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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
KOR KOR 'L-HOMOCYSTEINE-S-N-S-L-CYSTEINE ' peptide 30 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KOR
#
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
KOR N N NH2 0.000 0.000 0.000 0.000
KOR HN1 H H 0.000 0.732 0.265 -0.648
KOR HN2 H H 0.000 -0.146 0.548 0.839
KOR CA C CH1 0.000 -0.840 -1.167 -0.274
KOR HA H H 0.000 -0.645 -1.947 0.475
KOR CB C CH2 0.000 -2.315 -0.774 -0.232
KOR HB3 H H 0.000 -2.485 0.003 -0.980
KOR HB2 H H 0.000 -2.536 -0.376 0.761
KOR SAE S S3 0.000 -3.395 -2.188 -0.571
KOR OAA O O 0.000 -3.179 -3.192 0.525
KOR NAF N NH1 0.000 -4.792 -1.292 -0.417
KOR HNAF H H 0.000 -4.824 -0.288 -0.312
KOR SAG S S2 0.000 -6.119 -2.279 -0.460
KOR CAH C CH2 0.000 -7.374 -1.077 0.071
KOR HAH3 H H 0.000 -7.393 -0.247 -0.638
KOR HAH2 H H 0.000 -7.110 -0.702 1.062
KOR CAI C CH2 0.000 -8.754 -1.737 0.124
KOR HAI3 H H 0.000 -8.690 -2.569 0.828
KOR HAI2 H H 0.000 -8.969 -2.123 -0.875
KOR CAJ C CH1 0.000 -9.875 -0.782 0.558
KOR HAJ H H 0.000 -10.788 -1.387 0.651
KOR NAK N NH2 0.000 -10.139 0.218 -0.444
KOR HAK2 H H 0.000 -9.558 0.269 -1.267
KOR HAK1 H H 0.000 -10.904 0.863 -0.320
KOR CAN C C 0.000 -9.611 -0.174 1.928
KOR OAO O OC -0.500 -9.432 -1.010 2.841
KOR OAQ O OC -0.500 -9.528 1.058 2.125
KOR C C C 0.000 -0.441 -1.669 -1.647
KOR O O OC -0.500 -0.069 -0.956 -2.605
KOR OXT O OC -0.500 -0.554 -2.913 -1.717
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
KOR N n/a CA START
KOR HN1 N . .
KOR HN2 N . .
KOR CA N C .
KOR HA CA . .
KOR CB CA SAE .
KOR HB3 CB . .
KOR HB2 CB . .
KOR SAE CB NAF .
KOR OAA SAE . .
KOR NAF SAE SAG .
KOR HNAF NAF . .
KOR SAG NAF CAH .
KOR CAH SAG CAI .
KOR HAH3 CAH . .
KOR HAH2 CAH . .
KOR CAI CAH CAJ .
KOR HAI3 CAI . .
KOR HAI2 CAI . .
KOR CAJ CAI CAN .
KOR HAJ CAJ . .
KOR NAK CAJ HAK1 .
KOR HAK2 NAK . .
KOR HAK1 NAK . .
KOR CAN CAJ OAQ .
KOR OAO CAN . .
KOR OAQ CAN . .
KOR C CA . END
KOR O C . .
KOR OXT C . .
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
KOR OAO CAN deloc 1.250 0.020
KOR OAQ CAN deloc 1.250 0.020
KOR CAN CAJ single 1.500 0.020
KOR NAK CAJ single 1.450 0.020
KOR CAJ CAI single 1.524 0.020
KOR HAJ CAJ single 1.099 0.020
KOR CAI CAH single 1.524 0.020
KOR HAI3 CAI single 1.092 0.020
KOR HAI2 CAI single 1.092 0.020
KOR O C deloc 1.250 0.020
KOR OXT C deloc 1.250 0.020
KOR C CA single 1.500 0.020
KOR CA N single 1.450 0.020
KOR OAA SAE double 1.480 0.020
KOR CAH SAG single 1.762 0.020
KOR HAH3 CAH single 1.092 0.020
KOR HAH2 CAH single 1.092 0.020
KOR SAG NAF single 1.700 0.020
KOR NAF SAE single 1.645 0.020
KOR SAE CB single 1.707 0.020
KOR CB CA single 1.524 0.020
KOR HB3 CB single 1.092 0.020
KOR HB2 CB single 1.092 0.020
KOR HA CA single 1.099 0.020
KOR HAK1 NAK single 1.010 0.020
KOR HAK2 NAK single 1.010 0.020
KOR HN1 N single 1.010 0.020
KOR HN2 N single 1.010 0.020
KOR HNAF NAF 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
KOR HN1 N HN2 120.000 3.000
KOR HN1 N CA 120.000 3.000
KOR HN2 N CA 120.000 3.000
KOR N CA HA 109.470 3.000
KOR N CA CB 109.470 3.000
KOR N CA C 109.470 3.000
KOR HA CA CB 108.340 3.000
KOR HA CA C 108.810 3.000
KOR CB CA C 109.470 3.000
KOR CA CB HB3 109.470 3.000
KOR CA CB HB2 109.470 3.000
KOR CA CB SAE 109.500 3.000
KOR HB3 CB HB2 107.900 3.000
KOR HB3 CB SAE 109.500 3.000
KOR HB2 CB SAE 109.500 3.000
KOR CB SAE OAA 107.432 3.000
KOR CB SAE NAF 93.613 3.000
KOR OAA SAE NAF 114.336 3.000
KOR SAE NAF HNAF 120.000 3.000
KOR SAE NAF SAG 120.000 3.000
KOR HNAF NAF SAG 120.000 3.000
KOR NAF SAG CAH 98.692 3.000
KOR SAG CAH HAH3 109.500 3.000
KOR SAG CAH HAH2 109.500 3.000
KOR SAG CAH CAI 109.500 3.000
KOR HAH3 CAH HAH2 107.900 3.000
KOR HAH3 CAH CAI 109.470 3.000
KOR HAH2 CAH CAI 109.470 3.000
KOR CAH CAI HAI3 109.470 3.000
KOR CAH CAI HAI2 109.470 3.000
KOR CAH CAI CAJ 111.000 3.000
KOR HAI3 CAI HAI2 107.900 3.000
KOR HAI3 CAI CAJ 109.470 3.000
KOR HAI2 CAI CAJ 109.470 3.000
KOR CAI CAJ HAJ 108.340 3.000
KOR CAI CAJ NAK 109.470 3.000
KOR CAI CAJ CAN 109.470 3.000
KOR HAJ CAJ NAK 109.470 3.000
KOR HAJ CAJ CAN 108.810 3.000
KOR NAK CAJ CAN 109.470 3.000
KOR CAJ NAK HAK2 120.000 3.000
KOR CAJ NAK HAK1 120.000 3.000
KOR HAK2 NAK HAK1 120.000 3.000
KOR CAJ CAN OAO 118.500 3.000
KOR CAJ CAN OAQ 118.500 3.000
KOR OAO CAN OAQ 123.000 3.000
KOR CA C O 118.500 3.000
KOR CA C OXT 118.500 3.000
KOR O C OXT 123.000 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
KOR var_1 HN2 N CA C 175.000 20.000 1
KOR var_2 N CA CB SAE 179.821 20.000 3
KOR var_3 CA CB SAE NAF -179.989 20.000 1
KOR var_4 CB SAE NAF SAG -172.371 20.000 1
KOR var_5 SAE NAF SAG CAH 168.786 20.000 1
KOR var_6 NAF SAG CAH CAI 179.988 20.000 1
KOR var_7 SAG CAH CAI CAJ -179.684 20.000 3
KOR var_8 CAH CAI CAJ CAN -58.145 20.000 3
KOR var_9 CAI CAJ NAK HAK1 175.000 20.000 1
KOR var_10 CAI CAJ CAN OAQ 121.306 20.000 3
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
KOR chir_01 CAJ CAN NAK CAI negativ
KOR chir_02 SAE OAA NAF CB negativ
KOR chir_03 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
KOR plan-1 CAN 0.020
KOR plan-1 OAO 0.020
KOR plan-1 OAQ 0.020
KOR plan-1 CAJ 0.020
KOR plan-2 NAK 0.020
KOR plan-2 CAJ 0.020
KOR plan-2 HAK1 0.020
KOR plan-2 HAK2 0.020
KOR plan-3 C 0.020
KOR plan-3 O 0.020
KOR plan-3 OXT 0.020
KOR plan-3 CA 0.020
KOR plan-4 N 0.020
KOR plan-4 CA 0.020
KOR plan-4 HN1 0.020
KOR plan-4 HN2 0.020
KOR plan-5 NAF 0.020
KOR plan-5 SAG 0.020
KOR plan-5 SAE 0.020
KOR plan-5 HNAF 0.020
# ------------------------------------------------------
|
