diff --git a/links_and_mods.cif b/links_and_mods.cif index ea3e1a7f2..ff2be2dfd 100644 --- a/links_and_mods.cif +++ b/links_and_mods.cif @@ -116,6 +116,7 @@ pept-LYS . DEL-OXT pept LYS LYSmod5 peptide pept-LYS pept-MDO . DEL-OXT peptide MDO MDOmod2 NON-POLYMER pept-MDO MS6-pept MS6 MS6mod1 NON-POLYMER . MS6mod2 peptide MS6-pept pept-MS6 . DEL-OXT peptide MS6 MS6delNH NON-POLYMER pept-MS6 +TRP-MAN TRP TRPm1 peptide MAN MANm1 pyranose TRP-MAN data_mod_list loop_ @@ -254,6 +255,8 @@ ASPprot "Protonation of ASP" ASP peptide GLUprot "Protonation of GLU" GLU peptide HISprot1 HISTIDINE HIS peptide HISprot2 HISTIDINE HIS peptide +TRPm1 TRYPTOPHAN TRP peptide +MANm1 'ALPHA-D-MANNOSE' MAN pyranose data_link_DG9-SER loop_ @@ -6001,6 +6004,82 @@ _chem_mod_atom.new_type_energy _chem_mod_atom.new_partial_charge CYS-SS delete HG . . . .000 +data_link_TRP-MAN +loop_ +_chem_link_bond.link_id +_chem_link_bond.atom_1_comp_id +_chem_link_bond.atom_id_1 +_chem_link_bond.atom_2_comp_id +_chem_link_bond.atom_id_2 +_chem_link_bond.type +_chem_link_bond.value_dist +_chem_link_bond.value_dist_esd +TRP-MAN 1 CD1 2 C1 SINGLE 1.506 0.0104 + +loop_ +_chem_link_angle.link_id +_chem_link_angle.atom_1_comp_id +_chem_link_angle.atom_id_1 +_chem_link_angle.atom_2_comp_id +_chem_link_angle.atom_id_2 +_chem_link_angle.atom_3_comp_id +_chem_link_angle.atom_id_3 +_chem_link_angle.value_angle +_chem_link_angle.value_angle_esd +TRP-MAN 1 CG 1 CD1 2 C1 127.900 3.00 +TRP-MAN 1 NE1 1 CD1 2 C1 123.091 3.00 +TRP-MAN 2 C2 2 C1 1 CD1 111.368 3.00 +TRP-MAN 2 O5 2 C1 1 CD1 108.025 2.86 +TRP-MAN 1 CD1 2 C1 2 H1 107.960 1.50 + +loop_ +_chem_link_tor.link_id +_chem_link_tor.id +_chem_link_tor.atom_1_comp_id +_chem_link_tor.atom_id_1 +_chem_link_tor.atom_2_comp_id +_chem_link_tor.atom_id_2 +_chem_link_tor.atom_3_comp_id +_chem_link_tor.atom_id_3 +_chem_link_tor.atom_4_comp_id +_chem_link_tor.atom_id_4 +_chem_link_tor.value_angle +_chem_link_tor.value_angle_esd +_chem_link_tor.period +TRP-MAN sp2_sp3_1 1 CG 1 CD1 2 C1 2 C2 150.000 10.0 6 +TRP-MAN const_22_1 1 CD2 1 CG 1 CD1 2 C1 180.000 0.0 1 +TRP-MAN const_27_1 2 C1 1 CD1 1 NE1 1 CE2 180.000 0.0 1 + +loop_ +_chem_link_chir.link_id +_chem_link_chir.atom_centre_comp_id +_chem_link_chir.atom_id_centre +_chem_link_chir.atom_1_comp_id +_chem_link_chir.atom_id_1 +_chem_link_chir.atom_2_comp_id +_chem_link_chir.atom_id_2 +_chem_link_chir.atom_3_comp_id +_chem_link_chir.atom_id_3 +_chem_link_chir.volume_sign +TRP-MAN 2 C1 2 O5 1 CD1 2 C2 positive + +loop_ +_chem_link_plane.link_id +_chem_link_plane.plane_id +_chem_link_plane.atom_comp_id +_chem_link_plane.atom_id +_chem_link_plane.dist_esd +TRP-MAN plan-2 1 CE2 0.020 +TRP-MAN plan-2 1 CE3 0.020 +TRP-MAN plan-2 1 CZ2 0.020 +TRP-MAN plan-2 2 C1 0.020 +TRP-MAN plan-2 1 CB 0.020 +TRP-MAN plan-2 1 CG 0.020 +TRP-MAN plan-2 1 CD1 0.020 +TRP-MAN plan-2 1 CD2 0.020 +TRP-MAN plan-2 1 HE1 0.020 +TRP-MAN plan-2 1 NE1 0.020 + data_mod_CYSmod1 loop_ _chem_mod_atom.mod_id @@ -12451,3 +12530,133 @@ HISprot2 add plan-1 HD2 0.020 HISprot2 add plan-1 HE1 0.020 HISprot2 add plan-1 ND1 0.020 HISprot2 add plan-1 NE2 0.020 + +data_mod_TRPm1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +TRPm1 delete HD1 . H H 0 +TRPm1 change CD1 . C CR5 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +TRPm1 delete CD1 HD1 single . . . . +TRPm1 change CG CD2 single 1.433 0.0100 1.433 0.0100 +TRPm1 change NE1 HE1 single 0.871 0.0100 1.013 0.0120 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +TRPm1 delete CG CD1 HD1 . . +TRPm1 delete NE1 CD1 HD1 . . +TRPm1 change CB CG CD2 125.104 2.39 +TRPm1 change CD1 CG CD2 107.894 1.77 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +TRPm1 delete plan-2 CB 0.020 +TRPm1 delete plan-2 CD1 0.020 +TRPm1 delete plan-2 CD2 0.020 +TRPm1 delete plan-2 CE2 0.020 +TRPm1 delete plan-2 CE3 0.020 +TRPm1 delete plan-2 CG 0.020 +TRPm1 delete plan-2 CZ2 0.020 +TRPm1 delete plan-2 HD1 0.020 +TRPm1 delete plan-2 HE1 0.020 +TRPm1 delete plan-2 NE1 0.020 + +data_mod_MANm1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +MANm1 delete O1 . O OH1 0 +MANm1 delete HO1 . H H 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +MANm1 delete C1 O1 single . . . . +MANm1 delete O1 HO1 single . . . . +MANm1 change C1 C2 single 1.530 0.0100 1.530 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +MANm1 delete C2 C1 O1 . . +MANm1 delete O1 C1 O5 . . +MANm1 delete O1 C1 H1 . . +MANm1 delete C1 O1 HO1 . . +MANm1 change C2 C1 O5 110.891 3.00 +MANm1 change C1 C2 C3 110.082 3.00 +MANm1 change C1 C2 O2 108.927 3.00 +MANm1 change C1 O5 C5 112.972 2.62 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.id +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +MANm1 delete C2 C1 O1 HO1 . . . 3 +MANm1 delete O5 C1 O1 HO1 . . . 3 +MANm1 delete H1 C1 O1 HO1 . . . 3 +MANm1 change C5 O5 C1 C2 var_ring_1 53.681667 3.0 1 +MANm1 change O5 C1 C2 C3 var_ring_2 -48.384090 3.0 1 +MANm1 change C1 C2 C3 C4 var_ring_3 50.224220 3.0 1 +MANm1 change C2 C3 C4 C5 var_ring_4 -54.215084 3.0 1 +MANm1 change C3 C4 C5 O5 var_ring_5 56.747200 3.0 1 +MANm1 change C4 C5 O5 C1 var_ring_6 -58.120335 3.0 1 + +loop_ +_chem_mod_chir.mod_id +_chem_mod_chir.function +_chem_mod_chir.atom_id_centre +_chem_mod_chir.atom_id_1 +_chem_mod_chir.atom_id_2 +_chem_mod_chir.atom_id_3 +_chem_mod_chir.new_volume_sign +MANm1 delete C1 O5 O1 C2 . diff --git a/list/mon_lib_list.cif b/list/mon_lib_list.cif index a27510022..9afecacb3 100644 --- a/list/mon_lib_list.cif +++ b/list/mon_lib_list.cif @@ -36457,6 +36457,7 @@ pept-LYS . DEL-OXT pept LYS LYSmod5 peptide pept-LYS pept-MDO . DEL-OXT peptide MDO MDOmod2 NON-POLYMER pept-MDO MS6-pept MS6 MS6mod1 NON-POLYMER . MS6mod2 peptide MS6-pept pept-MS6 . DEL-OXT peptide MS6 MS6delNH NON-POLYMER pept-MS6 +TRP-MAN TRP TRPm1 peptide MAN MANm1 pyranose TRP-MAN data_mod_list loop_ @@ -36595,6 +36596,8 @@ ASPprot "Protonation of ASP" ASP peptide GLUprot "Protonation of GLU" GLU peptide HISprot1 HISTIDINE HIS peptide HISprot2 HISTIDINE HIS peptide +TRPm1 TRYPTOPHAN TRP peptide +MANm1 'ALPHA-D-MANNOSE' MAN pyranose data_link_DG9-SER loop_ @@ -42342,6 +42345,82 @@ _chem_mod_atom.new_type_energy _chem_mod_atom.new_partial_charge CYS-SS delete HG . . . .000 +data_link_TRP-MAN +loop_ +_chem_link_bond.link_id +_chem_link_bond.atom_1_comp_id +_chem_link_bond.atom_id_1 +_chem_link_bond.atom_2_comp_id +_chem_link_bond.atom_id_2 +_chem_link_bond.type +_chem_link_bond.value_dist +_chem_link_bond.value_dist_esd +TRP-MAN 1 CD1 2 C1 SINGLE 1.506 0.0104 + +loop_ +_chem_link_angle.link_id +_chem_link_angle.atom_1_comp_id +_chem_link_angle.atom_id_1 +_chem_link_angle.atom_2_comp_id +_chem_link_angle.atom_id_2 +_chem_link_angle.atom_3_comp_id +_chem_link_angle.atom_id_3 +_chem_link_angle.value_angle +_chem_link_angle.value_angle_esd +TRP-MAN 1 CG 1 CD1 2 C1 127.900 3.00 +TRP-MAN 1 NE1 1 CD1 2 C1 123.091 3.00 +TRP-MAN 2 C2 2 C1 1 CD1 111.368 3.00 +TRP-MAN 2 O5 2 C1 1 CD1 108.025 2.86 +TRP-MAN 1 CD1 2 C1 2 H1 107.960 1.50 + +loop_ +_chem_link_tor.link_id +_chem_link_tor.id +_chem_link_tor.atom_1_comp_id +_chem_link_tor.atom_id_1 +_chem_link_tor.atom_2_comp_id +_chem_link_tor.atom_id_2 +_chem_link_tor.atom_3_comp_id +_chem_link_tor.atom_id_3 +_chem_link_tor.atom_4_comp_id +_chem_link_tor.atom_id_4 +_chem_link_tor.value_angle +_chem_link_tor.value_angle_esd +_chem_link_tor.period +TRP-MAN sp2_sp3_1 1 CG 1 CD1 2 C1 2 C2 150.000 10.0 6 +TRP-MAN const_22_1 1 CD2 1 CG 1 CD1 2 C1 180.000 0.0 1 +TRP-MAN const_27_1 2 C1 1 CD1 1 NE1 1 CE2 180.000 0.0 1 + +loop_ +_chem_link_chir.link_id +_chem_link_chir.atom_centre_comp_id +_chem_link_chir.atom_id_centre +_chem_link_chir.atom_1_comp_id +_chem_link_chir.atom_id_1 +_chem_link_chir.atom_2_comp_id +_chem_link_chir.atom_id_2 +_chem_link_chir.atom_3_comp_id +_chem_link_chir.atom_id_3 +_chem_link_chir.volume_sign +TRP-MAN 2 C1 2 O5 1 CD1 2 C2 positive + +loop_ +_chem_link_plane.link_id +_chem_link_plane.plane_id +_chem_link_plane.atom_comp_id +_chem_link_plane.atom_id +_chem_link_plane.dist_esd +TRP-MAN plan-2 1 CE2 0.020 +TRP-MAN plan-2 1 CE3 0.020 +TRP-MAN plan-2 1 CZ2 0.020 +TRP-MAN plan-2 2 C1 0.020 +TRP-MAN plan-2 1 CB 0.020 +TRP-MAN plan-2 1 CG 0.020 +TRP-MAN plan-2 1 CD1 0.020 +TRP-MAN plan-2 1 CD2 0.020 +TRP-MAN plan-2 1 HE1 0.020 +TRP-MAN plan-2 1 NE1 0.020 + data_mod_CYSmod1 loop_ _chem_mod_atom.mod_id @@ -48792,3 +48871,133 @@ HISprot2 add plan-1 HD2 0.020 HISprot2 add plan-1 HE1 0.020 HISprot2 add plan-1 ND1 0.020 HISprot2 add plan-1 NE2 0.020 + +data_mod_TRPm1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +TRPm1 delete HD1 . H H 0 +TRPm1 change CD1 . C CR5 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +TRPm1 delete CD1 HD1 single . . . . +TRPm1 change CG CD2 single 1.433 0.0100 1.433 0.0100 +TRPm1 change NE1 HE1 single 0.871 0.0100 1.013 0.0120 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +TRPm1 delete CG CD1 HD1 . . +TRPm1 delete NE1 CD1 HD1 . . +TRPm1 change CB CG CD2 125.104 2.39 +TRPm1 change CD1 CG CD2 107.894 1.77 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +TRPm1 delete plan-2 CB 0.020 +TRPm1 delete plan-2 CD1 0.020 +TRPm1 delete plan-2 CD2 0.020 +TRPm1 delete plan-2 CE2 0.020 +TRPm1 delete plan-2 CE3 0.020 +TRPm1 delete plan-2 CG 0.020 +TRPm1 delete plan-2 CZ2 0.020 +TRPm1 delete plan-2 HD1 0.020 +TRPm1 delete plan-2 HE1 0.020 +TRPm1 delete plan-2 NE1 0.020 + +data_mod_MANm1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +MANm1 delete O1 . O OH1 0 +MANm1 delete HO1 . H H 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +MANm1 delete C1 O1 single . . . . +MANm1 delete O1 HO1 single . . . . +MANm1 change C1 C2 single 1.530 0.0100 1.530 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +MANm1 delete C2 C1 O1 . . +MANm1 delete O1 C1 O5 . . +MANm1 delete O1 C1 H1 . . +MANm1 delete C1 O1 HO1 . . +MANm1 change C2 C1 O5 110.891 3.00 +MANm1 change C1 C2 C3 110.082 3.00 +MANm1 change C1 C2 O2 108.927 3.00 +MANm1 change C1 O5 C5 112.972 2.62 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.id +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +MANm1 delete C2 C1 O1 HO1 . . . 3 +MANm1 delete O5 C1 O1 HO1 . . . 3 +MANm1 delete H1 C1 O1 HO1 . . . 3 +MANm1 change C5 O5 C1 C2 var_ring_1 53.681667 3.0 1 +MANm1 change O5 C1 C2 C3 var_ring_2 -48.384090 3.0 1 +MANm1 change C1 C2 C3 C4 var_ring_3 50.224220 3.0 1 +MANm1 change C2 C3 C4 C5 var_ring_4 -54.215084 3.0 1 +MANm1 change C3 C4 C5 O5 var_ring_5 56.747200 3.0 1 +MANm1 change C4 C5 O5 C1 var_ring_6 -58.120335 3.0 1 + +loop_ +_chem_mod_chir.mod_id +_chem_mod_chir.function +_chem_mod_chir.atom_id_centre +_chem_mod_chir.atom_id_1 +_chem_mod_chir.atom_id_2 +_chem_mod_chir.atom_id_3 +_chem_mod_chir.new_volume_sign +MANm1 delete C1 O5 O1 C2 .