From 0a57d3080145f67be64405e96171450bb3fa3eb3 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Wed, 2 Dec 2015 23:46:59 +0100 Subject: [PATCH 01/32] Update reduce.py --- PyAttract/reduce.py | 12 +++++++++--- 1 file changed, 9 insertions(+), 3 deletions(-) diff --git a/PyAttract/reduce.py b/PyAttract/reduce.py index 7a0df5d..a198766 100755 --- a/PyAttract/reduce.py +++ b/PyAttract/reduce.py @@ -11,7 +11,7 @@ parser = OptionParser(usage) # --ff option: choice of forcefield -parser.add_option("--ff",type="str",dest="ffversion",help="choice of CG force field: attract1, attract2 or scorpion") +parser.add_option("--ff",type="str",dest="ffversion",help="choice of CG force field: attract1, attract2, scorpion, or imc") # --cgopt option: choice of charge optimization with SCORPION parser.add_option("--cgopt", dest="optimizecharges", action="store_true", default=False, @@ -39,8 +39,8 @@ # define other parameter files cmd_options=[] -if options.ffversion not in ["attract1","attract2","scorpion"]: - sys.stderr.write ("Error: please choose one of the following CG force field: attract1, attract2 or scorpion\n") +if options.ffversion not in ["attract1","attract2","scorpion","imc"]: + sys.stderr.write ("Error: please choose one of the following CG force field: attract1, attract2, scorpion, or imc\n") sys.exit(1) if options.warning: if options.ffversion!="scorpion": @@ -72,3 +72,9 @@ prgname = os.path.join(thispath, "reduce_attract2.py") os.system(prgname + " %s"%" ".join(cmd_options)) + +if options.ffversion=="imc": + cmd_options.append(args[0]) + prgname = os.path.join(thispath, "reduce_imc.py") + + os.system(prgname + " %s"%" ".join(cmd_options)) From 14a6a6319818b29138e938c1ebce8622a9ad495a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Wed, 2 Dec 2015 23:49:45 +0100 Subject: [PATCH 02/32] Create reduce_imc.py --- PyAttract/reduce_imc.py | 386 ++++++++++++++++++++++++++++++++++++++++ 1 file changed, 386 insertions(+) create mode 100644 PyAttract/reduce_imc.py diff --git a/PyAttract/reduce_imc.py b/PyAttract/reduce_imc.py new file mode 100644 index 0000000..391d95b --- /dev/null +++ b/PyAttract/reduce_imc.py @@ -0,0 +1,386 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +import sys +import copy +import os +from optparse import OptionParser + + +from ptools import * + + +usage = "%prog --prot --dna atomic_file.pdb [--red file] [--ff file] [--conv file] [--allow_missing] > reduced_file.red" +version = "%prog 1.0" +parser = OptionParser(usage) + +# --prot option: reduce protein +parser.add_option("--prot", action="store_true", dest="molProt", default=False, help="reduce protein") + +# --dna option: reduce dna +parser.add_option("--dna", action="store_true", dest="molDna", default=False, help="reduce dna") + +# --red option: correspondance between atoms and beads (coarse grain) +parser.add_option("--red", action="store", type="string", dest="redName", help="correspondance file between atoms and beads") + +# --ff option: coarse grain force field parameters +#parser.add_option("--ff", action ="store", type="string", dest="ffName", help="force field parameters") # imc + +## --conv option: eventually, a correspondance between different names for the same atom +#parser.add_option("--conv", action='store', type='string', dest='convName', help='type conversion file') # imc + +parser.add_option("--allow_missing", action="store_true", dest="warning",default=False, help="don't stop program if atoms are missing, only display a warning on stderr") + + + +(options, args) = parser.parse_args() + +#========================================================== +# check options +#========================================================== + +# define reduce data files subdirectory +data_dir="reduce_data/" + +if ( (options.molProt or options.molDna) and ( len(args) > 0) ): + atomicName = args[0] + completePath=sys.argv[0] + scriptdir,scriptname = os.path.split(completePath) + if options.molProt: + redName = os.path.join(scriptdir,data_dir+"at2cg_imc.dat") + if options.molDna: + redName = os.path.join(scriptdir,data_dir+"at2cg.dna.dat") + ffName = os.path.join(scriptdir,data_dir+"ff_param.dat") # imc + #convName = os.path.join(scriptdir,data_dir+"type_conversion.dat") # imc +else: + parser.error("please specify molecule type (--prot or --dna) and atomic file") + +# define other parameter files +if options.redName: + redName = options.redName +#if options.ffName: # imc +# ffName = options.ffName # imc +#if options.convName: # imc +# convName = options.convName # imc + +#========================================================== +# check files +#========================================================== +# check if a required file is found +def checkFile(name): + flag = os.path.exists(name) + if not flag : + sys.stderr.write("ERROR: cannot find %s \n" %(name)) + exit(2) +checkFile(atomicName) +checkFile(redName) +#checkFile(ffName) # imc +#checkFile(convName) # imc + + + +#========================================================== +# classe Atom +#========================================================== +class AtomInBead: + 'Class definition for an atom in a bead' + def __init__(self, name, wgt): + self.name = name # atom name + self.x = 0.0 # x coordinate + self.y = 0.0 # y coordiante + self.z = 0.0 # z coordinate + self.weight = wgt # atom weight (within a bead) + self.found = 0 # atom found or not (not found by default) + + def Show(self): + return "%s %8.3f %8.3f %8.3f %3.1f %d" %(self.name, self.x, self.y, self.z, self.weight, self.found) + + +#========================================================== +# class Bead +#========================================================== +class Bead: + 'Class definition for a bead' + def __init__(self, name, id): + self.name = name # bead name + self.id = id # bead id + self.size = 0 # bead size (number of atoms inside) + self.listOfAtomNames = [] # list of all atom names + self.listOfAtoms = [] # list of all atoms (AtomInBead) + + def Show(self): + return "%s %d %d" %(self.name, self.id, self.size) + + +#========================================================== +# class Res +#========================================================== +class CoarseRes: + 'Class definition for coarse grain (reduced) protein residue (or DNA base)' + def __init__(self): + self.listOfBeadId = [] # list of bead id in res + self.listOfBeads = [] # list of beads in res + + def Add(self, residue): + 'Add in a residue atoms from bead' + for at in residue: + at_name = at[1] + at_wgt = float(at[2]) + bd_id = int(at[3]) + bd_name = at[4] + if at_name != 'EMPTY': # EMPTY is a special tag to deal with glycine + # in bead not in residue than create it + if bd_id not in self.listOfBeadId: + self.listOfBeadId.append(bd_id) + self.listOfBeads.append(Bead(bd_name, bd_id)) + # add atom in bead in residue + bead_position = self.listOfBeadId.index(bd_id) + bead = self.listOfBeads[bead_position] + bead.listOfAtomNames.append(at_name) + atInBd = AtomInBead(at_name, at_wgt) + bead.listOfAtoms.append(atInBd) + bead.size += 1 + # update bead in residue + self.listOfBeads[bead_position] = bead + # return the number of bead per residue + return len(self.listOfBeadId) + + + def FillAtom(self, at_name, x, y, z): + 'Fill an atom from bead with coordinates' + # quickly check atom in atom list + # 1: browse beads + for bead in self.listOfBeads: + # 2: browse atoms in bead + if at_name in bead.listOfAtomNames: + # then find exactly where this atom is present + for atom in bead.listOfAtoms: + if at_name == atom.name: + atom.x = x + atom.y = y + atom.z = z + atom.found = 1 + #print "fill", atom.name, atom.x, atom.y, atom.z + + + def Reduce(self, infoResName, infoResId): + 'Reduce a bead with atoms present in bead' + output = [] + # reduce all beads in a residue + # for each bead in the residue + for bead in self.listOfBeads: + #print "reducing", bead.name, bead.id, "with", bead.listOfAtomNames + reduce_size = 0 + reduce_x = 0.0 + reduce_y = 0.0 + reduce_z = 0.0 + sum_wgt = 0.0 + # for each atom of a bead + for atom in bead.listOfAtoms: + if atom.found == 1: + reduce_size += 1 + reduce_x += atom.x * atom.weight + reduce_y += atom.y * atom.weight + reduce_z += atom.z * atom.weight + sum_wgt += atom.weight + else: + message="ERROR: missing atom %s in bead %s %2d for residue %s %d. Please fix your PDB!\n" \ + %(atom.name, bead.name, bead.id, infoResName, infoResId) + if options.warning: + sys.stderr.write(message) + sys.stderr.write("Continue execution as required ...\n") + else: + raise Exception(message) + if reduce_size == bead.size: + coord = Coord3D(reduce_x/sum_wgt, reduce_y/sum_wgt, reduce_z/sum_wgt) + output.append([coord, bead.name, bead.id]) + return output + + def Show(self): + for bead in self.listOfBeads: + print bead.name, bead.id, bead.size, bead.atomIdList + +#========================================================== +# definition of the ATTRACT coarse grain model +# needs beads definition from redName file +# and bead charges from ff_name file +#========================================================== +f = open(redName, 'r') +lines = f.readlines() +f.close() +# +# ARG CG 1.0 3 CG +# +resBeadAtomModel = {} + +# quickly parse file to get full list of protein residues / DNA bases +# and to create an empty dictionnary with residues or bases as keys +sys.stderr.write("%s: found the definition of residues " %(redName)) +for line in lines: + if (len(line) > 1) and (line[0] != '#'): + item = line.split() + if len(item) >= 5: # at least 5 fields are expected + res = item[0] + if (res != '*') and (res not in resBeadAtomModel.keys()): + resBeadAtomModel[res] = CoarseRes() + sys.stderr.write('%s ' %(res)) +sys.stderr.write('\n') + +# fill for each residue or base, the beads and atoms +sys.stderr.write("%s: created the partition for residues " %(redName)) +beadsInResidue = [] +for line in lines: + if (len(line) > 1) and (line[0] != '#'): + col = line.split() + if len(col) >= 5: # at least 5 fields are expected + beadsInResidue.append(col[0:5]) + if (line[0:4] == '#===') and (len(beadsInResidue) != 0): + if beadsInResidue[0][0] == "*": + # "*" means a common bead for all residues or bases + for res in resBeadAtomModel.keys(): + resBeadAtomModel[res].Add(beadsInResidue) + else: + # if not a common bead, add it just to the right residue (or base) + res = beadsInResidue[0][0] + bead_nb = resBeadAtomModel[res].Add(beadsInResidue) + sys.stderr.write('%s(%d beads) ' %(res, bead_nb)) + beadsInResidue = [] +sys.stderr.write('\n') + + +#========================================================== +# read force field parameter file to get bead charge +#========================================================== +#f = open(ffName, 'r') +#lines = f.readlines() +#f.close() +#sys.stderr.write('%s: reading force field parameters for bead ' %(ffName)) +beadChargeDic = {} +#for line in lines: +# if (len(line) > 1) and (line[0] != '#'): +# item = line.split() +# if len(item) < 5: # at least 5 fields are expected +# break +# beadId = int(item[0]) +# beadCharge = float(item[3]) +# beadChargeDic[beadId] = beadCharge +# sys.stderr.write('%d ' %(beadId)) +#sys.stderr.write('\n') + + +#========================================================== +# read file for type conversions (residues or atoms) +#========================================================== +resConv = {} +atomConv = {} +#f = open(convName, 'r') +#lines = f.readlines() +#f.close() +#for line in lines: +# if (len(line) > 1) and (line[0] != '#'): +# item = line.split() +# if len(item) == 2: # 2 fields => residue type conversion +# resOld = item[0] +# resNew = item[1] +# if resOld not in resConv.keys(): +# resConv[resOld] = resNew +# if len(item) == 3: # 3 fields => atom type conversion +# res = item[0] +# atomOld = item[1] +# atomNew = item[2] +# atomTagOld = res + '-' + atomOld +# atomTagNew = res + '-' + atomNew +# if atomTagOld not in atomConv.keys(): +# atomConv[atomTagOld] = atomTagNew + + +#========================================================== +# load atomic pdb file into Rigidbody object +#========================================================== +allAtom=Rigidbody(atomicName) +sys.stderr.write("Load atomic file %s with %d atoms \n" %(atomicName, len(allAtom))) + +#extract all 'atoms' objects +atomList=[] +for i in xrange(len(allAtom)): + atom = allAtom.CopyAtom(i) + # look for residue or base type conversion + resName = atom.residType + if resName in resConv.keys(): + atom.residType = resConv[resName] + # look for atom type conversion + atomTag = atom.residType + '-' + atom.atomType + if atomTag in atomConv.keys(): + atomName = atomConv[atomTag].split('-')[1] + atom.atomType = atomName + atomList.append(atom) + +#count residues +residueTagList=[] +coarseResList=[] +for atom in atomList: + resName = atom.residType + # create a unique identifier for every residue + # resTag is for instance "LEU-296-A" + resTag = resName + '-'+ str(atom.residId) + '-' + atom.chainId + if resTag not in residueTagList: + if resBeadAtomModel.has_key(resName): + residueTagList.append(resTag) + # add a pattern residue to the list of coarse residues for the protein + # beware of the hugly list copy: use copy.deepcopy() ! + coarseResList.append(copy.deepcopy(resBeadAtomModel[resName])) + else: + sys.stderr.write("WARNING: residue %s is unknown the residues <-> beads <-> atoms list !!\n" %(resName)) + sys.stderr.write(" : residue %s will not be reduced into coarse grain\n" %(resName)) +sys.stderr.write("Number of residues: %i\n" %(len(residueTagList))) + +#========================================================== +# iterate through all atoms and residues to fill beads +#========================================================== +sys.stderr.write("Reading all atoms and filling beads:\n") +for atom in atomList: + #resTag is like "LEU-296-A" + resTag = atom.residType + '-' + str(atom.residId) + '-' + atom.chainId + if resTag in residueTagList: + id = residueTagList.index(resTag) + coarseResList[id].FillAtom(atom.atomType, atom.coords.x, atom.coords.y, atom.coords.z) +#========================================================== +# reduce beads +#========================================================== +coarsegrainPdb = "" # complete coarse grain (reduced) pdb file +atomCnt = 0 # atom counter +sys.stderr.write("Coarse graining:\n") +for i in range(len(residueTagList)): + tag = residueTagList[i].split('-') + resName = tag[0] + resId = int(tag[1]) + coarseRes = coarseResList[i].Reduce(resName, resId) + for bead in coarseRes: + coord = bead[0] + atomName = bead[1] + atomTypeId = bead[2] + if atomTypeId in beadChargeDic: + atomCharge = beadChargeDic[atomTypeId] + else: + #sys.stderr.write("WARNING: cannot find charge of bead %s %2d in %s \n" %(atomName, atomTypeId, ffName)) # imc + #sys.stderr.write(" : set default charge to 0.0\n") # imc + atomCharge = 0.0 + prop = Atomproperty() + prop.atomType = atomName + atomCnt += 1 + prop.atomId = atomCnt + prop.residId = resId + prop.residType = resName + prop.chainId = ' ' + extra = ('%5i%8.3f%2i%2i') %(atomTypeId,atomCharge,0,0) + prop.extra = extra + newAtom = Atom(prop, coord) + coarsegrainPdb += newAtom.ToPdbString() + "\n" + +#========================================================== +# output coarse grain (reduced) pdb file +#========================================================== +sys.stdout.write("HEADER IMC REDUCED PDB FILE\n") +sys.stdout.write(coarsegrainPdb) +sys.stderr.write("Coarse grain (reduced) output") +sys.stderr.write(": %d beads \n" %(atomCnt)) From 5e1308c2303ba2e362032d6cc566adedfa2fc846 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Wed, 2 Dec 2015 23:52:24 +0100 Subject: [PATCH 03/32] Create at2cg_imc.dat --- PyAttract/reduce_data/at2cg_imc.dat | 468 ++++++++++++++++++++++++++++ 1 file changed, 468 insertions(+) create mode 100644 PyAttract/reduce_data/at2cg_imc.dat diff --git a/PyAttract/reduce_data/at2cg_imc.dat b/PyAttract/reduce_data/at2cg_imc.dat new file mode 100644 index 0000000..34a5774 --- /dev/null +++ b/PyAttract/reduce_data/at2cg_imc.dat @@ -0,0 +1,468 @@ +# version Nov. 2015 +# empty lines and lines starting with # are ignored + +# residue atom atom bead bead +# name name weight id name + +# 5 columns, other columns are ignored +# a residue definition must start and finish by a line starting with #=== +# add generic beads first + +# IMC/US force field +# Side chains beads are located at the centre of mass of the side chain (with CA weight of 1) +# Backbone beads are located at the centre of mass of the acetamide units comprising the alpha carbon +# atom names follow Amber naming + +#=== generic bead for all protein residues +* CA 12 1 BB +* C 12 1 BB +* O 16 1 BB +* N 14 1 BB +#* H 1 1 BB +#=== glycine +GLY EMPTY 0 0 EMPTY +#=== alanine +ALA CA 1 2 A +ALA CB 12 2 A +ALA HB1 1 2 A +ALA HB2 1 2 A +ALA HB3 1 2 A +#=== arginine +ARG CA 1 3 R +ARG CB 12 3 R +ARG HB1 12 3 R +ARG HB2 12 3 R +ARG CG 12 3 R +ARG HG1 1 3 R +ARG HG2 1 3 R +ARG CD 12 3 R +ARG HD1 1 3 R +ARG HD2 1 3 R +ARG NE 14 3 R +ARG HE 1 3 R +ARG CZ 12 3 R +ARG NH1 14 3 R +ARG HH12 1 3 R +ARG HH12 1 3 R +ARG NH2 14 3 R +ARG HH21 1 3 R +ARG HH22 1 3 R +#=== asparte +ASP CA 1 4 D +ASP CB 12 4 D +ASP HB1 12 4 D +ASP HB2 12 4 D +ASP CG 12 4 D +ASP OD1 16 4 D +ASP OD2 16 4 D +#=== aspartic acid +ASH CA 1 5 DH +ASH CB 12 5 DH +ASH HB1 12 5 DH +ASH HB2 12 5 DH +ASH CG 12 5 DH +ASH OD1 16 5 DH +ASH OD2 16 5 DH +ASH HD2 1 5 DH +#=== asparagine +ASN CA 1 6 N +ASN CB 12 6 N +ASN HB1 1 6 N +ASN HB2 1 6 N +ASN CG 12 6 N +ASN OD1 16 6 N +ASN ND2 14 6 N +ASN HD21 1 6 N +ASN HD22 1 6 N +#=== cysteine +CYS CA 1 7 C +CYS CB 12 7 C +CYS HB1 1 7 C +CYS HB2 1 7 C +CYS SG 32 7 C +CYS HG 1 7 C +#=== glutamate +GLU CA 1 8 E +GLU CB 12 8 E +GLU HB1 1 8 E +GLU HB2 1 8 E +GLU CG 12 8 E +GLU HG1 1 8 E +GLU HG2 1 8 E +GLU CD 12 8 E +GLU OE1 16 8 E +GLU OE2 16 8 E +#=== glutamic acid +GLH CA 1 9 EH +GLH CB 12 9 EH +GLH HB1 1 9 EH +GLH HB2 1 9 EH +GLH CG 12 9 EH +GLH HG1 1 9 EH +GLH HG2 1 9 EH +GLH CD 12 9 EH +GLH OE1 16 9 EH +GLH OE2 16 9 EH +GLH HE2 1 9 EH +#=== glutamine +GLN CA 1 10 Q +GLN CB 12 10 Q +GLN HB1 1 10 Q +GLN HB2 1 10 Q +GLN CG 12 10 Q +GLN HG1 1 10 Q +GLN HG2 1 10 Q +GLN CD 12 10 Q +GLN OE1 16 10 Q +GLN NE2 14 10 Q +GLN HE21 1 10 Q +GLN HE22 1 10 Q +#=== histidine (tautomer delta) +HID CA 1 11 HD +HID CB 12 11 HD +HID HB1 1 11 HD +HID HB2 1 11 HD +HID CG 12 11 HD +HID ND1 14 11 HD +HID HD1 1 11 HD +HID CD2 12 11 HD +HID HD2 1 11 HD +HID NE2 14 11 HD +HID CE1 12 11 HD +HID HE1 1 11 HD +#=== histidine (tautomer epsilon) +HIE CA 1 12 HE +HIE CB 12 12 HE +HIE HB1 1 12 HE +HIE HB2 1 12 HE +HIE CG 12 12 HE +HIE ND1 14 12 HE +HIE CD2 12 12 HE +HIE HD2 1 12 HE +HIE NE2 14 12 HE +HIE HE2 1 12 HE +HIE CE1 12 12 HE +HIE HE1 1 12 HE +#=== histidine (protonated) +HIH CA 1 13 HH +HIH CB 12 13 HH +HIH HB1 1 13 HH +HIH HB2 1 13 HH +HIH CG 12 13 HH +HIH ND1 14 13 HH +HIH HD1 1 13 HH +HIH CD2 12 13 HH +HIH HD2 1 13 HH +HIH NE2 14 13 HH +HIH HE2 1 13 HH +HIH CE1 12 13 HH +HIH HE1 1 13 HH +#=== isoleucine +ILE CA 1 14 I +ILE CB 12 14 I +ILE HB 1 14 I +ILE CG1 12 14 I +ILE HG11 1 14 I +ILE HG12 1 14 I +ILE CG2 12 14 I +ILE HG21 1 14 I +ILE HG22 1 14 I +ILE CD 12 14 I +ILE HD1 1 14 I +ILE HD2 1 14 I +ILE HD3 1 14 I +#=== leucine +LEU CA 1 15 L +LEU CB 12 15 L +LEU HB1 1 15 L +LEU HB2 1 15 L +LEU CG 12 15 L +LEU HG 1 15 L +LEU CD1 12 15 L +LEU HD11 1 15 L +LEU HD12 1 15 L +LEU HD13 1 15 L +LEU CD2 12 15 L +LEU HD21 1 15 L +LEU HD22 1 15 L +LEU HD23 1 15 L +#=== lysine +LYS CA 1 16 K +LYS CB 12 16 K +LYS HB1 1 16 K +LYS HB2 1 16 K +LYS CG 12 16 K +LYS HG1 1 16 K +LYS HG2 1 16 K +LYS CD 12 16 K +LYS HD1 1 16 K +LYS HD2 1 16 K +LYS CE 12 16 K +LYS HE1 1 16 K +LYS HE2 1 16 K +LYS NZ 14 16 K +LYS HZ1 1 16 K +LYS HZ2 1 16 K +LYS HZ3 1 16 K +#=== lysine (neutral) +LYN CA 1 17 KN +LYN CB 12 17 KN +LYN HB1 1 17 KN +LYN HB2 1 17 KN +LYN CG 12 17 KN +LYN HG1 1 17 KN +LYN HG2 1 17 KN +LYN CD 12 17 KN +LYN HD1 1 17 KN +LYN HD2 1 17 KN +LYN CE 12 17 KN +LYN HE1 1 17 KN +LYN HE2 1 17 KN +LYN NZ 14 17 KN +LYN HZ1 1 17 KN +LYN HZ2 1 17 KN +#=== acetyl-lysine (neutral) +KAC CA 1 18 KA +KAC CB 12 18 KA +KAC HB1 1 18 KA +KAC HB2 1 18 KA +KAC CG 12 18 KA +KAC HG1 1 18 KA +KAC HG2 1 18 KA +KAC CD 12 18 KA +KAC HD1 1 18 KA +KAC HD2 1 18 KA +KAC CE 12 18 KA +KAC HE1 1 18 KA +KAC HE2 1 18 KA +KAC NZ 14 18 KA +KAC HZ 1 18 KA +KAC CH 12 18 KA +KAC OH 16 18 KA +KAC CH3 12 18 KA +KAC HT1 1 18 KA +KAC HT2 1 18 KA +KAC HT3 1 18 KA +#=== trimethyl-lysine +K3M CA 1 19 KM +K3M CB 12 19 KM +K3M HB1 1 19 KM +K3M HB2 1 19 KM +K3M CG 12 19 KM +K3M HG1 1 19 KM +K3M HG2 1 19 KM +K3M CD 12 19 KM +K3M HD1 1 19 KM +K3M HD2 1 19 KM +K3M CE 12 19 KM +K3M HE1 1 19 KM +K3M HE2 1 19 KM +K3M NZ 14 19 KM +K3M CM1 12 19 KM +K3M CH11 1 19 KM +K3M CH12 1 19 KM +K3M CH13 1 19 KM +K3M CM2 12 19 KM +K3M CH21 1 19 KM +K3M CH22 1 19 KM +K3M CH23 1 19 KM +K3M CM3 12 19 KM +K3M CH31 1 19 KM +K3M CH32 1 19 KM +K3M CH33 1 19 KM +#=== methionine +MET CA 1 20 M +MET CB 12 20 M +MET HB1 1 20 M +MET HB2 1 20 M +MET CG 12 20 M +MET HG1 1 20 M +MET HG2 1 20 M +MET SD 32 20 M +MET CE 12 20 M +MET HE1 1 20 M +MET HE2 1 20 M +MET HE3 1 20 M +#=== phenylalanine +PHE CA 1 21 F +PHE CB 12 21 F +PHE HB1 1 21 F +PHE HB2 1 21 F +PHE CG 12 21 F +PHE CD1 12 21 F +PHE HD1 1 21 F +PHE CD2 12 21 F +PHE HD2 1 21 F +PHE CE1 12 21 F +PHE HE1 1 21 F +PHE CE2 12 21 F +PHE HE1 1 21 F +PHE CZ 12 21 F +PHE HZ 1 21 F +#=== proline +PRO CA 1 22 P +PRO CB 12 22 P +PRO HB1 1 22 P +PRO HB2 1 22 P +PRO CG 12 22 P +PRO HG1 1 22 P +PRO HG2 1 22 P +PRO CD 12 22 P +PRO HD1 1 22 P +PRO HD2 1 22 P +#=== serine +SER CA 1 23 S +SER CB 12 23 S +SER HB1 1 23 S +SER HB2 1 23 S +SER OG 16 23 S +SER HG 1 23 S +#=== phosphoserine (-1) +SP1 CA 1 24 SP +SP1 CB 12 24 SP +SP1 HB1 1 24 SP +SP1 HB2 1 24 SP +SP1 OG 16 24 SP +SP1 P 31 24 SP +SP1 O1P 16 24 SP +SP1 O2P 16 24 SP +SP1 O3P 16 24 SP +SP1 HO3 1 24 SP +#=== phosphoserine (-2) +SP2 CA 1 25 SP2 +SP2 CB 12 25 SP2 +SP2 HB1 1 25 SP2 +SP2 HB2 1 25 SP2 +SP2 OG 16 25 SP2 +SP2 P 31 25 SP2 +SP2 O1P 16 25 SP2 +SP2 O2P 16 25 SP2 +SP2 O3P 16 25 SP2 +#=== threonine +THR CA 1 26 T +THR CB 12 26 T +THR HB 1 26 T +THR OG1 16 26 T +THR HG1 1 26 T +THR CG2 12 26 T +THR HG21 1 26 T +THR HG22 1 26 T +THR HG23 1 26 T +#=== phosphothreonine (-1) +TP1 CA 1 27 TP +TP1 CB 12 27 TP +TP1 HB 1 27 TP +TP1 OG1 16 27 TP +TP1 CG2 12 27 TP +TP1 HG21 1 27 TP +TP1 HG22 1 27 TP +TP1 HG23 1 27 TP +TP1 P 31 27 TP +TP1 O1P 16 27 TP +TP1 O2P 16 27 TP +TP1 O3P 16 27 TP +TP1 HO3 1 27 TP +#=== phosphothreonine (-2) +TP2 CA 1 28 TP2 +TP2 CB 12 28 TP2 +TP2 HB 1 28 TP2 +TP2 OG1 16 28 TP2 +TP2 CG2 12 28 TP2 +TP2 HG21 1 28 TP2 +TP2 HG22 1 28 TP2 +TP2 HG23 1 28 TP2 +TP2 P 31 28 TP2 +TP2 O1P 16 28 TP2 +TP2 O2P 16 28 TP2 +TP2 O3P 16 28 TP2 +#=== tyrosine +TYR CA 1 29 Y +TYR CB 12 29 Y +TYR HB1 1 29 Y +TYR HB2 1 29 Y +TYR CG 12 29 Y +TYR CD1 12 29 Y +TYR HD1 1 29 Y +TYR CD2 12 29 Y +TYR HD1 1 29 Y +TYR CE1 12 29 Y +TYR HE1 1 29 Y +TYR CE2 12 29 Y +TYR HE2 1 29 Y +TYR CZ 12 29 Y +TYR OH 16 29 Y +TYR HH 1 29 Y +#=== phosphotyrosine (-1) +YP1 CA 1 30 YP +YP1 CB 12 30 YP +YP1 HB1 1 30 YP +YP1 HB2 1 30 YP +YP1 CG 12 30 YP +YP1 CD1 12 30 YP +YP1 HD1 1 30 YP +YP1 CD2 12 30 YP +YP1 HD1 1 30 YP +YP1 CE1 12 30 YP +YP1 HE1 1 30 YP +YP1 CE2 12 30 YP +YP1 HE2 1 30 YP +YP1 CZ 12 30 YP +YP1 OH 16 30 YP +YP1 P 31 30 YP +YP1 O1P 16 30 YP +YP1 O2P 16 30 YP +YP1 O3P 16 30 YP +YP1 HO3 1 30 YP +#=== phosphotyrosine (-2) +YP2 CA 1 31 YP2 +YP2 CB 12 31 YP2 +YP2 HB1 1 31 YP2 +YP2 HB2 1 31 YP2 +YP2 CG 12 31 YP2 +YP2 CD1 12 31 YP2 +YP2 HD1 1 31 YP2 +YP2 CD2 12 31 YP2 +YP2 HD1 1 31 YP2 +YP2 CE1 12 31 YP2 +YP2 HE1 1 31 YP2 +YP2 CE2 12 31 YP2 +YP2 HE2 1 31 YP2 +YP2 CZ 12 31 YP2 +YP2 OH 16 31 YP2 +YP2 P 31 31 YP2 +YP2 O1P 16 31 YP2 +YP2 O2P 16 31 YP2 +YP2 O3P 16 31 YP2 +#=== tryptophan +TRP CA 1 32 W +TRP CB 12 32 W +TRP HB1 1 32 W +TRP HB2 1 32 W +TRP CG 12 32 W +TRP CD1 12 32 W +TRP HD1 1 32 W +TRP CD2 12 32 W +TRP NE1 14 32 W +TRP HE1 1 32 W +TRP CE2 12 32 W +TRP CE3 12 32 W +TRP HE3 1 32 W +TRP CH2 12 32 W +TRP HH2 1 32 W +TRP CZ3 12 32 W +TRP HZ3 1 32 W +TRP CZ2 12 32 W +TRP HZ2 1 32 W +#=== valine +VAL CA 1 33 V +VAL CB 12 33 V +VAL HB 12 33 V +VAL CG1 12 33 V +VAL HG11 1 33 V +VAL HG12 1 33 V +VAL HG13 1 33 V +VAL CG2 12 33 V +VAL HG21 1 33 V +VAL HG22 1 33 V +VAL HG23 1 33 V +#=== From 2eced9c2e76b5386428d5ffc1a1a8a3539b18d0a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Wed, 2 Dec 2015 23:55:32 +0100 Subject: [PATCH 04/32] Update attract.py --- PyAttract/attract.py | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/PyAttract/attract.py b/PyAttract/attract.py index 4d2016a..681d0b2 100755 --- a/PyAttract/attract.py +++ b/PyAttract/attract.py @@ -231,7 +231,7 @@ def checkFile(name, comment): def check_ffversion(reduced): header = open(reduced, 'r').readline() if not 'HEADER' in header: - sys.stderr.write("ERROR: reduced PDB file must contain a HEADER line specifying the chosen forcefield (scorpion, attract1, attract2)\n") + sys.stderr.write("ERROR: reduced PDB file must contain a HEADER line specifying the chosen forcefield (scorpion, attract1, attract2, imc)\n") sys.exit(1) #read cg format: @@ -260,7 +260,11 @@ def check_ffversion(reduced): 'ff_class': AttractForceField2, 'minimizer_class': Lbfgs }, - + + 'IMC': {'ff_file': 'imc.par', + 'ff_class': ImcForceField, + 'minimizer_class': Lbfgs + }, } From bb981542b7a6662580f07102d551c932248d8436 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Wed, 2 Dec 2015 23:59:55 +0100 Subject: [PATCH 05/32] Update attractrigidbody.h --- headers/attractrigidbody.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/headers/attractrigidbody.h b/headers/attractrigidbody.h index e014ae2..391569f 100644 --- a/headers/attractrigidbody.h +++ b/headers/attractrigidbody.h @@ -106,7 +106,7 @@ class AttractRigidbody: public Rigidbody friend class AttractForceField1; friend class McopForceField; friend class ScorpionForceField; - + friend class ImcForceField; }; //end class AttractRigid From 8291bd8b22d0cb768de7acce350d49f8046ed026 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Thu, 3 Dec 2015 00:03:19 +0100 Subject: [PATCH 06/32] Create imcforcefield.cpp --- src/imcforcefield.cpp | 228 ++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 228 insertions(+) create mode 100644 src/imcforcefield.cpp diff --git a/src/imcforcefield.cpp b/src/imcforcefield.cpp new file mode 100644 index 0000000..45b1ddf --- /dev/null +++ b/src/imcforcefield.cpp @@ -0,0 +1,228 @@ +/**************************************************************************** + * Copyright (C) 2014 Adrien Saladin * + * adrien.saladin@gmail.com * + * * + * This program is free software: you can redistribute it and/or modify * + * it under the terms of the GNU General Public License as published by * + * the Free Software Foundation, either version 3 of the License, or * + * (at your option) any later version. * + * * + * This program is distributed in the hope that it will be useful, * + * but WITHOUT ANY WARRANTY; without even the implied warranty of * + * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * + * GNU General Public License for more details. * + * * + * You should have received a copy of the GNU General Public License * + * along with this program. If not, see . * + * * + ***************************************************************************/ +/* + * + * Implementation of IMC/US force field + * + * Naome A. 2013 + * + * Functional form: + * U(x) = A/x**12 + B1*exp(-C1*(x-x1)**2) + B2*exp(-C2*(x-x2)**2) + B3*exp(-C3*(x-x3)**2) + B4*exp(-C4*(x-x4)**2) + B5*exp(-C5*(x-x5)**2) + Q*138.935485/(80*x) + */ + +#include "imcforcefield.h" + +#include +#include +#include +#include + + + +using namespace std; + +namespace PTools +{ + + + + + +ImcForceField::ImcForceField(std::string paramsFileName, dbl cutoff) +{ + + InitParams(paramsFileName); + + m_rstk=0.0; //no restraint by default + m_cutoff = cutoff; + +} + + +void ImcForceField::InitParams(const std::string & paramsFileName ) +{ + + std::ifstream aminon(paramsFileName.c_str()); + if (!aminon) + { + //the file cannot be opened + std::string msg = "imcforcefield.cpp: Cannot Locate file forcefield parameters (imc.par)\n"; + std::cerr << msg ; + throw std::invalid_argument(msg); + } + + uint count = 0; + uint linenb = 0; + + while (!aminon.eof()) + { + + std::string line; + std::getline(aminon, line); + cout << line << endl; + + linenb++; + + if (line[0] == '#') + { + cout << "skipping line " << linenb << endl; + continue; + } + + + count ++; + + Parameters p; + std::string type1, type2; + dbl Bi,xi,Ci; + + std::istringstream linestream(line); + + linestream >> p.id1 >> p.id2 >> type1 >> type2; + linestream >> p.Q >> p.A >> p.N; + + p.id1--; + p.id2--; //convert ids to C-style + +// cout <<"at line " << linenb << " id1, id2: " << p.id1 <<" "<< p.id2 << endl; + + assert(p.id1 < 34); + assert(p.id2 < 34); + +// cout << "**id: " << p.id1 << " " << p.id2 << ";Q: " << p.Q << "; A="<< p.A << "; N=" << p.N << " "; + + while(!linestream.eof()) + { + + linestream >> Bi >> xi >> Ci; // ! parameters are in kJ and nm units ! + p.B.push_back(Bi/4.184/1e12); // from kJ.mol^-1.nm^12 to kcal.mol^-1.A^12 + p.X.push_back(xi/10.0); // from nm to A + p.C.push_back(Ci/100.0); // from nm^-2 to A^-2 + +// cout << Bi << " " << xi << " " << Ci << " " ; + } + +// cout << endl; + + + this->m_parameters[p.id1][p.id2] = p; + this->m_parameters[p.id2][p.id1] = p; //this is a symetric array + + + } + +} + + +dbl ImcForceField::nonbon8_forces(AttractRigidbody& rec, AttractRigidbody& lig, AttractPairList & pairlist, std::vector& forcerec, std::vector& forcelig, bool print) +{ + + assert(forcerec.size() == rec.Size()); + assert(forcelig.size() == lig.Size()); + + dbl sumLJ=0.0 ; // initialize total vdW energy + dbl sumElectrostatic=0.0; // initialize total electrostatic energy + + + //synchronize coordinates for using unsafeGetCoords + rec.syncCoords(); + lig.syncCoords(); + + Coord3D a, b; + + for (uint iter=0; iter Bij = m_parameters[rAtomCat][lAtomCat].B; // return Gaussian parameters + std::vector Xij = m_parameters[rAtomCat][lAtomCat].X; + std::vector Cij = m_parameters[rAtomCat][lAtomCat].C; + + + lig.unsafeGetCoords(jl,a); + rec.unsafeGetCoords(ir,b); + + Coord3D dx = a-b ; // distance vector + dbl r2 = Norm2(dx); // square of the norm of dx + dbl r1 = Norm(dx); // norm of dx + + if (r2 < 0.001 ) r2=0.001; + + // vdW part + dbl rr1 = 1.0/r1; + dbl rr2 = rr1*rr1; // 1/r^2 + dbl rr26 = rr2*rr2*rr2*rr2*rr2*rr2; // 1/r^12 + dbl repwall = Aij*rr26; // repulsive wall energy + dbl G[5]; // declare array of 5 Gaussian energies + dbl vlj=0.0; // declare and initialize the vdW energy for current pair + dbl fb=0.0; // declare and initialize the minus derivative of the energy + for ( uint i=0; i<=Bij.size(); i++) // loop over Gaussians + { + dbl gdist = r1-Xij[i]; + G[i] = Bij[i]*exp(-Cij[i]*(gdist*gdist)); // calculate energy of Gaussian i + vlj += G[i]; + fb += 2.0*Cij[i]*Cij[i]*gdist*G[i]; // -dG/dr=2BijCij(rij-Xij)G + } + + vlj += repwall; + sumLJ += vlj; + + fb += 12.0*repwall*rr1; + + dx = rr1*dx; // distance vector normalized to unity (dx/Norm(dx)) + + Coord3D fdb = fb*dx ; + + //assign force to the atoms: + forcelig[jl] -= fdb ; + forcerec[ir] += fdb ; + + + // electrostatic part + if (fabs(Qij) > 0.0) + { + dbl et = Qij*(332.053986/80.0)*rr1; + sumElectrostatic += et; + + Coord3D fdb = (332.053986/80.0)*rr2*dx; + forcelig[jl] -= fdb ; + forcerec[ir] += fdb ; + + + } + + m_vdw = sumLJ; + m_elec = sumElectrostatic; + + return sumLJ + sumElectrostatic; + + } + +} + + + +} //namespace PTools From a49fb95d5db8f36090048b0e6003341214f63e5a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Thu, 3 Dec 2015 00:05:02 +0100 Subject: [PATCH 07/32] Create imcforcefield.h --- headers/imcforcefield.h | 94 +++++++++++++++++++++++++++++++++++++++++ 1 file changed, 94 insertions(+) create mode 100644 headers/imcforcefield.h diff --git a/headers/imcforcefield.h b/headers/imcforcefield.h new file mode 100644 index 0000000..289432b --- /dev/null +++ b/headers/imcforcefield.h @@ -0,0 +1,94 @@ +/**************************************************************************** + * Copyright (C) 2014 Adrien Saladin * + * adrien.saladin@gmail.com * + * * + * This program is free software: you can redistribute it and/or modify * + * it under the terms of the GNU General Public License as published by * + * the Free Software Foundation, either version 3 of the License, or * + * (at your option) any later version. * + * * + * This program is distributed in the hope that it will be useful, * + * but WITHOUT ANY WARRANTY; without even the implied warranty of * + * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * + * GNU General Public License for more details. * + * * + * You should have received a copy of the GNU General Public License * + * along with this program. If not, see . * + * * + ***************************************************************************/ +/* + * + * Implementation of IMC/US force field + * + * Naome A. 2013 + * + * Functional form: + * U(x) = A/x**12 + B1*exp(-C1*(x-x1)**2) + B2*exp(-C2*(x-x2)**2) + B3*exp(-C3*(x-x3)**2) + B4*exp(-C4*(x-x4)**2) + B5*exp(-C5*(x-x5)**2) + Q*138.935485/(80*x) + */ + + +#ifndef IMCFORCEFIELD_H +#define IMCFORCEFIELD_H + +#include "attractforcefield.h" + + +namespace PTools { + + + +class ImcForceField: public BaseAttractForceField +{ + + + +public: + + ImcForceField(std::string paramsFileName, dbl cutoff); //constructor + void InitParams(const std::string & paramsFileName); //read and initalize forcefield parameters + + dbl nonbon8_forces(AttractRigidbody& rec, AttractRigidbody& lig, AttractPairList & pairlist, std::vector& forcerec, std::vector& forcelig, bool print=false); + + + + + + virtual ~ImcForceField() {}; + +private: + + struct Parameters // all parameters needed for bead-bead interaction + { + uint id1; //id of first atom + uint id2; + int Q; + dbl A; + uint N; // number of gaussians (redundant with B.size()) + + std::vector B; + std::vector X; + std::vector C; + + }; + + dbl m_rstk; + + void setDummyTypeList(AttractRigidbody& lig) { + std::vector dummytypes; + lig.setDummyTypes(dummytypes); + }; //forcefield1 has no dummy type + + Parameters m_parameters[33][33] ; + int m_nbparameters[33][33]; // number of gaussians needed to describe the interaction between two atom types + + + +}; + + + +} // namespace PTools + + + +#endif //IMCFORCEFIELD_H From 458a30b18cbd811c0135c9d6135a0d36a47836ca Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Thu, 3 Dec 2015 00:06:31 +0100 Subject: [PATCH 08/32] Update setup.py --- setup.py | 1 + 1 file changed, 1 insertion(+) diff --git a/setup.py b/setup.py index ed4a460..fd6f70d 100644 --- a/setup.py +++ b/setup.py @@ -109,6 +109,7 @@ def find_header(names, paths, useEnvPath=False): "pdbio.cpp", "superpose.cpp", "scorpionforcefield.cpp", + "imcforcefield.cpp", "minimizers/lbfgs_interface.cpp", "minimizers/routines.c", "minimizers/lbfgs_wrapper/lbfgsb_wrapper.cpp", From c2050cda37c5e6ac194e0785a221b25d84e686a8 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Thu, 3 Dec 2015 00:13:14 +0100 Subject: [PATCH 09/32] Create ligandH.pdb chain I from 1CGI PDB file. Hydrogens added with gromacs pdb2gmx (amber99). ../PyAttract/reduce.py --ff imc ligandH.pdb > ligandH.red --- imc_test/ligandH.pdb | 858 +++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 858 insertions(+) create mode 100644 imc_test/ligandH.pdb diff --git a/imc_test/ligandH.pdb b/imc_test/ligandH.pdb new file mode 100644 index 0000000..0a0835d --- /dev/null +++ b/imc_test/ligandH.pdb @@ -0,0 +1,858 @@ +ATOM 1 N ASP I 1 64.858 34.034 29.789 1.00 0.00 N +ATOM 2 H1 ASP I 1 64.358 34.514 30.510 1.00 0.00 +ATOM 3 H2 ASP I 1 64.310 33.266 29.458 1.00 0.00 +ATOM 4 H3 ASP I 1 65.724 33.693 30.154 1.00 0.00 +ATOM 5 CA ASP I 1 65.126 34.963 28.675 1.00 0.00 C +ATOM 6 HA ASP I 1 65.681 35.657 29.133 1.00 0.00 +ATOM 7 CB ASP I 1 65.899 34.294 27.517 1.00 0.00 C +ATOM 8 HB1 ASP I 1 66.463 34.981 27.059 1.00 0.00 +ATOM 9 HB2 ASP I 1 65.245 33.911 26.865 1.00 0.00 +ATOM 10 CG ASP I 1 66.807 33.170 28.019 1.00 0.00 C +ATOM 11 OD1 ASP I 1 66.825 32.872 29.277 1.00 0.00 O +ATOM 12 OD2 ASP I 1 67.553 32.521 27.194 1.00 0.00 O +ATOM 13 C ASP I 1 63.870 35.622 28.099 1.00 0.00 C +ATOM 14 O ASP I 1 63.953 36.489 27.216 1.00 0.00 O +ATOM 15 N SER I 2 62.670 35.277 28.565 1.00 0.00 N +ATOM 16 H SER I 2 62.566 34.603 29.296 1.00 0.00 +ATOM 17 CA SER I 2 61.505 35.936 27.952 1.00 0.00 C +ATOM 18 HA SER I 2 61.840 36.878 27.979 1.00 0.00 +ATOM 19 CB SER I 2 61.230 35.359 26.565 1.00 0.00 C +ATOM 20 HB1 SER I 2 62.042 35.426 25.985 1.00 0.00 +ATOM 21 HB2 SER I 2 60.468 35.836 26.127 1.00 0.00 +ATOM 22 OG SER I 2 60.882 33.988 26.664 1.00 0.00 O +ATOM 23 HG SER I 2 60.705 33.622 25.750 1.00 0.00 +ATOM 24 C SER I 2 60.149 35.860 28.689 1.00 0.00 C +ATOM 25 O SER I 2 60.080 35.363 29.832 1.00 0.00 O +ATOM 26 N LEU I 3 59.277 36.412 27.842 1.00 0.00 N +ATOM 27 H LEU I 3 59.694 36.688 26.976 1.00 0.00 +ATOM 28 CA LEU I 3 57.812 36.707 27.906 1.00 0.00 C +ATOM 29 HA LEU I 3 57.861 37.703 27.976 1.00 0.00 +ATOM 30 CB LEU I 3 57.101 36.120 26.697 1.00 0.00 C +ATOM 31 HB1 LEU I 3 57.580 36.420 25.872 1.00 0.00 +ATOM 32 HB2 LEU I 3 56.163 36.466 26.683 1.00 0.00 +ATOM 33 CG LEU I 3 57.059 34.592 26.710 1.00 0.00 C +ATOM 34 HG LEU I 3 57.378 34.353 27.627 1.00 0.00 +ATOM 35 CD1 LEU I 3 55.657 34.034 26.461 1.00 0.00 C +ATOM 36 HD11 LEU I 3 55.688 33.035 26.480 1.00 0.00 +ATOM 37 HD12 LEU I 3 55.036 34.362 27.173 1.00 0.00 +ATOM 38 HD13 LEU I 3 55.330 34.340 25.567 1.00 0.00 +ATOM 39 CD2 LEU I 3 57.955 33.970 25.639 1.00 0.00 C +ATOM 40 HD21 LEU I 3 57.892 32.973 25.689 1.00 0.00 +ATOM 41 HD22 LEU I 3 57.657 34.278 24.735 1.00 0.00 +ATOM 42 HD23 LEU I 3 58.902 34.252 25.792 1.00 0.00 +ATOM 43 C LEU I 3 56.989 36.189 29.080 1.00 0.00 C +ATOM 44 O LEU I 3 57.523 35.882 30.155 1.00 0.00 O +ATOM 45 N GLY I 4 55.710 35.499 29.216 1.00 0.00 N +ATOM 46 H GLY I 4 55.495 34.590 28.858 1.00 0.00 +ATOM 47 CA GLY I 4 54.789 36.370 29.971 1.00 0.00 C +ATOM 48 HA1 GLY I 4 55.057 37.325 29.847 1.00 0.00 +ATOM 49 HA2 GLY I 4 54.830 36.136 30.942 1.00 0.00 +ATOM 50 C GLY I 4 53.388 36.119 29.409 1.00 0.00 C +ATOM 51 O GLY I 4 53.043 35.009 28.975 1.00 0.00 O +ATOM 52 N ARG I 5 52.610 37.150 29.393 1.00 0.00 N +ATOM 53 H ARG I 5 53.030 37.983 29.752 1.00 0.00 +ATOM 54 CA ARG I 5 51.259 37.320 28.957 1.00 0.00 C +ATOM 55 HA ARG I 5 51.428 38.251 28.634 1.00 0.00 +ATOM 56 CB ARG I 5 50.697 36.513 27.769 1.00 0.00 C +ATOM 57 HB1 ARG I 5 50.519 35.570 28.052 1.00 0.00 +ATOM 58 HB2 ARG I 5 51.353 36.516 27.015 1.00 0.00 +ATOM 59 CG ARG I 5 49.396 37.156 27.309 1.00 0.00 C +ATOM 60 HG1 ARG I 5 49.483 38.144 27.441 1.00 0.00 +ATOM 61 HG2 ARG I 5 48.662 36.805 27.891 1.00 0.00 +ATOM 62 CD ARG I 5 48.923 36.984 25.936 1.00 0.00 C +ATOM 63 HD1 ARG I 5 49.717 36.768 25.368 1.00 0.00 +ATOM 64 HD2 ARG I 5 48.528 37.854 25.641 1.00 0.00 +ATOM 65 NE ARG I 5 47.929 35.958 25.689 1.00 0.00 N +ATOM 66 HE ARG I 5 46.970 36.187 25.857 1.00 0.00 +ATOM 67 CZ ARG I 5 48.212 34.715 25.248 1.00 0.00 C +ATOM 68 NH1 ARG I 5 49.417 34.199 24.993 1.00 0.00 N +ATOM 69 HH11 ARG I 5 50.237 34.755 25.127 1.00 0.00 +ATOM 70 HH12 ARG I 5 49.499 33.257 24.668 1.00 0.00 +ATOM 71 NH2 ARG I 5 47.104 33.964 25.039 1.00 0.00 N +ATOM 72 HH21 ARG I 5 46.198 34.350 25.213 1.00 0.00 +ATOM 73 HH22 ARG I 5 47.192 33.023 24.711 1.00 0.00 +ATOM 74 C ARG I 5 50.259 37.136 30.112 1.00 0.00 C +ATOM 75 O ARG I 5 50.048 36.040 30.628 1.00 0.00 O +ATOM 76 N GLU I 6 49.657 38.274 30.384 1.00 0.00 N +ATOM 77 H GLU I 6 49.926 39.082 29.860 1.00 0.00 +ATOM 78 CA GLU I 6 48.634 38.432 31.389 1.00 0.00 C +ATOM 79 HA GLU I 6 48.964 37.768 32.060 1.00 0.00 +ATOM 80 CB GLU I 6 48.534 39.858 31.916 1.00 0.00 C +ATOM 81 HB1 GLU I 6 48.136 40.420 31.191 1.00 0.00 +ATOM 82 HB2 GLU I 6 49.463 40.173 32.110 1.00 0.00 +ATOM 83 CG GLU I 6 47.695 40.064 33.183 1.00 0.00 C +ATOM 84 HG1 GLU I 6 47.878 39.325 33.832 1.00 0.00 +ATOM 85 HG2 GLU I 6 46.723 40.067 32.946 1.00 0.00 +ATOM 86 CD GLU I 6 48.058 41.392 33.822 1.00 0.00 C +ATOM 87 OE1 GLU I 6 49.200 41.733 34.122 1.00 0.00 O +ATOM 88 OE2 GLU I 6 47.038 42.102 33.967 1.00 0.00 O +ATOM 89 C GLU I 6 47.219 38.154 30.866 1.00 0.00 C +ATOM 90 O GLU I 6 46.842 38.558 29.764 1.00 0.00 O +ATOM 91 N ALA I 7 46.482 37.529 31.761 1.00 0.00 N +ATOM 92 H ALA I 7 46.894 37.302 32.644 1.00 0.00 +ATOM 93 CA ALA I 7 45.089 37.151 31.524 1.00 0.00 C +ATOM 94 HA ALA I 7 44.946 37.018 30.543 1.00 0.00 +ATOM 95 CB ALA I 7 44.826 35.836 32.222 1.00 0.00 C +ATOM 96 HB1 ALA I 7 43.876 35.562 32.070 1.00 0.00 +ATOM 97 HB2 ALA I 7 45.438 35.135 31.855 1.00 0.00 +ATOM 98 HB3 ALA I 7 44.990 35.941 33.203 1.00 0.00 +ATOM 99 C ALA I 7 44.156 38.272 31.944 1.00 0.00 C +ATOM 100 O ALA I 7 44.209 38.870 33.003 1.00 0.00 O +ATOM 101 N LYS I 8 43.211 38.551 31.077 1.00 0.00 N +ATOM 102 H LYS I 8 43.203 37.996 30.245 1.00 0.00 +ATOM 103 CA LYS I 8 42.174 39.567 31.174 1.00 0.00 C +ATOM 104 HA LYS I 8 42.519 40.106 31.943 1.00 0.00 +ATOM 105 CB LYS I 8 42.012 40.258 29.807 1.00 0.00 C +ATOM 106 HB1 LYS I 8 42.068 41.247 29.943 1.00 0.00 +ATOM 107 HB2 LYS I 8 41.113 40.023 29.437 1.00 0.00 +ATOM 108 CG LYS I 8 43.068 39.860 28.777 1.00 0.00 C +ATOM 109 HG1 LYS I 8 43.375 38.928 28.969 1.00 0.00 +ATOM 110 HG2 LYS I 8 43.844 40.487 28.846 1.00 0.00 +ATOM 111 CD LYS I 8 42.498 39.920 27.355 1.00 0.00 C +ATOM 112 HD1 LYS I 8 42.670 39.049 26.894 1.00 0.00 +ATOM 113 HD2 LYS I 8 42.947 40.658 26.851 1.00 0.00 +ATOM 114 CE LYS I 8 41.521 40.067 26.566 1.00 0.00 C +ATOM 115 HE1 LYS I 8 41.209 40.993 26.780 1.00 0.00 +ATOM 116 HE2 LYS I 8 40.860 39.403 26.916 1.00 0.00 +ATOM 117 NZ LYS I 8 41.739 39.892 25.085 1.00 0.00 N +ATOM 118 HZ1 LYS I 8 40.876 40.040 24.601 1.00 0.00 +ATOM 119 HZ2 LYS I 8 42.417 40.555 24.767 1.00 0.00 +ATOM 120 HZ3 LYS I 8 42.068 38.965 24.904 1.00 0.00 +ATOM 121 C LYS I 8 40.764 39.057 31.446 1.00 0.00 C +ATOM 122 O LYS I 8 40.329 38.013 30.956 1.00 0.00 O +ATOM 123 N CYS I 9 40.060 39.889 32.186 1.00 0.00 N +ATOM 124 H CYS I 9 40.523 40.709 32.522 1.00 0.00 +ATOM 125 CA CYS I 9 38.653 39.710 32.557 1.00 0.00 C +ATOM 126 HA CYS I 9 38.457 38.734 32.463 1.00 0.00 +ATOM 127 CB CYS I 9 38.373 40.153 33.992 1.00 0.00 C +ATOM 128 HB1 CYS I 9 37.386 40.314 33.988 1.00 0.00 +ATOM 129 HB2 CYS I 9 38.854 41.028 34.055 1.00 0.00 +ATOM 130 SG CYS I 9 38.832 39.084 35.341 1.00 0.00 S +ATOM 131 HG CYS I 9 38.583 39.516 36.208 1.00 0.00 +ATOM 132 C CYS I 9 37.847 40.685 31.647 1.00 0.00 C +ATOM 133 O CYS I 9 38.392 41.482 30.864 1.00 0.00 O +ATOM 134 N TYR I 10 36.537 40.591 31.825 1.00 0.00 N +ATOM 135 H TYR I 10 36.196 39.876 32.435 1.00 0.00 +ATOM 136 CA TYR I 10 35.547 41.482 31.175 1.00 0.00 C +ATOM 137 HA TYR I 10 35.868 41.931 30.341 1.00 0.00 +ATOM 138 CB TYR I 10 34.299 40.869 30.552 1.00 0.00 C +ATOM 139 HB1 TYR I 10 33.864 41.573 29.991 1.00 0.00 +ATOM 140 HB2 TYR I 10 33.685 40.611 31.298 1.00 0.00 +ATOM 141 CG TYR I 10 34.479 39.649 29.678 1.00 0.00 C +ATOM 142 CD1 TYR I 10 34.933 39.753 28.361 1.00 0.00 C +ATOM 143 HD1 TYR I 10 35.111 40.664 27.989 1.00 0.00 +ATOM 144 CE1 TYR I 10 35.149 38.648 27.542 1.00 0.00 C +ATOM 145 HE1 TYR I 10 35.509 38.770 26.617 1.00 0.00 +ATOM 146 CZ TYR I 10 34.863 37.381 28.015 1.00 0.00 C +ATOM 147 OH TYR I 10 35.043 36.305 27.177 1.00 0.00 O +ATOM 148 HH TYR I 10 34.796 35.463 27.657 1.00 0.00 +ATOM 149 CE2 TYR I 10 34.402 37.227 29.323 1.00 0.00 C +ATOM 150 HE2 TYR I 10 34.201 36.314 29.678 1.00 0.00 +ATOM 151 CD2 TYR I 10 34.221 38.350 30.138 1.00 0.00 C +ATOM 152 HD2 TYR I 10 33.898 38.222 31.076 1.00 0.00 +ATOM 153 C TYR I 10 35.287 42.263 32.492 1.00 0.00 C +ATOM 154 O TYR I 10 34.997 41.463 33.424 1.00 0.00 O +ATOM 155 N ASN I 11 35.479 43.567 32.542 1.00 0.00 N +ATOM 156 H ASN I 11 35.760 44.073 31.727 1.00 0.00 +ATOM 157 CA ASN I 11 35.269 44.268 33.832 1.00 0.00 C +ATOM 158 HA ASN I 11 35.516 43.583 34.517 1.00 0.00 +ATOM 159 CB ASN I 11 36.198 45.459 34.081 1.00 0.00 C +ATOM 160 HB1 ASN I 11 35.871 46.233 33.539 1.00 0.00 +ATOM 161 HB2 ASN I 11 37.119 45.209 33.783 1.00 0.00 +ATOM 162 CG ASN I 11 36.248 45.874 35.573 1.00 0.00 C +ATOM 163 OD1 ASN I 11 37.263 46.292 36.214 1.00 0.00 O +ATOM 164 ND2 ASN I 11 35.024 45.775 36.151 1.00 0.00 N +ATOM 165 HD21 ASN I 11 34.240 45.465 35.613 1.00 0.00 +ATOM 166 HD22 ASN I 11 34.906 46.012 37.115 1.00 0.00 +ATOM 167 C ASN I 11 33.804 44.680 33.970 1.00 0.00 C +ATOM 168 O ASN I 11 33.287 44.676 35.090 1.00 0.00 O +ATOM 169 N GLU I 12 33.222 44.983 32.817 1.00 0.00 N +ATOM 170 H GLU I 12 33.748 44.935 31.968 1.00 0.00 +ATOM 171 CA GLU I 12 31.813 45.388 32.777 1.00 0.00 C +ATOM 172 HA GLU I 12 31.694 46.110 33.459 1.00 0.00 +ATOM 173 CB GLU I 12 31.481 45.896 31.378 1.00 0.00 C +ATOM 174 HB1 GLU I 12 30.484 45.937 31.314 1.00 0.00 +ATOM 175 HB2 GLU I 12 31.828 45.215 30.733 1.00 0.00 +ATOM 176 CG GLU I 12 32.006 47.247 30.914 1.00 0.00 C +ATOM 177 HG1 GLU I 12 31.992 47.240 29.914 1.00 0.00 +ATOM 178 HG2 GLU I 12 32.951 47.321 31.234 1.00 0.00 +ATOM 179 CD GLU I 12 31.321 48.510 31.334 1.00 0.00 C +ATOM 180 OE1 GLU I 12 30.201 48.356 31.910 1.00 0.00 O +ATOM 181 OE2 GLU I 12 31.769 49.644 31.178 1.00 0.00 O +ATOM 182 C GLU I 12 30.914 44.205 33.116 1.00 0.00 C +ATOM 183 O GLU I 12 29.666 44.381 33.061 1.00 0.00 O +ATOM 184 N LEU I 13 31.465 43.063 33.423 1.00 0.00 N +ATOM 185 H LEU I 13 32.465 43.071 33.429 1.00 0.00 +ATOM 186 CA LEU I 13 30.858 41.763 33.763 1.00 0.00 C +ATOM 187 HA LEU I 13 29.882 41.867 33.956 1.00 0.00 +ATOM 188 CB LEU I 13 31.070 40.827 32.576 1.00 0.00 C +ATOM 189 HB1 LEU I 13 32.009 40.494 32.656 1.00 0.00 +ATOM 190 HB2 LEU I 13 30.988 41.399 31.760 1.00 0.00 +ATOM 191 CG LEU I 13 30.276 39.611 32.252 1.00 0.00 C +ATOM 192 HG LEU I 13 30.399 38.991 33.027 1.00 0.00 +ATOM 193 CD1 LEU I 13 28.805 39.935 32.075 1.00 0.00 C +ATOM 194 HD11 LEU I 13 28.303 39.098 31.859 1.00 0.00 +ATOM 195 HD12 LEU I 13 28.446 40.330 32.921 1.00 0.00 +ATOM 196 HD13 LEU I 13 28.696 40.591 31.328 1.00 0.00 +ATOM 197 CD2 LEU I 13 30.767 39.011 30.929 1.00 0.00 C +ATOM 198 HD21 LEU I 13 30.231 38.194 30.714 1.00 0.00 +ATOM 199 HD22 LEU I 13 30.657 39.683 30.197 1.00 0.00 +ATOM 200 HD23 LEU I 13 31.732 38.764 31.013 1.00 0.00 +ATOM 201 C LEU I 13 31.628 41.229 34.976 1.00 0.00 C +ATOM 202 O LEU I 13 32.870 41.427 35.023 1.00 0.00 O +ATOM 203 N ASN I 14 30.937 40.601 35.924 1.00 0.00 N +ATOM 204 H ASN I 14 29.953 40.433 35.859 1.00 0.00 +ATOM 205 CA ASN I 14 31.774 40.162 37.114 1.00 0.00 C +ATOM 206 HA ASN I 14 32.774 40.164 37.101 1.00 0.00 +ATOM 207 CB ASN I 14 31.547 41.232 38.175 1.00 0.00 C +ATOM 208 HB1 ASN I 14 31.810 40.842 39.058 1.00 0.00 +ATOM 209 HB2 ASN I 14 30.570 41.447 38.183 1.00 0.00 +ATOM 210 CG ASN I 14 32.313 42.546 37.998 1.00 0.00 C +ATOM 211 OD1 ASN I 14 33.563 42.709 38.132 1.00 0.00 O +ATOM 212 ND2 ASN I 14 31.708 43.706 37.652 1.00 0.00 N +ATOM 213 HD21 ASN I 14 30.720 43.729 37.501 1.00 0.00 +ATOM 214 HD22 ASN I 14 32.249 44.540 37.548 1.00 0.00 +ATOM 215 C ASN I 14 31.642 38.651 37.258 1.00 0.00 C +ATOM 216 O ASN I 14 31.649 38.005 38.299 1.00 0.00 O +ATOM 217 N GLY I 15 31.445 38.044 36.088 1.00 0.00 N +ATOM 218 H GLY I 15 31.366 38.700 35.337 1.00 0.00 +ATOM 219 CA GLY I 15 31.317 36.693 35.631 1.00 0.00 C +ATOM 220 HA1 GLY I 15 30.363 36.557 35.364 1.00 0.00 +ATOM 221 HA2 GLY I 15 31.536 36.095 36.402 1.00 0.00 +ATOM 222 C GLY I 15 32.259 36.409 34.440 1.00 0.00 C +ATOM 223 O GLY I 15 33.035 37.230 33.843 1.00 0.00 O +ATOM 224 N CYS I 16 32.252 35.171 33.966 1.00 0.00 N +ATOM 225 H CYS I 16 31.669 34.496 34.418 1.00 0.00 +ATOM 226 CA CYS I 16 33.054 34.736 32.813 1.00 0.00 C +ATOM 227 HA CYS I 16 33.532 35.552 32.487 1.00 0.00 +ATOM 228 CB CYS I 16 33.940 33.592 33.327 1.00 0.00 C +ATOM 229 HB1 CYS I 16 34.018 32.955 32.560 1.00 0.00 +ATOM 230 HB2 CYS I 16 33.416 33.164 34.064 1.00 0.00 +ATOM 231 SG CYS I 16 35.530 34.128 33.889 1.00 0.00 S +ATOM 232 HG CYS I 16 36.054 33.339 34.209 1.00 0.00 +ATOM 233 C CYS I 16 32.223 34.169 31.655 1.00 0.00 C +ATOM 234 O CYS I 16 31.099 33.658 31.899 1.00 0.00 O +ATOM 235 N THR I 17 32.724 34.187 30.432 1.00 0.00 N +ATOM 236 H THR I 17 33.616 34.621 30.307 1.00 0.00 +ATOM 237 CA THR I 17 32.078 33.623 29.246 1.00 0.00 C +ATOM 238 HA THR I 17 31.089 33.764 29.286 1.00 0.00 +ATOM 239 CB THR I 17 32.357 34.345 27.893 1.00 0.00 C +ATOM 240 HB THR I 17 32.218 33.708 27.134 1.00 0.00 +ATOM 241 CG2 THR I 17 31.435 35.564 27.684 1.00 0.00 C +ATOM 242 HG21 THR I 17 31.647 35.996 26.807 1.00 0.00 +ATOM 243 HG22 THR I 17 30.481 35.265 27.686 1.00 0.00 +ATOM 244 HG23 THR I 17 31.579 36.222 28.423 1.00 0.00 +ATOM 245 OG1 THR I 17 33.756 34.756 27.831 1.00 0.00 O +ATOM 246 HG1 THR I 17 33.929 35.218 26.961 1.00 0.00 +ATOM 247 C THR I 17 32.449 32.152 29.360 1.00 0.00 C +ATOM 248 O THR I 17 33.419 31.687 29.959 1.00 0.00 O +ATOM 249 N TYR I 18 31.557 31.390 28.770 1.00 0.00 N +ATOM 250 H TYR I 18 30.825 31.842 28.260 1.00 0.00 +ATOM 251 CA TYR I 18 31.558 29.920 28.806 1.00 0.00 C +ATOM 252 HA TYR I 18 32.314 29.763 29.442 1.00 0.00 +ATOM 253 CB TYR I 18 30.094 29.511 29.187 1.00 0.00 C +ATOM 254 HB1 TYR I 18 29.978 28.537 28.992 1.00 0.00 +ATOM 255 HB2 TYR I 18 29.461 30.041 28.622 1.00 0.00 +ATOM 256 CG TYR I 18 29.686 29.728 30.639 1.00 0.00 C +ATOM 257 CD1 TYR I 18 30.597 29.710 31.687 1.00 0.00 C +ATOM 258 HD1 TYR I 18 31.567 29.649 31.451 1.00 0.00 +ATOM 259 CE1 TYR I 18 30.275 29.769 33.027 1.00 0.00 C +ATOM 260 HE1 TYR I 18 30.988 29.714 33.726 1.00 0.00 +ATOM 261 CZ TYR I 18 28.963 29.904 33.381 1.00 0.00 C +ATOM 262 OH TYR I 18 28.541 30.026 34.654 1.00 0.00 O +ATOM 263 HH TYR I 18 27.545 30.111 34.668 1.00 0.00 +ATOM 264 CE2 TYR I 18 27.999 29.949 32.346 1.00 0.00 C +ATOM 265 HE2 TYR I 18 27.032 30.039 32.585 1.00 0.00 +ATOM 266 CD2 TYR I 18 28.361 29.872 31.006 1.00 0.00 C +ATOM 267 HD2 TYR I 18 27.655 29.921 30.300 1.00 0.00 +ATOM 268 C TYR I 18 32.224 29.025 27.789 1.00 0.00 C +ATOM 269 O TYR I 18 31.963 27.808 27.674 1.00 0.00 O +ATOM 270 N GLU I 19 33.205 29.610 27.116 1.00 0.00 N +ATOM 271 H GLU I 19 33.392 30.575 27.302 1.00 0.00 +ATOM 272 CA GLU I 19 34.028 28.933 26.122 1.00 0.00 C +ATOM 273 HA GLU I 19 33.410 28.321 25.628 1.00 0.00 +ATOM 274 CB GLU I 19 34.705 30.084 25.349 1.00 0.00 C +ATOM 275 HB1 GLU I 19 34.008 30.678 24.948 1.00 0.00 +ATOM 276 HB2 GLU I 19 35.282 29.710 24.623 1.00 0.00 +ATOM 277 CG GLU I 19 35.561 30.906 26.257 1.00 0.00 C +ATOM 278 HG1 GLU I 19 36.500 30.652 26.026 1.00 0.00 +ATOM 279 HG2 GLU I 19 35.345 30.583 27.178 1.00 0.00 +ATOM 280 CD GLU I 19 35.616 32.368 26.400 1.00 0.00 C +ATOM 281 OE1 GLU I 19 34.526 32.898 26.721 1.00 0.00 O +ATOM 282 OE2 GLU I 19 36.713 32.872 26.275 1.00 0.00 O +ATOM 283 C GLU I 19 35.160 28.082 26.689 1.00 0.00 C +ATOM 284 O GLU I 19 35.688 28.447 27.802 1.00 0.00 O +ATOM 285 N TYR I 20 35.456 27.010 25.864 1.00 0.00 N +ATOM 286 H TYR I 20 34.952 26.807 25.025 1.00 0.00 +ATOM 287 CA TYR I 20 36.591 26.196 26.347 1.00 0.00 C +ATOM 288 HA TYR I 20 36.663 26.453 27.311 1.00 0.00 +ATOM 289 CB TYR I 20 36.345 24.674 26.368 1.00 0.00 C +ATOM 290 HB1 TYR I 20 36.316 24.351 25.422 1.00 0.00 +ATOM 291 HB2 TYR I 20 35.460 24.509 26.803 1.00 0.00 +ATOM 292 CG TYR I 20 37.389 23.841 27.110 1.00 0.00 C +ATOM 293 CD1 TYR I 20 37.426 23.896 28.511 1.00 0.00 C +ATOM 294 HD1 TYR I 20 36.752 24.465 28.982 1.00 0.00 +ATOM 295 CE1 TYR I 20 38.348 23.203 29.274 1.00 0.00 C +ATOM 296 HE1 TYR I 20 38.353 23.294 30.270 1.00 0.00 +ATOM 297 CZ TYR I 20 39.268 22.378 28.635 1.00 0.00 C +ATOM 298 OH TYR I 20 40.185 21.705 29.411 1.00 0.00 O +ATOM 299 HH TYR I 20 40.778 21.154 28.824 1.00 0.00 +ATOM 300 CE2 TYR I 20 39.248 22.292 27.237 1.00 0.00 C +ATOM 301 HE2 TYR I 20 39.912 21.704 26.775 1.00 0.00 +ATOM 302 CD2 TYR I 20 38.319 23.010 26.470 1.00 0.00 C +ATOM 303 HD2 TYR I 20 38.320 22.930 25.473 1.00 0.00 +ATOM 304 C TYR I 20 37.883 26.584 25.610 1.00 0.00 C +ATOM 305 O TYR I 20 38.195 26.129 24.484 1.00 0.00 O +ATOM 306 N ARG I 21 38.686 27.446 26.194 1.00 0.00 N +ATOM 307 H ARG I 21 38.406 27.812 27.082 1.00 0.00 +ATOM 308 CA ARG I 21 39.956 27.909 25.643 1.00 0.00 C +ATOM 309 HA ARG I 21 40.128 27.199 24.960 1.00 0.00 +ATOM 310 CB ARG I 21 39.929 29.208 24.823 1.00 0.00 C +ATOM 311 HB1 ARG I 21 40.857 29.404 24.508 1.00 0.00 +ATOM 312 HB2 ARG I 21 39.614 29.951 25.414 1.00 0.00 +ATOM 313 CG ARG I 21 38.974 29.086 23.586 1.00 0.00 C +ATOM 314 HG1 ARG I 21 38.014 29.144 23.859 1.00 0.00 +ATOM 315 HG2 ARG I 21 39.128 28.232 23.088 1.00 0.00 +ATOM 316 CD ARG I 21 39.305 30.232 22.708 1.00 0.00 C +ATOM 317 HD1 ARG I 21 40.106 29.985 22.162 1.00 0.00 +ATOM 318 HD2 ARG I 21 39.526 31.015 23.289 1.00 0.00 +ATOM 319 NE ARG I 21 38.283 30.668 21.784 1.00 0.00 N +ATOM 320 HE ARG I 21 37.598 31.346 22.050 1.00 0.00 +ATOM 321 CZ ARG I 21 38.289 30.121 20.539 1.00 0.00 C +ATOM 322 NH1 ARG I 21 39.228 29.262 20.136 1.00 0.00 N +ATOM 323 HH11 ARG I 21 39.964 28.998 20.759 1.00 0.00 +ATOM 324 HH12 ARG I 21 39.195 28.883 19.211 1.00 0.00 +ATOM 325 NH2 ARG I 21 37.297 30.391 19.672 1.00 0.00 N +ATOM 326 HH21 ARG I 21 36.549 30.997 19.941 1.00 0.00 +ATOM 327 HH22 ARG I 21 37.308 29.985 18.758 1.00 0.00 +ATOM 328 C ARG I 21 41.048 27.922 26.728 1.00 0.00 C +ATOM 329 O ARG I 21 41.504 28.964 27.199 1.00 0.00 O +ATOM 330 N PRO I 22 41.410 26.683 27.041 1.00 0.00 N +ATOM 331 CD PRO I 22 40.888 25.421 26.440 1.00 0.00 C +ATOM 332 HD1 PRO I 22 40.855 25.497 25.443 1.00 0.00 +ATOM 333 HD2 PRO I 22 39.973 25.221 26.789 1.00 0.00 +ATOM 334 CG PRO I 22 41.866 24.355 26.863 1.00 0.00 C +ATOM 335 HG1 PRO I 22 42.524 24.168 26.134 1.00 0.00 +ATOM 336 HG2 PRO I 22 41.388 23.511 27.105 1.00 0.00 +ATOM 337 CB PRO I 22 42.566 24.883 28.040 1.00 0.00 C +ATOM 338 HB1 PRO I 22 43.532 24.630 27.986 1.00 0.00 +ATOM 339 HB2 PRO I 22 42.163 24.485 28.864 1.00 0.00 +ATOM 340 CA PRO I 22 42.406 26.405 28.041 1.00 0.00 C +ATOM 341 HA PRO I 22 42.173 26.638 28.985 1.00 0.00 +ATOM 342 C PRO I 22 43.568 27.323 27.719 1.00 0.00 C +ATOM 343 O PRO I 22 43.786 27.767 26.574 1.00 0.00 O +ATOM 344 N VAL I 23 44.260 27.706 28.776 1.00 0.00 N +ATOM 345 H VAL I 23 43.889 27.370 29.642 1.00 0.00 +ATOM 346 CA VAL I 23 45.447 28.514 28.930 1.00 0.00 C +ATOM 347 HA VAL I 23 45.844 28.476 28.013 1.00 0.00 +ATOM 348 CB VAL I 23 45.311 30.031 29.119 1.00 0.00 C +ATOM 349 HB VAL I 23 46.235 30.409 29.176 1.00 0.00 +ATOM 350 CG1 VAL I 23 44.677 30.687 27.915 1.00 0.00 C +ATOM 351 HG11 VAL I 23 44.604 31.672 28.072 1.00 0.00 +ATOM 352 HG12 VAL I 23 45.242 30.519 27.108 1.00 0.00 +ATOM 353 HG13 VAL I 23 43.765 30.304 27.769 1.00 0.00 +ATOM 354 CG2 VAL I 23 44.703 30.440 30.444 1.00 0.00 C +ATOM 355 HG21 VAL I 23 44.648 31.437 30.492 1.00 0.00 +ATOM 356 HG22 VAL I 23 43.785 30.051 30.524 1.00 0.00 +ATOM 357 HG23 VAL I 23 45.274 30.102 31.192 1.00 0.00 +ATOM 358 C VAL I 23 46.283 27.852 30.019 1.00 0.00 C +ATOM 359 O VAL I 23 45.699 27.368 31.013 1.00 0.00 O +ATOM 360 N CYS I 24 47.577 27.789 29.813 1.00 0.00 N +ATOM 361 H CYS I 24 47.906 28.160 28.945 1.00 0.00 +ATOM 362 CA CYS I 24 48.588 27.241 30.704 1.00 0.00 C +ATOM 363 HA CYS I 24 48.032 26.545 31.158 1.00 0.00 +ATOM 364 CB CYS I 24 49.807 26.509 30.124 1.00 0.00 C +ATOM 365 HB1 CYS I 24 50.339 27.228 29.676 1.00 0.00 +ATOM 366 HB2 CYS I 24 49.424 25.897 29.432 1.00 0.00 +ATOM 367 SG CYS I 24 50.788 25.606 31.374 1.00 0.00 S +ATOM 368 HG CYS I 24 51.562 25.155 30.929 1.00 0.00 +ATOM 369 C CYS I 24 49.169 28.412 31.532 1.00 0.00 C +ATOM 370 O CYS I 24 49.851 29.170 30.858 1.00 0.00 O +ATOM 371 N GLY I 25 48.910 28.394 32.829 1.00 0.00 N +ATOM 372 H GLY I 25 48.334 27.676 33.219 1.00 0.00 +ATOM 373 CA GLY I 25 49.474 29.435 33.685 1.00 0.00 C +ATOM 374 HA1 GLY I 25 48.927 29.467 34.521 1.00 0.00 +ATOM 375 HA2 GLY I 25 49.389 30.304 33.198 1.00 0.00 +ATOM 376 C GLY I 25 50.947 29.181 34.039 1.00 0.00 C +ATOM 377 O GLY I 25 51.489 28.039 34.036 1.00 0.00 O +ATOM 378 N THR I 26 51.608 30.303 34.443 1.00 0.00 N +ATOM 379 H THR I 26 51.118 31.175 34.450 1.00 0.00 +ATOM 380 CA THR I 26 53.016 30.278 34.869 1.00 0.00 C +ATOM 381 HA THR I 26 53.481 29.758 34.153 1.00 0.00 +ATOM 382 CB THR I 26 53.657 31.700 34.859 1.00 0.00 C +ATOM 383 HB THR I 26 54.455 31.662 35.460 1.00 0.00 +ATOM 384 CG2 THR I 26 54.130 32.219 33.477 1.00 0.00 C +ATOM 385 HG21 THR I 26 54.523 33.133 33.581 1.00 0.00 +ATOM 386 HG22 THR I 26 54.822 31.599 33.107 1.00 0.00 +ATOM 387 HG23 THR I 26 53.351 32.260 32.852 1.00 0.00 +ATOM 388 OG1 THR I 26 52.660 32.658 35.354 1.00 0.00 O +ATOM 389 HG1 THR I 26 53.053 33.578 35.355 1.00 0.00 +ATOM 390 C THR I 26 53.244 29.434 36.135 1.00 0.00 C +ATOM 391 O THR I 26 54.407 29.103 36.476 1.00 0.00 O +ATOM 392 N ASP I 27 52.193 28.976 36.748 1.00 0.00 N +ATOM 393 H ASP I 27 51.311 29.216 36.343 1.00 0.00 +ATOM 394 CA ASP I 27 52.141 28.156 37.952 1.00 0.00 C +ATOM 395 HA ASP I 27 52.991 28.380 38.428 1.00 0.00 +ATOM 396 CB ASP I 27 50.918 28.548 38.792 1.00 0.00 C +ATOM 397 HB1 ASP I 27 51.045 29.477 39.140 1.00 0.00 +ATOM 398 HB2 ASP I 27 50.833 27.913 39.560 1.00 0.00 +ATOM 399 CG ASP I 27 49.633 28.510 38.001 1.00 0.00 C +ATOM 400 OD1 ASP I 27 49.797 28.300 36.776 1.00 0.00 O +ATOM 401 OD2 ASP I 27 48.498 28.675 38.511 1.00 0.00 O +ATOM 402 C ASP I 27 52.229 26.658 37.709 1.00 0.00 C +ATOM 403 O ASP I 27 52.621 25.819 38.547 1.00 0.00 O +ATOM 404 N GLY I 28 51.887 26.327 36.464 1.00 0.00 N +ATOM 405 H GLY I 28 51.629 27.068 35.844 1.00 0.00 +ATOM 406 CA GLY I 28 51.860 24.973 35.937 1.00 0.00 C +ATOM 407 HA1 GLY I 28 52.442 24.402 36.515 1.00 0.00 +ATOM 408 HA2 GLY I 28 52.230 24.993 35.008 1.00 0.00 +ATOM 409 C GLY I 28 50.445 24.423 35.921 1.00 0.00 C +ATOM 410 O GLY I 28 50.221 23.192 35.761 1.00 0.00 O +ATOM 411 N ASP I 29 49.478 25.337 36.020 1.00 0.00 N +ATOM 412 H ASP I 29 49.689 26.311 36.101 1.00 0.00 +ATOM 413 CA ASP I 29 48.092 24.855 36.005 1.00 0.00 C +ATOM 414 HA ASP I 29 48.058 23.858 35.935 1.00 0.00 +ATOM 415 CB ASP I 29 47.461 25.340 37.344 1.00 0.00 C +ATOM 416 HB1 ASP I 29 46.471 25.417 37.229 1.00 0.00 +ATOM 417 HB2 ASP I 29 47.840 26.235 37.578 1.00 0.00 +ATOM 418 CG ASP I 29 47.722 24.406 38.510 1.00 0.00 C +ATOM 419 OD1 ASP I 29 48.595 23.500 38.548 1.00 0.00 O +ATOM 420 OD2 ASP I 29 46.976 24.516 39.488 1.00 0.00 O +ATOM 421 C ASP I 29 47.386 25.331 34.752 1.00 0.00 C +ATOM 422 O ASP I 29 47.737 26.408 34.288 1.00 0.00 O +ATOM 423 N THR I 30 46.422 24.553 34.312 1.00 0.00 N +ATOM 424 H THR I 30 46.325 23.700 34.825 1.00 0.00 +ATOM 425 CA THR I 30 45.467 24.695 33.218 1.00 0.00 C +ATOM 426 HA THR I 30 46.052 25.208 32.590 1.00 0.00 +ATOM 427 CB THR I 30 44.967 23.361 32.526 1.00 0.00 C +ATOM 428 HB THR I 30 44.429 22.879 33.217 1.00 0.00 +ATOM 429 CG2 THR I 30 44.050 23.526 31.294 1.00 0.00 C +ATOM 430 HG21 THR I 30 43.798 22.624 30.943 1.00 0.00 +ATOM 431 HG22 THR I 30 43.224 24.023 31.558 1.00 0.00 +ATOM 432 HG23 THR I 30 44.534 24.037 30.584 1.00 0.00 +ATOM 433 OG1 THR I 30 46.064 22.471 32.193 1.00 0.00 O +ATOM 434 HG1 THR I 30 45.703 21.645 31.760 1.00 0.00 +ATOM 435 C THR I 30 44.180 25.441 33.709 1.00 0.00 C +ATOM 436 O THR I 30 43.548 25.116 34.738 1.00 0.00 O +ATOM 437 N TYR I 31 43.726 26.488 33.033 1.00 0.00 N +ATOM 438 H TYR I 31 44.299 26.760 32.260 1.00 0.00 +ATOM 439 CA TYR I 31 42.533 27.315 33.220 1.00 0.00 C +ATOM 440 HA TYR I 31 42.015 27.024 34.024 1.00 0.00 +ATOM 441 CB TYR I 31 42.888 28.742 33.580 1.00 0.00 C +ATOM 442 HB1 TYR I 31 42.051 29.266 33.736 1.00 0.00 +ATOM 443 HB2 TYR I 31 43.406 29.157 32.832 1.00 0.00 +ATOM 444 CG TYR I 31 43.724 28.755 34.832 1.00 0.00 C +ATOM 445 CD1 TYR I 31 45.066 28.385 34.882 1.00 0.00 C +ATOM 446 HD1 TYR I 31 45.507 28.078 34.039 1.00 0.00 +ATOM 447 CE1 TYR I 31 45.832 28.423 36.067 1.00 0.00 C +ATOM 448 HE1 TYR I 31 46.790 28.138 36.064 1.00 0.00 +ATOM 449 CZ TYR I 31 45.221 28.869 37.248 1.00 0.00 C +ATOM 450 OH TYR I 31 45.930 28.961 38.427 1.00 0.00 O +ATOM 451 HH TYR I 31 45.328 29.296 39.152 1.00 0.00 +ATOM 452 CE2 TYR I 31 43.893 29.276 37.245 1.00 0.00 C +ATOM 453 HE2 TYR I 31 43.458 29.609 38.082 1.00 0.00 +ATOM 454 CD2 TYR I 31 43.183 29.210 36.051 1.00 0.00 C +ATOM 455 HD2 TYR I 31 42.227 29.504 36.058 1.00 0.00 +ATOM 456 C TYR I 31 41.675 27.103 31.975 1.00 0.00 C +ATOM 457 O TYR I 31 42.057 27.088 30.781 1.00 0.00 O +ATOM 458 N PRO I 32 40.411 26.845 32.223 1.00 0.00 N +ATOM 459 CD PRO I 32 39.788 26.790 33.552 1.00 0.00 C +ATOM 460 HD1 PRO I 32 39.683 27.715 33.918 1.00 0.00 +ATOM 461 HD2 PRO I 32 40.356 26.249 34.172 1.00 0.00 +ATOM 462 CG PRO I 32 38.444 26.137 33.344 1.00 0.00 C +ATOM 463 HG1 PRO I 32 37.763 26.515 33.971 1.00 0.00 +ATOM 464 HG2 PRO I 32 38.504 25.147 33.475 1.00 0.00 +ATOM 465 CB PRO I 32 38.079 26.447 31.943 1.00 0.00 C +ATOM 466 HB1 PRO I 32 37.592 27.320 31.907 1.00 0.00 +ATOM 467 HB2 PRO I 32 37.493 25.723 31.579 1.00 0.00 +ATOM 468 CA PRO I 32 39.422 26.521 31.178 1.00 0.00 C +ATOM 469 HA PRO I 32 39.711 25.676 30.729 1.00 0.00 +ATOM 470 C PRO I 32 39.340 27.546 30.045 1.00 0.00 C +ATOM 471 O PRO I 32 38.889 27.213 28.959 1.00 0.00 O +ATOM 472 N ASN I 33 39.690 28.730 30.462 1.00 0.00 N +ATOM 473 H ASN I 33 39.990 28.814 31.412 1.00 0.00 +ATOM 474 CA ASN I 33 39.678 29.945 29.648 1.00 0.00 C +ATOM 475 HA ASN I 33 40.073 29.877 28.732 1.00 0.00 +ATOM 476 CB ASN I 33 38.320 30.256 29.197 1.00 0.00 C +ATOM 477 HB1 ASN I 33 37.920 29.363 28.992 1.00 0.00 +ATOM 478 HB2 ASN I 33 38.456 30.764 28.346 1.00 0.00 +ATOM 479 CG ASN I 33 37.245 30.981 29.879 1.00 0.00 C +ATOM 480 OD1 ASN I 33 37.301 31.861 30.758 1.00 0.00 O +ATOM 481 ND2 ASN I 33 35.972 30.711 29.522 1.00 0.00 N +ATOM 482 HD21 ASN I 33 35.785 30.033 28.811 1.00 0.00 +ATOM 483 HD22 ASN I 33 35.215 31.189 29.968 1.00 0.00 +ATOM 484 C ASN I 33 40.503 30.938 30.492 1.00 0.00 C +ATOM 485 O ASN I 33 41.017 30.618 31.569 1.00 0.00 O +ATOM 486 N GLU I 34 40.680 32.116 30.013 1.00 0.00 N +ATOM 487 H GLU I 34 40.180 32.263 29.159 1.00 0.00 +ATOM 488 CA GLU I 34 41.437 33.283 30.423 1.00 0.00 C +ATOM 489 HA GLU I 34 42.253 32.864 30.820 1.00 0.00 +ATOM 490 CB GLU I 34 41.631 34.212 29.197 1.00 0.00 C +ATOM 491 HB1 GLU I 34 40.745 34.618 28.973 1.00 0.00 +ATOM 492 HB2 GLU I 34 41.944 33.651 28.430 1.00 0.00 +ATOM 493 CG GLU I 34 42.618 35.355 29.342 1.00 0.00 C +ATOM 494 HG1 GLU I 34 43.474 35.005 29.723 1.00 0.00 +ATOM 495 HG2 GLU I 34 42.236 36.044 29.958 1.00 0.00 +ATOM 496 CD GLU I 34 42.908 36.000 28.018 1.00 0.00 C +ATOM 497 OE1 GLU I 34 42.727 35.405 26.952 1.00 0.00 O +ATOM 498 OE2 GLU I 34 43.355 37.161 28.096 1.00 0.00 O +ATOM 499 C GLU I 34 40.785 34.145 31.468 1.00 0.00 C +ATOM 500 O GLU I 34 41.411 34.757 32.304 1.00 0.00 O +ATOM 501 N CYS I 35 39.479 34.235 31.290 1.00 0.00 N +ATOM 502 H CYS I 35 39.015 33.789 30.525 1.00 0.00 +ATOM 503 CA CYS I 35 38.742 35.042 32.301 1.00 0.00 C +ATOM 504 HA CYS I 35 39.089 35.971 32.431 1.00 0.00 +ATOM 505 CB CYS I 35 37.350 35.363 31.839 1.00 0.00 C +ATOM 506 HB1 CYS I 35 37.158 34.563 31.270 1.00 0.00 +ATOM 507 HB2 CYS I 35 37.530 36.153 31.253 1.00 0.00 +ATOM 508 SG CYS I 35 35.974 35.696 32.871 1.00 0.00 S +ATOM 509 HG CYS I 35 35.170 35.878 32.306 1.00 0.00 +ATOM 510 C CYS I 35 38.907 34.217 33.591 1.00 0.00 C +ATOM 511 O CYS I 35 38.997 34.852 34.644 1.00 0.00 O +ATOM 512 N VAL I 36 38.953 32.909 33.530 1.00 0.00 N +ATOM 513 H VAL I 36 38.921 32.461 32.637 1.00 0.00 +ATOM 514 CA VAL I 36 39.049 32.096 34.727 1.00 0.00 C +ATOM 515 HA VAL I 36 38.268 32.390 35.277 1.00 0.00 +ATOM 516 CB VAL I 36 38.798 30.615 34.556 1.00 0.00 C +ATOM 517 HB VAL I 36 39.397 30.252 33.842 1.00 0.00 +ATOM 518 CG1 VAL I 36 39.050 29.798 35.801 1.00 0.00 C +ATOM 519 HG11 VAL I 36 38.864 28.834 35.611 1.00 0.00 +ATOM 520 HG12 VAL I 36 40.004 29.904 36.082 1.00 0.00 +ATOM 521 HG13 VAL I 36 38.449 30.115 36.535 1.00 0.00 +ATOM 522 CG2 VAL I 36 37.315 30.545 34.307 1.00 0.00 C +ATOM 523 HG21 VAL I 36 37.043 29.591 34.179 1.00 0.00 +ATOM 524 HG22 VAL I 36 36.827 30.928 35.091 1.00 0.00 +ATOM 525 HG23 VAL I 36 37.090 31.069 33.486 1.00 0.00 +ATOM 526 C VAL I 36 40.370 32.397 35.409 1.00 0.00 C +ATOM 527 O VAL I 36 40.232 32.518 36.638 1.00 0.00 O +ATOM 528 N LEU I 37 41.440 32.481 34.626 1.00 0.00 N +ATOM 529 H LEU I 37 41.389 32.369 33.634 1.00 0.00 +ATOM 530 CA LEU I 37 42.704 32.751 35.327 1.00 0.00 C +ATOM 531 HA LEU I 37 42.866 32.099 36.067 1.00 0.00 +ATOM 532 CB LEU I 37 43.875 32.504 34.396 1.00 0.00 C +ATOM 533 HB1 LEU I 37 43.699 32.996 33.543 1.00 0.00 +ATOM 534 HB2 LEU I 37 43.919 31.522 34.211 1.00 0.00 +ATOM 535 CG LEU I 37 45.237 32.962 34.958 1.00 0.00 C +ATOM 536 HG LEU I 37 45.163 33.877 35.354 1.00 0.00 +ATOM 537 CD1 LEU I 37 45.701 32.064 36.094 1.00 0.00 C +ATOM 538 HD11 LEU I 37 46.584 32.387 36.435 1.00 0.00 +ATOM 539 HD12 LEU I 37 45.029 32.088 36.834 1.00 0.00 +ATOM 540 HD13 LEU I 37 45.795 31.126 35.760 1.00 0.00 +ATOM 541 CD2 LEU I 37 46.246 32.951 33.792 1.00 0.00 C +ATOM 542 HD21 LEU I 37 47.143 33.244 34.124 1.00 0.00 +ATOM 543 HD22 LEU I 37 46.315 32.026 33.419 1.00 0.00 +ATOM 544 HD23 LEU I 37 45.935 33.576 33.076 1.00 0.00 +ATOM 545 C LEU I 37 42.585 34.121 35.991 1.00 0.00 C +ATOM 546 O LEU I 37 43.029 34.162 37.143 1.00 0.00 O +ATOM 547 N CYS I 38 42.025 35.096 35.335 1.00 0.00 N +ATOM 548 H CYS I 38 41.683 34.924 34.411 1.00 0.00 +ATOM 549 CA CYS I 38 41.879 36.445 35.911 1.00 0.00 C +ATOM 550 HA CYS I 38 42.814 36.705 36.154 1.00 0.00 +ATOM 551 CB CYS I 38 41.331 37.439 34.890 1.00 0.00 C +ATOM 552 HB1 CYS I 38 40.564 36.937 34.489 1.00 0.00 +ATOM 553 HB2 CYS I 38 42.075 37.498 34.225 1.00 0.00 +ATOM 554 SG CYS I 38 40.816 39.082 35.433 1.00 0.00 S +ATOM 555 HG CYS I 38 40.484 39.604 34.647 1.00 0.00 +ATOM 556 C CYS I 38 41.052 36.458 37.189 1.00 0.00 C +ATOM 557 O CYS I 38 41.411 37.036 38.220 1.00 0.00 O +ATOM 558 N PHE I 39 39.912 35.799 37.127 1.00 0.00 N +ATOM 559 H PHE I 39 39.636 35.350 36.277 1.00 0.00 +ATOM 560 CA PHE I 39 39.051 35.728 38.314 1.00 0.00 C +ATOM 561 HA PHE I 39 38.878 36.669 38.606 1.00 0.00 +ATOM 562 CB PHE I 39 37.679 35.160 38.006 1.00 0.00 C +ATOM 563 HB1 PHE I 39 37.391 34.520 38.719 1.00 0.00 +ATOM 564 HB2 PHE I 39 37.677 34.695 37.120 1.00 0.00 +ATOM 565 CG PHE I 39 36.775 36.373 37.977 1.00 0.00 C +ATOM 566 CD1 PHE I 39 36.349 36.960 39.152 1.00 0.00 C +ATOM 567 HD1 PHE I 39 36.628 36.604 40.044 1.00 0.00 +ATOM 568 CE1 PHE I 39 35.505 38.081 39.041 1.00 0.00 C +ATOM 569 HE1 PHE I 39 35.127 38.502 39.865 1.00 0.00 +ATOM 570 CZ PHE I 39 35.185 38.621 37.755 1.00 0.00 C +ATOM 571 HZ PHE I 39 34.616 39.441 37.695 1.00 0.00 +ATOM 572 CE2 PHE I 39 35.656 38.019 36.571 1.00 0.00 C +ATOM 573 HE2 PHE I 39 35.438 38.384 35.666 1.00 0.00 +ATOM 574 CD2 PHE I 39 36.440 36.890 36.739 1.00 0.00 C +ATOM 575 HD2 PHE I 39 36.782 36.424 35.923 1.00 0.00 +ATOM 576 C PHE I 39 39.788 34.997 39.428 1.00 0.00 C +ATOM 577 O PHE I 39 39.467 35.306 40.577 1.00 0.00 O +ATOM 578 N GLU I 40 40.704 34.111 39.133 1.00 0.00 N +ATOM 579 H GLU I 40 40.918 33.917 38.176 1.00 0.00 +ATOM 580 CA GLU I 40 41.417 33.403 40.197 1.00 0.00 C +ATOM 581 HA GLU I 40 40.735 33.244 40.910 1.00 0.00 +ATOM 582 CB GLU I 40 41.885 32.017 39.843 1.00 0.00 C +ATOM 583 HB1 GLU I 40 42.669 31.821 40.432 1.00 0.00 +ATOM 584 HB2 GLU I 40 42.185 32.051 38.890 1.00 0.00 +ATOM 585 CG GLU I 40 40.926 30.845 39.969 1.00 0.00 C +ATOM 586 HG1 GLU I 40 41.412 30.027 39.660 1.00 0.00 +ATOM 587 HG2 GLU I 40 40.154 31.024 39.359 1.00 0.00 +ATOM 588 CD GLU I 40 40.340 30.506 41.294 1.00 0.00 C +ATOM 589 OE1 GLU I 40 40.987 30.399 42.339 1.00 0.00 O +ATOM 590 OE2 GLU I 40 39.087 30.321 41.242 1.00 0.00 O +ATOM 591 C GLU I 40 42.545 34.287 40.692 1.00 0.00 C +ATOM 592 O GLU I 40 42.890 34.152 41.859 1.00 0.00 O +ATOM 593 N ASN I 41 43.076 35.168 39.901 1.00 0.00 N +ATOM 594 H ASN I 41 42.759 35.237 38.955 1.00 0.00 +ATOM 595 CA ASN I 41 44.146 36.072 40.381 1.00 0.00 C +ATOM 596 HA ASN I 41 44.825 35.538 40.884 1.00 0.00 +ATOM 597 CB ASN I 41 44.800 36.711 39.175 1.00 0.00 C +ATOM 598 HB1 ASN I 41 45.254 37.559 39.449 1.00 0.00 +ATOM 599 HB2 ASN I 41 44.106 36.912 38.484 1.00 0.00 +ATOM 600 CG ASN I 41 45.819 35.753 38.605 1.00 0.00 C +ATOM 601 OD1 ASN I 41 46.205 34.745 39.167 1.00 0.00 O +ATOM 602 ND2 ASN I 41 46.284 36.202 37.423 1.00 0.00 N +ATOM 603 HD21 ASN I 41 45.945 37.064 37.047 1.00 0.00 +ATOM 604 HD22 ASN I 41 46.968 35.673 36.921 1.00 0.00 +ATOM 605 C ASN I 41 43.591 37.101 41.348 1.00 0.00 C +ATOM 606 O ASN I 41 44.078 37.477 42.402 1.00 0.00 O +ATOM 607 N ARG I 42 42.484 37.642 40.949 1.00 0.00 N +ATOM 608 H ARG I 42 42.151 37.361 40.049 1.00 0.00 +ATOM 609 CA ARG I 42 41.678 38.605 41.659 1.00 0.00 C +ATOM 610 HA ARG I 42 42.296 39.387 41.734 1.00 0.00 +ATOM 611 CB ARG I 42 40.439 39.110 40.917 1.00 0.00 C +ATOM 612 HB1 ARG I 42 39.781 39.426 41.600 1.00 0.00 +ATOM 613 HB2 ARG I 42 40.050 38.340 40.411 1.00 0.00 +ATOM 614 CG ARG I 42 40.699 40.264 39.922 1.00 0.00 C +ATOM 615 HG1 ARG I 42 41.483 40.067 39.333 1.00 0.00 +ATOM 616 HG2 ARG I 42 40.850 41.129 40.400 1.00 0.00 +ATOM 617 CD ARG I 42 39.431 40.325 39.108 1.00 0.00 C +ATOM 618 HD1 ARG I 42 38.692 40.686 39.676 1.00 0.00 +ATOM 619 HD2 ARG I 42 39.194 39.404 38.798 1.00 0.00 +ATOM 620 NE ARG I 42 39.544 41.178 37.929 1.00 0.00 N +ATOM 621 HE ARG I 42 40.392 41.173 37.399 1.00 0.00 +ATOM 622 CZ ARG I 42 38.547 41.956 37.549 1.00 0.00 C +ATOM 623 NH1 ARG I 42 37.414 41.917 38.211 1.00 0.00 N +ATOM 624 HH11 ARG I 42 37.313 41.303 38.994 1.00 0.00 +ATOM 625 HH12 ARG I 42 36.652 42.502 37.933 1.00 0.00 +ATOM 626 NH2 ARG I 42 38.766 42.823 36.579 1.00 0.00 N +ATOM 627 HH21 ARG I 42 39.669 42.878 36.152 1.00 0.00 +ATOM 628 HH22 ARG I 42 38.029 43.425 36.271 1.00 0.00 +ATOM 629 C ARG I 42 41.267 37.995 43.009 1.00 0.00 C +ATOM 630 O ARG I 42 41.659 38.586 44.024 1.00 0.00 O +ATOM 631 N LYS I 43 40.555 36.912 43.050 1.00 0.00 N +ATOM 632 H LYS I 43 40.291 36.438 42.210 1.00 0.00 +ATOM 633 CA LYS I 43 40.148 36.402 44.360 1.00 0.00 C +ATOM 634 HA LYS I 43 39.809 37.202 44.855 1.00 0.00 +ATOM 635 CB LYS I 43 39.013 35.428 44.187 1.00 0.00 C +ATOM 636 HB1 LYS I 43 38.534 35.693 43.350 1.00 0.00 +ATOM 637 HB2 LYS I 43 38.407 35.553 44.972 1.00 0.00 +ATOM 638 CG LYS I 43 39.312 33.939 44.082 1.00 0.00 C +ATOM 639 HG1 LYS I 43 39.803 33.659 44.907 1.00 0.00 +ATOM 640 HG2 LYS I 43 39.894 33.792 43.282 1.00 0.00 +ATOM 641 CD LYS I 43 38.037 33.076 43.940 1.00 0.00 C +ATOM 642 HD1 LYS I 43 37.392 33.324 44.663 1.00 0.00 +ATOM 643 HD2 LYS I 43 38.284 32.111 44.031 1.00 0.00 +ATOM 644 CE LYS I 43 37.361 33.291 42.574 1.00 0.00 C +ATOM 645 HE1 LYS I 43 37.962 32.968 41.843 1.00 0.00 +ATOM 646 HE2 LYS I 43 37.166 34.263 42.440 1.00 0.00 +ATOM 647 NZ LYS I 43 36.075 32.532 42.507 1.00 0.00 N +ATOM 648 HZ1 LYS I 43 35.647 32.680 41.616 1.00 0.00 +ATOM 649 HZ2 LYS I 43 36.257 31.557 42.632 1.00 0.00 +ATOM 650 HZ3 LYS I 43 35.461 32.852 43.229 1.00 0.00 +ATOM 651 C LYS I 43 41.279 35.915 45.255 1.00 0.00 C +ATOM 652 O LYS I 43 41.197 36.120 46.491 1.00 0.00 O +ATOM 653 N ARG I 44 42.291 35.304 44.650 1.00 0.00 N +ATOM 654 H ARG I 44 42.257 35.227 43.654 1.00 0.00 +ATOM 655 CA ARG I 44 43.453 34.735 45.336 1.00 0.00 C +ATOM 656 HA ARG I 44 43.001 34.410 46.167 1.00 0.00 +ATOM 657 CB ARG I 44 44.114 33.517 44.766 1.00 0.00 C +ATOM 658 HB1 ARG I 44 44.602 33.142 45.554 1.00 0.00 +ATOM 659 HB2 ARG I 44 44.772 33.905 44.120 1.00 0.00 +ATOM 660 CG ARG I 44 43.685 32.287 44.061 1.00 0.00 C +ATOM 661 HG1 ARG I 44 43.023 32.553 43.361 1.00 0.00 +ATOM 662 HG2 ARG I 44 43.241 31.692 44.731 1.00 0.00 +ATOM 663 CD ARG I 44 44.819 31.522 43.399 1.00 0.00 C +ATOM 664 HD1 ARG I 44 44.491 30.602 43.186 1.00 0.00 +ATOM 665 HD2 ARG I 44 45.577 31.464 44.049 1.00 0.00 +ATOM 666 NE ARG I 44 45.370 32.085 42.144 1.00 0.00 N +ATOM 667 HE ARG I 44 45.758 33.006 42.138 1.00 0.00 +ATOM 668 CZ ARG I 44 45.348 31.353 41.006 1.00 0.00 C +ATOM 669 NH1 ARG I 44 44.887 30.104 41.120 1.00 0.00 N +ATOM 670 HH11 ARG I 44 44.584 29.762 42.010 1.00 0.00 +ATOM 671 HH12 ARG I 44 44.845 29.511 40.316 1.00 0.00 +ATOM 672 NH2 ARG I 44 45.695 31.919 39.853 1.00 0.00 N +ATOM 673 HH21 ARG I 44 45.970 32.880 39.831 1.00 0.00 +ATOM 674 HH22 ARG I 44 45.681 31.383 39.009 1.00 0.00 +ATOM 675 C ARG I 44 44.550 35.813 45.496 1.00 0.00 C +ATOM 676 O ARG I 44 45.524 35.584 46.209 1.00 0.00 O +ATOM 677 N GLN I 45 44.346 36.929 44.847 1.00 0.00 N +ATOM 678 H GLN I 45 43.524 37.035 44.288 1.00 0.00 +ATOM 679 CA GLN I 45 45.307 38.017 44.932 1.00 0.00 C +ATOM 680 HA GLN I 45 44.911 38.726 44.349 1.00 0.00 +ATOM 681 CB GLN I 45 45.523 38.625 46.311 1.00 0.00 C +ATOM 682 HB1 GLN I 45 46.384 39.132 46.269 1.00 0.00 +ATOM 683 HB2 GLN I 45 45.617 37.861 46.949 1.00 0.00 +ATOM 684 CG GLN I 45 44.534 39.557 46.938 1.00 0.00 C +ATOM 685 HG1 GLN I 45 44.340 39.214 47.857 1.00 0.00 +ATOM 686 HG2 GLN I 45 43.700 39.524 46.387 1.00 0.00 +ATOM 687 CD GLN I 45 44.955 41.005 47.061 1.00 0.00 C +ATOM 688 OE1 GLN I 45 45.614 41.466 47.979 1.00 0.00 O +ATOM 689 NE2 GLN I 45 44.486 41.776 46.062 1.00 0.00 N +ATOM 690 HE21 GLN I 45 43.922 41.372 45.342 1.00 0.00 +ATOM 691 HE22 GLN I 45 44.702 42.752 46.040 1.00 0.00 +ATOM 692 C GLN I 45 46.648 37.430 44.515 1.00 0.00 C +ATOM 693 O GLN I 45 47.588 37.602 45.294 1.00 0.00 O +ATOM 694 N THR I 46 46.701 36.802 43.373 1.00 0.00 N +ATOM 695 H THR I 46 45.856 36.712 42.846 1.00 0.00 +ATOM 696 CA THR I 46 47.922 36.222 42.818 1.00 0.00 C +ATOM 697 HA THR I 46 48.656 36.322 43.489 1.00 0.00 +ATOM 698 CB THR I 46 47.694 34.718 42.491 1.00 0.00 C +ATOM 699 HB THR I 46 48.523 34.258 42.171 1.00 0.00 +ATOM 700 CG2 THR I 46 47.152 33.991 43.729 1.00 0.00 C +ATOM 701 HG21 THR I 46 47.008 33.026 43.512 1.00 0.00 +ATOM 702 HG22 THR I 46 47.811 34.070 44.477 1.00 0.00 +ATOM 703 HG23 THR I 46 46.284 34.404 44.005 1.00 0.00 +ATOM 704 OG1 THR I 46 46.795 34.614 41.394 1.00 0.00 O +ATOM 705 HG1 THR I 46 46.643 33.650 41.178 1.00 0.00 +ATOM 706 C THR I 46 48.253 36.993 41.568 1.00 0.00 C +ATOM 707 O THR I 46 47.476 37.891 41.215 1.00 0.00 O +ATOM 708 N SER I 47 49.365 36.618 40.960 1.00 0.00 N +ATOM 709 H SER I 47 49.954 35.893 41.316 1.00 0.00 +ATOM 710 CA SER I 47 49.671 37.350 39.717 1.00 0.00 C +ATOM 711 HA SER I 47 48.768 37.699 39.464 1.00 0.00 +ATOM 712 CB SER I 47 50.646 38.500 39.947 1.00 0.00 C +ATOM 713 HB1 SER I 47 51.596 38.267 39.740 1.00 0.00 +ATOM 714 HB2 SER I 47 50.592 38.893 40.865 1.00 0.00 +ATOM 715 OG SER I 47 50.105 39.379 38.974 1.00 0.00 O +ATOM 716 HG SER I 47 50.628 40.231 38.967 1.00 0.00 +ATOM 717 C SER I 47 50.162 36.484 38.569 1.00 0.00 C +ATOM 718 O SER I 47 50.987 36.984 37.798 1.00 0.00 O +ATOM 719 N ILE I 48 49.648 35.269 38.566 1.00 0.00 N +ATOM 720 H ILE I 48 48.995 35.033 39.285 1.00 0.00 +ATOM 721 CA ILE I 48 49.977 34.245 37.572 1.00 0.00 C +ATOM 722 HA ILE I 48 50.945 34.089 37.768 1.00 0.00 +ATOM 723 CB ILE I 48 49.044 32.982 37.738 1.00 0.00 C +ATOM 724 HB ILE I 48 48.080 33.241 37.683 1.00 0.00 +ATOM 725 CG2 ILE I 48 49.290 31.963 36.597 1.00 0.00 C +ATOM 726 HG21 ILE I 48 48.690 31.172 36.721 1.00 0.00 +ATOM 727 HG22 ILE I 48 49.094 32.395 35.717 1.00 0.00 +ATOM 728 HG23 ILE I 48 50.244 31.664 36.617 1.00 0.00 +ATOM 729 CG1 ILE I 48 49.274 32.360 39.126 1.00 0.00 C +ATOM 730 HG11 ILE I 48 48.517 31.737 39.322 1.00 0.00 +ATOM 731 HG12 ILE I 48 49.284 33.095 39.803 1.00 0.00 +ATOM 732 CD ILE I 48 50.634 31.568 39.193 1.00 0.00 C +ATOM 733 HD1 ILE I 48 50.749 31.179 40.107 1.00 0.00 +ATOM 734 HD2 ILE I 48 50.625 30.832 38.516 1.00 0.00 +ATOM 735 HD3 ILE I 48 51.392 32.190 38.998 1.00 0.00 +ATOM 736 C ILE I 48 49.832 34.711 36.127 1.00 0.00 C +ATOM 737 O ILE I 48 48.832 35.450 35.987 1.00 0.00 O +ATOM 738 N LEU I 49 50.733 34.295 35.246 1.00 0.00 N +ATOM 739 H LEU I 49 51.499 33.718 35.529 1.00 0.00 +ATOM 740 CA LEU I 49 50.575 34.706 33.838 1.00 0.00 C +ATOM 741 HA LEU I 49 49.814 35.354 33.880 1.00 0.00 +ATOM 742 CB LEU I 49 51.646 35.565 33.238 1.00 0.00 C +ATOM 743 HB1 LEU I 49 51.209 36.072 32.495 1.00 0.00 +ATOM 744 HB2 LEU I 49 52.324 34.936 32.858 1.00 0.00 +ATOM 745 CG LEU I 49 52.413 36.578 34.056 1.00 0.00 C +ATOM 746 HG LEU I 49 52.392 36.347 35.029 1.00 0.00 +ATOM 747 CD1 LEU I 49 53.838 36.561 33.508 1.00 0.00 C +ATOM 748 HD11 LEU I 49 54.398 37.217 34.014 1.00 0.00 +ATOM 749 HD12 LEU I 49 54.224 35.644 33.611 1.00 0.00 +ATOM 750 HD13 LEU I 49 53.826 36.811 32.540 1.00 0.00 +ATOM 751 CD2 LEU I 49 51.786 37.950 33.983 1.00 0.00 C +ATOM 752 HD21 LEU I 49 52.320 38.590 34.535 1.00 0.00 +ATOM 753 HD22 LEU I 49 51.772 38.260 33.032 1.00 0.00 +ATOM 754 HD23 LEU I 49 50.850 37.908 34.333 1.00 0.00 +ATOM 755 C LEU I 49 50.306 33.441 32.977 1.00 0.00 C +ATOM 756 O LEU I 49 50.147 32.324 33.462 1.00 0.00 O +ATOM 757 N ILE I 50 50.202 33.725 31.715 1.00 0.00 N +ATOM 758 H ILE I 50 50.308 34.675 31.420 1.00 0.00 +ATOM 759 CA ILE I 50 49.932 32.689 30.706 1.00 0.00 C +ATOM 760 HA ILE I 50 49.522 31.896 31.156 1.00 0.00 +ATOM 761 CB ILE I 50 48.951 33.255 29.634 1.00 0.00 C +ATOM 762 HB ILE I 50 49.293 34.151 29.350 1.00 0.00 +ATOM 763 CG2 ILE I 50 48.892 32.390 28.374 1.00 0.00 C +ATOM 764 HG21 ILE I 50 48.252 32.795 27.721 1.00 0.00 +ATOM 765 HG22 ILE I 50 49.801 32.340 27.961 1.00 0.00 +ATOM 766 HG23 ILE I 50 48.584 31.470 28.616 1.00 0.00 +ATOM 767 CG1 ILE I 50 47.539 33.404 30.229 1.00 0.00 C +ATOM 768 HG11 ILE I 50 47.635 33.677 31.186 1.00 0.00 +ATOM 769 HG12 ILE I 50 47.088 32.513 30.180 1.00 0.00 +ATOM 770 CD ILE I 50 46.634 34.438 29.525 1.00 0.00 C +ATOM 771 HD1 ILE I 50 45.743 34.465 29.978 1.00 0.00 +ATOM 772 HD2 ILE I 50 47.060 35.341 29.574 1.00 0.00 +ATOM 773 HD3 ILE I 50 46.513 34.178 28.567 1.00 0.00 +ATOM 774 C ILE I 50 51.266 32.291 30.086 1.00 0.00 C +ATOM 775 O ILE I 50 51.807 33.158 29.388 1.00 0.00 O +ATOM 776 N GLN I 51 51.656 31.056 30.397 1.00 0.00 N +ATOM 777 H GLN I 51 51.104 30.508 31.026 1.00 0.00 +ATOM 778 CA GLN I 51 52.893 30.485 29.825 1.00 0.00 C +ATOM 779 HA GLN I 51 53.618 31.052 30.217 1.00 0.00 +ATOM 780 CB GLN I 51 52.968 29.010 30.170 1.00 0.00 C +ATOM 781 HB1 GLN I 51 53.128 28.522 29.312 1.00 0.00 +ATOM 782 HB2 GLN I 51 52.073 28.755 30.537 1.00 0.00 +ATOM 783 CG GLN I 51 53.997 28.499 31.153 1.00 0.00 C +ATOM 784 HG1 GLN I 51 53.634 28.551 32.083 1.00 0.00 +ATOM 785 HG2 GLN I 51 54.831 29.047 31.089 1.00 0.00 +ATOM 786 CD GLN I 51 54.315 27.082 30.829 1.00 0.00 C +ATOM 787 OE1 GLN I 51 54.573 26.226 31.618 1.00 0.00 O +ATOM 788 NE2 GLN I 51 54.245 26.790 29.540 1.00 0.00 N +ATOM 789 HE21 GLN I 51 53.995 27.498 28.880 1.00 0.00 +ATOM 790 HE22 GLN I 51 54.442 25.861 29.226 1.00 0.00 +ATOM 791 C GLN I 51 52.856 30.451 28.259 1.00 0.00 C +ATOM 792 O GLN I 51 53.473 31.027 27.351 1.00 0.00 O +ATOM 793 N LYS I 52 51.930 29.545 27.949 1.00 0.00 N +ATOM 794 H LYS I 52 51.487 29.097 28.726 1.00 0.00 +ATOM 795 CA LYS I 52 51.477 29.120 26.640 1.00 0.00 C +ATOM 796 HA LYS I 52 51.807 29.863 26.058 1.00 0.00 +ATOM 797 CB LYS I 52 52.007 27.716 26.241 1.00 0.00 C +ATOM 798 HB1 LYS I 52 52.967 27.616 26.504 1.00 0.00 +ATOM 799 HB2 LYS I 52 51.915 27.574 25.255 1.00 0.00 +ATOM 800 CG LYS I 52 51.119 26.707 27.024 1.00 0.00 C +ATOM 801 HG1 LYS I 52 50.265 26.531 26.534 1.00 0.00 +ATOM 802 HG2 LYS I 52 50.913 27.051 27.940 1.00 0.00 +ATOM 803 CD LYS I 52 51.934 25.428 27.122 1.00 0.00 C +ATOM 804 HD1 LYS I 52 51.604 24.859 27.875 1.00 0.00 +ATOM 805 HD2 LYS I 52 52.901 25.639 27.263 1.00 0.00 +ATOM 806 CE LYS I 52 51.721 24.727 25.777 1.00 0.00 C +ATOM 807 HE1 LYS I 52 52.409 24.018 25.621 1.00 0.00 +ATOM 808 HE2 LYS I 52 51.735 25.378 25.018 1.00 0.00 +ATOM 809 NZ LYS I 52 50.356 24.121 25.934 1.00 0.00 N +ATOM 810 HZ1 LYS I 52 50.111 23.630 25.098 1.00 0.00 +ATOM 811 HZ2 LYS I 52 50.361 23.485 26.705 1.00 0.00 +ATOM 812 HZ3 LYS I 52 49.687 24.845 26.103 1.00 0.00 +ATOM 813 C LYS I 52 49.963 28.902 26.667 1.00 0.00 C +ATOM 814 O LYS I 52 49.349 28.507 27.656 1.00 0.00 O +ATOM 815 N SER I 53 49.440 29.155 25.469 1.00 0.00 N +ATOM 816 H SER I 53 50.017 29.490 24.724 1.00 0.00 +ATOM 817 CA SER I 53 47.992 28.933 25.256 1.00 0.00 C +ATOM 818 HA SER I 53 47.469 29.387 25.977 1.00 0.00 +ATOM 819 CB SER I 53 47.573 29.544 23.930 1.00 0.00 C +ATOM 820 HB1 SER I 53 48.355 29.710 23.329 1.00 0.00 +ATOM 821 HB2 SER I 53 47.062 30.394 24.054 1.00 0.00 +ATOM 822 OG SER I 53 46.724 28.542 23.361 1.00 0.00 O +ATOM 823 HG SER I 53 46.391 28.854 22.471 1.00 0.00 +ATOM 824 C SER I 53 47.766 27.404 25.262 1.00 0.00 C +ATOM 825 O SER I 53 48.712 26.583 25.136 1.00 0.00 O +ATOM 826 N GLY I 54 46.483 27.082 25.401 1.00 0.00 N +ATOM 827 H GLY I 54 45.757 27.760 25.516 1.00 0.00 +ATOM 828 CA GLY I 54 46.227 25.597 25.368 1.00 0.00 C +ATOM 829 HA1 GLY I 54 46.720 25.192 24.598 1.00 0.00 +ATOM 830 HA2 GLY I 54 45.247 25.431 25.260 1.00 0.00 +ATOM 831 C GLY I 54 46.705 24.973 26.658 1.00 0.00 C +ATOM 832 O GLY I 54 47.393 25.600 27.423 1.00 0.00 O +ATOM 833 N PRO I 55 46.420 23.713 26.846 1.00 0.00 N +ATOM 834 CD PRO I 55 45.631 22.896 25.885 1.00 0.00 C +ATOM 835 HD1 PRO I 55 46.214 22.532 25.158 1.00 0.00 +ATOM 836 HD2 PRO I 55 44.890 23.432 25.481 1.00 0.00 +ATOM 837 CG PRO I 55 45.111 21.787 26.844 1.00 0.00 C +ATOM 838 HG1 PRO I 55 44.997 20.923 26.354 1.00 0.00 +ATOM 839 HG2 PRO I 55 44.239 22.056 27.253 1.00 0.00 +ATOM 840 CB PRO I 55 46.115 21.597 27.929 1.00 0.00 C +ATOM 841 HB1 PRO I 55 46.788 20.905 27.669 1.00 0.00 +ATOM 842 HB2 PRO I 55 45.666 21.322 28.780 1.00 0.00 +ATOM 843 CA PRO I 55 46.755 22.975 28.057 1.00 0.00 C +ATOM 844 HA PRO I 55 46.403 23.543 28.801 1.00 0.00 +ATOM 845 C PRO I 55 48.206 22.847 28.389 1.00 0.00 C +ATOM 846 O PRO I 55 49.089 22.920 27.520 1.00 0.00 O +ATOM 847 N CYS I 56 48.379 22.650 29.695 1.00 0.00 N +ATOM 848 H CYS I 56 47.611 22.630 30.335 1.00 0.00 +ATOM 849 CA CYS I 56 49.799 22.460 30.149 1.00 0.00 C +ATOM 850 HA CYS I 56 50.430 23.150 29.794 1.00 0.00 +ATOM 851 CB CYS I 56 49.947 22.650 31.646 1.00 0.00 C +ATOM 852 HB1 CYS I 56 50.866 22.309 31.846 1.00 0.00 +ATOM 853 HB2 CYS I 56 49.268 22.030 32.040 1.00 0.00 +ATOM 854 SG CYS I 56 49.734 24.285 32.249 1.00 0.00 S +ATOM 855 HG CYS I 56 49.853 24.292 33.242 1.00 0.00 +ATOM 856 C CYS I 56 50.110 21.029 29.647 1.00 0.00 C +ATOM 857 O CYS I 56 51.324 20.786 29.472 1.00 0.00 O +ATOM 858 OC2 CYS I 56 49.086 20.277 29.488 1.00 0.00 O From 386fe53eea8779b0e0c02eb3b973f622db6c4180 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Thu, 3 Dec 2015 00:15:31 +0100 Subject: [PATCH 10/32] Create receptorH.pdb chain E from 1CGI PDB file (with hydrogens). ../PyAttract/reduce.py --ff imc receptorH.pdb > receptorH.red --- imc_test/receptorH.pdb | 3586 ++++++++++++++++++++++++++++++++++++++++ 1 file changed, 3586 insertions(+) create mode 100644 imc_test/receptorH.pdb diff --git a/imc_test/receptorH.pdb b/imc_test/receptorH.pdb new file mode 100644 index 0000000..41961f0 --- /dev/null +++ b/imc_test/receptorH.pdb @@ -0,0 +1,3586 @@ +ATOM 1 N CYS E 1 11.377 21.513 11.770 1.00 0.00 N +ATOM 2 H1 CYS E 1 11.244 20.522 11.797 1.00 0.00 +ATOM 3 H2 CYS E 1 10.490 21.966 11.676 1.00 0.00 +ATOM 4 H3 CYS E 1 11.956 21.750 10.990 1.00 0.00 +ATOM 5 CA CYS E 1 12.025 21.956 13.016 1.00 0.00 C +ATOM 6 HA CYS E 1 12.949 21.587 13.120 1.00 0.00 +ATOM 7 CB CYS E 1 12.168 23.454 12.852 1.00 0.00 C +ATOM 8 HB1 CYS E 1 12.371 23.523 11.875 1.00 0.00 +ATOM 9 HB2 CYS E 1 13.000 23.627 13.378 1.00 0.00 +ATOM 10 SG CYS E 1 10.913 24.625 13.296 1.00 0.00 S +ATOM 11 HG CYS E 1 11.235 25.550 13.097 1.00 0.00 +ATOM 12 C CYS E 1 11.406 21.350 14.300 1.00 0.00 C +ATOM 13 O CYS E 1 10.216 21.020 14.517 1.00 0.00 O +ATOM 14 N GLY E 2 12.379 21.161 15.213 1.00 0.00 N +ATOM 15 H GLY E 2 13.288 21.377 14.858 1.00 0.00 +ATOM 16 CA GLY E 2 12.408 20.728 16.555 1.00 0.00 C +ATOM 17 HA1 GLY E 2 12.072 21.515 17.071 1.00 0.00 +ATOM 18 HA2 GLY E 2 13.380 20.595 16.746 1.00 0.00 +ATOM 19 C GLY E 2 11.698 19.535 17.075 1.00 0.00 C +ATOM 20 O GLY E 2 10.898 19.506 18.027 1.00 0.00 O +ATOM 21 N VAL E 3 12.037 18.470 16.365 1.00 0.00 N +ATOM 22 H VAL E 3 12.683 18.581 15.610 1.00 0.00 +ATOM 23 CA VAL E 3 11.501 17.132 16.643 1.00 0.00 C +ATOM 24 HA VAL E 3 11.354 17.152 17.632 1.00 0.00 +ATOM 25 CB VAL E 3 10.164 16.849 15.920 1.00 0.00 C +ATOM 26 HB VAL E 3 10.317 16.648 14.952 1.00 0.00 +ATOM 27 CG1 VAL E 3 9.557 15.653 16.641 1.00 0.00 C +ATOM 28 HG11 VAL E 3 8.682 15.417 16.218 1.00 0.00 +ATOM 29 HG12 VAL E 3 10.180 14.873 16.576 1.00 0.00 +ATOM 30 HG13 VAL E 3 9.410 15.883 17.603 1.00 0.00 +ATOM 31 CG2 VAL E 3 9.227 18.034 15.785 1.00 0.00 C +ATOM 32 HG21 VAL E 3 8.396 17.749 15.307 1.00 0.00 +ATOM 33 HG22 VAL E 3 8.988 18.375 16.694 1.00 0.00 +ATOM 34 HG23 VAL E 3 9.679 18.759 15.265 1.00 0.00 +ATOM 35 C VAL E 3 12.512 16.048 16.228 1.00 0.00 C +ATOM 36 O VAL E 3 12.510 15.741 15.035 1.00 0.00 O +ATOM 37 N PRO E 4 13.224 15.547 17.207 1.00 0.00 N +ATOM 38 CD PRO E 4 13.191 15.992 18.624 1.00 0.00 C +ATOM 39 HD1 PRO E 4 12.566 15.432 19.168 1.00 0.00 +ATOM 40 HD2 PRO E 4 12.927 16.954 18.698 1.00 0.00 +ATOM 41 CG PRO E 4 14.656 15.760 18.999 1.00 0.00 C +ATOM 42 HG1 PRO E 4 14.797 15.798 19.988 1.00 0.00 +ATOM 43 HG2 PRO E 4 15.263 16.416 18.550 1.00 0.00 +ATOM 44 CB PRO E 4 14.852 14.352 18.458 1.00 0.00 C +ATOM 45 HB1 PRO E 4 14.369 13.673 19.011 1.00 0.00 +ATOM 46 HB2 PRO E 4 15.820 14.109 18.403 1.00 0.00 +ATOM 47 CA PRO E 4 14.215 14.528 17.062 1.00 0.00 C +ATOM 48 HA PRO E 4 14.814 14.828 16.319 1.00 0.00 +ATOM 49 C PRO E 4 13.596 13.198 16.728 1.00 0.00 C +ATOM 50 O PRO E 4 12.678 12.712 17.362 1.00 0.00 O +ATOM 51 N ALA E 5 14.256 12.662 15.700 1.00 0.00 N +ATOM 52 H ALA E 5 15.012 13.178 15.297 1.00 0.00 +ATOM 53 CA ALA E 5 13.919 11.330 15.124 1.00 0.00 C +ATOM 54 HA ALA E 5 13.021 11.287 14.685 1.00 0.00 +ATOM 55 CB ALA E 5 14.928 10.966 14.037 1.00 0.00 C +ATOM 56 HB1 ALA E 5 14.697 10.072 13.654 1.00 0.00 +ATOM 57 HB2 ALA E 5 14.901 11.655 13.313 1.00 0.00 +ATOM 58 HB3 ALA E 5 15.846 10.933 14.432 1.00 0.00 +ATOM 59 C ALA E 5 14.040 10.433 16.352 1.00 0.00 C +ATOM 60 O ALA E 5 13.228 9.554 16.573 1.00 0.00 O +ATOM 61 N ILE E 6 15.112 10.724 17.071 1.00 0.00 N +ATOM 62 H ILE E 6 15.692 11.462 16.725 1.00 0.00 +ATOM 63 CA ILE E 6 15.540 10.094 18.303 1.00 0.00 C +ATOM 64 HA ILE E 6 15.108 9.193 18.324 1.00 0.00 +ATOM 65 CB ILE E 6 17.033 9.730 18.378 1.00 0.00 C +ATOM 66 HB ILE E 6 17.529 10.573 18.172 1.00 0.00 +ATOM 67 CG2 ILE E 6 17.401 9.237 19.804 1.00 0.00 C +ATOM 68 HG21 ILE E 6 18.373 9.005 19.836 1.00 0.00 +ATOM 69 HG22 ILE E 6 17.209 9.961 20.467 1.00 0.00 +ATOM 70 HG23 ILE E 6 16.858 8.428 20.028 1.00 0.00 +ATOM 71 CG1 ILE E 6 17.460 8.673 17.317 1.00 0.00 C +ATOM 72 HG11 ILE E 6 16.685 8.510 16.707 1.00 0.00 +ATOM 73 HG12 ILE E 6 17.693 7.826 17.794 1.00 0.00 +ATOM 74 CD ILE E 6 18.700 9.131 16.455 1.00 0.00 C +ATOM 75 HD1 ILE E 6 18.928 8.417 15.794 1.00 0.00 +ATOM 76 HD2 ILE E 6 18.474 9.975 15.969 1.00 0.00 +ATOM 77 HD3 ILE E 6 19.483 9.291 17.056 1.00 0.00 +ATOM 78 C ILE E 6 15.054 11.035 19.432 1.00 0.00 C +ATOM 79 O ILE E 6 15.217 12.254 19.555 1.00 0.00 O +ATOM 80 N GLN E 7 14.334 10.283 20.252 1.00 0.00 N +ATOM 81 H GLN E 7 14.247 9.302 20.080 1.00 0.00 +ATOM 82 CA GLN E 7 13.665 10.883 21.409 1.00 0.00 C +ATOM 83 HA GLN E 7 13.463 11.817 21.114 1.00 0.00 +ATOM 84 CB GLN E 7 12.394 10.113 21.731 1.00 0.00 C +ATOM 85 HB1 GLN E 7 12.270 10.089 22.723 1.00 0.00 +ATOM 86 HB2 GLN E 7 12.482 9.179 21.384 1.00 0.00 +ATOM 87 CG GLN E 7 11.177 10.776 21.088 1.00 0.00 C +ATOM 88 HG1 GLN E 7 10.669 10.103 20.550 1.00 0.00 +ATOM 89 HG2 GLN E 7 11.473 11.524 20.493 1.00 0.00 +ATOM 90 CD GLN E 7 10.292 11.322 22.214 1.00 0.00 C +ATOM 91 OE1 GLN E 7 10.831 11.744 23.231 1.00 0.00 O +ATOM 92 NE2 GLN E 7 8.978 11.225 21.923 1.00 0.00 N +ATOM 93 HE21 GLN E 7 8.687 10.830 21.052 1.00 0.00 +ATOM 94 HE22 GLN E 7 8.296 11.548 22.579 1.00 0.00 +ATOM 95 C GLN E 7 14.543 10.975 22.647 1.00 0.00 C +ATOM 96 O GLN E 7 15.005 9.909 23.065 1.00 0.00 O +ATOM 97 N PRO E 8 14.626 12.193 23.149 1.00 0.00 N +ATOM 98 CD PRO E 8 13.970 13.387 22.615 1.00 0.00 C +ATOM 99 HD1 PRO E 8 12.981 13.246 22.562 1.00 0.00 +ATOM 100 HD2 PRO E 8 14.325 13.601 21.705 1.00 0.00 +ATOM 101 CG PRO E 8 14.314 14.466 23.601 1.00 0.00 C +ATOM 102 HG1 PRO E 8 13.554 14.620 24.232 1.00 0.00 +ATOM 103 HG2 PRO E 8 14.530 15.319 23.126 1.00 0.00 +ATOM 104 CB PRO E 8 15.506 13.976 24.344 1.00 0.00 C +ATOM 105 HB1 PRO E 8 15.507 14.345 25.274 1.00 0.00 +ATOM 106 HB2 PRO E 8 16.343 14.256 23.874 1.00 0.00 +ATOM 107 CA PRO E 8 15.375 12.462 24.362 1.00 0.00 C +ATOM 108 HA PRO E 8 16.275 12.026 24.373 1.00 0.00 +ATOM 109 C PRO E 8 14.657 11.864 25.576 1.00 0.00 C +ATOM 110 O PRO E 8 13.436 11.611 25.600 1.00 0.00 O +ATOM 111 N VAL E 9 15.507 11.610 26.574 1.00 0.00 N +ATOM 112 H VAL E 9 16.481 11.803 26.457 1.00 0.00 +ATOM 113 CA VAL E 9 15.020 11.047 27.846 1.00 0.00 C +ATOM 114 HA VAL E 9 14.022 11.111 27.846 1.00 0.00 +ATOM 115 CB VAL E 9 15.327 9.563 28.002 1.00 0.00 C +ATOM 116 HB VAL E 9 16.327 9.537 28.018 1.00 0.00 +ATOM 117 CG1 VAL E 9 14.911 8.890 29.317 1.00 0.00 C +ATOM 118 HG11 VAL E 9 15.167 7.924 29.293 1.00 0.00 +ATOM 119 HG12 VAL E 9 15.374 9.338 30.082 1.00 0.00 +ATOM 120 HG13 VAL E 9 13.921 8.970 29.434 1.00 0.00 +ATOM 121 CG2 VAL E 9 14.772 8.785 26.822 1.00 0.00 C +ATOM 122 HG21 VAL E 9 14.980 7.813 26.936 1.00 0.00 +ATOM 123 HG22 VAL E 9 13.781 8.911 26.776 1.00 0.00 +ATOM 124 HG23 VAL E 9 15.190 9.118 25.977 1.00 0.00 +ATOM 125 C VAL E 9 15.637 11.878 28.962 1.00 0.00 C +ATOM 126 O VAL E 9 16.807 11.654 29.302 1.00 0.00 O +ATOM 127 N LEU E 10 14.847 12.791 29.430 1.00 0.00 N +ATOM 128 H LEU E 10 13.936 12.870 29.025 1.00 0.00 +ATOM 129 CA LEU E 10 15.195 13.720 30.516 1.00 0.00 C +ATOM 130 HA LEU E 10 16.173 13.899 30.624 1.00 0.00 +ATOM 131 CB LEU E 10 14.403 14.955 30.122 1.00 0.00 C +ATOM 132 HB1 LEU E 10 13.964 15.297 30.953 1.00 0.00 +ATOM 133 HB2 LEU E 10 13.703 14.657 29.473 1.00 0.00 +ATOM 134 CG LEU E 10 15.122 16.132 29.486 1.00 0.00 C +ATOM 135 HG LEU E 10 15.132 16.944 30.070 1.00 0.00 +ATOM 136 CD1 LEU E 10 16.539 15.706 29.269 1.00 0.00 C +ATOM 137 HD11 LEU E 10 17.052 16.455 28.850 1.00 0.00 +ATOM 138 HD12 LEU E 10 16.954 15.469 30.147 1.00 0.00 +ATOM 139 HD13 LEU E 10 16.559 14.909 28.665 1.00 0.00 +ATOM 140 CD2 LEU E 10 14.410 16.569 28.228 1.00 0.00 C +ATOM 141 HD21 LEU E 10 14.895 17.343 27.822 1.00 0.00 +ATOM 142 HD22 LEU E 10 14.389 15.811 27.577 1.00 0.00 +ATOM 143 HD23 LEU E 10 13.475 16.842 28.452 1.00 0.00 +ATOM 144 C LEU E 10 14.680 13.111 31.813 1.00 0.00 C +ATOM 145 O LEU E 10 13.454 13.034 32.043 1.00 0.00 O +ATOM 146 N SER E 11 15.610 12.636 32.625 1.00 0.00 N +ATOM 147 H SER E 11 16.557 12.664 32.304 1.00 0.00 +ATOM 148 CA SER E 11 15.366 12.068 33.964 1.00 0.00 C +ATOM 149 HA SER E 11 14.403 11.802 33.916 1.00 0.00 +ATOM 150 CB SER E 11 16.214 10.836 34.310 1.00 0.00 C +ATOM 151 HB1 SER E 11 16.255 10.203 33.537 1.00 0.00 +ATOM 152 HB2 SER E 11 15.845 10.362 35.110 1.00 0.00 +ATOM 153 OG SER E 11 17.547 11.243 34.616 1.00 0.00 O +ATOM 154 HG SER E 11 18.098 10.439 34.841 1.00 0.00 +ATOM 155 C SER E 11 15.747 13.139 35.030 1.00 0.00 C +ATOM 156 O SER E 11 16.496 14.086 34.761 1.00 0.00 O +ATOM 157 N GLY E 12 15.247 12.905 36.247 1.00 0.00 N +ATOM 158 H GLY E 12 14.664 12.100 36.356 1.00 0.00 +ATOM 159 CA GLY E 12 15.480 13.726 37.429 1.00 0.00 C +ATOM 160 HA1 GLY E 12 15.054 13.261 38.205 1.00 0.00 +ATOM 161 HA2 GLY E 12 15.027 14.605 37.277 1.00 0.00 +ATOM 162 C GLY E 12 16.981 13.950 37.711 1.00 0.00 C +ATOM 163 O GLY E 12 17.321 14.723 38.619 1.00 0.00 O +ATOM 164 N LEU E 13 17.881 13.292 36.973 1.00 0.00 N +ATOM 165 H LEU E 13 17.549 12.655 36.277 1.00 0.00 +ATOM 166 CA LEU E 13 19.309 13.453 37.129 1.00 0.00 C +ATOM 167 HA LEU E 13 19.526 13.578 38.097 1.00 0.00 +ATOM 168 CB LEU E 13 20.034 12.219 36.660 1.00 0.00 C +ATOM 169 HB1 LEU E 13 21.009 12.443 36.655 1.00 0.00 +ATOM 170 HB2 LEU E 13 19.727 12.043 35.725 1.00 0.00 +ATOM 171 CG LEU E 13 19.873 10.921 37.439 1.00 0.00 C +ATOM 172 HG LEU E 13 18.950 10.580 37.258 1.00 0.00 +ATOM 173 CD1 LEU E 13 20.949 9.908 36.992 1.00 0.00 C +ATOM 174 HD11 LEU E 13 20.840 9.057 37.506 1.00 0.00 +ATOM 175 HD12 LEU E 13 20.847 9.723 36.015 1.00 0.00 +ATOM 176 HD13 LEU E 13 21.857 10.288 37.166 1.00 0.00 +ATOM 177 CD2 LEU E 13 20.016 11.146 38.935 1.00 0.00 C +ATOM 178 HD21 LEU E 13 19.905 10.276 39.415 1.00 0.00 +ATOM 179 HD22 LEU E 13 20.922 11.521 39.131 1.00 0.00 +ATOM 180 HD23 LEU E 13 19.315 11.789 39.244 1.00 0.00 +ATOM 181 C LEU E 13 19.676 14.654 36.257 1.00 0.00 C +ATOM 182 O LEU E 13 20.729 15.222 36.494 1.00 0.00 O +ATOM 183 N SER E 14 18.762 14.923 35.333 1.00 0.00 N +ATOM 184 H SER E 14 17.938 14.361 35.260 1.00 0.00 +ATOM 185 CA SER E 14 18.973 16.071 34.404 1.00 0.00 C +ATOM 186 HA SER E 14 19.921 15.920 34.123 1.00 0.00 +ATOM 187 CB SER E 14 18.039 16.058 33.190 1.00 0.00 C +ATOM 188 HB1 SER E 14 17.956 15.134 32.817 1.00 0.00 +ATOM 189 HB2 SER E 14 18.374 16.676 32.479 1.00 0.00 +ATOM 190 OG SER E 14 16.743 16.485 33.534 1.00 0.00 O +ATOM 191 HG SER E 14 16.159 16.465 32.722 1.00 0.00 +ATOM 192 C SER E 14 18.771 17.446 35.088 1.00 0.00 C +ATOM 193 O SER E 14 19.038 18.557 34.588 1.00 0.00 O +ATOM 194 N ARG E 15 18.249 17.301 36.305 1.00 0.00 N +ATOM 195 H ARG E 15 18.073 16.377 36.645 1.00 0.00 +ATOM 196 CA ARG E 15 17.925 18.434 37.159 1.00 0.00 C +ATOM 197 HA ARG E 15 18.029 19.250 36.590 1.00 0.00 +ATOM 198 CB ARG E 15 16.519 18.106 37.661 1.00 0.00 C +ATOM 199 HB1 ARG E 15 16.295 18.753 38.389 1.00 0.00 +ATOM 200 HB2 ARG E 15 16.535 17.178 38.033 1.00 0.00 +ATOM 201 CG ARG E 15 15.402 18.167 36.639 1.00 0.00 C +ATOM 202 HG1 ARG E 15 15.503 17.424 35.978 1.00 0.00 +ATOM 203 HG2 ARG E 15 15.425 19.044 36.160 1.00 0.00 +ATOM 204 CD ARG E 15 14.095 18.023 37.361 1.00 0.00 C +ATOM 205 HD1 ARG E 15 13.968 18.780 38.002 1.00 0.00 +ATOM 206 HD2 ARG E 15 14.068 17.156 37.859 1.00 0.00 +ATOM 207 NE ARG E 15 13.015 18.040 36.409 1.00 0.00 N +ATOM 208 HE ARG E 15 12.896 17.219 35.850 1.00 0.00 +ATOM 209 CZ ARG E 15 12.159 19.038 36.197 1.00 0.00 C +ATOM 210 NH1 ARG E 15 12.269 20.201 36.817 1.00 0.00 N +ATOM 211 HH11 ARG E 15 13.013 20.352 37.468 1.00 0.00 +ATOM 212 HH12 ARG E 15 11.609 20.929 36.634 1.00 0.00 +ATOM 213 NH2 ARG E 15 11.091 18.801 35.420 1.00 0.00 N +ATOM 214 HH21 ARG E 15 10.956 17.895 35.019 1.00 0.00 +ATOM 215 HH22 ARG E 15 10.430 19.530 35.242 1.00 0.00 +ATOM 216 C ARG E 15 18.859 18.732 38.323 1.00 0.00 C +ATOM 217 O ARG E 15 18.768 19.820 38.937 1.00 0.00 O +ATOM 218 N ILE E 16 19.767 17.874 38.666 1.00 0.00 N +ATOM 219 H ILE E 16 19.832 17.033 38.129 1.00 0.00 +ATOM 220 CA ILE E 16 20.708 18.038 39.781 1.00 0.00 C +ATOM 221 HA ILE E 16 20.662 18.993 40.074 1.00 0.00 +ATOM 222 CB ILE E 16 20.245 17.097 40.956 1.00 0.00 C +ATOM 223 HB ILE E 16 20.707 17.316 41.815 1.00 0.00 +ATOM 224 CG2 ILE E 16 18.721 17.291 41.198 1.00 0.00 C +ATOM 225 HG21 ILE E 16 18.423 16.695 41.944 1.00 0.00 +ATOM 226 HG22 ILE E 16 18.541 18.244 41.441 1.00 0.00 +ATOM 227 HG23 ILE E 16 18.219 17.059 40.365 1.00 0.00 +ATOM 228 CG1 ILE E 16 20.642 15.647 40.655 1.00 0.00 C +ATOM 229 HG11 ILE E 16 21.532 15.493 41.083 1.00 0.00 +ATOM 230 HG12 ILE E 16 20.732 15.569 39.662 1.00 0.00 +ATOM 231 CD ILE E 16 19.718 14.510 41.115 1.00 0.00 C +ATOM 232 HD1 ILE E 16 20.112 13.631 40.846 1.00 0.00 +ATOM 233 HD2 ILE E 16 19.621 14.541 42.110 1.00 0.00 +ATOM 234 HD3 ILE E 16 18.820 14.617 40.689 1.00 0.00 +ATOM 235 C ILE E 16 22.170 17.946 39.354 1.00 0.00 C +ATOM 236 O ILE E 16 22.592 17.395 38.324 1.00 0.00 O +ATOM 237 N VAL E 17 22.948 18.530 40.259 1.00 0.00 N +ATOM 238 H VAL E 17 22.510 18.867 41.092 1.00 0.00 +ATOM 239 CA VAL E 17 24.380 18.719 40.137 1.00 0.00 C +ATOM 240 HA VAL E 17 24.367 19.688 39.890 1.00 0.00 +ATOM 241 CB VAL E 17 25.236 18.921 41.384 1.00 0.00 C +ATOM 242 HB VAL E 17 25.128 18.052 41.867 1.00 0.00 +ATOM 243 CG1 VAL E 17 26.692 19.231 41.005 1.00 0.00 C +ATOM 244 HG11 VAL E 17 27.233 19.359 41.836 1.00 0.00 +ATOM 245 HG12 VAL E 17 27.068 18.470 40.477 1.00 0.00 +ATOM 246 HG13 VAL E 17 26.723 20.066 40.455 1.00 0.00 +ATOM 247 CG2 VAL E 17 24.801 20.146 42.269 1.00 0.00 C +ATOM 248 HG21 VAL E 17 25.405 20.214 43.063 1.00 0.00 +ATOM 249 HG22 VAL E 17 24.864 20.986 41.730 1.00 0.00 +ATOM 250 HG23 VAL E 17 23.858 20.017 42.577 1.00 0.00 +ATOM 251 C VAL E 17 24.966 17.942 38.963 1.00 0.00 C +ATOM 252 O VAL E 17 25.315 16.797 38.767 1.00 0.00 O +ATOM 253 N ASN E 18 25.091 18.807 37.998 1.00 0.00 N +ATOM 254 H ASN E 18 24.739 19.673 38.353 1.00 0.00 +ATOM 255 CA ASN E 18 25.509 19.067 36.654 1.00 0.00 C +ATOM 256 HA ASN E 18 24.952 19.823 36.309 1.00 0.00 +ATOM 257 CB ASN E 18 26.936 19.613 36.628 1.00 0.00 C +ATOM 258 HB1 ASN E 18 27.472 19.169 35.910 1.00 0.00 +ATOM 259 HB2 ASN E 18 27.384 19.475 37.511 1.00 0.00 +ATOM 260 CG ASN E 18 26.737 21.120 36.329 1.00 0.00 C +ATOM 261 OD1 ASN E 18 25.459 21.493 36.395 1.00 0.00 O +ATOM 262 ND2 ASN E 18 27.690 21.860 36.012 1.00 0.00 N +ATOM 263 HD21 ASN E 18 28.614 21.484 35.945 1.00 0.00 +ATOM 264 HD22 ASN E 18 27.530 22.829 35.825 1.00 0.00 +ATOM 265 C ASN E 18 25.109 17.954 35.713 1.00 0.00 C +ATOM 266 O ASN E 18 25.867 17.028 35.394 1.00 0.00 O +ATOM 267 N GLY E 19 23.822 18.135 35.444 1.00 0.00 N +ATOM 268 H GLY E 19 23.376 18.924 35.867 1.00 0.00 +ATOM 269 CA GLY E 19 23.010 17.300 34.600 1.00 0.00 C +ATOM 270 HA1 GLY E 19 22.951 17.778 33.723 1.00 0.00 +ATOM 271 HA2 GLY E 19 22.107 17.278 35.029 1.00 0.00 +ATOM 272 C GLY E 19 23.432 15.880 34.330 1.00 0.00 C +ATOM 273 O GLY E 19 24.089 15.141 35.054 1.00 0.00 O +ATOM 274 N GLU E 20 22.956 15.433 33.175 1.00 0.00 N +ATOM 275 H GLU E 20 22.411 16.053 32.611 1.00 0.00 +ATOM 276 CA GLU E 20 23.190 14.090 32.696 1.00 0.00 C +ATOM 277 HA GLU E 20 23.932 13.752 33.275 1.00 0.00 +ATOM 278 CB GLU E 20 21.931 13.254 32.883 1.00 0.00 C +ATOM 279 HB1 GLU E 20 21.840 13.149 33.873 1.00 0.00 +ATOM 280 HB2 GLU E 20 22.150 12.369 32.473 1.00 0.00 +ATOM 281 CG GLU E 20 20.522 13.576 32.391 1.00 0.00 C +ATOM 282 HG1 GLU E 20 20.569 13.631 31.394 1.00 0.00 +ATOM 283 HG2 GLU E 20 20.283 14.472 32.764 1.00 0.00 +ATOM 284 CD GLU E 20 19.360 12.677 32.700 1.00 0.00 C +ATOM 285 OE1 GLU E 20 19.392 11.739 33.494 1.00 0.00 O +ATOM 286 OE2 GLU E 20 18.343 13.021 32.027 1.00 0.00 O +ATOM 287 C GLU E 20 23.667 14.046 31.238 1.00 0.00 C +ATOM 288 O GLU E 20 23.813 14.991 30.438 1.00 0.00 O +ATOM 289 N GLU E 21 23.961 12.786 30.954 1.00 0.00 N +ATOM 290 H GLU E 21 23.868 12.099 31.675 1.00 0.00 +ATOM 291 CA GLU E 21 24.409 12.361 29.652 1.00 0.00 C +ATOM 292 HA GLU E 21 24.980 13.106 29.307 1.00 0.00 +ATOM 293 CB GLU E 21 25.183 11.060 29.661 1.00 0.00 C +ATOM 294 HB1 GLU E 21 24.513 10.318 29.663 1.00 0.00 +ATOM 295 HB2 GLU E 21 25.710 11.036 30.510 1.00 0.00 +ATOM 296 CG GLU E 21 26.151 10.802 28.511 1.00 0.00 C +ATOM 297 HG1 GLU E 21 26.871 11.496 28.505 1.00 0.00 +ATOM 298 HG2 GLU E 21 25.663 10.820 27.639 1.00 0.00 +ATOM 299 CD GLU E 21 26.752 9.416 28.753 1.00 0.00 C +ATOM 300 OE1 GLU E 21 27.499 9.411 29.771 1.00 0.00 O +ATOM 301 OE2 GLU E 21 26.406 8.530 27.976 1.00 0.00 O +ATOM 302 C GLU E 21 23.117 11.978 28.924 1.00 0.00 C +ATOM 303 O GLU E 21 22.295 11.191 29.398 1.00 0.00 O +ATOM 304 N ALA E 22 23.061 12.533 27.768 1.00 0.00 N +ATOM 305 H ALA E 22 23.820 13.135 27.522 1.00 0.00 +ATOM 306 CA ALA E 22 22.002 12.374 26.777 1.00 0.00 C +ATOM 307 HA ALA E 22 21.151 12.435 27.299 1.00 0.00 +ATOM 308 CB ALA E 22 22.263 13.474 25.686 1.00 0.00 C +ATOM 309 HB1 ALA E 22 21.562 13.412 24.976 1.00 0.00 +ATOM 310 HB2 ALA E 22 22.229 14.379 26.110 1.00 0.00 +ATOM 311 HB3 ALA E 22 23.165 13.331 25.278 1.00 0.00 +ATOM 312 C ALA E 22 22.043 11.018 26.042 1.00 0.00 C +ATOM 313 O ALA E 22 22.988 10.231 25.984 1.00 0.00 O +ATOM 314 N VAL E 23 20.879 10.837 25.458 1.00 0.00 N +ATOM 315 H VAL E 23 20.133 11.484 25.617 1.00 0.00 +ATOM 316 CA VAL E 23 20.675 9.681 24.569 1.00 0.00 C +ATOM 317 HA VAL E 23 21.035 8.834 24.959 1.00 0.00 +ATOM 318 CB VAL E 23 19.212 9.291 24.380 1.00 0.00 C +ATOM 319 HB VAL E 23 18.774 10.066 23.924 1.00 0.00 +ATOM 320 CG1 VAL E 23 19.184 7.969 23.577 1.00 0.00 C +ATOM 321 HG11 VAL E 23 18.236 7.685 23.435 1.00 0.00 +ATOM 322 HG12 VAL E 23 19.626 8.108 22.691 1.00 0.00 +ATOM 323 HG13 VAL E 23 19.672 7.260 24.086 1.00 0.00 +ATOM 324 CG2 VAL E 23 18.402 9.118 25.645 1.00 0.00 C +ATOM 325 HG21 VAL E 23 17.464 8.864 25.408 1.00 0.00 +ATOM 326 HG22 VAL E 23 18.810 8.398 26.206 1.00 0.00 +ATOM 327 HG23 VAL E 23 18.396 9.977 26.157 1.00 0.00 +ATOM 328 C VAL E 23 21.393 10.187 23.284 1.00 0.00 C +ATOM 329 O VAL E 23 21.231 11.325 22.782 1.00 0.00 O +ATOM 330 N PRO E 24 22.267 9.368 22.746 1.00 0.00 N +ATOM 331 CD PRO E 24 22.580 8.013 23.247 1.00 0.00 C +ATOM 332 HD1 PRO E 24 21.852 7.370 23.008 1.00 0.00 +ATOM 333 HD2 PRO E 24 22.704 8.022 24.239 1.00 0.00 +ATOM 334 CG PRO E 24 23.876 7.689 22.522 1.00 0.00 C +ATOM 335 HG1 PRO E 24 23.909 6.722 22.271 1.00 0.00 +ATOM 336 HG2 PRO E 24 24.667 7.913 23.092 1.00 0.00 +ATOM 337 CB PRO E 24 23.876 8.534 21.296 1.00 0.00 C +ATOM 338 HB1 PRO E 24 23.532 7.998 20.525 1.00 0.00 +ATOM 339 HB2 PRO E 24 24.810 8.835 21.102 1.00 0.00 +ATOM 340 CA PRO E 24 22.993 9.732 21.515 1.00 0.00 C +ATOM 341 HA PRO E 24 23.547 10.562 21.578 1.00 0.00 +ATOM 342 C PRO E 24 21.970 9.997 20.404 1.00 0.00 C +ATOM 343 O PRO E 24 21.040 9.174 20.231 1.00 0.00 O +ATOM 344 N GLY E 25 22.091 11.087 19.687 1.00 0.00 N +ATOM 345 H GLY E 25 22.855 11.685 19.928 1.00 0.00 +ATOM 346 CA GLY E 25 21.269 11.531 18.603 1.00 0.00 C +ATOM 347 HA1 GLY E 25 21.084 10.706 18.070 1.00 0.00 +ATOM 348 HA2 GLY E 25 21.855 12.145 18.074 1.00 0.00 +ATOM 349 C GLY E 25 19.951 12.237 18.833 1.00 0.00 C +ATOM 350 O GLY E 25 19.242 12.510 17.847 1.00 0.00 O +ATOM 351 N SER E 26 19.616 12.524 20.097 1.00 0.00 N +ATOM 352 H SER E 26 20.270 12.242 20.799 1.00 0.00 +ATOM 353 CA SER E 26 18.427 13.191 20.572 1.00 0.00 C +ATOM 354 HA SER E 26 17.908 12.695 19.876 1.00 0.00 +ATOM 355 CB SER E 26 17.907 12.929 21.994 1.00 0.00 C +ATOM 356 HB1 SER E 26 17.058 12.401 21.954 1.00 0.00 +ATOM 357 HB2 SER E 26 17.738 13.798 22.459 1.00 0.00 +ATOM 358 OG SER E 26 18.646 12.245 22.890 1.00 0.00 O +ATOM 359 HG SER E 26 18.145 12.176 23.753 1.00 0.00 +ATOM 360 C SER E 26 18.383 14.718 20.464 1.00 0.00 C +ATOM 361 O SER E 26 17.240 15.150 20.737 1.00 0.00 O +ATOM 362 N TRP E 27 19.460 15.407 20.116 1.00 0.00 N +ATOM 363 H TRP E 27 20.301 14.902 19.921 1.00 0.00 +ATOM 364 CA TRP E 27 19.487 16.872 20.001 1.00 0.00 C +ATOM 365 HA TRP E 27 18.563 17.254 20.009 1.00 0.00 +ATOM 366 CB TRP E 27 20.213 17.541 21.187 1.00 0.00 C +ATOM 367 HB1 TRP E 27 20.140 18.533 21.087 1.00 0.00 +ATOM 368 HB2 TRP E 27 21.176 17.273 21.164 1.00 0.00 +ATOM 369 CG TRP E 27 19.679 17.185 22.548 1.00 0.00 C +ATOM 370 CD1 TRP E 27 20.234 16.472 23.573 1.00 0.00 C +ATOM 371 HD1 TRP E 27 21.150 16.072 23.551 1.00 0.00 +ATOM 372 NE1 TRP E 27 19.374 16.376 24.633 1.00 0.00 N +ATOM 373 HE1 TRP E 27 19.561 15.905 25.495 1.00 0.00 +ATOM 374 CE2 TRP E 27 18.215 17.033 24.316 1.00 0.00 C +ATOM 375 CZ2 TRP E 27 17.036 17.198 25.043 1.00 0.00 C +ATOM 376 HZ2 TRP E 27 16.922 16.795 25.951 1.00 0.00 +ATOM 377 CH2 TRP E 27 16.026 17.948 24.450 1.00 0.00 C +ATOM 378 HH2 TRP E 27 15.165 18.076 24.942 1.00 0.00 +ATOM 379 CZ3 TRP E 27 16.177 18.528 23.189 1.00 0.00 C +ATOM 380 HZ3 TRP E 27 15.443 19.096 22.816 1.00 0.00 +ATOM 381 CE3 TRP E 27 17.341 18.325 22.442 1.00 0.00 C +ATOM 382 HE3 TRP E 27 17.428 18.687 21.514 1.00 0.00 +ATOM 383 CD2 TRP E 27 18.389 17.594 23.039 1.00 0.00 C +ATOM 384 C TRP E 27 20.257 17.060 18.688 1.00 0.00 C +ATOM 385 O TRP E 27 21.389 17.543 18.677 1.00 0.00 O +ATOM 386 N PRO E 28 19.599 16.736 17.588 1.00 0.00 N +ATOM 387 CD PRO E 28 18.232 16.140 17.542 1.00 0.00 C +ATOM 388 HD1 PRO E 28 17.622 16.564 18.212 1.00 0.00 +ATOM 389 HD2 PRO E 28 18.256 15.152 17.691 1.00 0.00 +ATOM 390 CG PRO E 28 17.861 16.504 16.103 1.00 0.00 C +ATOM 391 HG1 PRO E 28 17.691 17.484 16.002 1.00 0.00 +ATOM 392 HG2 PRO E 28 17.062 15.992 15.786 1.00 0.00 +ATOM 393 CB PRO E 28 19.111 16.084 15.363 1.00 0.00 C +ATOM 394 HB1 PRO E 28 19.124 16.447 14.431 1.00 0.00 +ATOM 395 HB2 PRO E 28 19.202 15.089 15.335 1.00 0.00 +ATOM 396 CA PRO E 28 20.185 16.737 16.251 1.00 0.00 C +ATOM 397 HA PRO E 28 21.047 16.236 16.322 1.00 0.00 +ATOM 398 C PRO E 28 20.778 18.011 15.714 1.00 0.00 C +ATOM 399 O PRO E 28 21.679 18.037 14.845 1.00 0.00 O +ATOM 400 N TRP E 29 20.248 19.083 16.262 1.00 0.00 N +ATOM 401 H TRP E 29 19.530 18.943 16.944 1.00 0.00 +ATOM 402 CA TRP E 29 20.625 20.466 15.954 1.00 0.00 C +ATOM 403 HA TRP E 29 20.883 20.514 14.989 1.00 0.00 +ATOM 404 CB TRP E 29 19.390 21.307 16.223 1.00 0.00 C +ATOM 405 HB1 TRP E 29 18.631 20.962 15.671 1.00 0.00 +ATOM 406 HB2 TRP E 29 19.579 22.257 15.974 1.00 0.00 +ATOM 407 CG TRP E 29 18.963 21.291 17.626 1.00 0.00 C +ATOM 408 CD1 TRP E 29 19.537 21.934 18.715 1.00 0.00 C +ATOM 409 HD1 TRP E 29 20.367 22.490 18.675 1.00 0.00 +ATOM 410 NE1 TRP E 29 18.806 21.700 19.857 1.00 0.00 N +ATOM 411 HE1 TRP E 29 19.025 22.036 20.773 1.00 0.00 +ATOM 412 CE2 TRP E 29 17.728 20.929 19.522 1.00 0.00 C +ATOM 413 CZ2 TRP E 29 16.710 20.446 20.330 1.00 0.00 C +ATOM 414 HZ2 TRP E 29 16.686 20.644 21.310 1.00 0.00 +ATOM 415 CH2 TRP E 29 15.725 19.677 19.726 1.00 0.00 C +ATOM 416 HH2 TRP E 29 14.972 19.317 20.276 1.00 0.00 +ATOM 417 CZ3 TRP E 29 15.774 19.402 18.369 1.00 0.00 C +ATOM 418 HZ3 TRP E 29 15.048 18.847 17.963 1.00 0.00 +ATOM 419 CE3 TRP E 29 16.800 19.872 17.548 1.00 0.00 C +ATOM 420 HE3 TRP E 29 16.821 19.665 16.570 1.00 0.00 +ATOM 421 CD2 TRP E 29 17.790 20.639 18.146 1.00 0.00 C +ATOM 422 C TRP E 29 21.873 20.940 16.741 1.00 0.00 C +ATOM 423 O TRP E 29 22.350 22.052 16.433 1.00 0.00 O +ATOM 424 N GLN E 30 22.361 20.100 17.646 1.00 0.00 N +ATOM 425 H GLN E 30 21.885 19.225 17.737 1.00 0.00 +ATOM 426 CA GLN E 30 23.491 20.298 18.509 1.00 0.00 C +ATOM 427 HA GLN E 30 23.263 21.221 18.820 1.00 0.00 +ATOM 428 CB GLN E 30 23.659 19.392 19.745 1.00 0.00 C +ATOM 429 HB1 GLN E 30 23.744 18.453 19.412 1.00 0.00 +ATOM 430 HB2 GLN E 30 22.825 19.479 20.289 1.00 0.00 +ATOM 431 CG GLN E 30 24.850 19.650 20.692 1.00 0.00 C +ATOM 432 HG1 GLN E 30 25.684 19.610 20.142 1.00 0.00 +ATOM 433 HG2 GLN E 30 24.860 18.913 21.368 1.00 0.00 +ATOM 434 CD GLN E 30 24.935 20.926 21.474 1.00 0.00 C +ATOM 435 OE1 GLN E 30 24.155 21.414 22.285 1.00 0.00 O +ATOM 436 NE2 GLN E 30 25.932 21.758 21.312 1.00 0.00 N +ATOM 437 HE21 GLN E 30 26.657 21.548 20.656 1.00 0.00 +ATOM 438 HE22 GLN E 30 25.969 22.604 21.844 1.00 0.00 +ATOM 439 C GLN E 30 24.772 20.114 17.702 1.00 0.00 C +ATOM 440 O GLN E 30 24.869 18.982 17.228 1.00 0.00 O +ATOM 441 N VAL E 31 25.607 21.107 17.671 1.00 0.00 N +ATOM 442 H VAL E 31 25.388 21.959 18.147 1.00 0.00 +ATOM 443 CA VAL E 31 26.866 20.981 16.941 1.00 0.00 C +ATOM 444 HA VAL E 31 26.839 20.011 16.699 1.00 0.00 +ATOM 445 CB VAL E 31 27.088 21.699 15.591 1.00 0.00 C +ATOM 446 HB VAL E 31 27.992 21.358 15.333 1.00 0.00 +ATOM 447 CG1 VAL E 31 26.204 21.344 14.434 1.00 0.00 C +ATOM 448 HG11 VAL E 31 26.466 21.886 13.636 1.00 0.00 +ATOM 449 HG12 VAL E 31 26.305 20.372 14.224 1.00 0.00 +ATOM 450 HG13 VAL E 31 25.252 21.537 14.671 1.00 0.00 +ATOM 451 CG2 VAL E 31 27.050 23.204 15.724 1.00 0.00 C +ATOM 452 HG21 VAL E 31 27.198 23.622 14.828 1.00 0.00 +ATOM 453 HG22 VAL E 31 26.158 23.485 16.079 1.00 0.00 +ATOM 454 HG23 VAL E 31 27.768 23.501 16.353 1.00 0.00 +ATOM 455 C VAL E 31 27.942 21.537 17.910 1.00 0.00 C +ATOM 456 O VAL E 31 27.690 22.358 18.827 1.00 0.00 O +ATOM 457 N SER E 32 29.089 21.047 17.513 1.00 0.00 N +ATOM 458 H SER E 32 29.090 20.439 16.719 1.00 0.00 +ATOM 459 CA SER E 32 30.359 21.333 18.155 1.00 0.00 C +ATOM 460 HA SER E 32 30.095 21.822 18.986 1.00 0.00 +ATOM 461 CB SER E 32 31.128 20.027 18.422 1.00 0.00 C +ATOM 462 HB1 SER E 32 31.366 19.556 17.573 1.00 0.00 +ATOM 463 HB2 SER E 32 30.613 19.407 19.014 1.00 0.00 +ATOM 464 OG SER E 32 32.324 20.398 19.085 1.00 0.00 O +ATOM 465 HG SER E 32 32.863 19.579 19.282 1.00 0.00 +ATOM 466 C SER E 32 31.257 22.188 17.278 1.00 0.00 C +ATOM 467 O SER E 32 31.458 21.684 16.195 1.00 0.00 O +ATOM 468 N LEU E 33 31.754 23.300 17.714 1.00 0.00 N +ATOM 469 H LEU E 33 31.439 23.593 18.617 1.00 0.00 +ATOM 470 CA LEU E 33 32.729 24.196 17.049 1.00 0.00 C +ATOM 471 HA LEU E 33 32.571 24.173 16.062 1.00 0.00 +ATOM 472 CB LEU E 33 32.541 25.646 17.392 1.00 0.00 C +ATOM 473 HB1 LEU E 33 33.173 26.187 16.837 1.00 0.00 +ATOM 474 HB2 LEU E 33 32.756 25.772 18.360 1.00 0.00 +ATOM 475 CG LEU E 33 31.087 26.099 17.118 1.00 0.00 C +ATOM 476 HG LEU E 33 30.441 26.126 17.881 1.00 0.00 +ATOM 477 CD1 LEU E 33 31.293 27.480 16.552 1.00 0.00 C +ATOM 478 HD11 LEU E 33 30.406 27.885 16.331 1.00 0.00 +ATOM 479 HD12 LEU E 33 31.761 28.050 17.227 1.00 0.00 +ATOM 480 HD13 LEU E 33 31.849 27.421 15.723 1.00 0.00 +ATOM 481 CD2 LEU E 33 30.538 25.125 16.099 1.00 0.00 C +ATOM 482 HD21 LEU E 33 29.593 25.369 15.880 1.00 0.00 +ATOM 483 HD22 LEU E 33 31.093 25.164 15.268 1.00 0.00 +ATOM 484 HD23 LEU E 33 30.565 24.199 16.475 1.00 0.00 +ATOM 485 C LEU E 33 34.123 23.676 17.483 1.00 0.00 C +ATOM 486 O LEU E 33 34.377 23.331 18.641 1.00 0.00 O +ATOM 487 N GLN E 34 34.951 23.526 16.467 1.00 0.00 N +ATOM 488 H GLN E 34 34.671 23.829 15.556 1.00 0.00 +ATOM 489 CA GLN E 34 36.266 22.926 16.649 1.00 0.00 C +ATOM 490 HA GLN E 34 36.501 23.068 17.611 1.00 0.00 +ATOM 491 CB GLN E 34 36.233 21.407 16.306 1.00 0.00 C +ATOM 492 HB1 GLN E 34 37.130 21.005 16.489 1.00 0.00 +ATOM 493 HB2 GLN E 34 36.005 21.289 15.339 1.00 0.00 +ATOM 494 CG GLN E 34 35.220 20.650 17.110 1.00 0.00 C +ATOM 495 HG1 GLN E 34 34.324 20.954 16.785 1.00 0.00 +ATOM 496 HG2 GLN E 34 35.346 20.939 18.059 1.00 0.00 +ATOM 497 CD GLN E 34 35.147 19.168 17.151 1.00 0.00 C +ATOM 498 OE1 GLN E 34 34.241 18.597 17.732 1.00 0.00 O +ATOM 499 NE2 GLN E 34 36.082 18.466 16.506 1.00 0.00 N +ATOM 500 HE21 GLN E 34 36.810 18.940 16.010 1.00 0.00 +ATOM 501 HE22 GLN E 34 36.054 17.466 16.519 1.00 0.00 +ATOM 502 C GLN E 34 37.264 23.633 15.741 1.00 0.00 C +ATOM 503 O GLN E 34 36.860 24.282 14.783 1.00 0.00 O +ATOM 504 N ASP E 35 38.498 23.518 16.107 1.00 0.00 N +ATOM 505 H ASP E 35 38.593 22.995 16.954 1.00 0.00 +ATOM 506 CA ASP E 35 39.767 23.956 15.597 1.00 0.00 C +ATOM 507 HA ASP E 35 39.760 24.955 15.563 1.00 0.00 +ATOM 508 CB ASP E 35 40.783 23.097 16.449 1.00 0.00 C +ATOM 509 HB1 ASP E 35 41.351 22.558 15.827 1.00 0.00 +ATOM 510 HB2 ASP E 35 40.266 22.483 17.045 1.00 0.00 +ATOM 511 CG ASP E 35 41.729 23.840 17.337 1.00 0.00 C +ATOM 512 OD1 ASP E 35 41.527 25.087 17.321 1.00 0.00 O +ATOM 513 OD2 ASP E 35 42.558 23.148 17.971 1.00 0.00 O +ATOM 514 C ASP E 35 40.035 23.152 14.306 1.00 0.00 C +ATOM 515 O ASP E 35 39.186 22.240 14.194 1.00 0.00 O +ATOM 516 N LYS E 36 41.160 23.439 13.686 1.00 0.00 N +ATOM 517 H LYS E 36 41.758 24.189 13.968 1.00 0.00 +ATOM 518 CA LYS E 36 41.473 22.542 12.514 1.00 0.00 C +ATOM 519 HA LYS E 36 40.710 22.444 11.875 1.00 0.00 +ATOM 520 CB LYS E 36 42.498 23.089 11.679 1.00 0.00 C +ATOM 521 HB1 LYS E 36 42.261 24.048 11.522 1.00 0.00 +ATOM 522 HB2 LYS E 36 42.461 22.591 10.813 1.00 0.00 +ATOM 523 CG LYS E 36 43.902 23.000 12.257 1.00 0.00 C +ATOM 524 HG1 LYS E 36 44.125 22.037 12.411 1.00 0.00 +ATOM 525 HG2 LYS E 36 43.921 23.490 13.129 1.00 0.00 +ATOM 526 CD LYS E 36 44.952 23.603 11.334 1.00 0.00 C +ATOM 527 HD1 LYS E 36 45.775 23.793 11.870 1.00 0.00 +ATOM 528 HD2 LYS E 36 44.593 24.458 10.960 1.00 0.00 +ATOM 529 CE LYS E 36 45.324 22.680 10.175 1.00 0.00 C +ATOM 530 HE1 LYS E 36 45.144 23.143 9.307 1.00 0.00 +ATOM 531 HE2 LYS E 36 44.779 21.843 10.226 1.00 0.00 +ATOM 532 NZ LYS E 36 46.740 22.294 10.191 1.00 0.00 N +ATOM 533 HZ1 LYS E 36 46.930 21.693 9.415 1.00 0.00 +ATOM 534 HZ2 LYS E 36 47.310 23.113 10.125 1.00 0.00 +ATOM 535 HZ3 LYS E 36 46.945 21.813 11.044 1.00 0.00 +ATOM 536 C LYS E 36 42.004 21.257 13.217 1.00 0.00 C +ATOM 537 O LYS E 36 41.917 20.118 12.719 1.00 0.00 O +ATOM 538 N THR E 37 42.463 21.532 14.447 1.00 0.00 N +ATOM 539 H THR E 37 42.415 22.485 14.746 1.00 0.00 +ATOM 540 CA THR E 37 43.026 20.569 15.391 1.00 0.00 C +ATOM 541 HA THR E 37 43.675 20.057 14.828 1.00 0.00 +ATOM 542 CB THR E 37 43.555 21.422 16.608 1.00 0.00 C +ATOM 543 HB THR E 37 42.868 21.910 17.146 1.00 0.00 +ATOM 544 CG2 THR E 37 44.152 20.667 17.794 1.00 0.00 C +ATOM 545 HG21 THR E 37 44.447 21.321 18.491 1.00 0.00 +ATOM 546 HG22 THR E 37 43.462 20.055 18.181 1.00 0.00 +ATOM 547 HG23 THR E 37 44.938 20.131 17.486 1.00 0.00 +ATOM 548 OG1 THR E 37 44.452 22.345 15.884 1.00 0.00 O +ATOM 549 HG1 THR E 37 44.880 22.972 16.534 1.00 0.00 +ATOM 550 C THR E 37 42.100 19.510 15.951 1.00 0.00 C +ATOM 551 O THR E 37 42.508 18.470 16.484 1.00 0.00 O +ATOM 552 N GLY E 38 40.819 19.827 15.829 1.00 0.00 N +ATOM 553 H GLY E 38 40.558 20.687 15.390 1.00 0.00 +ATOM 554 CA GLY E 38 39.770 18.910 16.341 1.00 0.00 C +ATOM 555 HA1 GLY E 38 40.049 17.961 16.195 1.00 0.00 +ATOM 556 HA2 GLY E 38 38.908 19.081 15.864 1.00 0.00 +ATOM 557 C GLY E 38 39.630 19.207 17.825 1.00 0.00 C +ATOM 558 O GLY E 38 39.523 18.325 18.689 1.00 0.00 O +ATOM 559 N PHE E 39 39.649 20.478 18.134 1.00 0.00 N +ATOM 560 H PHE E 39 39.749 21.169 17.418 1.00 0.00 +ATOM 561 CA PHE E 39 39.523 20.881 19.538 1.00 0.00 C +ATOM 562 HA PHE E 39 39.462 20.083 20.137 1.00 0.00 +ATOM 563 CB PHE E 39 40.784 21.670 19.892 1.00 0.00 C +ATOM 564 HB1 PHE E 39 40.766 22.558 19.433 1.00 0.00 +ATOM 565 HB2 PHE E 39 41.594 21.160 19.601 1.00 0.00 +ATOM 566 CG PHE E 39 40.865 21.895 21.364 1.00 0.00 C +ATOM 567 CD1 PHE E 39 40.237 23.033 21.908 1.00 0.00 C +ATOM 568 HD1 PHE E 39 39.783 23.687 21.302 1.00 0.00 +ATOM 569 CE1 PHE E 39 40.243 23.257 23.296 1.00 0.00 C +ATOM 570 HE1 PHE E 39 39.778 24.046 23.698 1.00 0.00 +ATOM 571 CZ PHE E 39 40.928 22.328 24.095 1.00 0.00 C +ATOM 572 HZ PHE E 39 40.955 22.469 25.085 1.00 0.00 +ATOM 573 CE2 PHE E 39 41.577 21.206 23.552 1.00 0.00 C +ATOM 574 HE2 PHE E 39 42.076 20.577 24.149 1.00 0.00 +ATOM 575 CD2 PHE E 39 41.523 20.972 22.175 1.00 0.00 C +ATOM 576 HD2 PHE E 39 41.948 20.158 21.779 1.00 0.00 +ATOM 577 C PHE E 39 38.224 21.639 19.729 1.00 0.00 C +ATOM 578 O PHE E 39 38.138 22.721 19.127 1.00 0.00 O +ATOM 579 N HID E 40 37.341 21.058 20.524 1.00 0.00 N +ATOM 580 H HID E 40 37.554 20.165 20.921 1.00 0.00 +ATOM 581 CA HID E 40 36.041 21.700 20.840 1.00 0.00 C +ATOM 582 HA HID E 40 35.622 22.008 19.986 1.00 0.00 +ATOM 583 CB HID E 40 35.170 20.634 21.544 1.00 0.00 C +ATOM 584 HB1 HID E 40 35.648 20.297 22.355 1.00 0.00 +ATOM 585 HB2 HID E 40 35.003 19.874 20.916 1.00 0.00 +ATOM 586 CG HID E 40 33.842 21.177 21.980 1.00 0.00 C +ATOM 587 ND1 HID E 40 32.678 21.030 21.268 1.00 0.00 N +ATOM 588 HD1 HID E 40 32.580 20.527 20.409 1.00 0.00 +ATOM 589 CE1 HID E 40 31.719 21.656 21.898 1.00 0.00 C +ATOM 590 HE1 HID E 40 30.768 21.719 21.594 1.00 0.00 +ATOM 591 NE2 HID E 40 32.207 22.190 22.997 1.00 0.00 N +ATOM 592 CD2 HID E 40 33.551 21.872 23.101 1.00 0.00 C +ATOM 593 HD2 HID E 40 34.174 22.107 23.847 1.00 0.00 +ATOM 594 C HID E 40 36.229 22.955 21.709 1.00 0.00 C +ATOM 595 O HID E 40 36.837 22.881 22.787 1.00 0.00 O +ATOM 596 N PHE E 41 35.792 24.146 21.279 1.00 0.00 N +ATOM 597 H PHE E 41 35.343 24.190 20.387 1.00 0.00 +ATOM 598 CA PHE E 41 35.933 25.366 22.030 1.00 0.00 C +ATOM 599 HA PHE E 41 36.302 25.106 22.922 1.00 0.00 +ATOM 600 CB PHE E 41 36.938 26.286 21.326 1.00 0.00 C +ATOM 601 HB1 PHE E 41 37.798 25.792 21.199 1.00 0.00 +ATOM 602 HB2 PHE E 41 37.098 27.091 21.897 1.00 0.00 +ATOM 603 CG PHE E 41 36.488 26.762 19.989 1.00 0.00 C +ATOM 604 CD1 PHE E 41 35.490 27.736 19.897 1.00 0.00 C +ATOM 605 HD1 PHE E 41 35.095 28.111 20.736 1.00 0.00 +ATOM 606 CE1 PHE E 41 35.031 28.198 18.662 1.00 0.00 C +ATOM 607 HE1 PHE E 41 34.305 28.885 18.630 1.00 0.00 +ATOM 608 CZ PHE E 41 35.575 27.710 17.466 1.00 0.00 C +ATOM 609 HZ PHE E 41 35.264 28.043 16.576 1.00 0.00 +ATOM 610 CE2 PHE E 41 36.578 26.730 17.576 1.00 0.00 C +ATOM 611 HE2 PHE E 41 36.979 26.359 16.739 1.00 0.00 +ATOM 612 CD2 PHE E 41 37.040 26.250 18.815 1.00 0.00 C +ATOM 613 HD2 PHE E 41 37.754 25.551 18.853 1.00 0.00 +ATOM 614 C PHE E 41 34.579 26.012 22.299 1.00 0.00 C +ATOM 615 O PHE E 41 34.374 27.002 23.030 1.00 0.00 O +ATOM 616 N CYS E 42 33.589 25.460 21.605 1.00 0.00 N +ATOM 617 H CYS E 42 33.788 24.686 21.004 1.00 0.00 +ATOM 618 CA CYS E 42 32.177 25.969 21.700 1.00 0.00 C +ATOM 619 HA CYS E 42 31.935 25.962 22.670 1.00 0.00 +ATOM 620 CB CYS E 42 32.117 27.398 21.211 1.00 0.00 C +ATOM 621 HB1 CYS E 42 31.133 27.492 21.061 1.00 0.00 +ATOM 622 HB2 CYS E 42 32.581 27.303 20.330 1.00 0.00 +ATOM 623 SG CYS E 42 32.715 28.828 22.026 1.00 0.00 S +ATOM 624 HG CYS E 42 32.535 29.633 21.461 1.00 0.00 +ATOM 625 C CYS E 42 31.133 25.058 21.049 1.00 0.00 C +ATOM 626 O CYS E 42 31.371 24.020 20.408 1.00 0.00 O +ATOM 627 N GLY E 43 29.859 25.305 21.207 1.00 0.00 N +ATOM 628 H GLY E 43 29.605 26.092 21.769 1.00 0.00 +ATOM 629 CA GLY E 43 28.765 24.503 20.614 1.00 0.00 C +ATOM 630 HA1 GLY E 43 28.161 24.147 21.327 1.00 0.00 +ATOM 631 HA2 GLY E 43 29.134 23.743 20.079 1.00 0.00 +ATOM 632 C GLY E 43 28.064 25.567 19.723 1.00 0.00 C +ATOM 633 O GLY E 43 28.436 26.722 19.541 1.00 0.00 O +ATOM 634 N GLY E 44 27.042 25.061 19.095 1.00 0.00 N +ATOM 635 H GLY E 44 26.817 24.098 19.247 1.00 0.00 +ATOM 636 CA GLY E 44 26.207 25.836 18.177 1.00 0.00 C +ATOM 637 HA1 GLY E 44 26.694 25.998 17.319 1.00 0.00 +ATOM 638 HA2 GLY E 44 25.959 26.712 18.590 1.00 0.00 +ATOM 639 C GLY E 44 24.986 24.938 17.975 1.00 0.00 C +ATOM 640 O GLY E 44 24.973 23.786 18.394 1.00 0.00 O +ATOM 641 N SER E 45 24.035 25.535 17.325 1.00 0.00 N +ATOM 642 H SER E 45 24.183 26.480 17.034 1.00 0.00 +ATOM 643 CA SER E 45 22.745 24.896 16.990 1.00 0.00 C +ATOM 644 HA SER E 45 22.744 23.907 17.139 1.00 0.00 +ATOM 645 CB SER E 45 21.667 25.474 17.926 1.00 0.00 C +ATOM 646 HB1 SER E 45 21.150 24.717 18.325 1.00 0.00 +ATOM 647 HB2 SER E 45 21.052 26.051 17.388 1.00 0.00 +ATOM 648 OG SER E 45 22.109 26.294 19.048 1.00 0.00 O +ATOM 649 HG SER E 45 21.313 26.602 19.570 1.00 0.00 +ATOM 650 C SER E 45 22.535 25.194 15.491 1.00 0.00 C +ATOM 651 O SER E 45 22.846 26.314 14.994 1.00 0.00 O +ATOM 652 N LEU E 46 22.049 24.166 14.804 1.00 0.00 N +ATOM 653 H LEU E 46 21.909 23.308 15.298 1.00 0.00 +ATOM 654 CA LEU E 46 21.703 24.188 13.384 1.00 0.00 C +ATOM 655 HA LEU E 46 22.380 24.806 12.984 1.00 0.00 +ATOM 656 CB LEU E 46 21.765 22.804 12.714 1.00 0.00 C +ATOM 657 HB1 LEU E 46 21.201 22.867 11.891 1.00 0.00 +ATOM 658 HB2 LEU E 46 21.346 22.163 13.357 1.00 0.00 +ATOM 659 CG LEU E 46 23.061 22.145 12.270 1.00 0.00 C +ATOM 660 HG LEU E 46 23.746 22.198 12.997 1.00 0.00 +ATOM 661 CD1 LEU E 46 22.787 20.674 11.947 1.00 0.00 C +ATOM 662 HD11 LEU E 46 23.636 20.233 11.654 1.00 0.00 +ATOM 663 HD12 LEU E 46 22.437 20.213 12.762 1.00 0.00 +ATOM 664 HD13 LEU E 46 22.110 20.614 11.214 1.00 0.00 +ATOM 665 CD2 LEU E 46 23.600 22.877 11.054 1.00 0.00 C +ATOM 666 HD21 LEU E 46 24.453 22.448 10.757 1.00 0.00 +ATOM 667 HD22 LEU E 46 22.929 22.832 10.314 1.00 0.00 +ATOM 668 HD23 LEU E 46 23.773 23.833 11.290 1.00 0.00 +ATOM 669 C LEU E 46 20.252 24.641 13.251 1.00 0.00 C +ATOM 670 O LEU E 46 19.419 23.894 13.800 1.00 0.00 O +ATOM 671 N ILE E 47 20.036 25.733 12.491 1.00 0.00 N +ATOM 672 H ILE E 47 20.829 26.206 12.107 1.00 0.00 +ATOM 673 CA ILE E 47 18.696 26.268 12.195 1.00 0.00 C +ATOM 674 HA ILE E 47 18.201 25.733 12.880 1.00 0.00 +ATOM 675 CB ILE E 47 18.555 27.801 12.451 1.00 0.00 C +ATOM 676 HB ILE E 47 17.755 28.034 11.898 1.00 0.00 +ATOM 677 CG2 ILE E 47 18.265 28.195 13.917 1.00 0.00 C +ATOM 678 HG21 ILE E 47 18.191 29.190 13.986 1.00 0.00 +ATOM 679 HG22 ILE E 47 17.406 27.776 14.211 1.00 0.00 +ATOM 680 HG23 ILE E 47 19.010 27.875 14.502 1.00 0.00 +ATOM 681 CG1 ILE E 47 19.801 28.621 12.000 1.00 0.00 C +ATOM 682 HG11 ILE E 47 20.198 28.236 11.167 1.00 0.00 +ATOM 683 HG12 ILE E 47 20.494 28.642 12.721 1.00 0.00 +ATOM 684 CD ILE E 47 19.207 30.056 11.738 1.00 0.00 C +ATOM 685 HD1 ILE E 47 19.938 30.670 11.439 1.00 0.00 +ATOM 686 HD2 ILE E 47 18.505 30.002 11.027 1.00 0.00 +ATOM 687 HD3 ILE E 47 18.801 30.408 12.581 1.00 0.00 +ATOM 688 C ILE E 47 18.111 25.933 10.794 1.00 0.00 C +ATOM 689 O ILE E 47 16.879 26.090 10.601 1.00 0.00 O +ATOM 690 N ASN E 48 18.900 25.481 9.860 1.00 0.00 N +ATOM 691 H ASN E 48 19.842 25.404 10.187 1.00 0.00 +ATOM 692 CA ASN E 48 18.788 25.065 8.496 1.00 0.00 C +ATOM 693 HA ASN E 48 17.800 24.914 8.477 1.00 0.00 +ATOM 694 CB ASN E 48 19.314 26.001 7.432 1.00 0.00 C +ATOM 695 HB1 ASN E 48 19.082 25.609 6.542 1.00 0.00 +ATOM 696 HB2 ASN E 48 20.308 26.042 7.529 1.00 0.00 +ATOM 697 CG ASN E 48 18.834 27.401 7.414 1.00 0.00 C +ATOM 698 OD1 ASN E 48 19.613 28.336 7.582 1.00 0.00 O +ATOM 699 ND2 ASN E 48 17.531 27.486 7.214 1.00 0.00 N +ATOM 700 HD21 ASN E 48 16.988 26.655 7.095 1.00 0.00 +ATOM 701 HD22 ASN E 48 17.088 28.382 7.181 1.00 0.00 +ATOM 702 C ASN E 48 19.876 23.976 8.229 1.00 0.00 C +ATOM 703 O ASN E 48 20.644 23.661 9.139 1.00 0.00 O +ATOM 704 N GLU E 49 19.895 23.629 6.939 1.00 0.00 N +ATOM 705 H GLU E 49 19.246 24.019 6.285 1.00 0.00 +ATOM 706 CA GLU E 49 20.891 22.667 6.527 1.00 0.00 C +ATOM 707 HA GLU E 49 20.962 22.056 7.315 1.00 0.00 +ATOM 708 CB GLU E 49 20.543 21.796 5.344 1.00 0.00 C +ATOM 709 HB1 GLU E 49 21.239 21.079 5.312 1.00 0.00 +ATOM 710 HB2 GLU E 49 20.626 22.378 4.535 1.00 0.00 +ATOM 711 CG GLU E 49 19.169 21.102 5.268 1.00 0.00 C +ATOM 712 HG1 GLU E 49 19.069 20.488 6.051 1.00 0.00 +ATOM 713 HG2 GLU E 49 19.116 20.573 4.421 1.00 0.00 +ATOM 714 CD GLU E 49 18.020 22.090 5.286 1.00 0.00 C +ATOM 715 OE1 GLU E 49 18.349 23.160 4.695 1.00 0.00 O +ATOM 716 OE2 GLU E 49 16.927 21.907 5.820 1.00 0.00 O +ATOM 717 C GLU E 49 22.130 23.474 6.139 1.00 0.00 C +ATOM 718 O GLU E 49 23.111 22.791 5.818 1.00 0.00 O +ATOM 719 N ASN E 50 22.096 24.774 6.194 1.00 0.00 N +ATOM 720 H ASN E 50 21.245 25.197 6.506 1.00 0.00 +ATOM 721 CA ASN E 50 23.201 25.672 5.837 1.00 0.00 C +ATOM 722 HA ASN E 50 23.824 24.925 5.605 1.00 0.00 +ATOM 723 CB ASN E 50 22.700 26.782 4.825 1.00 0.00 C +ATOM 724 HB1 ASN E 50 23.492 27.264 4.449 1.00 0.00 +ATOM 725 HB2 ASN E 50 22.116 27.431 5.313 1.00 0.00 +ATOM 726 CG ASN E 50 21.896 26.247 3.649 1.00 0.00 C +ATOM 727 OD1 ASN E 50 22.494 25.449 2.902 1.00 0.00 O +ATOM 728 ND2 ASN E 50 20.609 26.677 3.586 1.00 0.00 N +ATOM 729 HD21 ASN E 50 20.255 27.300 4.283 1.00 0.00 +ATOM 730 HD22 ASN E 50 20.015 26.370 2.842 1.00 0.00 +ATOM 731 C ASN E 50 23.817 26.647 6.861 1.00 0.00 C +ATOM 732 O ASN E 50 24.954 27.147 6.682 1.00 0.00 O +ATOM 733 N TRP E 51 22.965 27.003 7.811 1.00 0.00 N +ATOM 734 H TRP E 51 22.040 26.624 7.837 1.00 0.00 +ATOM 735 CA TRP E 51 23.412 27.971 8.828 1.00 0.00 C +ATOM 736 HA TRP E 51 24.338 28.215 8.541 1.00 0.00 +ATOM 737 CB TRP E 51 22.613 29.230 8.853 1.00 0.00 C +ATOM 738 HB1 TRP E 51 23.023 29.821 9.548 1.00 0.00 +ATOM 739 HB2 TRP E 51 21.686 28.981 9.132 1.00 0.00 +ATOM 740 CG TRP E 51 22.483 30.047 7.619 1.00 0.00 C +ATOM 741 CD1 TRP E 51 21.712 29.763 6.477 1.00 0.00 C +ATOM 742 HD1 TRP E 51 21.153 28.944 6.346 1.00 0.00 +ATOM 743 NE1 TRP E 51 21.847 30.789 5.567 1.00 0.00 N +ATOM 744 HE1 TRP E 51 21.396 30.833 4.676 1.00 0.00 +ATOM 745 CE2 TRP E 51 22.702 31.749 6.076 1.00 0.00 C +ATOM 746 CZ2 TRP E 51 23.119 32.954 5.563 1.00 0.00 C +ATOM 747 HZ2 TRP E 51 22.789 33.263 4.671 1.00 0.00 +ATOM 748 CH2 TRP E 51 23.995 33.732 6.286 1.00 0.00 C +ATOM 749 HH2 TRP E 51 24.307 34.607 5.916 1.00 0.00 +ATOM 750 CZ3 TRP E 51 24.447 33.303 7.530 1.00 0.00 C +ATOM 751 HZ3 TRP E 51 25.088 33.869 8.048 1.00 0.00 +ATOM 752 CE3 TRP E 51 24.015 32.097 8.055 1.00 0.00 C +ATOM 753 HE3 TRP E 51 24.344 31.796 8.950 1.00 0.00 +ATOM 754 CD2 TRP E 51 23.133 31.310 7.348 1.00 0.00 C +ATOM 755 C TRP E 51 23.347 27.334 10.227 1.00 0.00 C +ATOM 756 O TRP E 51 22.587 26.430 10.586 1.00 0.00 O +ATOM 757 N VAL E 52 24.265 27.933 10.974 1.00 0.00 N +ATOM 758 H VAL E 52 24.830 28.648 10.562 1.00 0.00 +ATOM 759 CA VAL E 52 24.478 27.589 12.365 1.00 0.00 C +ATOM 760 HA VAL E 52 23.752 26.934 12.577 1.00 0.00 +ATOM 761 CB VAL E 52 25.780 26.858 12.685 1.00 0.00 C +ATOM 762 HB VAL E 52 26.523 27.401 12.293 1.00 0.00 +ATOM 763 CG1 VAL E 52 25.935 26.753 14.231 1.00 0.00 C +ATOM 764 HG11 VAL E 52 26.786 26.275 14.449 1.00 0.00 +ATOM 765 HG12 VAL E 52 25.957 27.671 14.627 1.00 0.00 +ATOM 766 HG13 VAL E 52 25.161 26.245 14.610 1.00 0.00 +ATOM 767 CG2 VAL E 52 26.038 25.582 11.928 1.00 0.00 C +ATOM 768 HG21 VAL E 52 26.913 25.194 12.218 1.00 0.00 +ATOM 769 HG22 VAL E 52 25.305 24.929 12.116 1.00 0.00 +ATOM 770 HG23 VAL E 52 26.068 25.776 10.948 1.00 0.00 +ATOM 771 C VAL E 52 24.474 28.955 13.119 1.00 0.00 C +ATOM 772 O VAL E 52 25.049 29.913 12.606 1.00 0.00 O +ATOM 773 N VAL E 53 23.782 28.725 14.248 1.00 0.00 N +ATOM 774 H VAL E 53 23.364 27.842 14.462 1.00 0.00 +ATOM 775 CA VAL E 53 23.695 29.918 15.159 1.00 0.00 C +ATOM 776 HA VAL E 53 24.034 30.718 14.664 1.00 0.00 +ATOM 777 CB VAL E 53 22.254 30.262 15.514 1.00 0.00 C +ATOM 778 HB VAL E 53 21.681 30.182 14.698 1.00 0.00 +ATOM 779 CG1 VAL E 53 21.713 29.276 16.517 1.00 0.00 C +ATOM 780 HG11 VAL E 53 20.768 29.513 16.741 1.00 0.00 +ATOM 781 HG12 VAL E 53 21.743 28.355 16.128 1.00 0.00 +ATOM 782 HG13 VAL E 53 22.270 29.306 17.347 1.00 0.00 +ATOM 783 CG2 VAL E 53 22.137 31.701 15.981 1.00 0.00 C +ATOM 784 HG21 VAL E 53 21.184 31.902 16.207 1.00 0.00 +ATOM 785 HG22 VAL E 53 22.708 31.836 16.791 1.00 0.00 +ATOM 786 HG23 VAL E 53 22.443 32.314 15.252 1.00 0.00 +ATOM 787 C VAL E 53 24.582 29.664 16.398 1.00 0.00 C +ATOM 788 O VAL E 53 24.507 28.539 16.904 1.00 0.00 O +ATOM 789 N THR E 54 25.416 30.652 16.778 1.00 0.00 N +ATOM 790 H THR E 54 25.427 31.505 16.257 1.00 0.00 +ATOM 791 CA THR E 54 26.311 30.511 17.938 1.00 0.00 C +ATOM 792 HA THR E 54 25.907 29.906 18.624 1.00 0.00 +ATOM 793 CB THR E 54 27.642 29.827 17.472 1.00 0.00 C +ATOM 794 HB THR E 54 27.410 29.030 16.914 1.00 0.00 +ATOM 795 CG2 THR E 54 28.522 30.650 16.567 1.00 0.00 C +ATOM 796 HG21 THR E 54 29.340 30.125 16.330 1.00 0.00 +ATOM 797 HG22 THR E 54 28.020 30.880 15.733 1.00 0.00 +ATOM 798 HG23 THR E 54 28.790 31.491 17.037 1.00 0.00 +ATOM 799 OG1 THR E 54 28.388 29.334 18.621 1.00 0.00 O +ATOM 800 HG1 THR E 54 29.233 28.901 18.309 1.00 0.00 +ATOM 801 C THR E 54 26.401 31.842 18.670 1.00 0.00 C +ATOM 802 O THR E 54 25.632 32.767 18.409 1.00 0.00 O +ATOM 803 N ALA E 55 27.319 31.852 19.630 1.00 0.00 N +ATOM 804 H ALA E 55 27.851 31.014 19.753 1.00 0.00 +ATOM 805 CA ALA E 55 27.626 32.957 20.517 1.00 0.00 C +ATOM 806 HA ALA E 55 26.755 33.439 20.612 1.00 0.00 +ATOM 807 CB ALA E 55 28.033 32.629 21.934 1.00 0.00 C +ATOM 808 HB1 ALA E 55 28.215 33.476 22.433 1.00 0.00 +ATOM 809 HB2 ALA E 55 27.295 32.128 22.385 1.00 0.00 +ATOM 810 HB3 ALA E 55 28.859 32.066 21.922 1.00 0.00 +ATOM 811 C ALA E 55 28.804 33.682 19.848 1.00 0.00 C +ATOM 812 O ALA E 55 29.691 32.903 19.400 1.00 0.00 O +ATOM 813 N ALA E 56 28.715 35.013 19.863 1.00 0.00 N +ATOM 814 H ALA E 56 27.938 35.440 20.326 1.00 0.00 +ATOM 815 CA ALA E 56 29.719 35.873 19.222 1.00 0.00 C +ATOM 816 HA ALA E 56 29.958 35.317 18.426 1.00 0.00 +ATOM 817 CB ALA E 56 29.070 37.257 18.943 1.00 0.00 C +ATOM 818 HB1 ALA E 56 29.740 37.857 18.506 1.00 0.00 +ATOM 819 HB2 ALA E 56 28.282 37.140 18.338 1.00 0.00 +ATOM 820 HB3 ALA E 56 28.770 37.664 19.806 1.00 0.00 +ATOM 821 C ALA E 56 31.058 36.079 19.905 1.00 0.00 C +ATOM 822 O ALA E 56 32.055 36.587 19.361 1.00 0.00 O +ATOM 823 N HID E 57 31.075 35.698 21.174 1.00 0.00 N +ATOM 824 H HID E 57 30.240 35.294 21.549 1.00 0.00 +ATOM 825 CA HID E 57 32.219 35.825 22.059 1.00 0.00 C +ATOM 826 HA HID E 57 32.756 36.622 21.783 1.00 0.00 +ATOM 827 CB HID E 57 31.679 35.989 23.527 1.00 0.00 C +ATOM 828 HB1 HID E 57 30.876 36.584 23.522 1.00 0.00 +ATOM 829 HB2 HID E 57 32.391 36.394 24.101 1.00 0.00 +ATOM 830 CG HID E 57 31.273 34.693 24.164 1.00 0.00 C +ATOM 831 ND1 HID E 57 29.986 34.427 24.617 1.00 0.00 N +ATOM 832 HD1 HID E 57 29.229 35.081 24.611 1.00 0.00 +ATOM 833 CE1 HID E 57 29.912 33.212 25.046 1.00 0.00 C +ATOM 834 HE1 HID E 57 29.098 32.770 25.422 1.00 0.00 +ATOM 835 NE2 HID E 57 31.086 32.663 24.903 1.00 0.00 N +ATOM 836 CD2 HID E 57 31.970 33.553 24.352 1.00 0.00 C +ATOM 837 HD2 HID E 57 32.933 33.391 24.134 1.00 0.00 +ATOM 838 C HID E 57 33.104 34.603 21.887 1.00 0.00 C +ATOM 839 O HID E 57 34.202 34.433 22.439 1.00 0.00 O +ATOM 840 N CYS E 58 32.550 33.691 21.063 1.00 0.00 N +ATOM 841 H CYS E 58 31.668 33.856 20.622 1.00 0.00 +ATOM 842 CA CYS E 58 33.315 32.413 20.833 1.00 0.00 C +ATOM 843 HA CYS E 58 33.731 32.131 21.697 1.00 0.00 +ATOM 844 CB CYS E 58 32.364 31.317 20.465 1.00 0.00 C +ATOM 845 HB1 CYS E 58 32.968 30.813 19.848 1.00 0.00 +ATOM 846 HB2 CYS E 58 31.723 31.866 19.929 1.00 0.00 +ATOM 847 SG CYS E 58 31.455 30.171 21.396 1.00 0.00 S +ATOM 848 HG CYS E 58 30.923 29.589 20.781 1.00 0.00 +ATOM 849 C CYS E 58 34.503 32.589 19.875 1.00 0.00 C +ATOM 850 O CYS E 58 35.528 31.868 19.880 1.00 0.00 O +ATOM 851 N GLY E 59 34.353 33.570 18.974 1.00 0.00 N +ATOM 852 H GLY E 59 33.504 34.096 19.021 1.00 0.00 +ATOM 853 CA GLY E 59 35.297 33.948 17.937 1.00 0.00 C +ATOM 854 HA1 GLY E 59 36.172 34.130 18.386 1.00 0.00 +ATOM 855 HA2 GLY E 59 34.955 34.790 17.519 1.00 0.00 +ATOM 856 C GLY E 59 35.491 32.886 16.857 1.00 0.00 C +ATOM 857 O GLY E 59 36.671 32.512 16.598 1.00 0.00 O +ATOM 858 N VAL E 60 34.424 32.409 16.236 1.00 0.00 N +ATOM 859 H VAL E 60 33.504 32.732 16.458 1.00 0.00 +ATOM 860 CA VAL E 60 34.652 31.367 15.190 1.00 0.00 C +ATOM 861 HA VAL E 60 35.340 30.731 15.539 1.00 0.00 +ATOM 862 CB VAL E 60 33.367 30.557 14.926 1.00 0.00 C +ATOM 863 HB VAL E 60 32.705 31.218 14.572 1.00 0.00 +ATOM 864 CG1 VAL E 60 33.596 29.478 13.876 1.00 0.00 C +ATOM 865 HG11 VAL E 60 32.747 28.972 13.728 1.00 0.00 +ATOM 866 HG12 VAL E 60 33.885 29.903 13.018 1.00 0.00 +ATOM 867 HG13 VAL E 60 34.307 28.850 14.193 1.00 0.00 +ATOM 868 CG2 VAL E 60 32.730 29.951 16.181 1.00 0.00 C +ATOM 869 HG21 VAL E 60 31.906 29.445 15.925 1.00 0.00 +ATOM 870 HG22 VAL E 60 33.381 29.330 16.619 1.00 0.00 +ATOM 871 HG23 VAL E 60 32.487 30.683 16.818 1.00 0.00 +ATOM 872 C VAL E 60 35.213 32.014 13.925 1.00 0.00 C +ATOM 873 O VAL E 60 34.779 33.107 13.540 1.00 0.00 O +ATOM 874 N THR E 61 36.185 31.342 13.333 1.00 0.00 N +ATOM 875 H THR E 61 36.485 30.498 13.778 1.00 0.00 +ATOM 876 CA THR E 61 36.866 31.710 12.091 1.00 0.00 C +ATOM 877 HA THR E 61 36.507 32.632 11.943 1.00 0.00 +ATOM 878 CB THR E 61 38.430 31.821 12.152 1.00 0.00 C +ATOM 879 HB THR E 61 38.843 31.586 11.272 1.00 0.00 +ATOM 880 CG2 THR E 61 38.923 33.236 12.496 1.00 0.00 C +ATOM 881 HG21 THR E 61 39.923 33.244 12.520 1.00 0.00 +ATOM 882 HG22 THR E 61 38.601 33.879 11.801 1.00 0.00 +ATOM 883 HG23 THR E 61 38.566 33.505 13.390 1.00 0.00 +ATOM 884 OG1 THR E 61 38.921 30.847 13.106 1.00 0.00 O +ATOM 885 HG1 THR E 61 39.918 30.904 13.158 1.00 0.00 +ATOM 886 C THR E 61 36.468 30.722 10.988 1.00 0.00 C +ATOM 887 O THR E 61 36.014 29.573 11.241 1.00 0.00 O +ATOM 888 N THR E 62 36.667 31.157 9.755 1.00 0.00 N +ATOM 889 H THR E 62 37.056 32.067 9.612 1.00 0.00 +ATOM 890 CA THR E 62 36.322 30.317 8.580 1.00 0.00 C +ATOM 891 HA THR E 62 35.378 30.022 8.726 1.00 0.00 +ATOM 892 CB THR E 62 36.437 31.141 7.235 1.00 0.00 C +ATOM 893 HB THR E 62 36.254 30.633 6.393 1.00 0.00 +ATOM 894 CG2 THR E 62 35.408 32.278 7.191 1.00 0.00 C +ATOM 895 HG21 THR E 62 35.503 32.781 6.332 1.00 0.00 +ATOM 896 HG22 THR E 62 34.486 31.896 7.253 1.00 0.00 +ATOM 897 HG23 THR E 62 35.564 32.899 7.959 1.00 0.00 +ATOM 898 OG1 THR E 62 37.851 31.575 7.173 1.00 0.00 O +ATOM 899 HG1 THR E 62 38.000 32.107 6.340 1.00 0.00 +ATOM 900 C THR E 62 37.124 29.047 8.555 1.00 0.00 C +ATOM 901 O THR E 62 36.797 28.007 7.982 1.00 0.00 O +ATOM 902 N SER E 63 38.205 29.087 9.252 1.00 0.00 N +ATOM 903 H SER E 63 38.386 29.969 9.688 1.00 0.00 +ATOM 904 CA SER E 63 39.212 28.064 9.514 1.00 0.00 C +ATOM 905 HA SER E 63 39.405 27.601 8.649 1.00 0.00 +ATOM 906 CB SER E 63 40.375 28.842 10.121 1.00 0.00 C +ATOM 907 HB1 SER E 63 40.386 28.763 11.118 1.00 0.00 +ATOM 908 HB2 SER E 63 40.342 29.808 9.864 1.00 0.00 +ATOM 909 OG SER E 63 41.570 28.319 9.643 1.00 0.00 O +ATOM 910 HG SER E 63 42.337 28.825 10.038 1.00 0.00 +ATOM 911 C SER E 63 38.762 26.967 10.485 1.00 0.00 C +ATOM 912 O SER E 63 39.274 25.841 10.613 1.00 0.00 O +ATOM 913 N ASP E 64 37.737 27.347 11.238 1.00 0.00 N +ATOM 914 H ASP E 64 37.358 28.266 11.130 1.00 0.00 +ATOM 915 CA ASP E 64 37.147 26.422 12.238 1.00 0.00 C +ATOM 916 HA ASP E 64 37.813 25.823 12.683 1.00 0.00 +ATOM 917 CB ASP E 64 36.595 27.197 13.415 1.00 0.00 C +ATOM 918 HB1 ASP E 64 36.131 26.551 14.021 1.00 0.00 +ATOM 919 HB2 ASP E 64 35.934 27.861 13.066 1.00 0.00 +ATOM 920 CG ASP E 64 37.640 27.946 14.227 1.00 0.00 C +ATOM 921 OD1 ASP E 64 38.782 27.461 14.312 1.00 0.00 O +ATOM 922 OD2 ASP E 64 37.258 29.004 14.745 1.00 0.00 O +ATOM 923 C ASP E 64 36.168 25.569 11.432 1.00 0.00 C +ATOM 924 O ASP E 64 35.790 25.921 10.302 1.00 0.00 O +ATOM 925 N VAL E 65 35.822 24.483 12.069 1.00 0.00 N +ATOM 926 H VAL E 65 36.213 24.386 12.984 1.00 0.00 +ATOM 927 CA VAL E 65 34.956 23.393 11.651 1.00 0.00 C +ATOM 928 HA VAL E 65 34.667 23.702 10.745 1.00 0.00 +ATOM 929 CB VAL E 65 35.783 22.065 11.767 1.00 0.00 C +ATOM 930 HB VAL E 65 35.892 21.841 12.736 1.00 0.00 +ATOM 931 CG1 VAL E 65 35.007 20.968 11.048 1.00 0.00 C +ATOM 932 HG11 VAL E 65 35.514 20.108 11.107 1.00 0.00 +ATOM 933 HG12 VAL E 65 34.111 20.857 11.478 1.00 0.00 +ATOM 934 HG13 VAL E 65 34.887 21.219 10.087 1.00 0.00 +ATOM 935 CG2 VAL E 65 37.247 22.120 11.364 1.00 0.00 C +ATOM 936 HG21 VAL E 65 37.660 21.217 11.483 1.00 0.00 +ATOM 937 HG22 VAL E 65 37.319 22.396 10.405 1.00 0.00 +ATOM 938 HG23 VAL E 65 37.726 22.784 11.939 1.00 0.00 +ATOM 939 C VAL E 65 33.714 23.148 12.531 1.00 0.00 C +ATOM 940 O VAL E 65 33.865 23.124 13.772 1.00 0.00 O +ATOM 941 N VAL E 66 32.586 22.866 11.923 1.00 0.00 N +ATOM 942 H VAL E 66 32.600 22.849 10.923 1.00 0.00 +ATOM 943 CA VAL E 66 31.322 22.577 12.570 1.00 0.00 C +ATOM 944 HA VAL E 66 31.329 22.892 13.519 1.00 0.00 +ATOM 945 CB VAL E 66 30.166 23.319 11.885 1.00 0.00 C +ATOM 946 HB VAL E 66 30.187 22.933 10.963 1.00 0.00 +ATOM 947 CG1 VAL E 66 28.758 23.055 12.387 1.00 0.00 C +ATOM 948 HG11 VAL E 66 28.108 23.599 11.857 1.00 0.00 +ATOM 949 HG12 VAL E 66 28.543 22.084 12.283 1.00 0.00 +ATOM 950 HG13 VAL E 66 28.695 23.308 13.352 1.00 0.00 +ATOM 951 CG2 VAL E 66 30.391 24.827 11.897 1.00 0.00 C +ATOM 952 HG21 VAL E 66 29.624 25.282 11.445 1.00 0.00 +ATOM 953 HG22 VAL E 66 30.458 25.146 12.842 1.00 0.00 +ATOM 954 HG23 VAL E 66 31.239 25.041 11.412 1.00 0.00 +ATOM 955 C VAL E 66 31.204 21.069 12.464 1.00 0.00 C +ATOM 956 O VAL E 66 31.201 20.555 11.341 1.00 0.00 O +ATOM 957 N VAL E 67 31.099 20.366 13.600 1.00 0.00 N +ATOM 958 H VAL E 67 31.112 20.834 14.484 1.00 0.00 +ATOM 959 CA VAL E 67 30.964 18.900 13.539 1.00 0.00 C +ATOM 960 HA VAL E 67 31.178 18.637 12.598 1.00 0.00 +ATOM 961 CB VAL E 67 31.952 18.201 14.496 1.00 0.00 C +ATOM 962 HB VAL E 67 31.905 18.512 15.445 1.00 0.00 +ATOM 963 CG1 VAL E 67 31.597 16.715 14.539 1.00 0.00 C +ATOM 964 HG11 VAL E 67 32.226 16.240 15.155 1.00 0.00 +ATOM 965 HG12 VAL E 67 30.660 16.606 14.870 1.00 0.00 +ATOM 966 HG13 VAL E 67 31.673 16.327 13.620 1.00 0.00 +ATOM 967 CG2 VAL E 67 33.360 18.562 14.108 1.00 0.00 C +ATOM 968 HG21 VAL E 67 34.003 18.110 14.727 1.00 0.00 +ATOM 969 HG22 VAL E 67 33.534 18.263 13.170 1.00 0.00 +ATOM 970 HG23 VAL E 67 33.479 19.553 14.169 1.00 0.00 +ATOM 971 C VAL E 67 29.538 18.506 13.855 1.00 0.00 C +ATOM 972 O VAL E 67 29.085 18.775 14.973 1.00 0.00 O +ATOM 973 N ALA E 68 28.898 17.903 12.889 1.00 0.00 N +ATOM 974 H ALA E 68 29.361 17.757 12.015 1.00 0.00 +ATOM 975 CA ALA E 68 27.518 17.434 13.054 1.00 0.00 C +ATOM 976 HA ALA E 68 27.137 17.859 13.875 1.00 0.00 +ATOM 977 CB ALA E 68 26.625 17.903 11.941 1.00 0.00 C +ATOM 978 HB1 ALA E 68 25.697 17.562 12.092 1.00 0.00 +ATOM 979 HB2 ALA E 68 26.614 18.903 11.921 1.00 0.00 +ATOM 980 HB3 ALA E 68 26.970 17.556 11.069 1.00 0.00 +ATOM 981 C ALA E 68 27.554 15.912 13.203 1.00 0.00 C +ATOM 982 O ALA E 68 28.354 15.138 12.734 1.00 0.00 O +ATOM 983 N GLY E 69 26.549 15.557 13.949 1.00 0.00 N +ATOM 984 H GLY E 69 26.000 16.333 14.260 1.00 0.00 +ATOM 985 CA GLY E 69 26.059 14.306 14.420 1.00 0.00 C +ATOM 986 HA1 GLY E 69 25.991 13.702 13.626 1.00 0.00 +ATOM 987 HA2 GLY E 69 25.145 14.472 14.791 1.00 0.00 +ATOM 988 C GLY E 69 26.922 13.658 15.475 1.00 0.00 C +ATOM 989 O GLY E 69 27.012 12.412 15.366 1.00 0.00 O +ATOM 990 N GLU E 70 27.496 14.415 16.420 1.00 0.00 N +ATOM 991 H GLU E 70 27.341 15.403 16.437 1.00 0.00 +ATOM 992 CA GLU E 70 28.354 13.783 17.430 1.00 0.00 C +ATOM 993 HA GLU E 70 28.470 12.942 16.901 1.00 0.00 +ATOM 994 CB GLU E 70 29.692 14.487 17.773 1.00 0.00 C +ATOM 995 HB1 GLU E 70 29.617 14.958 18.652 1.00 0.00 +ATOM 996 HB2 GLU E 70 29.925 15.148 17.060 1.00 0.00 +ATOM 997 CG GLU E 70 30.774 13.351 17.847 1.00 0.00 C +ATOM 998 HG1 GLU E 70 30.646 12.712 17.089 1.00 0.00 +ATOM 999 HG2 GLU E 70 30.691 12.860 18.714 1.00 0.00 +ATOM 1000 CD GLU E 70 32.178 13.933 17.755 1.00 0.00 C +ATOM 1001 OE1 GLU E 70 32.008 15.125 18.147 1.00 0.00 O +ATOM 1002 OE2 GLU E 70 33.168 13.317 17.411 1.00 0.00 O +ATOM 1003 C GLU E 70 27.722 13.548 18.789 1.00 0.00 C +ATOM 1004 O GLU E 70 26.923 14.313 19.334 1.00 0.00 O +ATOM 1005 N PHE E 71 28.153 12.410 19.323 1.00 0.00 N +ATOM 1006 H PHE E 71 28.776 11.833 18.795 1.00 0.00 +ATOM 1007 CA PHE E 71 27.747 11.977 20.651 1.00 0.00 C +ATOM 1008 HA PHE E 71 26.976 12.576 20.868 1.00 0.00 +ATOM 1009 CB PHE E 71 27.082 10.615 20.858 1.00 0.00 C +ATOM 1010 HB1 PHE E 71 27.722 9.906 20.563 1.00 0.00 +ATOM 1011 HB2 PHE E 71 26.259 10.579 20.291 1.00 0.00 +ATOM 1012 CG PHE E 71 26.677 10.312 22.289 1.00 0.00 C +ATOM 1013 CD1 PHE E 71 25.954 11.257 23.024 1.00 0.00 C +ATOM 1014 HD1 PHE E 71 25.728 12.125 22.582 1.00 0.00 +ATOM 1015 CE1 PHE E 71 25.533 11.059 24.329 1.00 0.00 C +ATOM 1016 HE1 PHE E 71 25.006 11.747 24.828 1.00 0.00 +ATOM 1017 CZ PHE E 71 25.888 9.848 24.897 1.00 0.00 C +ATOM 1018 HZ PHE E 71 25.620 9.660 25.842 1.00 0.00 +ATOM 1019 CE2 PHE E 71 26.622 8.860 24.181 1.00 0.00 C +ATOM 1020 HE2 PHE E 71 26.849 7.988 24.615 1.00 0.00 +ATOM 1021 CD2 PHE E 71 27.018 9.114 22.885 1.00 0.00 C +ATOM 1022 HD2 PHE E 71 27.549 8.434 22.379 1.00 0.00 +ATOM 1023 C PHE E 71 29.073 12.076 21.472 1.00 0.00 C +ATOM 1024 O PHE E 71 29.311 13.080 22.131 1.00 0.00 O +ATOM 1025 N ASP E 72 29.751 10.966 21.320 1.00 0.00 N +ATOM 1026 H ASP E 72 29.381 10.265 20.710 1.00 0.00 +ATOM 1027 CA ASP E 72 31.003 10.701 21.985 1.00 0.00 C +ATOM 1028 HA ASP E 72 30.954 11.137 22.884 1.00 0.00 +ATOM 1029 CB ASP E 72 31.228 9.208 22.199 1.00 0.00 C +ATOM 1030 HB1 ASP E 72 31.415 8.763 21.323 1.00 0.00 +ATOM 1031 HB2 ASP E 72 30.417 8.798 22.615 1.00 0.00 +ATOM 1032 CG ASP E 72 32.407 9.022 23.115 1.00 0.00 C +ATOM 1033 OD1 ASP E 72 33.256 9.948 23.165 1.00 0.00 O +ATOM 1034 OD2 ASP E 72 32.602 8.029 23.817 1.00 0.00 O +ATOM 1035 C ASP E 72 32.102 11.283 21.103 1.00 0.00 C +ATOM 1036 O ASP E 72 32.271 10.673 20.037 1.00 0.00 O +ATOM 1037 N GLN E 73 32.711 12.336 21.601 1.00 0.00 N +ATOM 1038 H GLN E 73 32.415 12.672 22.495 1.00 0.00 +ATOM 1039 CA GLN E 73 33.794 13.043 20.924 1.00 0.00 C +ATOM 1040 HA GLN E 73 33.467 13.150 19.985 1.00 0.00 +ATOM 1041 CB GLN E 73 34.094 14.474 21.382 1.00 0.00 C +ATOM 1042 HB1 GLN E 73 34.842 14.808 20.809 1.00 0.00 +ATOM 1043 HB2 GLN E 73 34.403 14.413 22.331 1.00 0.00 +ATOM 1044 CG GLN E 73 33.060 15.560 21.365 1.00 0.00 C +ATOM 1045 HG1 GLN E 73 32.285 15.212 21.892 1.00 0.00 +ATOM 1046 HG2 GLN E 73 32.790 15.670 20.408 1.00 0.00 +ATOM 1047 CD GLN E 73 33.320 16.941 21.880 1.00 0.00 C +ATOM 1048 OE1 GLN E 73 33.456 17.260 23.092 1.00 0.00 O +ATOM 1049 NE2 GLN E 73 33.378 17.932 20.976 1.00 0.00 N +ATOM 1050 HE21 GLN E 73 33.250 17.731 20.005 1.00 0.00 +ATOM 1051 HE22 GLN E 73 33.550 18.871 21.274 1.00 0.00 +ATOM 1052 C GLN E 73 35.045 12.166 21.132 1.00 0.00 C +ATOM 1053 O GLN E 73 36.008 12.325 20.355 1.00 0.00 O +ATOM 1054 N GLY E 74 34.956 11.320 22.143 1.00 0.00 N +ATOM 1055 H GLY E 74 34.113 11.289 22.680 1.00 0.00 +ATOM 1056 CA GLY E 74 36.065 10.424 22.498 1.00 0.00 C +ATOM 1057 HA1 GLY E 74 35.952 10.165 23.457 1.00 0.00 +ATOM 1058 HA2 GLY E 74 36.917 10.936 22.389 1.00 0.00 +ATOM 1059 C GLY E 74 36.118 9.167 21.639 1.00 0.00 C +ATOM 1060 O GLY E 74 36.957 8.274 21.751 1.00 0.00 O +ATOM 1061 N SER E 75 35.153 9.078 20.747 1.00 0.00 N +ATOM 1062 H SER E 75 34.488 9.825 20.728 1.00 0.00 +ATOM 1063 CA SER E 75 34.957 8.001 19.785 1.00 0.00 C +ATOM 1064 HA SER E 75 34.869 7.162 20.322 1.00 0.00 +ATOM 1065 CB SER E 75 33.682 8.129 18.966 1.00 0.00 C +ATOM 1066 HB1 SER E 75 33.749 8.909 18.344 1.00 0.00 +ATOM 1067 HB2 SER E 75 32.895 8.252 19.571 1.00 0.00 +ATOM 1068 OG SER E 75 33.424 6.982 18.172 1.00 0.00 O +ATOM 1069 HG SER E 75 32.578 7.117 17.656 1.00 0.00 +ATOM 1070 C SER E 75 36.169 8.068 18.828 1.00 0.00 C +ATOM 1071 O SER E 75 37.349 8.334 19.133 1.00 0.00 O +ATOM 1072 N SER E 76 35.762 7.864 17.598 1.00 0.00 N +ATOM 1073 H SER E 76 34.781 7.722 17.464 1.00 0.00 +ATOM 1074 CA SER E 76 36.611 7.824 16.394 1.00 0.00 C +ATOM 1075 HA SER E 76 36.775 8.749 16.052 1.00 0.00 +ATOM 1076 CB SER E 76 37.978 7.143 16.688 1.00 0.00 C +ATOM 1077 HB1 SER E 76 38.176 6.399 16.050 1.00 0.00 +ATOM 1078 HB2 SER E 76 38.038 6.803 17.626 1.00 0.00 +ATOM 1079 OG SER E 76 38.937 8.175 16.507 1.00 0.00 O +ATOM 1080 HG SER E 76 39.853 7.813 16.680 1.00 0.00 +ATOM 1081 C SER E 76 35.807 6.849 15.493 1.00 0.00 C +ATOM 1082 O SER E 76 36.300 6.449 14.442 1.00 0.00 O +ATOM 1083 N SER E 77 34.621 6.532 16.000 1.00 0.00 N +ATOM 1084 H SER E 77 34.336 6.944 16.865 1.00 0.00 +ATOM 1085 CA SER E 77 33.731 5.606 15.334 1.00 0.00 C +ATOM 1086 HA SER E 77 34.197 5.830 14.478 1.00 0.00 +ATOM 1087 CB SER E 77 33.779 4.074 15.801 1.00 0.00 C +ATOM 1088 HB1 SER E 77 34.065 3.455 15.069 1.00 0.00 +ATOM 1089 HB2 SER E 77 32.910 3.759 16.183 1.00 0.00 +ATOM 1090 OG SER E 77 34.758 4.035 16.827 1.00 0.00 O +ATOM 1091 HG SER E 77 34.844 3.100 17.171 1.00 0.00 +ATOM 1092 C SER E 77 32.277 5.964 15.150 1.00 0.00 C +ATOM 1093 O SER E 77 31.429 5.049 15.188 1.00 0.00 O +ATOM 1094 N GLU E 78 32.014 7.244 14.941 1.00 0.00 N +ATOM 1095 H GLU E 78 32.777 7.890 14.952 1.00 0.00 +ATOM 1096 CA GLU E 78 30.663 7.772 14.693 1.00 0.00 C +ATOM 1097 HA GLU E 78 30.081 6.966 14.807 1.00 0.00 +ATOM 1098 CB GLU E 78 30.195 8.833 15.685 1.00 0.00 C +ATOM 1099 HB1 GLU E 78 29.551 9.423 15.198 1.00 0.00 +ATOM 1100 HB2 GLU E 78 31.001 9.364 15.947 1.00 0.00 +ATOM 1101 CG GLU E 78 29.517 8.444 16.968 1.00 0.00 C +ATOM 1102 HG1 GLU E 78 29.803 7.505 17.161 1.00 0.00 +ATOM 1103 HG2 GLU E 78 28.535 8.461 16.780 1.00 0.00 +ATOM 1104 CD GLU E 78 29.710 9.209 18.245 1.00 0.00 C +ATOM 1105 OE1 GLU E 78 30.138 10.355 18.033 1.00 0.00 O +ATOM 1106 OE2 GLU E 78 29.466 8.723 19.361 1.00 0.00 O +ATOM 1107 C GLU E 78 30.608 8.386 13.291 1.00 0.00 C +ATOM 1108 O GLU E 78 31.587 8.807 12.669 1.00 0.00 O +ATOM 1109 N LYS E 79 29.397 8.412 12.781 1.00 0.00 N +ATOM 1110 H LYS E 79 28.654 8.028 13.329 1.00 0.00 +ATOM 1111 CA LYS E 79 29.056 8.965 11.462 1.00 0.00 C +ATOM 1112 HA LYS E 79 29.851 8.824 10.872 1.00 0.00 +ATOM 1113 CB LYS E 79 27.888 8.244 10.825 1.00 0.00 C +ATOM 1114 HB1 LYS E 79 27.160 8.903 10.634 1.00 0.00 +ATOM 1115 HB2 LYS E 79 27.549 7.547 11.456 1.00 0.00 +ATOM 1116 CG LYS E 79 28.342 7.582 9.519 1.00 0.00 C +ATOM 1117 HG1 LYS E 79 29.322 7.735 9.394 1.00 0.00 +ATOM 1118 HG2 LYS E 79 27.841 7.984 8.753 1.00 0.00 +ATOM 1119 CD LYS E 79 28.078 6.089 9.548 1.00 0.00 C +ATOM 1120 HD1 LYS E 79 27.928 5.813 10.497 1.00 0.00 +ATOM 1121 HD2 LYS E 79 28.883 5.619 9.187 1.00 0.00 +ATOM 1122 CE LYS E 79 26.863 5.679 8.723 1.00 0.00 C +ATOM 1123 HE1 LYS E 79 27.135 5.433 7.793 1.00 0.00 +ATOM 1124 HE2 LYS E 79 26.193 6.420 8.689 1.00 0.00 +ATOM 1125 NZ LYS E 79 26.284 4.479 9.436 1.00 0.00 N +ATOM 1126 HZ1 LYS E 79 25.476 4.156 8.943 1.00 0.00 +ATOM 1127 HZ2 LYS E 79 26.967 3.750 9.470 1.00 0.00 +ATOM 1128 HZ3 LYS E 79 26.025 4.737 10.367 1.00 0.00 +ATOM 1129 C LYS E 79 28.712 10.447 11.650 1.00 0.00 C +ATOM 1130 O LYS E 79 27.532 10.761 11.937 1.00 0.00 O +ATOM 1131 N ILE E 80 29.760 11.233 11.500 1.00 0.00 N +ATOM 1132 H ILE E 80 30.639 10.820 11.264 1.00 0.00 +ATOM 1133 CA ILE E 80 29.691 12.651 11.661 1.00 0.00 C +ATOM 1134 HA ILE E 80 28.711 12.781 11.813 1.00 0.00 +ATOM 1135 CB ILE E 80 30.610 13.101 12.847 1.00 0.00 C +ATOM 1136 HB ILE E 80 30.555 14.098 12.909 1.00 0.00 +ATOM 1137 CG2 ILE E 80 30.193 12.653 14.257 1.00 0.00 C +ATOM 1138 HG21 ILE E 80 30.852 12.999 14.925 1.00 0.00 +ATOM 1139 HG22 ILE E 80 29.285 13.015 14.467 1.00 0.00 +ATOM 1140 HG23 ILE E 80 30.171 11.654 14.296 1.00 0.00 +ATOM 1141 CG1 ILE E 80 32.025 12.574 12.535 1.00 0.00 C +ATOM 1142 HG11 ILE E 80 32.052 12.244 11.591 1.00 0.00 +ATOM 1143 HG12 ILE E 80 32.240 11.821 13.157 1.00 0.00 +ATOM 1144 CD ILE E 80 33.060 13.744 12.727 1.00 0.00 C +ATOM 1145 HD1 ILE E 80 33.981 13.410 12.526 1.00 0.00 +ATOM 1146 HD2 ILE E 80 32.834 14.494 12.105 1.00 0.00 +ATOM 1147 HD3 ILE E 80 33.022 14.071 13.671 1.00 0.00 +ATOM 1148 C ILE E 80 30.090 13.435 10.421 1.00 0.00 C +ATOM 1149 O ILE E 80 30.847 13.096 9.506 1.00 0.00 O +ATOM 1150 N GLN E 81 29.548 14.623 10.486 1.00 0.00 N +ATOM 1151 H GLN E 81 29.011 14.833 11.303 1.00 0.00 +ATOM 1152 CA GLN E 81 29.653 15.664 9.483 1.00 0.00 C +ATOM 1153 HA GLN E 81 30.098 15.270 8.679 1.00 0.00 +ATOM 1154 CB GLN E 81 28.213 16.121 9.161 1.00 0.00 C +ATOM 1155 HB1 GLN E 81 28.259 16.954 8.610 1.00 0.00 +ATOM 1156 HB2 GLN E 81 27.741 16.316 10.021 1.00 0.00 +ATOM 1157 CG GLN E 81 27.366 15.147 8.409 1.00 0.00 C +ATOM 1158 HG1 GLN E 81 27.274 14.342 8.996 1.00 0.00 +ATOM 1159 HG2 GLN E 81 27.880 14.903 7.587 1.00 0.00 +ATOM 1160 CD GLN E 81 25.980 15.510 7.957 1.00 0.00 C +ATOM 1161 OE1 GLN E 81 25.117 14.597 8.078 1.00 0.00 O +ATOM 1162 NE2 GLN E 81 25.682 16.721 7.518 1.00 0.00 N +ATOM 1163 HE21 GLN E 81 26.389 17.427 7.480 1.00 0.00 +ATOM 1164 HE22 GLN E 81 24.749 16.931 7.224 1.00 0.00 +ATOM 1165 C GLN E 81 30.578 16.796 9.921 1.00 0.00 C +ATOM 1166 O GLN E 81 30.329 17.548 10.867 1.00 0.00 O +ATOM 1167 N LYS E 82 31.665 16.873 9.161 1.00 0.00 N +ATOM 1168 H LYS E 82 31.824 16.212 8.428 1.00 0.00 +ATOM 1169 CA LYS E 82 32.633 17.956 9.422 1.00 0.00 C +ATOM 1170 HA LYS E 82 32.502 18.315 10.346 1.00 0.00 +ATOM 1171 CB LYS E 82 34.045 17.438 9.329 1.00 0.00 C +ATOM 1172 HB1 LYS E 82 34.670 18.184 9.558 1.00 0.00 +ATOM 1173 HB2 LYS E 82 34.210 17.142 8.388 1.00 0.00 +ATOM 1174 CG LYS E 82 34.319 16.271 10.261 1.00 0.00 C +ATOM 1175 HG1 LYS E 82 34.261 15.416 9.746 1.00 0.00 +ATOM 1176 HG2 LYS E 82 33.639 16.266 10.994 1.00 0.00 +ATOM 1177 CD LYS E 82 35.712 16.408 10.862 1.00 0.00 C +ATOM 1178 HD1 LYS E 82 35.659 16.156 11.828 1.00 0.00 +ATOM 1179 HD2 LYS E 82 35.992 17.365 10.782 1.00 0.00 +ATOM 1180 CE LYS E 82 36.786 15.555 10.217 1.00 0.00 C +ATOM 1181 HE1 LYS E 82 36.680 15.604 9.224 1.00 0.00 +ATOM 1182 HE2 LYS E 82 36.668 14.609 10.519 1.00 0.00 +ATOM 1183 NZ LYS E 82 38.181 15.989 10.564 1.00 0.00 N +ATOM 1184 HZ1 LYS E 82 38.839 15.389 10.109 1.00 0.00 +ATOM 1185 HZ2 LYS E 82 38.323 16.931 10.259 1.00 0.00 +ATOM 1186 HZ3 LYS E 82 38.310 15.936 11.554 1.00 0.00 +ATOM 1187 C LYS E 82 32.394 18.994 8.325 1.00 0.00 C +ATOM 1188 O LYS E 82 33.025 18.805 7.278 1.00 0.00 O +ATOM 1189 N LEU E 83 31.560 19.971 8.508 1.00 0.00 N +ATOM 1190 H LEU E 83 31.108 20.018 9.399 1.00 0.00 +ATOM 1191 CA LEU E 83 31.223 20.993 7.553 1.00 0.00 C +ATOM 1192 HA LEU E 83 31.350 20.610 6.638 1.00 0.00 +ATOM 1193 CB LEU E 83 29.753 21.392 7.865 1.00 0.00 C +ATOM 1194 HB1 LEU E 83 29.399 21.959 7.121 1.00 0.00 +ATOM 1195 HB2 LEU E 83 29.725 21.909 8.720 1.00 0.00 +ATOM 1196 CG LEU E 83 28.861 20.149 8.008 1.00 0.00 C +ATOM 1197 HG LEU E 83 29.353 19.417 8.480 1.00 0.00 +ATOM 1198 CD1 LEU E 83 27.638 20.484 8.850 1.00 0.00 C +ATOM 1199 HD11 LEU E 83 27.062 19.671 8.939 1.00 0.00 +ATOM 1200 HD12 LEU E 83 27.931 20.786 9.757 1.00 0.00 +ATOM 1201 HD13 LEU E 83 27.118 21.214 8.407 1.00 0.00 +ATOM 1202 CD2 LEU E 83 28.495 19.608 6.640 1.00 0.00 C +ATOM 1203 HD21 LEU E 83 27.915 18.800 6.745 1.00 0.00 +ATOM 1204 HD22 LEU E 83 28.000 20.309 6.126 1.00 0.00 +ATOM 1205 HD23 LEU E 83 29.328 19.358 6.146 1.00 0.00 +ATOM 1206 C LEU E 83 32.174 22.164 7.597 1.00 0.00 C +ATOM 1207 O LEU E 83 32.493 22.474 8.742 1.00 0.00 O +ATOM 1208 N LYS E 84 32.508 22.751 6.475 1.00 0.00 N +ATOM 1209 H LYS E 84 32.144 22.417 5.606 1.00 0.00 +ATOM 1210 CA LYS E 84 33.427 23.912 6.500 1.00 0.00 C +ATOM 1211 HA LYS E 84 34.052 23.894 7.280 1.00 0.00 +ATOM 1212 CB LYS E 84 34.295 23.865 5.255 1.00 0.00 C +ATOM 1213 HB1 LYS E 84 34.241 24.769 4.830 1.00 0.00 +ATOM 1214 HB2 LYS E 84 33.889 23.185 4.645 1.00 0.00 +ATOM 1215 CG LYS E 84 35.763 23.527 5.359 1.00 0.00 C +ATOM 1216 HG1 LYS E 84 35.891 23.211 6.299 1.00 0.00 +ATOM 1217 HG2 LYS E 84 36.239 24.397 5.232 1.00 0.00 +ATOM 1218 CD LYS E 84 36.523 22.539 4.509 1.00 0.00 C +ATOM 1219 HD1 LYS E 84 37.472 22.847 4.445 1.00 0.00 +ATOM 1220 HD2 LYS E 84 36.113 22.531 3.597 1.00 0.00 +ATOM 1221 CE LYS E 84 36.508 21.120 5.063 1.00 0.00 C +ATOM 1222 HE1 LYS E 84 37.087 20.549 4.481 1.00 0.00 +ATOM 1223 HE2 LYS E 84 35.568 20.781 5.033 1.00 0.00 +ATOM 1224 NZ LYS E 84 36.992 20.959 6.462 1.00 0.00 N +ATOM 1225 HZ1 LYS E 84 36.940 19.995 6.724 1.00 0.00 +ATOM 1226 HZ2 LYS E 84 37.940 21.271 6.525 1.00 0.00 +ATOM 1227 HZ3 LYS E 84 36.421 21.503 7.077 1.00 0.00 +ATOM 1228 C LYS E 84 32.550 25.147 6.612 1.00 0.00 C +ATOM 1229 O LYS E 84 31.330 25.042 6.387 1.00 0.00 O +ATOM 1230 N ILE E 85 33.160 26.263 6.967 1.00 0.00 N +ATOM 1231 H ILE E 85 34.146 26.232 7.128 1.00 0.00 +ATOM 1232 CA ILE E 85 32.464 27.558 7.140 1.00 0.00 C +ATOM 1233 HA ILE E 85 31.496 27.307 7.147 1.00 0.00 +ATOM 1234 CB ILE E 85 32.910 28.285 8.460 1.00 0.00 C +ATOM 1235 HB ILE E 85 33.900 28.405 8.387 1.00 0.00 +ATOM 1236 CG2 ILE E 85 32.306 29.709 8.643 1.00 0.00 C +ATOM 1237 HG21 ILE E 85 32.635 30.103 9.501 1.00 0.00 +ATOM 1238 HG22 ILE E 85 32.587 30.291 7.880 1.00 0.00 +ATOM 1239 HG23 ILE E 85 31.308 29.647 8.666 1.00 0.00 +ATOM 1240 CG1 ILE E 85 32.562 27.418 9.700 1.00 0.00 C +ATOM 1241 HG11 ILE E 85 32.540 26.462 9.408 1.00 0.00 +ATOM 1242 HG12 ILE E 85 31.654 27.690 10.019 1.00 0.00 +ATOM 1243 CD ILE E 85 33.554 27.537 10.901 1.00 0.00 C +ATOM 1244 HD1 ILE E 85 33.247 26.945 11.647 1.00 0.00 +ATOM 1245 HD2 ILE E 85 34.468 27.257 10.607 1.00 0.00 +ATOM 1246 HD3 ILE E 85 33.582 28.485 11.218 1.00 0.00 +ATOM 1247 C ILE E 85 32.750 28.496 5.982 1.00 0.00 C +ATOM 1248 O ILE E 85 33.953 28.497 5.671 1.00 0.00 O +ATOM 1249 N ALA E 86 31.821 29.238 5.440 1.00 0.00 N +ATOM 1250 H ALA E 86 30.880 29.188 5.774 1.00 0.00 +ATOM 1251 CA ALA E 86 32.165 30.146 4.337 1.00 0.00 C +ATOM 1252 HA ALA E 86 33.065 29.830 4.037 1.00 0.00 +ATOM 1253 CB ALA E 86 31.038 30.086 3.290 1.00 0.00 C +ATOM 1254 HB1 ALA E 86 31.256 30.699 2.530 1.00 0.00 +ATOM 1255 HB2 ALA E 86 30.950 29.150 2.948 1.00 0.00 +ATOM 1256 HB3 ALA E 86 30.176 30.370 3.711 1.00 0.00 +ATOM 1257 C ALA E 86 32.222 31.610 4.752 1.00 0.00 C +ATOM 1258 O ALA E 86 32.946 32.519 4.297 1.00 0.00 O +ATOM 1259 N LYS E 87 31.264 31.781 5.670 1.00 0.00 N +ATOM 1260 H LYS E 87 30.720 31.001 5.979 1.00 0.00 +ATOM 1261 CA LYS E 87 31.016 33.111 6.219 1.00 0.00 C +ATOM 1262 HA LYS E 87 31.888 33.560 6.415 1.00 0.00 +ATOM 1263 CB LYS E 87 30.201 33.840 5.136 1.00 0.00 C +ATOM 1264 HB1 LYS E 87 29.302 34.080 5.503 1.00 0.00 +ATOM 1265 HB2 LYS E 87 30.088 33.239 4.345 1.00 0.00 +ATOM 1266 CG LYS E 87 30.927 35.119 4.699 1.00 0.00 C +ATOM 1267 HG1 LYS E 87 30.688 35.327 3.751 1.00 0.00 +ATOM 1268 HG2 LYS E 87 31.915 34.980 4.771 1.00 0.00 +ATOM 1269 CD LYS E 87 30.521 36.293 5.586 1.00 0.00 C +ATOM 1270 HD1 LYS E 87 30.303 35.946 6.498 1.00 0.00 +ATOM 1271 HD2 LYS E 87 29.711 36.728 5.192 1.00 0.00 +ATOM 1272 CE LYS E 87 31.615 37.339 5.717 1.00 0.00 C +ATOM 1273 HE1 LYS E 87 31.204 38.247 5.804 1.00 0.00 +ATOM 1274 HE2 LYS E 87 32.202 37.315 4.908 1.00 0.00 +ATOM 1275 NZ LYS E 87 32.443 37.055 6.935 1.00 0.00 N +ATOM 1276 HZ1 LYS E 87 33.162 37.745 7.018 1.00 0.00 +ATOM 1277 HZ2 LYS E 87 31.861 37.081 7.747 1.00 0.00 +ATOM 1278 HZ3 LYS E 87 32.859 36.149 6.852 1.00 0.00 +ATOM 1279 C LYS E 87 30.304 33.053 7.563 1.00 0.00 C +ATOM 1280 O LYS E 87 29.342 32.327 7.827 1.00 0.00 O +ATOM 1281 N VAL E 88 30.898 33.873 8.407 1.00 0.00 N +ATOM 1282 H VAL E 88 31.677 34.358 8.009 1.00 0.00 +ATOM 1283 CA VAL E 88 30.655 34.213 9.782 1.00 0.00 C +ATOM 1284 HA VAL E 88 30.124 33.450 10.151 1.00 0.00 +ATOM 1285 CB VAL E 88 31.940 34.389 10.607 1.00 0.00 C +ATOM 1286 HB VAL E 88 32.518 35.061 10.145 1.00 0.00 +ATOM 1287 CG1 VAL E 88 31.564 34.893 12.000 1.00 0.00 C +ATOM 1288 HG11 VAL E 88 32.393 35.011 12.547 1.00 0.00 +ATOM 1289 HG12 VAL E 88 31.089 35.769 11.920 1.00 0.00 +ATOM 1290 HG13 VAL E 88 30.964 34.228 12.444 1.00 0.00 +ATOM 1291 CG2 VAL E 88 32.859 33.199 10.632 1.00 0.00 C +ATOM 1292 HG21 VAL E 88 33.662 33.409 11.190 1.00 0.00 +ATOM 1293 HG22 VAL E 88 32.378 32.414 11.022 1.00 0.00 +ATOM 1294 HG23 VAL E 88 33.149 32.982 9.700 1.00 0.00 +ATOM 1295 C VAL E 88 29.980 35.601 9.740 1.00 0.00 C +ATOM 1296 O VAL E 88 30.626 36.498 9.213 1.00 0.00 O +ATOM 1297 N PHE E 89 28.790 35.613 10.271 1.00 0.00 N +ATOM 1298 H PHE E 89 28.411 34.771 10.656 1.00 0.00 +ATOM 1299 CA PHE E 89 28.001 36.850 10.310 1.00 0.00 C +ATOM 1300 HA PHE E 89 28.564 37.570 9.905 1.00 0.00 +ATOM 1301 CB PHE E 89 26.720 36.711 9.475 1.00 0.00 C +ATOM 1302 HB1 PHE E 89 26.201 37.559 9.583 1.00 0.00 +ATOM 1303 HB2 PHE E 89 26.197 35.949 9.857 1.00 0.00 +ATOM 1304 CG PHE E 89 26.829 36.458 7.986 1.00 0.00 C +ATOM 1305 CD1 PHE E 89 26.970 35.161 7.501 1.00 0.00 C +ATOM 1306 HD1 PHE E 89 27.002 34.403 8.153 1.00 0.00 +ATOM 1307 CE1 PHE E 89 27.067 34.886 6.162 1.00 0.00 C +ATOM 1308 HE1 PHE E 89 27.184 33.949 5.832 1.00 0.00 +ATOM 1309 CZ PHE E 89 26.996 35.963 5.276 1.00 0.00 C +ATOM 1310 HZ PHE E 89 27.068 35.789 4.294 1.00 0.00 +ATOM 1311 CE2 PHE E 89 26.826 37.290 5.726 1.00 0.00 C +ATOM 1312 HE2 PHE E 89 26.752 38.046 5.076 1.00 0.00 +ATOM 1313 CD2 PHE E 89 26.764 37.522 7.104 1.00 0.00 C +ATOM 1314 HD2 PHE E 89 26.673 38.455 7.451 1.00 0.00 +ATOM 1315 C PHE E 89 27.671 37.174 11.776 1.00 0.00 C +ATOM 1316 O PHE E 89 26.612 36.777 12.288 1.00 0.00 O +ATOM 1317 N LYS E 90 28.591 37.877 12.391 1.00 0.00 N +ATOM 1318 H LYS E 90 29.408 38.122 11.868 1.00 0.00 +ATOM 1319 CA LYS E 90 28.521 38.334 13.782 1.00 0.00 C +ATOM 1320 HA LYS E 90 28.008 37.572 14.178 1.00 0.00 +ATOM 1321 CB LYS E 90 29.877 38.537 14.451 1.00 0.00 C +ATOM 1322 HB1 LYS E 90 30.474 39.028 13.816 1.00 0.00 +ATOM 1323 HB2 LYS E 90 30.270 37.639 14.651 1.00 0.00 +ATOM 1324 CG LYS E 90 29.796 39.331 15.752 1.00 0.00 C +ATOM 1325 HG1 LYS E 90 28.936 39.110 16.212 1.00 0.00 +ATOM 1326 HG2 LYS E 90 29.817 40.307 15.536 1.00 0.00 +ATOM 1327 CD LYS E 90 30.981 38.986 16.684 1.00 0.00 C +ATOM 1328 HD1 LYS E 90 31.190 38.010 16.620 1.00 0.00 +ATOM 1329 HD2 LYS E 90 30.748 39.215 17.629 1.00 0.00 +ATOM 1330 CE LYS E 90 32.203 39.792 16.258 1.00 0.00 C +ATOM 1331 HE1 LYS E 90 32.051 40.758 16.468 1.00 0.00 +ATOM 1332 HE2 LYS E 90 32.343 39.683 15.274 1.00 0.00 +ATOM 1333 NZ LYS E 90 33.443 39.340 16.968 1.00 0.00 N +ATOM 1334 HZ1 LYS E 90 34.221 39.890 16.664 1.00 0.00 +ATOM 1335 HZ2 LYS E 90 33.322 39.451 17.954 1.00 0.00 +ATOM 1336 HZ3 LYS E 90 33.614 38.377 16.760 1.00 0.00 +ATOM 1337 C LYS E 90 27.847 39.705 13.924 1.00 0.00 C +ATOM 1338 O LYS E 90 28.232 40.699 13.279 1.00 0.00 O +ATOM 1339 N ASN E 91 26.864 39.636 14.797 1.00 0.00 N +ATOM 1340 H ASN E 91 26.649 38.768 15.246 1.00 0.00 +ATOM 1341 CA ASN E 91 26.082 40.847 15.109 1.00 0.00 C +ATOM 1342 HA ASN E 91 25.478 41.034 14.334 1.00 0.00 +ATOM 1343 CB ASN E 91 25.232 40.592 16.368 1.00 0.00 C +ATOM 1344 HB1 ASN E 91 25.779 40.792 17.181 1.00 0.00 +ATOM 1345 HB2 ASN E 91 24.949 39.633 16.385 1.00 0.00 +ATOM 1346 CG ASN E 91 23.999 41.436 16.425 1.00 0.00 C +ATOM 1347 OD1 ASN E 91 24.094 42.658 16.357 1.00 0.00 O +ATOM 1348 ND2 ASN E 91 22.850 40.805 16.459 1.00 0.00 N +ATOM 1349 HD21 ASN E 91 22.828 39.805 16.446 1.00 0.00 +ATOM 1350 HD22 ASN E 91 21.996 41.323 16.498 1.00 0.00 +ATOM 1351 C ASN E 91 27.030 42.040 15.292 1.00 0.00 C +ATOM 1352 O ASN E 91 28.112 41.937 15.936 1.00 0.00 O +ATOM 1353 N SER E 92 26.617 43.180 14.783 1.00 0.00 N +ATOM 1354 H SER E 92 25.735 43.186 14.312 1.00 0.00 +ATOM 1355 CA SER E 92 27.365 44.454 14.858 1.00 0.00 C +ATOM 1356 HA SER E 92 28.329 44.189 14.865 1.00 0.00 +ATOM 1357 CB SER E 92 27.159 45.306 13.609 1.00 0.00 C +ATOM 1358 HB1 SER E 92 27.257 44.750 12.784 1.00 0.00 +ATOM 1359 HB2 SER E 92 27.817 46.059 13.584 1.00 0.00 +ATOM 1360 OG SER E 92 25.840 45.868 13.613 1.00 0.00 O +ATOM 1361 HG SER E 92 25.712 46.425 12.792 1.00 0.00 +ATOM 1362 C SER E 92 27.076 45.218 16.173 1.00 0.00 C +ATOM 1363 O SER E 92 27.855 46.052 16.630 1.00 0.00 O +ATOM 1364 N LYS E 93 25.956 44.860 16.754 1.00 0.00 N +ATOM 1365 H LYS E 93 25.407 44.174 16.277 1.00 0.00 +ATOM 1366 CA LYS E 93 25.428 45.347 18.006 1.00 0.00 C +ATOM 1367 HA LYS E 93 25.727 46.301 17.990 1.00 0.00 +ATOM 1368 CB LYS E 93 23.906 45.348 18.141 1.00 0.00 C +ATOM 1369 HB1 LYS E 93 23.667 45.513 19.098 1.00 0.00 +ATOM 1370 HB2 LYS E 93 23.557 44.454 17.860 1.00 0.00 +ATOM 1371 CG LYS E 93 23.246 46.418 17.284 1.00 0.00 C +ATOM 1372 HG1 LYS E 93 23.267 46.115 16.331 1.00 0.00 +ATOM 1373 HG2 LYS E 93 23.772 47.263 17.376 1.00 0.00 +ATOM 1374 CD LYS E 93 21.822 46.731 17.628 1.00 0.00 C +ATOM 1375 HD1 LYS E 93 21.318 45.875 17.516 1.00 0.00 +ATOM 1376 HD2 LYS E 93 21.513 47.392 16.944 1.00 0.00 +ATOM 1377 CE LYS E 93 21.434 47.293 18.986 1.00 0.00 C +ATOM 1378 HE1 LYS E 93 21.297 46.514 19.598 1.00 0.00 +ATOM 1379 HE2 LYS E 93 20.569 47.780 18.866 1.00 0.00 +ATOM 1380 NZ LYS E 93 22.357 48.237 19.700 1.00 0.00 N +ATOM 1381 HZ1 LYS E 93 21.949 48.506 20.572 1.00 0.00 +ATOM 1382 HZ2 LYS E 93 23.233 47.784 19.868 1.00 0.00 +ATOM 1383 HZ3 LYS E 93 22.505 49.049 19.136 1.00 0.00 +ATOM 1384 C LYS E 93 25.999 44.484 19.145 1.00 0.00 C +ATOM 1385 O LYS E 93 25.507 44.746 20.255 1.00 0.00 O +ATOM 1386 N TYR E 94 26.901 43.545 18.906 1.00 0.00 N +ATOM 1387 H TYR E 94 27.223 43.379 17.974 1.00 0.00 +ATOM 1388 CA TYR E 94 27.427 42.744 20.031 1.00 0.00 C +ATOM 1389 HA TYR E 94 26.683 42.421 20.616 1.00 0.00 +ATOM 1390 CB TYR E 94 28.026 41.419 19.579 1.00 0.00 C +ATOM 1391 HB1 TYR E 94 28.518 41.582 18.724 1.00 0.00 +ATOM 1392 HB2 TYR E 94 27.272 40.784 19.413 1.00 0.00 +ATOM 1393 CG TYR E 94 28.984 40.740 20.525 1.00 0.00 C +ATOM 1394 CD1 TYR E 94 28.671 39.865 21.566 1.00 0.00 C +ATOM 1395 HD1 TYR E 94 27.711 39.628 21.714 1.00 0.00 +ATOM 1396 CE1 TYR E 94 29.625 39.307 22.406 1.00 0.00 C +ATOM 1397 HE1 TYR E 94 29.335 38.697 23.143 1.00 0.00 +ATOM 1398 CZ TYR E 94 30.972 39.583 22.238 1.00 0.00 C +ATOM 1399 OH TYR E 94 31.981 39.065 23.004 1.00 0.00 O +ATOM 1400 HH TYR E 94 32.859 39.418 22.681 1.00 0.00 +ATOM 1401 CE2 TYR E 94 31.315 40.445 21.228 1.00 0.00 C +ATOM 1402 HE2 TYR E 94 32.278 40.669 21.080 1.00 0.00 +ATOM 1403 CD2 TYR E 94 30.350 41.013 20.406 1.00 0.00 C +ATOM 1404 HD2 TYR E 94 30.647 41.649 19.694 1.00 0.00 +ATOM 1405 C TYR E 94 28.316 43.686 20.851 1.00 0.00 C +ATOM 1406 O TYR E 94 29.039 44.540 20.346 1.00 0.00 O +ATOM 1407 N ASN E 95 28.205 43.641 22.170 1.00 0.00 N +ATOM 1408 H ASN E 95 27.551 43.007 22.583 1.00 0.00 +ATOM 1409 CA ASN E 95 29.024 44.505 23.046 1.00 0.00 C +ATOM 1410 HA ASN E 95 29.560 45.141 22.491 1.00 0.00 +ATOM 1411 CB ASN E 95 28.308 45.568 23.852 1.00 0.00 C +ATOM 1412 HB1 ASN E 95 27.671 45.116 24.477 1.00 0.00 +ATOM 1413 HB2 ASN E 95 27.798 46.154 23.222 1.00 0.00 +ATOM 1414 CG ASN E 95 29.270 46.435 24.666 1.00 0.00 C +ATOM 1415 OD1 ASN E 95 28.962 47.622 24.870 1.00 0.00 O +ATOM 1416 ND2 ASN E 95 30.411 45.922 25.177 1.00 0.00 N +ATOM 1417 HD21 ASN E 95 30.639 44.960 25.025 1.00 0.00 +ATOM 1418 HD22 ASN E 95 31.028 46.504 25.707 1.00 0.00 +ATOM 1419 C ASN E 95 29.873 43.492 23.827 1.00 0.00 C +ATOM 1420 O ASN E 95 29.400 42.599 24.534 1.00 0.00 O +ATOM 1421 N SER E 96 31.143 43.680 23.569 1.00 0.00 N +ATOM 1422 H SER E 96 31.371 44.435 22.954 1.00 0.00 +ATOM 1423 CA SER E 96 32.258 42.896 24.091 1.00 0.00 C +ATOM 1424 HA SER E 96 31.907 41.960 24.092 1.00 0.00 +ATOM 1425 CB SER E 96 33.459 43.244 23.163 1.00 0.00 C +ATOM 1426 HB1 SER E 96 33.339 42.864 22.246 1.00 0.00 +ATOM 1427 HB2 SER E 96 34.326 42.924 23.545 1.00 0.00 +ATOM 1428 OG SER E 96 33.508 44.671 23.060 1.00 0.00 O +ATOM 1429 HG SER E 96 34.270 44.937 22.469 1.00 0.00 +ATOM 1430 C SER E 96 32.688 43.141 25.540 1.00 0.00 C +ATOM 1431 O SER E 96 33.420 42.378 26.189 1.00 0.00 O +ATOM 1432 N LEU E 97 32.266 44.295 25.999 1.00 0.00 N +ATOM 1433 H LEU E 97 31.735 44.877 25.384 1.00 0.00 +ATOM 1434 CA LEU E 97 32.523 44.785 27.354 1.00 0.00 C +ATOM 1435 HA LEU E 97 33.466 44.502 27.528 1.00 0.00 +ATOM 1436 CB LEU E 97 32.503 46.296 27.508 1.00 0.00 C +ATOM 1437 HB1 LEU E 97 32.827 46.483 28.435 1.00 0.00 +ATOM 1438 HB2 LEU E 97 31.544 46.569 27.428 1.00 0.00 +ATOM 1439 CG LEU E 97 33.258 47.245 26.627 1.00 0.00 C +ATOM 1440 HG LEU E 97 32.910 47.042 25.712 1.00 0.00 +ATOM 1441 CD1 LEU E 97 32.991 48.690 27.092 1.00 0.00 C +ATOM 1442 HD11 LEU E 97 33.493 49.327 26.507 1.00 0.00 +ATOM 1443 HD12 LEU E 97 32.012 48.884 27.032 1.00 0.00 +ATOM 1444 HD13 LEU E 97 33.295 48.797 28.039 1.00 0.00 +ATOM 1445 CD2 LEU E 97 34.779 47.040 26.592 1.00 0.00 C +ATOM 1446 HD21 LEU E 97 35.192 47.716 25.981 1.00 0.00 +ATOM 1447 HD22 LEU E 97 35.152 47.151 27.513 1.00 0.00 +ATOM 1448 HD23 LEU E 97 34.984 46.120 26.258 1.00 0.00 +ATOM 1449 C LEU E 97 31.461 44.165 28.308 1.00 0.00 C +ATOM 1450 O LEU E 97 31.881 43.764 29.377 1.00 0.00 O +ATOM 1451 N THR E 98 30.283 44.224 27.781 1.00 0.00 N +ATOM 1452 H THR E 98 30.246 44.601 26.855 1.00 0.00 +ATOM 1453 CA THR E 98 29.002 43.820 28.343 1.00 0.00 C +ATOM 1454 HA THR E 98 29.174 43.656 29.314 1.00 0.00 +ATOM 1455 CB THR E 98 28.074 45.008 27.806 1.00 0.00 C +ATOM 1456 HB THR E 98 28.265 45.279 26.862 1.00 0.00 +ATOM 1457 CG2 THR E 98 26.606 44.711 27.680 1.00 0.00 C +ATOM 1458 HG21 THR E 98 26.130 45.521 27.338 1.00 0.00 +ATOM 1459 HG22 THR E 98 26.473 43.952 27.042 1.00 0.00 +ATOM 1460 HG23 THR E 98 26.238 44.462 28.576 1.00 0.00 +ATOM 1461 OG1 THR E 98 28.344 46.110 28.731 1.00 0.00 O +ATOM 1462 HG1 THR E 98 27.799 46.907 28.469 1.00 0.00 +ATOM 1463 C THR E 98 28.396 42.470 28.011 1.00 0.00 C +ATOM 1464 O THR E 98 27.506 41.908 28.678 1.00 0.00 O +ATOM 1465 N ILE E 99 28.859 41.941 26.894 1.00 0.00 N +ATOM 1466 H ILE E 99 29.532 42.490 26.399 1.00 0.00 +ATOM 1467 CA ILE E 99 28.515 40.657 26.287 1.00 0.00 C +ATOM 1468 HA ILE E 99 29.113 40.488 25.504 1.00 0.00 +ATOM 1469 CB ILE E 99 28.772 39.475 27.274 1.00 0.00 C +ATOM 1470 HB ILE E 99 28.094 39.618 27.995 1.00 0.00 +ATOM 1471 CG2 ILE E 99 28.567 38.045 26.680 1.00 0.00 C +ATOM 1472 HG21 ILE E 99 28.754 37.361 27.385 1.00 0.00 +ATOM 1473 HG22 ILE E 99 27.623 37.948 26.364 1.00 0.00 +ATOM 1474 HG23 ILE E 99 29.192 37.911 25.911 1.00 0.00 +ATOM 1475 CG1 ILE E 99 30.224 39.514 27.803 1.00 0.00 C +ATOM 1476 HG11 ILE E 99 30.268 38.995 28.656 1.00 0.00 +ATOM 1477 HG12 ILE E 99 30.476 40.466 27.979 1.00 0.00 +ATOM 1478 CD ILE E 99 31.224 38.893 26.761 1.00 0.00 C +ATOM 1479 HD1 ILE E 99 32.154 38.931 27.128 1.00 0.00 +ATOM 1480 HD2 ILE E 99 30.974 37.941 26.585 1.00 0.00 +ATOM 1481 HD3 ILE E 99 31.181 39.412 25.907 1.00 0.00 +ATOM 1482 C ILE E 99 27.101 40.784 25.757 1.00 0.00 C +ATOM 1483 O ILE E 99 26.403 39.755 25.711 1.00 0.00 O +ATOM 1484 N ASN E 100 26.730 42.022 25.370 1.00 0.00 N +ATOM 1485 H ASN E 100 27.341 42.813 25.407 1.00 0.00 +ATOM 1486 CA ASN E 100 25.331 42.098 24.885 1.00 0.00 C +ATOM 1487 HA ASN E 100 24.807 41.361 25.311 1.00 0.00 +ATOM 1488 CB ASN E 100 24.603 43.314 25.390 1.00 0.00 C +ATOM 1489 HB1 ASN E 100 24.824 44.095 24.805 1.00 0.00 +ATOM 1490 HB2 ASN E 100 24.896 43.506 26.327 1.00 0.00 +ATOM 1491 CG ASN E 100 23.095 43.052 25.360 1.00 0.00 C +ATOM 1492 OD1 ASN E 100 22.608 41.923 25.273 1.00 0.00 O +ATOM 1493 ND2 ASN E 100 22.339 44.145 25.401 1.00 0.00 N +ATOM 1494 HD21 ASN E 100 22.767 45.048 25.447 1.00 0.00 +ATOM 1495 HD22 ASN E 100 21.342 44.064 25.385 1.00 0.00 +ATOM 1496 C ASN E 100 25.309 41.871 23.367 1.00 0.00 C +ATOM 1497 O ASN E 100 26.269 42.144 22.634 1.00 0.00 O +ATOM 1498 N ASN E 101 24.152 41.320 22.972 1.00 0.00 N +ATOM 1499 H ASN E 101 23.447 41.116 23.652 1.00 0.00 +ATOM 1500 CA ASN E 101 23.897 41.005 21.527 1.00 0.00 C +ATOM 1501 HA ASN E 101 23.030 40.540 21.345 1.00 0.00 +ATOM 1502 CB ASN E 101 23.928 42.398 20.881 1.00 0.00 C +ATOM 1503 HB1 ASN E 101 23.941 42.297 19.886 1.00 0.00 +ATOM 1504 HB2 ASN E 101 24.754 42.878 21.178 1.00 0.00 +ATOM 1505 CG ASN E 101 22.704 43.225 21.279 1.00 0.00 C +ATOM 1506 OD1 ASN E 101 21.605 42.661 21.392 1.00 0.00 O +ATOM 1507 ND2 ASN E 101 22.959 44.512 21.442 1.00 0.00 N +ATOM 1508 HD21 ASN E 101 23.887 44.859 21.305 1.00 0.00 +ATOM 1509 HD22 ASN E 101 22.224 45.138 21.703 1.00 0.00 +ATOM 1510 C ASN E 101 24.932 40.005 21.005 1.00 0.00 C +ATOM 1511 O ASN E 101 25.644 40.199 19.989 1.00 0.00 O +ATOM 1512 N ASP E 102 25.038 38.914 21.735 1.00 0.00 N +ATOM 1513 H ASP E 102 24.391 38.863 22.496 1.00 0.00 +ATOM 1514 CA ASP E 102 25.922 37.781 21.630 1.00 0.00 C +ATOM 1515 HA ASP E 102 26.742 38.208 21.249 1.00 0.00 +ATOM 1516 CB ASP E 102 26.083 37.115 23.014 1.00 0.00 C +ATOM 1517 HB1 ASP E 102 25.410 36.381 23.107 1.00 0.00 +ATOM 1518 HB2 ASP E 102 25.932 37.798 23.729 1.00 0.00 +ATOM 1519 CG ASP E 102 27.454 36.524 23.211 1.00 0.00 C +ATOM 1520 OD1 ASP E 102 28.320 36.807 22.372 1.00 0.00 O +ATOM 1521 OD2 ASP E 102 27.683 35.780 24.156 1.00 0.00 O +ATOM 1522 C ASP E 102 25.436 36.685 20.702 1.00 0.00 C +ATOM 1523 O ASP E 102 25.346 35.570 21.211 1.00 0.00 O +ATOM 1524 N ILE E 103 25.161 37.049 19.481 1.00 0.00 N +ATOM 1525 H ILE E 103 25.270 38.012 19.234 1.00 0.00 +ATOM 1526 CA ILE E 103 24.698 36.109 18.450 1.00 0.00 C +ATOM 1527 HA ILE E 103 24.758 35.188 18.835 1.00 0.00 +ATOM 1528 CB ILE E 103 23.195 36.317 18.058 1.00 0.00 C +ATOM 1529 HB ILE E 103 22.604 36.486 18.847 1.00 0.00 +ATOM 1530 CG2 ILE E 103 23.109 37.571 17.128 1.00 0.00 C +ATOM 1531 HG21 ILE E 103 22.157 37.725 16.863 1.00 0.00 +ATOM 1532 HG22 ILE E 103 23.453 38.373 17.617 1.00 0.00 +ATOM 1533 HG23 ILE E 103 23.662 37.417 16.309 1.00 0.00 +ATOM 1534 CG1 ILE E 103 22.662 35.018 17.415 1.00 0.00 C +ATOM 1535 HG11 ILE E 103 23.053 34.248 17.919 1.00 0.00 +ATOM 1536 HG12 ILE E 103 22.983 34.994 16.468 1.00 0.00 +ATOM 1537 CD ILE E 103 21.130 34.834 17.394 1.00 0.00 C +ATOM 1538 HD1 ILE E 103 20.905 33.963 16.957 1.00 0.00 +ATOM 1539 HD2 ILE E 103 20.781 34.836 18.331 1.00 0.00 +ATOM 1540 HD3 ILE E 103 20.711 35.583 16.881 1.00 0.00 +ATOM 1541 C ILE E 103 25.649 36.338 17.236 1.00 0.00 C +ATOM 1542 O ILE E 103 26.089 37.443 16.949 1.00 0.00 O +ATOM 1543 N THR E 104 25.942 35.231 16.582 1.00 0.00 N +ATOM 1544 H THR E 104 25.532 34.390 16.936 1.00 0.00 +ATOM 1545 CA THR E 104 26.774 35.086 15.430 1.00 0.00 C +ATOM 1546 HA THR E 104 26.702 35.980 14.988 1.00 0.00 +ATOM 1547 CB THR E 104 28.289 34.858 15.744 1.00 0.00 C +ATOM 1548 HB THR E 104 28.392 34.259 16.538 1.00 0.00 +ATOM 1549 CG2 THR E 104 29.056 34.256 14.544 1.00 0.00 C +ATOM 1550 HG21 THR E 104 30.016 34.129 14.792 1.00 0.00 +ATOM 1551 HG22 THR E 104 28.655 33.373 14.301 1.00 0.00 +ATOM 1552 HG23 THR E 104 28.993 34.877 13.763 1.00 0.00 +ATOM 1553 OG1 THR E 104 28.875 36.172 16.012 1.00 0.00 O +ATOM 1554 HG1 THR E 104 29.848 36.067 16.218 1.00 0.00 +ATOM 1555 C THR E 104 26.187 33.977 14.554 1.00 0.00 C +ATOM 1556 O THR E 104 25.868 32.924 15.095 1.00 0.00 O +ATOM 1557 N LEU E 105 26.083 34.290 13.274 1.00 0.00 N +ATOM 1558 H LEU E 105 26.394 35.185 12.955 1.00 0.00 +ATOM 1559 CA LEU E 105 25.507 33.322 12.306 1.00 0.00 C +ATOM 1560 HA LEU E 105 25.072 32.558 12.783 1.00 0.00 +ATOM 1561 CB LEU E 105 24.410 33.979 11.490 1.00 0.00 C +ATOM 1562 HB1 LEU E 105 24.227 33.387 10.705 1.00 0.00 +ATOM 1563 HB2 LEU E 105 24.763 34.858 11.169 1.00 0.00 +ATOM 1564 CG LEU E 105 23.082 34.248 12.173 1.00 0.00 C +ATOM 1565 HG LEU E 105 23.282 34.528 13.112 1.00 0.00 +ATOM 1566 CD1 LEU E 105 22.353 35.370 11.445 1.00 0.00 C +ATOM 1567 HD11 LEU E 105 21.478 35.547 11.896 1.00 0.00 +ATOM 1568 HD12 LEU E 105 22.912 36.199 11.466 1.00 0.00 +ATOM 1569 HD13 LEU E 105 22.191 35.101 10.496 1.00 0.00 +ATOM 1570 CD2 LEU E 105 22.198 32.997 12.248 1.00 0.00 C +ATOM 1571 HD21 LEU E 105 21.338 33.224 12.704 1.00 0.00 +ATOM 1572 HD22 LEU E 105 22.008 32.667 11.323 1.00 0.00 +ATOM 1573 HD23 LEU E 105 22.672 32.284 12.765 1.00 0.00 +ATOM 1574 C LEU E 105 26.665 32.815 11.456 1.00 0.00 C +ATOM 1575 O LEU E 105 27.467 33.686 11.035 1.00 0.00 O +ATOM 1576 N LEU E 106 26.672 31.510 11.311 1.00 0.00 N +ATOM 1577 H LEU E 106 25.962 30.940 11.725 1.00 0.00 +ATOM 1578 CA LEU E 106 27.768 30.912 10.513 1.00 0.00 C +ATOM 1579 HA LEU E 106 28.441 31.613 10.277 1.00 0.00 +ATOM 1580 CB LEU E 106 28.473 29.859 11.369 1.00 0.00 C +ATOM 1581 HB1 LEU E 106 29.188 29.477 10.783 1.00 0.00 +ATOM 1582 HB2 LEU E 106 27.782 29.159 11.551 1.00 0.00 +ATOM 1583 CG LEU E 106 29.150 30.080 12.701 1.00 0.00 C +ATOM 1584 HG LEU E 106 28.446 30.258 13.389 1.00 0.00 +ATOM 1585 CD1 LEU E 106 29.966 28.841 13.068 1.00 0.00 C +ATOM 1586 HD11 LEU E 106 30.415 28.986 13.950 1.00 0.00 +ATOM 1587 HD12 LEU E 106 29.359 28.048 13.129 1.00 0.00 +ATOM 1588 HD13 LEU E 106 30.658 28.677 12.365 1.00 0.00 +ATOM 1589 CD2 LEU E 106 30.120 31.260 12.582 1.00 0.00 C +ATOM 1590 HD21 LEU E 106 30.571 31.411 13.462 1.00 0.00 +ATOM 1591 HD22 LEU E 106 30.808 31.057 11.885 1.00 0.00 +ATOM 1592 HD23 LEU E 106 29.614 32.082 12.322 1.00 0.00 +ATOM 1593 C LEU E 106 27.172 30.338 9.205 1.00 0.00 C +ATOM 1594 O LEU E 106 26.160 29.610 9.329 1.00 0.00 O +ATOM 1595 N LYS E 107 27.761 30.701 8.056 1.00 0.00 N +ATOM 1596 H LYS E 107 28.534 31.336 8.051 1.00 0.00 +ATOM 1597 CA LYS E 107 27.235 30.136 6.804 1.00 0.00 C +ATOM 1598 HA LYS E 107 26.338 29.772 7.054 1.00 0.00 +ATOM 1599 CB LYS E 107 26.904 31.136 5.718 1.00 0.00 C +ATOM 1600 HB1 LYS E 107 27.746 31.444 5.275 1.00 0.00 +ATOM 1601 HB2 LYS E 107 26.430 31.921 6.116 1.00 0.00 +ATOM 1602 CG LYS E 107 25.997 30.424 4.702 1.00 0.00 C +ATOM 1603 HG1 LYS E 107 25.170 30.143 5.188 1.00 0.00 +ATOM 1604 HG2 LYS E 107 26.488 29.613 4.383 1.00 0.00 +ATOM 1605 CD LYS E 107 25.524 31.119 3.470 1.00 0.00 C +ATOM 1606 HD1 LYS E 107 25.467 32.089 3.707 1.00 0.00 +ATOM 1607 HD2 LYS E 107 24.606 30.765 3.291 1.00 0.00 +ATOM 1608 CE LYS E 107 26.274 31.041 2.165 1.00 0.00 C +ATOM 1609 HE1 LYS E 107 26.487 30.082 1.980 1.00 0.00 +ATOM 1610 HE2 LYS E 107 27.124 31.559 2.258 1.00 0.00 +ATOM 1611 NZ LYS E 107 25.514 31.590 0.991 1.00 0.00 N +ATOM 1612 HZ1 LYS E 107 26.071 31.505 0.165 1.00 0.00 +ATOM 1613 HZ2 LYS E 107 24.664 31.076 0.874 1.00 0.00 +ATOM 1614 HZ3 LYS E 107 25.302 32.554 1.153 1.00 0.00 +ATOM 1615 C LYS E 107 28.162 29.026 6.326 1.00 0.00 C +ATOM 1616 O LYS E 107 29.376 29.157 6.146 1.00 0.00 O +ATOM 1617 N LEU E 108 27.580 27.851 6.159 1.00 0.00 N +ATOM 1618 H LEU E 108 26.596 27.777 6.320 1.00 0.00 +ATOM 1619 CA LEU E 108 28.320 26.646 5.745 1.00 0.00 C +ATOM 1620 HA LEU E 108 29.197 26.801 6.201 1.00 0.00 +ATOM 1621 CB LEU E 108 27.592 25.384 6.175 1.00 0.00 C +ATOM 1622 HB1 LEU E 108 28.203 24.619 5.969 1.00 0.00 +ATOM 1623 HB2 LEU E 108 26.773 25.319 5.605 1.00 0.00 +ATOM 1624 CG LEU E 108 27.126 25.166 7.582 1.00 0.00 C +ATOM 1625 HG LEU E 108 26.411 25.812 7.850 1.00 0.00 +ATOM 1626 CD1 LEU E 108 26.589 23.745 7.651 1.00 0.00 C +ATOM 1627 HD11 LEU E 108 26.265 23.556 8.578 1.00 0.00 +ATOM 1628 HD12 LEU E 108 25.832 23.643 7.006 1.00 0.00 +ATOM 1629 HD13 LEU E 108 27.317 23.102 7.414 1.00 0.00 +ATOM 1630 CD2 LEU E 108 28.362 25.316 8.484 1.00 0.00 C +ATOM 1631 HD21 LEU E 108 28.097 25.178 9.438 1.00 0.00 +ATOM 1632 HD22 LEU E 108 29.047 24.635 8.226 1.00 0.00 +ATOM 1633 HD23 LEU E 108 28.746 26.233 8.374 1.00 0.00 +ATOM 1634 C LEU E 108 28.532 26.481 4.248 1.00 0.00 C +ATOM 1635 O LEU E 108 27.618 26.749 3.458 1.00 0.00 O +ATOM 1636 N SER E 109 29.706 25.954 3.968 1.00 0.00 N +ATOM 1637 H SER E 109 30.303 25.722 4.736 1.00 0.00 +ATOM 1638 CA SER E 109 30.205 25.681 2.612 1.00 0.00 C +ATOM 1639 HA SER E 109 29.929 26.430 2.010 1.00 0.00 +ATOM 1640 CB SER E 109 31.728 25.617 2.652 1.00 0.00 C +ATOM 1641 HB1 SER E 109 32.061 24.712 2.387 1.00 0.00 +ATOM 1642 HB2 SER E 109 32.078 25.848 3.560 1.00 0.00 +ATOM 1643 OG SER E 109 32.222 26.567 1.725 1.00 0.00 O +ATOM 1644 HG SER E 109 33.222 26.548 1.729 1.00 0.00 +ATOM 1645 C SER E 109 29.578 24.394 2.082 1.00 0.00 C +ATOM 1646 O SER E 109 29.031 24.153 0.967 1.00 0.00 O +ATOM 1647 N THR E 110 29.649 23.493 3.070 1.00 0.00 N +ATOM 1648 H THR E 110 30.082 23.707 3.946 1.00 0.00 +ATOM 1649 CA THR E 110 29.055 22.165 2.801 1.00 0.00 C +ATOM 1650 HA THR E 110 28.862 22.069 1.825 1.00 0.00 +ATOM 1651 CB THR E 110 30.062 21.014 3.156 1.00 0.00 C +ATOM 1652 HB THR E 110 30.038 20.716 4.110 1.00 0.00 +ATOM 1653 CG2 THR E 110 29.722 19.805 2.252 1.00 0.00 C +ATOM 1654 HG21 THR E 110 30.348 19.052 2.454 1.00 0.00 +ATOM 1655 HG22 THR E 110 28.782 19.513 2.426 1.00 0.00 +ATOM 1656 HG23 THR E 110 29.817 20.069 1.292 1.00 0.00 +ATOM 1657 OG1 THR E 110 31.443 21.495 3.058 1.00 0.00 O +ATOM 1658 HG1 THR E 110 32.072 20.752 3.287 1.00 0.00 +ATOM 1659 C THR E 110 27.725 22.123 3.548 1.00 0.00 C +ATOM 1660 O THR E 110 27.782 22.216 4.771 1.00 0.00 O +ATOM 1661 N ALA E 111 26.632 22.008 2.835 1.00 0.00 N +ATOM 1662 H ALA E 111 26.703 21.961 1.839 1.00 0.00 +ATOM 1663 CA ALA E 111 25.311 21.946 3.460 1.00 0.00 C +ATOM 1664 HA ALA E 111 25.196 22.781 3.998 1.00 0.00 +ATOM 1665 CB ALA E 111 24.196 21.916 2.451 1.00 0.00 C +ATOM 1666 HB1 ALA E 111 23.317 21.874 2.926 1.00 0.00 +ATOM 1667 HB2 ALA E 111 24.232 22.743 1.890 1.00 0.00 +ATOM 1668 HB3 ALA E 111 24.297 21.111 1.866 1.00 0.00 +ATOM 1669 C ALA E 111 25.278 20.658 4.284 1.00 0.00 C +ATOM 1670 O ALA E 111 25.852 19.651 3.829 1.00 0.00 O +ATOM 1671 N ALA E 112 24.621 20.718 5.438 1.00 0.00 N +ATOM 1672 H ALA E 112 24.179 21.565 5.735 1.00 0.00 +ATOM 1673 CA ALA E 112 24.562 19.507 6.264 1.00 0.00 C +ATOM 1674 HA ALA E 112 25.420 19.018 6.108 1.00 0.00 +ATOM 1675 CB ALA E 112 24.497 19.800 7.743 1.00 0.00 C +ATOM 1676 HB1 ALA E 112 24.459 18.940 8.252 1.00 0.00 +ATOM 1677 HB2 ALA E 112 25.310 20.314 8.017 1.00 0.00 +ATOM 1678 HB3 ALA E 112 23.679 20.341 7.940 1.00 0.00 +ATOM 1679 C ALA E 112 23.328 18.710 5.837 1.00 0.00 C +ATOM 1680 O ALA E 112 22.270 19.257 5.533 1.00 0.00 O +ATOM 1681 N SER E 113 23.527 17.426 5.864 1.00 0.00 N +ATOM 1682 H SER E 113 24.434 17.120 6.154 1.00 0.00 +ATOM 1683 CA SER E 113 22.579 16.398 5.520 1.00 0.00 C +ATOM 1684 HA SER E 113 22.012 16.821 4.813 1.00 0.00 +ATOM 1685 CB SER E 113 23.401 15.178 5.074 1.00 0.00 C +ATOM 1686 HB1 SER E 113 22.810 14.511 4.621 1.00 0.00 +ATOM 1687 HB2 SER E 113 23.840 14.751 5.864 1.00 0.00 +ATOM 1688 OG SER E 113 24.435 15.484 4.158 1.00 0.00 O +ATOM 1689 HG SER E 113 24.924 14.646 3.915 1.00 0.00 +ATOM 1690 C SER E 113 21.628 15.978 6.644 1.00 0.00 C +ATOM 1691 O SER E 113 21.906 15.098 7.496 1.00 0.00 O +ATOM 1692 N PHE E 114 20.440 16.551 6.693 1.00 0.00 N +ATOM 1693 H PHE E 114 20.199 17.254 6.024 1.00 0.00 +ATOM 1694 CA PHE E 114 19.470 16.160 7.726 1.00 0.00 C +ATOM 1695 HA PHE E 114 19.780 16.504 8.612 1.00 0.00 +ATOM 1696 CB PHE E 114 18.105 16.806 7.585 1.00 0.00 C +ATOM 1697 HB1 PHE E 114 17.437 16.321 8.150 1.00 0.00 +ATOM 1698 HB2 PHE E 114 17.813 16.783 6.629 1.00 0.00 +ATOM 1699 CG PHE E 114 18.243 18.248 8.057 1.00 0.00 C +ATOM 1700 CD1 PHE E 114 19.544 18.775 8.141 1.00 0.00 C +ATOM 1701 HD1 PHE E 114 20.314 18.187 7.896 1.00 0.00 +ATOM 1702 CE1 PHE E 114 19.802 20.053 8.542 1.00 0.00 C +ATOM 1703 HE1 PHE E 114 20.732 20.420 8.579 1.00 0.00 +ATOM 1704 CZ PHE E 114 18.697 20.813 8.896 1.00 0.00 C +ATOM 1705 HZ PHE E 114 18.840 21.753 9.205 1.00 0.00 +ATOM 1706 CE2 PHE E 114 17.382 20.313 8.838 1.00 0.00 C +ATOM 1707 HE2 PHE E 114 16.614 20.890 9.117 1.00 0.00 +ATOM 1708 CD2 PHE E 114 17.152 19.013 8.391 1.00 0.00 C +ATOM 1709 HD2 PHE E 114 16.224 18.649 8.316 1.00 0.00 +ATOM 1710 C PHE E 114 19.437 14.648 7.676 1.00 0.00 C +ATOM 1711 O PHE E 114 19.458 14.082 6.596 1.00 0.00 O +ATOM 1712 N SER E 115 19.457 14.075 8.850 1.00 0.00 N +ATOM 1713 H SER E 115 19.482 14.680 9.645 1.00 0.00 +ATOM 1714 CA SER E 115 19.446 12.648 9.116 1.00 0.00 C +ATOM 1715 HA SER E 115 19.131 12.281 8.241 1.00 0.00 +ATOM 1716 CB SER E 115 20.755 11.942 9.334 1.00 0.00 C +ATOM 1717 HB1 SER E 115 21.125 11.642 8.455 1.00 0.00 +ATOM 1718 HB2 SER E 115 20.614 11.148 9.925 1.00 0.00 +ATOM 1719 OG SER E 115 21.765 12.662 9.927 1.00 0.00 O +ATOM 1720 HG SER E 115 22.577 12.086 10.016 1.00 0.00 +ATOM 1721 C SER E 115 18.555 12.427 10.357 1.00 0.00 C +ATOM 1722 O SER E 115 17.750 13.296 10.668 1.00 0.00 O +ATOM 1723 N GLN E 116 18.770 11.268 10.915 1.00 0.00 N +ATOM 1724 H GLN E 116 19.447 10.653 10.511 1.00 0.00 +ATOM 1725 CA GLN E 116 18.048 10.841 12.116 1.00 0.00 C +ATOM 1726 HA GLN E 116 17.086 11.073 11.976 1.00 0.00 +ATOM 1727 CB GLN E 116 18.164 9.337 12.324 1.00 0.00 C +ATOM 1728 HB1 GLN E 116 18.206 9.137 13.303 1.00 0.00 +ATOM 1729 HB2 GLN E 116 18.994 9.001 11.879 1.00 0.00 +ATOM 1730 CG GLN E 116 16.927 8.664 11.703 1.00 0.00 C +ATOM 1731 HG1 GLN E 116 17.032 8.598 10.711 1.00 0.00 +ATOM 1732 HG2 GLN E 116 16.104 9.191 11.916 1.00 0.00 +ATOM 1733 CD GLN E 116 16.815 7.268 12.304 1.00 0.00 C +ATOM 1734 OE1 GLN E 116 16.602 6.294 11.581 1.00 0.00 O +ATOM 1735 NE2 GLN E 116 17.028 7.223 13.625 1.00 0.00 N +ATOM 1736 HE21 GLN E 116 17.239 8.062 14.126 1.00 0.00 +ATOM 1737 HE22 GLN E 116 16.976 6.350 14.110 1.00 0.00 +ATOM 1738 C GLN E 116 18.672 11.565 13.322 1.00 0.00 C +ATOM 1739 O GLN E 116 17.988 11.906 14.298 1.00 0.00 O +ATOM 1740 N THR E 117 19.960 11.761 13.156 1.00 0.00 N +ATOM 1741 H THR E 117 20.354 11.435 12.297 1.00 0.00 +ATOM 1742 CA THR E 117 20.868 12.397 14.083 1.00 0.00 C +ATOM 1743 HA THR E 117 20.238 12.476 14.855 1.00 0.00 +ATOM 1744 CB THR E 117 22.154 11.507 14.376 1.00 0.00 C +ATOM 1745 HB THR E 117 22.827 11.986 14.940 1.00 0.00 +ATOM 1746 CG2 THR E 117 21.724 10.210 15.072 1.00 0.00 C +ATOM 1747 HG21 THR E 117 22.530 9.648 15.258 1.00 0.00 +ATOM 1748 HG22 THR E 117 21.266 10.430 15.933 1.00 0.00 +ATOM 1749 HG23 THR E 117 21.096 9.706 14.479 1.00 0.00 +ATOM 1750 OG1 THR E 117 22.886 11.213 13.148 1.00 0.00 O +ATOM 1751 HG1 THR E 117 23.687 10.654 13.363 1.00 0.00 +ATOM 1752 C THR E 117 21.255 13.827 13.780 1.00 0.00 C +ATOM 1753 O THR E 117 21.958 14.376 14.632 1.00 0.00 O +ATOM 1754 N VAL E 118 20.835 14.406 12.714 1.00 0.00 N +ATOM 1755 H VAL E 118 20.273 13.854 12.098 1.00 0.00 +ATOM 1756 CA VAL E 118 21.093 15.795 12.302 1.00 0.00 C +ATOM 1757 HA VAL E 118 21.475 16.373 13.023 1.00 0.00 +ATOM 1758 CB VAL E 118 22.190 15.814 11.265 1.00 0.00 C +ATOM 1759 HB VAL E 118 21.850 15.299 10.478 1.00 0.00 +ATOM 1760 CG1 VAL E 118 22.501 17.265 10.876 1.00 0.00 C +ATOM 1761 HG11 VAL E 118 23.228 17.278 10.189 1.00 0.00 +ATOM 1762 HG12 VAL E 118 21.679 17.693 10.500 1.00 0.00 +ATOM 1763 HG13 VAL E 118 22.799 17.771 11.686 1.00 0.00 +ATOM 1764 CG2 VAL E 118 23.450 15.101 11.715 1.00 0.00 C +ATOM 1765 HG21 VAL E 118 24.136 15.147 10.989 1.00 0.00 +ATOM 1766 HG22 VAL E 118 23.806 15.541 12.539 1.00 0.00 +ATOM 1767 HG23 VAL E 118 23.239 14.144 11.913 1.00 0.00 +ATOM 1768 C VAL E 118 19.716 16.352 11.912 1.00 0.00 C +ATOM 1769 O VAL E 118 18.924 15.643 11.244 1.00 0.00 O +ATOM 1770 N SER E 119 19.316 17.502 12.390 1.00 0.00 N +ATOM 1771 H SER E 119 19.941 17.992 12.998 1.00 0.00 +ATOM 1772 CA SER E 119 18.030 18.124 12.105 1.00 0.00 C +ATOM 1773 HA SER E 119 17.853 17.899 11.147 1.00 0.00 +ATOM 1774 CB SER E 119 16.744 17.649 12.681 1.00 0.00 C +ATOM 1775 HB1 SER E 119 16.069 17.564 11.948 1.00 0.00 +ATOM 1776 HB2 SER E 119 16.422 18.313 13.356 1.00 0.00 +ATOM 1777 OG SER E 119 16.834 16.375 13.337 1.00 0.00 O +ATOM 1778 HG SER E 119 15.936 16.122 13.697 1.00 0.00 +ATOM 1779 C SER E 119 18.292 19.553 12.659 1.00 0.00 C +ATOM 1780 O SER E 119 19.385 19.794 13.216 1.00 0.00 O +ATOM 1781 N ALA E 120 17.257 20.330 12.485 1.00 0.00 N +ATOM 1782 H ALA E 120 16.413 19.993 12.067 1.00 0.00 +ATOM 1783 CA ALA E 120 17.390 21.712 12.929 1.00 0.00 C +ATOM 1784 HA ALA E 120 18.311 21.863 13.287 1.00 0.00 +ATOM 1785 CB ALA E 120 17.268 22.663 11.766 1.00 0.00 C +ATOM 1786 HB1 ALA E 120 17.362 23.603 12.093 1.00 0.00 +ATOM 1787 HB2 ALA E 120 17.988 22.468 11.099 1.00 0.00 +ATOM 1788 HB3 ALA E 120 16.373 22.548 11.334 1.00 0.00 +ATOM 1789 C ALA E 120 16.387 21.937 14.047 1.00 0.00 C +ATOM 1790 O ALA E 120 15.429 21.169 14.369 1.00 0.00 O +ATOM 1791 N VAL E 121 16.765 23.060 14.668 1.00 0.00 N +ATOM 1792 H VAL E 121 17.560 23.572 14.342 1.00 0.00 +ATOM 1793 CA VAL E 121 15.994 23.544 15.848 1.00 0.00 C +ATOM 1794 HA VAL E 121 15.526 22.788 16.305 1.00 0.00 +ATOM 1795 CB VAL E 121 16.993 24.235 16.829 1.00 0.00 C +ATOM 1796 HB VAL E 121 17.850 23.720 16.832 1.00 0.00 +ATOM 1797 CG1 VAL E 121 17.273 25.701 16.399 1.00 0.00 C +ATOM 1798 HG11 VAL E 121 17.914 26.120 17.042 1.00 0.00 +ATOM 1799 HG12 VAL E 121 17.669 25.709 15.481 1.00 0.00 +ATOM 1800 HG13 VAL E 121 16.417 26.217 16.398 1.00 0.00 +ATOM 1801 CG2 VAL E 121 16.468 24.208 18.236 1.00 0.00 C +ATOM 1802 HG21 VAL E 121 17.123 24.655 18.845 1.00 0.00 +ATOM 1803 HG22 VAL E 121 15.593 24.691 18.275 1.00 0.00 +ATOM 1804 HG23 VAL E 121 16.338 23.260 18.525 1.00 0.00 +ATOM 1805 C VAL E 121 14.954 24.516 15.334 1.00 0.00 C +ATOM 1806 O VAL E 121 15.271 25.238 14.355 1.00 0.00 O +ATOM 1807 N CYS E 122 13.798 24.545 15.982 1.00 0.00 N +ATOM 1808 H CYS E 122 13.593 23.891 16.710 1.00 0.00 +ATOM 1809 CA CYS E 122 12.824 25.584 15.584 1.00 0.00 C +ATOM 1810 HA CYS E 122 12.781 25.565 14.585 1.00 0.00 +ATOM 1811 CB CYS E 122 11.411 25.286 16.080 1.00 0.00 C +ATOM 1812 HB1 CYS E 122 10.920 26.155 16.017 1.00 0.00 +ATOM 1813 HB2 CYS E 122 11.516 25.032 17.041 1.00 0.00 +ATOM 1814 SG CYS E 122 10.624 23.990 15.117 1.00 0.00 S +ATOM 1815 HG CYS E 122 9.704 23.824 15.471 1.00 0.00 +ATOM 1816 C CYS E 122 13.326 26.949 16.142 1.00 0.00 C +ATOM 1817 O CYS E 122 13.822 27.045 17.285 1.00 0.00 O +ATOM 1818 N LEU E 123 13.259 28.053 15.444 1.00 0.00 N +ATOM 1819 H LEU E 123 12.888 27.978 14.518 1.00 0.00 +ATOM 1820 CA LEU E 123 13.672 29.387 15.880 1.00 0.00 C +ATOM 1821 HA LEU E 123 14.391 29.362 16.575 1.00 0.00 +ATOM 1822 CB LEU E 123 14.244 30.151 14.685 1.00 0.00 C +ATOM 1823 HB1 LEU E 123 13.816 31.053 14.731 1.00 0.00 +ATOM 1824 HB2 LEU E 123 13.904 29.661 13.883 1.00 0.00 +ATOM 1825 CG LEU E 123 15.687 30.448 14.347 1.00 0.00 C +ATOM 1826 HG LEU E 123 16.020 29.627 13.883 1.00 0.00 +ATOM 1827 CD1 LEU E 123 15.677 31.740 13.514 1.00 0.00 C +ATOM 1828 HD11 LEU E 123 16.614 31.982 13.263 1.00 0.00 +ATOM 1829 HD12 LEU E 123 15.136 31.598 12.685 1.00 0.00 +ATOM 1830 HD13 LEU E 123 15.274 32.480 14.052 1.00 0.00 +ATOM 1831 CD2 LEU E 123 16.645 30.673 15.531 1.00 0.00 C +ATOM 1832 HD21 LEU E 123 17.564 30.860 15.185 1.00 0.00 +ATOM 1833 HD22 LEU E 123 16.328 31.452 16.073 1.00 0.00 +ATOM 1834 HD23 LEU E 123 16.665 29.854 16.104 1.00 0.00 +ATOM 1835 C LEU E 123 12.361 29.997 16.397 1.00 0.00 C +ATOM 1836 O LEU E 123 11.372 29.630 15.731 1.00 0.00 O +ATOM 1837 N PRO E 124 12.327 30.787 17.455 1.00 0.00 N +ATOM 1838 CD PRO E 124 13.451 31.271 18.250 1.00 0.00 C +ATOM 1839 HD1 PRO E 124 14.192 31.578 17.653 1.00 0.00 +ATOM 1840 HD2 PRO E 124 13.787 30.547 18.852 1.00 0.00 +ATOM 1841 CG PRO E 124 12.820 32.434 19.037 1.00 0.00 C +ATOM 1842 HG1 PRO E 124 12.848 33.285 18.513 1.00 0.00 +ATOM 1843 HG2 PRO E 124 13.277 32.568 19.916 1.00 0.00 +ATOM 1844 CB PRO E 124 11.407 32.011 19.253 1.00 0.00 C +ATOM 1845 HB1 PRO E 124 10.822 32.799 19.445 1.00 0.00 +ATOM 1846 HB2 PRO E 124 11.340 31.355 20.005 1.00 0.00 +ATOM 1847 CA PRO E 124 11.076 31.368 17.902 1.00 0.00 C +ATOM 1848 HA PRO E 124 10.358 30.672 17.902 1.00 0.00 +ATOM 1849 C PRO E 124 10.798 32.569 16.998 1.00 0.00 C +ATOM 1850 O PRO E 124 11.506 32.937 16.052 1.00 0.00 O +ATOM 1851 N SER E 125 9.751 33.238 17.443 1.00 0.00 N +ATOM 1852 H SER E 125 9.270 32.850 18.229 1.00 0.00 +ATOM 1853 CA SER E 125 9.227 34.486 16.902 1.00 0.00 C +ATOM 1854 HA SER E 125 9.743 34.745 16.085 1.00 0.00 +ATOM 1855 CB SER E 125 7.753 34.199 16.614 1.00 0.00 C +ATOM 1856 HB1 SER E 125 7.357 33.597 17.308 1.00 0.00 +ATOM 1857 HB2 SER E 125 7.632 33.790 15.709 1.00 0.00 +ATOM 1858 OG SER E 125 7.059 35.435 16.644 1.00 0.00 O +ATOM 1859 HG SER E 125 6.089 35.277 16.458 1.00 0.00 +ATOM 1860 C SER E 125 9.342 35.602 17.971 1.00 0.00 C +ATOM 1861 O SER E 125 8.931 35.398 19.127 1.00 0.00 O +ATOM 1862 N ALA E 126 9.840 36.768 17.632 1.00 0.00 N +ATOM 1863 H ALA E 126 10.126 36.889 16.682 1.00 0.00 +ATOM 1864 CA ALA E 126 10.007 37.894 18.531 1.00 0.00 C +ATOM 1865 HA ALA E 126 10.792 37.604 19.078 1.00 0.00 +ATOM 1866 CB ALA E 126 10.238 39.181 17.697 1.00 0.00 C +ATOM 1867 HB1 ALA E 126 10.354 39.961 18.312 1.00 0.00 +ATOM 1868 HB2 ALA E 126 11.060 39.073 17.138 1.00 0.00 +ATOM 1869 HB3 ALA E 126 9.449 39.339 17.103 1.00 0.00 +ATOM 1870 C ALA E 126 8.856 38.135 19.506 1.00 0.00 C +ATOM 1871 O ALA E 126 9.012 38.505 20.690 1.00 0.00 O +ATOM 1872 N SER E 127 7.683 37.959 18.959 1.00 0.00 N +ATOM 1873 H SER E 127 7.662 37.670 18.002 1.00 0.00 +ATOM 1874 CA SER E 127 6.382 38.152 19.638 1.00 0.00 C +ATOM 1875 HA SER E 127 6.331 39.094 19.969 1.00 0.00 +ATOM 1876 CB SER E 127 5.198 37.944 18.681 1.00 0.00 C +ATOM 1877 HB1 SER E 127 4.351 38.292 19.082 1.00 0.00 +ATOM 1878 HB2 SER E 127 5.087 36.976 18.456 1.00 0.00 +ATOM 1879 OG SER E 127 5.447 38.663 17.461 1.00 0.00 O +ATOM 1880 HG SER E 127 4.679 38.531 16.834 1.00 0.00 +ATOM 1881 C SER E 127 6.340 37.162 20.786 1.00 0.00 C +ATOM 1882 O SER E 127 5.714 37.451 21.788 1.00 0.00 O +ATOM 1883 N ASP E 128 7.015 36.058 20.604 1.00 0.00 N +ATOM 1884 H ASP E 128 7.514 35.925 19.748 1.00 0.00 +ATOM 1885 CA ASP E 128 7.056 35.011 21.629 1.00 0.00 C +ATOM 1886 HA ASP E 128 6.078 34.819 21.709 1.00 0.00 +ATOM 1887 CB ASP E 128 7.864 33.805 21.128 1.00 0.00 C +ATOM 1888 HB1 ASP E 128 8.137 33.204 21.879 1.00 0.00 +ATOM 1889 HB2 ASP E 128 8.675 34.089 20.616 1.00 0.00 +ATOM 1890 CG ASP E 128 6.812 33.144 20.217 1.00 0.00 C +ATOM 1891 OD1 ASP E 128 5.789 33.861 20.085 1.00 0.00 O +ATOM 1892 OD2 ASP E 128 7.054 32.028 19.760 1.00 0.00 O +ATOM 1893 C ASP E 128 7.395 35.387 23.064 1.00 0.00 C +ATOM 1894 O ASP E 128 8.235 36.189 23.453 1.00 0.00 O +ATOM 1895 N ASP E 129 6.616 34.659 23.850 1.00 0.00 N +ATOM 1896 H ASP E 129 5.976 34.012 23.435 1.00 0.00 +ATOM 1897 CA ASP E 129 6.665 34.775 25.320 1.00 0.00 C +ATOM 1898 HA ASP E 129 7.492 35.302 25.517 1.00 0.00 +ATOM 1899 CB ASP E 129 5.367 35.475 25.763 1.00 0.00 C +ATOM 1900 HB1 ASP E 129 4.616 34.815 25.742 1.00 0.00 +ATOM 1901 HB2 ASP E 129 5.169 36.225 25.133 1.00 0.00 +ATOM 1902 CG ASP E 129 5.465 36.042 27.164 1.00 0.00 C +ATOM 1903 OD1 ASP E 129 5.215 35.279 28.127 1.00 0.00 O +ATOM 1904 OD2 ASP E 129 5.783 37.243 27.184 1.00 0.00 O +ATOM 1905 C ASP E 129 6.839 33.444 26.067 1.00 0.00 C +ATOM 1906 O ASP E 129 5.892 32.642 26.159 1.00 0.00 O +ATOM 1907 N PHE E 130 8.046 33.289 26.613 1.00 0.00 N +ATOM 1908 H PHE E 130 8.728 34.013 26.506 1.00 0.00 +ATOM 1909 CA PHE E 130 8.399 32.069 27.374 1.00 0.00 C +ATOM 1910 HA PHE E 130 7.715 31.342 27.317 1.00 0.00 +ATOM 1911 CB PHE E 130 9.571 31.381 26.730 1.00 0.00 C +ATOM 1912 HB1 PHE E 130 9.793 30.601 27.315 1.00 0.00 +ATOM 1913 HB2 PHE E 130 10.325 32.037 26.750 1.00 0.00 +ATOM 1914 CG PHE E 130 9.533 30.847 25.337 1.00 0.00 C +ATOM 1915 CD1 PHE E 130 9.829 31.624 24.218 1.00 0.00 C +ATOM 1916 HD1 PHE E 130 10.060 32.586 24.360 1.00 0.00 +ATOM 1917 CE1 PHE E 130 9.821 31.140 22.922 1.00 0.00 C +ATOM 1918 HE1 PHE E 130 10.050 31.725 22.144 1.00 0.00 +ATOM 1919 CZ PHE E 130 9.481 29.809 22.753 1.00 0.00 C +ATOM 1920 HZ PHE E 130 9.449 29.442 21.823 1.00 0.00 +ATOM 1921 CE2 PHE E 130 9.179 28.949 23.819 1.00 0.00 C +ATOM 1922 HE2 PHE E 130 8.922 27.994 23.668 1.00 0.00 +ATOM 1923 CD2 PHE E 130 9.257 29.506 25.126 1.00 0.00 C +ATOM 1924 HD2 PHE E 130 9.108 28.911 25.916 1.00 0.00 +ATOM 1925 C PHE E 130 8.478 32.492 28.854 1.00 0.00 C +ATOM 1926 O PHE E 130 9.385 33.174 29.321 1.00 0.00 O +ATOM 1927 N ALA E 131 7.458 32.056 29.563 1.00 0.00 N +ATOM 1928 H ALA E 131 6.805 31.487 29.063 1.00 0.00 +ATOM 1929 CA ALA E 131 7.140 32.277 30.957 1.00 0.00 C +ATOM 1930 HA ALA E 131 7.056 33.273 30.999 1.00 0.00 +ATOM 1931 CB ALA E 131 5.839 31.556 31.320 1.00 0.00 C +ATOM 1932 HB1 ALA E 131 5.628 31.715 32.285 1.00 0.00 +ATOM 1933 HB2 ALA E 131 5.094 31.908 30.753 1.00 0.00 +ATOM 1934 HB3 ALA E 131 5.946 30.575 31.159 1.00 0.00 +ATOM 1935 C ALA E 131 8.239 31.845 31.930 1.00 0.00 C +ATOM 1936 O ALA E 131 8.875 30.785 31.846 1.00 0.00 O +ATOM 1937 N ALA E 132 8.423 32.753 32.873 1.00 0.00 N +ATOM 1938 H ALA E 132 7.882 33.593 32.902 1.00 0.00 +ATOM 1939 CA ALA E 132 9.477 32.466 33.894 1.00 0.00 C +ATOM 1940 HA ALA E 132 10.368 32.145 33.572 1.00 0.00 +ATOM 1941 CB ALA E 132 9.726 33.797 34.554 1.00 0.00 C +ATOM 1942 HB1 ALA E 132 10.427 33.693 35.259 1.00 0.00 +ATOM 1943 HB2 ALA E 132 10.037 34.456 33.869 1.00 0.00 +ATOM 1944 HB3 ALA E 132 8.879 34.126 34.972 1.00 0.00 +ATOM 1945 C ALA E 132 8.926 31.336 34.745 1.00 0.00 C +ATOM 1946 O ALA E 132 7.747 31.252 35.036 1.00 0.00 O +ATOM 1947 N GLY E 133 9.768 30.398 35.092 1.00 0.00 N +ATOM 1948 H GLY E 133 10.724 30.498 34.817 1.00 0.00 +ATOM 1949 CA GLY E 133 9.396 29.222 35.851 1.00 0.00 C +ATOM 1950 HA1 GLY E 133 8.548 29.407 36.347 1.00 0.00 +ATOM 1951 HA2 GLY E 133 10.124 29.009 36.503 1.00 0.00 +ATOM 1952 C GLY E 133 9.208 28.090 34.862 1.00 0.00 C +ATOM 1953 O GLY E 133 8.826 26.955 35.209 1.00 0.00 O +ATOM 1954 N THR E 134 9.453 28.398 33.615 1.00 0.00 N +ATOM 1955 H THR E 134 9.742 29.324 33.372 1.00 0.00 +ATOM 1956 CA THR E 134 9.298 27.360 32.559 1.00 0.00 C +ATOM 1957 HA THR E 134 8.483 26.817 32.764 1.00 0.00 +ATOM 1958 CB THR E 134 8.992 27.924 31.135 1.00 0.00 C +ATOM 1959 HB THR E 134 9.856 28.224 30.731 1.00 0.00 +ATOM 1960 CG2 THR E 134 8.337 26.976 30.122 1.00 0.00 C +ATOM 1961 HG21 THR E 134 8.196 27.458 29.257 1.00 0.00 +ATOM 1962 HG22 THR E 134 8.932 26.187 29.971 1.00 0.00 +ATOM 1963 HG23 THR E 134 7.456 26.665 30.478 1.00 0.00 +ATOM 1964 OG1 THR E 134 7.968 28.959 31.366 1.00 0.00 O +ATOM 1965 HG1 THR E 134 7.713 29.376 30.494 1.00 0.00 +ATOM 1966 C THR E 134 10.536 26.482 32.653 1.00 0.00 C +ATOM 1967 O THR E 134 11.607 27.061 32.823 1.00 0.00 O +ATOM 1968 N THR E 135 10.200 25.198 32.606 1.00 0.00 N +ATOM 1969 H THR E 135 9.256 24.873 32.546 1.00 0.00 +ATOM 1970 CA THR E 135 11.362 24.313 32.651 1.00 0.00 C +ATOM 1971 HA THR E 135 12.002 24.864 33.187 1.00 0.00 +ATOM 1972 CB THR E 135 11.230 22.963 33.421 1.00 0.00 C +ATOM 1973 HB THR E 135 10.445 22.410 33.142 1.00 0.00 +ATOM 1974 CG2 THR E 135 12.401 21.988 33.229 1.00 0.00 C +ATOM 1975 HG21 THR E 135 12.231 21.155 33.756 1.00 0.00 +ATOM 1976 HG22 THR E 135 12.487 21.757 32.260 1.00 0.00 +ATOM 1977 HG23 THR E 135 13.247 22.417 33.546 1.00 0.00 +ATOM 1978 OG1 THR E 135 11.042 23.374 34.779 1.00 0.00 O +ATOM 1979 HG1 THR E 135 10.946 22.567 35.361 1.00 0.00 +ATOM 1980 C THR E 135 11.785 24.028 31.197 1.00 0.00 C +ATOM 1981 O THR E 135 11.008 23.569 30.339 1.00 0.00 O +ATOM 1982 N CYS E 136 13.047 24.249 30.980 1.00 0.00 N +ATOM 1983 H CYS E 136 13.571 24.565 31.771 1.00 0.00 +ATOM 1984 CA CYS E 136 13.792 24.103 29.767 1.00 0.00 C +ATOM 1985 HA CYS E 136 13.145 23.615 29.181 1.00 0.00 +ATOM 1986 CB CYS E 136 14.217 25.544 29.337 1.00 0.00 C +ATOM 1987 HB1 CYS E 136 14.879 25.455 28.593 1.00 0.00 +ATOM 1988 HB2 CYS E 136 14.656 25.978 30.124 1.00 0.00 +ATOM 1989 SG CYS E 136 12.809 26.411 28.836 1.00 0.00 S +ATOM 1990 HG CYS E 136 13.068 27.336 28.558 1.00 0.00 +ATOM 1991 C CYS E 136 15.045 23.220 29.830 1.00 0.00 C +ATOM 1992 O CYS E 136 15.411 22.666 30.862 1.00 0.00 O +ATOM 1993 N VAL E 137 15.651 23.252 28.603 1.00 0.00 N +ATOM 1994 H VAL E 137 15.263 23.807 27.867 1.00 0.00 +ATOM 1995 CA VAL E 137 16.865 22.475 28.371 1.00 0.00 C +ATOM 1996 HA VAL E 137 17.169 22.379 29.319 1.00 0.00 +ATOM 1997 CB VAL E 137 16.522 21.133 27.651 1.00 0.00 C +ATOM 1998 HB VAL E 137 16.356 21.251 26.672 1.00 0.00 +ATOM 1999 CG1 VAL E 137 17.692 20.158 27.741 1.00 0.00 C +ATOM 2000 HG11 VAL E 137 17.453 19.306 27.275 1.00 0.00 +ATOM 2001 HG12 VAL E 137 18.497 20.562 27.306 1.00 0.00 +ATOM 2002 HG13 VAL E 137 17.893 19.967 28.702 1.00 0.00 +ATOM 2003 CG2 VAL E 137 15.246 20.598 28.238 1.00 0.00 C +ATOM 2004 HG21 VAL E 137 15.008 19.737 27.789 1.00 0.00 +ATOM 2005 HG22 VAL E 137 15.370 20.440 29.218 1.00 0.00 +ATOM 2006 HG23 VAL E 137 14.511 21.261 28.098 1.00 0.00 +ATOM 2007 C VAL E 137 18.053 23.157 27.707 1.00 0.00 C +ATOM 2008 O VAL E 137 17.952 23.956 26.779 1.00 0.00 O +ATOM 2009 N THR E 138 19.188 22.764 28.272 1.00 0.00 N +ATOM 2010 H THR E 138 19.145 22.123 29.038 1.00 0.00 +ATOM 2011 CA THR E 138 20.499 23.229 27.821 1.00 0.00 C +ATOM 2012 HA THR E 138 20.326 23.767 26.996 1.00 0.00 +ATOM 2013 CB THR E 138 21.191 24.408 28.558 1.00 0.00 C +ATOM 2014 HB THR E 138 20.547 25.136 28.795 1.00 0.00 +ATOM 2015 CG2 THR E 138 21.693 24.108 29.946 1.00 0.00 C +ATOM 2016 HG21 THR E 138 22.119 24.927 30.331 1.00 0.00 +ATOM 2017 HG22 THR E 138 20.927 23.828 30.524 1.00 0.00 +ATOM 2018 HG23 THR E 138 22.367 23.370 29.905 1.00 0.00 +ATOM 2019 OG1 THR E 138 22.230 24.927 27.594 1.00 0.00 O +ATOM 2020 HG1 THR E 138 22.717 25.695 28.010 1.00 0.00 +ATOM 2021 C THR E 138 21.301 21.944 27.508 1.00 0.00 C +ATOM 2022 O THR E 138 21.009 20.929 28.209 1.00 0.00 O +ATOM 2023 N THR E 139 22.131 22.012 26.469 1.00 0.00 N +ATOM 2024 H THR E 139 22.235 22.875 25.974 1.00 0.00 +ATOM 2025 CA THR E 139 22.896 20.832 26.043 1.00 0.00 C +ATOM 2026 HA THR E 139 22.955 20.254 26.857 1.00 0.00 +ATOM 2027 CB THR E 139 22.167 19.957 24.955 1.00 0.00 C +ATOM 2028 HB THR E 139 22.853 19.422 24.463 1.00 0.00 +ATOM 2029 CG2 THR E 139 21.159 18.978 25.553 1.00 0.00 C +ATOM 2030 HG21 THR E 139 20.729 18.452 24.819 1.00 0.00 +ATOM 2031 HG22 THR E 139 21.630 18.355 26.178 1.00 0.00 +ATOM 2032 HG23 THR E 139 20.458 19.486 26.054 1.00 0.00 +ATOM 2033 OG1 THR E 139 21.512 20.789 23.939 1.00 0.00 O +ATOM 2034 HG1 THR E 139 21.061 20.201 23.267 1.00 0.00 +ATOM 2035 C THR E 139 24.315 21.260 25.672 1.00 0.00 C +ATOM 2036 O THR E 139 24.533 22.424 25.354 1.00 0.00 O +ATOM 2037 N GLY E 140 25.256 20.345 25.810 1.00 0.00 N +ATOM 2038 H GLY E 140 24.971 19.452 26.159 1.00 0.00 +ATOM 2039 CA GLY E 140 26.658 20.511 25.505 1.00 0.00 C +ATOM 2040 HA1 GLY E 140 26.888 21.436 25.807 1.00 0.00 +ATOM 2041 HA2 GLY E 140 26.721 20.461 24.508 1.00 0.00 +ATOM 2042 C GLY E 140 27.693 19.578 26.072 1.00 0.00 C +ATOM 2043 O GLY E 140 27.495 18.610 26.784 1.00 0.00 O +ATOM 2044 N TRP E 141 28.905 19.970 25.743 1.00 0.00 N +ATOM 2045 H TRP E 141 28.960 20.775 25.152 1.00 0.00 +ATOM 2046 CA TRP E 141 30.208 19.361 26.144 1.00 0.00 C +ATOM 2047 HA TRP E 141 29.983 18.542 26.672 1.00 0.00 +ATOM 2048 CB TRP E 141 31.007 19.027 24.865 1.00 0.00 C +ATOM 2049 HB1 TRP E 141 31.964 18.882 25.115 1.00 0.00 +ATOM 2050 HB2 TRP E 141 30.941 19.801 24.235 1.00 0.00 +ATOM 2051 CG TRP E 141 30.573 17.823 24.112 1.00 0.00 C +ATOM 2052 CD1 TRP E 141 30.755 16.526 24.374 1.00 0.00 C +ATOM 2053 HD1 TRP E 141 31.259 16.192 25.171 1.00 0.00 +ATOM 2054 NE1 TRP E 141 30.182 15.697 23.441 1.00 0.00 N +ATOM 2055 HE1 TRP E 141 30.195 14.697 23.445 1.00 0.00 +ATOM 2056 CE2 TRP E 141 29.587 16.505 22.501 1.00 0.00 C +ATOM 2057 CZ2 TRP E 141 28.873 16.209 21.335 1.00 0.00 C +ATOM 2058 HZ2 TRP E 141 28.740 15.262 21.043 1.00 0.00 +ATOM 2059 CH2 TRP E 141 28.351 17.268 20.589 1.00 0.00 C +ATOM 2060 HH2 TRP E 141 27.820 17.070 19.765 1.00 0.00 +ATOM 2061 CZ3 TRP E 141 28.550 18.571 20.959 1.00 0.00 C +ATOM 2062 HZ3 TRP E 141 28.183 19.300 20.382 1.00 0.00 +ATOM 2063 CE3 TRP E 141 29.256 18.916 22.128 1.00 0.00 C +ATOM 2064 HE3 TRP E 141 29.363 19.872 22.402 1.00 0.00 +ATOM 2065 CD2 TRP E 141 29.805 17.876 22.897 1.00 0.00 C +ATOM 2066 C TRP E 141 31.042 20.287 27.050 1.00 0.00 C +ATOM 2067 O TRP E 141 32.251 20.333 27.059 1.00 0.00 O +ATOM 2068 N GLY E 142 30.400 21.100 27.839 1.00 0.00 N +ATOM 2069 H GLY E 142 29.400 21.081 27.814 1.00 0.00 +ATOM 2070 CA GLY E 142 31.056 22.061 28.780 1.00 0.00 C +ATOM 2071 HA1 GLY E 142 30.400 22.764 29.054 1.00 0.00 +ATOM 2072 HA2 GLY E 142 31.837 22.492 28.329 1.00 0.00 +ATOM 2073 C GLY E 142 31.519 21.273 29.993 1.00 0.00 C +ATOM 2074 O GLY E 142 30.910 20.178 30.071 1.00 0.00 O +ATOM 2075 N LEU E 143 32.412 21.759 30.819 1.00 0.00 N +ATOM 2076 H LEU E 143 32.790 22.670 30.655 1.00 0.00 +ATOM 2077 CA LEU E 143 32.876 20.969 32.008 1.00 0.00 C +ATOM 2078 HA LEU E 143 33.210 20.142 31.555 1.00 0.00 +ATOM 2079 CB LEU E 143 34.066 21.544 32.773 1.00 0.00 C +ATOM 2080 HB1 LEU E 143 34.565 20.772 33.167 1.00 0.00 +ATOM 2081 HB2 LEU E 143 33.698 22.114 33.508 1.00 0.00 +ATOM 2082 CG LEU E 143 35.083 22.385 32.049 1.00 0.00 C +ATOM 2083 HG LEU E 143 34.679 22.815 31.242 1.00 0.00 +ATOM 2084 CD1 LEU E 143 35.537 23.556 32.927 1.00 0.00 C +ATOM 2085 HD11 LEU E 143 36.211 24.103 32.431 1.00 0.00 +ATOM 2086 HD12 LEU E 143 34.748 24.127 33.156 1.00 0.00 +ATOM 2087 HD13 LEU E 143 35.948 23.203 33.768 1.00 0.00 +ATOM 2088 CD2 LEU E 143 36.186 21.481 31.525 1.00 0.00 C +ATOM 2089 HD21 LEU E 143 36.867 22.032 31.042 1.00 0.00 +ATOM 2090 HD22 LEU E 143 36.622 21.008 32.291 1.00 0.00 +ATOM 2091 HD23 LEU E 143 35.795 20.808 30.897 1.00 0.00 +ATOM 2092 C LEU E 143 31.740 20.618 32.987 1.00 0.00 C +ATOM 2093 O LEU E 143 30.769 21.343 33.214 1.00 0.00 O +ATOM 2094 N THR E 144 31.941 19.477 33.593 1.00 0.00 N +ATOM 2095 H THR E 144 32.780 18.966 33.408 1.00 0.00 +ATOM 2096 CA THR E 144 30.944 18.922 34.554 1.00 0.00 C +ATOM 2097 HA THR E 144 29.995 19.217 34.442 1.00 0.00 +ATOM 2098 CB THR E 144 31.027 17.370 34.291 1.00 0.00 C +ATOM 2099 HB THR E 144 31.964 17.095 34.078 1.00 0.00 +ATOM 2100 CG2 THR E 144 30.772 16.432 35.448 1.00 0.00 C +ATOM 2101 HG21 THR E 144 30.858 15.486 35.135 1.00 0.00 +ATOM 2102 HG22 THR E 144 31.440 16.606 36.172 1.00 0.00 +ATOM 2103 HG23 THR E 144 29.849 16.583 35.803 1.00 0.00 +ATOM 2104 OG1 THR E 144 30.061 17.139 33.167 1.00 0.00 O +ATOM 2105 HG1 THR E 144 30.049 16.167 32.932 1.00 0.00 +ATOM 2106 C THR E 144 31.037 19.555 35.916 1.00 0.00 C +ATOM 2107 O THR E 144 30.093 19.917 36.645 1.00 0.00 O +ATOM 2108 N ARG E 145 32.281 19.797 36.316 1.00 0.00 N +ATOM 2109 H ARG E 145 33.017 19.493 35.712 1.00 0.00 +ATOM 2110 CA ARG E 145 32.677 20.466 37.556 1.00 0.00 C +ATOM 2111 HA ARG E 145 31.890 20.896 37.998 1.00 0.00 +ATOM 2112 CB ARG E 145 33.273 19.486 38.565 1.00 0.00 C +ATOM 2113 HB1 ARG E 145 33.334 19.945 39.452 1.00 0.00 +ATOM 2114 HB2 ARG E 145 34.190 19.234 38.256 1.00 0.00 +ATOM 2115 CG ARG E 145 32.470 18.210 38.748 1.00 0.00 C +ATOM 2116 HG1 ARG E 145 33.096 17.440 38.877 1.00 0.00 +ATOM 2117 HG2 ARG E 145 31.910 18.052 37.935 1.00 0.00 +ATOM 2118 CD ARG E 145 31.571 18.302 39.940 1.00 0.00 C +ATOM 2119 HD1 ARG E 145 31.918 17.714 40.671 1.00 0.00 +ATOM 2120 HD2 ARG E 145 30.647 18.012 39.689 1.00 0.00 +ATOM 2121 NE ARG E 145 31.510 19.671 40.434 1.00 0.00 N +ATOM 2122 HE ARG E 145 31.974 20.325 39.837 1.00 0.00 +ATOM 2123 CZ ARG E 145 30.967 20.239 41.514 1.00 0.00 C +ATOM 2124 NH1 ARG E 145 30.291 19.527 42.416 1.00 0.00 N +ATOM 2125 HH11 ARG E 145 30.180 18.541 42.293 1.00 0.00 +ATOM 2126 HH12 ARG E 145 29.895 19.979 43.215 1.00 0.00 +ATOM 2127 NH2 ARG E 145 31.229 21.548 41.573 1.00 0.00 N +ATOM 2128 HH21 ARG E 145 31.775 21.982 40.856 1.00 0.00 +ATOM 2129 HH22 ARG E 145 30.879 22.094 42.334 1.00 0.00 +ATOM 2130 C ARG E 145 33.773 21.407 37.060 1.00 0.00 C +ATOM 2131 O ARG E 145 34.617 20.883 36.332 1.00 0.00 O +ATOM 2132 N TYR E 146 33.755 22.650 37.428 1.00 0.00 N +ATOM 2133 H TYR E 146 32.997 22.919 38.022 1.00 0.00 +ATOM 2134 CA TYR E 146 34.705 23.708 37.082 1.00 0.00 C +ATOM 2135 HA TYR E 146 34.658 23.897 36.101 1.00 0.00 +ATOM 2136 CB TYR E 146 34.240 24.844 38.010 1.00 0.00 C +ATOM 2137 HB1 TYR E 146 33.927 24.436 38.868 1.00 0.00 +ATOM 2138 HB2 TYR E 146 33.478 25.315 37.567 1.00 0.00 +ATOM 2139 CG TYR E 146 35.260 25.892 38.366 1.00 0.00 C +ATOM 2140 CD1 TYR E 146 35.777 26.742 37.389 1.00 0.00 C +ATOM 2141 HD1 TYR E 146 35.479 26.641 36.440 1.00 0.00 +ATOM 2142 CE1 TYR E 146 36.702 27.728 37.717 1.00 0.00 C +ATOM 2143 HE1 TYR E 146 37.063 28.330 37.004 1.00 0.00 +ATOM 2144 CZ TYR E 146 37.125 27.879 39.027 1.00 0.00 C +ATOM 2145 OH TYR E 146 38.022 28.842 39.355 1.00 0.00 O +ATOM 2146 HH TYR E 146 38.209 28.803 40.337 1.00 0.00 +ATOM 2147 CE2 TYR E 146 36.619 27.043 40.010 1.00 0.00 C +ATOM 2148 HE2 TYR E 146 36.925 27.143 40.957 1.00 0.00 +ATOM 2149 CD2 TYR E 146 35.681 26.060 39.680 1.00 0.00 C +ATOM 2150 HD2 TYR E 146 35.309 25.471 40.397 1.00 0.00 +ATOM 2151 C TYR E 146 36.188 23.355 37.235 1.00 0.00 C +ATOM 2152 O TYR E 146 37.214 23.718 36.607 1.00 0.00 O +ATOM 2153 N THR E 147 36.338 22.497 38.197 1.00 0.00 N +ATOM 2154 H THR E 147 35.462 22.279 38.626 1.00 0.00 +ATOM 2155 CA THR E 147 37.411 21.775 38.815 1.00 0.00 C +ATOM 2156 HA THR E 147 38.256 22.309 38.781 1.00 0.00 +ATOM 2157 CB THR E 147 36.838 21.486 40.281 1.00 0.00 C +ATOM 2158 HB THR E 147 35.847 21.608 40.343 1.00 0.00 +ATOM 2159 CG2 THR E 147 36.832 20.067 40.824 1.00 0.00 C +ATOM 2160 HG21 THR E 147 36.444 20.064 41.746 1.00 0.00 +ATOM 2161 HG22 THR E 147 36.280 19.484 40.228 1.00 0.00 +ATOM 2162 HG23 THR E 147 37.769 19.718 40.856 1.00 0.00 +ATOM 2163 OG1 THR E 147 37.537 22.460 41.125 1.00 0.00 O +ATOM 2164 HG1 THR E 147 37.239 22.354 42.074 1.00 0.00 +ATOM 2165 C THR E 147 37.769 20.527 38.019 1.00 0.00 C +ATOM 2166 O THR E 147 38.534 19.677 38.535 1.00 0.00 O +ATOM 2167 N ASN E 148 37.276 20.350 36.797 1.00 0.00 N +ATOM 2168 H ASN E 148 36.668 21.046 36.415 1.00 0.00 +ATOM 2169 CA ASN E 148 37.599 19.156 35.984 1.00 0.00 C +ATOM 2170 HA ASN E 148 37.960 18.492 36.639 1.00 0.00 +ATOM 2171 CB ASN E 148 36.352 18.543 35.344 1.00 0.00 C +ATOM 2172 HB1 ASN E 148 36.587 18.121 34.469 1.00 0.00 +ATOM 2173 HB2 ASN E 148 35.659 19.249 35.198 1.00 0.00 +ATOM 2174 CG ASN E 148 35.823 17.486 36.305 1.00 0.00 C +ATOM 2175 OD1 ASN E 148 36.569 17.237 37.258 1.00 0.00 O +ATOM 2176 ND2 ASN E 148 34.648 16.936 36.030 1.00 0.00 N +ATOM 2177 HD21 ASN E 148 34.142 17.219 35.215 1.00 0.00 +ATOM 2178 HD22 ASN E 148 34.268 16.238 36.638 1.00 0.00 +ATOM 2179 C ASN E 148 38.702 19.433 34.964 1.00 0.00 C +ATOM 2180 O ASN E 148 39.609 18.614 34.741 1.00 0.00 O +ATOM 2181 N ALA E 149 38.561 20.586 34.350 1.00 0.00 N +ATOM 2182 H ALA E 149 37.786 21.176 34.578 1.00 0.00 +ATOM 2183 CA ALA E 149 39.538 21.022 33.323 1.00 0.00 C +ATOM 2184 HA ALA E 149 39.125 21.635 32.649 1.00 0.00 +ATOM 2185 CB ALA E 149 40.603 21.887 33.993 1.00 0.00 C +ATOM 2186 HB1 ALA E 149 41.268 22.187 33.309 1.00 0.00 +ATOM 2187 HB2 ALA E 149 40.170 22.686 34.409 1.00 0.00 +ATOM 2188 HB3 ALA E 149 41.069 21.354 34.700 1.00 0.00 +ATOM 2189 C ALA E 149 39.992 19.790 32.509 1.00 0.00 C +ATOM 2190 O ALA E 149 41.049 19.158 32.498 1.00 0.00 O +ATOM 2191 N ASN E 150 38.998 19.396 31.720 1.00 0.00 N +ATOM 2192 H ASN E 150 38.189 19.977 31.810 1.00 0.00 +ATOM 2193 CA ASN E 150 38.803 18.328 30.761 1.00 0.00 C +ATOM 2194 HA ASN E 150 39.398 18.558 29.991 1.00 0.00 +ATOM 2195 CB ASN E 150 39.174 16.930 31.262 1.00 0.00 C +ATOM 2196 HB1 ASN E 150 38.318 16.497 31.543 1.00 0.00 +ATOM 2197 HB2 ASN E 150 39.758 17.065 32.062 1.00 0.00 +ATOM 2198 CG ASN E 150 39.899 15.918 30.358 1.00 0.00 C +ATOM 2199 OD1 ASN E 150 40.491 16.187 29.255 1.00 0.00 O +ATOM 2200 ND2 ASN E 150 39.853 14.695 31.008 1.00 0.00 N +ATOM 2201 HD21 ASN E 150 39.401 14.618 31.897 1.00 0.00 +ATOM 2202 HD22 ASN E 150 40.271 13.890 30.588 1.00 0.00 +ATOM 2203 C ASN E 150 37.274 18.285 30.547 1.00 0.00 C +ATOM 2204 O ASN E 150 36.523 18.001 31.521 1.00 0.00 O +ATOM 2205 N THR E 151 36.905 18.641 29.328 1.00 0.00 N +ATOM 2206 H THR E 151 37.615 18.923 28.683 1.00 0.00 +ATOM 2207 CA THR E 151 35.509 18.645 28.870 1.00 0.00 C +ATOM 2208 HA THR E 151 35.050 19.123 29.619 1.00 0.00 +ATOM 2209 CB THR E 151 35.189 19.438 27.542 1.00 0.00 C +ATOM 2210 HB THR E 151 34.359 19.052 27.140 1.00 0.00 +ATOM 2211 CG2 THR E 151 34.907 20.930 27.749 1.00 0.00 C +ATOM 2212 HG21 THR E 151 34.715 21.358 26.866 1.00 0.00 +ATOM 2213 HG22 THR E 151 34.117 21.039 28.352 1.00 0.00 +ATOM 2214 HG23 THR E 151 35.706 21.366 28.164 1.00 0.00 +ATOM 2215 OG1 THR E 151 36.236 19.243 26.532 1.00 0.00 O +ATOM 2216 HG1 THR E 151 36.003 19.757 25.707 1.00 0.00 +ATOM 2217 C THR E 151 35.093 17.168 28.662 1.00 0.00 C +ATOM 2218 O THR E 151 35.953 16.347 28.293 1.00 0.00 O +ATOM 2219 N PRO E 152 33.830 16.873 28.907 1.00 0.00 N +ATOM 2220 CD PRO E 152 32.831 17.860 29.328 1.00 0.00 C +ATOM 2221 HD1 PRO E 152 32.851 18.656 28.722 1.00 0.00 +ATOM 2222 HD2 PRO E 152 33.006 18.152 30.268 1.00 0.00 +ATOM 2223 CG PRO E 152 31.524 17.128 29.220 1.00 0.00 C +ATOM 2224 HG1 PRO E 152 31.060 17.370 28.368 1.00 0.00 +ATOM 2225 HG2 PRO E 152 30.935 17.354 29.996 1.00 0.00 +ATOM 2226 CB PRO E 152 31.836 15.676 29.230 1.00 0.00 C +ATOM 2227 HB1 PRO E 152 31.208 15.191 28.621 1.00 0.00 +ATOM 2228 HB2 PRO E 152 31.744 15.317 30.159 1.00 0.00 +ATOM 2229 CA PRO E 152 33.267 15.537 28.743 1.00 0.00 C +ATOM 2230 HA PRO E 152 33.813 14.894 29.279 1.00 0.00 +ATOM 2231 C PRO E 152 33.327 15.013 27.299 1.00 0.00 C +ATOM 2232 O PRO E 152 33.273 15.840 26.380 1.00 0.00 O +ATOM 2233 N ASP E 153 33.421 13.691 27.119 1.00 0.00 N +ATOM 2234 H ASP E 153 33.448 13.084 27.913 1.00 0.00 +ATOM 2235 CA ASP E 153 33.486 13.118 25.756 1.00 0.00 C +ATOM 2236 HA ASP E 153 34.048 13.725 25.195 1.00 0.00 +ATOM 2237 CB ASP E 153 34.269 11.824 25.688 1.00 0.00 C +ATOM 2238 HB1 ASP E 153 34.202 11.516 24.739 1.00 0.00 +ATOM 2239 HB2 ASP E 153 33.785 11.182 26.282 1.00 0.00 +ATOM 2240 CG ASP E 153 35.751 11.736 26.070 1.00 0.00 C +ATOM 2241 OD1 ASP E 153 36.634 12.548 25.655 1.00 0.00 O +ATOM 2242 OD2 ASP E 153 36.016 10.724 26.803 1.00 0.00 O +ATOM 2243 C ASP E 153 32.083 13.099 25.145 1.00 0.00 C +ATOM 2244 O ASP E 153 31.870 13.490 23.971 1.00 0.00 O +ATOM 2245 N ARG E 154 31.087 12.711 25.966 1.00 0.00 N +ATOM 2246 H ARG E 154 31.309 12.474 26.912 1.00 0.00 +ATOM 2247 CA ARG E 154 29.678 12.622 25.523 1.00 0.00 C +ATOM 2248 HA ARG E 154 29.800 12.623 24.530 1.00 0.00 +ATOM 2249 CB ARG E 154 29.030 11.377 26.202 1.00 0.00 C +ATOM 2250 HB1 ARG E 154 28.062 11.307 25.959 1.00 0.00 +ATOM 2251 HB2 ARG E 154 29.121 11.431 27.196 1.00 0.00 +ATOM 2252 CG ARG E 154 29.809 10.158 25.657 1.00 0.00 C +ATOM 2253 HG1 ARG E 154 30.602 10.466 25.131 1.00 0.00 +ATOM 2254 HG2 ARG E 154 29.215 9.607 25.071 1.00 0.00 +ATOM 2255 CD ARG E 154 30.302 9.289 26.713 1.00 0.00 C +ATOM 2256 HD1 ARG E 154 30.413 9.853 27.531 1.00 0.00 +ATOM 2257 HD2 ARG E 154 31.195 8.947 26.420 1.00 0.00 +ATOM 2258 NE ARG E 154 29.511 8.136 27.097 1.00 0.00 N +ATOM 2259 HE ARG E 154 28.659 7.893 26.632 1.00 0.00 +ATOM 2260 CZ ARG E 154 30.007 7.407 28.133 1.00 0.00 C +ATOM 2261 NH1 ARG E 154 31.062 7.845 28.846 1.00 0.00 N +ATOM 2262 HH11 ARG E 154 31.493 8.718 28.617 1.00 0.00 +ATOM 2263 HH12 ARG E 154 31.415 7.297 29.605 1.00 0.00 +ATOM 2264 NH2 ARG E 154 29.593 6.152 28.421 1.00 0.00 N +ATOM 2265 HH21 ARG E 154 28.889 5.717 27.860 1.00 0.00 +ATOM 2266 HH22 ARG E 154 29.991 5.659 29.195 1.00 0.00 +ATOM 2267 C ARG E 154 28.749 13.777 25.773 1.00 0.00 C +ATOM 2268 O ARG E 154 28.995 14.357 26.811 1.00 0.00 O +ATOM 2269 N LEU E 155 27.747 14.104 24.981 1.00 0.00 N +ATOM 2270 H LEU E 155 27.578 13.551 24.165 1.00 0.00 +ATOM 2271 CA LEU E 155 26.878 15.238 25.249 1.00 0.00 C +ATOM 2272 HA LEU E 155 27.445 16.051 25.381 1.00 0.00 +ATOM 2273 CB LEU E 155 26.006 15.423 24.013 1.00 0.00 C +ATOM 2274 HB1 LEU E 155 25.442 14.600 23.947 1.00 0.00 +ATOM 2275 HB2 LEU E 155 26.634 15.460 23.235 1.00 0.00 +ATOM 2276 CG LEU E 155 25.054 16.590 23.830 1.00 0.00 C +ATOM 2277 HG LEU E 155 24.620 16.809 24.704 1.00 0.00 +ATOM 2278 CD1 LEU E 155 25.690 17.927 23.522 1.00 0.00 C +ATOM 2279 HD11 LEU E 155 24.976 18.620 23.422 1.00 0.00 +ATOM 2280 HD12 LEU E 155 26.303 18.185 24.269 1.00 0.00 +ATOM 2281 HD13 LEU E 155 26.212 17.860 22.671 1.00 0.00 +ATOM 2282 CD2 LEU E 155 24.086 16.107 22.706 1.00 0.00 C +ATOM 2283 HD21 LEU E 155 23.413 16.822 22.515 1.00 0.00 +ATOM 2284 HD22 LEU E 155 24.609 15.912 21.877 1.00 0.00 +ATOM 2285 HD23 LEU E 155 23.615 15.278 23.006 1.00 0.00 +ATOM 2286 C LEU E 155 26.098 15.063 26.571 1.00 0.00 C +ATOM 2287 O LEU E 155 25.768 13.908 26.932 1.00 0.00 O +ATOM 2288 N GLN E 156 25.823 16.228 27.191 1.00 0.00 N +ATOM 2289 H GLN E 156 26.120 17.075 26.750 1.00 0.00 +ATOM 2290 CA GLN E 156 25.124 16.331 28.456 1.00 0.00 C +ATOM 2291 HA GLN E 156 24.959 15.362 28.639 1.00 0.00 +ATOM 2292 CB GLN E 156 25.948 17.042 29.547 1.00 0.00 C +ATOM 2293 HB1 GLN E 156 25.458 16.982 30.417 1.00 0.00 +ATOM 2294 HB2 GLN E 156 26.063 18.003 29.295 1.00 0.00 +ATOM 2295 CG GLN E 156 27.328 16.416 29.722 1.00 0.00 C +ATOM 2296 HG1 GLN E 156 27.902 17.056 30.233 1.00 0.00 +ATOM 2297 HG2 GLN E 156 27.723 16.264 28.816 1.00 0.00 +ATOM 2298 CD GLN E 156 27.316 15.090 30.465 1.00 0.00 C +ATOM 2299 OE1 GLN E 156 26.780 14.881 31.567 1.00 0.00 O +ATOM 2300 NE2 GLN E 156 27.967 14.083 29.876 1.00 0.00 N +ATOM 2301 HE21 GLN E 156 28.424 14.228 28.998 1.00 0.00 +ATOM 2302 HE22 GLN E 156 27.997 13.184 30.313 1.00 0.00 +ATOM 2303 C GLN E 156 23.843 17.143 28.362 1.00 0.00 C +ATOM 2304 O GLN E 156 23.786 17.980 27.470 1.00 0.00 O +ATOM 2305 N GLN E 157 22.927 16.927 29.241 1.00 0.00 N +ATOM 2306 H GLN E 157 23.042 16.203 29.921 1.00 0.00 +ATOM 2307 CA GLN E 157 21.723 17.745 29.236 1.00 0.00 C +ATOM 2308 HA GLN E 157 21.881 18.605 28.751 1.00 0.00 +ATOM 2309 CB GLN E 157 20.622 16.982 28.494 1.00 0.00 C +ATOM 2310 HB1 GLN E 157 20.984 16.641 27.626 1.00 0.00 +ATOM 2311 HB2 GLN E 157 19.855 17.599 28.316 1.00 0.00 +ATOM 2312 CG GLN E 157 20.106 15.820 29.264 1.00 0.00 C +ATOM 2313 HG1 GLN E 157 19.399 16.157 29.886 1.00 0.00 +ATOM 2314 HG2 GLN E 157 20.866 15.446 29.795 1.00 0.00 +ATOM 2315 CD GLN E 157 19.521 14.706 28.541 1.00 0.00 C +ATOM 2316 OE1 GLN E 157 19.261 14.835 27.330 1.00 0.00 O +ATOM 2317 NE2 GLN E 157 19.231 13.619 29.215 1.00 0.00 N +ATOM 2318 HE21 GLN E 157 19.414 13.576 30.197 1.00 0.00 +ATOM 2319 HE22 GLN E 157 18.827 12.833 28.747 1.00 0.00 +ATOM 2320 C GLN E 157 21.392 18.085 30.672 1.00 0.00 C +ATOM 2321 O GLN E 157 21.548 17.338 31.622 1.00 0.00 O +ATOM 2322 N ALA E 158 20.939 19.285 30.885 1.00 0.00 N +ATOM 2323 H ALA E 158 20.892 19.895 30.094 1.00 0.00 +ATOM 2324 CA ALA E 158 20.492 19.831 32.164 1.00 0.00 C +ATOM 2325 HA ALA E 158 20.537 19.076 32.818 1.00 0.00 +ATOM 2326 CB ALA E 158 21.416 20.840 32.808 1.00 0.00 C +ATOM 2327 HB1 ALA E 158 21.021 21.150 33.673 1.00 0.00 +ATOM 2328 HB2 ALA E 158 22.305 20.415 32.981 1.00 0.00 +ATOM 2329 HB3 ALA E 158 21.534 21.622 32.196 1.00 0.00 +ATOM 2330 C ALA E 158 19.061 20.375 31.926 1.00 0.00 C +ATOM 2331 O ALA E 158 18.767 20.966 30.844 1.00 0.00 O +ATOM 2332 N SER E 159 18.246 20.098 32.937 1.00 0.00 N +ATOM 2333 H SER E 159 18.576 19.559 33.711 1.00 0.00 +ATOM 2334 CA SER E 159 16.851 20.586 32.919 1.00 0.00 C +ATOM 2335 HA SER E 159 16.605 20.666 31.953 1.00 0.00 +ATOM 2336 CB SER E 159 15.764 19.677 33.484 1.00 0.00 C +ATOM 2337 HB1 SER E 159 14.969 20.229 33.734 1.00 0.00 +ATOM 2338 HB2 SER E 159 16.113 19.209 34.296 1.00 0.00 +ATOM 2339 OG SER E 159 15.249 18.660 32.687 1.00 0.00 O +ATOM 2340 HG SER E 159 14.551 18.158 33.197 1.00 0.00 +ATOM 2341 C SER E 159 16.915 21.862 33.797 1.00 0.00 C +ATOM 2342 O SER E 159 17.402 21.700 34.947 1.00 0.00 O +ATOM 2343 N LEU E 160 16.487 23.021 33.370 1.00 0.00 N +ATOM 2344 H LEU E 160 16.110 23.128 32.450 1.00 0.00 +ATOM 2345 CA LEU E 160 16.583 24.186 34.313 1.00 0.00 C +ATOM 2346 HA LEU E 160 16.449 23.912 35.265 1.00 0.00 +ATOM 2347 CB LEU E 160 17.964 24.800 34.258 1.00 0.00 C +ATOM 2348 HB1 LEU E 160 18.622 24.074 34.456 1.00 0.00 +ATOM 2349 HB2 LEU E 160 18.010 25.497 34.974 1.00 0.00 +ATOM 2350 CG LEU E 160 18.371 25.455 32.939 1.00 0.00 C +ATOM 2351 HG LEU E 160 17.633 26.095 32.727 1.00 0.00 +ATOM 2352 CD1 LEU E 160 19.686 26.197 33.074 1.00 0.00 C +ATOM 2353 HD11 LEU E 160 19.925 26.614 32.197 1.00 0.00 +ATOM 2354 HD12 LEU E 160 19.596 26.911 33.769 1.00 0.00 +ATOM 2355 HD13 LEU E 160 20.404 25.556 33.345 1.00 0.00 +ATOM 2356 CD2 LEU E 160 18.547 24.428 31.797 1.00 0.00 C +ATOM 2357 HD21 LEU E 160 18.812 24.904 30.959 1.00 0.00 +ATOM 2358 HD22 LEU E 160 19.258 23.771 32.046 1.00 0.00 +ATOM 2359 HD23 LEU E 160 17.684 23.945 31.647 1.00 0.00 +ATOM 2360 C LEU E 160 15.500 25.150 33.878 1.00 0.00 C +ATOM 2361 O LEU E 160 15.238 25.188 32.681 1.00 0.00 O +ATOM 2362 N PRO E 161 14.959 25.894 34.822 1.00 0.00 N +ATOM 2363 CD PRO E 161 15.244 25.883 36.265 1.00 0.00 C +ATOM 2364 HD1 PRO E 161 16.223 25.995 36.435 1.00 0.00 +ATOM 2365 HD2 PRO E 161 14.929 25.031 36.683 1.00 0.00 +ATOM 2366 CG PRO E 161 14.427 27.100 36.732 1.00 0.00 C +ATOM 2367 HG1 PRO E 161 14.914 27.957 36.562 1.00 0.00 +ATOM 2368 HG2 PRO E 161 14.194 27.036 37.702 1.00 0.00 +ATOM 2369 CB PRO E 161 13.184 26.984 35.854 1.00 0.00 C +ATOM 2370 HB1 PRO E 161 12.604 27.797 35.910 1.00 0.00 +ATOM 2371 HB2 PRO E 161 12.642 26.172 36.071 1.00 0.00 +ATOM 2372 CA PRO E 161 13.899 26.866 34.499 1.00 0.00 C +ATOM 2373 HA PRO E 161 13.402 26.560 33.687 1.00 0.00 +ATOM 2374 C PRO E 161 14.421 28.253 34.237 1.00 0.00 C +ATOM 2375 O PRO E 161 15.401 28.748 34.802 1.00 0.00 O +ATOM 2376 N LEU E 162 13.663 28.891 33.388 1.00 0.00 N +ATOM 2377 H LEU E 162 12.900 28.408 32.959 1.00 0.00 +ATOM 2378 CA LEU E 162 13.896 30.281 33.050 1.00 0.00 C +ATOM 2379 HA LEU E 162 14.839 30.393 32.737 1.00 0.00 +ATOM 2380 CB LEU E 162 12.848 30.627 31.989 1.00 0.00 C +ATOM 2381 HB1 LEU E 162 12.518 31.551 32.183 1.00 0.00 +ATOM 2382 HB2 LEU E 162 12.095 29.976 32.087 1.00 0.00 +ATOM 2383 CG LEU E 162 13.280 30.600 30.528 1.00 0.00 C +ATOM 2384 HG LEU E 162 13.644 31.461 30.172 1.00 0.00 +ATOM 2385 CD1 LEU E 162 14.471 29.723 30.267 1.00 0.00 C +ATOM 2386 HD11 LEU E 162 14.699 29.752 29.294 1.00 0.00 +ATOM 2387 HD12 LEU E 162 15.250 30.051 30.802 1.00 0.00 +ATOM 2388 HD13 LEU E 162 14.257 28.783 30.532 1.00 0.00 +ATOM 2389 CD2 LEU E 162 11.982 30.175 29.855 1.00 0.00 C +ATOM 2390 HD21 LEU E 162 12.123 30.115 28.867 1.00 0.00 +ATOM 2391 HD22 LEU E 162 11.701 29.282 30.206 1.00 0.00 +ATOM 2392 HD23 LEU E 162 11.269 30.849 30.050 1.00 0.00 +ATOM 2393 C LEU E 162 13.606 31.138 34.294 1.00 0.00 C +ATOM 2394 O LEU E 162 12.838 30.765 35.201 1.00 0.00 O +ATOM 2395 N LEU E 163 14.217 32.313 34.271 1.00 0.00 N +ATOM 2396 H LEU E 163 14.827 32.516 33.505 1.00 0.00 +ATOM 2397 CA LEU E 163 14.045 33.321 35.303 1.00 0.00 C +ATOM 2398 HA LEU E 163 13.332 33.014 35.933 1.00 0.00 +ATOM 2399 CB LEU E 163 15.383 33.473 36.021 1.00 0.00 C +ATOM 2400 HB1 LEU E 163 15.530 34.445 36.204 1.00 0.00 +ATOM 2401 HB2 LEU E 163 16.102 33.136 35.414 1.00 0.00 +ATOM 2402 CG LEU E 163 15.543 32.761 37.316 1.00 0.00 C +ATOM 2403 HG LEU E 163 14.724 32.991 37.842 1.00 0.00 +ATOM 2404 CD1 LEU E 163 15.553 31.238 37.275 1.00 0.00 C +ATOM 2405 HD11 LEU E 163 15.666 30.880 38.202 1.00 0.00 +ATOM 2406 HD12 LEU E 163 14.689 30.909 36.894 1.00 0.00 +ATOM 2407 HD13 LEU E 163 16.311 30.925 36.702 1.00 0.00 +ATOM 2408 CD2 LEU E 163 16.851 33.246 37.908 1.00 0.00 C +ATOM 2409 HD21 LEU E 163 17.007 32.794 38.786 1.00 0.00 +ATOM 2410 HD22 LEU E 163 17.601 33.028 37.283 1.00 0.00 +ATOM 2411 HD23 LEU E 163 16.808 34.236 38.045 1.00 0.00 +ATOM 2412 C LEU E 163 13.619 34.644 34.660 1.00 0.00 C +ATOM 2413 O LEU E 163 14.014 34.939 33.540 1.00 0.00 O +ATOM 2414 N SER E 164 12.888 35.401 35.479 1.00 0.00 N +ATOM 2415 H SER E 164 12.648 35.017 36.370 1.00 0.00 +ATOM 2416 CA SER E 164 12.405 36.765 35.171 1.00 0.00 C +ATOM 2417 HA SER E 164 11.991 36.727 34.262 1.00 0.00 +ATOM 2418 CB SER E 164 11.340 37.251 36.147 1.00 0.00 C +ATOM 2419 HB1 SER E 164 10.990 36.489 36.692 1.00 0.00 +ATOM 2420 HB2 SER E 164 10.584 37.683 35.655 1.00 0.00 +ATOM 2421 OG SER E 164 11.884 38.216 37.045 1.00 0.00 O +ATOM 2422 HG SER E 164 11.172 38.523 37.676 1.00 0.00 +ATOM 2423 C SER E 164 13.612 37.700 35.259 1.00 0.00 C +ATOM 2424 O SER E 164 14.460 37.527 36.168 1.00 0.00 O +ATOM 2425 N ASN E 165 13.671 38.666 34.375 1.00 0.00 N +ATOM 2426 H ASN E 165 12.935 38.735 33.702 1.00 0.00 +ATOM 2427 CA ASN E 165 14.760 39.655 34.318 1.00 0.00 C +ATOM 2428 HA ASN E 165 15.634 39.225 34.090 1.00 0.00 +ATOM 2429 CB ASN E 165 14.527 40.633 33.148 1.00 0.00 C +ATOM 2430 HB1 ASN E 165 14.704 41.569 33.452 1.00 0.00 +ATOM 2431 HB2 ASN E 165 13.582 40.559 32.831 1.00 0.00 +ATOM 2432 CG ASN E 165 15.489 40.270 31.999 1.00 0.00 C +ATOM 2433 OD1 ASN E 165 16.050 41.200 31.370 1.00 0.00 O +ATOM 2434 ND2 ASN E 165 15.717 38.951 31.771 1.00 0.00 N +ATOM 2435 HD21 ASN E 165 15.268 38.261 32.338 1.00 0.00 +ATOM 2436 HD22 ASN E 165 16.334 38.670 31.036 1.00 0.00 +ATOM 2437 C ASN E 165 14.958 40.219 35.724 1.00 0.00 C +ATOM 2438 O ASN E 165 16.033 40.367 36.305 1.00 0.00 O +ATOM 2439 N THR E 166 13.804 40.482 36.305 1.00 0.00 N +ATOM 2440 H THR E 166 12.977 40.299 35.773 1.00 0.00 +ATOM 2441 CA THR E 166 13.620 41.010 37.640 1.00 0.00 C +ATOM 2442 HA THR E 166 14.198 41.826 37.666 1.00 0.00 +ATOM 2443 CB THR E 166 12.077 41.304 37.833 1.00 0.00 C +ATOM 2444 HB THR E 166 11.446 40.569 37.586 1.00 0.00 +ATOM 2445 CG2 THR E 166 11.697 41.575 39.290 1.00 0.00 C +ATOM 2446 HG21 THR E 166 10.715 41.753 39.351 1.00 0.00 +ATOM 2447 HG22 THR E 166 11.926 40.777 39.848 1.00 0.00 +ATOM 2448 HG23 THR E 166 12.202 42.371 39.624 1.00 0.00 +ATOM 2449 OG1 THR E 166 11.909 42.486 36.959 1.00 0.00 O +ATOM 2450 HG1 THR E 166 10.956 42.787 36.985 1.00 0.00 +ATOM 2451 C THR E 166 14.244 40.206 38.749 1.00 0.00 C +ATOM 2452 O THR E 166 14.871 40.752 39.671 1.00 0.00 O +ATOM 2453 N ASN E 167 14.095 38.909 38.666 1.00 0.00 N +ATOM 2454 H ASN E 167 13.577 38.515 37.907 1.00 0.00 +ATOM 2455 CA ASN E 167 14.691 38.022 39.692 1.00 0.00 C +ATOM 2456 HA ASN E 167 14.826 38.432 40.594 1.00 0.00 +ATOM 2457 CB ASN E 167 13.677 36.916 39.936 1.00 0.00 C +ATOM 2458 HB1 ASN E 167 13.351 36.586 39.050 1.00 0.00 +ATOM 2459 HB2 ASN E 167 12.911 37.299 40.452 1.00 0.00 +ATOM 2460 CG ASN E 167 14.223 35.734 40.709 1.00 0.00 C +ATOM 2461 OD1 ASN E 167 13.938 34.579 40.257 1.00 0.00 O +ATOM 2462 ND2 ASN E 167 14.954 35.986 41.814 1.00 0.00 N +ATOM 2463 HD21 ASN E 167 15.120 36.930 42.099 1.00 0.00 +ATOM 2464 HD22 ASN E 167 15.330 35.229 42.348 1.00 0.00 +ATOM 2465 C ASN E 167 16.125 37.707 39.298 1.00 0.00 C +ATOM 2466 O ASN E 167 16.861 37.272 40.224 1.00 0.00 O +ATOM 2467 N CYS E 168 16.609 37.938 38.073 1.00 0.00 N +ATOM 2468 H CYS E 168 16.018 38.303 37.354 1.00 0.00 +ATOM 2469 CA CYS E 168 18.042 37.643 37.798 1.00 0.00 C +ATOM 2470 HA CYS E 168 18.262 36.789 38.268 1.00 0.00 +ATOM 2471 CB CYS E 168 18.415 37.267 36.394 1.00 0.00 C +ATOM 2472 HB1 CYS E 168 18.106 38.094 35.924 1.00 0.00 +ATOM 2473 HB2 CYS E 168 17.752 36.533 36.247 1.00 0.00 +ATOM 2474 SG CYS E 168 20.005 36.775 35.763 1.00 0.00 S +ATOM 2475 HG CYS E 168 19.932 36.588 34.783 1.00 0.00 +ATOM 2476 C CYS E 168 18.811 38.852 38.306 1.00 0.00 C +ATOM 2477 O CYS E 168 19.927 38.706 38.815 1.00 0.00 O +ATOM 2478 N LYS E 169 18.169 39.987 38.081 1.00 0.00 N +ATOM 2479 H LYS E 169 17.286 40.021 37.613 1.00 0.00 +ATOM 2480 CA LYS E 169 18.869 41.225 38.584 1.00 0.00 C +ATOM 2481 HA LYS E 169 19.744 41.302 38.105 1.00 0.00 +ATOM 2482 CB LYS E 169 18.116 42.495 38.197 1.00 0.00 C +ATOM 2483 HB1 LYS E 169 18.627 43.314 38.460 1.00 0.00 +ATOM 2484 HB2 LYS E 169 17.208 42.520 38.616 1.00 0.00 +ATOM 2485 CG LYS E 169 18.050 42.305 36.631 1.00 0.00 C +ATOM 2486 HG1 LYS E 169 17.662 41.411 36.405 1.00 0.00 +ATOM 2487 HG2 LYS E 169 18.964 42.383 36.232 1.00 0.00 +ATOM 2488 CD LYS E 169 17.174 43.371 36.028 1.00 0.00 C +ATOM 2489 HD1 LYS E 169 16.868 43.982 36.758 1.00 0.00 +ATOM 2490 HD2 LYS E 169 16.381 42.931 35.607 1.00 0.00 +ATOM 2491 CE LYS E 169 17.898 44.188 34.975 1.00 0.00 C +ATOM 2492 HE1 LYS E 169 18.239 43.587 34.252 1.00 0.00 +ATOM 2493 HE2 LYS E 169 18.664 44.678 35.391 1.00 0.00 +ATOM 2494 NZ LYS E 169 16.922 45.176 34.393 1.00 0.00 N +ATOM 2495 HZ1 LYS E 169 17.381 45.726 33.695 1.00 0.00 +ATOM 2496 HZ2 LYS E 169 16.156 44.684 33.979 1.00 0.00 +ATOM 2497 HZ3 LYS E 169 16.581 45.774 35.118 1.00 0.00 +ATOM 2498 C LYS E 169 19.272 41.101 40.049 1.00 0.00 C +ATOM 2499 O LYS E 169 20.290 41.691 40.433 1.00 0.00 O +ATOM 2500 N LYS E 170 18.535 40.338 40.812 1.00 0.00 N +ATOM 2501 H LYS E 170 17.712 39.927 40.420 1.00 0.00 +ATOM 2502 CA LYS E 170 18.855 40.056 42.212 1.00 0.00 C +ATOM 2503 HA LYS E 170 18.730 40.921 42.697 1.00 0.00 +ATOM 2504 CB LYS E 170 17.916 38.999 42.758 1.00 0.00 C +ATOM 2505 HB1 LYS E 170 18.480 38.298 43.194 1.00 0.00 +ATOM 2506 HB2 LYS E 170 17.432 38.600 41.979 1.00 0.00 +ATOM 2507 CG LYS E 170 16.870 39.408 43.761 1.00 0.00 C +ATOM 2508 HG1 LYS E 170 16.805 40.406 43.779 1.00 0.00 +ATOM 2509 HG2 LYS E 170 17.135 39.075 44.666 1.00 0.00 +ATOM 2510 CD LYS E 170 15.516 38.797 43.348 1.00 0.00 C +ATOM 2511 HD1 LYS E 170 15.459 37.849 43.662 1.00 0.00 +ATOM 2512 HD2 LYS E 170 15.418 38.825 42.353 1.00 0.00 +ATOM 2513 CE LYS E 170 14.408 39.645 44.015 1.00 0.00 C +ATOM 2514 HE1 LYS E 170 13.584 39.637 43.448 1.00 0.00 +ATOM 2515 HE2 LYS E 170 14.723 40.587 44.133 1.00 0.00 +ATOM 2516 NZ LYS E 170 14.079 39.063 45.369 1.00 0.00 N +ATOM 2517 HZ1 LYS E 170 13.363 39.610 45.802 1.00 0.00 +ATOM 2518 HZ2 LYS E 170 13.759 38.122 45.259 1.00 0.00 +ATOM 2519 HZ3 LYS E 170 14.898 39.071 45.943 1.00 0.00 +ATOM 2520 C LYS E 170 20.299 39.549 42.347 1.00 0.00 C +ATOM 2521 O LYS E 170 21.011 40.032 43.225 1.00 0.00 O +ATOM 2522 N TYR E 171 20.728 38.631 41.502 1.00 0.00 N +ATOM 2523 H TYR E 171 20.062 38.321 40.824 1.00 0.00 +ATOM 2524 CA TYR E 171 22.035 38.014 41.427 1.00 0.00 C +ATOM 2525 HA TYR E 171 22.232 38.059 42.406 1.00 0.00 +ATOM 2526 CB TYR E 171 22.021 36.600 40.788 1.00 0.00 C +ATOM 2527 HB1 TYR E 171 22.937 36.208 40.878 1.00 0.00 +ATOM 2528 HB2 TYR E 171 21.794 36.698 39.819 1.00 0.00 +ATOM 2529 CG TYR E 171 21.049 35.594 41.372 1.00 0.00 C +ATOM 2530 CD1 TYR E 171 19.682 35.662 41.143 1.00 0.00 C +ATOM 2531 HD1 TYR E 171 19.324 36.401 40.572 1.00 0.00 +ATOM 2532 CE1 TYR E 171 18.801 34.747 41.675 1.00 0.00 C +ATOM 2533 HE1 TYR E 171 17.823 34.823 41.482 1.00 0.00 +ATOM 2534 CZ TYR E 171 19.278 33.708 42.489 1.00 0.00 C +ATOM 2535 OH TYR E 171 18.324 32.842 42.993 1.00 0.00 O +ATOM 2536 HH TYR E 171 18.770 32.145 43.555 1.00 0.00 +ATOM 2537 CE2 TYR E 171 20.648 33.590 42.746 1.00 0.00 C +ATOM 2538 HE2 TYR E 171 21.012 32.846 43.306 1.00 0.00 +ATOM 2539 CD2 TYR E 171 21.476 34.546 42.193 1.00 0.00 C +ATOM 2540 HD2 TYR E 171 22.454 34.484 42.394 1.00 0.00 +ATOM 2541 C TYR E 171 23.078 38.748 40.612 1.00 0.00 C +ATOM 2542 O TYR E 171 24.244 38.704 40.959 1.00 0.00 O +ATOM 2543 N TRP E 172 22.749 39.400 39.539 1.00 0.00 N +ATOM 2544 H TRP E 172 21.770 39.430 39.339 1.00 0.00 +ATOM 2545 CA TRP E 172 23.609 40.100 38.577 1.00 0.00 C +ATOM 2546 HA TRP E 172 24.509 39.974 38.994 1.00 0.00 +ATOM 2547 CB TRP E 172 23.345 39.483 37.118 1.00 0.00 C +ATOM 2548 HB1 TRP E 172 23.883 39.958 36.422 1.00 0.00 +ATOM 2549 HB2 TRP E 172 22.375 39.527 36.877 1.00 0.00 +ATOM 2550 CG TRP E 172 23.767 38.039 37.149 1.00 0.00 C +ATOM 2551 CD1 TRP E 172 22.997 36.922 37.053 1.00 0.00 C +ATOM 2552 HD1 TRP E 172 22.009 36.927 36.896 1.00 0.00 +ATOM 2553 NE1 TRP E 172 23.749 35.797 37.199 1.00 0.00 N +ATOM 2554 HE1 TRP E 172 23.415 34.855 37.171 1.00 0.00 +ATOM 2555 CE2 TRP E 172 25.026 36.185 37.389 1.00 0.00 C +ATOM 2556 CZ2 TRP E 172 26.149 35.389 37.592 1.00 0.00 C +ATOM 2557 HZ2 TRP E 172 26.083 34.394 37.666 1.00 0.00 +ATOM 2558 CH2 TRP E 172 27.379 36.058 37.688 1.00 0.00 C +ATOM 2559 HH2 TRP E 172 28.225 35.527 37.739 1.00 0.00 +ATOM 2560 CZ3 TRP E 172 27.442 37.457 37.714 1.00 0.00 C +ATOM 2561 HZ3 TRP E 172 28.319 37.914 37.861 1.00 0.00 +ATOM 2562 CE3 TRP E 172 26.282 38.215 37.535 1.00 0.00 C +ATOM 2563 HE3 TRP E 172 26.326 39.214 37.537 1.00 0.00 +ATOM 2564 CD2 TRP E 172 25.075 37.572 37.355 1.00 0.00 C +ATOM 2565 C TRP E 172 23.394 41.605 38.454 1.00 0.00 C +ATOM 2566 O TRP E 172 24.221 42.347 37.855 1.00 0.00 O +ATOM 2567 N GLY E 173 22.232 42.015 38.979 1.00 0.00 N +ATOM 2568 H GLY E 173 21.630 41.336 39.399 1.00 0.00 +ATOM 2569 CA GLY E 173 21.811 43.402 38.963 1.00 0.00 C +ATOM 2570 HA1 GLY E 173 22.377 43.897 39.622 1.00 0.00 +ATOM 2571 HA2 GLY E 173 20.855 43.431 39.256 1.00 0.00 +ATOM 2572 C GLY E 173 21.952 44.032 37.572 1.00 0.00 C +ATOM 2573 O GLY E 173 21.597 43.420 36.542 1.00 0.00 O +ATOM 2574 N THR E 174 22.495 45.244 37.590 1.00 0.00 N +ATOM 2575 H THR E 174 22.799 45.649 38.452 1.00 0.00 +ATOM 2576 CA THR E 174 22.644 45.979 36.336 1.00 0.00 C +ATOM 2577 HA THR E 174 21.660 46.026 36.164 1.00 0.00 +ATOM 2578 CB THR E 174 23.250 47.418 36.429 1.00 0.00 C +ATOM 2579 HB THR E 174 23.214 47.886 35.546 1.00 0.00 +ATOM 2580 CG2 THR E 174 22.475 48.287 37.436 1.00 0.00 C +ATOM 2581 HG21 THR E 174 22.884 49.199 37.474 1.00 0.00 +ATOM 2582 HG22 THR E 174 21.521 48.362 37.147 1.00 0.00 +ATOM 2583 HG23 THR E 174 22.517 47.865 38.342 1.00 0.00 +ATOM 2584 OG1 THR E 174 24.680 47.351 36.718 1.00 0.00 O +ATOM 2585 HG1 THR E 174 25.052 48.277 36.774 1.00 0.00 +ATOM 2586 C THR E 174 23.287 45.222 35.181 1.00 0.00 C +ATOM 2587 O THR E 174 23.051 45.803 34.096 1.00 0.00 O +ATOM 2588 N LYS E 175 23.970 44.114 35.353 1.00 0.00 N +ATOM 2589 H LYS E 175 24.074 43.708 36.261 1.00 0.00 +ATOM 2590 CA LYS E 175 24.581 43.484 34.161 1.00 0.00 C +ATOM 2591 HA LYS E 175 25.096 44.237 33.752 1.00 0.00 +ATOM 2592 CB LYS E 175 25.616 42.424 34.471 1.00 0.00 C +ATOM 2593 HB1 LYS E 175 25.858 41.950 33.624 1.00 0.00 +ATOM 2594 HB2 LYS E 175 25.226 41.770 35.120 1.00 0.00 +ATOM 2595 CG LYS E 175 26.880 43.108 35.087 1.00 0.00 C +ATOM 2596 HG1 LYS E 175 26.733 44.091 35.200 1.00 0.00 +ATOM 2597 HG2 LYS E 175 27.683 42.955 34.511 1.00 0.00 +ATOM 2598 CD LYS E 175 27.260 42.673 36.327 1.00 0.00 C +ATOM 2599 HD1 LYS E 175 27.582 41.730 36.242 1.00 0.00 +ATOM 2600 HD2 LYS E 175 26.460 42.700 36.926 1.00 0.00 +ATOM 2601 CE LYS E 175 28.367 43.631 36.785 1.00 0.00 C +ATOM 2602 HE1 LYS E 175 29.253 43.172 36.712 1.00 0.00 +ATOM 2603 HE2 LYS E 175 28.205 43.893 37.736 1.00 0.00 +ATOM 2604 NZ LYS E 175 28.444 44.868 35.993 1.00 0.00 N +ATOM 2605 HZ1 LYS E 175 29.183 45.443 36.344 1.00 0.00 +ATOM 2606 HZ2 LYS E 175 28.625 44.640 35.036 1.00 0.00 +ATOM 2607 HZ3 LYS E 175 27.577 45.361 36.060 1.00 0.00 +ATOM 2608 C LYS E 175 23.552 43.030 33.139 1.00 0.00 C +ATOM 2609 O LYS E 175 23.635 43.320 31.961 1.00 0.00 O +ATOM 2610 N ILE E 176 22.573 42.335 33.638 1.00 0.00 N +ATOM 2611 H ILE E 176 22.578 42.160 34.623 1.00 0.00 +ATOM 2612 CA ILE E 176 21.472 41.796 32.859 1.00 0.00 C +ATOM 2613 HA ILE E 176 21.911 41.166 32.218 1.00 0.00 +ATOM 2614 CB ILE E 176 20.470 41.132 33.888 1.00 0.00 C +ATOM 2615 HB ILE E 176 19.994 41.842 34.407 1.00 0.00 +ATOM 2616 CG2 ILE E 176 19.379 40.333 33.167 1.00 0.00 C +ATOM 2617 HG21 ILE E 176 18.763 39.926 33.842 1.00 0.00 +ATOM 2618 HG22 ILE E 176 18.861 40.943 32.567 1.00 0.00 +ATOM 2619 HG23 ILE E 176 19.801 39.609 32.622 1.00 0.00 +ATOM 2620 CG1 ILE E 176 21.218 40.283 34.919 1.00 0.00 C +ATOM 2621 HG11 ILE E 176 20.535 39.786 35.453 1.00 0.00 +ATOM 2622 HG12 ILE E 176 21.719 40.908 35.518 1.00 0.00 +ATOM 2623 CD ILE E 176 22.224 39.254 34.346 1.00 0.00 C +ATOM 2624 HD1 ILE E 176 22.655 38.755 35.098 1.00 0.00 +ATOM 2625 HD2 ILE E 176 21.741 38.610 33.753 1.00 0.00 +ATOM 2626 HD3 ILE E 176 22.925 39.732 33.817 1.00 0.00 +ATOM 2627 C ILE E 176 20.784 42.767 31.912 1.00 0.00 C +ATOM 2628 O ILE E 176 20.037 43.678 32.262 1.00 0.00 O +ATOM 2629 N LYS E 177 20.891 42.517 30.610 1.00 0.00 N +ATOM 2630 H LYS E 177 21.453 41.742 30.319 1.00 0.00 +ATOM 2631 CA LYS E 177 20.223 43.325 29.577 1.00 0.00 C +ATOM 2632 HA LYS E 177 20.032 44.162 30.090 1.00 0.00 +ATOM 2633 CB LYS E 177 21.109 43.620 28.391 1.00 0.00 C +ATOM 2634 HB1 LYS E 177 20.689 44.359 27.864 1.00 0.00 +ATOM 2635 HB2 LYS E 177 21.160 42.796 27.827 1.00 0.00 +ATOM 2636 CG LYS E 177 22.534 44.040 28.796 1.00 0.00 C +ATOM 2637 HG1 LYS E 177 23.011 44.403 27.996 1.00 0.00 +ATOM 2638 HG2 LYS E 177 23.027 43.243 29.145 1.00 0.00 +ATOM 2639 CD LYS E 177 22.510 45.109 29.875 1.00 0.00 C +ATOM 2640 HD1 LYS E 177 22.247 44.704 30.751 1.00 0.00 +ATOM 2641 HD2 LYS E 177 21.857 45.826 29.630 1.00 0.00 +ATOM 2642 CE LYS E 177 23.903 45.695 29.977 1.00 0.00 C +ATOM 2643 HE1 LYS E 177 24.142 46.104 29.097 1.00 0.00 +ATOM 2644 HE2 LYS E 177 24.545 44.957 30.187 1.00 0.00 +ATOM 2645 NZ LYS E 177 24.061 46.741 31.019 1.00 0.00 N +ATOM 2646 HZ1 LYS E 177 25.005 47.072 31.019 1.00 0.00 +ATOM 2647 HZ2 LYS E 177 23.441 47.501 30.825 1.00 0.00 +ATOM 2648 HZ3 LYS E 177 23.844 46.354 31.915 1.00 0.00 +ATOM 2649 C LYS E 177 18.922 42.731 29.051 1.00 0.00 C +ATOM 2650 O LYS E 177 18.271 41.773 29.475 1.00 0.00 O +ATOM 2651 N ASP E 178 18.513 43.432 28.004 1.00 0.00 N +ATOM 2652 H ASP E 178 19.109 44.179 27.708 1.00 0.00 +ATOM 2653 CA ASP E 178 17.267 43.231 27.221 1.00 0.00 C +ATOM 2654 HA ASP E 178 16.507 42.851 27.748 1.00 0.00 +ATOM 2655 CB ASP E 178 16.582 44.551 26.850 1.00 0.00 C +ATOM 2656 HB1 ASP E 178 16.159 44.433 25.952 1.00 0.00 +ATOM 2657 HB2 ASP E 178 17.289 45.256 26.796 1.00 0.00 +ATOM 2658 CG ASP E 178 15.493 45.035 27.835 1.00 0.00 C +ATOM 2659 OD1 ASP E 178 15.124 44.397 28.870 1.00 0.00 O +ATOM 2660 OD2 ASP E 178 14.875 46.119 27.640 1.00 0.00 O +ATOM 2661 C ASP E 178 17.560 42.137 26.217 1.00 0.00 C +ATOM 2662 O ASP E 178 16.658 41.281 26.090 1.00 0.00 O +ATOM 2663 N ALA E 179 18.733 42.054 25.608 1.00 0.00 N +ATOM 2664 H ALA E 179 19.420 42.766 25.757 1.00 0.00 +ATOM 2665 CA ALA E 179 19.038 40.921 24.710 1.00 0.00 C +ATOM 2666 HA ALA E 179 18.162 40.622 24.332 1.00 0.00 +ATOM 2667 CB ALA E 179 19.899 41.340 23.522 1.00 0.00 C +ATOM 2668 HB1 ALA E 179 20.079 40.544 22.944 1.00 0.00 +ATOM 2669 HB2 ALA E 179 19.417 42.036 22.990 1.00 0.00 +ATOM 2670 HB3 ALA E 179 20.765 41.714 23.854 1.00 0.00 +ATOM 2671 C ALA E 179 19.683 39.779 25.518 1.00 0.00 C +ATOM 2672 O ALA E 179 20.572 39.080 25.012 1.00 0.00 O +ATOM 2673 N MET E 180 19.282 39.604 26.750 1.00 0.00 N +ATOM 2674 H MET E 180 18.580 40.238 27.074 1.00 0.00 +ATOM 2675 CA MET E 180 19.735 38.587 27.727 1.00 0.00 C +ATOM 2676 HA MET E 180 20.241 37.933 27.165 1.00 0.00 +ATOM 2677 CB MET E 180 20.730 39.044 28.782 1.00 0.00 C +ATOM 2678 HB1 MET E 180 20.901 38.266 29.387 1.00 0.00 +ATOM 2679 HB2 MET E 180 20.297 39.781 29.301 1.00 0.00 +ATOM 2680 CG MET E 180 22.068 39.554 28.368 1.00 0.00 C +ATOM 2681 HG1 MET E 180 21.878 40.229 27.655 1.00 0.00 +ATOM 2682 HG2 MET E 180 22.531 38.765 27.964 1.00 0.00 +ATOM 2683 SD MET E 180 22.958 40.250 29.784 1.00 0.00 S +ATOM 2684 CE MET E 180 24.252 41.130 29.013 1.00 0.00 C +ATOM 2685 HE1 MET E 180 24.821 41.565 29.711 1.00 0.00 +ATOM 2686 HE2 MET E 180 24.810 40.499 28.474 1.00 0.00 +ATOM 2687 HE3 MET E 180 23.867 41.831 28.412 1.00 0.00 +ATOM 2688 C MET E 180 18.473 38.044 28.449 1.00 0.00 C +ATOM 2689 O MET E 180 17.495 38.753 28.654 1.00 0.00 O +ATOM 2690 N ILE E 181 18.498 36.786 28.773 1.00 0.00 N +ATOM 2691 H ILE E 181 19.337 36.321 28.490 1.00 0.00 +ATOM 2692 CA ILE E 181 17.570 35.924 29.454 1.00 0.00 C +ATOM 2693 HA ILE E 181 17.003 36.621 29.893 1.00 0.00 +ATOM 2694 CB ILE E 181 16.567 35.105 28.588 1.00 0.00 C +ATOM 2695 HB ILE E 181 16.233 35.688 27.847 1.00 0.00 +ATOM 2696 CG2 ILE E 181 17.202 33.919 27.837 1.00 0.00 C +ATOM 2697 HG21 ILE E 181 16.499 33.445 27.307 1.00 0.00 +ATOM 2698 HG22 ILE E 181 17.913 34.257 27.221 1.00 0.00 +ATOM 2699 HG23 ILE E 181 17.606 33.285 28.496 1.00 0.00 +ATOM 2700 CG1 ILE E 181 15.413 34.627 29.547 1.00 0.00 C +ATOM 2701 HG11 ILE E 181 15.100 35.398 30.102 1.00 0.00 +ATOM 2702 HG12 ILE E 181 15.756 33.903 30.146 1.00 0.00 +ATOM 2703 CD ILE E 181 14.212 34.075 28.680 1.00 0.00 C +ATOM 2704 HD1 ILE E 181 13.477 33.770 29.285 1.00 0.00 +ATOM 2705 HD2 ILE E 181 13.872 34.800 28.081 1.00 0.00 +ATOM 2706 HD3 ILE E 181 14.528 33.305 28.125 1.00 0.00 +ATOM 2707 C ILE E 181 18.373 34.987 30.437 1.00 0.00 C +ATOM 2708 O ILE E 181 19.498 34.508 30.248 1.00 0.00 O +ATOM 2709 N CYS E 182 17.721 34.772 31.586 1.00 0.00 N +ATOM 2710 H CYS E 182 16.814 35.149 31.776 1.00 0.00 +ATOM 2711 CA CYS E 182 18.469 33.916 32.564 1.00 0.00 C +ATOM 2712 HA CYS E 182 19.341 33.667 32.143 1.00 0.00 +ATOM 2713 CB CYS E 182 18.776 34.698 33.822 1.00 0.00 C +ATOM 2714 HB1 CYS E 182 19.400 34.066 34.281 1.00 0.00 +ATOM 2715 HB2 CYS E 182 17.884 34.673 34.274 1.00 0.00 +ATOM 2716 SG CYS E 182 19.417 36.300 33.944 1.00 0.00 S +ATOM 2717 HG CYS E 182 19.512 36.549 34.908 1.00 0.00 +ATOM 2718 C CYS E 182 17.747 32.610 32.845 1.00 0.00 C +ATOM 2719 O CYS E 182 16.557 32.494 32.651 1.00 0.00 O +ATOM 2720 N ALA E 183 18.513 31.631 33.252 1.00 0.00 N +ATOM 2721 H ALA E 183 19.494 31.802 33.347 1.00 0.00 +ATOM 2722 CA ALA E 183 18.004 30.300 33.575 1.00 0.00 C +ATOM 2723 HA ALA E 183 17.069 30.411 33.911 1.00 0.00 +ATOM 2724 CB ALA E 183 18.036 29.377 32.354 1.00 0.00 C +ATOM 2725 HB1 ALA E 183 17.682 28.477 32.607 1.00 0.00 +ATOM 2726 HB2 ALA E 183 17.469 29.765 31.628 1.00 0.00 +ATOM 2727 HB3 ALA E 183 18.977 29.286 32.029 1.00 0.00 +ATOM 2728 C ALA E 183 18.988 29.711 34.571 1.00 0.00 C +ATOM 2729 O ALA E 183 20.158 29.902 34.377 1.00 0.00 O +ATOM 2730 N GLY E 184 18.459 28.945 35.536 1.00 0.00 N +ATOM 2731 H GLY E 184 17.468 28.828 35.598 1.00 0.00 +ATOM 2732 CA GLY E 184 19.348 28.273 36.509 1.00 0.00 C +ATOM 2733 HA1 GLY E 184 20.288 28.499 36.252 1.00 0.00 +ATOM 2734 HA2 GLY E 184 19.202 27.289 36.409 1.00 0.00 +ATOM 2735 C GLY E 184 19.161 28.629 37.966 1.00 0.00 C +ATOM 2736 O GLY E 184 18.078 29.024 38.432 1.00 0.00 O +ATOM 2737 N ALA E 185 20.250 28.469 38.659 1.00 0.00 N +ATOM 2738 H ALA E 185 21.089 28.154 38.214 1.00 0.00 +ATOM 2739 CA ALA E 185 20.238 28.757 40.115 1.00 0.00 C +ATOM 2740 HA ALA E 185 21.187 28.827 40.422 1.00 0.00 +ATOM 2741 CB ALA E 185 19.498 30.065 40.428 1.00 0.00 C +ATOM 2742 HB1 ALA E 185 19.510 30.227 41.415 1.00 0.00 +ATOM 2743 HB2 ALA E 185 19.951 30.824 39.960 1.00 0.00 +ATOM 2744 HB3 ALA E 185 18.552 29.996 40.113 1.00 0.00 +ATOM 2745 C ALA E 185 19.443 27.625 40.766 1.00 0.00 C +ATOM 2746 O ALA E 185 18.888 27.923 41.804 1.00 0.00 O +ATOM 2747 N SER E 186 19.431 26.522 40.089 1.00 0.00 N +ATOM 2748 H SER E 186 19.979 26.433 39.257 1.00 0.00 +ATOM 2749 CA SER E 186 18.608 25.408 40.553 1.00 0.00 C +ATOM 2750 HA SER E 186 18.331 25.706 41.466 1.00 0.00 +ATOM 2751 CB SER E 186 17.488 25.190 39.485 1.00 0.00 C +ATOM 2752 HB1 SER E 186 17.045 26.051 39.235 1.00 0.00 +ATOM 2753 HB2 SER E 186 16.798 24.540 39.802 1.00 0.00 +ATOM 2754 OG SER E 186 18.052 24.659 38.317 1.00 0.00 O +ATOM 2755 HG SER E 186 17.335 24.520 37.634 1.00 0.00 +ATOM 2756 C SER E 186 19.287 24.102 40.827 1.00 0.00 C +ATOM 2757 O SER E 186 18.593 23.096 41.060 1.00 0.00 O +ATOM 2758 N GLY E 187 20.576 24.094 40.853 1.00 0.00 N +ATOM 2759 H GLY E 187 21.049 24.970 40.758 1.00 0.00 +ATOM 2760 CA GLY E 187 21.406 22.876 41.014 1.00 0.00 C +ATOM 2761 HA1 GLY E 187 20.816 22.125 41.309 1.00 0.00 +ATOM 2762 HA2 GLY E 187 22.097 23.052 41.715 1.00 0.00 +ATOM 2763 C GLY E 187 22.083 22.533 39.662 1.00 0.00 C +ATOM 2764 O GLY E 187 22.794 21.509 39.549 1.00 0.00 O +ATOM 2765 N VAL E 188 21.902 23.367 38.650 1.00 0.00 N +ATOM 2766 H VAL E 188 21.369 24.205 38.766 1.00 0.00 +ATOM 2767 CA VAL E 188 22.511 23.027 37.338 1.00 0.00 C +ATOM 2768 HA VAL E 188 23.302 22.415 37.360 1.00 0.00 +ATOM 2769 CB VAL E 188 21.355 22.351 36.587 1.00 0.00 C +ATOM 2770 HB VAL E 188 20.486 22.709 36.928 1.00 0.00 +ATOM 2771 CG1 VAL E 188 21.250 22.697 35.134 1.00 0.00 C +ATOM 2772 HG11 VAL E 188 20.473 22.213 34.731 1.00 0.00 +ATOM 2773 HG12 VAL E 188 21.116 23.683 35.035 1.00 0.00 +ATOM 2774 HG13 VAL E 188 22.091 22.426 34.665 1.00 0.00 +ATOM 2775 CG2 VAL E 188 21.493 20.839 36.822 1.00 0.00 C +ATOM 2776 HG21 VAL E 188 20.755 20.359 36.347 1.00 0.00 +ATOM 2777 HG22 VAL E 188 22.375 20.526 36.470 1.00 0.00 +ATOM 2778 HG23 VAL E 188 21.439 20.648 37.802 1.00 0.00 +ATOM 2779 C VAL E 188 23.123 24.255 36.745 1.00 0.00 C +ATOM 2780 O VAL E 188 22.542 25.310 36.988 1.00 0.00 O +ATOM 2781 N SER E 189 24.220 24.114 36.043 1.00 0.00 N +ATOM 2782 H SER E 189 24.587 23.191 35.932 1.00 0.00 +ATOM 2783 CA SER E 189 24.951 25.229 35.404 1.00 0.00 C +ATOM 2784 HA SER E 189 24.256 25.909 35.168 1.00 0.00 +ATOM 2785 CB SER E 189 25.937 25.780 36.429 1.00 0.00 C +ATOM 2786 HB1 SER E 189 26.489 25.033 36.800 1.00 0.00 +ATOM 2787 HB2 SER E 189 25.436 26.225 37.172 1.00 0.00 +ATOM 2788 OG SER E 189 26.854 26.739 35.952 1.00 0.00 O +ATOM 2789 HG SER E 189 27.450 27.032 36.700 1.00 0.00 +ATOM 2790 C SER E 189 25.632 24.877 34.058 1.00 0.00 C +ATOM 2791 O SER E 189 26.139 23.757 33.861 1.00 0.00 O +ATOM 2792 N SER E 190 25.661 25.872 33.193 1.00 0.00 N +ATOM 2793 H SER E 190 25.227 26.734 33.457 1.00 0.00 +ATOM 2794 CA SER E 190 26.306 25.795 31.832 1.00 0.00 C +ATOM 2795 HA SER E 190 26.127 24.939 31.347 1.00 0.00 +ATOM 2796 CB SER E 190 25.749 26.743 30.810 1.00 0.00 C +ATOM 2797 HB1 SER E 190 26.287 26.687 29.969 1.00 0.00 +ATOM 2798 HB2 SER E 190 25.781 27.678 31.164 1.00 0.00 +ATOM 2799 OG SER E 190 24.414 26.492 30.452 1.00 0.00 O +ATOM 2800 HG SER E 190 24.120 27.163 29.771 1.00 0.00 +ATOM 2801 C SER E 190 27.778 26.058 32.223 1.00 0.00 C +ATOM 2802 O SER E 190 27.817 26.857 33.216 1.00 0.00 O +ATOM 2803 N CYS E 191 28.783 25.479 31.631 1.00 0.00 N +ATOM 2804 H CYS E 191 28.626 24.862 30.860 1.00 0.00 +ATOM 2805 CA CYS E 191 30.163 25.741 32.108 1.00 0.00 C +ATOM 2806 HA CYS E 191 30.112 26.592 32.631 1.00 0.00 +ATOM 2807 CB CYS E 191 30.704 24.681 33.075 1.00 0.00 C +ATOM 2808 HB1 CYS E 191 31.008 23.973 32.437 1.00 0.00 +ATOM 2809 HB2 CYS E 191 29.863 24.383 33.527 1.00 0.00 +ATOM 2810 SG CYS E 191 31.999 25.034 34.303 1.00 0.00 S +ATOM 2811 HG CYS E 191 32.199 24.205 34.825 1.00 0.00 +ATOM 2812 C CYS E 191 31.075 25.839 30.866 1.00 0.00 C +ATOM 2813 O CYS E 191 30.558 25.550 29.783 1.00 0.00 O +ATOM 2814 N MET E 192 32.355 26.165 31.008 1.00 0.00 N +ATOM 2815 H MET E 192 32.650 26.376 31.940 1.00 0.00 +ATOM 2816 CA MET E 192 33.384 26.255 29.982 1.00 0.00 C +ATOM 2817 HA MET E 192 33.267 27.116 29.487 1.00 0.00 +ATOM 2818 CB MET E 192 34.754 26.396 30.599 1.00 0.00 C +ATOM 2819 HB1 MET E 192 35.432 26.262 29.876 1.00 0.00 +ATOM 2820 HB2 MET E 192 34.856 25.679 31.289 1.00 0.00 +ATOM 2821 CG MET E 192 35.042 27.719 31.262 1.00 0.00 C +ATOM 2822 HG1 MET E 192 34.684 28.414 30.638 1.00 0.00 +ATOM 2823 HG2 MET E 192 36.039 27.787 31.301 1.00 0.00 +ATOM 2824 SD MET E 192 34.254 27.757 32.909 1.00 0.00 S +ATOM 2825 CE MET E 192 34.063 29.445 33.211 1.00 0.00 C +ATOM 2826 HE1 MET E 192 33.633 29.577 34.104 1.00 0.00 +ATOM 2827 HE2 MET E 192 34.959 29.888 33.204 1.00 0.00 +ATOM 2828 HE3 MET E 192 33.486 29.848 32.500 1.00 0.00 +ATOM 2829 C MET E 192 33.194 25.092 28.978 1.00 0.00 C +ATOM 2830 O MET E 192 33.211 23.879 29.205 1.00 0.00 O +ATOM 2831 N GLY E 193 32.898 25.545 27.751 1.00 0.00 N +ATOM 2832 H GLY E 193 32.806 26.532 27.619 1.00 0.00 +ATOM 2833 CA GLY E 193 32.703 24.669 26.596 1.00 0.00 C +ATOM 2834 HA1 GLY E 193 33.129 23.789 26.805 1.00 0.00 +ATOM 2835 HA2 GLY E 193 33.166 25.087 25.814 1.00 0.00 +ATOM 2836 C GLY E 193 31.253 24.446 26.250 1.00 0.00 C +ATOM 2837 O GLY E 193 31.008 23.585 25.426 1.00 0.00 O +ATOM 2838 N ASP E 194 30.374 25.185 26.892 1.00 0.00 N +ATOM 2839 H ASP E 194 30.685 25.846 27.574 1.00 0.00 +ATOM 2840 CA ASP E 194 28.937 25.045 26.613 1.00 0.00 C +ATOM 2841 HA ASP E 194 28.902 24.147 26.175 1.00 0.00 +ATOM 2842 CB ASP E 194 28.072 25.031 27.870 1.00 0.00 C +ATOM 2843 HB1 ASP E 194 27.161 25.353 27.614 1.00 0.00 +ATOM 2844 HB2 ASP E 194 28.479 25.668 28.525 1.00 0.00 +ATOM 2845 CG ASP E 194 27.874 23.749 28.599 1.00 0.00 C +ATOM 2846 OD1 ASP E 194 27.913 22.816 27.809 1.00 0.00 O +ATOM 2847 OD2 ASP E 194 27.752 23.636 29.818 1.00 0.00 O +ATOM 2848 C ASP E 194 28.414 26.182 25.693 1.00 0.00 C +ATOM 2849 O ASP E 194 27.365 26.018 25.069 1.00 0.00 O +ATOM 2850 N SER E 195 29.198 27.202 25.755 1.00 0.00 N +ATOM 2851 H SER E 195 30.017 27.134 26.324 1.00 0.00 +ATOM 2852 CA SER E 195 28.958 28.448 25.043 1.00 0.00 C +ATOM 2853 HA SER E 195 28.173 28.872 25.494 1.00 0.00 +ATOM 2854 CB SER E 195 30.167 29.337 25.187 1.00 0.00 C +ATOM 2855 HB1 SER E 195 30.159 30.020 24.456 1.00 0.00 +ATOM 2856 HB2 SER E 195 30.993 28.779 25.112 1.00 0.00 +ATOM 2857 OG SER E 195 30.317 30.065 26.374 1.00 0.00 O +ATOM 2858 HG SER E 195 31.157 30.606 26.329 1.00 0.00 +ATOM 2859 C SER E 195 28.552 28.242 23.588 1.00 0.00 C +ATOM 2860 O SER E 195 29.195 27.456 22.904 1.00 0.00 O +ATOM 2861 N GLY E 196 27.527 28.907 23.109 1.00 0.00 N +ATOM 2862 H GLY E 196 27.069 29.517 23.755 1.00 0.00 +ATOM 2863 CA GLY E 196 26.961 28.878 21.756 1.00 0.00 C +ATOM 2864 HA1 GLY E 196 27.710 28.679 21.125 1.00 0.00 +ATOM 2865 HA2 GLY E 196 26.598 29.790 21.566 1.00 0.00 +ATOM 2866 C GLY E 196 25.854 27.851 21.552 1.00 0.00 C +ATOM 2867 O GLY E 196 25.068 27.889 20.571 1.00 0.00 O +ATOM 2868 N GLY E 197 25.790 26.921 22.485 1.00 0.00 N +ATOM 2869 H GLY E 197 26.439 26.943 23.245 1.00 0.00 +ATOM 2870 CA GLY E 197 24.779 25.850 22.428 1.00 0.00 C +ATOM 2871 HA1 GLY E 197 25.053 25.124 23.059 1.00 0.00 +ATOM 2872 HA2 GLY E 197 24.755 25.489 21.496 1.00 0.00 +ATOM 2873 C GLY E 197 23.397 26.390 22.818 1.00 0.00 C +ATOM 2874 O GLY E 197 23.169 27.544 23.132 1.00 0.00 O +ATOM 2875 N PRO E 198 22.435 25.500 22.803 1.00 0.00 N +ATOM 2876 CD PRO E 198 22.531 24.089 22.353 1.00 0.00 C +ATOM 2877 HD1 PRO E 198 22.813 23.503 23.113 1.00 0.00 +ATOM 2878 HD2 PRO E 198 23.192 24.009 21.607 1.00 0.00 +ATOM 2879 CG PRO E 198 21.139 23.727 21.881 1.00 0.00 C +ATOM 2880 HG1 PRO E 198 20.779 22.949 22.395 1.00 0.00 +ATOM 2881 HG2 PRO E 198 21.138 23.511 20.905 1.00 0.00 +ATOM 2882 CB PRO E 198 20.308 24.911 22.127 1.00 0.00 C +ATOM 2883 HB1 PRO E 198 19.440 24.611 22.522 1.00 0.00 +ATOM 2884 HB2 PRO E 198 20.137 25.365 21.252 1.00 0.00 +ATOM 2885 CA PRO E 198 21.092 25.855 23.118 1.00 0.00 C +ATOM 2886 HA PRO E 198 21.113 26.853 23.051 1.00 0.00 +ATOM 2887 C PRO E 198 20.503 25.751 24.518 1.00 0.00 C +ATOM 2888 O PRO E 198 20.875 24.946 25.359 1.00 0.00 O +ATOM 2889 N LEU E 199 19.500 26.588 24.671 1.00 0.00 N +ATOM 2890 H LEU E 199 19.353 27.235 23.923 1.00 0.00 +ATOM 2891 CA LEU E 199 18.583 26.691 25.784 1.00 0.00 C +ATOM 2892 HA LEU E 199 18.764 26.023 26.506 1.00 0.00 +ATOM 2893 CB LEU E 199 18.713 27.897 26.723 1.00 0.00 C +ATOM 2894 HB1 LEU E 199 18.649 28.730 26.173 1.00 0.00 +ATOM 2895 HB2 LEU E 199 19.610 27.856 27.163 1.00 0.00 +ATOM 2896 CG LEU E 199 17.627 27.947 27.822 1.00 0.00 C +ATOM 2897 HG LEU E 199 16.759 27.598 27.468 1.00 0.00 +ATOM 2898 CD1 LEU E 199 17.927 27.048 28.947 1.00 0.00 C +ATOM 2899 HD11 LEU E 199 17.200 27.114 29.630 1.00 0.00 +ATOM 2900 HD12 LEU E 199 17.987 26.107 28.615 1.00 0.00 +ATOM 2901 HD13 LEU E 199 18.798 27.312 29.361 1.00 0.00 +ATOM 2902 CD2 LEU E 199 17.468 29.389 28.296 1.00 0.00 C +ATOM 2903 HD21 LEU E 199 16.767 29.431 29.008 1.00 0.00 +ATOM 2904 HD22 LEU E 199 18.338 29.716 28.666 1.00 0.00 +ATOM 2905 HD23 LEU E 199 17.195 29.965 27.525 1.00 0.00 +ATOM 2906 C LEU E 199 17.276 26.548 24.921 1.00 0.00 C +ATOM 2907 O LEU E 199 16.888 27.466 24.208 1.00 0.00 O +ATOM 2908 N VAL E 200 16.655 25.405 24.922 1.00 0.00 N +ATOM 2909 H VAL E 200 17.071 24.713 25.512 1.00 0.00 +ATOM 2910 CA VAL E 200 15.481 24.958 24.230 1.00 0.00 C +ATOM 2911 HA VAL E 200 15.128 25.758 23.745 1.00 0.00 +ATOM 2912 CB VAL E 200 15.902 23.863 23.213 1.00 0.00 C +ATOM 2913 HB VAL E 200 15.113 23.762 22.607 1.00 0.00 +ATOM 2914 CG1 VAL E 200 17.176 24.330 22.512 1.00 0.00 C +ATOM 2915 HG11 VAL E 200 17.466 23.638 21.851 1.00 0.00 +ATOM 2916 HG12 VAL E 200 16.998 25.191 22.036 1.00 0.00 +ATOM 2917 HG13 VAL E 200 17.899 24.466 23.190 1.00 0.00 +ATOM 2918 CG2 VAL E 200 16.055 22.430 23.670 1.00 0.00 C +ATOM 2919 HG21 VAL E 200 16.329 21.860 22.895 1.00 0.00 +ATOM 2920 HG22 VAL E 200 16.754 22.380 24.383 1.00 0.00 +ATOM 2921 HG23 VAL E 200 15.183 22.101 24.034 1.00 0.00 +ATOM 2922 C VAL E 200 14.322 24.618 25.154 1.00 0.00 C +ATOM 2923 O VAL E 200 14.247 23.768 26.079 1.00 0.00 O +ATOM 2924 N CYS E 201 13.287 25.404 24.834 1.00 0.00 N +ATOM 2925 H CYS E 201 13.424 26.041 24.075 1.00 0.00 +ATOM 2926 CA CYS E 201 11.950 25.426 25.494 1.00 0.00 C +ATOM 2927 HA CYS E 201 11.895 24.862 26.318 1.00 0.00 +ATOM 2928 CB CYS E 201 11.593 26.744 26.187 1.00 0.00 C +ATOM 2929 HB1 CYS E 201 10.773 26.504 26.707 1.00 0.00 +ATOM 2930 HB2 CYS E 201 11.341 27.335 25.420 1.00 0.00 +ATOM 2931 SG CYS E 201 12.866 27.528 27.255 1.00 0.00 S +ATOM 2932 HG CYS E 201 12.501 28.375 27.641 1.00 0.00 +ATOM 2933 C CYS E 201 11.042 24.865 24.387 1.00 0.00 C +ATOM 2934 O CYS E 201 11.104 25.134 23.190 1.00 0.00 O +ATOM 2935 N LYS E 202 10.210 23.951 24.819 1.00 0.00 N +ATOM 2936 H LYS E 202 10.237 23.742 25.797 1.00 0.00 +ATOM 2937 CA LYS E 202 9.242 23.203 24.010 1.00 0.00 C +ATOM 2938 HA LYS E 202 9.612 23.071 23.090 1.00 0.00 +ATOM 2939 CB LYS E 202 9.037 21.776 24.535 1.00 0.00 C +ATOM 2940 HB1 LYS E 202 8.729 21.828 25.485 1.00 0.00 +ATOM 2941 HB2 LYS E 202 9.912 21.294 24.494 1.00 0.00 +ATOM 2942 CG LYS E 202 8.019 20.966 23.756 1.00 0.00 C +ATOM 2943 HG1 LYS E 202 7.956 21.334 22.828 1.00 0.00 +ATOM 2944 HG2 LYS E 202 7.130 21.045 24.208 1.00 0.00 +ATOM 2945 CD LYS E 202 8.397 19.500 23.675 1.00 0.00 C +ATOM 2946 HD1 LYS E 202 9.251 19.420 23.161 1.00 0.00 +ATOM 2947 HD2 LYS E 202 7.671 19.011 23.192 1.00 0.00 +ATOM 2948 CE LYS E 202 8.588 18.864 25.049 1.00 0.00 C +ATOM 2949 HE1 LYS E 202 7.944 19.230 25.720 1.00 0.00 +ATOM 2950 HE2 LYS E 202 9.522 18.981 25.385 1.00 0.00 +ATOM 2951 NZ LYS E 202 8.295 17.421 24.741 1.00 0.00 N +ATOM 2952 HZ1 LYS E 202 8.386 16.877 25.575 1.00 0.00 +ATOM 2953 HZ2 LYS E 202 7.363 17.338 24.389 1.00 0.00 +ATOM 2954 HZ3 LYS E 202 8.941 17.089 24.054 1.00 0.00 +ATOM 2955 C LYS E 202 7.989 24.057 23.895 1.00 0.00 C +ATOM 2956 O LYS E 202 7.390 24.585 24.823 1.00 0.00 O +ATOM 2957 N LYS E 203 7.634 24.251 22.658 1.00 0.00 N +ATOM 2958 H LYS E 203 8.174 23.836 21.926 1.00 0.00 +ATOM 2959 CA LYS E 203 6.465 25.061 22.310 1.00 0.00 C +ATOM 2960 HA LYS E 203 5.989 25.269 23.165 1.00 0.00 +ATOM 2961 CB LYS E 203 6.913 26.324 21.612 1.00 0.00 C +ATOM 2962 HB1 LYS E 203 7.401 26.075 20.775 1.00 0.00 +ATOM 2963 HB2 LYS E 203 7.528 26.828 22.219 1.00 0.00 +ATOM 2964 CG LYS E 203 5.724 27.208 21.256 1.00 0.00 C +ATOM 2965 HG1 LYS E 203 5.355 27.629 22.085 1.00 0.00 +ATOM 2966 HG2 LYS E 203 5.014 26.658 20.817 1.00 0.00 +ATOM 2967 CD LYS E 203 6.239 28.296 20.285 1.00 0.00 C +ATOM 2968 HD1 LYS E 203 5.565 29.032 20.227 1.00 0.00 +ATOM 2969 HD2 LYS E 203 6.371 27.893 19.379 1.00 0.00 +ATOM 2970 CE LYS E 203 7.560 28.888 20.747 1.00 0.00 C +ATOM 2971 HE1 LYS E 203 8.131 28.165 21.135 1.00 0.00 +ATOM 2972 HE2 LYS E 203 7.387 29.585 21.443 1.00 0.00 +ATOM 2973 NZ LYS E 203 8.293 29.518 19.611 1.00 0.00 N +ATOM 2974 HZ1 LYS E 203 9.157 29.899 19.942 1.00 0.00 +ATOM 2975 HZ2 LYS E 203 8.479 28.829 18.911 1.00 0.00 +ATOM 2976 HZ3 LYS E 203 7.735 30.249 19.219 1.00 0.00 +ATOM 2977 C LYS E 203 5.581 24.288 21.343 1.00 0.00 C +ATOM 2978 O LYS E 203 6.054 24.210 20.175 1.00 0.00 O +ATOM 2979 N ASN E 204 4.485 23.739 21.868 1.00 0.00 N +ATOM 2980 H ASN E 204 4.284 23.792 22.846 1.00 0.00 +ATOM 2981 CA ASN E 204 3.583 23.046 20.919 1.00 0.00 C +ATOM 2982 HA ASN E 204 2.895 22.664 21.536 1.00 0.00 +ATOM 2983 CB ASN E 204 3.133 24.096 19.862 1.00 0.00 C +ATOM 2984 HB1 ASN E 204 2.897 23.619 19.015 1.00 0.00 +ATOM 2985 HB2 ASN E 204 3.891 24.725 19.690 1.00 0.00 +ATOM 2986 CG ASN E 204 1.940 24.930 20.255 1.00 0.00 C +ATOM 2987 OD1 ASN E 204 1.147 24.437 21.091 1.00 0.00 O +ATOM 2988 ND2 ASN E 204 1.762 26.137 19.721 1.00 0.00 N +ATOM 2989 HD21 ASN E 204 2.420 26.492 19.058 1.00 0.00 +ATOM 2990 HD22 ASN E 204 0.970 26.688 19.983 1.00 0.00 +ATOM 2991 C ASN E 204 4.138 21.862 20.124 1.00 0.00 C +ATOM 2992 O ASN E 204 3.725 21.742 18.953 1.00 0.00 O +ATOM 2993 N GLY E 205 4.979 21.078 20.738 1.00 0.00 N +ATOM 2994 H GLY E 205 5.233 21.304 21.678 1.00 0.00 +ATOM 2995 CA GLY E 205 5.577 19.879 20.128 1.00 0.00 C +ATOM 2996 HA1 GLY E 205 5.045 19.645 19.314 1.00 0.00 +ATOM 2997 HA2 GLY E 205 5.520 19.131 20.789 1.00 0.00 +ATOM 2998 C GLY E 205 7.043 20.128 19.743 1.00 0.00 C +ATOM 2999 O GLY E 205 7.924 19.248 19.814 1.00 0.00 O +ATOM 3000 N ALA E 206 7.258 21.368 19.348 1.00 0.00 N +ATOM 3001 H ALA E 206 6.499 22.019 19.330 1.00 0.00 +ATOM 3002 CA ALA E 206 8.573 21.797 18.942 1.00 0.00 C +ATOM 3003 HA ALA E 206 8.930 20.999 18.457 1.00 0.00 +ATOM 3004 CB ALA E 206 8.364 23.143 18.222 1.00 0.00 C +ATOM 3005 HB1 ALA E 206 9.247 23.496 17.913 1.00 0.00 +ATOM 3006 HB2 ALA E 206 7.764 23.009 17.433 1.00 0.00 +ATOM 3007 HB3 ALA E 206 7.945 23.797 18.852 1.00 0.00 +ATOM 3008 C ALA E 206 9.501 22.212 20.066 1.00 0.00 C +ATOM 3009 O ALA E 206 9.050 22.892 20.998 1.00 0.00 O +ATOM 3010 N TRP E 207 10.742 21.859 19.825 1.00 0.00 N +ATOM 3011 H TRP E 207 10.953 21.306 19.019 1.00 0.00 +ATOM 3012 CA TRP E 207 11.845 22.278 20.749 1.00 0.00 C +ATOM 3013 HA TRP E 207 11.620 22.365 21.719 1.00 0.00 +ATOM 3014 CB TRP E 207 12.899 21.262 20.894 1.00 0.00 C +ATOM 3015 HB1 TRP E 207 13.731 21.732 21.189 1.00 0.00 +ATOM 3016 HB2 TRP E 207 13.049 20.853 19.994 1.00 0.00 +ATOM 3017 CG TRP E 207 12.624 20.164 21.858 1.00 0.00 C +ATOM 3018 CD1 TRP E 207 12.385 18.847 21.608 1.00 0.00 C +ATOM 3019 HD1 TRP E 207 12.353 18.435 20.697 1.00 0.00 +ATOM 3020 NE1 TRP E 207 12.194 18.167 22.782 1.00 0.00 N +ATOM 3021 HE1 TRP E 207 11.974 17.195 22.862 1.00 0.00 +ATOM 3022 CE2 TRP E 207 12.354 19.040 23.832 1.00 0.00 C +ATOM 3023 CZ2 TRP E 207 12.275 18.810 25.199 1.00 0.00 C +ATOM 3024 HZ2 TRP E 207 12.074 17.910 25.585 1.00 0.00 +ATOM 3025 CH2 TRP E 207 12.500 19.939 25.991 1.00 0.00 C +ATOM 3026 HH2 TRP E 207 12.458 19.824 26.983 1.00 0.00 +ATOM 3027 CZ3 TRP E 207 12.778 21.211 25.502 1.00 0.00 C +ATOM 3028 HZ3 TRP E 207 12.939 21.974 26.128 1.00 0.00 +ATOM 3029 CE3 TRP E 207 12.827 21.401 24.132 1.00 0.00 C +ATOM 3030 HE3 TRP E 207 13.004 22.311 23.757 1.00 0.00 +ATOM 3031 CD2 TRP E 207 12.629 20.323 23.280 1.00 0.00 C +ATOM 3032 C TRP E 207 12.245 23.577 20.014 1.00 0.00 C +ATOM 3033 O TRP E 207 12.503 23.544 18.817 1.00 0.00 O +ATOM 3034 N THR E 208 12.173 24.682 20.755 1.00 0.00 N +ATOM 3035 H THR E 208 11.908 24.572 21.713 1.00 0.00 +ATOM 3036 CA THR E 208 12.447 26.036 20.292 1.00 0.00 C +ATOM 3037 HA THR E 208 12.733 25.794 19.365 1.00 0.00 +ATOM 3038 CB THR E 208 11.146 26.972 20.446 1.00 0.00 C +ATOM 3039 HB THR E 208 10.855 27.187 21.378 1.00 0.00 +ATOM 3040 CG2 THR E 208 11.307 28.357 19.869 1.00 0.00 C +ATOM 3041 HG21 THR E 208 10.462 28.874 20.003 1.00 0.00 +ATOM 3042 HG22 THR E 208 12.061 28.825 20.331 1.00 0.00 +ATOM 3043 HG23 THR E 208 11.505 28.290 18.891 1.00 0.00 +ATOM 3044 OG1 THR E 208 10.117 26.203 19.790 1.00 0.00 O +ATOM 3045 HG1 THR E 208 9.252 26.703 19.829 1.00 0.00 +ATOM 3046 C THR E 208 13.634 26.783 20.933 1.00 0.00 C +ATOM 3047 O THR E 208 13.647 27.000 22.156 1.00 0.00 O +ATOM 3048 N LEU E 209 14.520 27.255 20.036 1.00 0.00 N +ATOM 3049 H LEU E 209 14.378 27.037 19.070 1.00 0.00 +ATOM 3050 CA LEU E 209 15.673 28.065 20.398 1.00 0.00 C +ATOM 3051 HA LEU E 209 16.147 27.434 21.013 1.00 0.00 +ATOM 3052 CB LEU E 209 16.487 28.455 19.127 1.00 0.00 C +ATOM 3053 HB1 LEU E 209 16.154 29.321 18.753 1.00 0.00 +ATOM 3054 HB2 LEU E 209 16.410 27.740 18.432 1.00 0.00 +ATOM 3055 CG LEU E 209 17.953 28.606 19.552 1.00 0.00 C +ATOM 3056 HG LEU E 209 18.048 29.283 20.282 1.00 0.00 +ATOM 3057 CD1 LEU E 209 18.425 27.215 20.037 1.00 0.00 C +ATOM 3058 HD11 LEU E 209 19.381 27.269 20.325 1.00 0.00 +ATOM 3059 HD12 LEU E 209 17.861 26.922 20.809 1.00 0.00 +ATOM 3060 HD13 LEU E 209 18.338 26.555 19.291 1.00 0.00 +ATOM 3061 CD2 LEU E 209 18.811 29.176 18.444 1.00 0.00 C +ATOM 3062 HD21 LEU E 209 19.756 29.258 18.762 1.00 0.00 +ATOM 3063 HD22 LEU E 209 18.778 28.568 17.651 1.00 0.00 +ATOM 3064 HD23 LEU E 209 18.467 30.079 18.187 1.00 0.00 +ATOM 3065 C LEU E 209 15.354 29.361 21.177 1.00 0.00 C +ATOM 3066 O LEU E 209 15.080 30.460 20.604 1.00 0.00 O +ATOM 3067 N VAL E 210 15.454 29.183 22.505 1.00 0.00 N +ATOM 3068 H VAL E 210 15.697 28.285 22.873 1.00 0.00 +ATOM 3069 CA VAL E 210 15.198 30.348 23.449 1.00 0.00 C +ATOM 3070 HA VAL E 210 14.811 31.095 22.908 1.00 0.00 +ATOM 3071 CB VAL E 210 14.170 29.906 24.478 1.00 0.00 C +ATOM 3072 HB VAL E 210 14.494 29.071 24.923 1.00 0.00 +ATOM 3073 CG1 VAL E 210 13.972 31.035 25.483 1.00 0.00 C +ATOM 3074 HG11 VAL E 210 13.297 30.758 26.167 1.00 0.00 +ATOM 3075 HG12 VAL E 210 14.841 31.236 25.935 1.00 0.00 +ATOM 3076 HG13 VAL E 210 13.647 31.852 25.007 1.00 0.00 +ATOM 3077 CG2 VAL E 210 12.842 29.620 23.818 1.00 0.00 C +ATOM 3078 HG21 VAL E 210 12.181 29.331 24.511 1.00 0.00 +ATOM 3079 HG22 VAL E 210 12.510 30.447 23.365 1.00 0.00 +ATOM 3080 HG23 VAL E 210 12.956 28.892 23.142 1.00 0.00 +ATOM 3081 C VAL E 210 16.412 31.103 23.981 1.00 0.00 C +ATOM 3082 O VAL E 210 16.427 32.336 24.154 1.00 0.00 O +ATOM 3083 N GLY E 211 17.540 30.460 24.175 1.00 0.00 N +ATOM 3084 H GLY E 211 17.565 29.471 24.032 1.00 0.00 +ATOM 3085 CA GLY E 211 18.774 31.154 24.599 1.00 0.00 C +ATOM 3086 HA1 GLY E 211 18.845 31.091 25.595 1.00 0.00 +ATOM 3087 HA2 GLY E 211 18.704 32.114 24.330 1.00 0.00 +ATOM 3088 C GLY E 211 20.007 30.499 23.932 1.00 0.00 C +ATOM 3089 O GLY E 211 19.967 29.401 23.332 1.00 0.00 O +ATOM 3090 N ILE E 212 21.131 31.185 24.078 1.00 0.00 N +ATOM 3091 H ILE E 212 21.102 32.052 24.576 1.00 0.00 +ATOM 3092 CA ILE E 212 22.425 30.724 23.536 1.00 0.00 C +ATOM 3093 HA ILE E 212 22.258 29.836 23.108 1.00 0.00 +ATOM 3094 CB ILE E 212 23.081 31.556 22.385 1.00 0.00 C +ATOM 3095 HB ILE E 212 22.806 32.495 22.592 1.00 0.00 +ATOM 3096 CG2 ILE E 212 24.630 31.484 22.352 1.00 0.00 C +ATOM 3097 HG21 ILE E 212 24.973 32.038 21.593 1.00 0.00 +ATOM 3098 HG22 ILE E 212 24.998 31.834 23.213 1.00 0.00 +ATOM 3099 HG23 ILE E 212 24.917 30.534 22.228 1.00 0.00 +ATOM 3100 CG1 ILE E 212 22.578 31.130 20.974 1.00 0.00 C +ATOM 3101 HG11 ILE E 212 22.085 30.263 21.043 1.00 0.00 +ATOM 3102 HG12 ILE E 212 23.360 31.021 20.360 1.00 0.00 +ATOM 3103 CD ILE E 212 21.612 32.270 20.438 1.00 0.00 C +ATOM 3104 HD1 ILE E 212 21.274 32.021 19.531 1.00 0.00 +ATOM 3105 HD2 ILE E 212 20.840 32.374 21.065 1.00 0.00 +ATOM 3106 HD3 ILE E 212 22.114 33.133 20.381 1.00 0.00 +ATOM 3107 C ILE E 212 23.314 30.763 24.786 1.00 0.00 C +ATOM 3108 O ILE E 212 23.166 31.879 25.325 1.00 0.00 O +ATOM 3109 N VAL E 213 24.062 29.750 25.126 1.00 0.00 N +ATOM 3110 H VAL E 213 24.097 28.914 24.579 1.00 0.00 +ATOM 3111 CA VAL E 213 24.847 29.903 26.350 1.00 0.00 C +ATOM 3112 HA VAL E 213 24.218 30.037 27.116 1.00 0.00 +ATOM 3113 CB VAL E 213 25.637 28.646 26.667 1.00 0.00 C +ATOM 3114 HB VAL E 213 26.146 28.388 25.846 1.00 0.00 +ATOM 3115 CG1 VAL E 213 26.610 28.961 27.802 1.00 0.00 C +ATOM 3116 HG11 VAL E 213 27.140 28.142 28.024 1.00 0.00 +ATOM 3117 HG12 VAL E 213 27.230 29.692 27.516 1.00 0.00 +ATOM 3118 HG13 VAL E 213 26.097 29.255 28.609 1.00 0.00 +ATOM 3119 CG2 VAL E 213 24.758 27.427 26.972 1.00 0.00 C +ATOM 3120 HG21 VAL E 213 25.339 26.638 27.171 1.00 0.00 +ATOM 3121 HG22 VAL E 213 24.179 27.623 27.764 1.00 0.00 +ATOM 3122 HG23 VAL E 213 24.182 27.225 26.180 1.00 0.00 +ATOM 3123 C VAL E 213 25.742 31.121 26.162 1.00 0.00 C +ATOM 3124 O VAL E 213 26.447 31.046 25.122 1.00 0.00 O +ATOM 3125 N SER E 214 25.692 32.041 27.079 1.00 0.00 N +ATOM 3126 H SER E 214 25.073 31.932 27.857 1.00 0.00 +ATOM 3127 CA SER E 214 26.539 33.242 26.982 1.00 0.00 C +ATOM 3128 HA SER E 214 26.926 33.202 26.061 1.00 0.00 +ATOM 3129 CB SER E 214 25.728 34.520 27.084 1.00 0.00 C +ATOM 3130 HB1 SER E 214 25.490 34.710 28.037 1.00 0.00 +ATOM 3131 HB2 SER E 214 24.892 34.450 26.540 1.00 0.00 +ATOM 3132 OG SER E 214 26.469 35.624 26.596 1.00 0.00 O +ATOM 3133 HG SER E 214 25.918 36.455 26.672 1.00 0.00 +ATOM 3134 C SER E 214 27.689 33.218 27.994 1.00 0.00 C +ATOM 3135 O SER E 214 28.854 32.750 27.829 1.00 0.00 O +ATOM 3136 N TRP E 215 27.352 33.692 29.156 1.00 0.00 N +ATOM 3137 H TRP E 215 26.404 33.988 29.271 1.00 0.00 +ATOM 3138 CA TRP E 215 28.247 33.832 30.322 1.00 0.00 C +ATOM 3139 HA TRP E 215 28.990 33.166 30.258 1.00 0.00 +ATOM 3140 CB TRP E 215 28.745 35.302 30.284 1.00 0.00 C +ATOM 3141 HB1 TRP E 215 29.134 35.489 29.382 1.00 0.00 +ATOM 3142 HB2 TRP E 215 29.450 35.424 30.983 1.00 0.00 +ATOM 3143 CG TRP E 215 27.721 36.342 30.528 1.00 0.00 C +ATOM 3144 CD1 TRP E 215 26.901 36.930 29.607 1.00 0.00 C +ATOM 3145 HD1 TRP E 215 26.927 36.734 28.627 1.00 0.00 +ATOM 3146 NE1 TRP E 215 26.046 37.813 30.185 1.00 0.00 N +ATOM 3147 HE1 TRP E 215 25.341 38.340 29.711 1.00 0.00 +ATOM 3148 CE2 TRP E 215 26.318 37.859 31.545 1.00 0.00 C +ATOM 3149 CZ2 TRP E 215 25.750 38.665 32.543 1.00 0.00 C +ATOM 3150 HZ2 TRP E 215 25.016 39.315 32.347 1.00 0.00 +ATOM 3151 CH2 TRP E 215 26.269 38.504 33.814 1.00 0.00 C +ATOM 3152 HH2 TRP E 215 25.897 39.049 34.566 1.00 0.00 +ATOM 3153 CZ3 TRP E 215 27.312 37.588 34.076 1.00 0.00 C +ATOM 3154 HZ3 TRP E 215 27.647 37.495 35.013 1.00 0.00 +ATOM 3155 CE3 TRP E 215 27.882 36.821 33.090 1.00 0.00 C +ATOM 3156 HE3 TRP E 215 28.630 36.189 33.292 1.00 0.00 +ATOM 3157 CD2 TRP E 215 27.379 36.957 31.799 1.00 0.00 C +ATOM 3158 C TRP E 215 27.486 33.540 31.625 1.00 0.00 C +ATOM 3159 O TRP E 215 26.279 33.269 31.566 1.00 0.00 O +ATOM 3160 N GLY E 216 28.164 33.598 32.745 1.00 0.00 N +ATOM 3161 H GLY E 216 29.139 33.813 32.691 1.00 0.00 +ATOM 3162 CA GLY E 216 27.580 33.366 34.082 1.00 0.00 C +ATOM 3163 HA1 GLY E 216 27.087 32.496 34.080 1.00 0.00 +ATOM 3164 HA2 GLY E 216 26.946 34.108 34.298 1.00 0.00 +ATOM 3165 C GLY E 216 28.718 33.329 35.092 1.00 0.00 C +ATOM 3166 O GLY E 216 29.796 33.851 34.860 1.00 0.00 O +ATOM 3167 N SER E 217 28.434 32.682 36.199 1.00 0.00 N +ATOM 3168 H SER E 217 27.511 32.310 36.297 1.00 0.00 +ATOM 3169 CA SER E 217 29.379 32.467 37.305 1.00 0.00 C +ATOM 3170 HA SER E 217 29.460 33.344 37.779 1.00 0.00 +ATOM 3171 CB SER E 217 28.923 31.494 38.373 1.00 0.00 C +ATOM 3172 HB1 SER E 217 28.300 30.857 37.919 1.00 0.00 +ATOM 3173 HB2 SER E 217 28.416 32.037 39.042 1.00 0.00 +ATOM 3174 OG SER E 217 29.671 30.621 39.212 1.00 0.00 O +ATOM 3175 HG SER E 217 29.047 30.115 39.807 1.00 0.00 +ATOM 3176 C SER E 217 30.658 31.911 36.632 1.00 0.00 C +ATOM 3177 O SER E 217 30.620 31.004 35.834 1.00 0.00 O +ATOM 3178 N SER E 218 31.669 32.574 37.144 1.00 0.00 N +ATOM 3179 H SER E 218 31.419 33.292 37.794 1.00 0.00 +ATOM 3180 CA SER E 218 33.105 32.424 36.910 1.00 0.00 C +ATOM 3181 HA SER E 218 33.240 32.704 35.959 1.00 0.00 +ATOM 3182 CB SER E 218 33.915 33.263 37.884 1.00 0.00 C +ATOM 3183 HB1 SER E 218 33.391 33.471 38.710 1.00 0.00 +ATOM 3184 HB2 SER E 218 34.224 34.115 37.462 1.00 0.00 +ATOM 3185 OG SER E 218 35.047 32.510 38.251 1.00 0.00 O +ATOM 3186 HG SER E 218 35.603 33.036 38.894 1.00 0.00 +ATOM 3187 C SER E 218 33.514 30.984 37.233 1.00 0.00 C +ATOM 3188 O SER E 218 34.363 30.337 36.670 1.00 0.00 O +ATOM 3189 N THR E 219 32.763 30.511 38.207 1.00 0.00 N +ATOM 3190 H THR E 219 32.048 31.084 38.607 1.00 0.00 +ATOM 3191 CA THR E 219 32.969 29.166 38.700 1.00 0.00 C +ATOM 3192 HA THR E 219 33.596 28.701 38.075 1.00 0.00 +ATOM 3193 CB THR E 219 33.289 29.563 40.205 1.00 0.00 C +ATOM 3194 HB THR E 219 33.360 30.455 40.652 1.00 0.00 +ATOM 3195 CG2 THR E 219 32.132 29.089 41.038 1.00 0.00 C +ATOM 3196 HG21 THR E 219 32.295 29.321 41.997 1.00 0.00 +ATOM 3197 HG22 THR E 219 31.292 29.533 40.726 1.00 0.00 +ATOM 3198 HG23 THR E 219 32.039 28.098 40.946 1.00 0.00 +ATOM 3199 OG1 THR E 219 34.662 29.130 40.224 1.00 0.00 O +ATOM 3200 HG1 THR E 219 35.054 29.304 41.127 1.00 0.00 +ATOM 3201 C THR E 219 31.940 28.103 38.601 1.00 0.00 C +ATOM 3202 O THR E 219 32.060 27.078 39.259 1.00 0.00 O +ATOM 3203 N CYS E 220 30.984 28.303 37.716 1.00 0.00 N +ATOM 3204 H CYS E 220 31.051 29.171 37.224 1.00 0.00 +ATOM 3205 CA CYS E 220 29.835 27.469 37.327 1.00 0.00 C +ATOM 3206 HA CYS E 220 29.280 28.097 36.781 1.00 0.00 +ATOM 3207 CB CYS E 220 30.322 26.334 36.447 1.00 0.00 C +ATOM 3208 HB1 CYS E 220 29.473 25.896 36.152 1.00 0.00 +ATOM 3209 HB2 CYS E 220 30.799 25.736 37.091 1.00 0.00 +ATOM 3210 SG CYS E 220 31.333 26.660 35.075 1.00 0.00 S +ATOM 3211 HG CYS E 220 31.556 25.801 34.614 1.00 0.00 +ATOM 3212 C CYS E 220 28.866 27.015 38.474 1.00 0.00 C +ATOM 3213 O CYS E 220 28.326 25.886 38.585 1.00 0.00 O +ATOM 3214 N SER E 221 28.630 28.047 39.278 1.00 0.00 N +ATOM 3215 H SER E 221 29.052 28.923 39.046 1.00 0.00 +ATOM 3216 CA SER E 221 27.800 27.990 40.472 1.00 0.00 C +ATOM 3217 HA SER E 221 28.133 27.219 41.015 1.00 0.00 +ATOM 3218 CB SER E 221 27.978 29.244 41.331 1.00 0.00 C +ATOM 3219 HB1 SER E 221 27.777 30.070 40.805 1.00 0.00 +ATOM 3220 HB2 SER E 221 28.907 29.299 41.697 1.00 0.00 +ATOM 3221 OG SER E 221 27.123 29.248 42.417 1.00 0.00 O +ATOM 3222 HG SER E 221 27.268 30.080 42.953 1.00 0.00 +ATOM 3223 C SER E 221 26.357 27.685 40.099 1.00 0.00 C +ATOM 3224 O SER E 221 25.641 28.402 39.397 1.00 0.00 O +ATOM 3225 N THR E 222 26.025 26.543 40.689 1.00 0.00 N +ATOM 3226 H THR E 222 26.740 26.080 41.213 1.00 0.00 +ATOM 3227 CA THR E 222 24.721 25.900 40.646 1.00 0.00 C +ATOM 3228 HA THR E 222 24.485 26.096 39.694 1.00 0.00 +ATOM 3229 CB THR E 222 24.756 24.348 40.813 1.00 0.00 C +ATOM 3230 HB THR E 222 23.879 23.937 40.565 1.00 0.00 +ATOM 3231 CG2 THR E 222 25.717 23.547 39.930 1.00 0.00 C +ATOM 3232 HG21 THR E 222 25.633 22.574 40.144 1.00 0.00 +ATOM 3233 HG22 THR E 222 25.490 23.698 38.968 1.00 0.00 +ATOM 3234 HG23 THR E 222 26.656 23.846 40.102 1.00 0.00 +ATOM 3235 OG1 THR E 222 25.046 24.166 42.207 1.00 0.00 O +ATOM 3236 HG1 THR E 222 25.089 23.189 42.414 1.00 0.00 +ATOM 3237 C THR E 222 23.636 26.598 41.460 1.00 0.00 C +ATOM 3238 O THR E 222 22.446 26.324 41.284 1.00 0.00 O +ATOM 3239 N SER E 223 23.814 27.587 42.229 1.00 0.00 N +ATOM 3240 H SER E 223 24.774 27.865 42.270 1.00 0.00 +ATOM 3241 CA SER E 223 22.969 28.415 43.065 1.00 0.00 C +ATOM 3242 HA SER E 223 22.065 27.990 43.116 1.00 0.00 +ATOM 3243 CB SER E 223 23.545 28.497 44.488 1.00 0.00 C +ATOM 3244 HB1 SER E 223 23.184 27.766 45.068 1.00 0.00 +ATOM 3245 HB2 SER E 223 23.349 29.383 44.908 1.00 0.00 +ATOM 3246 OG SER E 223 24.960 28.345 44.405 1.00 0.00 O +ATOM 3247 HG SER E 223 25.355 28.395 45.322 1.00 0.00 +ATOM 3248 C SER E 223 22.900 29.796 42.401 1.00 0.00 C +ATOM 3249 O SER E 223 22.224 30.610 42.979 1.00 0.00 O +ATOM 3250 N THR E 224 23.569 29.999 41.279 1.00 0.00 N +ATOM 3251 H THR E 224 24.107 29.248 40.896 1.00 0.00 +ATOM 3252 CA THR E 224 23.551 31.296 40.571 1.00 0.00 C +ATOM 3253 HA THR E 224 22.964 31.862 41.149 1.00 0.00 +ATOM 3254 CB THR E 224 24.946 31.993 40.448 1.00 0.00 C +ATOM 3255 HB THR E 224 25.379 31.523 39.679 1.00 0.00 +ATOM 3256 CG2 THR E 224 25.091 33.522 40.190 1.00 0.00 C +ATOM 3257 HG21 THR E 224 26.061 33.762 40.146 1.00 0.00 +ATOM 3258 HG22 THR E 224 24.649 33.757 39.324 1.00 0.00 +ATOM 3259 HG23 THR E 224 24.656 34.028 40.935 1.00 0.00 +ATOM 3260 OG1 THR E 224 25.523 31.892 41.778 1.00 0.00 O +ATOM 3261 HG1 THR E 224 26.427 32.320 41.783 1.00 0.00 +ATOM 3262 C THR E 224 22.969 31.095 39.168 1.00 0.00 C +ATOM 3263 O THR E 224 23.304 30.056 38.547 1.00 0.00 O +ATOM 3264 N PRO E 225 22.192 32.031 38.682 1.00 0.00 N +ATOM 3265 CD PRO E 225 21.756 33.283 39.279 1.00 0.00 C +ATOM 3266 HD1 PRO E 225 22.441 33.997 39.139 1.00 0.00 +ATOM 3267 HD2 PRO E 225 21.591 33.167 40.258 1.00 0.00 +ATOM 3268 CG PRO E 225 20.468 33.554 38.501 1.00 0.00 C +ATOM 3269 HG1 PRO E 225 20.458 34.504 38.189 1.00 0.00 +ATOM 3270 HG2 PRO E 225 19.678 33.389 39.092 1.00 0.00 +ATOM 3271 CB PRO E 225 20.380 32.647 37.305 1.00 0.00 C +ATOM 3272 HB1 PRO E 225 20.314 33.185 36.465 1.00 0.00 +ATOM 3273 HB2 PRO E 225 19.583 32.048 37.381 1.00 0.00 +ATOM 3274 CA PRO E 225 21.649 31.836 37.312 1.00 0.00 C +ATOM 3275 HA PRO E 225 21.364 30.916 37.044 1.00 0.00 +ATOM 3276 C PRO E 225 22.775 32.124 36.326 1.00 0.00 C +ATOM 3277 O PRO E 225 23.707 32.900 36.482 1.00 0.00 O +ATOM 3278 N GLY E 226 22.771 31.407 35.251 1.00 0.00 N +ATOM 3279 H GLY E 226 22.039 30.725 35.242 1.00 0.00 +ATOM 3280 CA GLY E 226 23.591 31.369 34.052 1.00 0.00 C +ATOM 3281 HA1 GLY E 226 23.630 30.435 33.697 1.00 0.00 +ATOM 3282 HA2 GLY E 226 24.516 31.685 34.263 1.00 0.00 +ATOM 3283 C GLY E 226 22.851 32.331 33.087 1.00 0.00 C +ATOM 3284 O GLY E 226 21.628 32.218 33.236 1.00 0.00 O +ATOM 3285 N VAL E 227 23.547 33.137 32.295 1.00 0.00 N +ATOM 3286 H VAL E 227 24.545 33.078 32.323 1.00 0.00 +ATOM 3287 CA VAL E 227 22.939 34.110 31.380 1.00 0.00 C +ATOM 3288 HA VAL E 227 21.961 34.184 31.574 1.00 0.00 +ATOM 3289 CB VAL E 227 23.538 35.488 31.612 1.00 0.00 C +ATOM 3290 HB VAL E 227 24.327 35.383 31.006 1.00 0.00 +ATOM 3291 CG1 VAL E 227 22.765 36.721 31.195 1.00 0.00 C +ATOM 3292 HG11 VAL E 227 23.297 37.538 31.417 1.00 0.00 +ATOM 3293 HG12 VAL E 227 22.595 36.691 30.210 1.00 0.00 +ATOM 3294 HG13 VAL E 227 21.893 36.748 31.683 1.00 0.00 +ATOM 3295 CG2 VAL E 227 23.814 35.779 33.103 1.00 0.00 C +ATOM 3296 HG21 VAL E 227 24.206 36.694 33.197 1.00 0.00 +ATOM 3297 HG22 VAL E 227 22.957 35.729 33.617 1.00 0.00 +ATOM 3298 HG23 VAL E 227 24.458 35.103 33.461 1.00 0.00 +ATOM 3299 C VAL E 227 23.140 33.598 29.954 1.00 0.00 C +ATOM 3300 O VAL E 227 24.195 32.994 29.650 1.00 0.00 O +ATOM 3301 N TYR E 228 22.179 33.756 29.085 1.00 0.00 N +ATOM 3302 H TYR E 228 21.383 34.243 29.444 1.00 0.00 +ATOM 3303 CA TYR E 228 22.050 33.361 27.707 1.00 0.00 C +ATOM 3304 HA TYR E 228 22.988 33.109 27.468 1.00 0.00 +ATOM 3305 CB TYR E 228 20.926 32.271 27.670 1.00 0.00 C +ATOM 3306 HB1 TYR E 228 20.812 31.941 26.733 1.00 0.00 +ATOM 3307 HB2 TYR E 228 20.066 32.668 27.991 1.00 0.00 +ATOM 3308 CG TYR E 228 21.227 31.083 28.535 1.00 0.00 C +ATOM 3309 CD1 TYR E 228 20.861 31.082 29.889 1.00 0.00 C +ATOM 3310 HD1 TYR E 228 20.395 31.876 30.279 1.00 0.00 +ATOM 3311 CE1 TYR E 228 21.144 29.980 30.693 1.00 0.00 C +ATOM 3312 HE1 TYR E 228 20.867 29.995 31.654 1.00 0.00 +ATOM 3313 CZ TYR E 228 21.806 28.851 30.191 1.00 0.00 C +ATOM 3314 OH TYR E 228 22.050 27.781 30.997 1.00 0.00 O +ATOM 3315 HH TYR E 228 22.527 27.073 30.476 1.00 0.00 +ATOM 3316 CE2 TYR E 228 22.153 28.832 28.841 1.00 0.00 C +ATOM 3317 HE2 TYR E 228 22.601 28.029 28.448 1.00 0.00 +ATOM 3318 CD2 TYR E 228 21.871 29.939 28.043 1.00 0.00 C +ATOM 3319 HD2 TYR E 228 22.139 29.917 27.080 1.00 0.00 +ATOM 3320 C TYR E 228 21.541 34.461 26.749 1.00 0.00 C +ATOM 3321 O TYR E 228 20.596 35.168 27.140 1.00 0.00 O +ATOM 3322 N ALA E 229 22.061 34.560 25.517 1.00 0.00 N +ATOM 3323 H ALA E 229 22.804 33.949 25.245 1.00 0.00 +ATOM 3324 CA ALA E 229 21.548 35.567 24.548 1.00 0.00 C +ATOM 3325 HA ALA E 229 21.757 36.476 24.909 1.00 0.00 +ATOM 3326 CB ALA E 229 22.238 35.584 23.226 1.00 0.00 C +ATOM 3327 HB1 ALA E 229 21.828 36.287 22.645 1.00 0.00 +ATOM 3328 HB2 ALA E 229 23.208 35.785 23.359 1.00 0.00 +ATOM 3329 HB3 ALA E 229 22.140 34.691 22.787 1.00 0.00 +ATOM 3330 C ALA E 229 20.041 35.234 24.375 1.00 0.00 C +ATOM 3331 O ALA E 229 19.698 34.047 24.197 1.00 0.00 O +ATOM 3332 N ARG E 230 19.279 36.325 24.424 1.00 0.00 N +ATOM 3333 H ARG E 230 19.706 37.224 24.521 1.00 0.00 +ATOM 3334 CA ARG E 230 17.818 36.220 24.337 1.00 0.00 C +ATOM 3335 HA ARG E 230 17.537 35.391 24.820 1.00 0.00 +ATOM 3336 CB ARG E 230 17.174 37.465 24.981 1.00 0.00 C +ATOM 3337 HB1 ARG E 230 17.313 38.253 24.382 1.00 0.00 +ATOM 3338 HB2 ARG E 230 17.608 37.638 25.865 1.00 0.00 +ATOM 3339 CG ARG E 230 15.679 37.282 25.202 1.00 0.00 C +ATOM 3340 HG1 ARG E 230 15.513 36.426 25.692 1.00 0.00 +ATOM 3341 HG2 ARG E 230 15.208 37.258 24.320 1.00 0.00 +ATOM 3342 CD ARG E 230 15.124 38.397 26.002 1.00 0.00 C +ATOM 3343 HD1 ARG E 230 14.590 39.023 25.433 1.00 0.00 +ATOM 3344 HD2 ARG E 230 15.848 38.906 26.469 1.00 0.00 +ATOM 3345 NE ARG E 230 14.270 37.725 26.963 1.00 0.00 N +ATOM 3346 HE ARG E 230 13.470 37.200 26.673 1.00 0.00 +ATOM 3347 CZ ARG E 230 14.603 37.840 28.261 1.00 0.00 C +ATOM 3348 NH1 ARG E 230 15.576 38.671 28.675 1.00 0.00 N +ATOM 3349 HH11 ARG E 230 16.076 39.226 28.010 1.00 0.00 +ATOM 3350 HH12 ARG E 230 15.800 38.734 29.648 1.00 0.00 +ATOM 3351 NH2 ARG E 230 14.008 37.008 29.142 1.00 0.00 N +ATOM 3352 HH21 ARG E 230 13.343 36.333 28.822 1.00 0.00 +ATOM 3353 HH22 ARG E 230 14.232 37.066 30.115 1.00 0.00 +ATOM 3354 C ARG E 230 17.423 36.114 22.882 1.00 0.00 C +ATOM 3355 O ARG E 230 17.516 37.188 22.263 1.00 0.00 O +ATOM 3356 N VAL E 231 17.060 34.918 22.439 1.00 0.00 N +ATOM 3357 H VAL E 231 17.015 34.158 23.087 1.00 0.00 +ATOM 3358 CA VAL E 231 16.718 34.666 21.018 1.00 0.00 C +ATOM 3359 HA VAL E 231 17.504 35.035 20.522 1.00 0.00 +ATOM 3360 CB VAL E 231 16.675 33.182 20.658 1.00 0.00 C +ATOM 3361 HB VAL E 231 16.192 32.728 21.407 1.00 0.00 +ATOM 3362 CG1 VAL E 231 15.924 32.970 19.345 1.00 0.00 C +ATOM 3363 HG11 VAL E 231 15.906 31.995 19.125 1.00 0.00 +ATOM 3364 HG12 VAL E 231 14.988 33.308 19.438 1.00 0.00 +ATOM 3365 HG13 VAL E 231 16.387 33.468 18.612 1.00 0.00 +ATOM 3366 CG2 VAL E 231 18.068 32.554 20.548 1.00 0.00 C +ATOM 3367 HG21 VAL E 231 17.980 31.586 20.311 1.00 0.00 +ATOM 3368 HG22 VAL E 231 18.591 33.025 19.837 1.00 0.00 +ATOM 3369 HG23 VAL E 231 18.543 32.641 21.424 1.00 0.00 +ATOM 3370 C VAL E 231 15.584 35.506 20.484 1.00 0.00 C +ATOM 3371 O VAL E 231 15.831 36.192 19.466 1.00 0.00 O +ATOM 3372 N THR E 232 14.426 35.546 21.060 1.00 0.00 N +ATOM 3373 H THR E 232 14.286 34.979 21.872 1.00 0.00 +ATOM 3374 CA THR E 232 13.321 36.361 20.602 1.00 0.00 C +ATOM 3375 HA THR E 232 13.122 35.928 19.723 1.00 0.00 +ATOM 3376 CB THR E 232 12.200 36.333 21.732 1.00 0.00 C +ATOM 3377 HB THR E 232 11.426 36.943 21.565 1.00 0.00 +ATOM 3378 CG2 THR E 232 11.498 34.986 21.877 1.00 0.00 C +ATOM 3379 HG21 THR E 232 10.811 35.044 22.601 1.00 0.00 +ATOM 3380 HG22 THR E 232 11.053 34.748 21.014 1.00 0.00 +ATOM 3381 HG23 THR E 232 12.170 34.283 22.111 1.00 0.00 +ATOM 3382 OG1 THR E 232 12.828 36.827 22.943 1.00 0.00 O +ATOM 3383 HG1 THR E 232 12.161 36.829 23.688 1.00 0.00 +ATOM 3384 C THR E 232 13.623 37.826 20.278 1.00 0.00 C +ATOM 3385 O THR E 232 12.898 38.478 19.471 1.00 0.00 O +ATOM 3386 N ALA E 233 14.634 38.408 20.919 1.00 0.00 N +ATOM 3387 H ALA E 233 15.156 37.834 21.550 1.00 0.00 +ATOM 3388 CA ALA E 233 15.058 39.801 20.793 1.00 0.00 C +ATOM 3389 HA ALA E 233 14.204 40.260 20.547 1.00 0.00 +ATOM 3390 CB ALA E 233 15.733 40.234 22.117 1.00 0.00 C +ATOM 3391 HB1 ALA E 233 16.028 41.187 22.045 1.00 0.00 +ATOM 3392 HB2 ALA E 233 15.080 40.144 22.869 1.00 0.00 +ATOM 3393 HB3 ALA E 233 16.527 39.651 22.293 1.00 0.00 +ATOM 3394 C ALA E 233 16.128 40.050 19.723 1.00 0.00 C +ATOM 3395 O ALA E 233 16.500 41.233 19.536 1.00 0.00 O +ATOM 3396 N LEU E 234 16.562 38.935 19.156 1.00 0.00 N +ATOM 3397 H LEU E 234 16.131 38.081 19.447 1.00 0.00 +ATOM 3398 CA LEU E 234 17.611 38.835 18.145 1.00 0.00 C +ATOM 3399 HA LEU E 234 17.829 39.741 17.781 1.00 0.00 +ATOM 3400 CB LEU E 234 18.722 38.149 18.944 1.00 0.00 C +ATOM 3401 HB1 LEU E 234 18.936 37.343 18.392 1.00 0.00 +ATOM 3402 HB2 LEU E 234 18.258 37.865 19.783 1.00 0.00 +ATOM 3403 CG LEU E 234 20.069 38.493 19.472 1.00 0.00 C +ATOM 3404 HG LEU E 234 20.607 38.544 18.630 1.00 0.00 +ATOM 3405 CD1 LEU E 234 20.294 39.834 20.127 1.00 0.00 C +ATOM 3406 HD11 LEU E 234 21.246 39.904 20.424 1.00 0.00 +ATOM 3407 HD12 LEU E 234 20.094 40.563 19.472 1.00 0.00 +ATOM 3408 HD13 LEU E 234 19.690 39.924 20.919 1.00 0.00 +ATOM 3409 CD2 LEU E 234 20.452 37.426 20.502 1.00 0.00 C +ATOM 3410 HD21 LEU E 234 21.357 37.632 20.875 1.00 0.00 +ATOM 3411 HD22 LEU E 234 19.779 37.420 21.242 1.00 0.00 +ATOM 3412 HD23 LEU E 234 20.470 36.529 20.061 1.00 0.00 +ATOM 3413 C LEU E 234 17.207 38.000 16.906 1.00 0.00 C +ATOM 3414 O LEU E 234 17.943 37.912 15.924 1.00 0.00 O +ATOM 3415 N VAL E 235 16.043 37.395 16.943 1.00 0.00 N +ATOM 3416 H VAL E 235 15.475 37.561 17.749 1.00 0.00 +ATOM 3417 CA VAL E 235 15.494 36.505 15.927 1.00 0.00 C +ATOM 3418 HA VAL E 235 16.307 35.929 15.847 1.00 0.00 +ATOM 3419 CB VAL E 235 14.234 35.735 16.386 1.00 0.00 C +ATOM 3420 HB VAL E 235 14.305 35.418 17.332 1.00 0.00 +ATOM 3421 CG1 VAL E 235 12.977 36.572 16.501 1.00 0.00 C +ATOM 3422 HG11 VAL E 235 12.218 35.994 16.802 1.00 0.00 +ATOM 3423 HG12 VAL E 235 13.123 37.303 17.167 1.00 0.00 +ATOM 3424 HG13 VAL E 235 12.759 36.971 15.610 1.00 0.00 +ATOM 3425 CG2 VAL E 235 14.133 34.567 15.421 1.00 0.00 C +ATOM 3426 HG21 VAL E 235 13.334 34.012 15.652 1.00 0.00 +ATOM 3427 HG22 VAL E 235 14.040 34.913 14.487 1.00 0.00 +ATOM 3428 HG23 VAL E 235 14.959 34.007 15.488 1.00 0.00 +ATOM 3429 C VAL E 235 15.186 37.107 14.552 1.00 0.00 C +ATOM 3430 O VAL E 235 15.303 36.430 13.519 1.00 0.00 O +ATOM 3431 N ASN E 236 14.788 38.366 14.666 1.00 0.00 N +ATOM 3432 H ASN E 236 14.716 38.809 15.560 1.00 0.00 +ATOM 3433 CA ASN E 236 14.451 39.099 13.408 1.00 0.00 C +ATOM 3434 HA ASN E 236 13.928 38.701 12.654 1.00 0.00 +ATOM 3435 CB ASN E 236 13.369 40.122 13.714 1.00 0.00 C +ATOM 3436 HB1 ASN E 236 13.247 40.718 12.920 1.00 0.00 +ATOM 3437 HB2 ASN E 236 13.649 40.670 14.502 1.00 0.00 +ATOM 3438 CG ASN E 236 12.045 39.386 14.028 1.00 0.00 C +ATOM 3439 OD1 ASN E 236 11.893 38.169 13.738 1.00 0.00 O +ATOM 3440 ND2 ASN E 236 11.056 40.069 14.637 1.00 0.00 N +ATOM 3441 HD21 ASN E 236 11.187 41.031 14.876 1.00 0.00 +ATOM 3442 HD22 ASN E 236 10.191 39.614 14.850 1.00 0.00 +ATOM 3443 C ASN E 236 15.797 39.266 12.711 1.00 0.00 C +ATOM 3444 O ASN E 236 15.769 38.853 11.518 1.00 0.00 O +ATOM 3445 N TRP E 237 16.867 39.681 13.351 1.00 0.00 N +ATOM 3446 H TRP E 237 16.780 39.934 14.315 1.00 0.00 +ATOM 3447 CA TRP E 237 18.186 39.789 12.711 1.00 0.00 C +ATOM 3448 HA TRP E 237 18.075 40.518 12.036 1.00 0.00 +ATOM 3449 CB TRP E 237 19.282 40.205 13.689 1.00 0.00 C +ATOM 3450 HB1 TRP E 237 19.231 39.592 14.478 1.00 0.00 +ATOM 3451 HB2 TRP E 237 19.086 41.141 13.981 1.00 0.00 +ATOM 3452 CG TRP E 237 20.697 40.203 13.272 1.00 0.00 C +ATOM 3453 CD1 TRP E 237 21.388 41.193 12.623 1.00 0.00 C +ATOM 3454 HD1 TRP E 237 20.985 42.072 12.366 1.00 0.00 +ATOM 3455 NE1 TRP E 237 22.692 40.850 12.363 1.00 0.00 N +ATOM 3456 HE1 TRP E 237 23.365 41.408 11.878 1.00 0.00 +ATOM 3457 CE2 TRP E 237 22.901 39.604 12.890 1.00 0.00 C +ATOM 3458 CZ2 TRP E 237 24.052 38.841 12.903 1.00 0.00 C +ATOM 3459 HZ2 TRP E 237 24.903 39.171 12.494 1.00 0.00 +ATOM 3460 CH2 TRP E 237 23.974 37.602 13.507 1.00 0.00 C +ATOM 3461 HH2 TRP E 237 24.781 37.011 13.528 1.00 0.00 +ATOM 3462 CZ3 TRP E 237 22.788 37.165 14.086 1.00 0.00 C +ATOM 3463 HZ3 TRP E 237 22.775 36.266 14.524 1.00 0.00 +ATOM 3464 CE3 TRP E 237 21.632 37.911 14.085 1.00 0.00 C +ATOM 3465 HE3 TRP E 237 20.789 37.566 14.499 1.00 0.00 +ATOM 3466 CD2 TRP E 237 21.684 39.163 13.485 1.00 0.00 C +ATOM 3467 C TRP E 237 18.567 38.447 12.051 1.00 0.00 C +ATOM 3468 O TRP E 237 19.247 38.457 11.011 1.00 0.00 O +ATOM 3469 N VAL E 238 18.151 37.369 12.691 1.00 0.00 N +ATOM 3470 H VAL E 238 17.626 37.458 13.538 1.00 0.00 +ATOM 3471 CA VAL E 238 18.464 36.038 12.151 1.00 0.00 C +ATOM 3472 HA VAL E 238 19.455 35.951 12.052 1.00 0.00 +ATOM 3473 CB VAL E 238 18.114 34.912 13.123 1.00 0.00 C +ATOM 3474 HB VAL E 238 17.143 34.935 13.360 1.00 0.00 +ATOM 3475 CG1 VAL E 238 18.321 33.550 12.514 1.00 0.00 C +ATOM 3476 HG11 VAL E 238 18.081 32.846 13.182 1.00 0.00 +ATOM 3477 HG12 VAL E 238 17.740 33.454 11.706 1.00 0.00 +ATOM 3478 HG13 VAL E 238 19.280 33.445 12.250 1.00 0.00 +ATOM 3479 CG2 VAL E 238 18.967 35.114 14.360 1.00 0.00 C +ATOM 3480 HG21 VAL E 238 18.767 34.394 15.024 1.00 0.00 +ATOM 3481 HG22 VAL E 238 19.934 35.076 14.108 1.00 0.00 +ATOM 3482 HG23 VAL E 238 18.763 36.006 14.764 1.00 0.00 +ATOM 3483 C VAL E 238 17.806 35.949 10.771 1.00 0.00 C +ATOM 3484 O VAL E 238 18.538 35.662 9.826 1.00 0.00 O +ATOM 3485 N GLN E 239 16.536 36.206 10.718 1.00 0.00 N +ATOM 3486 H GLN E 239 16.080 36.424 11.581 1.00 0.00 +ATOM 3487 CA GLN E 239 15.714 36.206 9.516 1.00 0.00 C +ATOM 3488 HA GLN E 239 15.728 35.242 9.249 1.00 0.00 +ATOM 3489 CB GLN E 239 14.296 36.713 9.832 1.00 0.00 C +ATOM 3490 HB1 GLN E 239 13.834 36.945 8.976 1.00 0.00 +ATOM 3491 HB2 GLN E 239 14.361 37.528 10.407 1.00 0.00 +ATOM 3492 CG GLN E 239 13.466 35.666 10.564 1.00 0.00 C +ATOM 3493 HG1 GLN E 239 12.516 35.775 10.271 1.00 0.00 +ATOM 3494 HG2 GLN E 239 13.537 35.856 11.543 1.00 0.00 +ATOM 3495 CD GLN E 239 13.824 34.215 10.369 1.00 0.00 C +ATOM 3496 OE1 GLN E 239 14.518 33.719 9.449 1.00 0.00 O +ATOM 3497 NE2 GLN E 239 13.294 33.466 11.349 1.00 0.00 N +ATOM 3498 HE21 GLN E 239 12.750 33.897 12.069 1.00 0.00 +ATOM 3499 HE22 GLN E 239 13.443 32.477 11.359 1.00 0.00 +ATOM 3500 C GLN E 239 16.291 37.026 8.365 1.00 0.00 C +ATOM 3501 O GLN E 239 16.406 36.504 7.237 1.00 0.00 O +ATOM 3502 N GLN E 240 16.642 38.238 8.698 1.00 0.00 N +ATOM 3503 H GLN E 240 16.484 38.502 9.649 1.00 0.00 +ATOM 3504 CA GLN E 240 17.242 39.253 7.831 1.00 0.00 C +ATOM 3505 HA GLN E 240 16.559 39.321 7.104 1.00 0.00 +ATOM 3506 CB GLN E 240 17.520 40.493 8.716 1.00 0.00 C +ATOM 3507 HB1 GLN E 240 18.139 40.230 9.456 1.00 0.00 +ATOM 3508 HB2 GLN E 240 16.656 40.816 9.102 1.00 0.00 +ATOM 3509 CG GLN E 240 18.153 41.646 7.971 1.00 0.00 C +ATOM 3510 HG1 GLN E 240 17.535 41.920 7.234 1.00 0.00 +ATOM 3511 HG2 GLN E 240 19.018 41.330 7.581 1.00 0.00 +ATOM 3512 CD GLN E 240 18.427 42.860 8.862 1.00 0.00 C +ATOM 3513 OE1 GLN E 240 18.936 43.872 8.383 1.00 0.00 O +ATOM 3514 NE2 GLN E 240 18.116 42.821 10.144 1.00 0.00 N +ATOM 3515 HE21 GLN E 240 17.701 41.998 10.533 1.00 0.00 +ATOM 3516 HE22 GLN E 240 18.295 43.614 10.726 1.00 0.00 +ATOM 3517 C GLN E 240 18.556 38.929 7.134 1.00 0.00 C +ATOM 3518 O GLN E 240 18.764 39.257 5.943 1.00 0.00 O +ATOM 3519 N THR E 241 19.493 38.357 7.862 1.00 0.00 N +ATOM 3520 H THR E 241 19.259 38.156 8.813 1.00 0.00 +ATOM 3521 CA THR E 241 20.825 37.988 7.433 1.00 0.00 C +ATOM 3522 HA THR E 241 21.110 38.760 6.865 1.00 0.00 +ATOM 3523 CB THR E 241 21.690 37.690 8.747 1.00 0.00 C +ATOM 3524 HB THR E 241 21.351 36.973 9.356 1.00 0.00 +ATOM 3525 CG2 THR E 241 23.094 37.203 8.362 1.00 0.00 C +ATOM 3526 HG21 THR E 241 23.623 37.021 9.191 1.00 0.00 +ATOM 3527 HG22 THR E 241 23.020 36.364 7.823 1.00 0.00 +ATOM 3528 HG23 THR E 241 23.554 37.907 7.821 1.00 0.00 +ATOM 3529 OG1 THR E 241 21.608 38.845 9.625 1.00 0.00 O +ATOM 3530 HG1 THR E 241 22.144 38.674 10.452 1.00 0.00 +ATOM 3531 C THR E 241 20.855 36.735 6.559 1.00 0.00 C +ATOM 3532 O THR E 241 21.735 36.529 5.698 1.00 0.00 O +ATOM 3533 N LEU E 242 19.873 35.909 6.864 1.00 0.00 N +ATOM 3534 H LEU E 242 19.260 36.211 7.594 1.00 0.00 +ATOM 3535 CA LEU E 242 19.569 34.619 6.277 1.00 0.00 C +ATOM 3536 HA LEU E 242 20.429 34.119 6.169 1.00 0.00 +ATOM 3537 CB LEU E 242 18.571 33.975 7.250 1.00 0.00 C +ATOM 3538 HB1 LEU E 242 17.667 33.976 6.823 1.00 0.00 +ATOM 3539 HB2 LEU E 242 18.545 34.523 8.086 1.00 0.00 +ATOM 3540 CG LEU E 242 18.916 32.537 7.633 1.00 0.00 C +ATOM 3541 HG LEU E 242 18.855 31.917 6.851 1.00 0.00 +ATOM 3542 CD1 LEU E 242 20.347 32.530 8.176 1.00 0.00 C +ATOM 3543 HD11 LEU E 242 20.600 31.598 8.436 1.00 0.00 +ATOM 3544 HD12 LEU E 242 20.973 32.861 7.470 1.00 0.00 +ATOM 3545 HD13 LEU E 242 20.402 33.126 8.977 1.00 0.00 +ATOM 3546 CD2 LEU E 242 17.926 32.077 8.697 1.00 0.00 C +ATOM 3547 HD21 LEU E 242 18.135 31.136 8.962 1.00 0.00 +ATOM 3548 HD22 LEU E 242 17.996 32.672 9.497 1.00 0.00 +ATOM 3549 HD23 LEU E 242 16.997 32.121 8.329 1.00 0.00 +ATOM 3550 C LEU E 242 18.969 34.725 4.880 1.00 0.00 C +ATOM 3551 O LEU E 242 19.134 33.886 3.982 1.00 0.00 O +ATOM 3552 N ALA E 243 18.237 35.802 4.760 1.00 0.00 N +ATOM 3553 H ALA E 243 18.190 36.350 5.595 1.00 0.00 +ATOM 3554 CA ALA E 243 17.483 36.357 3.661 1.00 0.00 C +ATOM 3555 HA ALA E 243 17.067 35.543 3.255 1.00 0.00 +ATOM 3556 CB ALA E 243 16.503 37.409 4.217 1.00 0.00 C +ATOM 3557 HB1 ALA E 243 15.974 37.802 3.465 1.00 0.00 +ATOM 3558 HB2 ALA E 243 15.883 36.974 4.870 1.00 0.00 +ATOM 3559 HB3 ALA E 243 17.017 38.133 4.677 1.00 0.00 +ATOM 3560 C ALA E 243 18.342 37.099 2.624 1.00 0.00 C +ATOM 3561 O ALA E 243 18.264 36.962 1.397 1.00 0.00 O +ATOM 3562 N ALA E 244 19.174 37.948 3.164 1.00 0.00 N +ATOM 3563 H ALA E 244 19.155 38.018 4.161 1.00 0.00 +ATOM 3564 CA ALA E 244 20.123 38.801 2.474 1.00 0.00 C +ATOM 3565 HA ALA E 244 19.731 39.057 1.590 1.00 0.00 +ATOM 3566 CB ALA E 244 20.385 39.999 3.410 1.00 0.00 C +ATOM 3567 HB1 ALA E 244 21.037 40.622 2.979 1.00 0.00 +ATOM 3568 HB2 ALA E 244 19.526 40.482 3.582 1.00 0.00 +ATOM 3569 HB3 ALA E 244 20.761 39.669 4.276 1.00 0.00 +ATOM 3570 C ALA E 244 21.430 38.051 2.245 1.00 0.00 C +ATOM 3571 O ALA E 244 22.410 38.757 1.913 1.00 0.00 O +ATOM 3572 N ASN E 245 21.406 36.738 2.426 1.00 0.00 N +ATOM 3573 H ASN E 245 20.552 36.287 2.686 1.00 0.00 +ATOM 3574 CA ASN E 245 22.642 35.934 2.245 1.00 0.00 C +ATOM 3575 HA ASN E 245 23.115 36.392 1.493 1.00 0.00 +ATOM 3576 CB ASN E 245 23.438 35.960 3.572 1.00 0.00 C +ATOM 3577 HB1 ASN E 245 24.024 35.151 3.629 1.00 0.00 +ATOM 3578 HB2 ASN E 245 22.803 35.967 4.345 1.00 0.00 +ATOM 3579 CG ASN E 245 24.309 37.217 3.625 1.00 0.00 C +ATOM 3580 OD1 ASN E 245 25.407 37.175 3.037 1.00 0.00 O +ATOM 3581 ND2 ASN E 245 23.796 38.254 4.290 1.00 0.00 N +ATOM 3582 HD21 ASN E 245 22.894 38.178 4.715 1.00 0.00 +ATOM 3583 HD22 ASN E 245 24.313 39.107 4.363 1.00 0.00 +ATOM 3584 C ASN E 245 22.479 34.520 1.696 1.00 0.00 C +ATOM 3585 O ASN E 245 23.451 33.742 1.786 1.00 0.00 O +ATOM 3586 OC2 ASN E 245 21.385 34.242 1.143 1.00 0.00 O From c5535f32341537bad7affa53d973a25e8b7f1b51 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Thu, 3 Dec 2015 10:00:35 +0100 Subject: [PATCH 11/32] Create imc.par imc FF parameters --- PyAttract/reduce_data/imc.par | 615 ++++++++++++++++++++++++++++++++++ 1 file changed, 615 insertions(+) create mode 100644 PyAttract/reduce_data/imc.par diff --git a/PyAttract/reduce_data/imc.par b/PyAttract/reduce_data/imc.par new file mode 100644 index 0000000..55a44c5 --- /dev/null +++ b/PyAttract/reduce_data/imc.par @@ -0,0 +1,615 @@ +# ID1 ID2 type1 type2 Q A N {Bi xi Ci} (for i from 1 to N) +# version Nov. 2015 +# +# +# IMC/US force field +# Naome A. 2013 +# +# Functional form: +# U(x) = A/x**12 + B1*exp(-C1*(x-x1)**2) + B2*exp(-C2*(x-x2)**2) + B3*exp(-C3*(x-x3)**2) + B4*exp(-C4*(x-x4)**2) + B5*exp(-C5*(x-x5)**2) + Q*138.935485/(80*x) +# +# x [nm] +# A [kJ.mol^-1.nm^12] +# Bn [kJ.mol^-1] +# Cn [nm^-2] +# +# !!! asparagine used for backbone (BB=N) !!! +# !!! valine used for proline (P=V) !!! +# !!! this is the non-charged version !!! +# +# ID1 ID2 type1 type2 Q A B1 x1 C1 B2 x2 C2 B3 x3 C3 B4 x4 C4 B5 x5 C5 +# +# Backbone to X (Backbone = Asparagine) +1 1 BB BB 0 1.1913414819187236e-05 15 -1.782638366052584 0.46615661525502422 159.86668931547476 0.12097679701749126 1.0032871639369978 244.71965540035177 -0.059142402998212551 1.1684921651409341 2093.1737249912403 0.80038736032103708 0.67595518550998834 169.21995301042304 -0.76421382273193295 0.39078216790916698 453.8590359367148 +1 2 BB A 0 9.4495581686757917e-06 15 -1.6003514575036084 0.36379921346680016 365.19191759233246 1.2201907350913863 0.61794733413873648 180.40240855073134 0.41237453244020122 0.92944831073820322 86.20995772598252 -1.5496992812466273 0.44610086061186505 116.66716319072511 -0.35420911270318939 0.76462389091359428 12.904455899948239 +1 3 BB R 0 1.0967176930754377e-05 15 -1.9430811451601984 0.43159499156571229 335.00745838354891 -0.12585609483470578 0.86857443335455564 31.82429491731833 -0.21577557062201902 1.2656280606875439 36.006018048307112 -1.0696340108126976 0.37600440584517997 1046.2518909663418 -1.207866659226444 0.55248424609042013 101.85967700559699 +1 4 BB D 0 1.0152094084667444e-05 15 0.37214990026272837 0.71051974288085662 255.32980469353106 -7.7253711863492285 0.20159917690632032 25.105040721494991 21.44427117666579 0.25493482122563749 88.253584626291186 -0.17076241374621823 1.2323712396780158 59.773160096106686 -0.14716394095389321 0.84703862723287093 251.20762703254007 +1 5 BB DH 0 1.060169511040444e-05 15 -0.55382826394145002 0.35047269352907634 873.92129413319253 -0.27567786374052672 0.84973972993015756 176.09362394626049 0.085985349131828773 1.1826810239267596 15.638855166269568 -2.533590215867993 0.44193609532841865 72.870851249218617 0.27430253669953447 0.68617654894906899 186.42686543165937 +1 6 BB N 0 1.1913414819187236e-05 15 -1.782638366052584 0.46615661525502422 159.86668931547476 0.12097679701749126 1.0032871639369978 244.71965540035177 -0.059142402998212551 1.1684921651409341 2093.1737249912403 0.80038736032103708 0.67595518550998834 169.21995301042304 -0.76421382273193295 0.39078216790916698 453.8590359367148 +1 7 BB C 0 1.4285003504536821e-05 15 0.13587720054943223 0.96895120604870344 157.64681791291682 -2.4747465094845378 0.37189230372888088 9.9808787313608267 1.8251488895249595 0.62959472730630639 94.560379248762587 0.13998981728231755 0.52494996532251514 272.40627895716966 0.17178280629320544 1.3292714923893267 126.72385444212176 +1 8 BB E 0 7.9909253640367478e-06 15 -1.5233692256694649 0.40580393369758488 40.189674169607976 -0.78440336030879809 0.8638709972346138 122.57602090734142 -0.56038179886574846 1.0472189353519659 47.34272256744508 0.83593417878605247 0.94286193740773827 13.539494506975585 47.154216352520372 0.20300355931253233 66.57149241882172 +1 9 BB EH 0 1.4841306846875126e-05 15 0.63070688427868604 1.0087439373834433 66.387549626800762 -0.51080866809467096 0.99691582870467066 34.432357123468933 0.54617500084747617 0.69570021502498081 114.50603373780616 -0.46593994506375358 0.37763169610161185 781.87051329110125 -1.8747985097688808 0.46707650604161349 93.491832801933171 +1 10 BB Q 0 1.6298509706701124e-05 15 0.35091299294950368 0.97897905588870437 49.129383878104079 -0.55438706124356407 0.528213185417304 2.247941662114596 0.9334575696569184 0.70461953853396231 91.330873636621547 -1.7699790454854651 0.4649517324605168 92.22480996655716 2.1430125073049417 0.31191711153808188 350.20868487942744 +1 11 BB HD 0 1.4039243886377638e-05 15 -2.6258194581789072 0.43520263342686072 31.859384871286768 0.30178818437822785 0.77960133293853284 70.784179058546613 0.14648874599950953 0.45273160017845648 1275.0404401836881 -0.69607873811625354 0.83123366272695409 136.70873620116879 1.8158417719491182 0.2983673848765182 1421.5730768415922 +1 12 BB HE 0 1.6537197068047622e-05 15 -3.6064400720217398 0.53300012653625928 19.101274072885143 -0.52745753106536897 0.83962205374239807 156.98969574033802 0.29104152818653362 0.45523745807232857 1660.6865850368767 0.11817394710403824 1.0822093624020133 264.07153380216687 2.8567547752187101 0.6345247761675793 25.67549155272425 +1 13 BB HH 0 1.529467035531112e-05 15 -4.6885479257750857 0.35370757679029768 42.251991375421696 0.8584746535252612 0.63723305700118782 68.195182432626524 -0.62980884043436047 0.72430370738462568 6.3626514874488889 2.2573305643242612 0.40954787926900332 165.2483593255422 0.24521424318438584 0.95507135533199228 190.50279770433968 +1 14 BB I 0 2.9877009628337368e-05 15 6.0437899813425133 0.29172845527213581 140.78135598339773 -4.7822556423093188 0.15640326639322319 5.187886470941323 0.23593948356432773 0.99908383057235128 49.933732271976346 0.91697429443524281 0.72111007567508734 124.37398582413707 0.71954567362646094 0.65758916489202268 205.43934891261966 +1 15 BB L 0 5.9118947093916976e-05 15 1.4213369712279547 0.6972938112553454 150.74140660261452 0.12045699200232302 1.3329846318310974 119.33289423657287 -2.6618208733137423 0.45965691167479633 51.554415880521752 4.9651954136660237 0.34538259780150576 845.10527005709673 0.33140293652895514 1.0166364057593789 59.481037940861938 +1 16 BB K 0 1.0233543367241047e-05 15 4.0469983679543882 0.33253085052661269 288.96733457087601 -1.834358509396544 0.63294471805355645 5.9958352265600166 12.869904420159708 0.28524777852333849 658.95695679133792 1.6631140994328679 0.66576606837740315 50.129450850215868 1.0899322107965603 0.90800369022100558 29.431253476668516 +1 17 BB KN 0 1.4826382671809137e-05 15 -2.4654463946813654 0.38464797319040184 17.222285132578506 -0.17557099001714255 0.92929161137012639 173.15791050047039 -0.29739193938594644 1.2130634393228372 39.030617820961993 0.65459188734622586 0.67892437264816796 125.23654240807454 12.631197013614349 0.25413450437053864 116.06321556649725 +1 18 BB KA 0 6.7594825517647845e-06 15 0.24888128389516045 0.89072655979983073 175.64371900145414 -0.70507445243005928 0.59145147378735929 119.57234498087506 8.711539085237769 0.27805810333606168 352.78742002061983 0.36727571582802299 1.1123573605566905 13.757131768176182 -2.3564706435249119 0.43281751485355635 109.88436778760438 +1 19 BB KM 0 5.0955831183223929e-05 15 0.44184998697045397 0.696410602609569 98.83878330173593 -2.8072495580007844 0.098501364159736551 3.5373244815027349 -0.14413536071040939 0.87620867608182329 612.01176586820634 3.3866283448369643 0.33865974779091718 628.36913940142028 0.86822732012471204 0.51317584763175017 439.94755268842601 +1 20 BB M 0 2.1028093724608179e-05 15 -1.8970688651240726 0.51271080774592592 114.85268826887805 -0.136691253704499 0.880959217912341 265.24248672058314 0.095816800972505903 1.0611482090947983 178.560855240194 0.56588877154482264 0.71235945794727318 221.02536420165862 -1.6244010027623306 0.42555402560223765 304.04000170802016 +1 21 BB F 0 1.5900497204961929e-05 15 -2.2764116805632564 0.40419869181707441 11.735209972748065 -0.67702305722516687 0.40714210487332281 1298.7793866545535 1.4709119223764064 0.71966978608152588 74.728494115342912 0.17850082505572182 1.0394523555146211 175.87476170783543 1.2272574997965111 0.42102497592930122 102.07715776174132 +1 22 BB P 0 1.8730490297830126e-05 15 2.7609251406258717 0.66493978776622609 83.711841360039429 -1.3286458993480637 0.40864700535691245 140.12489562209129 -0.30224204540397842 1.1515658029488038 89.411825909002147 -2.8154648890456815 0.58549237202260496 19.466460618731929 47.65208057575375 0.18729025526184129 91.310224866505663 +1 23 BB S 0 7.5775171793532716e-06 15 -1.1682557714602866 0.38604716840599124 1102.3243804037008 -1.3537039671612856 0.42489821460322935 552.78202342945826 -0.29951356264694851 0.783193553833197 90.612968431788389 0.39566455366013098 0.65036738672631267 205.30618736848206 -1.2053170489711005 0.49701097179514975 205.58496804661584 +1 24 BB SP 0 4.9608564876094044e-05 15 -1.7370234152797661 0.46102963201518704 338.83754634604412 -0.25719213382817185 0.86596643747540292 216.42905194797331 0.42969985573599562 0.65075248520899165 5.0508721755471102 0.13445029436844558 0.76793625244136388 715.30317389334732 -9.7876929381429019 0.29811644024758999 633.29656552707741 +1 25 BB SP2 0 5.6211347252281293e-05 15 -0.40689304277316141 0.68180995460013127 450.38131084440357 1.422010179579404 0.53652128844885205 449.57573448418833 1.7397806949471737 0.14742346574405166 2.4421903952903561 0.1008985803798699 0.98927675829310302 508.67262710462427 14.472658119243041 0.34267374364488212 224.92886926340714 +1 26 BB T 0 1.1956805990427644e-05 15 -7.151609515502507 0.20457774946336246 16.511283928891995 0.14378662354587496 1.2433116123808581 18.424339361345019 0.92188325908501201 0.66691788763589233 165.33727050258548 11.685144500891964 0.2725662439107045 94.455695085171641 0.27503674048104892 0.94289473764333465 129.19970296199901 +1 27 BB TP 0 2.8455149974183013e-05 15 -1.6611638953930179 0.43654914636541164 317.87357168040603 7.8390743441344668 0.12078173269184721 34.300712455965346 -0.15149860755935116 0.71334591193936681 114.69761324462354 -0.085749436955970315 1.2443581924092728 11.136788709656479 -0.94733322641677586 0.51707439937839128 419.34330073716961 +1 28 BB TP2 0 3.5488473962677363e-05 15 2.2966970436411627 0.46141651934448119 40.248384048254756 0.23047240799566998 0.84714266140233008 234.46360552089004 -0.085404731582317941 0.95443331519686558 89.364193344764118 -0.27154253738310014 0.68558980032354833 605.96294436293181 16.771435767726892 0.31715669117785006 239.332022998854 +1 29 BB Y 0 1.4305820074370437e-05 15 1.9094930823309455 0.67628985438848621 32.001626948706829 -0.11287057451382516 1.3940446201166985 201.70845800458562 -0.084584101465833672 1.1873620787943124 141.25675778575786 -3.5043682637783009 0.44434606545558614 9.9865783720900207 0.80991330878260748 0.46600508872071034 543.201617064228 +1 30 BB YP 0 1.4510474136376452e-05 15 -1.8604774330992044 0.47298314942983821 268.59883875929091 -1.0503554667122847 0.57974302255200516 105.96464882838376 -0.32298492056166617 1.1212650145328107 31.258683349381016 -0.50414471001120509 0.7924884596732632 51.261985777170246 -0.61170173108320836 0.40373073079411731 860.57687411673123 +1 31 BB YP2 0 1.1512424947463849e-05 15 -1.0611889075849172 0.46374538269567961 316.72397766924098 47.860034228272816 -0.35871641062329007 4.8010283615032678 0.21281493170680849 1.0633586238176302 21.57982300160797 0.14903100524451929 0.69053921220573877 989.03485783849737 0.17857572376528061 0.87717935061218166 271.48635469417343 +1 32 BB W 0 1.4937818026254046e-05 15 -3.403627240994453 0.48044624611609638 6.4314275993901582 -3.1578254876747702 0.63319561178895656 36.780473939141508 -0.19618164444262709 1.3363626208775465 77.846193434201382 5.0666566604574204 0.65178725160401185 23.452603002272461 0.59057118665489028 0.36860893546889839 918.05458405112779 +1 33 BB V 0 1.8730490297830126e-05 15 2.7609251406258717 0.66493978776622609 83.711841360039429 -1.3286458993480637 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0.030699063582415208 2.6032537120751096 0.35550597938859524 0.9045628710795246 22.144819416436921 -0.083510894667001581 1.1298735238050082 493.67087486504533 41.132127407444599 0.17685597125103669 93.429933610666509 +2 11 A HD 0 1.087743081621268e-05 15 -1.0618127180203443 0.35195006701853992 369.42781004545589 1.1230371444607703 0.64826194740640108 147.26053160566565 0.48231365402869486 0.96471977253442132 63.899606563303848 0.18735623275145416 1.2572521923965434 39.807451843535517 -1.5218688657900812 0.4794948698564715 64.356575093551612 +2 12 A HE 0 1.1557201385751692e-05 15 -0.38942917046574732 0.47354208711212076 843.1383783485154 1.0766077723479031 0.65254634861646821 131.16408258672772 -0.11498933049402997 1.0351812465118202 7.3265907726634527 0.33534433544616477 0.9821009178927147 119.05343086602261 -1.1872072448921083 0.46577965784091391 52.839130904792242 +2 13 A HH 0 1.0114628121004082e-05 15 -2.0360059308496803 0.36710756476052303 139.52978948886317 0.3254629203628237 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0.46315558261652717 185.51720682898861 -0.67481988314474506 0.79665003443637228 24.177786300248965 -1.7828267439036263 0.39512202088272491 532.78496589247084 0.5656744182271275 0.92241211006211921 97.634877538327046 +2 23 A S 0 7.5325198805803002e-06 15 -3.1509363031970952 0.67458500281585121 32.224759301462427 -8.3559845315419476 0.39414949929056786 56.282776270646139 -0.64317198660449193 0.97314945479304626 22.307962735146738 -0.67116383333886787 0.33397433691096196 1075.4030127651627 6.4867474864412138 0.25402891089209934 3.9084094787804049 +2 24 A SP 0 3.0507944035965636e-05 15 0.80232905023722467 0.63617904757258137 258.19783275392172 0.56651258930447868 0.50587134325800787 315.81657049485761 -0.1318809569243504 0.91011093810506094 283.4019297730664 4.5219219553289003 0.2666868473842503 91.96912723768898 -0.23450626652452794 0.73701955851473722 608.22418678769975 +2 25 A SP2 0 2.7860121026249262e-05 15 79.948770015190391 -0.09124993939722971 8.2414329520093954 0.15884282582703704 1.0631101208036866 219.35984829441867 0.17944891142464267 0.84182676009650415 233.63265682695913 -0.49686423695959259 0.7132207894896132 365.42146129858673 -0.096590939429880077 0.94953095435421586 409.86295645666667 +2 26 A T 0 1.3047906008875407e-05 15 -0.80523054183681686 0.38658018897579816 1967.7252912129436 -1.3724813857998914 0.41971319855730022 901.10365360412902 1.3011850977805004 0.61270704895709927 166.92610431935145 0.34133614991489419 0.92603063301573307 102.29269414096437 -1.3969705385620002 0.4709504327129076 372.9745891337439 +2 27 A TP 0 0 15 0.77737985236400653 0.43597573185355426 374.12328763587328 0.61896244627722807 0.60225004567915574 221.49599077500443 123.98611589887093 0.21996017505887033 249.4550508084117 -0.28172850416843925 0.76097465544691678 266.36051515808072 15.717423715316757 0.26378309157880636 136.13703194997146 +2 28 A TP2 0 2.1195615613575592e-05 15 17.909230377396653 0.22844619695265556 21.103395877173053 0.71248943309174717 0.59538590661373592 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0.95535019617940398 99.04583792990023 190.4264481771603 0.13828206907933696 103.95909622138744 -3.8975611719982686 0.6057415170736199 67.208926654292327 +2 32 A W 0 9.8006763707753474e-06 15 0.53452295637775482 0.75268734661099534 157.61382912283744 -0.68544261974936227 0.43660368346508299 382.93543262879524 0.29539676144091598 1.0820448507064588 103.86035194572082 -1.2431555254725601 0.55491538274358798 100.77751860843792 -0.14998820186328324 1.0630112910833456 13.650209768404878 +2 33 A V 0 2.1577762532539258e-05 15 1.2910776836359206 0.64512001029529809 167.89245917755255 -2.6263937070662493 0.46315558261652717 185.51720682898861 -0.67481988314474506 0.79665003443637228 24.177786300248965 -1.7828267439036263 0.39512202088272491 532.78496589247084 0.5656744182271275 0.92241211006211921 97.634877538327046 +# Arginine to X +3 3 R R 0 1.231742895268087e-05 15 -0.55448753453890309 0.44021695057010513 333.33065864271884 8.4258537579279853 0.29665305749790005 214.13618393821554 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-0.21577557062201902 1.2656280606875439 36.006018048307112 -1.0696340108126976 0.37600440584517997 1046.2518909663418 -1.207866659226444 0.55248424609042013 101.85967700559699 +3 7 R C 0 0 15 -1.8078150580508816 0.4367191710452778 66.273122572827134 120.3269163525085 0.17042782469079099 118.99713978144661 0.11337126263234611 0.54136075618662982 5.0797824637914646 0.51905832692250287 0.47658057133734616 391.28743694587303 0.095879667219575165 1.018267080508203 99.918951176902951 +3 8 R E 0 0 15 -5.3335471675620401 0.441146772062953 32.11058976281867 -2.6096288936907022 0.59534486440798162 1625.1564111322805 -0.35572664697267808 0.80102624964235158 181.22892346828729 122.17774290098475 0.18301335503915517 93.222163756973728 -1.4498432681395921 0.56340081490237437 1337.7736866349048 +3 9 R EH 0 8.0339460007480608e-06 15 -1.5597985493210595 0.44388750954141842 274.88512557633038 -0.88600534316286572 0.55947816352817614 128.8178962622238 25.308394148687679 0.24438792055564149 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0.83777432304595867 40.98372378877491 64.143994681403399 0.23830687779080412 89.454652922026597 +4 31 D YP2 0 0 15 370.88195071236663 0.11758101554556359 51.092259400797218 0.1951990834209516 1.3466742978850603 109.15078606900722 0.70751890804972883 0.83676981077225987 62.099023859399104 0.31717360785313942 1.0627666582547388 32.301728706274872 6.3531870898393477 0.42361945388060268 15.978814035713281 +4 32 D W 0 0 15 -5.1559013214719505 0.54753848178464326 189.75600123771736 542.3482018292151 0.088689654637908066 68.892564219408527 152.15436739713121 -0.10513528946083978 4.9735723419380706 -43.294868931964579 0.23918105723911312 9.4309970178902187 4.6615481396372598 0.5558371214041713 231.15499506512606 +4 33 D V 0 2.8719554380323871e-05 15 1.0822260804436503 0.6561053991453667 185.28834431943935 7.053825802530131 0.32155588852082229 261.90898602304907 -0.14015181632276602 1.1904283523216237 84.783331395555379 -0.19090085655169792 0.43333544261088452 2.5520061426994314 0.68677003419590688 0.41314067955291633 187.37809550277868 +# Aspartic acid to X +5 5 DH DH 0 1.0445164386989768e-05 15 -5.5658600220971524 0.61460120733722423 14.413404392596371 5.9816590615149501 0.63818371514905048 31.927722438948798 0.25858889803080248 1.3161706298547349 68.508284210779195 1.2310083660796471 0.87286306529116542 25.022426372570418 0.35012275883210081 0.48884170593736825 670.5856295203962 +5 6 DH N 0 1.060169511040444e-05 15 -0.55382826394145002 0.35047269352907634 873.92129413319253 -0.27567786374052672 0.84973972993015756 176.09362394626049 0.085985349131828773 1.1826810239267596 15.638855166269568 -2.533590215867993 0.44193609532841865 72.870851249218617 0.27430253669953447 0.68617654894906899 186.42686543165937 +5 7 DH C 0 1.3217777143130721e-05 15 -7.339441896003569 -0.31308278501480957 2.0759089158140629 1.6259532819086748 0.6366797084475867 99.772346003626112 -0.042983409319291184 1.2951818430649322 136.37017698744697 0.39843498077881651 0.86723755561291183 16.846147992036016 -0.18845689744991315 1.1206693102313345 165.69384626681529 +5 8 DH E 0 7.0719518485262235e-06 15 -2.7467902493825309 0.44223733235639767 161.75121946434848 0.29832436181576805 0.72910342079482815 551.7696974253214 -0.22941062039899426 1.0766945112635893 6.3332131964358416 -0.60228458545318275 0.5754838553225905 434.49060954128396 22.804846779266402 0.27511202527221207 240.30856534764195 +5 9 DH EH 0 1.3591214789208593e-05 15 -1.5571294634565198 0.49273869413749122 93.243786499879576 0.43565921372807731 0.71207268657039369 93.005862935614999 -0.22658176952543724 0.89692269569222483 18.866295542255866 0.28185827584151518 0.98484930539667859 70.296863847618695 -1.2935103496018863 0.40038072910969802 259.1914221507663 +5 10 DH Q 0 1.5538472829428235e-05 15 -1.4186060548943997 0.49324072502596539 182.35116436638316 0.64593128159391222 0.67733459600923396 216.90165920776286 0.43774272937969144 1.0046837684458625 46.596002153934243 0.438224462325221 0.76098957117506572 206.72042177359745 -0.91418812903941249 0.41751408770509013 456.19197110544377 +5 11 DH HD 0 1.5022379519887366e-05 15 -7.5400961468406296 -0.058408364018192077 2.4066399729102792 0.080387158960444419 0.68939864294528552 751.30998974576846 1.5173619529851443 0.41120014735688981 212.89908186493912 -0.76846414621292325 0.84002345630181496 54.154572757423814 2.1428782346521924 0.72130609489297759 14.142749755237251 +5 12 DH HE 0 1.4276534805943087e-05 15 -4.2883180779408274 0.16287633457153916 4.4436176694256577 0.32238063926871996 0.96716555912062852 15.669324210611943 1.4205239790092048 0.43215169993926916 173.93734720648578 0.096801152078577785 2.0135337684970218 81.688601441488018 1.5799673057810686 0.67798745953975159 69.440137145102142 +5 13 DH HH 0 1.4275214527060048e-05 15 -4.7719886850329853 0.022782837663212159 4.4095267355091412 1.338605957507389 0.6417162535630857 95.548802972025285 -0.17666061506144967 1.2470309857014896 28.108929983508023 0.74643123591611571 0.39121488505426905 641.2922769556252 0.51711588194455893 0.45006503356168021 664.59896393345048 +5 14 DH I 0 2.3004107673184078e-05 15 37.322534627236145 0.17054441735369794 61.84243058016046 1.818451240220945 0.69441739546359194 87.329949440948624 -10.671250352439497 -0.31447888831415627 1.8600005227460825 -0.061024477696974354 1.3861326757779742 356.88885832273485 0.16016317798507171 0.89851670715780108 46.345435810374624 +5 15 DH L 0 2.704415716901566e-05 15 4.5389173071076829 0.69820967716520577 43.092063761274368 1.1431251762804524 0.99105617034685001 75.410885045714949 -3.920990347822122 0.6045954696821102 9.8154881363351212 21.598647905443801 0.30971395457439499 321.92046516316691 0.52385353578733374 0.88105812424683738 210.42709701472828 +5 16 DH K 0 0 15 17.075215757615716 0.27915824121157373 110.4395966050696 -6.9467988490682959 -0.44582711136751035 1.9171862383551079 49.69151806632469 0.2549474162500871 423.33079118282848 0.72045441110027242 0.6920218010106679 83.320341412112484 -0.29845128950358607 1.2094087404625777 40.265289256039253 +5 17 DH KN 0 0 15 26.547124593966682 0.23374631361556542 94.788860416373481 30.828869201558938 0.2609643867198207 450.39111691073947 0.63732544819149251 0.67962299898042444 134.07282333732215 -2.1820424982377213 0.42128595363967974 25.639438539184518 0.10120157344260074 1.0246836269463675 173.48379033042707 +5 18 DH KA 0 0 15 -2.8039837742427731 0.43356541701131068 92.994666002324692 118.57836792547261 0.18303010286839577 135.23750561004894 -1.0514737614015548 0.58228898294453091 90.156801410374555 0.25447220547332539 0.97547861266549096 50.286945030342281 -0.33257600435845341 0.71371677963199354 264.7840078579361 +5 19 DH KM 0 5.7128269462171522e-05 15 -1.1412513176352097 0.46576164478979415 729.10002792571902 -0.54688274000194714 0.58315766772937272 238.55337975218657 0.1290726570637547 1.337628238175864 55.697780361862861 0.35091051779886279 0.80902832433527483 65.099015666511221 0.14353329980388674 1.0350892796771913 163.12241884396602 +5 20 DH M 0 1.8104930193066136e-05 15 -1.3306329143336162 0.39402469812314184 223.53598773046474 0.74556053890598462 0.70527854531054379 104.85744764511664 0.25601278044118875 1.0831174348757659 63.175913537201403 -2.1087771570697718 0.49493260517735471 62.506118682698862 -0.10472267381110956 1.0096845731328994 7.8609502140518233 +5 21 DH F 0 1.3312504797906304e-05 15 -3.7991451329899424 0.33013342762097747 197.82200043589836 -1.7414080803803471 0.53904800646159023 64.409934529986117 -0.22923833698606944 0.40442596570822431 742.35282379969237 0.093643759690571843 1.0508589224747016 56.052851347767245 0.74115791683787979 0.71706210533564152 90.61675454706284 +5 22 DH P 0 1.0379998964900836e-05 15 1.056545105780742 0.67311803417692528 164.29245878064165 483.25158242196102 0.081437750607526657 60.648885261286559 -0.1246148344853021 0.85121020856954754 255.03395959079816 -2.6596922512536483 0.42711492682863328 36.06170213710422 0.17390150474980201 1.011326461073208 176.64218912933302 +5 23 DH S 0 6.6325257431246226e-06 15 -1.3403137171671355 0.51196095031100308 19.481796672730681 0.27251605865043282 0.97648173548091499 34.992182366984949 0.083004105440847464 1.3262019793958131 101.50960609155761 1.8702964714849419 0.61920390617427301 64.601219691892837 8.6479145197509162 0.22188343438860833 163.48585218314273 +5 24 DH SP 0 3.0243848547831408e-05 15 -2.3329765382267573 0.43042898563198445 157.64761764936409 0.40357355272535811 0.64742120405941606 15.570349862255268 6.3537689946779814 0.30606491437796846 207.66764608838358 -0.23676956817930092 0.87187250091460722 241.22260816034063 0.7031742168878794 0.52419036977395017 749.39018411113909 +5 25 DH SP2 0 4.2852135428752531e-05 15 -10.79515950882481 0.41750484445278635 257.17022773813699 9.2636686960514503 0.28874851752925801 6.2097856854285149 -0.84145718702942296 0.83986307169285668 105.33169628512309 -4.4343714028641292 0.60477631118834096 42.941487841857047 -3.0338310638433299 0.47720086534793349 1092.6666836925942 +5 26 DH T 0 1.0441214819678158e-05 15 -9.1853764494721926 0.11117509061734006 10.922490726947181 -0.12220071753572397 0.84723395241081412 461.05469831165539 0.77582524278409071 0.66002786650222367 155.23910271300926 55.812528817911584 0.087297302420693182 32.158334075910801 0.071905551781769939 0.96053347356663832 133.12813315714197 +5 27 DH TP 0 2.7934149155718305e-05 15 -1.3176877822318649 0.42488274280586724 673.25294438147012 0.30654291917787657 0.89971097318159643 45.7062418884978 -1.4889222758211242 0.48906230560773994 510.77610958163115 0.18999847877314127 0.59004730816336992 875.81950256797995 -0.13789057841822105 0.6879229848716264 643.00252390405331 +5 28 DH TP2 0 4.0420892694795922e-05 15 -1.9324568486132012 0.49988684269128203 1497.1769157294448 -2.341385693530794 0.40010647046972547 70.767680094736605 -0.31768264645295285 0.68941253218594678 476.33743709898368 2.2164321767956459 0.53618096788257363 295.13786398401982 0.20414247663828955 0.85401663791167959 71.324582797219833 +5 29 DH Y 0 1.295000891204012e-05 15 0.76093722562547605 0.74762630467157531 132.40312782391752 -5.3219303832588789 0.31719797313363041 93.875187940857131 -0.48918557174228006 0.58506087833897291 14.757141357304853 0.15739439956217044 1.0592557778068599 72.333108872108937 -1.6492194265955249 0.51791539919025897 102.0234924899822 +5 30 DH YP 0 8.0840740323035428e-06 15 -1.3058446448039243 0.42015933212271972 136.8499292182652 -1.6796699319298676 0.50169488872476276 53.047187264125775 -0.17375610072634889 1.223056281388381 30.870375157774099 -0.85287996260986854 0.73208373257394466 7.5812664858551546 -1.9581722255664344 0.32511116809756813 1230.7930922954083 +5 31 DH YP2 0 6.7136791123566358e-06 15 -0.32869168376089819 1.2538692908350384 28.052289282556622 -1.2811194748151684 0.59227400805656871 291.05709649763531 -0.50195698202479888 0.76890358111477308 16.671039153133059 -3.9647316186917738 0.31586811942666271 539.10749608585695 -2.9199407038424812 0.42231374277462641 78.173924377091041 +5 32 DH W 0 1.2122431119512721e-05 15 -0.81576496486853367 0.33490720655934009 961.52189805053411 -2.4705640497750809 0.58404222022949792 22.608942058957446 0.13969904606005695 1.190007030171087 28.663748854335413 -2.7946196934768843 0.34030687487790612 136.8797950284781 1.7146022668949628 0.70221155583784012 29.518160171220575 +5 33 DH V 0 1.0379998964900836e-05 15 1.056545105780742 0.67311803417692528 164.29245878064165 483.25158242196102 0.081437750607526657 60.648885261286559 -0.1246148344853021 0.85121020856954754 255.03395959079816 -2.6596922512536483 0.42711492682863328 36.06170213710422 0.17390150474980201 1.011326461073208 176.64218912933302 +# Asparagine to X +6 6 N N 0 1.1913414819187236e-05 15 -1.782638366052584 0.46615661525502422 159.86668931547476 0.12097679701749126 1.0032871639369978 244.71965540035177 -0.059142402998212551 1.1684921651409341 2093.1737249912403 0.80038736032103708 0.67595518550998834 169.21995301042304 -0.76421382273193295 0.39078216790916698 453.8590359367148 +6 7 N C 0 1.4285003504536821e-05 15 0.13587720054943223 0.96895120604870344 157.64681791291682 -2.4747465094845378 0.37189230372888088 9.9808787313608267 1.8251488895249595 0.62959472730630639 94.560379248762587 0.13998981728231755 0.52494996532251514 272.40627895716966 0.17178280629320544 1.3292714923893267 126.72385444212176 +6 8 N E 0 7.9909253640367478e-06 15 -1.5233692256694649 0.40580393369758488 40.189674169607976 -0.78440336030879809 0.8638709972346138 122.57602090734142 -0.56038179886574846 1.0472189353519659 47.34272256744508 0.83593417878605247 0.94286193740773827 13.539494506975585 47.154216352520372 0.20300355931253233 66.57149241882172 +6 9 N EH 0 1.4841306846875126e-05 15 0.63070688427868604 1.0087439373834433 66.387549626800762 -0.51080866809467096 0.99691582870467066 34.432357123468933 0.54617500084747617 0.69570021502498081 114.50603373780616 -0.46593994506375358 0.37763169610161185 781.87051329110125 -1.8747985097688808 0.46707650604161349 93.491832801933171 +6 10 N Q 0 1.6298509706701124e-05 15 0.35091299294950368 0.97897905588870437 49.129383878104079 -0.55438706124356407 0.528213185417304 2.247941662114596 0.9334575696569184 0.70461953853396231 91.330873636621547 -1.7699790454854651 0.4649517324605168 92.22480996655716 2.1430125073049417 0.31191711153808188 350.20868487942744 +6 11 N HD 0 1.4039243886377638e-05 15 -2.6258194581789072 0.43520263342686072 31.859384871286768 0.30178818437822785 0.77960133293853284 70.784179058546613 0.14648874599950953 0.45273160017845648 1275.0404401836881 -0.69607873811625354 0.83123366272695409 136.70873620116879 1.8158417719491182 0.2983673848765182 1421.5730768415922 +6 12 N HE 0 1.6537197068047622e-05 15 -3.6064400720217398 0.53300012653625928 19.101274072885143 -0.52745753106536897 0.83962205374239807 156.98969574033802 0.29104152818653362 0.45523745807232857 1660.6865850368767 0.11817394710403824 1.0822093624020133 264.07153380216687 2.8567547752187101 0.6345247761675793 25.67549155272425 +6 13 N HH 0 1.529467035531112e-05 15 -4.6885479257750857 0.35370757679029768 42.251991375421696 0.8584746535252612 0.63723305700118782 68.195182432626524 -0.62980884043436047 0.72430370738462568 6.3626514874488889 2.2573305643242612 0.40954787926900332 165.2483593255422 0.24521424318438584 0.95507135533199228 190.50279770433968 +6 14 N I 0 2.9877009628337368e-05 15 6.0437899813425133 0.29172845527213581 140.78135598339773 -4.7822556423093188 0.15640326639322319 5.187886470941323 0.23593948356432773 0.99908383057235128 49.933732271976346 0.91697429443524281 0.72111007567508734 124.37398582413707 0.71954567362646094 0.65758916489202268 205.43934891261966 +6 15 N L 0 5.9118947093916976e-05 15 1.4213369712279547 0.6972938112553454 150.74140660261452 0.12045699200232302 1.3329846318310974 119.33289423657287 -2.6618208733137423 0.45965691167479633 51.554415880521752 4.9651954136660237 0.34538259780150576 845.10527005709673 0.33140293652895514 1.0166364057593789 59.481037940861938 +6 16 N K 0 1.0233543367241047e-05 15 4.0469983679543882 0.33253085052661269 288.96733457087601 -1.834358509396544 0.63294471805355645 5.9958352265600166 12.869904420159708 0.28524777852333849 658.95695679133792 1.6631140994328679 0.66576606837740315 50.129450850215868 1.0899322107965603 0.90800369022100558 29.431253476668516 +6 17 N KN 0 1.4826382671809137e-05 15 -2.4654463946813654 0.38464797319040184 17.222285132578506 -0.17557099001714255 0.92929161137012639 173.15791050047039 -0.29739193938594644 1.2130634393228372 39.030617820961993 0.65459188734622586 0.67892437264816796 125.23654240807454 12.631197013614349 0.25413450437053864 116.06321556649725 +6 18 N KA 0 6.7594825517647845e-06 15 0.24888128389516045 0.89072655979983073 175.64371900145414 -0.70507445243005928 0.59145147378735929 119.57234498087506 8.711539085237769 0.27805810333606168 352.78742002061983 0.36727571582802299 1.1123573605566905 13.757131768176182 -2.3564706435249119 0.43281751485355635 109.88436778760438 +6 19 N KM 0 5.0955831183223929e-05 15 0.44184998697045397 0.696410602609569 98.83878330173593 -2.8072495580007844 0.098501364159736551 3.5373244815027349 -0.14413536071040939 0.87620867608182329 612.01176586820634 3.3866283448369643 0.33865974779091718 628.36913940142028 0.86822732012471204 0.51317584763175017 439.94755268842601 +6 20 N M 0 2.1028093724608179e-05 15 -1.8970688651240726 0.51271080774592592 114.85268826887805 -0.136691253704499 0.880959217912341 265.24248672058314 0.095816800972505903 1.0611482090947983 178.560855240194 0.56588877154482264 0.71235945794727318 221.02536420165862 -1.6244010027623306 0.42555402560223765 304.04000170802016 +6 21 N F 0 1.5900497204961929e-05 15 -2.2764116805632564 0.40419869181707441 11.735209972748065 -0.67702305722516687 0.40714210487332281 1298.7793866545535 1.4709119223764064 0.71966978608152588 74.728494115342912 0.17850082505572182 1.0394523555146211 175.87476170783543 1.2272574997965111 0.42102497592930122 102.07715776174132 +6 22 N P 0 1.8730490297830126e-05 15 2.7609251406258717 0.66493978776622609 83.711841360039429 -1.3286458993480637 0.40864700535691245 140.12489562209129 -0.30224204540397842 1.1515658029488038 89.411825909002147 -2.8154648890456815 0.58549237202260496 19.466460618731929 47.65208057575375 0.18729025526184129 91.310224866505663 +6 23 N S 0 7.5775171793532716e-06 15 -1.1682557714602866 0.38604716840599124 1102.3243804037008 -1.3537039671612856 0.42489821460322935 552.78202342945826 -0.29951356264694851 0.783193553833197 90.612968431788389 0.39566455366013098 0.65036738672631267 205.30618736848206 -1.2053170489711005 0.49701097179514975 205.58496804661584 +6 24 N SP 0 4.9608564876094044e-05 15 -1.7370234152797661 0.46102963201518704 338.83754634604412 -0.25719213382817185 0.86596643747540292 216.42905194797331 0.42969985573599562 0.65075248520899165 5.0508721755471102 0.13445029436844558 0.76793625244136388 715.30317389334732 -9.7876929381429019 0.29811644024758999 633.29656552707741 +6 25 N SP2 0 5.6211347252281293e-05 15 -0.40689304277316141 0.68180995460013127 450.38131084440357 1.422010179579404 0.53652128844885205 449.57573448418833 1.7397806949471737 0.14742346574405166 2.4421903952903561 0.1008985803798699 0.98927675829310302 508.67262710462427 14.472658119243041 0.34267374364488212 224.92886926340714 +6 26 N T 0 1.1956805990427644e-05 15 -7.151609515502507 0.20457774946336246 16.511283928891995 0.14378662354587496 1.2433116123808581 18.424339361345019 0.92188325908501201 0.66691788763589233 165.33727050258548 11.685144500891964 0.2725662439107045 94.455695085171641 0.27503674048104892 0.94289473764333465 129.19970296199901 +6 27 N TP 0 2.8455149974183013e-05 15 -1.6611638953930179 0.43654914636541164 317.87357168040603 7.8390743441344668 0.12078173269184721 34.300712455965346 -0.15149860755935116 0.71334591193936681 114.69761324462354 -0.085749436955970315 1.2443581924092728 11.136788709656479 -0.94733322641677586 0.51707439937839128 419.34330073716961 +6 28 N TP2 0 3.5488473962677363e-05 15 2.2966970436411627 0.46141651934448119 40.248384048254756 0.23047240799566998 0.84714266140233008 234.46360552089004 -0.085404731582317941 0.95443331519686558 89.364193344764118 -0.27154253738310014 0.68558980032354833 605.96294436293181 16.771435767726892 0.31715669117785006 239.332022998854 +6 29 N Y 0 1.4305820074370437e-05 15 1.9094930823309455 0.67628985438848621 32.001626948706829 -0.11287057451382516 1.3940446201166985 201.70845800458562 -0.084584101465833672 1.1873620787943124 141.25675778575786 -3.5043682637783009 0.44434606545558614 9.9865783720900207 0.80991330878260748 0.46600508872071034 543.201617064228 +6 30 N YP 0 1.4510474136376452e-05 15 -1.8604774330992044 0.47298314942983821 268.59883875929091 -1.0503554667122847 0.57974302255200516 105.96464882838376 -0.32298492056166617 1.1212650145328107 31.258683349381016 -0.50414471001120509 0.7924884596732632 51.261985777170246 -0.61170173108320836 0.40373073079411731 860.57687411673123 +6 31 N YP2 0 1.1512424947463849e-05 15 -1.0611889075849172 0.46374538269567961 316.72397766924098 47.860034228272816 -0.35871641062329007 4.8010283615032678 0.21281493170680849 1.0633586238176302 21.57982300160797 0.14903100524451929 0.69053921220573877 989.03485783849737 0.17857572376528061 0.87717935061218166 271.48635469417343 +6 32 N W 0 1.4937818026254046e-05 15 -3.403627240994453 0.48044624611609638 6.4314275993901582 -3.1578254876747702 0.63319561178895656 36.780473939141508 -0.19618164444262709 1.3363626208775465 77.846193434201382 5.0666566604574204 0.65178725160401185 23.452603002272461 0.59057118665489028 0.36860893546889839 918.05458405112779 +6 33 N V 0 1.8730490297830126e-05 15 2.7609251406258717 0.66493978776622609 83.711841360039429 -1.3286458993480637 0.40864700535691245 140.12489562209129 -0.30224204540397842 1.1515658029488038 89.411825909002147 -2.8154648890456815 0.58549237202260496 19.466460618731929 47.65208057575375 0.18729025526184129 91.310224866505663 +# Cysteine to X +7 7 C C 0 1.4624118431599823e-05 15 -2.5336847017067798 0.38941053322670405 34.004802574239349 -0.49677229072822071 0.79805373379557443 116.41174918171428 0.088015489100776112 1.202641132650814 205.23153871366404 1.0464258305427256 0.61079258315511376 149.74341159598654 0.4717210603922205 0.83304285623714469 22.325585314927203 +7 8 C E 0 9.1412276322900073e-06 15 417.04483441093208 -0.12035178117650472 19.757764807548647 -0.39129565036701791 0.82735846104687982 68.954615982690484 -0.5208372615594361 0.50737005449225958 297.92774288369139 0.27997698521420689 0.65956783153904408 323.30837593564218 -0.24750057480463936 1.1166655124873119 19.362851867996223 +7 9 C EH 0 8.2801965669788808e-06 15 -2.2193806902646123 0.42241879367345231 28.656326577779502 -0.31801602239718985 0.83146576380380732 119.24678745317968 -0.057158732030398736 1.1298493394570366 154.77843734362671 0.72945275048484071 0.66124744750743925 128.91162344854612 34.876146985732348 0.19641409980393226 129.54726290358829 +7 10 C Q 0 0 15 -13.976002341496363 0.29296304063287326 460.02606085694458 2.3007682459668768 0.63754930712623237 64.111863860152155 -0.096749864219301401 1.1841423708561367 148.79818426999489 -2.7776005641823236 0.54550909589586649 23.853719438183205 86.597125009390567 0.23533527038439184 180.86040789262981 +7 11 C HD 0 1.1622034251569625e-05 15 0.32400635638307085 0.40461052419627985 577.15837766793891 -2.8630792018484454 0.59562110034707449 10.796164412646926 6.0478466659596322 0.28488011752099446 1093.2602795544517 3.1041599088799039 0.67153813066858703 47.706935506693874 0.77165489204011872 0.91829521989530405 37.953170503425973 +7 12 C HE 0 1.5256528502953643e-05 15 -3.794365763534481 0.28582937134600805 8.5997620763867584 1.1529522927961342 0.67255653209967459 104.56954520735694 1.86229625019612 0.3939440227335993 304.42296462977453 0.45525104172012748 0.97951935956800507 86.243058295990181 -0.45561813509531035 0.98026857070599926 27.753234662104624 +7 13 C HH 0 1.6712043972973539e-05 15 0.13251310766927754 1.3431839476186489 82.780020660651047 -3.6356812730911949 0.77890307731884134 46.154004412615535 0.076859602387035139 89.00347126359982 203.82426156056232 -3.2488442789833352 0.2062028363913479 4.4223560063222482 4.4449772251210788 0.73227900311156469 26.210856713207633 +7 14 C I 0 9.0768135813641972e-06 15 1080.1875149104737 -3.5820266841750945e-05 39.163032999407264 -2.6749332680308764 0.4287964759499413 28.551006315228264 -0.40145050400147569 0.84389985545207447 111.00720446862358 -0.17334477765391113 1.1360965529677534 134.4096279943349 1.0697328457006465 0.67145062508206721 169.37043088590698 +7 15 C L 0 5.615947253392631e-05 15 3.7586932703948066 0.35204572180425386 741.835458733255 -2.899269168392133 0.47419090269915476 56.47799893868573 1.1830954269464609 0.680486497986308 168.01228783450145 -0.4970584093522365 0.96491973022580568 15.351197500968148 0.63302317656894691 0.99042834622711851 89.129261734295952 +7 16 C K 0 0 15 -0.70262301859966725 0.43805827682593623 328.93461235556737 -1.4131784106619534 0.60625845741567197 24.239081663428941 -0.22610965587271104 1.0897869334272858 131.53260534255006 1.6626284757130954 0.65124244041727208 79.53132252353025 197.19802086770511 0.15856303704155542 92.127614419441628 +7 17 C KN 0 0 15 -166.57865694258879 -1.8408050030337209 0.82786861573759629 1365.3649619077787 -0.013527771479373191 37.093971368164411 0.13402543691572683 1.2765075562089425 135.13005986100833 0.26576365861225842 0.99220287510652239 26.657665075514121 1.1421703523211748 0.67224584468104132 82.2286227259697 +7 18 C KA 0 2.4388143515310426e-06 15 -2.2091369889851489 0.4278057693195384 85.991502590974619 21.586148552078086 0.2324190630366407 153.2478550621808 -0.48280930040235848 0.59422490414980933 119.57650004586992 0.18694852817157848 0.87481958583858599 237.87853053587307 0.12535848838787977 1.1096116867455219 36.799635700436959 +7 19 C KM 0 3.6373382811510592e-05 15 -0.29668618861317642 0.98312261106063736 17.863993852677115 -0.92807223495534175 0.58595008178950703 96.540593215562808 0.62816265242321401 0.65236282739534035 160.50112945224009 0.26232487649347463 1.0361126648019767 86.203071155595239 -2.131408186352322 0.41561672471708122 482.01539737929977 +7 20 C M 0 1.3299350537244882e-05 15 -1.2685472764178902 0.36019572988479948 615.01543419591133 0.3492413499913174 0.93844634462492582 126.43301796775302 0.93434758274804997 0.62845591566521397 174.28303776666417 -0.12206388415157508 0.86286517870718615 8.2567623688451537 -2.1937932888277714 0.44213424998907369 109.56991601235005 +7 21 C F 0 1.3260456673714306e-05 15 2.7923670240330574 0.40138138833094783 194.82004377274399 -3.6756625427323932 0.22932699017912189 6.2163502723506907 1.4998274162279004 0.70918245765839638 69.543024709241763 0.28056157221148253 1.0662718822529191 110.03413083210611 0.14401909119161546 1.2367460661561585 270.1844789464256 +7 22 C P 0 0 15 0.79133730641994271 0.66044865513380491 217.10458016106182 384.97980023485729 0.14836511036765873 91.098325101014638 -0.58242791678882566 0.82061981320840893 101.93225181409942 -2.640136161742265 0.47290790127835364 77.43742698104154 -0.23987405847222179 1.1423337463938563 33.64167391844547 +7 23 C S 0 7.1539624788950996e-06 15 -0.18017822940639092 1.1872986784348947 18.03305835167302 -2.0894968415399839 0.43449744379770261 123.61861728330224 -0.47163020321909188 0.77088456168267172 145.99572681684029 0.55039011690510464 0.60121669830535418 257.91130090810987 4.9509712985910888 0.27627148588724715 750.91433708446232 +7 24 C SP 0 4.2421512219115341e-05 15 1.1556037560374743 0.47797153690736494 91.142254393572642 -0.94628372809958328 0.68817004338016319 6.1808885354330361 0.54558561322099242 1.0100606455584995 40.480093559890754 1.328767929348631 0.65949734758422396 109.46125182529272 0.56038419687519658 0.82851182681053037 59.121621388856624 +7 25 C SP2 0 4.2765257444127283e-05 15 8.1742984512122518 0.34942286334611516 23.476084024251477 0.25295174351453303 0.88446070538097599 69.319635856250301 -0.73203430901603173 0.55119619050361701 613.6529139191108 0.056789714461873017 1.309063420029321 313.44772595242239 -0.10592386132307517 0.993903456640711 229.48973609783303 +7 26 C T 0 0 15 34.273807407757772 0.25567288203676564 554.25103958038062 -2.8169118358814891 0.32693987199797958 9.6264021719823916 83.143682003072982 0.12565451384748011 49.433065660447312 0.27695017908900044 0.95578734858591785 118.83043829398302 1.7411131978547105 0.63262084061976265 87.164148101489971 +7 27 C TP 0 2.684397346883656e-05 15 -0.68331497463438551 0.50276181222051819 149.13197181911616 -0.87762692995138269 0.37972650935285268 853.11165696472585 0.13479343977714314 0.53531389741596247 1394.2046077925229 -0.33768861422600543 1.1176944271326528 8.6628913135490535 -0.52196314555583767 0.75195437851773428 60.817185616844533 +7 28 C TP2 0 2.672507614546501e-05 15 0.52971193029412433 0.82341573547939317 67.022503488140018 9.9781293767567618 0.35044131138344092 35.944427659953668 0.69264666063746905 0.61557706727866646 443.92946725486706 0.11527430477848276 1.219088163307654 262.43656518934165 0.12412199699810032 1.0854525420883179 139.23040138837547 +7 29 C Y 0 1.2045248155999837e-05 15 3.5807306941769808 0.40466071142015059 156.97837055687879 0.5792324364908209 1.028468795586595 65.146604358669208 -0.70783876231770326 1.0239844486277669 20.216318676799304 0.30583813235610557 0.76668406536345579 160.62796234747771 -5.082277997473823 0.38340422942213692 34.802514789962203 +7 30 C YP 0 3.1884749963379733e-06 15 -0.57872389251815248 0.45410368605698737 340.86554665603086 456.24967092945366 0.038194327107432501 47.189385337772833 -0.1616761955750598 0.99073203279732325 10.809573314819385 -0.33742151450569735 0.52958056217612326 217.42836049994744 0.11437084926206664 0.948094364526468 133.41935914400506 +7 31 C YP2 0 0 15 8.5120719729914907 0.26456223589034988 43.963822036506002 431.9342276071273 0.055496498303548553 56.192371526584331 -0.37239793978814617 0.8454337876405883 92.020498299366338 -0.47740114135247025 0.65821014533655486 210.71443200125523 -0.065686256681174379 1.2256843703142262 12.449782408984785 +7 32 C W 0 1.3183326405736279e-05 15 -2.4268808784592752 0.32335699129650669 349.78272468144638 1.3756159792039493 0.74768040436782079 88.010194321108727 -0.10964981554415634 1.2441595121909774 93.379190155218893 -1.2493092752773121 0.59957348560961865 15.158048648866629 -0.39923703619760753 0.48853517605670788 338.24324886890304 +7 33 C V 0 0 15 0.79133730641994271 0.66044865513380491 217.10458016106182 384.97980023485729 0.14836511036765873 91.098325101014638 -0.58242791678882566 0.82061981320840893 101.93225181409942 -2.640136161742265 0.47290790127835364 77.43742698104154 -0.23987405847222179 1.1423337463938563 33.64167391844547 +# Glutamate to X +8 8 E E 0 4.0810012270981219e-05 15 4.3579107518086477 0.68797680138463146 11.382128725355361 -1.8981055481581373 0.64079783319390138 151.07614314613525 22.713154042018385 0.33320194008852705 116.57900061686078 -2.4559933677941226 0.81552416491928692 40.338159331045169 -3.1012874980772276 0.39505106492152248 477.89976454737672 +8 9 E EH 0 7.6648120699653629e-06 15 -0.53408622617385637 0.48263789587575645 413.78032167419491 0.60329236954979637 0.71621300731089421 65.814273320083217 -5.2710743642076237 -0.24673390993582395 2.3084503248452792 -33.83893079317707 0.30189356986485821 64424.284387603511 61.885792383275813 0.21072451529810773 69.217906878605291 +8 10 E Q 0 8.3981238334314545e-06 15 49.452438050078534 0.23544849233293771 84.029027044731407 -0.5702635490857263 0.86509581185375017 135.81639093235546 -1.159727709987743 0.17857180008262613 2.1044051363818062 1.0829381419015993 0.73954150463803869 24.133016277389867 0.32236295438546575 0.45561186802582132 1069.9325131328069 +8 11 E HD 0 9.7608138975894525e-06 15 -0.57220900773947325 0.57485879549871832 202.55629528856548 -1.09232878844377 0.46632077493535001 412.88011504744895 84.079449425519229 0.17642618740515983 61.769161428193371 0.35885655402509814 0.73568723685697723 261.27132549824017 0.18539859353432583 1.0529571345237039 229.79225130607583 +8 12 E HE 0 1.9237106838792935e-05 15 0.34198913441362966 0.93200848038838235 53.249629660947761 0.89036286510951512 0.7262260970101353 126.33276928752255 5.1043833400023164 0.37655129620484523 170.62644602639386 15.765198378636757 0.30553649379256476 342.36753407478557 -0.83998317848112503 0.51171528593292737 54.070030086382232 +8 13 E HH 0 1.384663722966758e-05 15 -2.9075568555553968 0.47393212911787291 459.10535687059701 -2.3281834436091944 0.53622501883617146 438.7597028873866 36.444181583249097 0.2068522908698148 83.293853615153367 -0.1647502239091129 0.70953066204871884 579.51665732008394 -3.2047261655636019 -0.041614943011832828 1.5298134070596314 +8 14 E I 0 0 15 0.59479749175560437 0.71284737937174314 195.55067831432061 -0.10347168846669197 1.301881062588272 62.379136616966512 -0.22096666927204839 0.91163215488237925 110.47676649488379 -0.78464941585509707 0.55700028685895664 173.38354370862254 1856.1147380386653 -0.040597927217917079 28.178509459202129 +8 15 E L 0 0 15 24.243029972257961 0.28075996287706684 64.711513069875906 1.3781945550544126 0.69926641893902552 146.79244724877358 93.533564750614431 0.26187961154790201 200.95314149636445 -0.30155950913798463 1.2466673576544791 41.783983563718408 -0.90164590654926269 0.35686152742619132 3.5283529104110256 +8 16 E K 0 0 15 -0.40188036564009905 1.1458049292539836 13.535053151559289 -2.7564251666450352 0.52601056294785642 43.287272546929003 86.306561690979748 0.23667955875283922 188.49402673356241 -0.6354314834498731 0.83063184142123536 46.051593460465853 0.76163805835959464 0.64083821262000829 283.44228483986632 +8 17 E KN 0 4.399644305507483e-05 15 -0.5601386399750381 0.55441335650152845 437.58632328734535 -0.5482812574499345 0.91105630098419121 100.29720954226377 0.3161862594210138 0.900741529403285 257.42798237624112 0.13645569385039907 0.68258074033633731 598.61341429762911 -0.1255660439889692 1.202409479477343 61.384913613856426 +8 18 E KA 0 0 15 -0.63376076236135814 0.51564719220324284 229.2636844449855 0.21982138126399595 0.68927358500607505 422.95743987705447 1489.39331872907 -0.091346278690024194 23.394438377585757 -0.11142389190337527 0.80219353819048511 611.03580616614522 -0.11596539034443441 1.2967566845430403 33.850430663756079 +8 19 E KM 0 5.2391222613229107e-05 15 -1.7088195365609349 0.57062880110999747 83.424714634501953 -0.38016487061230275 0.78808916665213757 130.90704592749927 -0.21080077311195722 0.98492310471389355 153.8441027023994 -0.16863898437811695 0.71050352488724766 624.06975021048288 6.7653010085618295 0.3340586135392512 287.37303639874193 +8 20 E M 0 0 15 3762.8709418478634 -0.17746261207752878 18.63036631105301 -0.60055835264625701 0.5408772680727949 273.64209977550757 0.12674005658551354 1.0684485421129679 17.557211774565879 0.24059906458692545 0.81615303881953494 408.99910077404587 0.79827559384971214 0.72442774456733916 211.14764632946267 +8 21 E F 0 0 15 1.3750837085939585 0.47080687293432388 40.072457587654384 187.06967398937206 0.17029761762485771 87.565653850908205 39.454666360797091 -0.1388449329875355 5.004191055374565 -4.9986508750278364 0.51818056326208872 43.056930437702626 0.46649332224250856 0.77160800389926931 194.71204318443381 +8 22 E P 0 0 15 -0.58383520750304774 0.54987780031041655 183.74325464181484 0.87360225920226797 0.68915429142484608 192.88552390031916 -0.16244979672506771 1.1700252007526344 156.4249363676515 430.87015909538388 0.08420921867319564 42.519300166509389 -0.1187532078221151 0.88517159755433972 75.634791358402637 +8 23 E S 0 6.6985446505617703e-06 15 0.12435673189861964 1.3150827877029307 46.715133535669459 0.65390004922839817 0.67250114189269383 251.32988273977301 0.24061496915692576 0.96658105369193503 32.381702482272836 -0.73535474997636108 0.38648915747464979 1329.6466254948525 -0.26488783602077437 0.51848446055827757 338.78009107438601 +8 24 E SP 0 5.4031311476780855e-05 15 7.6081735333267426 0.34019771392239745 361.77916481411472 4.4194966143864445 0.42799828520301875 30.044183637565144 1.310010750025228 0.75425009211975236 124.56350722202096 0.55795943201575282 0.94246513478232363 68.75600605396825 0.31737318862405367 1.2232014520192998 28.655765236620908 +8 25 E SP2 0 0.00011211830478720094 15 43.801992886518654 0.29465458740117051 63.196714166963247 6.1883564132234845 0.50812913677273364 86.440488294445544 1.9288408931161196 0.72311768413390132 155.49344246005208 0.81160873997078609 0.93675064490426818 26.506296880641454 -0.21076384570720003 1.0804930441798923 217.08595308313051 +8 26 E T 0 1.8037592300599924e-05 15 -0.39944954762089119 0.53417483362404194 403.5785054268265 -0.14263104830779103 0.81282541287655441 284.08229454756452 0.19525521566043422 1.0409742468968526 95.608687123487371 0.72549709664832762 0.69914479340034585 127.51810669009954 0.095213142025913244 1.2491654521486459 260.31390718033026 +8 27 E TP 0 3.1323323590650475e-05 15 16.065899042990623 0.31091192734240347 139.21134257467295 3.2528414892424666 0.4581415278819515 404.90415655774325 1.0728379690639707 0.75123253634035914 108.66296155494705 2.4362993546106231 0.55900081719598127 105.40991314616737 0.46150922933621419 0.9798752325882617 18.68777736967067 +8 28 E TP2 0 0 15 682.95109099510046 -0.083238972998090396 13.315850845523892 2.4942013227303597 0.57753525902519043 147.32151542867354 1.2582988388711862 0.74720840386027854 190.68728110244146 0.14354261854811606 1.3204664106038453 105.6965306692064 0.9932995304522918 0.91742236085728568 24.903090877930413 +8 29 E Y 0 1.9111266380222009e-05 15 -0.41605412500773192 0.49645760294632191 490.67344711490227 -8.2166075116584505 0.49283790607294103 40.357725289312704 0.094181496667464851 1.0203751936709382 36.824725889353509 13.278926701432882 0.35024070131550317 17.886056850745394 11.614865705848135 0.3065885346406364 355.72475757906915 +8 30 E YP 0 0 15 42.738685295924391 0.26123812622245274 290.40245685830388 0.37845695923770428 1.1936674867725787 24.150312692218588 35.639152078288788 0.089038431225601733 17.447986373222406 1.4967338563603378 0.63482525458387562 11.627844690141913 -0.27818874425517953 1.2156410320062805 127.73046989303762 +8 31 E YP2 0 0 15 22.375299038920421 0.62819477406707647 16.253430091840869 62.139313006271315 0.91036344068153197 19.593728913524529 -37.828438005000244 0.9344833188186179 22.864848422165707 1141.1878239740095 -0.053097828929480839 21.444916035326592 -37.404899492440883 0.78264981551937185 11.968245455465908 +8 32 E W 0 5.7771468189212259e-05 15 -34.486665864852213 0.29221212103341704 906.50823971865623 0.38071689524350832 1.2003762918270595 86.731371972084943 16.727830980839894 0.10004243612746017 6.1059904392756774 -2.9575788019356248 0.60758936197609903 59.459641649405448 -4.3327491741209387 0.4819874347872305 107.05101450203611 +8 33 E V 0 0 15 -0.58383520750304774 0.54987780031041655 183.74325464181484 0.87360225920226797 0.68915429142484608 192.88552390031916 -0.16244979672506771 1.1700252007526344 156.4249363676515 430.87015909538388 0.08420921867319564 42.519300166509389 -0.1187532078221151 0.88517159755433972 75.634791358402637 +# Glutamic acid to X +9 9 EH EH 0 0 15 42.860853337646972 0.19122153993171476 61.973592943987079 0.19315244257702172 1.0378611672364668 159.44414077280649 -11.464047004715448 -0.19051918782722141 3.607734882975679 88.429976167559985 0.22855154939957176 297.11761053391677 0.82468414348435637 0.72141852564937625 67.467178467377693 +9 10 EH Q 0 2.3113086890848151e-05 15 -1.4596319143117604 0.54078516874273508 156.09038613444073 -1.6109436185291441 0.46395673537337417 371.00208951239273 0.39003747217406598 0.74515052446371788 197.11465730178966 -0.96671469814922406 0.4083297156429333 1018.3272829025585 -0.24910000564180623 1.2574062556351091 96.29816525538503 +9 11 EH HD 0 1.6415609426405656e-05 15 -0.71391037816973857 0.37694513587456624 791.45620055382346 -2.6211282009412322 0.45227851240922329 9.0295769088482363 2.614702620441602 0.3051719262007021 1817.7419514075837 1.3273688817874907 0.7029288674307107 54.262541959779938 -0.13275884150429534 1.266232422168194 22.911315069398718 +9 12 EH HE 0 0 15 -0.14324323721999974 1.3118002824459649 31.707256486554861 -0.10878800007308101 0.87844756765688414 254.0488058267575 -2.3112805478092762 0.52039155549216565 16.189350951840531 1.0725588503247807 0.71192950629584895 94.793822159810532 138.04704507726871 0.21054271217818271 183.57591359623254 +9 13 EH HH 0 1.9487523252399968e-05 15 -4.055218111609677 0.51899237084210681 66.035197371316769 3.4835250105848643 0.47170594453282999 15.327895139888049 0.50087112861413352 0.99998733574623178 73.076495100756162 -3.8813221116679841 0.35704514389221992 86.854844520384262 -1.1737902173172432 0.79745554787360939 7.3524151759923839 +9 14 EH I 0 3.4703273451589148e-05 15 11.79626561760838 0.28112499743041769 141.69960625520881 -4.1339227942714283 0.34597717463364702 8.7895399110393058 -0.17243100479377521 1.0669332839571291 12.391658534943586 -0.12219629193816992 1.2381120575978777 131.2478075323514 1.136440602153912 0.71645731895954801 97.360093364583975 +9 15 EH L 0 7.8223651179697349e-05 15 -1.9171321170951949 0.44057676210825347 162.12088773655074 -1.8215581980183848 0.53968083418167234 99.36774112149152 3.0111215751227789 0.34663851060869355 1105.0987258728387 0.35281295739538737 1.0568959060875256 41.803007028337412 0.98987331413171875 0.72834049871459872 212.8763908482043 +9 16 EH K 0 1.7685424260609487e-05 15 -0.30984997816469356 0.47270174812668037 412.623693939416 0.71400764219372903 0.6926976942022518 152.79788269049558 21.873136043817301 0.24637302166750363 74.276375109089471 -2.4034200547515252 -0.17982189552717143 2.0799191344659862 0.1367898114188183 0.99828381576718894 5.6275728650474131 +9 17 EH KN 0 3.8453636006339107e-06 15 562.85146389210672 0.039776559928485528 39.769586207004835 0.96072942459922273 0.71458798931692757 91.296962925458004 -3.5794074430751657 0.1528478996267322 4.1744712826167927 0.49271763375609701 0.80308066301378611 9.5774045130019516 -0.069529035893725916 1.3743664056921898 224.08893417125444 +9 18 EH KA 0 0 15 -1.7020466627711235 0.46707001955982874 66.513445625965048 149.68164106998245 0.15315519407507833 81.886244639101733 -0.32451534525244807 0.65765403051160254 296.09178245433247 -1.5553237701877121 0.23167056227233196 3.7429494380582318 -0.29287283470929393 1.2720723425509479 77.719445171574549 +9 19 EH KM 0 8.7825126314097955e-05 15 -0.41472376449514919 0.46890793380206736 3396.3386934082873 -0.36011014696523752 0.92739080334409463 73.697106558713529 -0.61071565939837458 0.61588977827743796 270.17415817702442 -0.26381529253176816 1.2083766055446077 55.43472880064801 -0.45888035016851791 0.49857660355632633 1265.7153507313033 +9 20 EH M 0 2.0828691637583768e-05 15 -2.1005125672657519 0.42608510366528501 5.8207994517333423 7.9719623148764089 0.27764811688611002 167.66215529566389 0.486871218726317 1.0396842609915182 79.895006437190631 -0.45299042128202982 0.79359057680259271 156.848828497982 2.3268001171754702 0.73196784288047667 38.188087247064303 +9 21 EH F 0 1.8874742236082674e-05 15 -1.9458371199876601 0.49174674367942256 23.257776320261645 -2.1043997449505678 0.36551827091100259 468.56448706846282 0.24432211221367142 1.0492675684914501 52.136578844318642 0.8556344435098816 0.76165407260414608 102.01611407875045 0.36729901856991015 0.48936806536211863 474.95663068889797 +9 22 EH P 0 2.1480753272042985e-05 15 -0.15742288975531285 0.35355287897079174 6079.5178261405408 -3.0869777363886315 0.44814491267139678 39.225312091759825 0.77974290055692319 0.70191988376813064 260.69288491079374 -0.33248208646242949 0.85408778519962203 246.2083988645079 22.874517567862373 0.26050306333367151 157.4986416868008 +9 23 EH S 0 0 15 1.8515853011920125 0.34644978651138669 527.18579144948342 112.94556122007801 0.19215929178894658 162.36628120892777 -0.10764067847919924 1.1130961746854058 300.23398522676246 1.3366308572891585 0.63861338244498134 88.326399844133974 -1.4944873992735157 0.49144450050177008 13.629749243908568 +9 24 EH SP 0 3.9268745442399632e-05 15 -4.3517662981168304 0.46298107981459091 140.13171182682018 17.544839133019494 -0.05545188954496811 5.7758569498011889 0.36531418868398957 0.99147414397325018 26.997939314631164 -0.33343881322729407 0.61989264504160368 905.23040735665847 0.29587546403320936 1.2657712336188585 67.720997791093623 +9 25 EH SP2 0 8.7278075784663484e-05 15 -3.0576194685885252 0.4813365831738548 606.40166311666678 0.95498069357633653 0.59884637759276538 470.03128046747003 -0.22094242367234482 0.80850422716274939 48.412179305581596 0.38272936080508391 0.80385856082714657 163.66209992653245 1.269497463291636 0.56114524936119869 1540.8283091183525 +9 26 EH T 0 0 15 4.8987167123575119 0.21456383154354064 3.8861472405443531 -0.72348705379312006 0.82447203211127607 91.438401828867768 -5.073438794327898 0.44509446590866086 25.573972794738999 2.1349092578761955 0.35703732666538696 378.96159244529571 147.55437670594708 0.19452769434609443 142.2585270448817 +9 27 EH TP 0 3.7865105056747905e-05 15 -1.1584295210523048 0.4892569105359611 814.57203154702586 -0.87676579332568449 0.53983902879482515 407.47485161159153 -0.61812221427900205 0.78625017337580316 60.713183394623023 0.42760270250952626 0.78897871029552591 178.20682498656606 -0.64874070411972407 0.44756816026067331 1973.2362629005861 +9 28 EH TP2 0 3.9408290402499621e-05 15 -3.8625586712979065 0.54268805508536644 94.237192286675821 4.4909984640007821 0.58206567758565519 210.83544519175607 -0.073036596192389336 0.93185327275609608 1459.9121978680366 0.29242921121537918 0.92170262446121765 11.874872496991037 8.0221836053442743 0.33902437610113417 477.63211678338217 +9 29 EH Y 0 1.8615941132770224e-05 15 -3.0374563279054487 0.35991465309802034 223.28135316056054 0.20940975283898328 0.90747363463781083 6.8183245153422698 -0.22613197802036708 1.2258949452828678 68.52789849739159 0.55656920528695175 0.74087680134793654 93.792676345229651 -2.3062196896990037 0.47791427650892188 19.546377221140752 +9 30 EH YP 0 1.5865580293418204e-05 15 -2.1258624845138132 0.47661460085366264 76.923439820325143 -1.3035205516006099 0.36164221922641382 1100.4016872319714 0.073487680719443463 0.9486302333994161 731.86795698015078 -0.58280939136720877 0.77508143493625281 15.847870182329837 -0.25938413452594228 1.1342062025149968 42.929825975875062 +9 31 EH YP2 0 1.4647394768254053e-05 15 -2.1877504685255111 0.36486997505762619 1348.8863463527809 -0.45661077154788776 0.67117873603124123 127.01818507727947 -0.34907103770644626 0.85420316609871172 214.83555049986526 -0.4725805414162994 0.45623454015730286 225.31533740948421 -0.15840945999256847 1.2722819216288319 85.991556395621913 +9 32 EH W 0 1.9593228087687006e-05 15 -1.6343574432060313 0.3657397102906384 315.56043079155694 -0.14361103923687621 1.2461445578555679 158.1306499534615 0.20421919740243069 1.1405280015622821 7.0572009915743683 -2.2840015538270388 0.38510996480486814 10.879628339964954 0.71344239478510563 0.7972586007977075 117.5606656711003 +9 33 EH V 0 2.1480753272042985e-05 15 -0.15742288975531285 0.35355287897079174 6079.5178261405408 -3.0869777363886315 0.44814491267139678 39.225312091759825 0.77974290055692319 0.70191988376813064 260.69288491079374 -0.33248208646242949 0.85408778519962203 246.2083988645079 22.874517567862373 0.26050306333367151 157.4986416868008 +# Glutamine to X +10 10 Q Q 0 4.3622814732525198e-06 15 -1.7185577992202632 0.48265148329198199 90.897521628008846 0.81695805095534135 0.71791304318570692 129.09076905447398 0.13582575458993673 1.0331761493785809 63.76314743831702 1352.6420074725181 4.0320546511083438e-05 40.926637582500859 -0.070279411338829978 1.2624847394716237 311.33304395863706 +10 11 Q HD 0 2.0372938548639923e-05 15 -2.1904350864437458 0.41001247274906255 40.608938978990729 -1.0575264128534105 0.54742956888065597 65.823440038688105 2.4916025320219921 0.30687469086247177 431.48693263415987 -0.42282489918686489 0.9005582536625979 57.119517135635988 -0.39741400862616122 1.2250279299662072 40.186465440202731 +10 12 Q HE 0 2.10804610707794e-05 15 0.71284115233615986 0.71148710331030307 113.45601487491525 -1.9194012737852302 0.4791321361508627 44.474762467874207 3.5371568917011795 0.29814564885474842 309.8785566626272 0.11607878907210264 1.0904063950166163 203.26139084991149 0.1021430441124237 0.78355145071812127 484.54205166078577 +10 13 Q HH 0 2.0234029238587808e-05 15 -1.6337881056967645 0.49187893745837924 123.65948123852316 -0.34035788811927498 0.86163432281879959 70.220289434878737 -0.14310731935642637 1.1741395680264561 96.711056444747001 -2.1007374564561245 0.37299472205377987 298.88325940986192 0.22599101323507512 0.69198820400977956 403.81534380172525 +10 14 Q I 0 2.2628071436345728e-05 15 46.405292847760386 0.23118793037550403 104.61771144233069 -3.1931812750335222 0.50989714537876218 24.22435109066436 -0.88383128071920891 0.87518144072540283 79.649894583661165 1.5196567695024714 0.6948733853697987 13.469096598188628 0.32966548122402861 0.6904147636758089 280.54395417971051 +10 15 Q L 0 0.00010004545228677911 15 -3.8509999961099446 0.49301741895900453 82.999325571262318 0.35012690948917968 0.98927199618597883 41.505221728237949 1.1716095123488479 0.73463192599806493 142.11034069322724 -4.0484774263056424 0.34244660972913704 11584.985417873557 1.3252447151940925 0.50643304691955615 198.04234962938634 +10 16 Q K 0 2.4494105378944814e-05 15 4.4921617216241261 0.32856158490191678 292.70613873529572 -1.6049901771224715 0.50465700992876028 46.780843498160131 -0.35253742727560922 0.99165189837137147 10.202504954336639 -0.15663665672118815 0.84023376922168647 211.5677080316843 0.14581358222768742 1.0188880541427945 126.84577044240284 +10 17 Q KN 0 0 15 -2.3435994260086588 0.48712865697037372 30.071199249152034 -0.37992689644109717 0.8567511561508524 40.58086572578231 -0.12629718205594456 1.2186887178941175 135.83462527235395 0.55204435946875707 0.71002761318848406 151.47262483999202 463.49247706136754 0.097840028510634114 56.835287318611016 +10 18 Q KA 0 0 15 -1.1867949092392678 0.56995291420314032 43.997066826770336 67.277730943631823 0.2212945103555401 142.81942185810047 -0.11965947273648701 1.1734714435668516 28.956481057713024 -1.7171549495986094 0.45040203339660695 164.26586660937599 -0.21309275430888891 0.80118188246251676 176.62746358092508 +10 19 Q KM 0 6.3346558274396004e-05 15 4.8107302484907635 0.3310162823517685 251.1915984964235 0.54352080679139825 0.71165487726046028 45.081188466482359 -0.19516402649912745 1.251499606196572 30.868852250197165 -1.1139550299830194 0.59598913822656685 17.332761670327837 0.79673157849619636 0.52650009411774701 433.04851217156209 +10 20 Q M 0 0 15 -3.8609203807509709 0.36700935510572297 234.28244723269927 -11.064580045853221 -0.24222679187887922 2.7484704997053764 37.332491755188784 0.27524505595755433 548.34224296161983 1.1656817567145705 0.71281049737733715 92.629296450768891 20.291807112157795 0.3023067979687607 109.53075085274507 +10 21 Q F 0 2.4623052844837695e-05 15 -2.427737793513717 0.53277441068935349 29.335763804181767 -1.047549650158089 0.39497917845782926 358.51343697796773 -0.4979336551294769 0.82912349516447403 21.05582074055588 1.1928467437199384 0.75356913789282698 88.708795173744846 -0.28130905425740099 0.71653615161469109 249.70066250966178 +10 22 Q P 0 2.6001122442965388e-05 15 -2.7831342054367418 0.44293696190079074 25.753003786846332 0.40127419306773748 0.72472272363451484 385.89281427479852 25.663485310460906 0.24454292956627549 108.71842902421169 0.72169352097609685 0.67449535712740416 222.53896633112021 -0.28572019847776531 0.84226225130287868 223.51552412647217 +10 23 Q S 0 4.1964970890452793e-06 15 6.3600449772957557 0.27369412205040178 1161.2173495140617 8.258438641955216 0.27629315395549919 162.22572241256248 0.23142558347899578 0.99198494785066205 67.471221932267298 0.62840447865733384 0.66505421606463511 170.25390152079194 -1.4843783421228161 0.4311056473857392 54.104443030056238 +10 24 Q SP 0 3.9981433817423942e-05 15 12.709367424576392 0.24172889752397059 22.402321909325764 -5.7220852550003514 0.43940241994569379 82.811361706853788 0.33759441848623284 0.78155326809819758 89.926221945779517 -0.27391454113220576 0.85819106613825291 36.030334846430087 -0.16689254136384021 1.2249074845436303 167.02074989019226 +10 25 Q SP2 0 0.00011784159078374357 15 5.734632426717087 0.37202811442035655 957.0152485608611 -0.38883145862023938 0.75271262266472783 7.162972982890734 1.593635897731323 0.56855884197675688 174.18300244315859 4.3747020897301168 0.40644465394556323 146.81016000728889 -0.24587068481686716 1.2194562055569749 45.99449114298455 +10 26 Q T 0 1.5135768649521971e-05 15 1.334987721741723 0.68687819604137001 88.946716378349805 -8.9271946964699573 -0.46940323885390367 1.6765617954143521 0.61448302491892182 0.3143415774110388 3716.6940032881871 0.36099435656690176 0.99740082461453472 49.802817334851895 8.0811617867808234 0.30774838655070913 168.80615696412866 +10 27 Q TP 0 2.74953597827923e-05 15 21.881482234497948 0.1786070190773828 36.28006128827807 -2.6765415397678223 0.46349858519262993 157.91572164532809 0.20191836839629623 0.91988041921174613 5.8718454810459866 1.1417050630296917 0.48022368871942983 696.2730371885533 0.087638884539475145 0.64669338535239773 915.60683756500964 +10 28 Q TP2 0 7.5643611836427355e-05 15 12.41213142334545 0.36510695179931685 167.90881308568405 -4.4687344393477657 0.40046970149234895 475.80405652863681 -0.19438126654298196 0.91412302449390181 221.06613833120363 -0.27269597333558404 1.1497184529642597 30.385815573545724 1.886756952360465 0.53262096095533773 71.686659642664296 +10 29 Q Y 0 2.2442697692284198e-05 15 0.13410694040665549 0.71945386188733051 1725.2581628900712 0.18006552187605712 0.83566357021754012 41.155638316740429 0.17945957397298387 1.0427553557435834 93.061736209819912 -2.0792922475167823 0.52320801151767071 52.737563051955725 -1.9168046044716547 0.38884698453711458 242.69794955350784 +10 30 Q YP 0 1.9409706290525763e-05 15 2.8501210092409766 0.32889725582598894 460.90570392290431 -2.0582627924499572 0.49172596643893801 106.93060215660911 -0.2808023907717071 1.2762491130586433 63.486713263331538 -0.17444702952292843 0.87025736373001195 128.96600425418717 -0.3615357896173037 0.62995582540992623 306.55646831023051 +10 31 Q YP2 0 6.1091889011597379e-06 15 29.283940629120188 0.2593331408222998 221.20154373296788 -2.9236187766409056 0.46285699103798283 76.001218072183448 0.078057333705003729 1.2103142710235997 22.856145071089337 -0.29430325454164569 0.76228061828688853 71.736365672053694 6.2313081871115541 0.32877952657985304 20.021541342382253 +10 32 Q W 0 2.3499799197627215e-05 15 -1.4847868515097253 0.45341819951049245 149.57347476900733 -1.7046256134454394 0.57227620310663097 49.842338991393959 -0.15410648303322019 1.0131944580669439 58.965114827207444 0.36242002274833351 0.81300233052593207 123.91226943762848 -1.3152534864588392 0.38882210570694592 508.74036846057442 +10 33 Q V 0 2.6001122442965388e-05 15 -2.7831342054367418 0.44293696190079074 25.753003786846332 0.40127419306773748 0.72472272363451484 385.89281427479852 25.663485310460906 0.24454292956627549 108.71842902421169 0.72169352097609685 0.67449535712740416 222.53896633112021 -0.28572019847776531 0.84226225130287868 223.51552412647217 +# Histidine-Delta to X +11 11 HD HD 0 1.958673814461047e-05 15 -4.0444077992973719 0.45521384467390519 18.242511454230193 1.9774784082698695 0.66518564152787718 5.9013143364265881 -1.1181421221952281 0.87933899930454373 26.287905714990316 0.092908934788194064 0.46444093088068272 2005.6933865574581 -0.12705095953049184 1.1711083384518803 332.99233370347275 +11 12 HD HE 0 2.1031942742029863e-05 15 -0.33054936904402393 0.48753339460849332 1037.965402559787 -1.1753476111482275 0.55468100056237546 128.1881295725307 0.22302893596032908 1.1008584256626543 33.59423202172097 0.54023107149294303 0.75454237416771863 105.73219164478365 -1.7443159517407749 0.42764883074573357 163.72011860445085 +11 13 HD HH 0 2.2817032699901535e-05 15 -17.430062822519428 0.17957696650222454 26.866090506286749 -0.14677738848244748 1.2323222881291416 84.064189957521236 0.58564043787507647 0.65611137289654098 188.51828472280684 -1.0371705786516321 0.5449756126518509 69.158441284534177 -0.53038069270000265 0.90596155227264275 33.318111898785354 +11 14 HD I 0 4.3129854261328817e-05 15 2.1766681064397457 0.73547031741931468 66.074136319896382 -197.47515254879534 0.31447796315204218 59311.644499486923 -2.5282444986656474 0.55486426160587499 6.4433536099789288 -0.58518124515906811 0.41360759565123945 660.48032229561284 0.78295498887408777 0.96058476461320397 32.293135313105537 +11 15 HD L 0 0.00010090227941794811 15 -2.641947847334337 0.46773980091437478 22.673357260845158 1.5142656031080597 0.72792058506424528 122.29942830618199 0.21999410255128429 1.0743040366942314 25.737807940340478 -1.498134639645361 0.40058874115826937 465.24661600057692 6.5337939169092598 0.35924594473525512 78467.159421612741 +11 16 HD K 0 2.7209812962014429e-05 15 6.7363763530992529 0.31197133231594798 297.08747382624006 -1.2855839399381739 0.65026918481131024 14.319763651521452 1.2331819344345993 0.70122213837747649 59.661497015964031 -11.464017966272165 0.23152246617654132 57.374049618372872 -0.078405633795156998 0.93828356801544244 2052.2608699558573 +11 17 HD KN 0 3.9780064999250613e-05 15 -902448.62261012266 -3.802171638335254e-06 113.40224520646439 -7.0264812287255465 -0.044608284509708294 3.4252726676464036 -17.643011708646085 0.74858030276031617 168.36979056213423 18.294667814315634 0.74800073354492835 164.1656975835873 0.29190652515966242 0.47378501209432272 651.22685253386669 +11 18 HD KA 0 0 15 -1.3236377957910481 0.40648821980219124 247.88336519485628 -1.7437058131507448 0.46008419156053632 67.396628434001357 61.775918868728454 0.2355099805420621 224.6292259685541 -1.2708438947896246 0.59981823149817681 20.090714616836554 -0.09100055988033183 1.0960339888824335 15.326750591482739 +11 19 HD KM 0 2.7934082127724771e-05 15 -6.3514207676596222 0.50743957698286168 77.899618158010242 2.5503247208332804 0.48913121844986046 348.99506725211728 3.7679256571769892 0.54840809295544879 135.10266864473184 29.936513183301937 0.30067662272098628 385.87731089282181 -0.17048336877722411 0.88555087796527709 110.67673197439832 +11 20 HD M 0 2.6031087748243674e-05 15 1.4607184562566129 0.72040349807151682 83.666170305160435 -0.072302871645333749 1.2820478924720415 50.431732548865384 3.9703979438137815 0.31350669663901232 162.86865499150557 -3.2513715381554209 0.42199589320074415 10.022818617692842 0.14033716538444169 1.0500108300242954 525.66963591945432 +11 21 HD F 0 2.2501533163098123e-05 15 0.44480849865789029 1.0474118548058049 51.773761446601249 1.499244464846339 0.36850714367641041 561.11528005983371 -3.6493819631860496 0.27217499085353047 3.8995148515383846 0.76034977952797023 0.44024738157051757 987.10580566698104 1.3400214014727669 0.77614805821148058 53.495084399888881 +11 22 HD P 0 4.0318674263481727e-05 15 -2.6045198276401895 0.53245554692413966 13.103458272386318 2.0161594570471468 0.70758383229197042 85.500928729426889 -0.02058434907925796 0.88356895658885715 5322.2377947616451 -0.86775439975529056 0.40423548800581827 407.34402156211092 -0.085240052565483643 1.2112133205041566 178.79576117302432 +11 23 HD S 0 7.4026367650033504e-06 15 2.7774830985408565 0.7209139249623101 18.961343526264134 -3.2515439753222544 0.34869458735792586 3.5666233384669819 3.119476031809906 0.34472856834751847 274.87453141322464 -1.2550173088796199 0.8045197028104174 70.236436121723713 0.55548160796593904 0.48116523955705115 359.39005766488037 +11 24 HD SP 0 4.8820908628512522e-05 15 -1.7370816565744636 0.4720369148000107 752.13988808849342 -0.35790918295457569 1.1641639448822547 25.586875740470582 -0.9888083228023633 0.52733884332886205 260.94637604962702 -0.42631496388250906 0.59605884352233107 17.743157255485855 -0.17187064536051586 0.91698975149383011 364.90058036995481 +11 25 HD SP2 0 6.2947658916323446e-05 15 25.552503359304286 0.35348712735297272 365.13427697143209 1.2472360891558096 0.59062623980013385 187.43001524607823 2.0802751843800253 0.51754405716307395 446.13597811133752 -0.099289323866785698 0.71628131539638729 600.59093747047632 -0.37270605773237897 1.0094971987164867 13.525723538058791 +11 26 HD T 0 1.6027162013404246e-05 15 -1.3229609004949523 1.0586942953731935 25.504067956715453 -2.7856383696306506 0.2849072615768487 6.0187113641283956 2.5982155290609539 0.33893115132617962 351.69668722923626 1.1434461538071399 1.0593855954395677 36.724171163737992 0.92801912589469659 0.69630502708965736 127.51341480347389 +11 27 HD TP 0 4.0403205435711634e-05 15 -1.9020244978112593 0.45167926643623318 944.48897687250371 -0.30886520972641718 1.0269630966167143 14.722602306371998 -1.6353944476434996 0.51727123511396855 290.03573458446044 -0.35203470116568247 0.79768285624755164 40.302149437214176 -0.71376161226925816 0.64344907650718774 86.661699506276946 +11 28 HD TP2 0 3.5357816566752753e-05 15 -11.265816217837443 0.41850992980370288 272.03562975408045 -1.0211794043857754 0.53388275726200496 821.72177050313564 -0.2378771601741442 0.71843175779530988 545.18705745723196 -0.15982686774232077 1.106888004823845 7.9756609499944302 183.78414165348545 -0.0045616937414302387 14.192085986505404 +11 29 HD Y 0 1.6712923294634854e-05 15 -2.0537291688703667 0.3904718027954473 470.04142090710843 -1.4088420396064665 0.34390870900816894 2100.6393234164352 -0.24182643259713307 0.86320990674661036 57.099498318827592 -1.5006982612949562 0.60164040789356443 85.351260004898833 -2.4627725732019665 0.47803751096867841 143.55651677465193 +11 30 HD YP 0 2.1627479726866194e-05 15 -0.55709125756601352 0.49351573892536571 472.0592734186514 -1.8686592768580437 0.51292384572696914 29.362357023942945 0.26384979993932201 0.68634936663123114 830.12677811507444 -0.26633074092871623 0.8964282303248734 115.47785169616209 -0.29123342192026752 1.1609392315400677 31.149811565709516 +11 31 HD YP2 0 1.4763254395181799e-05 15 0.16525609434752486 0.42834991241845338 1517.7025728979302 -0.28905889789901645 1.0187119821991537 13.382523412097987 0.39776676610106476 1.0773850900258579 55.449033680383494 38.429302900817028 -0.0079402667915545247 18.941044086432537 -0.54921776505004949 0.51354524831840442 148.44291478729042 +11 32 HD W 0 1.9082063076169841e-05 15 1.0429138475646156 0.78539131159042019 43.700010741302265 -3.3732785757815167 0.4254194391878387 7.2210765732014925 0.70029979022824551 0.37271289058906776 1177.2637353638572 -0.23490144641512417 0.50090316748031394 1486.7346153384926 -0.17352181724122531 0.75341476269011654 282.20959045504128 +11 33 HD V 0 4.0318674263481727e-05 15 -2.6045198276401895 0.53245554692413966 13.103458272386318 2.0161594570471468 0.70758383229197042 85.500928729426889 -0.02058434907925796 0.88356895658885715 5322.2377947616451 -0.86775439975529056 0.40423548800581827 407.34402156211092 -0.085240052565483643 1.2112133205041566 178.79576117302432 +# Histidine-Epsilon to X +12 12 HE HE 0 2.0776478933407021e-05 15 0.4520815582067495 0.74581995229154474 89.722094110797855 -2.3995035252009056 0.43876651518558263 35.236098430364258 0.87072663897912639 0.40885077414334081 589.10133024337654 0.15953779861005513 1.063408470414051 236.45503537664453 3.512571166018069 0.29390900291908417 122.22816521106265 +12 13 HE HH 0 1.8928496497533884e-05 15 -4.1511882026279494 0.31759392053687668 185.08600981577351 0.31732057275078451 1.0816564803703019 112.23062557481393 0.56526831712809245 0.67314326889324427 97.05773147455858 -0.33179741250022493 1.0235678709439482 17.423679296249077 -2.8920871966902397 0.39812402971223348 51.333963129749684 +12 14 HE I 0 4.3480901636102128e-05 15 -0.98279160753863659 0.40314076498432133 378.35401281706265 -2.9488470991002642 0.51925642858716137 43.203050220940071 -0.19806312922316435 1.2251829577072118 97.43461806308035 0.64311628622688366 0.74744184798952706 149.22825499057018 -0.54329513784432282 0.86772161907658674 37.257613663695189 +12 15 HE L 0 9.6266776904510684e-05 15 -2.7833173465089915 0.56747362240786103 12.092139618235425 2.445663122941224 0.73312398018848413 78.927663684825603 0.49646041935517987 1.0205040646645527 51.115174560878131 -0.89116428634889455 0.40335783921843871 604.02502482630325 2.7933175632181171 0.35064131545619642 2258.0238038985312 +12 16 HE K 0 1.9191385395336886e-05 15 0.4519334995777069 0.70536271830579844 201.68591928138375 -1.5086196098685354 0.39912390809623149 51.123724406253849 2.5029155758673838 0.33434445070094537 536.8165217745883 -0.28040789541015898 0.936007783986747 5.0017593795899877 1.028284275320918 0.31997162485079139 3637.5984451341187 +12 17 HE KN 0 5.866665413750416e-06 15 0.8743212059975678 0.72740443155214229 82.207775282282469 -1.7226892597393524 0.47614874598933871 7.9630308726333459 66.868299545741877 0.2390117194384006 218.32798424796491 -0.23662754483571208 1.2024853177318082 28.147066114959095 2.6061554633779536 0.34942930792040294 585.75177016301393 +12 18 HE KA 0 0 15 0.20063126868117792 1.2163074134648817 30.369288301647529 0.65070889872860938 0.81189160731688703 21.970107298974039 -7.6863632927984771 -0.17464744734042914 3.1235143297495087 87.13030053031099 0.20676021538640446 122.30332692329874 0.28534526633699814 0.54000309612232555 200.53977960263816 +12 19 HE KM 0 6.5296759257768873e-05 15 -1.0860924981952382 0.50252023461663953 15.46847205985919 -0.38475941659545065 0.55480918579126948 1191.5430977496187 -4.1712283136601194 0.38983032201518364 160.1686756676298 -0.13889567661697719 1.2561656996550463 47.215834888771752 -0.25127280294329379 0.9517028319087889 56.132745500578658 +12 20 HE M 0 1.5634960211803942e-05 15 0.59320307806989347 0.74687498450285539 113.90018632445444 -2.1784453143301277 0.51159546411607715 73.087842805113439 18.235411711577676 0.29108569223179176 550.83772043345959 0.19483918308200493 1.0562669811571153 318.39255194924363 2.980999720935249 0.35333941135401492 486.97114585687336 +12 21 HE F 0 2.2636775506044657e-05 15 -2.2279641039405687 0.51271739842012776 41.626744870181973 0.25481634788685137 1.0825331041226709 50.806597263447074 0.60735940708575709 0.79117896748798566 153.33249670306111 0.21935792236216428 0.86722093418818047 329.12416881296377 1.1776899953851769 0.39253557374773823 370.16737405598019 +12 22 HE P 0 4.3982208662990403e-05 15 -2.5101298267282619 0.48563159842153331 22.172548556618633 0.48775464805753804 0.63827205074144033 243.59651680327036 0.29974890559222184 1.0402366270654944 117.78142621992447 -0.66510335439565615 0.82492911305717065 8.2177817860340863 1.5100331429300391 0.7228475162159288 140.47954339758462 +12 23 HE S 0 5.8214125253047916e-06 15 -0.8934824449003187 0.45503567448779686 570.44559768155659 -0.89362360729200319 0.51437296148385248 258.42682653575173 0.68377739857165742 0.69053273981898644 253.42959337148477 -0.18610505629816881 0.85686727887655934 231.00479479097862 0.14414928931589749 0.98810457752720837 53.423937425420043 +12 24 HE SP 0 5.1864199033653887e-05 15 2.2366003353365427 0.45986156458574734 142.83067702331678 0.7828005855050485 0.7189266894779035 135.69884810807199 0.28211590763169775 0.93241193289882651 40.831890677653092 -2.4327916407288956 0.51328877301962494 227.93863733195431 0.12742294742117238 1.2729266432016304 302.18115353696624 +12 25 HE SP2 0 0.00015337390078036886 15 4.9808354824837382 0.43087208274059441 761.59300139640618 1.4902626326663755 0.63132787130407009 70.352393349607567 0.34345230008054395 0.85269129730807935 115.1161392942271 0.7153761670996136 0.58603919704674035 662.36591560808154 16.435394351533866 0.37898766435049214 365.79380120519966 +12 26 HE T 0 1.4439336710967954e-05 15 -0.59905783958716186 0.40529752280815201 1353.8233208327065 -0.97018210226305535 0.46033490451916953 298.39017812390131 0.61699909973747491 0.71388146908545302 137.6912570136061 0.30790363252768177 1.0517562893497927 49.938024483622129 -1.2797449063738611 0.5459590293107518 119.13446432842623 +12 27 HE TP 0 4.0677639306849528e-05 15 1.7630576247946195 0.41524790244628335 497.13204963808784 0.29473479916000866 0.68673586850573398 162.08584032186064 -1.1046994863559916 0.49022661016525204 633.89625265097004 -0.67865753519633754 0.5619380293313736 594.81146406394839 -0.093067669703063002 0.82302354389753485 372.75710916967375 +12 28 HE TP2 0 0.000149720661076138 15 13.632936796947845 0.37940317755932512 75.491583625455718 -11.049971659361642 0.71829338982513746 115.2476089955605 0.14698303727862541 0.93753704650730862 235.33480390719174 11.170213055210123 0.71361742917134074 104.97524251465146 -7.4375587192370816 0.46506460231671032 396.80236078248646 +12 29 HE Y 0 1.8892348340147388e-05 15 -2.5548691532931027 0.4856823381330343 84.790686054279718 -1.1150847364144034 0.35337838547490463 957.95592572601504 0.33628293410996751 0.9749992575765758 12.478673191713138 -0.58950364000432343 0.62771702449338718 148.72769490506076 0.15649591470647303 0.80905554087324261 291.01661173390926 +12 30 HE YP 0 3.9640165283469223e-05 15 -164.87714511554299 0.2463505787653951 532.53277807388042 -0.18509957346479625 1.1511328454913283 8.47827624483139 -1.1454854151153646 0.60653632857980377 63.630294177592894 -2.1939719960424062 0.48760252413725985 95.938700499282717 -0.51635664847338458 0.84551954688288122 50.626974434394945 +12 31 HE YP2 0 2.8127226260343056e-05 15 9.9835217676982264 0.30397530005617146 112.14861533285483 -0.58289334478363497 0.53528733017596319 530.55182841663657 0.34385714984921328 1.0223038033543637 6.7781574791811856 0.28121216726148157 0.79217046543804182 430.78126297180921 4.7417747015442542 0.31878493232975469 946.27289270029985 +12 32 HE W 0 2.0311170007109789e-05 15 -1.4706722725691639 0.474450326217839 185.15824039221903 -1.0284114918681713 0.34439418035982672 1108.974060837272 -2.0605207758883357 0.5747193080982379 56.869545289158545 -0.22288852261200759 0.97456169323625863 243.24238414855779 -0.17466307863539809 1.2836825445899174 25.96593915177532 +12 33 HE V 0 4.3982208662990403e-05 15 -2.5101298267282619 0.48563159842153331 22.172548556618633 0.48775464805753804 0.63827205074144033 243.59651680327036 0.29974890559222184 1.0402366270654944 117.78142621992447 -0.66510335439565615 0.82492911305717065 8.2177817860340863 1.5100331429300391 0.7228475162159288 140.47954339758462 +# Histidine protonated to X +13 13 HH HH 0 2.2366985048043024e-05 15 3.0946251120484258 0.49634102224945448 177.85100537635381 0.85387141596895433 0.83050624362487624 7.327288913983323 2.3921226928332353 0.62724257047658238 97.366164632468113 -0.37446715661457403 0.90326987749889531 97.385930080770095 0.93874719757718283 0.4229462475520096 447.3969146598277 +13 14 HH I 0 4.0350115553598392e-05 15 4.7154342268266394 0.70730726938995048 43.262554149825277 -6.2924816926536948 0.77398765349170895 14.978163323613858 -2.7929904507124634 0.3967289776829076 117.97816748221145 3.6143445271649912 0.89555129120296617 26.06062945970324 -0.15450245364467441 0.63770908068746457 1236.0009112212654 +13 15 HH L 0 9.7968421026873936e-05 15 -2.8362542024596196 0.44467038525738206 112.41047058837496 1.0230142925736305 0.73068509228179268 206.95538313060027 0.57813276335358332 0.96264296788162074 28.570490170037946 -1.7583113319085122 0.39868762539796199 795.4123333526536 -0.3502114264506363 0.9015161595840322 179.79261028014787 +13 16 HH K 0 1.889390787817936e-05 15 3.5041130810178145 0.30514639484891687 4.3197332636597157 0.12064839826463741 1.2314924788939472 136.41188505616066 60.045252744990812 0.20097739842747481 69.133988623473272 -0.48175982017481073 0.84234442723407477 77.640884520907292 0.22371789222002031 0.68345766503088445 501.64905711975473 +13 17 HH KN 0 1.6883606773772795e-05 15 -2.1879876952634492 0.32306833483642911 19.314907523810067 -0.15977532692359703 1.1870464853323472 70.88805168535356 0.4292027995519167 0.69229330523831756 165.33743371029848 -0.32508679035075888 0.84701501362377318 89.071790552824226 25.027969103439254 0.25859032745102845 157.38601949544429 +13 18 HH KA 0 1.4502394060665693e-05 15 -0.66749621925192237 0.80653850902368762 14.218621590946878 -0.81050649253628504 0.62306053514313708 215.3191865278871 -0.18420080430317479 1.2699908550998726 24.549715969133818 -2.2162250975903559 0.40373132079222013 75.877420826810507 2.247701059598977 0.32144627844705015 1130.2342418274372 +13 19 HH KM 0 3.7768550725561714e-05 15 880.16445195675931 2.8387050154026715e-05 27.713957911554207 5.157369902493703 0.47997015425156203 55.764104704066504 1.1959229049571025 0.68098454651976015 139.32421935231514 0.39739614444982174 0.81733723167714778 111.04713843225497 0.32567012832105668 1.0401428090259295 17.695461796213994 +13 20 HH M 0 2.6428867541685752e-05 15 -5.9834465886762311 0.810856401156271 20.961460164994936 3.8081293723249399 0.92251547412620438 38.30173838876653 4.6477024285543669 0.70433053974056448 65.651764586563317 1.6037863752382855 0.82688227996726837 106.49798495111992 -3.2041080608181103 0.39175775748688951 71.704002466691648 +13 21 HH F 0 1.9205504957792397e-05 15 -9.3737594664844632 0.31694054668727528 134.32089896250386 -2.311891548762055 0.61619821129865415 5.18207862632973 2.2597365738297159 0.70223687262351653 38.51132995661051 -1.2124158375465102 0.43338244685277078 211.43649069711168 0.62734309964917379 1.013060135444247 18.570151113308327 +13 22 HH P 0 3.7860976343048679e-05 15 -1.8650511800773948 0.44971637160280575 95.766711748052501 0.76644156476933611 0.69508197508337322 215.9153873730362 0.6602534965720952 0.90919374619462046 64.79365300986484 -1.6499797715364206 0.38387968389411664 319.11804447455125 -0.99535709037693354 0.87537490732991075 81.784386749876077 +13 23 HH S 0 8.3490786237770963e-06 15 4.6339763491503385 0.28282481342549265 920.00491273564637 2.6797103239365381 0.77910082471505415 41.78280388731465 -0.18304526768182097 0.97881938932560131 6.7547884864796925 -1.4425719883912216 0.43129046360270468 202.88754829956221 -2.8081563155443083 0.79226416840728153 57.922132162145985 +13 24 HH SP 0 5.3443430878785528e-05 15 -4.2737665026060885 0.50801618509169577 37.099209432650696 2.5922040967837994 0.61675823709179778 188.20113762302606 -1.8048913459929812 0.48245185089267617 3.1309962091821211 2.2664443076789214 0.40345392739358632 379.15653117898921 0.22997580924927463 0.70279635573877919 771.87450498931639 +13 25 HH SP2 0 0.00017362042673211775 15 -304.62963813693688 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0.29406218189120786 12.881458889198592 31.877148913461465 0.29778819574968818 72.857613881769353 -0.21209489163204323 0.64221658550173788 441.27949754738228 0.25958682667612676 1.125463479398588 65.241251084100284 0.19555552926692293 0.90685564053513135 86.015217775618353 +16 20 K M 0 2.4475652254979721e-05 15 -1.4093363294999619 0.42117605740337766 23.317297974324383 -0.21173964889214769 0.88750255788616095 288.33054940342959 0.19406631692434545 1.2105504430039393 42.02976846103261 0.37687372774206018 0.71601880785682337 206.08775125033691 12.580735921020405 0.29615366116181668 158.67550620878012 +16 21 K F 0 2.9120482530472141e-05 15 -2.3813100177525706 0.41053324612048359 396.23360010409772 -0.17393102139937658 1.1746733443793111 56.118846858604456 -1.3242458590442758 0.7376965409976658 31.078326896590557 -1.6734303436155948 0.37169203711186255 906.78457387828382 1.3854515372052689 0.75911751486463441 79.900164071509053 +16 22 K P 0 0.000103339417141964 15 -936191.29287528538 -8.1564382838454003e-06 97.540145535779899 -0.14088886316708196 1.1273665607609495 261.82923825534414 -0.40917752140505975 0.85193753294620589 114.00482144297771 -1.7757645774145689 0.50092550845626393 94.759594930949959 0.47112563317827055 0.70754086324217702 449.92830582034082 +16 23 K S 0 1.0817135705281835e-05 15 -0.74556045931565929 0.47221218991257263 288.4851959761092 0.065824020769098879 1.2992308850640402 114.51489445323276 0.48228345959309832 0.69475422453821878 165.73946538089609 0.28872160217093429 1.0044192874329967 35.618999237545459 0.30992368179416629 0.62347512964147267 446.70383965219474 +16 24 K SP 0 5.0506787253574546e-05 15 -3.8943396812849653 0.4397939443459441 73.785862379705378 -1.4966803561098772 0.56963454985850204 156.68821840403095 -0.28824615673451637 1.2501602753603118 43.30245869351711 -0.74883557691320779 0.73380744983096102 119.99672911984879 -0.76698682050802547 0.89024429242464376 15.244425087444109 +16 25 K SP2 0 5.4969065866654397e-05 15 -4.4029748490885945 0.52229896223921823 267.45172052279787 -5.1955489472591374 0.42131496388900358 114.36810946284605 -0.69137804470107678 0.96225903038797489 8.2060647860170377 -1.6748720486516739 0.70517269644104219 105.62724770346422 -4.3911373406768188 0.58281193710072365 340.63942916477583 +16 26 K T 0 1.1181481685525976e-05 15 0.56781707133059234 0.68052522653366665 171.39925653603274 11.613072592600625 0.26054991995840265 95.498049203887163 11.32898077824755 0.27493435629175289 380.98292907120185 -0.16105059684109893 1.1671267016453584 171.38817159738059 -0.45186651187242272 0.52030979981468861 284.72241819352479 +16 27 K TP 0 2.910154061030103e-05 15 7.3841568020199535 0.31461885831037234 327.45442530392239 -6.1969893566989693 0.08801531437414653 3.7001538221916319 -0.17815149274020156 1.2901080116964463 194.39463629168739 0.62388152046363965 0.65971301166668472 207.80962585164082 -0.24755403978430543 1.0529327228814267 91.084633783342525 +16 28 K TP2 0 3.9036477770796203e-05 15 1.3461162761490149 0.67937510905830689 570.6706090786646 -7.9650192947147289 0.41226601744728503 15.419693624432689 -0.74715304485996237 0.81105128685767935 6.2779595107620372 -1.6267600510058133 0.5784596020013113 137.36305766201272 6.506606007417 0.3424387164240007 557.63660290728319 +16 29 K Y 0 2.7866551289106813e-05 15 -1.9839979660014151 0.41301875353614037 329.71159718511234 -1.751453040150823 0.37667516787651367 637.91502026292426 0.31728024063564392 0.76418410536706938 108.51344251450625 -0.18970088351444617 1.1562826596592337 29.213921118162624 -0.81244048551648096 0.48155811837629497 69.60121605638804 +16 30 K YP 0 1.2007623909097999e-05 15 14.956857926991338 0.29526015124164207 385.14045255476736 -3.267985758763889 0.43483716511332776 82.057735511906316 -1.4249371912454909 0.66315698109461307 11.179664129912572 -0.71082595651542924 0.63287526949062689 365.91943154900468 -0.15656481522086768 1.2184572496109485 45.942707868503405 +16 31 K YP2 0 9.4890150595924655e-06 15 17.237645227051104 0.28291926218329772 286.19642960770545 -7.1216663558743853 0.40387021678214297 8.765331955859514 -0.11692336229920069 1.1330581182370423 36.799739410972286 2.5818705841618965 0.53099458136010358 130.66022969767121 0.32674738269711157 0.79565514146489091 529.12634699120224 +16 32 K W 0 2.7846912395917757e-05 15 -5.0546482907577381 0.36793636329288609 213.73917210217516 0.38239555689957333 1.0445204529799674 13.088384654901917 -0.1755936018342015 1.0355842221658975 105.71019262749951 -1.4239147597565776 0.46863252201758826 206.33882798431449 0.30829554477608662 0.81157929965906817 167.12648646468898 +16 33 K V 0 0.000103339417141964 15 -936191.29287528538 -8.1564382838454003e-06 97.540145535779899 -0.14088886316708196 1.1273665607609495 261.82923825534414 -0.40917752140505975 0.85193753294620589 114.00482144297771 -1.7757645774145689 0.50092550845626393 94.759594930949959 0.47112563317827055 0.70754086324217702 449.92830582034082 +# Lysine neutral to X +17 17 KN KN 0 2.4128717497055103e-05 15 25.751777889843797 0.26371074785159676 107.3199445235695 1.1124734819223281 0.3367803399994283 68330.526170084777 0.62060659097166448 0.72787771113393562 174.8649514864855 0.1384965825969848 1.0148739211591788 78.122250373839137 -1.304747091557187 0.47114057081261329 62.125974249699773 +17 18 KN KA 0 0 15 3.364947368422031 0.53742241367070109 101.89102061480773 6.6787634494992005 -0.061895703315477751 2.2447694273055627 -10.350823497103498 0.56476473526280013 29.290350466911882 64.353023366817254 0.22763666567462756 145.57634601518239 5.1337713940743601 0.64230469442059623 58.625306868722085 +17 19 KN KM 0 0 15 -6.4567937184482318 0.44904403191270098 172.18482720053751 6.4418237937573064 0.51332212328799887 10.863969489325239 415.01923160136261 0.010405467662147099 14.153900416516029 -25.737975471937613 0.34927947350087124 145.97312378414927 -43.385320335187991 -0.054229376000380608 3.7305238151271873 +17 20 KN M 0 0 15 324.68666781730457 0.11486784960618736 56.080217578015713 -0.20764117074538099 1.0956470262284355 16.25789542359971 0.25121782903544193 1.0432360567326224 233.70190362998849 -2.2729361128473933 0.47598750547869373 33.76537808765444 0.66055343985563497 0.75319366890748252 118.6916719920147 +17 21 KN F 0 2.7140351517823314e-05 15 -1.4061252285186374 0.41865050359982608 463.86709918240933 -0.25141381486815451 0.94069690312232379 210.99632603960552 -2.1503073078429269 0.54956388531950495 56.059771978494844 -1.2448112575954455 0.38045974635502222 1053.5099920249222 0.31006316090813452 0.77215257843075358 257.82682033519069 +17 22 KN P 0 4.7267509586501034e-05 15 -2.137230260897812 0.48408227953639754 70.29853711952363 0.55190618370662814 0.72323110136368485 183.67847823264751 -0.24858229936010154 1.114282441261619 37.655625054496888 8.7216135193717381 0.31832068284255954 217.84601764612833 -0.28719643755493723 0.85937067294778458 101.0990659989556 +17 23 KN S 0 1.161139135388069e-05 15 -1.1729874577903521 0.47521612329199053 397.37640578841786 0.28323816567459537 1.3036815942866076 80.875977401649578 0.15169167610295656 0.79421141050709421 98.500045135785996 0.51210406273366404 1.001949894326803 39.992187955097783 0.62917051841672733 0.67513975405632298 223.21368541824296 +17 24 KN SP 0 4.2749680601646168e-05 15 96.517069963748298 0.10199479425460764 34.736686077151653 -37.611009217932668 0.32560827730796027 63853.082176407072 -0.10990952822912378 1.2387704391754244 47.642402444710726 0.65626109720675962 0.63179213029027381 55.879876040662708 0.20639207985043093 0.85942907421951742 437.24428912974997 +17 25 KN SP2 0 5.2555271727216473e-05 15 3.6531894220042376 0.57390104812549469 88.610159268293586 0.64626709460866383 0.86034343795682955 49.906322884502991 -0.17441545857493765 1.2102866032923238 159.41134429567987 -1.4741487988860444 0.57815835309100438 271.60692941164478 65.064319517968897 0.10469286304624216 16.04753031466381 +17 26 KN T 0 0 15 -2.8969550894224363 0.46641279717756484 43.063417121498432 -5.8068945290735545 0.3163712829693357 323.90731738945652 160.36162185820143 0.16243878792857222 66.940401629713634 -0.51708828103412985 0.82643383922131597 89.893136853564201 1.5409702719921725 0.14076419082676578 3.0533031895080742 +17 27 KN TP 0 5.8204854170660134e-05 15 -0.43503245134696261 0.53222695951618015 363.35881383260505 0.2937914607824138 0.77573218817775058 378.74130458551156 -0.24809312535042513 1.2847956161577281 75.770000999908717 -0.45632614499858071 0.7644617863506713 57.33201842586265 -0.1557181458158913 1.0465134180446833 100.0938583427984 +17 28 KN TP2 0 3.0218531687505764e-05 15 33.647639607176188 0.27986879462793141 123.03368846776091 -1.5394766907288795 0.54679461802483742 214.43455250669385 0.26183466588415238 0.84662621981957242 107.66621632123415 10.828490235720867 0.39672857065056222 27.438454329364859 -0.11046254125628083 1.1036969679885364 125.35381036304133 +17 29 KN Y 0 2.6049288391501354e-05 15 -3.3263394051025541 0.39327595257260767 193.87701627657185 -0.4970390020795476 0.50400373247441366 299.53829371493549 -0.20594791017684341 1.1346941967329831 20.355133436425596 0.32866735767455463 0.78692973415217404 238.06966702540882 -1.6893498375338769 0.56010321083379477 71.367927539774598 +17 30 KN YP 0 3.9149772640034228e-05 15 -1.3920001140912857 0.44542408880055628 83.622726433370175 -0.21532222351685618 0.6492590401768854 492.23623002663214 0.26724080155325841 1.058363168494423 69.432756222016252 -95.782746655906465 0.25142319568519284 581.98192214985818 0.14845958197319692 0.78031699475007066 487.2015191937877 +17 31 KN YP2 0 1.3293241599515485e-05 15 4.6819299394463707 0.37068569697195225 88.082677868770134 -0.57766959152120989 0.68430504891972233 157.93655528333682 1.1055656375857326 0.62854632838741431 6.5864310452747246 -0.79268958995249761 0.83615883780937228 68.837759399272485 25.026383433889073 0.26190219187786057 139.32899602903035 +17 32 KN W 0 2.6078902590549176e-05 15 -1.4898485459702784 0.44962150654707916 133.68006914649678 -0.96574923228119658 0.35617891742041297 1934.6335946029087 0.47244404547069963 0.81061665847155584 32.505361763016204 -2.0497739520580645 0.38852053003600667 516.23170083005368 -1.175771833955495 0.6097388063513286 45.110192499633499 +17 33 KN V 0 4.7267509586501034e-05 15 -2.137230260897812 0.48408227953639754 70.29853711952363 0.55190618370662814 0.72323110136368485 183.67847823264751 -0.24858229936010154 1.114282441261619 37.655625054496888 8.7216135193717381 0.31832068284255954 217.84601764612833 -0.28719643755493723 0.85937067294778458 101.0990659989556 +# Lysine N-acetylated to X +18 18 KA KA 0 2.474381098525643e-06 15 -4.1818678134933682 0.37843588326881272 20.670973121958806 45.769204246148092 0.12437006927613599 39.594649461075853 0.35299629739290461 1.0305655995308189 23.589198741856347 -0.50663144336977395 0.66171242494968008 314.10566558557315 -0.53610940652971806 0.74578813394223065 136.35660682588164 +18 19 KA KM 0 3.4784618557078927e-05 15 345865.0312469285 -1.1149391341246624 4.7436902445139051 -0.13535646485106986 0.90516600146153292 308.71680662184849 -0.083884653471109905 1.1971296937386877 119.3585404126228 -0.28924014987569169 0.91066325511231405 14.316737518120309 0.11248718362014419 0.54205652748887356 1102.5420655261096 +18 20 KA M 0 7.7457338070371997e-06 15 -1.6452608839156708 0.43895852718495576 123.18594471885054 0.27936675936089472 0.93836372687888536 51.413831344814639 0.075996549979509789 1.2945128552589966 36.68146583127541 -1.6967677069108571 0.51618605247590577 29.623221561144728 18.609952756256209 0.26285063269834746 176.4618955661457 +18 21 KA F 0 9.8166143872286014e-06 15 -0.38443411191532634 0.7608039514548306 89.428578406469683 -2.3768625996092525 0.36839917305275122 124.94692584705004 0.25078506886864521 1.0906702831394697 10.823236251964332 -2.4201860888470046 0.5036625378687426 30.663529393219399 17.803869423817325 0.25498535433902125 208.75851680315975 +18 22 KA P 0 8.9526194298297201e-06 15 -3.4389118098516205 0.46358658282515763 59.144291892372628 -1.1473820195199225 0.67300592833020234 119.80578975688645 0.26977280160776002 1.0888207307985758 10.516468249102084 51.724905167862914 0.22585832076325382 131.25317556464276 -0.30381971074388803 0.82682839081040826 198.58480662350624 +18 23 KA S 0 0 15 -1.153704948652988 0.4497746114671366 48.409990427226582 111.26240181583142 0.13887237491859106 78.916983343023674 0.34724409502780285 0.90045454204690623 83.805225862931778 0.28178597819040402 1.1900113821183278 27.108145627099702 0.1728442628721838 0.52934018196782229 357.89167610959919 +18 24 KA SP 0 1.1553475668966983e-05 15 96.891046235706582 0.1699829547812336 56.822222209146609 0.34809503682408982 0.53377658900265346 323.32584525242942 0.93058551136946188 0.47476131577208119 3.1618643032385241 -0.14702207262997111 0.88684293253025381 1069.5833945859106 -0.32083555858205981 0.80056822101222258 252.07622539792192 +18 25 KA SP2 0 0 15 455.88772832451519 0.033495755923945797 23.864826169349797 5.4244853622781131 0.48700560613270877 160.17099900297066 2.4001694977953112 0.6271927527937049 113.28548867840254 0.52235860326731842 0.79254081148311106 91.372392527405182 -0.25835160454777673 1.263400145213557 35.758021599542765 +18 26 KA T 0 3.6619684042360846e-06 15 0.53612471852274379 0.56837076141120801 187.386526002268 -1.7559319212816233 0.48203704563776989 37.834367313601518 0.18983686249672482 0.98085117399224231 312.85369803487526 39.084213750800835 0.21125141798792069 97.942980491748585 0.28317425986236955 1.0698068636717324 7.4392588685882028 +18 27 KA TP 0 8.112818808236169e-06 15 31.595474452694653 0.26180022311707712 140.26459691196683 0.82652882701240094 0.34113063085097345 4.2190607873203296 0.47009760997249206 0.92192754023709833 25.726193236740457 1.105500822141924 0.41173794039790229 200.94562570325445 0.20194400777246221 0.78765419249109303 317.39232975148025 +18 28 KA TP2 0 4.7869973615594463e-05 15 34.259270689357045 0.091970124508994985 7.646611384949602 -0.9512274754182265 0.60720309342801815 143.13477994788849 -0.16692838963212311 1.2253668137746621 14.737542359835455 -1.1268119107240742 0.52661138589901146 613.02512378432937 0.19523332253246242 0.91651884001486683 136.38588623515022 +18 29 KA Y 0 1.4699275862364111e-05 15 -2.1678538181133322 0.54843458197421124 32.001068520628429 -2.32484985969668 0.37049981582653585 528.14177640611365 -3.3232598696466384 0.42551823896801011 158.86937538913864 0.14752454752026856 1.3526667657028282 60.037621630100901 0.17421552362640549 0.95735912633690667 26.11799126777694 +18 30 KA YP 0 0 15 -1.1868731531903058 0.62997735703656399 31.565090182829042 -2.4606232314041363 0.44354456597776781 66.152275267884448 1130.4168051382755 0.030203211859507108 51.912808391171502 0.22749705430638067 1.1513839169608293 291.15217360388556 -0.13178572464801061 0.90212323442124476 631.38344164834587 +18 31 KA YP2 0 0 15 6887.5490067835171 -0.61183431762140184 6.6140473471740888 -0.19518879969390493 1.1981547262976264 163.47716550841469 0.16096103452212085 0.71754032068042095 463.67109050531349 0.26585824548449799 0.90761541907200238 47.695645339103741 0.099664025368722028 1.1822109069665327 629.52695014898711 +18 32 KA W 0 1.5768333799000087e-05 15 -2.0443418628102381 0.37018932874489574 624.4148780195568 -3.3766074974326377 0.42619676885056279 179.57811423066036 -2.5874355342171751 0.5429611802312988 25.290243500377127 -0.073984826691774502 0.99520193305268823 189.56009593320479 0.07410542023077292 1.2603237689469069 130.52735712875676 +18 33 KA V 0 8.9526194298297201e-06 15 -3.4389118098516205 0.46358658282515763 59.144291892372628 -1.1473820195199225 0.67300592833020234 119.80578975688645 0.26977280160776002 1.0888207307985758 10.516468249102084 51.724905167862914 0.22585832076325382 131.25317556464276 -0.30381971074388803 0.82682839081040826 198.58480662350624 +# Lysine N-trimethylated to X +19 19 KM KM 0 0.00021811896751782017 15 27.557081988737703 0.35497998830109601 88.09684462896449 -0.085466091162334945 0.91680582472572048 811.28301913144753 0.11572003869079381 1.0698942627886174 109.70796795360538 15.026162781692713 0.39627069948594623 19.077664281869026 -0.07708480509140242 1.3319885035930483 97.944759579761268 +19 20 KM M 0 7.5803749019134401e-05 15 -1.3515735385984615 0.41291315821603725 1271.6547863985613 -0.55558352014497103 0.8317093620142002 20.481798835957306 -0.094357290727001622 0.97315225437341746 178.82112312326606 -1.0730993907219868 0.57882915077954633 156.57281845747735 -2.3705057068407145 0.45783995272309475 480.3916217021079 +19 21 KM F 0 7.5651762582601393e-05 15 -5.9850440531445521 0.4042536159346275 192.70525362345407 -0.87915801686985851 0.54596990700930692 865.27649930474274 8.1233084414492733 0.98248844520214962 64.098282674048704 -0.13576684418729185 0.75070619802831939 669.66355457416796 -8.2137943590007083 0.98190077288421151 66.722405349267447 +19 22 KM P 0 9.3130192482415163e-05 15 -0.36623576254976736 0.88946737177537027 127.32943961812187 -0.97685293594319966 0.61959264921723467 101.64826298145729 -0.17378283506623221 1.187906967525995 86.04180563444767 14.544084876400619 0.32134881324160658 189.81611498932574 -0.56748301666346135 0.47915951803376666 383.00949897230572 +19 23 KM S 0 0 15 0.96466221176604539 0.47167399871567661 332.4797243906587 -19.674734308349525 0.75013316727937196 14.495485863350313 18.319840942523165 0.7222824412315012 18.191545742227458 156.64265930181048 0.18972675613606604 114.12833994390596 3.762260562224343 0.93388190648359948 25.325195656478993 +19 24 KM SP 0 0.00011081591079059219 15 -2.0379128450234565 0.40461996451933036 1043.2808839286608 -2.3958568674860294 0.57083468199161447 132.45094272106593 -0.68821326291415752 0.79380020444266219 27.28279391721312 -0.34442855221696056 1.1294998444215414 13.764612620983916 -3.8405699574616619 0.45239247287980539 311.05742088669655 +19 25 KM SP2 0 0 15 33.143280083285063 0.30836386095706531 482.5942142011782 0.71886140041064772 0.64628520855555016 381.77442848545689 -0.62703038337922878 0.9634952026325514 5.2140944347050349 39.208151853144756 0.28519204130364267 89.480197890910816 1.7895818994820221 0.51078660154269218 340.35169426780749 +19 26 KM T 0 5.6475239479802332e-05 15 -0.46900973508590338 0.59387090616873661 315.88398656108745 -0.071498718086360602 1.1225601636627713 10.771842265063231 -0.41229098564199529 0.84656000783527652 31.496084263549026 0.23161920829878033 0.75698311620032399 170.21007874661649 -0.4506777851555448 0.43792149549061615 909.34664961873216 +19 27 KM TP 0 8.6976187111844819e-05 15 -0.48242018507415507 1.1494792300337786 24.551473897056912 0.70902064269018894 0.50742570777287976 633.19503905180318 -3.2779256698305388 0.45386156528581773 25.30741040742852 -1.577679765306828 0.39895589280897004 814.94508293799925 -0.72752201468059374 0.8457866595715412 60.58019665400942 +19 28 KM TP2 0 0.00011343108035520767 15 -1.1784110160370285 0.687435650942956 62.753289731867184 -0.94848536594937993 0.72429711765758742 3.5878910458516504 4.1453286174648936 0.29793376184089465 7.1453440324242647 -0.47194806704189329 0.57296974244759558 1012.5852205833346 -0.41825556791163337 0.54302092313082795 2676.2994683440575 +19 29 KM Y 0 6.4423055990318111e-05 15 -5.609845833926876 0.4030110256191809 274.34016606147253 -1.7107686892897718 0.48774991884500513 81.703027423281668 -0.16525480437384954 1.3092529577112502 87.229257927902736 -0.48006121772549554 0.63110163100068672 11.413079515302044 -0.53153663759225322 0.54999390617352084 1360.1891003992544 +19 30 KM YP 0 1.0944909043259601e-05 15 -1.0101543995816917 0.58350466094833098 3.153622902652367 -0.57147566349851331 0.45229997361948504 695.37570758342065 47.85546324940357 0.28830066223779993 305.45646216934409 -4.0144211970267429 0.46157179831409839 22.394123360890767 0.38128671680756371 0.6983951166296275 345.85609121932146 +19 31 KM YP2 0 2.945085852185224e-05 15 -0.81380012940539592 0.56404279141375713 331.42110317399295 28.039158080342855 0.17453264613131947 34.789382607671833 -11.355506567041559 -0.47328832401753168 1.3321689681791018 0.7382472733798271 0.71434235018612813 276.95394655425548 0.2678305267094821 0.81756398834253885 286.50031650173696 +19 32 KM W 0 7.3025614397317297e-05 15 -10.209679644594953 0.39636647663538183 147.46785990227644 -0.24310127222029759 1.2504964381995787 17.879089699272971 -0.77730231079688383 0.60059005631670392 10.282619716637445 -2.651502352920911 0.53983933855618349 282.22958888454923 -0.20889174587913398 1.0081222910742389 315.67953262558541 +19 33 KM V 0 9.3130192482415163e-05 15 -0.36623576254976736 0.88946737177537027 127.32943961812187 -0.97685293594319966 0.61959264921723467 101.64826298145729 -0.17378283506623221 1.187906967525995 86.04180563444767 14.544084876400619 0.32134881324160658 189.81611498932574 -0.56748301666346135 0.47915951803376666 383.00949897230572 +# Methionine to X +20 20 M M 0 2.0491687322027805e-05 15 -3.9684888262191671 0.38163070767132112 16.099334079897734 100.25531918998111 0.081896852901693518 30.454872125672235 -0.11559092078065525 1.2643118227724242 75.230069492440393 1.1486807176274751 0.73970982648484529 77.16713355466284 0.15216030263547373 1.025018023883987 142.17336918434052 +20 21 M F 0 3.2549923563582927e-05 15 -2.4195697860538856 0.60263112227512738 16.19970575946979 -0.51194026294727446 0.54048991939966229 281.15853166442412 1.2692975260818022 0.36295764363652655 704.13708932084137 -0.13310733556652454 1.2881263643036458 124.18349507038809 1.8923571871253662 0.75964778543059797 63.783817529974606 +20 22 M P 0 2.4851276775853047e-05 15 197.13764221152192 0.091460681896702811 41.43308756493068 2.6900412430685665 0.71290691088034963 59.496775280774841 -3.7334205443262181 0.40480969066907069 4.1859465447725146 0.25000405952618726 0.88737456284077421 292.13889286501347 0.6193990333874394 0.99823183316398556 86.197116684276523 +20 23 M S 0 0 15 -4.9620788512668366 0.05127251443391715 5.5519926272434397 0.41574205213089177 0.89759222661226434 18.621783553235311 1.2014786903845287 0.6587604134739482 89.511508808898171 20.291241531566758 0.250829268127019 88.592651424158035 61.19610066862041 0.23205430410437239 371.76019242226249 +20 24 M SP 0 0 15 11.588447519571885 0.58435907106126683 76.727954348464465 3.7787587785456211 0.38593091616275177 201.10376889403884 983.64158322257538 0.11624601609236078 69.184433667525425 -0.15627895086723351 1.1640984480737353 13.962747370175249 -11.614792035521743 0.58692149312767394 89.749969063864725 +20 25 M SP2 0 5.1358589666441325e-05 15 18727.704562720846 -0.93025197778922353 3.7154155646690676 -0.08339666972751987 1.0604007690542889 580.48845352786668 0.53749086870228235 0.673066112744375 344.25791393820958 -0.1795664886907852 1.2217220361889629 211.52949233838913 -0.16049829445793734 0.84328594615849883 499.02941001892515 +20 26 M T 0 2.6224821122115162e-05 15 3.638330771327289 0.35814751213445262 352.29181630725958 -2.6738384656080245 0.47604393449053634 7.8144489584562615 -0.25671759529276977 1.2267469287389765 59.00486575867447 1.7754709033895373 0.69128286933979155 65.520510110145679 1.157438178992499 0.33777810458749191 1914.1029151370956 +20 27 M TP 0 2.9818718625119428e-05 15 -0.32066934333777175 0.53646744665779011 140.38939168880825 3156.8696769444205 -0.26179471190979037 14.607047831344479 0.23869080816463384 0.9836906395080719 153.67890437608497 0.18267480331419894 1.148632463958829 108.67849858584414 0.044397966069406811 0.7518747393620353 775.04046472665493 +20 28 M TP2 0 3.9590545948423099e-05 15 0.58814752354752087 0.64258541317141504 322.80945653572508 198.91549221590498 -0.012470612896041077 12.006489021722636 -0.12253993722196349 1.3407912889624636 167.35304262801631 0.35229054104501423 0.79147403345652789 62.361164866361847 -0.19660098871183171 0.77325492439669641 481.50323852971383 +20 29 M Y 0 2.7195204247540281e-05 15 -1.1123225758667568 0.41803342703229185 474.79899090263359 -0.32184850394845066 1.2402080268891431 39.836114173452373 0.22945829621261754 0.79908883790207008 340.36251201815622 -3.2616993124673699 0.52536688838948087 43.131529435268803 -0.29772294954994089 0.97950345084076973 148.01577243946613 +20 30 M YP 0 1.4888827932267763e-05 15 -1.8350900681454434 0.49933882093515602 35.98954942221868 0.26524079588494748 1.3285832220889178 114.74335804411838 -0.30910051224709889 0.8289644243716352 131.74496379586813 33.562177511493672 0.18240194854050445 46.442998367817658 0.17973589937120693 1.0585484317314457 222.3371931323793 +20 31 M YP2 0 0 15 0.28777373525768074 0.73675624588440269 708.53601971782143 2.3491117989918227 0.44168876092574511 61.492624820184687 267.01820946031773 0.057503642004473325 27.465861899491227 0.31566564731705926 0.97876215723181881 10.761575455663872 -0.4329066406889856 0.73517675935537252 291.0629659894206 +20 32 M W 0 2.8954128157913953e-05 15 0.53461576271875266 1.0098054159039773 48.309337777514379 2.124616169640317 0.34540460579041082 358.3344075384731 1.5391505192816026 0.79650187277683548 69.446631732599144 -2.3042563836796059 0.52141179041542218 8.4461710535790626 -0.15992522519676536 0.54674824892669671 668.6376115218917 +20 33 M V 0 2.4851276775853047e-05 15 197.13764221152192 0.091460681896702811 41.43308756493068 2.6900412430685665 0.71290691088034963 59.496775280774841 -3.7334205443262181 0.40480969066907069 4.1859465447725146 0.25000405952618726 0.88737456284077421 292.13889286501347 0.6193990333874394 0.99823183316398556 86.197116684276523 +# Phenylalanine to X +21 21 F F 0 2.3556926916016702e-05 15 -1.8052544494075307 0.46530497943344579 197.89994022755639 -1.7486423796323849 0.56847618213829454 24.552115387332204 4.0913430237820361 0.40398714328282476 128.2770068600212 0.5549269402394672 1.1241658296409724 37.856164622844616 1.2687547245510151 0.80747024084877383 64.638584418049305 +21 22 F P 0 4.3007995253643906e-05 15 -0.50297365445762021 0.39948362287758943 839.67457442074544 0.78669190750391305 0.7641629959923677 169.57909961457872 -2.5619844599363977 0.55570476521639123 75.782168198906177 -0.25015757794994475 0.92234637540680797 279.57632273127712 0.15006321273366346 1.0917717657980996 329.19019610446264 +21 23 F S 0 5.2331718909059776e-06 15 -1.4632940399482184 0.52926238106400159 130.52085879065996 -0.2313502466262389 0.87393334905941034 129.36963950463348 -0.15897298119671768 1.2346001854264683 81.527340574630045 0.41349991351594451 0.71905706884547615 278.03373132338777 1.2807068245144824 0.37189245101701029 1419.615017408722 +21 24 F SP 0 6.1227264611107347e-05 15 0.85143097085275532 0.73423908675600957 14.744526394947622 0.09401161686120621 1.1326330668178672 193.39531455459385 0.28070691682816423 0.73233044182303908 407.32292413878008 3.1083383613020734 0.46434702867461575 268.92172704060664 -0.22075230703216939 0.86959433792690644 124.62625474179298 +21 25 F SP2 0 0.00012139295689840867 15 5.2844771603886533 0.49734172956472777 8.726331056333624 -0.84579283294644314 0.85201931600532776 154.13985719973451 -1.8171772189918078 0.68314670358066831 83.258219454153078 3.8600731523148268 0.4815280147906143 302.55937023597471 31.351004039283815 0.3671580747621826 137.52478812891405 +21 26 F T 0 7.2166468745928545e-06 15 438.74065788640513 0.1594375900075326 174.43723594298223 2.1209327394410673 0.19753748513958674 2.3536060645665144 -0.49084886988062654 0.89578895136155812 78.785844316192296 -0.78518670528164036 0.39730721460599394 763.68278526397751 -3.0043910387820287 0.54269201008671586 52.212390044395207 +21 27 F TP 0 5.7971938822560272e-05 15 2.2505848834173658 0.45515135275083779 286.32569436954458 -0.11565631968562232 1.3092344638483049 44.60781897606384 -0.25296499432608988 0.94279667069923678 80.942431802413637 0.52275820418138286 0.84633397804594612 25.164205716416454 -0.3879348270508961 0.83434469147320867 129.17867901117793 +21 28 F TP2 0 4.7035085457060685e-05 15 107.45030218886852 0.17402639167052028 21.23080644976795 0.068074888999965638 1.2291802538720507 374.47839217631048 1.4089837531933025 0.60587933653842363 273.1221246008119 0.47524432921995885 0.91377417060611532 32.526371906738056 1.3844480574495688 0.7037149368596286 101.3739945812508 +21 29 F Y 0 1.996520022951594e-05 15 2.3311745519772651 0.40566880301207003 294.67629104542704 -0.19371158163440833 1.2880902136211423 107.11931252134966 0.49425357383222723 0.84341472029663922 143.92493315590346 -3.0848224448403871 0.47961455588172952 26.824454310524999 -0.22574063043806394 0.49717924217476378 916.46286294970457 +21 30 F YP 0 4.2984097632510272e-05 15 2.1811501212101478 0.42368734846863143 460.71696280480717 -0.37582747301421293 1.1400441120728364 19.902722492767634 -0.43029770201356415 0.83803430703617388 93.619821081653683 -1.9907980734463901 0.56162448833389178 64.058299718397933 -8.1945193324125452 0.3016586876641783 1667.9051971703425 +21 31 F YP2 0 3.0895821762784198e-05 15 8.7577309697521262 0.37595406933430658 175.87049144779766 7.1932609416421753 0.37128543117100299 38.939141560950105 -0.16975250181447768 1.0858228985120342 50.766485710408119 13.428395010187559 0.31286927677912585 358.57994890013862 -0.42442171268149265 0.78369491598965213 54.193155801042863 +21 32 F W 0 2.1439344243214574e-05 15 0.17660993268684358 1.2022027820773276 164.88900970948637 4.2675855367357975 0.39163072242286751 97.144420437639809 0.3287450113100811 0.88485331346347174 115.98067786283616 -3.5449301762225298 0.50649144085341424 19.668586878791494 -1.365120672475207 0.48244653527195158 413.94753245124423 +21 33 F V 0 4.3007995253643906e-05 15 -0.50297365445762021 0.39948362287758943 839.67457442074544 0.78669190750391305 0.7641629959923677 169.57909961457872 -2.5619844599363977 0.55570476521639123 75.782168198906177 -0.25015757794994475 0.92234637540680797 279.57632273127712 0.15006321273366346 1.0917717657980996 329.19019610446264 +# Proline to X +22 22 P P 0 3.879237596245069e-05 15 74.896152256939516 0.19890222673519675 69.564223398560728 -3.3992774681171434 0.40683331681061891 10.427972502012521 0.093465968712808489 1.3091351010583905 82.135747066417579 2.6865136023682736 0.68123106676902545 82.697399397413548 0.54860483246011793 0.99814670535966765 124.50612092720667 +22 23 P S 0 7.0634252147717751e-06 15 -2.6776416739280604 0.46262515655766334 95.84075104968629 -0.53226296922571692 0.8084397896900074 132.91885520581431 1201.6536160571034 2.2141617773725747e-06 43.272421409246697 -0.28589966494463487 1.1310815367257916 74.458657984505578 0.76318953682119473 0.63471628152972903 243.14676230173745 +22 24 P SP 0 8.747438213213401e-05 15 0.50234932043467584 0.50311471480041392 65.904435234136471 -0.14907912665757156 0.92315149058575918 16.015644449553946 0.61383455557006839 0.68021259481082441 298.31651985721163 12.224292129111896 0.29540320449784158 90.230531946578012 0.36757466814900286 0.36314325506761175 7978.0669676431662 +22 25 P SP2 0 0.00010704425851964195 15 0.27171642171350624 0.66930472764499938 904.16999811280778 78.761231062943679 0.026163831917795442 9.6170809111117581 -0.14182250216354139 0.77351121264335743 656.69567202078315 0.063005090578284406 0.98188833514890472 3283.0608537751837 0.28777798479082145 0.89550652960091948 236.58898777694719 +22 26 P T 0 2.862911352577851e-05 15 -14.549184050769517 0.58772993005181906 31.973852593196685 19.999839614963541 0.66179298108823803 27.280628630217109 17.098303930508596 0.26746956945897565 118.50043778013128 0.091444207527689503 1.2285604820652058 24.149551620374051 -9.464488357528019 0.74732908292107902 42.099021564156097 +22 27 P TP 0 7.1852100272272598e-05 15 -0.2635249751305665 0.81613570108250122 142.93841618675754 0.42602866781516163 0.65473820167617969 137.01593981720228 -0.20436544393984932 1.0447772015846548 46.382729075857767 -0.28900312946258089 0.42335824902891428 1054.0486269082869 19.139185016069156 0.21543215824241393 47.068519518098476 +22 28 P TP2 0 9.224925509369819e-05 15 -0.18047391014430353 0.7648025061470779 748.372408978615 27.563361281290437 0.28464879549358152 26.899131446589919 -0.24084046940709589 1.2487347099634685 11.076477368692181 0.5982356969892173 0.65103065903116797 455.84419008977954 0.296007878371494 0.8884909994585054 261.94473552312877 +22 29 P Y 0 3.9417042679671177e-05 15 -2.3773337862830695 0.52286947269583228 62.274042798435516 -0.13085780154047319 1.3209794957864378 92.490886664304782 0.42826375917974152 0.7673666675477766 218.22189003138078 -1.4340541381824552 0.38832601848618797 334.92736526815332 -0.11461048477995889 0.88577156615130037 485.93689598962771 +22 30 P YP 0 5.4058904066550826e-05 15 -0.8304135776224868 0.61005999315857795 128.70360835844062 -1.4427580815480621 0.51203946998469141 353.56536240530932 -0.10929337984579411 1.2162312951470664 8.9752122578343059 -0.82839264253914546 0.4550269811650946 985.24878661622449 -0.48976447067494244 0.8381907647972523 49.990676624334071 +22 31 P YP2 0 1.9836045930305384e-05 15 -0.29236877274470652 0.69839294486472236 252.71349724612566 248.2517577736366 -0.13284682587380542 11.180716694786605 -0.20065740592554734 0.88254605510988038 238.4518083832487 -0.14453151707664275 1.2084443577934403 13.621972056825854 3.96979874494511 0.30049374206348201 289.2904402512325 +22 32 P W 0 3.8657820457818715e-05 15 -2.5488814147600198 0.50626122241963001 53.32467882721015 -1.3093624386524942 0.66768722513771639 103.48922627786884 0.41152314105152288 0.74993217069810114 6.3803582513568697 -0.45039995430075497 0.95416450822819421 105.27581210041814 -0.14753742033154801 0.40111269889368156 812.20161040476216 +22 33 P V 0 2.1577762532539258e-05 15 1.2910776836359206 0.64512001029529809 167.89245917755255 -2.6263937070662493 0.46315558261652717 185.51720682898861 -0.67481988314474506 0.79665003443637228 24.177786300248965 -1.7828267439036263 0.39512202088272491 532.78496589247084 0.5656744182271275 0.92241211006211921 97.634877538327046 +# Serine to X +23 23 S S 0 1.8453615715806841e-06 15 33.099606944690734 0.23482691824310467 597.04241672338389 0.34356887787592211 0.91484751414449195 36.09142999104273 -1.2593043116750176 0.44023374160499756 191.4386566486456 0.84954495740132652 0.60442147443605809 137.41107876228827 0.7998454242920835 0.36552766965898659 1251.2149292642266 +23 24 S SP 0 2.1730062337375686e-05 15 -2.9291747494651608 0.32865678857804459 46.964365680899753 1.2550913784414612 0.47289344439469333 267.19303772090149 -0.22469575816226525 1.0939207554167447 12.052049768575516 0.27167901402903843 0.6920133106218882 605.12593412432454 -0.22884501516931449 0.80674251695647403 232.04456321870174 +23 25 S SP2 0 1.796355747230195e-05 15 4.3761449422377252 0.47483865377015044 308.6106313262336 0.91907630133117757 0.66747924320464347 111.15272203350541 -6.9166777681414278 -1.3539493391278989 0.6255685935613704 1.1575330152466041 0.55637851396073312 522.09200598558209 0.30773935245939377 0.8773421222169514 167.46974341184895 +23 26 S T 0 6.2394620108467672e-06 15 2.7806251004229785 0.27804932223894191 1626.6943116867269 -0.52079435665475149 0.90959714855347373 10.342887340836461 -1.5642232534806093 0.4687830719435862 208.40431497548164 0.89076108041694491 0.64126453284324214 211.58080014441776 0.54549385288588459 0.94372999380296119 55.169786241482178 +23 27 S TP 0 1.269916520597074e-05 15 0.20652627477673921 0.88138280686796067 114.0416733422927 -1.8139531919534799 0.35187739216360631 315.77281403071254 -0.95001099322371629 0.44686011870867243 943.05663952264706 0.40951173211020681 0.40610499292651653 4.4889042170517293 1.0780308397072689 0.30933625055476188 2120.3872651093857 +23 28 S TP2 0 1.2080266581707871e-05 15 1.1361855010343256 0.40131040881246288 784.9373720531338 4.0088248348654112 0.42560534211411166 64.459664295137159 -0.43123986544465498 1.0522264639973347 47.628565391312954 0.39729616589493033 1.0441528502860835 15.728819180919279 -3.9345422226135089 0.3746117759956118 109.8803081565915 +23 29 S Y 0 5.0749857258643788e-06 15 -1.5015948438506637 0.50184939938933326 116.53822636661907 -0.12130876845914035 1.2067522945106515 18.500050229326998 0.25670362021239229 0.73414161936459876 204.00401558197422 0.83485769290938838 0.36960560318309565 1961.5295125587916 0.15379920817351972 1.0524830735732342 121.64219919273862 +23 30 S YP 0 4.3888898693536473e-06 15 -0.90921897303557486 0.44122735468655089 252.72981245526631 -1.4215372136303284 0.49169407939265319 60.059536134814493 3.3777891473891173 0.28183164305739822 947.93037493394434 4.5023989465430336 -0.44874917522720265 1.5751961957691287 -0.36863890621649409 0.76251397909311391 86.623502114715578 +23 31 S YP2 0 0 15 68.15295261769073 0.18904448109180691 196.49889276903727 2.1710528779117539 0.34557641354722574 149.55465923025466 0.14437263595510197 1.0237750122742126 78.302496299943186 0.66482281105991869 0.52114457728443664 18.580700382360323 0.47011344151510631 0.48189394921528855 540.26775376711282 +23 32 S W 0 5.5460916153542037e-06 15 -1.3115635047038439 0.53374177993774163 13.037168739359325 0.78215411591170847 0.75532825109737933 109.82171188641435 1.2410154276530958 0.37541339135661894 675.87796546435197 -0.19070649359869274 0.48985684760164605 2124.2619682530503 0.092833793747052029 1.2618644183320125 26.29511788461275 +23 33 S V 0 7.0634252147717751e-06 15 -2.6776416739280604 0.46262515655766334 95.84075104968629 -0.53226296922571692 0.8084397896900074 132.91885520581431 1201.6536160571034 2.2141617773725747e-06 43.272421409246697 -0.28589966494463487 1.1310815367257916 74.458657984505578 0.76318953682119473 0.63471628152972903 243.14676230173745 +# Serine phosphorylated (HPO4-) to X +24 24 SP SP 0 0.0001110099842253978 15 3.4693096712606413 0.52473358579893115 146.87571475718661 -2.6171326231560372 0.48528286496160933 261.57308736632018 1.173380207333546 0.76921805671508936 125.99253596018444 -1.6601681514496789 0.38387396769611021 754.56252460920018 0.33059699640520956 0.98247478527799215 331.2883409405066 +24 25 SP SP2 0 0.00019113190395217528 15 9.3873876890303674 0.36926835774063149 85.442685687578035 3.1616990596477419 0.53337455607766304 696.26167115104136 1.5943081367804937 0.76563688158980703 133.20776032525765 0.3076060443368599 0.98390272799787848 171.49428483684767 2.4762455220280093 0.5794751334743492 259.85607772152417 +24 26 SP T 0 4.1780092730027524e-05 15 -2.1206273979702281 0.50545659353744765 61.138937266007936 1.430229408681875 0.57912194912403836 102.58384536930681 0.35306263457046683 0.71516876440635235 381.50106334981444 1.4339482929794769 0.50988564951712889 272.03176470119064 -0.19926306774939978 1.2031896194367946 21.292672847170927 +24 27 SP TP 0 9.0231248967326109e-05 15 2.2326891074410256 0.58304084380706522 119.73995161214022 0.8380160106731952 0.76286824543172405 206.1450302656429 0.44296306437624872 1.1933295287040913 41.865034872354357 0.92213138379402104 0.90273449087491209 25.464097392262808 -0.77320119100553375 0.54034192796675229 547.83150259801607 +24 28 SP TP2 0 0.000155068441823255 15 11.822742898315598 0.35770614190918759 176.90577707511522 4.2509816567325922 0.48568674334643985 309.26142701317167 4.3203008292266336 0.86210058228011843 63.576454959119481 2.8855914980231807 0.57847628675749529 265.37407236820673 -3.95298956667882 0.87180600502659689 90.056151782825083 +24 29 SP Y 0 6.2191556717144716e-05 15 -1.191787951348388 0.57186304128999998 335.58396421456968 0.16023534736597067 0.9591383498190329 241.55730940896834 0.10717002903823178 1.1776255086237855 88.849108846238224 0.82604423464337629 0.67349943805828794 47.516991796285247 2.478438071042802 0.45913789897284518 371.7344129767506 +24 30 SP YP 0 4.5894392639943811e-05 15 -4.5737753538243293 0.45956889258983058 38.987171576492713 -0.7133824806829665 0.61157889321242731 477.78163820243452 8.6594594554734101 0.31729795424172952 12.278735647704837 -0.28311694470266746 1.2286415141788809 60.892243709577656 0.12347370888111284 0.9417007689260174 872.00203383144026 +24 31 SP YP2 0 2.9362783295042704e-05 15 4.2010234720026611 0.40753032901672953 231.96881869296851 25.578788647532914 0.31383845179645914 235.58445026096143 1.912667255238421 0.66340880447970141 76.547833186670147 5.8399189973353192 0.4778896289609062 65.347162609723767 1.0047147710201962 0.88146866557571879 52.922507578082786 +24 32 SP W 0 5.9802902141963537e-05 15 0.17501143796710347 0.88750691580584629 282.14824817595303 2.4253586400464888 0.49263935233308825 26.234528319608685 -2.0255528615300755 0.54274116938292449 363.06792074715941 0.20879026252961297 1.1656391553458991 45.857626826531259 -1.5164699851872891 0.61870653711689383 114.23530419310153 +24 33 SP V 0 8.747438213213401e-05 15 0.50234932043467584 0.50311471480041392 65.904435234136471 -0.14907912665757156 0.92315149058575918 16.015644449553946 0.61383455557006839 0.68021259481082441 298.31651985721163 12.224292129111896 0.29540320449784158 90.230531946578012 0.36757466814900286 0.36314325506761175 7978.0669676431662 +# Serine phosphorylated (PO4--) to X +25 25 SP2 SP2 0 0.00080572293005040706 15 14.383607170526759 0.42027627253295952 363.67739468242928 8.4859518263508509 0.51121218620588771 185.77650667109594 2.0487635947489142 0.75728549962267078 210.29460000572325 -3.7385775699274344 0.45271723508812006 5.4366499551255192 0.60319183691248945 1.0153697815819267 125.17605316923961 +25 26 SP2 T 0 4.0595229850615639e-05 15 -1.6451959765632795 0.4309204677704786 496.35353146472193 5.3730532373725994 0.35797073320695377 18.6519870860689 -0.1692369411227776 1.0657164685107554 13.227589086096007 1.1442217225674738 0.52124222634489048 775.23697874179538 0.2446296621340231 0.91418854474224298 191.56862376108319 +25 27 SP2 TP 0 0.00014698014277173059 15 0.45179577303223933 0.7540342193324352 746.17168564378551 1.5328239881895369 0.57871428357298016 777.049029949589 10.21903800462948 0.30270456467680978 16.289583864697139 0.15675783642829527 1.0028004545367508 565.39567588440843 0.78161499787557609 0.80598611456005431 322.09065963059328 +25 28 SP2 TP2 0 0.00075022421759686259 15 7.7446766971981118 0.41915420913146956 434.45658479831371 -8.6450962345330691 0.63960604105337371 67.985114958088786 8.8951589932125277 0.43706252608743873 5.7731150079860427 -2.9267154907291011 0.86764512432494112 56.31403685455841 -0.41746957201394214 1.103330360463461 242.27305874553099 +25 29 SP2 Y 0 0.00010743445360592616 15 -0.21887066715396156 1.4055951583112676 374.86334222333386 1.6872792042378884 0.62363906748527853 125.3006892527757 -0.11517063896430271 0.82145619492186361 1054.3029711307825 32.381769181768604 0.35202081084010639 80.512891574973196 -0.34610970259270946 1.1549359660699512 28.779971840557604 +25 30 SP2 YP 0 0 15 2.8908265783827498 0.63289243444917076 70.38553077918796 -1.3983043032958333 0.50879703002480614 3.9326724506460145 72.463806218376163 0.25904678468574915 158.020561517445 1.2160231567590407 0.85060148928488699 39.435306219300621 35.988063539309707 0.27513683894309349 25.168473565652743 +25 31 SP2 YP2 0 0 15 0.66510047889151269 0.59418431341791345 844.26071387751097 -2.6789325828310062 0.71322397313897601 42.878865760081069 176.57683333648365 0.18869346281917726 41.950148976792732 19.771094333409273 0.094027180822830111 5.1871919303576979 -0.33896471997586364 1.279494088468597 41.491452727557558 +25 32 SP2 W 0 0.00021215092325958267 15 0.70924976846324628 0.78091413492317929 37.318870775515698 1.5881106609574334 0.67274328098628444 101.63927365120078 28.898931144406966 0.38822967981396489 113.03962648779 0.82619611486364375 0.54522698501417 1085.8006015470783 2.0927279059921702 0.59663402428918355 321.36704266941109 +25 33 SP2 V 0 0.00010704425851964195 15 0.27171642171350624 0.66930472764499938 904.16999811280778 78.761231062943679 0.026163831917795442 9.6170809111117581 -0.14182250216354139 0.77351121264335743 656.69567202078315 0.063005090578284406 0.98188833514890472 3283.0608537751837 0.28777798479082145 0.89550652960091948 236.58898777694719 +# Threonine to X +26 26 T T 0 1.2480466335035209e-05 15 -5.0108220753194956 0.47530303201783841 42.504640974643195 -0.64743840865580493 0.83330902949398922 77.249796645130928 -0.08442212288006648 1.166701614941914 433.94827486926118 -0.75585537662509195 0.75465921834581395 131.54488503051883 3.8919568345344167 0.33793988583196943 5.4723142290456117 +26 27 T TP 0 2.9365099298051848e-05 15 -0.21372784829692171 0.48686479328844612 353.10473598520247 -0.46392709785026126 0.786898300615541 63.311756265264719 -0.088053610958275005 1.1168948878757747 430.29180733567824 0.76431137941307847 0.76530860043799864 12.287896951685402 -0.38063033794671469 0.4050330412123147 554.44322778167634 +26 28 T TP2 0 2.8374100546634417e-05 15 -3.092166136969734 0.3957600952431794 445.899247853833 6.5656520522788799 0.37118637286102446 56.225531794765523 -0.21344738518412368 0.80289148972192381 594.67402663761379 1.5559718882244338 0.5643133940512558 94.34037114181406 0.43419336045408569 0.78931714531841846 98.175092621291029 +26 29 T Y 0 1.5444460478645398e-05 15 0.38092262267358595 0.74571609212753831 103.47996014096846 -0.20980587321137215 1.2662144943494436 162.05303935372493 0.22071314836811196 1.1842331662650822 18.667963886521679 -1.5019318117409879 0.49021549874535975 72.61814459600167 0.64370131816705956 0.46634835083770654 498.57760916622294 +26 30 T YP 0 0 15 -8.6487510747829344 0.83417497159756904 19.262267817351958 9.5403091066943606 0.83756713545766737 22.42838579338563 731.83024164251935 0.051039355205957204 53.712242063375705 -1.071048432236039 0.85198091896187733 70.169275419778899 -1.1034404606123653 0.47259295005836394 262.84256859296443 +26 31 T YP2 0 4.0152372501430032e-06 15 2.4424695744743272 0.37192590821889471 340.21857404153786 0.37354732738571478 0.79235518361422419 237.03702701034871 0.39114342263331542 0.9825685376998875 67.908712137978526 1.3054534966778366 0.41859723942027444 31.664251373528128 20.637185734313597 0.26531488355301897 334.45064238085291 +26 32 T W 0 1.4078890863349823e-05 15 -1.4781250070196281 0.49787534138051015 9.1815123958314118 0.17276007179737582 0.86787858639494464 405.63880779484828 0.8437713710507625 0.35747764429343742 783.92938690405265 0.13758509536145411 0.45265856651698955 925.90657195430322 0.89503116461495102 0.77362263522543773 118.33444451914919 +26 33 T V 0 2.862911352577851e-05 15 -14.549184050769517 0.58772993005181906 31.973852593196685 19.999839614963541 0.66179298108823803 27.280628630217109 17.098303930508596 0.26746956945897565 118.50043778013128 0.091444207527689503 1.2285604820652058 24.149551620374051 -9.464488357528019 0.74732908292107902 42.099021564156097 +# Threonine phosphorylated (HPO4-) to X +27 27 TP TP 0 5.0857485017519594e-05 15 1.1950603627773053 0.4337365010349471 1736.8574684373932 1.3538991196761656 0.58745404349894847 155.90334266367162 10.625499606939387 0.30291181372805448 164.35097028003389 1.0600750736732079 0.48709944410211542 779.4975554479106 1.2778118510240126 0.75033346023029535 11.013577887602256 +27 28 TP TP2 0 0.00013351681727977925 15 6.9116857748212643 0.44928092402000541 107.61440227503411 0.562510269587982 0.81387087425560278 153.79340222404443 0.3541254944953614 0.93768742428570295 5.5389098400808638 8.8461804985171515 0.36630136447212841 422.97853804865503 2.1646860263101173 0.58930151689292343 199.15753187457221 +27 29 TP Y 0 5.6557949687847542e-05 15 -1.3352509444709104 0.64862606855848104 61.76543567730306 1.9885597257817225 0.44620802490032818 547.06626729626896 1.3631288109963395 0.67420107331099133 124.25532543993634 -0.16309901939563515 1.1184515499159879 6.6465696356268111 0.36521615506250116 0.48212554760772663 2009.212862576034 +27 30 TP YP 0 3.3602908053138712e-05 15 1.8093753510020436 0.4599575077346274 203.00396833325598 0.82396482207122013 0.7019849115466219 9.74422131691197 0.46019195947997349 0.57171224843340296 541.71125387941174 -0.21721485173653168 0.84391311776538946 118.42423053968426 8.8671996492949265 0.34545187779775749 269.89917319728289 +27 31 TP YP2 0 2.8541718801711505e-05 15 15.225406760049907 0.31517311547887494 331.52858830882161 -0.29852541324008602 0.72669947673577717 288.14916839675567 0.37965813739987414 1.0066384997528608 53.325117801921365 142.76910285392546 -0.97435131081615922 1.4893740921075509 -0.84073812423928396 0.53087899863913568 408.83246252385209 +27 32 TP W 0 3.9583470458406428e-05 15 2.5029913418301044 0.46857220702031294 233.26005479766118 0.52893366798189101 1.0977960536396343 25.140614427819369 78.781583577255219 0.14347321089367898 46.963122221138541 -1.2938034418107263 0.51069495743098914 743.91981790325144 0.61085307089239338 0.78496547880563505 32.143792526562031 +27 33 TP V 0 7.1852100272272598e-05 15 -0.2635249751305665 0.81613570108250122 142.93841618675754 0.42602866781516163 0.65473820167617969 137.01593981720228 -0.20436544393984932 1.0447772015846548 46.382729075857767 -0.28900312946258089 0.42335824902891428 1054.0486269082869 19.139185016069156 0.21543215824241393 47.068519518098476 +# Threonine phosphorylated (PO4--) to X +28 28 TP2 TP2 0 0 15 -1.1271490132817257 0.65727656834077208 342.45758889214505 0.42310186343929573 1.0943688916803276 41.522949384297185 786.26444529185983 0.03347484001175572 19.408562727424592 0.6486496134252776 0.79667542784796674 330.81845825328844 -0.39901518037730965 0.87160381482442417 54.945559620823161 +28 29 TP2 Y 0 7.3569068483356206e-05 15 44.883976742013566 0.30976820737697647 60.672798327317764 0.30026602558731791 1.0747220855545705 18.616881577978134 1.5083547849387873 0.55468946903303051 595.37628833390147 0.213260007525963 0.88977774732877124 172.79494403859456 1.8862087299506785 0.63650507531448308 100.4188346909234 +28 30 TP2 YP 0 7.9755961225810154e-05 15 44.953287438803748 0.29384884702310476 43.192401889799001 0.849673966473662 0.87092186221707557 200.92255519382198 3.7759796643634247 0.58736439793096862 71.091985222209274 0.6672196083519184 1.0492056833125427 11.899394980023542 0.90254328935434891 0.7792438057597213 267.23042866774074 +28 31 TP2 YP2 0 0 15 -0.68223524956574177 0.79831814958161174 336.63676540711839 0.23177840938094552 1.2510995853404763 78.777807888683739 0.72510861908703195 0.86764970188462465 46.515349606571284 2208.784519707418 -0.27856434852461814 8.6375462684496966 2.9096336412292452 0.58655765773719892 152.53356972976064 +28 32 TP2 W 0 0.00018159489569696352 15 23.203039120004924 0.36825379410492032 111.90659056175983 0.53793713952595412 0.70019716384745179 179.48973856153711 1.6102134266155872 -0.014316437106844057 1.321802442210922 4.7711949243676584 0.49683696896721097 53.727398055449555 -3.359805313195146 0.49830732215035822 508.0645726958669 +28 33 TP2 V 0 9.224925509369819e-05 15 -0.18047391014430353 0.7648025061470779 748.372408978615 27.563361281290437 0.28464879549358152 26.899131446589919 -0.24084046940709589 1.2487347099634685 11.076477368692181 0.5982356969892173 0.65103065903116797 455.84419008977954 0.296007878371494 0.8884909994585054 261.94473552312877 +# Tyrosine to X +29 29 Y Y 0 1.8589416232183382e-05 15 -1.5695386559584794 0.49619419352849453 266.30911965589542 0.20774416325251685 0.8202477026761239 349.47492350835898 -2.1808876182073744 0.54987736574103352 41.495047133165322 -0.1109618248326204 1.0312888969154341 256.88339238020774 -4.035880769596778 0.31318436826013651 155.91371714093199 +29 30 Y YP 0 3.1043007879758506e-05 15 -0.10232063469576425 1.2083955501332257 97.106981982565301 -1.5512153869460836 0.56036210972157507 173.61539248412569 -1.0389412257890884 0.49841363913650222 377.16871147636016 -0.99982118156449717 0.6957310129627079 81.659170018681976 -0.2148162057367636 0.93058181581841326 34.899442778782024 +29 31 Y YP2 0 2.5648312630016126e-05 15 0.19259201225278019 1.2038138187679865 102.40818952254507 0.39562530394556267 0.55135826106068497 477.36536125926955 40.133766877506901 0.1506018556629401 24.470954641582821 0.3777267985928271 0.8586380503256954 187.20324458497049 0.32455823345640744 0.64817549238948124 305.95483302649819 +29 32 Y W 0 1.965829801335819e-05 15 0.20984858810906115 1.1390551425585758 218.92710541212165 -3.9171249833493995 0.4559836466126837 15.537463972100968 2.8001125118350023 0.40963337959301777 234.65572502506635 -0.4176573084426452 0.49375785324795063 928.50712124804716 0.42783583277784104 0.89780411289409245 117.71357521409629 +29 33 Y V 0 3.9417042679671177e-05 15 -2.3773337862830695 0.52286947269583228 62.274042798435516 -0.13085780154047319 1.3209794957864378 92.490886664304782 0.42826375917974152 0.7673666675477766 218.22189003138078 -1.4340541381824552 0.38832601848618797 334.92736526815332 -0.11461048477995889 0.88577156615130037 485.93689598962771 +# Tyrosine phosphorylated (HPO4-) to X +30 30 YP YP 0 4.0433664550383937e-05 15 0.32805138154473357 0.52550798762300832 1149.823287808563 -0.20260844290723626 0.82573307040288213 330.19714724849786 0.15313543604412683 1.2038512844552585 142.44438793000106 -0.53595868335812513 0.64094794863769955 149.3636868201464 -0.21128047757640309 1.0967224337017061 13.161801088436141 +30 31 YP YP2 0 2.9030204794603803e-05 15 2.3844113393161357 0.10362756801946149 2.1481932248560089 1.6169997124691573 0.51687829542843322 325.96626117741124 17.079728703027705 0.28970445680288825 52.957723046144174 1.7332196993746969 0.62286076324475725 74.539951621436572 -0.17968531065288559 1.128091778349287 187.72280802908682 +30 32 YP W 0 3.4681307195482311e-05 15 11.825953833285055 0.28050377753606909 44.800464596721291 -4.73604729209283 0.49881161899364457 13.024733070569537 2.2122405376929808 0.54717679077519821 6.5677173438662004 -0.35676626951736656 0.87157567058270136 232.40858256558212 -0.30310553849737121 0.95796242233423923 100.96369028031651 +30 33 YP V 0 5.4058904066550826e-05 15 -0.8304135776224868 0.61005999315857795 128.70360835844062 -1.4427580815480621 0.51203946998469141 353.56536240530932 -0.10929337984579411 1.2162312951470664 8.9752122578343059 -0.82839264253914546 0.4550269811650946 985.24878661622449 -0.48976447067494244 0.8381907647972523 49.990676624334071 +# Tyrosine phosphorylated (PO4--) to X +31 31 YP2 YP2 0 6.7601370435434331e-06 15 4.294274051273347 0.71977932952894963 42.685437692443848 7308.0169207479221 -0.74303150235518112 4.2347374015729695 -2.1543299176378148 0.75805961788793741 110.50008024679207 0.92170282660082448 1.0599094626586867 66.778806155325611 -0.36645476477884864 1.0681518604744213 294.68014213349625 +31 32 YP2 W 0 4.2509217106470601e-05 15 2.7624263276470233 0.45244864093622683 47.633525307162806 17.213113551463241 0.31857417801307425 99.37810978861441 -0.21707329245197529 1.1686971535212283 26.237496711892181 -0.5320666341167154 0.77405595553160667 20.550198613418143 0.093017562063451131 0.77542954973772493 612.76736440102104 +31 33 YP2 V 0 1.9836045930305384e-05 15 -0.29236877274470652 0.69839294486472236 252.71349724612566 248.2517577736366 -0.13284682587380542 11.180716694786605 -0.20065740592554734 0.88254605510988038 238.4518083832487 -0.14453151707664275 1.2084443577934403 13.621972056825854 3.96979874494511 0.30049374206348201 289.2904402512325 +# Tryptophane to X +32 32 W W 0 2.3327616264163424e-05 15 -0.33404626287432765 0.54538477546572717 2.9570894478251737 -3.0474103783531943 0.54008028548923592 29.65862549068115 3.3572322189932411 0.3988202323692609 151.43899238215982 -1.5105082797841518 0.48928626664869546 456.13010610354695 0.30836432809011505 0.92625197324714981 210.05714600716135 +32 33 W V 0 3.8657820457818715e-05 15 -2.5488814147600198 0.50626122241963001 53.32467882721015 -1.3093624386524942 0.66768722513771639 103.48922627786884 0.41152314105152288 0.74993217069810114 6.3803582513568697 -0.45039995430075497 0.95416450822819421 105.27581210041814 -0.14753742033154801 0.40111269889368156 812.20161040476216 +# Valine to X +33 33 V V 0 3.879237596245069e-05 15 74.896152256939516 0.19890222673519675 69.564223398560728 -3.3992774681171434 0.40683331681061891 10.427972502012521 0.093465968712808489 1.3091351010583905 82.135747066417579 2.6865136023682736 0.68123106676902545 82.697399397413548 0.54860483246011793 0.99814670535966765 124.50612092720667 From 1d012b2b5821ebdaf59716511e3523d906ab3034 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Thu, 3 Dec 2015 16:20:35 +0100 Subject: [PATCH 12/32] Create imcforcefield.pyx copy/paste of scorpionforcefield.pyx with Scorpion->Imc --- bindings/imcforcefield.pyx | 49 ++++++++++++++++++++++++++++++++++++++ 1 file changed, 49 insertions(+) create mode 100644 bindings/imcforcefield.pyx diff --git a/bindings/imcforcefield.pyx b/bindings/imcforcefield.pyx new file mode 100644 index 0000000..51fac16 --- /dev/null +++ b/bindings/imcforcefield.pyx @@ -0,0 +1,49 @@ +from cython.operator cimport dereference as deref +from libcpp.string cimport string + + +cdef extern from "imcforcefield.h" namespace "PTools": + cdef cppclass CppImcForceField "PTools::ImcForceField": + CppImcForceField(string&, double) + void AddLigand(CppAttractRigidbody&) + double Function(vector[double]&) + double getVdw() + double getCoulomb() + double nonbon8(CppAttractRigidbody& , CppAttractRigidbody& , CppAttractPairList & , int) + + +cdef class ImcForceField: + + cdef CppImcForceField* thisptr + + + def __cinit__(self, filename, cutoff): + cdef char* c_filename + cdef string * cppname + + c_filename = filename + cppname = new string(c_filename) + self.thisptr = new CppImcForceField(deref(cppname), cutoff) + del cppname + + def __dealloc__(self): + del self.thisptr + + def AddLigand(self, AttractRigidbody rig): + self.thisptr.AddLigand(deref( rig.thisptr)) + + def Function(self, vec): + cdef vector[double] v + for el in vec: + v.push_back(el) + + return self.thisptr.Function(v) + + def getVdw(self): + return self.thisptr.getVdw() + + def getCoulomb(self): + return self.thisptr.getCoulomb() + + def nonbon8(self, AttractRigidbody rec, AttractRigidbody lig, AttractPairList pl, verbose=False): + return self.thisptr.nonbon8(deref(rec.thisptr), deref(lig.thisptr), deref(pl.thisptr), verbose) From ea4fa9b4a81c5b6bb0f63a7a8fcaf09809eb2f3b Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Thu, 3 Dec 2015 16:21:34 +0100 Subject: [PATCH 13/32] Create imc_lbfgs.pyx copy/paste of scorpion_lbfgs.pyx with Scorpion->Imc --- bindings/imc_lbfgs.pyx | 43 ++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 43 insertions(+) create mode 100644 bindings/imc_lbfgs.pyx diff --git a/bindings/imc_lbfgs.pyx b/bindings/imc_lbfgs.pyx new file mode 100644 index 0000000..4e08a42 --- /dev/null +++ b/bindings/imc_lbfgs.pyx @@ -0,0 +1,43 @@ +from cython.operator cimport dereference as dereference +from libcpp.string cimport string + +cdef extern from "lbfgs_interface.h" namespace "PTools": + cdef cppclass CppImcLbfgs "PTools::Lbfgs": + CppImcLbfgs(CppImcForceField&) + void minimize(int) + vector[double] GetMinimizedVars() + vector[double] GetMinimizedVarsAtIter(int) + int GetNumberIter() + +cdef class ImcLbfgs: + + cdef CppImcLbfgs * thisptr + + def __cinit__(self, forcefield): + + ff = forcefield + cdef CppImcForceField * ffptr = ff.thisptr + self.thisptr = new CppImcLbfgs(deref(ffptr)) + + def __dealloc__(self): + del self.thisptr + + def minimize(self, int maxiter): + self.thisptr.minimize(maxiter) + + def GetMinimizedVars(self): + cdef vector[double] vars = self.thisptr.GetMinimizedVars() + out = [] + for i in xrange(vars.size()): + out.append(vars[i]) + return out + + def GetNumberIter(self): + return self.thisptr.GetNumberIter() + + def GetMinimizedVarsAtIter(self, int iter): + cdef vector[double] vars = self.thisptr.GetMinimizedVarsAtIter(iter) + out = [] + for i in xrange(vars.size()): + out.append(vars[i]) + return out From 5013cd0dce54eb892eaf22bb1f6caead0c6a6d46 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Thu, 3 Dec 2015 16:22:49 +0100 Subject: [PATCH 14/32] Update _ptools.pyx include imc files --- bindings/_ptools.pyx | 2 ++ 1 file changed, 2 insertions(+) diff --git a/bindings/_ptools.pyx b/bindings/_ptools.pyx index d9a86e0..8a2cf37 100644 --- a/bindings/_ptools.pyx +++ b/bindings/_ptools.pyx @@ -9,8 +9,10 @@ include "attractrigidbody.pyx" include "atomselection.pyx" include "attractforcefield.pyx" include "scorpionforcefield.pyx" +include "imcforcefield.pyx" include "lbfgs.pyx" include "scorpion_lbfgs.pyx" +include "imc_lbfgs.pyx" include "rmsd.pyx" include "version.pyx" include "coordsarray.pyx" From e25cfbd48dae24ad89ce176267fd32a29d5b390d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Thu, 3 Dec 2015 16:32:01 +0100 Subject: [PATCH 15/32] Update imcforcefield.cpp --- src/imcforcefield.cpp | 97 ++++++++++++++++++++++--------------------- 1 file changed, 49 insertions(+), 48 deletions(-) diff --git a/src/imcforcefield.cpp b/src/imcforcefield.cpp index 45b1ddf..b8ae4e4 100644 --- a/src/imcforcefield.cpp +++ b/src/imcforcefield.cpp @@ -75,13 +75,13 @@ void ImcForceField::InitParams(const std::string & paramsFileName ) std::string line; std::getline(aminon, line); - cout << line << endl; + //cout << line << endl; linenb++; if (line[0] == '#') { - cout << "skipping line " << linenb << endl; + // cout << "skipping line " << linenb << endl; continue; } @@ -90,13 +90,15 @@ void ImcForceField::InitParams(const std::string & paramsFileName ) Parameters p; std::string type1, type2; - dbl Bi,xi,Ci; + dbl Ai,Bi,xi,Ci; std::istringstream linestream(line); linestream >> p.id1 >> p.id2 >> type1 >> type2; - linestream >> p.Q >> p.A >> p.N; + linestream >> p.Q >> Ai >> p.N; + p.A = Ai/4.184/1e12; // from kJ.mol^-1.nm^12 to kcal.mol^-1.A^12 + p.id1--; p.id2--; //convert ids to C-style @@ -111,8 +113,8 @@ void ImcForceField::InitParams(const std::string & paramsFileName ) { linestream >> Bi >> xi >> Ci; // ! parameters are in kJ and nm units ! - p.B.push_back(Bi/4.184/1e12); // from kJ.mol^-1.nm^12 to kcal.mol^-1.A^12 - p.X.push_back(xi/10.0); // from nm to A + p.B.push_back(Bi/4.184); // from kJ.mol^-1 to kcal.mol^-1 + p.X.push_back(xi*10.0); // from nm to A p.C.push_back(Ci/100.0); // from nm^-2 to A^-2 // cout << Bi << " " << xi << " " << Ci << " " ; @@ -146,6 +148,7 @@ dbl ImcForceField::nonbon8_forces(AttractRigidbody& rec, AttractRigidbody& lig, Coord3D a, b; + //cout << pairlist.Size() << " pairs"<< endl; for (uint iter=0; iter Bij = m_parameters[rAtomCat][lAtomCat].B; // return Gaussian parameters - std::vector Xij = m_parameters[rAtomCat][lAtomCat].X; - std::vector Cij = m_parameters[rAtomCat][lAtomCat].C; + uint Qij = m_parameters[rAtomCat][lAtomCat].Q; // return charge product for pairtype + dbl Aij = m_parameters[rAtomCat][lAtomCat].A; // return 1/r^12 parameter + std::vector Bij = m_parameters[rAtomCat][lAtomCat].B; // return Gaussian parameters + std::vector Xij = m_parameters[rAtomCat][lAtomCat].X; + std::vector Cij = m_parameters[rAtomCat][lAtomCat].C; lig.unsafeGetCoords(jl,a); @@ -175,54 +178,52 @@ dbl ImcForceField::nonbon8_forces(AttractRigidbody& rec, AttractRigidbody& lig, dbl rr1 = 1.0/r1; dbl rr2 = rr1*rr1; // 1/r^2 dbl rr26 = rr2*rr2*rr2*rr2*rr2*rr2; // 1/r^12 - dbl repwall = Aij*rr26; // repulsive wall energy - dbl G[5]; // declare array of 5 Gaussian energies - dbl vlj=0.0; // declare and initialize the vdW energy for current pair - dbl fb=0.0; // declare and initialize the minus derivative of the energy - for ( uint i=0; i<=Bij.size(); i++) // loop over Gaussians - { - dbl gdist = r1-Xij[i]; - G[i] = Bij[i]*exp(-Cij[i]*(gdist*gdist)); // calculate energy of Gaussian i - vlj += G[i]; - fb += 2.0*Cij[i]*Cij[i]*gdist*G[i]; // -dG/dr=2BijCij(rij-Xij)G - } - - vlj += repwall; - sumLJ += vlj; - - fb += 12.0*repwall*rr1; + dbl repwall = Aij*rr26; // repulsive wall energy + dbl G[5]; // declare array of 5 Gaussian energies + dbl vlj=0.0; // declare and initialize the vdW energy for current pair + dbl fb=0.0; // declare and initialize the minus derivative of the energy + for ( uint i=0; i<=Bij.size(); i++) // loop over Gaussians + { + dbl gdist = r1-Xij[i]; + G[i] = Bij[i]*exp(-Cij[i]*(gdist*gdist)); // calculate energy of Gaussian i + vlj += G[i]; + fb += 2.0*Cij[i]*Cij[i]*gdist*G[i]; // -dG/dr=2BijCij(rij-Xij)G + } + + //cout << "id1:"<< rAtomCat <<", id2:"<< lAtomCat << ", d:" << r1 << ", repwall: " << repwall << ", vlj: "<< vlj << endl; + + vlj += repwall; + sumLJ += vlj; + + fb += 12.0*repwall*rr1; - dx = rr1*dx; // distance vector normalized to unity (dx/Norm(dx)) + dx = rr1*dx; // distance vector normalized to unity (dx/Norm(dx)) - Coord3D fdb = fb*dx ; + Coord3D fdb = fb*dx ; //assign force to the atoms: forcelig[jl] -= fdb ; forcerec[ir] += fdb ; - // electrostatic part - if (fabs(Qij) > 0.0) - { - dbl et = Qij*(332.053986/80.0)*rr1; - sumElectrostatic += et; - - Coord3D fdb = (332.053986/80.0)*rr2*dx; - forcelig[jl] -= fdb ; - forcerec[ir] += fdb ; - - - } - - m_vdw = sumLJ; - m_elec = sumElectrostatic; - - return sumLJ + sumElectrostatic; + // electrostatic part + if (fabs(Qij) > 0.0) + { + dbl et = Qij*(332.053986/80.0)*rr1; + sumElectrostatic += et; + Coord3D fdb = (332.053986/80.0)*rr2*dx; + forcelig[jl] -= fdb ; + forcerec[ir] += fdb ; } - + +} +m_vdw = sumLJ; +m_elec = sumElectrostatic; +cout << "Energy: " << sumLJ <<" kCal.mol^-1" endl; +return sumLJ + sumElectrostatic; + } - } //namespace PTools From d5f73c92e5de78dc56b755702bc189090917d9c5 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Thu, 3 Dec 2015 18:22:50 +0100 Subject: [PATCH 16/32] Delete imcforcefield.cpp --- src/imcforcefield.cpp | 229 ------------------------------------------ 1 file changed, 229 deletions(-) delete mode 100644 src/imcforcefield.cpp diff --git a/src/imcforcefield.cpp b/src/imcforcefield.cpp deleted file mode 100644 index b8ae4e4..0000000 --- a/src/imcforcefield.cpp +++ /dev/null @@ -1,229 +0,0 @@ -/**************************************************************************** - * Copyright (C) 2014 Adrien Saladin * - * adrien.saladin@gmail.com * - * * - * This program is free software: you can redistribute it and/or modify * - * it under the terms of the GNU General Public License as published by * - * the Free Software Foundation, either version 3 of the License, or * - * (at your option) any later version. * - * * - * This program is distributed in the hope that it will be useful, * - * but WITHOUT ANY WARRANTY; without even the implied warranty of * - * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * - * GNU General Public License for more details. * - * * - * You should have received a copy of the GNU General Public License * - * along with this program. If not, see . * - * * - ***************************************************************************/ -/* - * - * Implementation of IMC/US force field - * - * Naome A. 2013 - * - * Functional form: - * U(x) = A/x**12 + B1*exp(-C1*(x-x1)**2) + B2*exp(-C2*(x-x2)**2) + B3*exp(-C3*(x-x3)**2) + B4*exp(-C4*(x-x4)**2) + B5*exp(-C5*(x-x5)**2) + Q*138.935485/(80*x) - */ - -#include "imcforcefield.h" - -#include -#include -#include -#include - - - -using namespace std; - -namespace PTools -{ - - - - - -ImcForceField::ImcForceField(std::string paramsFileName, dbl cutoff) -{ - - InitParams(paramsFileName); - - m_rstk=0.0; //no restraint by default - m_cutoff = cutoff; - -} - - -void ImcForceField::InitParams(const std::string & paramsFileName ) -{ - - std::ifstream aminon(paramsFileName.c_str()); - if (!aminon) - { - //the file cannot be opened - std::string msg = "imcforcefield.cpp: Cannot Locate file forcefield parameters (imc.par)\n"; - std::cerr << msg ; - throw std::invalid_argument(msg); - } - - uint count = 0; - uint linenb = 0; - - while (!aminon.eof()) - { - - std::string line; - std::getline(aminon, line); - //cout << line << endl; - - linenb++; - - if (line[0] == '#') - { - // cout << "skipping line " << linenb << endl; - continue; - } - - - count ++; - - Parameters p; - std::string type1, type2; - dbl Ai,Bi,xi,Ci; - - std::istringstream linestream(line); - - linestream >> p.id1 >> p.id2 >> type1 >> type2; - linestream >> p.Q >> Ai >> p.N; - - p.A = Ai/4.184/1e12; // from kJ.mol^-1.nm^12 to kcal.mol^-1.A^12 - - p.id1--; - p.id2--; //convert ids to C-style - -// cout <<"at line " << linenb << " id1, id2: " << p.id1 <<" "<< p.id2 << endl; - - assert(p.id1 < 34); - assert(p.id2 < 34); - -// cout << "**id: " << p.id1 << " " << p.id2 << ";Q: " << p.Q << "; A="<< p.A << "; N=" << p.N << " "; - - while(!linestream.eof()) - { - - linestream >> Bi >> xi >> Ci; // ! parameters are in kJ and nm units ! - p.B.push_back(Bi/4.184); // from kJ.mol^-1 to kcal.mol^-1 - p.X.push_back(xi*10.0); // from nm to A - p.C.push_back(Ci/100.0); // from nm^-2 to A^-2 - -// cout << Bi << " " << xi << " " << Ci << " " ; - } - -// cout << endl; - - - this->m_parameters[p.id1][p.id2] = p; - this->m_parameters[p.id2][p.id1] = p; //this is a symetric array - - - } - -} - - -dbl ImcForceField::nonbon8_forces(AttractRigidbody& rec, AttractRigidbody& lig, AttractPairList & pairlist, std::vector& forcerec, std::vector& forcelig, bool print) -{ - - assert(forcerec.size() == rec.Size()); - assert(forcelig.size() == lig.Size()); - - dbl sumLJ=0.0 ; // initialize total vdW energy - dbl sumElectrostatic=0.0; // initialize total electrostatic energy - - - //synchronize coordinates for using unsafeGetCoords - rec.syncCoords(); - lig.syncCoords(); - - Coord3D a, b; - - //cout << pairlist.Size() << " pairs"<< endl; - for (uint iter=0; iter Bij = m_parameters[rAtomCat][lAtomCat].B; // return Gaussian parameters - std::vector Xij = m_parameters[rAtomCat][lAtomCat].X; - std::vector Cij = m_parameters[rAtomCat][lAtomCat].C; - - - lig.unsafeGetCoords(jl,a); - rec.unsafeGetCoords(ir,b); - - Coord3D dx = a-b ; // distance vector - dbl r2 = Norm2(dx); // square of the norm of dx - dbl r1 = Norm(dx); // norm of dx - - if (r2 < 0.001 ) r2=0.001; - - // vdW part - dbl rr1 = 1.0/r1; - dbl rr2 = rr1*rr1; // 1/r^2 - dbl rr26 = rr2*rr2*rr2*rr2*rr2*rr2; // 1/r^12 - dbl repwall = Aij*rr26; // repulsive wall energy - dbl G[5]; // declare array of 5 Gaussian energies - dbl vlj=0.0; // declare and initialize the vdW energy for current pair - dbl fb=0.0; // declare and initialize the minus derivative of the energy - for ( uint i=0; i<=Bij.size(); i++) // loop over Gaussians - { - dbl gdist = r1-Xij[i]; - G[i] = Bij[i]*exp(-Cij[i]*(gdist*gdist)); // calculate energy of Gaussian i - vlj += G[i]; - fb += 2.0*Cij[i]*Cij[i]*gdist*G[i]; // -dG/dr=2BijCij(rij-Xij)G - } - - //cout << "id1:"<< rAtomCat <<", id2:"<< lAtomCat << ", d:" << r1 << ", repwall: " << repwall << ", vlj: "<< vlj << endl; - - vlj += repwall; - sumLJ += vlj; - - fb += 12.0*repwall*rr1; - - dx = rr1*dx; // distance vector normalized to unity (dx/Norm(dx)) - - Coord3D fdb = fb*dx ; - - //assign force to the atoms: - forcelig[jl] -= fdb ; - forcerec[ir] += fdb ; - - - // electrostatic part - if (fabs(Qij) > 0.0) - { - dbl et = Qij*(332.053986/80.0)*rr1; - sumElectrostatic += et; - - Coord3D fdb = (332.053986/80.0)*rr2*dx; - forcelig[jl] -= fdb ; - forcerec[ir] += fdb ; - } - -} -m_vdw = sumLJ; -m_elec = sumElectrostatic; -cout << "Energy: " << sumLJ <<" kCal.mol^-1" endl; -return sumLJ + sumElectrostatic; - -} - - -} //namespace PTools From 1e41574c372f1fdc56ba8f2ee53a0d90289f83a7 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Thu, 3 Dec 2015 18:23:14 +0100 Subject: [PATCH 17/32] Create imcforcefield.cpp --- src/imcforcefield.cpp | 231 ++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 231 insertions(+) create mode 100644 src/imcforcefield.cpp diff --git a/src/imcforcefield.cpp b/src/imcforcefield.cpp new file mode 100644 index 0000000..926b058 --- /dev/null +++ b/src/imcforcefield.cpp @@ -0,0 +1,231 @@ +/**************************************************************************** + * Copyright (C) 2014 Adrien Saladin * + * adrien.saladin@gmail.com * + * * + * This program is free software: you can redistribute it and/or modify * + * it under the terms of the GNU General Public License as published by * + * the Free Software Foundation, either version 3 of the License, or * + * (at your option) any later version. * + * * + * This program is distributed in the hope that it will be useful, * + * but WITHOUT ANY WARRANTY; without even the implied warranty of * + * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * + * GNU General Public License for more details. * + * * + * You should have received a copy of the GNU General Public License * + * along with this program. If not, see . * + * * + ***************************************************************************/ +/* + * + * Implementation of IMC/US force field + * + * Naome A. 2013 + * + * Functional form: + * U(x) = A/x**12 + B1*exp(-C1*(x-x1)**2) + B2*exp(-C2*(x-x2)**2) + B3*exp(-C3*(x-x3)**2) + B4*exp(-C4*(x-x4)**2) + B5*exp(-C5*(x-x5)**2) + Q*138.935485/(80*x) + */ + +#include "imcforcefield.h" + +#include +#include +#include +#include + + + +using namespace std; + +namespace PTools +{ + + + + + +ImcForceField::ImcForceField(std::string paramsFileName, dbl cutoff) +{ + + InitParams(paramsFileName); + + m_rstk=0.0; //no restraint by default + m_cutoff = cutoff; + +} + + +void ImcForceField::InitParams(const std::string & paramsFileName ) +{ + + std::ifstream aminon(paramsFileName.c_str()); + if (!aminon) + { + //the file cannot be opened + std::string msg = "imcforcefield.cpp: Cannot Locate file forcefield parameters (imc.par)\n"; + std::cerr << msg ; + throw std::invalid_argument(msg); + } + + uint count = 0; + uint linenb = 0; + + while (!aminon.eof()) + { + + std::string line; + std::getline(aminon, line); +// cout << line << endl; + + linenb++; + + if (line[0] == '#') + { +// cout << "skipping line " << linenb << endl; + continue; + } + + + count ++; + + Parameters p; + std::string type1, type2; + dbl Ai,Bi,xi,Ci; + + std::istringstream linestream(line); + + linestream >> p.id1 >> p.id2 >> type1 >> type2; + linestream >> p.Q >> Ai >> p.N; + p.A = Ai/4.184/1e12; // from kJ.mol^-1.nm^12 to kcal.mol^-1.A^12 + + p.id1--; + p.id2--; //convert ids to C-style + +// cout <<"at line " << linenb << " id1, id2: " << p.id1 <<" "<< p.id2 << endl; + + assert(p.id1 < 34); + assert(p.id2 < 34); + +// cout << "**id: " << p.id1 << " " << p.id2 << ";Q: " << p.Q << "; A="<< p.A << "; N=" << p.N << " "; + + while(!linestream.eof()) + { + + linestream >> Bi >> xi >> Ci; // ! parameters are in kJ and nm units ! + p.B.push_back(Bi/4.184); // from kJ.mol^-1 to kcal.mol^-1 + p.X.push_back(xi*10.0); // from nm to A + p.C.push_back(Ci/100.0); // from nm^-2 to A^-2 + +// cout << Bi << " " << xi << " " << Ci << " " ; + } + +// cout << endl; + + + this->m_parameters[p.id1][p.id2] = p; + this->m_parameters[p.id2][p.id1] = p; //this is a symetric array + + + } + +} + + +dbl ImcForceField::nonbon8_forces(AttractRigidbody& rec, AttractRigidbody& lig, AttractPairList & pairlist, std::vector& forcerec, std::vector& forcelig, bool print) +{ + + assert(forcerec.size() == rec.Size()); + assert(forcelig.size() == lig.Size()); + + dbl sumLJ=0.0 ; // initialize total vdW energy + dbl sumElectrostatic=0.0; // initialize total electrostatic energy + + + //synchronize coordinates for using unsafeGetCoords + rec.syncCoords(); + lig.syncCoords(); + + Coord3D a, b; + + //cout << pairlist.Size() << " pairs"<< endl; + for (uint iter=0; iter Bij = m_parameters[rAtomCat][lAtomCat].B; // return Gaussian parameters + std::vector Xij = m_parameters[rAtomCat][lAtomCat].X; + std::vector Cij = m_parameters[rAtomCat][lAtomCat].C; + + //cout << "Aij: " << Aij << ", Bij: "<< Bij[0] << endl; + + lig.unsafeGetCoords(jl,a); + rec.unsafeGetCoords(ir,b); + + Coord3D dx = a-b ; // distance vector + dbl r2 = Norm2(dx); // square of the norm of dx + dbl r1 = Norm(dx); // norm of dx + + if (r2 < 0.001 ) r2=0.001; + + // vdW part + dbl rr1 = 1.0/r1; + dbl rr2 = rr1*rr1; // 1/r^2 + dbl rr26 = rr2*rr2*rr2*rr2*rr2*rr2; // 1/r^12 + dbl repwall = Aij*rr26; // repulsive wall energy + dbl G[5]; // declare array of 5 Gaussian energies + dbl vlj=0.0; // declare and initialize the vdW energy for current pair + dbl fb=0.0; // declare and initialize the minus derivative of the energy + for ( uint i=0; i<=Bij.size(); i++) // loop over Gaussians + { + dbl gdist = r1-Xij[i]; + G[i] = Bij[i]*exp(-Cij[i]*(gdist*gdist)); // calculate energy of Gaussian i + vlj += G[i]; + fb += 2.0*Cij[i]*Cij[i]*gdist*G[i]; // -dG/dr=2BijCij(rij-Xij)G + } + + //cout << "id1:"<< rAtomCat <<", id2:"<< lAtomCat << ", d:" << r1 << ", repwall: " << repwall << ", vlj: "<< vlj << endl; + + vlj += repwall; + sumLJ += vlj; + + fb += 12.0*repwall*rr1; + + dx = rr1*dx; // distance vector normalized to unity (dx/Norm(dx)) + + Coord3D fdb = fb*dx ; + + //assign force to the atoms: + forcelig[jl] -= fdb ; + forcerec[ir] += fdb ; + + + // electrostatic part + if (fabs(Qij) > 0.0) + { + dbl et = Qij*(332.053986/80.0)*rr1; + sumElectrostatic += et; + + Coord3D fdb = (332.053986/80.0)*rr2*dx; + + forcelig[jl] -= fdb ; + forcerec[ir] += fdb ; + } + + } + m_vdw = sumLJ; + m_elec = sumElectrostatic; + cout << "Energy: " << sumLJ << endl; + return sumLJ + sumElectrostatic; + +} + + + +} //namespace PTools From 0db6823d5c58f51c663ca527c52b8c6cfa706a0a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Fri, 4 Dec 2015 13:36:19 +0100 Subject: [PATCH 18/32] Update imcforcefield.cpp --- src/imcforcefield.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/imcforcefield.cpp b/src/imcforcefield.cpp index 926b058..2133778 100644 --- a/src/imcforcefield.cpp +++ b/src/imcforcefield.cpp @@ -96,7 +96,7 @@ void ImcForceField::InitParams(const std::string & paramsFileName ) linestream >> p.id1 >> p.id2 >> type1 >> type2; linestream >> p.Q >> Ai >> p.N; - p.A = Ai/4.184/1e12; // from kJ.mol^-1.nm^12 to kcal.mol^-1.A^12 + p.A = Ai*1e12/4.184; // from kJ.mol^-1.nm^12 to kcal.mol^-1.A^12 p.id1--; p.id2--; //convert ids to C-style From d31c2b76094adaf73c02f630ca56a5a6a3ccbb93 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Fri, 4 Dec 2015 13:43:12 +0100 Subject: [PATCH 19/32] Update imcforcefield.cpp --- src/imcforcefield.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/imcforcefield.cpp b/src/imcforcefield.cpp index 2133778..aba9d25 100644 --- a/src/imcforcefield.cpp +++ b/src/imcforcefield.cpp @@ -212,7 +212,7 @@ dbl ImcForceField::nonbon8_forces(AttractRigidbody& rec, AttractRigidbody& lig, dbl et = Qij*(332.053986/80.0)*rr1; sumElectrostatic += et; - Coord3D fdb = (332.053986/80.0)*rr2*dx; + Coord3D fdb = et*rr1*dx; forcelig[jl] -= fdb ; forcerec[ir] += fdb ; From f0f8e3cb7cbf967cd1dd66d5d20acfa680f78a89 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Fri, 4 Dec 2015 15:29:04 +0100 Subject: [PATCH 20/32] Update at2cg_imc.dat --- PyAttract/reduce_data/at2cg_imc.dat | 1 + 1 file changed, 1 insertion(+) diff --git a/PyAttract/reduce_data/at2cg_imc.dat b/PyAttract/reduce_data/at2cg_imc.dat index 34a5774..a86e3a0 100644 --- a/PyAttract/reduce_data/at2cg_imc.dat +++ b/PyAttract/reduce_data/at2cg_imc.dat @@ -167,6 +167,7 @@ ILE HG12 1 14 I ILE CG2 12 14 I ILE HG21 1 14 I ILE HG22 1 14 I +ILE HG23 1 14 I ILE CD 12 14 I ILE HD1 1 14 I ILE HD2 1 14 I From 43e5dca01e782c02716ab6e70218c1ad8c4e3fba Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Fri, 4 Dec 2015 15:32:43 +0100 Subject: [PATCH 21/32] Update at2cg_imc.dat --- PyAttract/reduce_data/at2cg_imc.dat | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/PyAttract/reduce_data/at2cg_imc.dat b/PyAttract/reduce_data/at2cg_imc.dat index a86e3a0..81fdf74 100644 --- a/PyAttract/reduce_data/at2cg_imc.dat +++ b/PyAttract/reduce_data/at2cg_imc.dat @@ -385,7 +385,7 @@ TYR CG 12 29 Y TYR CD1 12 29 Y TYR HD1 1 29 Y TYR CD2 12 29 Y -TYR HD1 1 29 Y +TYR HD2 1 29 Y TYR CE1 12 29 Y TYR HE1 1 29 Y TYR CE2 12 29 Y @@ -402,7 +402,7 @@ YP1 CG 12 30 YP YP1 CD1 12 30 YP YP1 HD1 1 30 YP YP1 CD2 12 30 YP -YP1 HD1 1 30 YP +YP1 HD2 1 30 YP YP1 CE1 12 30 YP YP1 HE1 1 30 YP YP1 CE2 12 30 YP @@ -423,7 +423,7 @@ YP2 CG 12 31 YP2 YP2 CD1 12 31 YP2 YP2 HD1 1 31 YP2 YP2 CD2 12 31 YP2 -YP2 HD1 1 31 YP2 +YP2 HD2 1 31 YP2 YP2 CE1 12 31 YP2 YP2 HE1 1 31 YP2 YP2 CE2 12 31 YP2 From 6d569e0033f3165e0f62420f0ffc1c5962690026 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Fri, 4 Dec 2015 15:49:28 +0100 Subject: [PATCH 22/32] Update at2cg_imc.dat --- PyAttract/reduce_data/at2cg_imc.dat | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/PyAttract/reduce_data/at2cg_imc.dat b/PyAttract/reduce_data/at2cg_imc.dat index 81fdf74..1d2f598 100644 --- a/PyAttract/reduce_data/at2cg_imc.dat +++ b/PyAttract/reduce_data/at2cg_imc.dat @@ -297,7 +297,7 @@ PHE HD2 1 21 F PHE CE1 12 21 F PHE HE1 1 21 F PHE CE2 12 21 F -PHE HE1 1 21 F +PHE HE2 1 21 F PHE CZ 12 21 F PHE HZ 1 21 F #=== proline @@ -457,7 +457,7 @@ TRP HZ2 1 32 W #=== valine VAL CA 1 33 V VAL CB 12 33 V -VAL HB 12 33 V +VAL HB 1 33 V VAL CG1 12 33 V VAL HG11 1 33 V VAL HG12 1 33 V From 410f39170f789830f81e36a543fd9bd038f8ccb3 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Fri, 4 Dec 2015 15:56:15 +0100 Subject: [PATCH 23/32] Update at2cg_imc.dat --- PyAttract/reduce_data/at2cg_imc.dat | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/PyAttract/reduce_data/at2cg_imc.dat b/PyAttract/reduce_data/at2cg_imc.dat index 1d2f598..047679d 100644 --- a/PyAttract/reduce_data/at2cg_imc.dat +++ b/PyAttract/reduce_data/at2cg_imc.dat @@ -30,8 +30,8 @@ ALA HB3 1 2 A #=== arginine ARG CA 1 3 R ARG CB 12 3 R -ARG HB1 12 3 R -ARG HB2 12 3 R +ARG HB1 1 3 R +ARG HB2 1 3 R ARG CG 12 3 R ARG HG1 1 3 R ARG HG2 1 3 R @@ -50,16 +50,16 @@ ARG HH22 1 3 R #=== asparte ASP CA 1 4 D ASP CB 12 4 D -ASP HB1 12 4 D -ASP HB2 12 4 D +ASP HB1 1 4 D +ASP HB2 1 4 D ASP CG 12 4 D ASP OD1 16 4 D ASP OD2 16 4 D #=== aspartic acid ASH CA 1 5 DH ASH CB 12 5 DH -ASH HB1 12 5 DH -ASH HB2 12 5 DH +ASH HB1 1 5 DH +ASH HB2 1 5 DH ASH CG 12 5 DH ASH OD1 16 5 DH ASH OD2 16 5 DH @@ -342,7 +342,7 @@ SP2 O3P 16 25 SP2 #=== threonine THR CA 1 26 T THR CB 12 26 T -THR HB 1 26 T +THR HB 1 26 T THR OG1 16 26 T THR HG1 1 26 T THR CG2 12 26 T @@ -352,7 +352,7 @@ THR HG23 1 26 T #=== phosphothreonine (-1) TP1 CA 1 27 TP TP1 CB 12 27 TP -TP1 HB 1 27 TP +TP1 HB 1 27 TP TP1 OG1 16 27 TP TP1 CG2 12 27 TP TP1 HG21 1 27 TP From 940aae978336e4a24cac0a04b5705e9e7aed8170 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Mon, 7 Dec 2015 13:27:51 +0100 Subject: [PATCH 24/32] Update imcforcefield.cpp --- src/imcforcefield.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/imcforcefield.cpp b/src/imcforcefield.cpp index aba9d25..862cf8c 100644 --- a/src/imcforcefield.cpp +++ b/src/imcforcefield.cpp @@ -182,7 +182,7 @@ dbl ImcForceField::nonbon8_forces(AttractRigidbody& rec, AttractRigidbody& lig, dbl G[5]; // declare array of 5 Gaussian energies dbl vlj=0.0; // declare and initialize the vdW energy for current pair dbl fb=0.0; // declare and initialize the minus derivative of the energy - for ( uint i=0; i<=Bij.size(); i++) // loop over Gaussians + for ( uint i=0; i Date: Thu, 17 Dec 2015 11:15:13 +0100 Subject: [PATCH 25/32] Update attract.py MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit the IMC FF is defined up to a cut-off distance of 15 Angström. --- PyAttract/attract.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/PyAttract/attract.py b/PyAttract/attract.py index 681d0b2..00a203a 100755 --- a/PyAttract/attract.py +++ b/PyAttract/attract.py @@ -422,9 +422,9 @@ def check_ffversion(reduced): #calculates true energy, and rmsd if possible #with the new ligand position - forcefield=ff_specs['ff_class'](ff_specs['ff_file'], surreal(500)) + forcefield=ff_specs['ff_class'](ff_specs['ff_file'], surreal(15)) print "%4s %6s %6s %13s %13s" %(" ","Trans", "Rot", "Ener", "RmsdCA_ref") - pl = AttractPairList(rec, ligand,surreal(500)) + pl = AttractPairList(rec, ligand,surreal(15)) print "%-4s %6d %6d %13.7f %13s" %("==", transnb, rotnb, forcefield.nonbon8(rec,ligand,pl), str(rms)) output.PrintMatrix() From 154def5c5f32b3a9d07e4d399029507314e96a1f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Thu, 17 Dec 2015 11:29:55 +0100 Subject: [PATCH 26/32] Update attract.py minimizer for IMC (ImcLbfgs just a copy of Lbfgs) --- PyAttract/attract.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/PyAttract/attract.py b/PyAttract/attract.py index 00a203a..c1b372a 100755 --- a/PyAttract/attract.py +++ b/PyAttract/attract.py @@ -263,7 +263,7 @@ def check_ffversion(reduced): 'IMC': {'ff_file': 'imc.par', 'ff_class': ImcForceField, - 'minimizer_class': Lbfgs + 'minimizer_class': ImcLbfgs }, } From 193ce90cf547f7fca92d300a58652176978f6e91 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Thu, 17 Dec 2015 11:44:18 +0100 Subject: [PATCH 27/32] Update imc.par --- PyAttract/reduce_data/imc.par | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/PyAttract/reduce_data/imc.par b/PyAttract/reduce_data/imc.par index 55a44c5..02cb46a 100644 --- a/PyAttract/reduce_data/imc.par +++ b/PyAttract/reduce_data/imc.par @@ -442,7 +442,7 @@ 16 30 K YP 0 1.2007623909097999e-05 15 14.956857926991338 0.29526015124164207 385.14045255476736 -3.267985758763889 0.43483716511332776 82.057735511906316 -1.4249371912454909 0.66315698109461307 11.179664129912572 -0.71082595651542924 0.63287526949062689 365.91943154900468 -0.15656481522086768 1.2184572496109485 45.942707868503405 16 31 K YP2 0 9.4890150595924655e-06 15 17.237645227051104 0.28291926218329772 286.19642960770545 -7.1216663558743853 0.40387021678214297 8.765331955859514 -0.11692336229920069 1.1330581182370423 36.799739410972286 2.5818705841618965 0.53099458136010358 130.66022969767121 0.32674738269711157 0.79565514146489091 529.12634699120224 16 32 K W 0 2.7846912395917757e-05 15 -5.0546482907577381 0.36793636329288609 213.73917210217516 0.38239555689957333 1.0445204529799674 13.088384654901917 -0.1755936018342015 1.0355842221658975 105.71019262749951 -1.4239147597565776 0.46863252201758826 206.33882798431449 0.30829554477608662 0.81157929965906817 167.12648646468898 -16 33 K V 0 0.000103339417141964 15 -936191.29287528538 -8.1564382838454003e-06 97.540145535779899 -0.14088886316708196 1.1273665607609495 261.82923825534414 -0.40917752140505975 0.85193753294620589 114.00482144297771 -1.7757645774145689 0.50092550845626393 94.759594930949959 0.47112563317827055 0.70754086324217702 449.92830582034082 +16 33 K V 0 0.0 15 -1.4582651358176977 0.51942544272819913 122.56990109376058 0.46517844931234598 0.70835948316636288 472.51523039140886 -0.14083147181078812 1.1273404090276815 261.4098519987474 183.01575346217533 0.19085205665358135 79.781250115266829 -0.40851891209799202 0.85241511979158169 115.38917256355857 # Lysine neutral to X 17 17 KN KN 0 2.4128717497055103e-05 15 25.751777889843797 0.26371074785159676 107.3199445235695 1.1124734819223281 0.3367803399994283 68330.526170084777 0.62060659097166448 0.72787771113393562 174.8649514864855 0.1384965825969848 1.0148739211591788 78.122250373839137 -1.304747091557187 0.47114057081261329 62.125974249699773 17 18 KN KA 0 0 15 3.364947368422031 0.53742241367070109 101.89102061480773 6.6787634494992005 -0.061895703315477751 2.2447694273055627 -10.350823497103498 0.56476473526280013 29.290350466911882 64.353023366817254 0.22763666567462756 145.57634601518239 5.1337713940743601 0.64230469442059623 58.625306868722085 From 4d141d349ed880a6f50fb746021cdb7a45a402bf Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Thu, 17 Dec 2015 11:56:47 +0100 Subject: [PATCH 28/32] Delete imcforcefield.cpp --- src/imcforcefield.cpp | 231 ------------------------------------------ 1 file changed, 231 deletions(-) delete mode 100644 src/imcforcefield.cpp diff --git a/src/imcforcefield.cpp b/src/imcforcefield.cpp deleted file mode 100644 index 862cf8c..0000000 --- a/src/imcforcefield.cpp +++ /dev/null @@ -1,231 +0,0 @@ -/**************************************************************************** - * Copyright (C) 2014 Adrien Saladin * - * adrien.saladin@gmail.com * - * * - * This program is free software: you can redistribute it and/or modify * - * it under the terms of the GNU General Public License as published by * - * the Free Software Foundation, either version 3 of the License, or * - * (at your option) any later version. * - * * - * This program is distributed in the hope that it will be useful, * - * but WITHOUT ANY WARRANTY; without even the implied warranty of * - * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * - * GNU General Public License for more details. * - * * - * You should have received a copy of the GNU General Public License * - * along with this program. If not, see . * - * * - ***************************************************************************/ -/* - * - * Implementation of IMC/US force field - * - * Naome A. 2013 - * - * Functional form: - * U(x) = A/x**12 + B1*exp(-C1*(x-x1)**2) + B2*exp(-C2*(x-x2)**2) + B3*exp(-C3*(x-x3)**2) + B4*exp(-C4*(x-x4)**2) + B5*exp(-C5*(x-x5)**2) + Q*138.935485/(80*x) - */ - -#include "imcforcefield.h" - -#include -#include -#include -#include - - - -using namespace std; - -namespace PTools -{ - - - - - -ImcForceField::ImcForceField(std::string paramsFileName, dbl cutoff) -{ - - InitParams(paramsFileName); - - m_rstk=0.0; //no restraint by default - m_cutoff = cutoff; - -} - - -void ImcForceField::InitParams(const std::string & paramsFileName ) -{ - - std::ifstream aminon(paramsFileName.c_str()); - if (!aminon) - { - //the file cannot be opened - std::string msg = "imcforcefield.cpp: Cannot Locate file forcefield parameters (imc.par)\n"; - std::cerr << msg ; - throw std::invalid_argument(msg); - } - - uint count = 0; - uint linenb = 0; - - while (!aminon.eof()) - { - - std::string line; - std::getline(aminon, line); -// cout << line << endl; - - linenb++; - - if (line[0] == '#') - { -// cout << "skipping line " << linenb << endl; - continue; - } - - - count ++; - - Parameters p; - std::string type1, type2; - dbl Ai,Bi,xi,Ci; - - std::istringstream linestream(line); - - linestream >> p.id1 >> p.id2 >> type1 >> type2; - linestream >> p.Q >> Ai >> p.N; - p.A = Ai*1e12/4.184; // from kJ.mol^-1.nm^12 to kcal.mol^-1.A^12 - - p.id1--; - p.id2--; //convert ids to C-style - -// cout <<"at line " << linenb << " id1, id2: " << p.id1 <<" "<< p.id2 << endl; - - assert(p.id1 < 34); - assert(p.id2 < 34); - -// cout << "**id: " << p.id1 << " " << p.id2 << ";Q: " << p.Q << "; A="<< p.A << "; N=" << p.N << " "; - - while(!linestream.eof()) - { - - linestream >> Bi >> xi >> Ci; // ! parameters are in kJ and nm units ! - p.B.push_back(Bi/4.184); // from kJ.mol^-1 to kcal.mol^-1 - p.X.push_back(xi*10.0); // from nm to A - p.C.push_back(Ci/100.0); // from nm^-2 to A^-2 - -// cout << Bi << " " << xi << " " << Ci << " " ; - } - -// cout << endl; - - - this->m_parameters[p.id1][p.id2] = p; - this->m_parameters[p.id2][p.id1] = p; //this is a symetric array - - - } - -} - - -dbl ImcForceField::nonbon8_forces(AttractRigidbody& rec, AttractRigidbody& lig, AttractPairList & pairlist, std::vector& forcerec, std::vector& forcelig, bool print) -{ - - assert(forcerec.size() == rec.Size()); - assert(forcelig.size() == lig.Size()); - - dbl sumLJ=0.0 ; // initialize total vdW energy - dbl sumElectrostatic=0.0; // initialize total electrostatic energy - - - //synchronize coordinates for using unsafeGetCoords - rec.syncCoords(); - lig.syncCoords(); - - Coord3D a, b; - - //cout << pairlist.Size() << " pairs"<< endl; - for (uint iter=0; iter Bij = m_parameters[rAtomCat][lAtomCat].B; // return Gaussian parameters - std::vector Xij = m_parameters[rAtomCat][lAtomCat].X; - std::vector Cij = m_parameters[rAtomCat][lAtomCat].C; - - //cout << "Aij: " << Aij << ", Bij: "<< Bij[0] << endl; - - lig.unsafeGetCoords(jl,a); - rec.unsafeGetCoords(ir,b); - - Coord3D dx = a-b ; // distance vector - dbl r2 = Norm2(dx); // square of the norm of dx - dbl r1 = Norm(dx); // norm of dx - - if (r2 < 0.001 ) r2=0.001; - - // vdW part - dbl rr1 = 1.0/r1; - dbl rr2 = rr1*rr1; // 1/r^2 - dbl rr26 = rr2*rr2*rr2*rr2*rr2*rr2; // 1/r^12 - dbl repwall = Aij*rr26; // repulsive wall energy - dbl G[5]; // declare array of 5 Gaussian energies - dbl vlj=0.0; // declare and initialize the vdW energy for current pair - dbl fb=0.0; // declare and initialize the minus derivative of the energy - for ( uint i=0; i 0.0) - { - dbl et = Qij*(332.053986/80.0)*rr1; - sumElectrostatic += et; - - Coord3D fdb = et*rr1*dx; - - forcelig[jl] -= fdb ; - forcerec[ir] += fdb ; - } - - } - m_vdw = sumLJ; - m_elec = sumElectrostatic; - cout << "Energy: " << sumLJ << endl; - return sumLJ + sumElectrostatic; - -} - - - -} //namespace PTools From 517faaaa9e8b2c9c80831f900f54670db1768208 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Thu, 17 Dec 2015 11:57:17 +0100 Subject: [PATCH 29/32] Create imcforcefield.cpp --- src/imcforcefield.cpp | 242 ++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 242 insertions(+) create mode 100644 src/imcforcefield.cpp diff --git a/src/imcforcefield.cpp b/src/imcforcefield.cpp new file mode 100644 index 0000000..b72cc3c --- /dev/null +++ b/src/imcforcefield.cpp @@ -0,0 +1,242 @@ +/**************************************************************************** + * Copyright (C) 2014 Adrien Saladin * + * adrien.saladin@gmail.com * + * * + * This program is free software: you can redistribute it and/or modify * + * it under the terms of the GNU General Public License as published by * + * the Free Software Foundation, either version 3 of the License, or * + * (at your option) any later version. * + * * + * This program is distributed in the hope that it will be useful, * + * but WITHOUT ANY WARRANTY; without even the implied warranty of * + * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * + * GNU General Public License for more details. * + * * + * You should have received a copy of the GNU General Public License * + * along with this program. If not, see . * + * * + ***************************************************************************/ +/* + * + * Implementation of IMC/US force field + * + * Naome A. 2013 + * + * Functional form: + * U(x) = A/x**12 + B1*exp(-C1*(x-x1)**2) + B2*exp(-C2*(x-x2)**2) + B3*exp(-C3*(x-x3)**2) + B4*exp(-C4*(x-x4)**2) + B5*exp(-C5*(x-x5)**2) + Q*138.935485/(80*x) + */ + +#include "imcforcefield.h" + +#include +#include +#include +#include + + + +using namespace std; + +namespace PTools +{ + + + + + +ImcForceField::ImcForceField(std::string paramsFileName, dbl cutoff) +{ + + InitParams(paramsFileName); + + m_rstk=0.0; //no restraint by default + m_cutoff = cutoff; + +} + + +void ImcForceField::InitParams(const std::string & paramsFileName ) +{ + + std::ifstream aminon(paramsFileName.c_str()); + if (!aminon) + { + //the file cannot be opened + std::string msg = "imcforcefield.cpp: Cannot Locate file forcefield parameters (imc.par)\n"; + std::cerr << msg ; + throw std::invalid_argument(msg); + } + + uint count = 0; + uint linenb = 0; + + while (!aminon.eof()) + { + + std::string line; + std::getline(aminon, line); + //cout << line << endl; + + linenb++; + + if (line[0] == '#') + { +// cout << "skipping line " << linenb << endl; + continue; + } + + + count ++; + + Parameters p; + std::string type1, type2; + dbl Ai,Bi,xi,Ci; + + std::istringstream linestream(line); + + linestream >> p.id1 >> p.id2 >> type1 >> type2; + linestream >> p.Q >> Ai >> p.N; + p.A = Ai*1e12/4.184; // from kJ.mol^-1.nm^12 to kcal.mol^-1.A^12 + + p.id1--; + p.id2--; //convert ids to C-style + +// cout <<"at line " << linenb << " id1, id2: " << p.id1 <<" "<< p.id2 << endl; + + //assert(p.id1 < 32); + //assert(p.id2 < 32); + + //cout << "**id: " << p.id1 << " " << p.id2 << ";Q: " << p.Q << "; A="<< p.A << "; N=" << p.N << " "<> Bi >> xi >> Ci; // ! parameters are in kJ and nm units ! + p.B.push_back(Bi/4.184); // from kJ.mol^-1 to kcal.mol^-1 + p.X.push_back(xi*10.0); // from nm to A + p.C.push_back(Ci/100.0); // from nm^-2 to A^-2 + + //cout << Bi << " " << xi << " " << Ci << " " <m_parameters[p.id1][p.id2] = p; + this->m_parameters[p.id2][p.id1] = p; //this is a symetric array + if ((p.id1==32) && (p.id2==32)) break; + + } + +} + + +dbl ImcForceField::nonbon8_forces(AttractRigidbody& rec, AttractRigidbody& lig, AttractPairList & pairlist, std::vector& forcerec, std::vector& forcelig, bool print) +{ + + assert(forcerec.size() == rec.Size()); + assert(forcelig.size() == lig.Size()); + + dbl sumLJ=0.0 ; // initialize total vdW energy + dbl sumElectrostatic=0.0; // initialize total electrostatic energy + + + //synchronize coordinates for using unsafeGetCoords + rec.syncCoords(); + lig.syncCoords(); + + Coord3D a, b; + + //cout << pairlist.Size() << " pairs"<< endl; + for (uint iter=0; iter Bij = m_parameters[rAtomCat][lAtomCat].B; // return Gaussian parameters + std::vector Xij = m_parameters[rAtomCat][lAtomCat].X; + std::vector Cij = m_parameters[rAtomCat][lAtomCat].C; + + //cout << "Aij: " << Aij << ", Bij: "<< Bij[0] << endl; + + lig.unsafeGetCoords(jl,a); + rec.unsafeGetCoords(ir,b); + + Coord3D dx = a-b ; // distance vector + dbl r2 = Norm2(dx); // square of the norm of dx + dbl r1 = Norm(dx); // norm of dx + + if (r2 < 0.001 ) r2=0.001; + //cout << "id1:"<< rAtomCat <<", id2:"<< lAtomCat << ", d:" << r1 << endl; + // vdW part + dbl rr1 = 1.0/r1; + dbl rr2 = rr1*rr1; // 1/r^2 + dbl rr26 = rr2*rr2*rr2*rr2*rr2*rr2; // 1/r^12 + dbl repwall = Aij*rr26; // repulsive wall energy + dbl G[5]; // declare array of 5 Gaussian energies + dbl vlj=0.0; // declare and initialize the vdW energy for current pair + dbl fb=0.0; // declare and initialize the minus derivative of the energy + //cout << "repwall: " << repwall << endl; + if ((r1 <= 3.2) && (Aij!=0.0)) //at short distance some gaussians are so negative that an unphysical energy well appears, this makes sure only the repulsive wall contribution is calculated + { + //cout << "id1:"<< rAtomCat <<", id2:"<< lAtomCat << ", d:" << r1 << ", repwall: " << repwall << " www " << endl; + //continue; + } + else + { + for ( uint i=0; i 0.0) + { + dbl et = Qij*(332.053986/80.0)*rr1; + sumElectrostatic += et; + + Coord3D fdb = et*rr1*dx; + + forcelig[jl] -= fdb ; + forcerec[ir] += fdb ; + } + + } + m_vdw = sumLJ; + m_elec = sumElectrostatic; + //cout << "energy: " << sumLJ << endl; + return sumLJ + sumElectrostatic; + +} + + + +} //namespace PTools From e9d89524fcc27fbab922fb9fe65fc683bb5f01ea Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Thu, 17 Dec 2015 12:32:36 +0100 Subject: [PATCH 30/32] Create mag1.red maigainin peptide one of dimer --- imc_test/mag1.red | 44 ++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 44 insertions(+) create mode 100644 imc_test/mag1.red diff --git a/imc_test/mag1.red b/imc_test/mag1.red new file mode 100644 index 0000000..5569ffd --- /dev/null +++ b/imc_test/mag1.red @@ -0,0 +1,44 @@ +HEADER IMC REDUCED PDB FILE +ATOM 1 BB GLY 1 29.874 49.979 43.342 1 0.000 0 0 +ATOM 2 BB ILE 2 32.439 49.250 42.582 1 0.000 0 0 +ATOM 3 I ILE 2 32.430 51.066 40.243 14 0.000 0 0 +ATOM 4 BB GLY 3 35.505 47.230 43.843 1 0.000 0 0 +ATOM 5 BB LYS 4 35.950 44.191 42.401 1 0.000 0 0 +ATOM 6 K LYS 4 33.688 44.043 45.415 16 0.000 0 0 +ATOM 7 BB TYR 5 36.957 44.675 39.367 1 0.000 0 0 +ATOM 8 Y TYR 5 32.436 44.530 39.649 29 0.000 0 0 +ATOM 9 BB LEU 6 39.394 46.890 40.343 1 0.000 0 0 +ATOM 10 L LEU 6 37.862 48.341 37.972 15 0.000 0 0 +ATOM 11 BB HID 7 40.072 45.120 43.339 1 0.000 0 0 +ATOM 12 HD HID 7 38.560 48.535 43.038 11 0.000 0 0 +ATOM 13 BB SER 8 39.747 41.721 42.446 1 0.000 0 0 +ATOM 14 S SER 8 38.652 41.853 44.798 23 0.000 0 0 +ATOM 15 BB ALA 9 39.487 40.618 39.720 1 0.000 0 0 +ATOM 16 A ALA 9 37.652 41.481 38.826 2 0.000 0 0 +ATOM 17 BB LYS 10 42.112 40.794 38.346 1 0.000 0 0 +ATOM 18 K LYS 10 43.972 43.800 36.488 16 0.000 0 0 +ATOM 19 BB LYS 11 43.497 38.979 40.102 1 0.000 0 0 +ATOM 20 K LYS 11 45.638 40.496 43.377 16 0.000 0 0 +ATOM 21 BB PHE 12 41.835 36.550 39.264 1 0.000 0 0 +ATOM 22 F PHE 12 39.899 37.067 42.887 21 0.000 0 0 +ATOM 23 BB GLY 13 42.110 37.026 36.301 1 0.000 0 0 +ATOM 24 BB LYS 14 44.928 35.430 36.693 1 0.000 0 0 +ATOM 25 K LYS 14 45.939 38.341 34.778 16 0.000 0 0 +ATOM 26 BB ALA 15 43.883 32.980 38.456 1 0.000 0 0 +ATOM 27 A ALA 15 44.429 33.706 40.413 2 0.000 0 0 +ATOM 28 BB TRP 16 41.197 31.936 37.457 1 0.000 0 0 +ATOM 29 W TRP 16 38.902 33.628 35.415 32 0.000 0 0 +ATOM 30 BB VAL 17 42.099 31.287 34.682 1 0.000 0 0 +ATOM 31 V VAL 17 42.419 33.120 33.003 33 0.000 0 0 +ATOM 32 BB GLY 18 44.419 29.408 35.510 1 0.000 0 0 +ATOM 33 BB GLU 19 42.145 27.617 36.459 1 0.000 0 0 +ATOM 34 E GLU 19 41.019 26.931 39.018 8 0.000 0 0 +ATOM 35 BB ILE 20 39.996 27.249 34.262 1 0.000 0 0 +ATOM 36 I ILE 20 37.349 28.405 35.340 14 0.000 0 0 +ATOM 37 BB MET 21 41.769 27.743 31.737 1 0.000 0 0 +ATOM 38 M MET 21 42.557 29.792 29.620 20 0.000 0 0 +ATOM 39 BB ASN 22 43.472 25.162 32.472 1 0.000 0 0 +ATOM 40 N ASN 22 45.724 24.806 34.043 6 0.000 0 0 +ATOM 41 BB SER 23 40.603 23.247 33.264 1 0.000 0 0 +ATOM 42 S SER 23 42.482 22.243 34.407 23 0.000 0 0 +thispath is: /home/manager/ptools_imc_2/PyAttract From 15e9e93a47bf0b2f075c92928b9321a48b9ca8ac Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Thu, 17 Dec 2015 12:33:37 +0100 Subject: [PATCH 31/32] Create mag2.red magainin peptide two of dimer --- imc_test/mag2.red | 44 ++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 44 insertions(+) create mode 100644 imc_test/mag2.red diff --git a/imc_test/mag2.red b/imc_test/mag2.red new file mode 100644 index 0000000..39825d9 --- /dev/null +++ b/imc_test/mag2.red @@ -0,0 +1,44 @@ +HEADER IMC REDUCED PDB FILE +ATOM 1 BB GLY 1 39.375 25.281 48.161 1 0.000 0 0 +ATOM 2 BB ILE 2 38.193 26.910 45.885 1 0.000 0 0 +ATOM 3 I ILE 2 39.735 25.575 44.049 14 0.000 0 0 +ATOM 4 BB GLY 3 35.756 29.839 46.059 1 0.000 0 0 +ATOM 5 BB LYS 4 36.200 32.270 43.611 1 0.000 0 0 +ATOM 6 K LYS 4 38.743 32.903 47.108 16 0.000 0 0 +ATOM 7 BB TYR 5 37.336 31.509 40.764 1 0.000 0 0 +ATOM 8 Y TYR 5 40.998 31.836 43.389 29 0.000 0 0 +ATOM 9 BB LEU 6 34.306 30.064 40.275 1 0.000 0 0 +ATOM 10 L LEU 6 36.026 27.731 39.488 15 0.000 0 0 +ATOM 11 BB HID 7 32.258 32.446 41.744 1 0.000 0 0 +ATOM 12 HD HID 7 32.379 28.925 43.171 11 0.000 0 0 +ATOM 13 BB SER 8 33.929 35.386 41.378 1 0.000 0 0 +ATOM 14 S SER 8 33.669 35.971 43.819 23 0.000 0 0 +ATOM 15 BB ALA 9 35.648 35.584 38.931 1 0.000 0 0 +ATOM 16 A ALA 9 37.555 34.632 39.498 2 0.000 0 0 +ATOM 17 BB LYS 10 34.209 34.859 36.418 1 0.000 0 0 +ATOM 18 K LYS 10 32.078 31.829 36.859 16 0.000 0 0 +ATOM 19 BB LYS 11 32.209 36.985 36.601 1 0.000 0 0 +ATOM 20 K LYS 11 28.652 35.878 38.908 16 0.000 0 0 +ATOM 21 BB PHE 12 34.226 39.336 36.432 1 0.000 0 0 +ATOM 22 F PHE 12 33.293 39.926 40.424 21 0.000 0 0 +ATOM 23 BB GLY 13 35.920 38.324 34.161 1 0.000 0 0 +ATOM 24 BB LYS 14 33.547 39.608 32.299 1 0.000 0 0 +ATOM 25 K LYS 14 33.277 36.754 30.081 16 0.000 0 0 +ATOM 26 BB ALA 15 33.465 42.509 33.793 1 0.000 0 0 +ATOM 27 A ALA 15 31.703 42.093 34.951 2 0.000 0 0 +ATOM 28 BB TRP 16 36.136 43.697 34.641 1 0.000 0 0 +ATOM 29 W TRP 16 39.152 41.855 34.726 32 0.000 0 0 +ATOM 30 BB VAL 17 37.224 44.019 31.898 1 0.000 0 0 +ATOM 31 V VAL 17 37.953 41.984 30.563 33 0.000 0 0 +ATOM 32 BB GLY 18 35.078 45.945 30.811 1 0.000 0 0 +ATOM 33 BB GLU 19 36.376 47.922 32.728 1 0.000 0 0 +ATOM 34 E GLU 19 33.690 47.280 35.393 8 0.000 0 0 +ATOM 35 BB ILE 20 39.406 47.908 32.303 1 0.000 0 0 +ATOM 36 I ILE 20 40.797 46.839 34.846 14 0.000 0 0 +ATOM 37 BB MET 21 39.511 47.025 29.313 1 0.000 0 0 +ATOM 38 M MET 21 39.918 44.078 27.573 20 0.000 0 0 +ATOM 39 BB ASN 22 37.781 49.756 28.796 1 0.000 0 0 +ATOM 40 N ASN 22 35.174 49.503 27.553 6 0.000 0 0 +ATOM 41 BB SER 23 38.985 51.152 31.328 1 0.000 0 0 +ATOM 42 S SER 23 37.305 53.049 31.986 23 0.000 0 0 +thispath is: /home/manager/ptools_imc_2/PyAttract From e98dddbdca9736a339b518b503cb0682c43a5f23 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Aymeric=20Na=C3=B4m=C3=A9?= Date: Thu, 17 Dec 2015 12:34:21 +0100 Subject: [PATCH 32/32] Create attract.inp --- imc_test/attract.inp | 7 +++++++ 1 file changed, 7 insertions(+) create mode 100644 imc_test/attract.inp diff --git a/imc_test/attract.inp b/imc_test/attract.inp new file mode 100644 index 0000000..caafd61 --- /dev/null +++ b/imc_test/attract.inp @@ -0,0 +1,7 @@ + 5 0 0 + -34.32940 38.75490 -3.66956 0.00050 + 500 2 1 1 0 0 0 0 1 225.00 + 500 2 1 1 0 0 0 0 1 225.00 + 500 2 1 1 0 0 0 0 1 225.00 + 500 2 1 1 0 0 0 0 0 225.00 + 500 2 1 1 0 0 0 0 0 225.00