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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
K7I K7I 'L-alanyl-N-[(1S,2R)-1-benzyl-2-hydro' non-polymer 47 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_K7I
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
K7I O O O 0.000 0.000 0.000 0.000
K7I C C C 0.000 -0.367 0.776 -0.857
K7I CA C CH1 0.000 0.570 1.171 -1.969
K7I HA H H 0.000 0.728 2.258 -1.946
K7I N N NH2 0.000 1.858 0.486 -1.789
K7I HNA H H 0.000 2.718 1.019 -1.730
K7I HN H H 0.000 1.896 -0.525 -1.723
K7I CB C CH3 0.000 -0.037 0.772 -3.314
K7I HBB H H 0.000 0.622 1.050 -4.096
K7I HBA H H 0.000 -0.188 -0.276 -3.338
K7I HB H H 0.000 -0.965 1.265 -3.444
K7I NAN N NH1 0.000 -1.615 1.285 -0.815
K7I HNAN H H 0.000 -1.921 1.931 -1.528
K7I CAU C CH1 0.000 -2.527 0.901 0.266
K7I HAU H H 0.000 -2.350 -0.149 0.539
K7I CAC C CH3 0.000 -2.279 1.794 1.483
K7I HACB H H 0.000 -2.450 2.806 1.220
K7I HACA H H 0.000 -2.937 1.517 2.265
K7I HAC H H 0.000 -1.277 1.679 1.808
K7I CAQ C C 0.000 -3.951 1.066 -0.197
K7I OAF O O 0.000 -4.182 1.464 -1.320
K7I NAO N NH1 0.000 -4.969 0.770 0.636
K7I HNAO H H 0.000 -4.777 0.438 1.570
K7I CAV C CH1 0.000 -6.354 0.930 0.185
K7I HAV H H 0.000 -6.424 0.679 -0.882
K7I CAT C CH1 0.000 -6.795 2.379 0.398
K7I HAT H H 0.000 -6.726 2.631 1.466
K7I CAB C CH3 0.000 -5.886 3.312 -0.406
K7I HABB H H 0.000 -6.190 4.316 -0.259
K7I HABA H H 0.000 -4.884 3.196 -0.081
K7I HAB H H 0.000 -5.953 3.071 -1.435
K7I OAG O OH1 0.000 -8.145 2.535 -0.041
K7I HOAG H H 0.000 -8.206 2.314 -0.980
K7I CAM C CH2 0.000 -7.262 -0.003 0.989
K7I HAM H H 0.000 -8.303 0.181 0.717
K7I HAMA H H 0.000 -7.126 0.188 2.055
K7I CAR C CR6 0.000 -6.907 -1.436 0.685
K7I CAK C CR16 0.000 -5.954 -2.088 1.444
K7I HAK H H 0.000 -5.462 -1.569 2.258
K7I CAL C CR16 0.000 -7.536 -2.098 -0.352
K7I HAL H H 0.000 -8.284 -1.587 -0.946
K7I CAJ C CR16 0.000 -7.210 -3.412 -0.632
K7I HAJ H H 0.000 -7.702 -3.931 -1.445
K7I CAH C CR16 0.000 -6.256 -4.063 0.126
K7I HAH H H 0.000 -6.000 -5.093 -0.093
K7I CAI C CR16 0.000 -5.628 -3.402 1.165
K7I HAI H H 0.000 -4.882 -3.913 1.760
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
K7I O n/a C START
K7I C O NAN .
K7I CA C CB .
K7I HA CA . .
K7I N CA HN .
K7I HNA N . .
K7I HN N . .
K7I CB CA HB .
K7I HBB CB . .
K7I HBA CB . .
K7I HB CB . .
K7I NAN C CAU .
K7I HNAN NAN . .
K7I CAU NAN CAQ .
K7I HAU CAU . .
K7I CAC CAU HAC .
K7I HACB CAC . .
K7I HACA CAC . .
K7I HAC CAC . .
K7I CAQ CAU NAO .
K7I OAF CAQ . .
K7I NAO CAQ CAV .
K7I HNAO NAO . .
K7I CAV NAO CAM .
K7I HAV CAV . .
K7I CAT CAV OAG .
K7I HAT CAT . .
K7I CAB CAT HAB .
K7I HABB CAB . .
K7I HABA CAB . .
K7I HAB CAB . .
K7I OAG CAT HOAG .
K7I HOAG OAG . .
K7I CAM CAV CAR .
K7I HAM CAM . .
K7I HAMA CAM . .
K7I CAR CAM CAL .
K7I CAK CAR HAK .
K7I HAK CAK . .
K7I CAL CAR CAJ .
K7I HAL CAL . .
K7I CAJ CAL CAH .
K7I HAJ CAJ . .
K7I CAH CAJ CAI .
K7I HAH CAH . .
K7I CAI CAH HAI .
K7I HAI CAI . END
K7I CAK CAI . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
K7I CAK CAI double 1.390 0.020
K7I CAK CAR single 1.390 0.020
K7I CAI CAH single 1.390 0.020
K7I CAH CAJ double 1.390 0.020
K7I CAJ CAL single 1.390 0.020
K7I CAL CAR double 1.390 0.020
K7I CAR CAM single 1.511 0.020
K7I CAM CAV single 1.524 0.020
K7I CAV NAO single 1.450 0.020
K7I CAT CAV single 1.524 0.020
K7I OAG CAT single 1.432 0.020
K7I NAO CAQ single 1.330 0.020
K7I OAF CAQ double 1.220 0.020
K7I CAQ CAU single 1.500 0.020
K7I CAC CAU single 1.524 0.020
K7I CAU NAN single 1.450 0.020
K7I NAN C single 1.330 0.020
K7I C O double 1.220 0.020
K7I CA C single 1.500 0.020
K7I CB CA single 1.524 0.020
K7I N CA single 1.450 0.020
K7I CAB CAT single 1.524 0.020
K7I HAK CAK single 1.083 0.020
K7I HAI CAI single 1.083 0.020
K7I HAH CAH single 1.083 0.020
K7I HAJ CAJ single 1.083 0.020
K7I HAL CAL single 1.083 0.020
K7I HAM CAM single 1.092 0.020
K7I HAMA CAM single 1.092 0.020
K7I HAV CAV single 1.099 0.020
K7I HOAG OAG single 0.967 0.020
K7I HNAO NAO single 1.010 0.020
K7I HAU CAU single 1.099 0.020
K7I HAC CAC single 1.059 0.020
K7I HACA CAC single 1.059 0.020
K7I HACB CAC single 1.059 0.020
K7I HNAN NAN single 1.010 0.020
K7I HA CA single 1.099 0.020
K7I HB CB single 1.059 0.020
K7I HBA CB single 1.059 0.020
K7I HBB CB single 1.059 0.020
K7I HN N single 1.010 0.020
K7I HNA N single 1.010 0.020
K7I HAT CAT single 1.099 0.020
K7I HAB CAB single 1.059 0.020
K7I HABA CAB single 1.059 0.020
K7I HABB CAB single 1.059 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
K7I O C CA 120.500 3.000
K7I O C NAN 123.000 3.000
K7I CA C NAN 116.500 3.000
K7I C CA HA 108.810 3.000
K7I C CA N 109.470 3.000
K7I C CA CB 109.470 3.000
K7I HA CA N 109.470 3.000
K7I HA CA CB 108.340 3.000
K7I N CA CB 109.470 3.000
K7I CA N HNA 120.000 3.000
K7I CA N HN 120.000 3.000
K7I HNA N HN 120.000 3.000
K7I CA CB HBB 109.470 3.000
K7I CA CB HBA 109.470 3.000
K7I CA CB HB 109.470 3.000
K7I HBB CB HBA 109.470 3.000
K7I HBB CB HB 109.470 3.000
K7I HBA CB HB 109.470 3.000
K7I C NAN HNAN 120.000 3.000
K7I C NAN CAU 121.500 3.000
K7I HNAN NAN CAU 118.500 3.000
K7I NAN CAU HAU 108.550 3.000
K7I NAN CAU CAC 110.000 3.000
K7I NAN CAU CAQ 111.600 3.000
K7I HAU CAU CAC 108.340 3.000
K7I HAU CAU CAQ 108.810 3.000
K7I CAC CAU CAQ 109.470 3.000
K7I CAU CAC HACB 109.470 3.000
K7I CAU CAC HACA 109.470 3.000
K7I CAU CAC HAC 109.470 3.000
K7I HACB CAC HACA 109.470 3.000
K7I HACB CAC HAC 109.470 3.000
K7I HACA CAC HAC 109.470 3.000
K7I CAU CAQ OAF 120.500 3.000
K7I CAU CAQ NAO 116.500 3.000
K7I OAF CAQ NAO 123.000 3.000
K7I CAQ NAO HNAO 120.000 3.000
K7I CAQ NAO CAV 121.500 3.000
K7I HNAO NAO CAV 118.500 3.000
K7I NAO CAV HAV 108.550 3.000
K7I NAO CAV CAT 110.000 3.000
K7I NAO CAV CAM 110.000 3.000
K7I HAV CAV CAT 108.340 3.000
K7I HAV CAV CAM 108.340 3.000
K7I CAT CAV CAM 111.000 3.000
K7I CAV CAT HAT 108.340 3.000
K7I CAV CAT CAB 111.000 3.000
K7I CAV CAT OAG 109.470 3.000
K7I HAT CAT CAB 108.340 3.000
K7I HAT CAT OAG 109.470 3.000
K7I CAB CAT OAG 109.470 3.000
K7I CAT CAB HABB 109.470 3.000
K7I CAT CAB HABA 109.470 3.000
K7I CAT CAB HAB 109.470 3.000
K7I HABB CAB HABA 109.470 3.000
K7I HABB CAB HAB 109.470 3.000
K7I HABA CAB HAB 109.470 3.000
K7I CAT OAG HOAG 109.470 3.000
K7I CAV CAM HAM 109.470 3.000
K7I CAV CAM HAMA 109.470 3.000
K7I CAV CAM CAR 109.470 3.000
K7I HAM CAM HAMA 107.900 3.000
K7I HAM CAM CAR 109.470 3.000
K7I HAMA CAM CAR 109.470 3.000
K7I CAM CAR CAK 120.000 3.000
K7I CAM CAR CAL 120.000 3.000
K7I CAK CAR CAL 120.000 3.000
K7I CAR CAK HAK 120.000 3.000
K7I CAR CAK CAI 120.000 3.000
K7I HAK CAK CAI 120.000 3.000
K7I CAR CAL HAL 120.000 3.000
K7I CAR CAL CAJ 120.000 3.000
K7I HAL CAL CAJ 120.000 3.000
K7I CAL CAJ HAJ 120.000 3.000
K7I CAL CAJ CAH 120.000 3.000
K7I HAJ CAJ CAH 120.000 3.000
K7I CAJ CAH HAH 120.000 3.000
K7I CAJ CAH CAI 120.000 3.000
K7I HAH CAH CAI 120.000 3.000
K7I CAH CAI HAI 120.000 3.000
K7I CAH CAI CAK 120.000 3.000
K7I HAI CAI CAK 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
K7I var_1 O C CA CB 119.978 20.000 3
K7I var_2 C CA N HN 56.068 20.000 1
K7I var_3 C CA CB HB 59.951 20.000 3
K7I CONST_1 O C NAN CAU 0.000 0.000 0
K7I var_4 C NAN CAU CAQ -155.004 20.000 3
K7I var_5 NAN CAU CAC HAC -59.967 20.000 3
K7I var_6 NAN CAU CAQ NAO 179.995 20.000 3
K7I CONST_2 CAU CAQ NAO CAV 180.000 0.000 0
K7I var_7 CAQ NAO CAV CAM 154.977 20.000 3
K7I var_8 NAO CAV CAT OAG 179.995 20.000 3
K7I var_9 CAV CAT CAB HAB 60.029 20.000 3
K7I var_10 CAV CAT OAG HOAG -60.038 20.000 1
K7I var_11 NAO CAV CAM CAR -64.981 20.000 3
K7I var_12 CAV CAM CAR CAL -90.068 20.000 2
K7I CONST_3 CAM CAR CAK CAI 180.000 0.000 0
K7I CONST_4 CAR CAK CAI CAH 0.000 0.000 0
K7I CONST_5 CAM CAR CAL CAJ 180.000 0.000 0
K7I CONST_6 CAR CAL CAJ CAH 0.000 0.000 0
K7I CONST_7 CAL CAJ CAH CAI 0.000 0.000 0
K7I CONST_8 CAJ CAH CAI CAK 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
K7I chir_01 CAV CAM NAO CAT positiv
K7I chir_02 CAU CAQ CAC NAN positiv
K7I chir_03 CA C CB N positiv
K7I chir_04 CAT CAV OAG CAB positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
K7I plan-1 CAK 0.020
K7I plan-1 CAI 0.020
K7I plan-1 CAR 0.020
K7I plan-1 HAK 0.020
K7I plan-1 CAH 0.020
K7I plan-1 CAJ 0.020
K7I plan-1 CAL 0.020
K7I plan-1 HAI 0.020
K7I plan-1 HAH 0.020
K7I plan-1 HAJ 0.020
K7I plan-1 HAL 0.020
K7I plan-1 CAM 0.020
K7I plan-2 NAO 0.020
K7I plan-2 CAV 0.020
K7I plan-2 CAQ 0.020
K7I plan-2 HNAO 0.020
K7I plan-3 CAQ 0.020
K7I plan-3 NAO 0.020
K7I plan-3 OAF 0.020
K7I plan-3 CAU 0.020
K7I plan-3 HNAO 0.020
K7I plan-4 NAN 0.020
K7I plan-4 CAU 0.020
K7I plan-4 C 0.020
K7I plan-4 HNAN 0.020
K7I plan-5 C 0.020
K7I plan-5 NAN 0.020
K7I plan-5 O 0.020
K7I plan-5 CA 0.020
K7I plan-5 HNAN 0.020
K7I plan-6 N 0.020
K7I plan-6 CA 0.020
K7I plan-6 HN 0.020
K7I plan-6 HNA 0.020
# ------------------------------------------------------
|
