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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
AMJ AMJ 'N~2~-acetyl-N-benzyl-O-methyl-L-seri' non-polymer 36 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AMJ
#
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
AMJ OAC O O 0.000 0.000 0.000 0.000
AMJ CAO C C 0.000 -0.309 -0.015 1.173
AMJ CAB C CH3 0.000 0.757 0.068 2.234
AMJ HABB H H 0.000 1.580 0.625 1.867
AMJ HABA H H 0.000 0.364 0.546 3.095
AMJ HAB H H 0.000 1.079 -0.908 2.490
AMJ N N NH1 0.000 -1.606 -0.105 1.526
AMJ HN H H 0.000 -1.863 -0.118 2.503
AMJ CA C CH1 0.000 -2.643 -0.185 0.495
AMJ HA H H 0.000 -2.347 0.426 -0.370
AMJ CB C CH2 0.000 -2.814 -1.641 0.056
AMJ HB H H 0.000 -1.849 -2.040 -0.265
AMJ HBA H H 0.000 -3.521 -1.690 -0.775
AMJ OAN O O2 0.000 -3.308 -2.414 1.151
AMJ CAA C CH3 0.000 -3.505 -3.795 0.846
AMJ HAAB H H 0.000 -2.583 -4.227 0.551
AMJ HAAA H H 0.000 -3.871 -4.298 1.703
AMJ HAA H H 0.000 -4.205 -3.887 0.057
AMJ C C C 0.000 -3.947 0.327 1.051
AMJ O O O 0.000 -4.004 0.722 2.197
AMJ NAL N NH1 0.000 -5.050 0.343 0.277
AMJ HNAL H H 0.000 -5.002 0.015 -0.677
AMJ CAJ C CH2 0.000 -6.318 0.835 0.820
AMJ HAJ H H 0.000 -6.199 1.875 1.134
AMJ HAJA H H 0.000 -6.606 0.227 1.680
AMJ CAQ C CR6 0.000 -7.386 0.748 -0.240
AMJ CAH C CR16 0.000 -8.148 -0.399 -0.359
AMJ HAH H H 0.000 -7.978 -1.235 0.308
AMJ CAF C CR16 0.000 -9.128 -0.479 -1.330
AMJ HAF H H 0.000 -9.725 -1.378 -1.424
AMJ CAI C CR16 0.000 -7.603 1.814 -1.093
AMJ HAI H H 0.000 -7.006 2.712 -0.999
AMJ CAG C CR16 0.000 -8.583 1.734 -2.065
AMJ HAG H H 0.000 -8.752 2.568 -2.734
AMJ CAE C CR16 0.000 -9.347 0.587 -2.183
AMJ HAE H H 0.000 -10.116 0.524 -2.942
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
AMJ OAC n/a CAO START
AMJ CAO OAC N .
AMJ CAB CAO HAB .
AMJ HABB CAB . .
AMJ HABA CAB . .
AMJ HAB CAB . .
AMJ N CAO CA .
AMJ HN N . .
AMJ CA N C .
AMJ HA CA . .
AMJ CB CA OAN .
AMJ HB CB . .
AMJ HBA CB . .
AMJ OAN CB CAA .
AMJ CAA OAN HAA .
AMJ HAAB CAA . .
AMJ HAAA CAA . .
AMJ HAA CAA . .
AMJ C CA NAL .
AMJ O C . .
AMJ NAL C CAJ .
AMJ HNAL NAL . .
AMJ CAJ NAL CAQ .
AMJ HAJ CAJ . .
AMJ HAJA CAJ . .
AMJ CAQ CAJ CAI .
AMJ CAH CAQ CAF .
AMJ HAH CAH . .
AMJ CAF CAH HAF .
AMJ HAF CAF . .
AMJ CAI CAQ CAG .
AMJ HAI CAI . .
AMJ CAG CAI CAE .
AMJ HAG CAG . .
AMJ CAE CAG HAE .
AMJ HAE CAE . END
AMJ CAE CAF . 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
AMJ O C double 1.220 0.020
AMJ C CA single 1.500 0.020
AMJ NAL C single 1.330 0.020
AMJ CA N single 1.450 0.020
AMJ N CAO single 1.330 0.020
AMJ CB CA single 1.524 0.020
AMJ OAN CB single 1.426 0.020
AMJ CAA OAN single 1.426 0.020
AMJ CAB CAO single 1.500 0.020
AMJ CAO OAC double 1.220 0.020
AMJ CAE CAF double 1.390 0.020
AMJ CAE CAG single 1.390 0.020
AMJ CAF CAH single 1.390 0.020
AMJ CAG CAI double 1.390 0.020
AMJ CAH CAQ double 1.390 0.020
AMJ CAI CAQ single 1.390 0.020
AMJ CAJ NAL single 1.450 0.020
AMJ CAQ CAJ single 1.511 0.020
AMJ HN N single 1.010 0.020
AMJ HA CA single 1.099 0.020
AMJ HB CB single 1.092 0.020
AMJ HBA CB single 1.092 0.020
AMJ HAA CAA single 1.059 0.020
AMJ HAAA CAA single 1.059 0.020
AMJ HAAB CAA single 1.059 0.020
AMJ HAB CAB single 1.059 0.020
AMJ HABA CAB single 1.059 0.020
AMJ HABB CAB single 1.059 0.020
AMJ HAE CAE single 1.083 0.020
AMJ HAF CAF single 1.083 0.020
AMJ HAG CAG single 1.083 0.020
AMJ HAH CAH single 1.083 0.020
AMJ HAI CAI single 1.083 0.020
AMJ HAJ CAJ single 1.092 0.020
AMJ HAJA CAJ single 1.092 0.020
AMJ HNAL NAL single 1.010 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
AMJ OAC CAO CAB 123.000 3.000
AMJ OAC CAO N 123.000 3.000
AMJ CAB CAO N 116.500 3.000
AMJ CAO CAB HABB 109.470 3.000
AMJ CAO CAB HABA 109.470 3.000
AMJ CAO CAB HAB 109.470 3.000
AMJ HABB CAB HABA 109.470 3.000
AMJ HABB CAB HAB 109.470 3.000
AMJ HABA CAB HAB 109.470 3.000
AMJ CAO N HN 120.000 3.000
AMJ CAO N CA 121.500 3.000
AMJ HN N CA 118.500 3.000
AMJ N CA HA 108.550 3.000
AMJ N CA CB 110.000 3.000
AMJ N CA C 111.600 3.000
AMJ HA CA CB 108.340 3.000
AMJ HA CA C 108.810 3.000
AMJ CB CA C 109.470 3.000
AMJ CA CB HB 109.470 3.000
AMJ CA CB HBA 109.470 3.000
AMJ CA CB OAN 109.470 3.000
AMJ HB CB HBA 107.900 3.000
AMJ HB CB OAN 109.470 3.000
AMJ HBA CB OAN 109.470 3.000
AMJ CB OAN CAA 111.800 3.000
AMJ OAN CAA HAAB 109.470 3.000
AMJ OAN CAA HAAA 109.470 3.000
AMJ OAN CAA HAA 109.470 3.000
AMJ HAAB CAA HAAA 109.470 3.000
AMJ HAAB CAA HAA 109.470 3.000
AMJ HAAA CAA HAA 109.470 3.000
AMJ CA C O 120.500 3.000
AMJ CA C NAL 116.500 3.000
AMJ O C NAL 123.000 3.000
AMJ C NAL HNAL 120.000 3.000
AMJ C NAL CAJ 121.500 3.000
AMJ HNAL NAL CAJ 118.500 3.000
AMJ NAL CAJ HAJ 109.470 3.000
AMJ NAL CAJ HAJA 109.470 3.000
AMJ NAL CAJ CAQ 109.500 3.000
AMJ HAJ CAJ HAJA 107.900 3.000
AMJ HAJ CAJ CAQ 109.470 3.000
AMJ HAJA CAJ CAQ 109.470 3.000
AMJ CAJ CAQ CAH 120.000 3.000
AMJ CAJ CAQ CAI 120.000 3.000
AMJ CAH CAQ CAI 120.000 3.000
AMJ CAQ CAH HAH 120.000 3.000
AMJ CAQ CAH CAF 120.000 3.000
AMJ HAH CAH CAF 120.000 3.000
AMJ CAH CAF HAF 120.000 3.000
AMJ CAH CAF CAE 120.000 3.000
AMJ HAF CAF CAE 120.000 3.000
AMJ CAQ CAI HAI 120.000 3.000
AMJ CAQ CAI CAG 120.000 3.000
AMJ HAI CAI CAG 120.000 3.000
AMJ CAI CAG HAG 120.000 3.000
AMJ CAI CAG CAE 120.000 3.000
AMJ HAG CAG CAE 120.000 3.000
AMJ CAG CAE HAE 120.000 3.000
AMJ CAG CAE CAF 120.000 3.000
AMJ HAE CAE CAF 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
AMJ var_1 OAC CAO CAB HAB -89.998 20.000 1
AMJ CONST_1 OAC CAO N CA 0.000 0.000 0
AMJ var_2 CAO N CA C -155.010 20.000 3
AMJ var_3 N CA CB OAN 64.980 20.000 3
AMJ var_4 CA CB OAN CAA -179.998 20.000 1
AMJ var_5 CB OAN CAA HAA -59.979 20.000 1
AMJ var_6 N CA C NAL -179.697 20.000 3
AMJ CONST_2 CA C NAL CAJ 180.000 0.000 0
AMJ var_7 C NAL CAJ CAQ 179.985 20.000 3
AMJ var_8 NAL CAJ CAQ CAI -90.009 20.000 2
AMJ CONST_3 CAJ CAQ CAH CAF 180.000 0.000 0
AMJ CONST_4 CAQ CAH CAF CAE 0.000 0.000 0
AMJ CONST_5 CAJ CAQ CAI CAG 180.000 0.000 0
AMJ CONST_6 CAQ CAI CAG CAE 0.000 0.000 0
AMJ CONST_7 CAI CAG CAE CAF 0.000 0.000 0
AMJ CONST_8 CAG CAE CAF CAH 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
AMJ chir_01 CA C N CB negativ
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
AMJ plan-1 C 0.020
AMJ plan-1 O 0.020
AMJ plan-1 CA 0.020
AMJ plan-1 NAL 0.020
AMJ plan-1 HNAL 0.020
AMJ plan-2 N 0.020
AMJ plan-2 CA 0.020
AMJ plan-2 CAO 0.020
AMJ plan-2 HN 0.020
AMJ plan-3 CAE 0.020
AMJ plan-3 CAF 0.020
AMJ plan-3 CAG 0.020
AMJ plan-3 HAE 0.020
AMJ plan-3 CAH 0.020
AMJ plan-3 CAI 0.020
AMJ plan-3 CAQ 0.020
AMJ plan-3 HAF 0.020
AMJ plan-3 HAG 0.020
AMJ plan-3 HAH 0.020
AMJ plan-3 HAI 0.020
AMJ plan-3 CAJ 0.020
AMJ plan-4 NAL 0.020
AMJ plan-4 C 0.020
AMJ plan-4 CAJ 0.020
AMJ plan-4 HNAL 0.020
AMJ plan-5 CAO 0.020
AMJ plan-5 N 0.020
AMJ plan-5 CAB 0.020
AMJ plan-5 OAC 0.020
AMJ plan-5 HN 0.020
# ------------------------------------------------------
|
