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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
DRK DRK '3-({[(3S)-3,4-dihydroxybutyl]oxy}ami' non-polymer 46 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DRK
#
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
DRK OAA O O 0.000 0.000 0.000 0.000
DRK CAS C CR5 0.000 -0.748 0.512 -0.817
DRK CAV C CR5 0.000 -2.144 0.082 -1.122
DRK CAZ C CR56 0.000 -2.592 1.022 -2.165
DRK CAK C CR16 0.000 -3.778 1.174 -2.877
DRK HAK H H 0.000 -4.613 0.509 -2.692
DRK CAG C CR16 0.000 -3.887 2.178 -3.820
DRK HAG H H 0.000 -4.809 2.299 -4.376
DRK CAE C CR16 0.000 -2.820 3.030 -4.058
DRK HAE H H 0.000 -2.916 3.813 -4.799
DRK CAH C CR16 0.000 -1.635 2.893 -3.361
DRK HAH H H 0.000 -0.810 3.566 -3.559
DRK CAW C CR56 0.000 -1.500 1.886 -2.402
DRK NAP N NRD5 0.000 -0.463 1.542 -1.592
DRK CAT C CR5 0.000 -2.856 -0.958 -0.554
DRK CAU C CR5 0.000 -3.453 -0.973 0.790
DRK CAY C CR56 0.000 -4.080 -2.237 0.930
DRK CAJ C CR16 0.000 -4.805 -2.824 1.979
DRK HAJ H H 0.000 -4.973 -2.274 2.897
DRK CAF C CR16 0.000 -5.300 -4.089 1.839
DRK HAF H H 0.000 -5.859 -4.540 2.649
DRK CAD C CR16 0.000 -5.091 -4.801 0.666
DRK HAD H H 0.000 -5.490 -5.803 0.569
DRK CAI C CR16 0.000 -4.380 -4.244 -0.379
DRK HAI H H 0.000 -4.223 -4.809 -1.289
DRK CAX C CR56 0.000 -3.866 -2.957 -0.262
DRK NAQ N NR15 0.000 -3.132 -2.177 -1.141
DRK HNAQ H H 0.000 -2.834 -2.466 -2.094
DRK NAO N NH1 0.000 -3.419 0.028 1.710
DRK HNAO H H 0.000 -2.668 0.698 1.799
DRK OAR O O2 0.000 -4.614 0.006 2.552
DRK CAM C CH2 0.000 -4.644 1.034 3.545
DRK HAM H H 0.000 -4.609 2.011 3.057
DRK HAMA H H 0.000 -3.782 0.927 4.205
DRK CAN C CH2 0.000 -5.933 0.917 4.362
DRK HAN H H 0.000 -5.967 -0.061 4.848
DRK HANA H H 0.000 -6.794 1.023 3.700
DRK CBA C CH1 0.000 -5.965 2.017 5.425
DRK HBA H H 0.000 -5.841 2.997 4.942
DRK OAC O OH1 0.000 -4.904 1.809 6.359
DRK HOAC H H 0.000 -5.014 0.947 6.783
DRK CAL C CH2 0.000 -7.306 1.977 6.160
DRK HAL H H 0.000 -7.391 1.039 6.711
DRK HALA H H 0.000 -8.120 2.047 5.435
DRK OAB O OH1 0.000 -7.383 3.076 7.071
DRK HOAB H H 0.000 -8.231 3.050 7.535
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
DRK OAA n/a CAS START
DRK CAS OAA CAV .
DRK CAV CAS CAT .
DRK CAZ CAV CAW .
DRK CAK CAZ CAG .
DRK HAK CAK . .
DRK CAG CAK CAE .
DRK HAG CAG . .
DRK CAE CAG CAH .
DRK HAE CAE . .
DRK CAH CAE HAH .
DRK HAH CAH . .
DRK CAW CAZ NAP .
DRK NAP CAW . .
DRK CAT CAV CAU .
DRK CAU CAT NAO .
DRK CAY CAU CAX .
DRK CAJ CAY CAF .
DRK HAJ CAJ . .
DRK CAF CAJ CAD .
DRK HAF CAF . .
DRK CAD CAF CAI .
DRK HAD CAD . .
DRK CAI CAD HAI .
DRK HAI CAI . .
DRK CAX CAY NAQ .
DRK NAQ CAX HNAQ .
DRK HNAQ NAQ . .
DRK NAO CAU OAR .
DRK HNAO NAO . .
DRK OAR NAO CAM .
DRK CAM OAR CAN .
DRK HAM CAM . .
DRK HAMA CAM . .
DRK CAN CAM CBA .
DRK HAN CAN . .
DRK HANA CAN . .
DRK CBA CAN CAL .
DRK HBA CBA . .
DRK OAC CBA HOAC .
DRK HOAC OAC . .
DRK CAL CBA OAB .
DRK HAL CAL . .
DRK HALA CAL . .
DRK OAB CAL HOAB .
DRK HOAB OAB . END
DRK CAS NAP . ADD
DRK CAW CAH . ADD
DRK CAT NAQ . ADD
DRK CAX 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
DRK CAS OAA double 1.285 0.020
DRK CAS NAP single 1.350 0.020
DRK NAP CAW double 1.350 0.020
DRK CAW CAH single 1.390 0.020
DRK CAH CAE double 1.390 0.020
DRK HAH CAH single 1.083 0.020
DRK HAE CAE single 1.083 0.020
DRK CAE CAG single 1.390 0.020
DRK HAG CAG single 1.083 0.020
DRK CAG CAK double 1.390 0.020
DRK HAK CAK single 1.083 0.020
DRK CAW CAZ single 1.490 0.020
DRK CAK CAZ single 1.390 0.020
DRK CAV CAS single 1.490 0.020
DRK CAZ CAV double 1.490 0.020
DRK CAT CAV single 1.490 0.020
DRK CAT NAQ single 1.340 0.020
DRK HNAQ NAQ single 1.040 0.020
DRK NAQ CAX single 1.340 0.020
DRK CAX CAY single 1.490 0.020
DRK CAX CAI double 1.390 0.020
DRK HAI CAI single 1.083 0.020
DRK CAI CAD single 1.390 0.020
DRK CAD CAF double 1.390 0.020
DRK HAD CAD single 1.083 0.020
DRK CAF CAJ single 1.390 0.020
DRK HAF CAF single 1.083 0.020
DRK CAJ CAY double 1.390 0.020
DRK HAJ CAJ single 1.083 0.020
DRK CAY CAU single 1.490 0.020
DRK CAU CAT double 1.490 0.020
DRK NAO CAU single 1.350 0.020
DRK HNAO NAO single 1.010 0.020
DRK OAR NAO single 1.335 0.020
DRK CAM OAR single 1.426 0.020
DRK CAN CAM single 1.524 0.020
DRK HAM CAM single 1.092 0.020
DRK HAMA CAM single 1.092 0.020
DRK HAN CAN single 1.092 0.020
DRK HANA CAN single 1.092 0.020
DRK CBA CAN single 1.524 0.020
DRK OAC CBA single 1.432 0.020
DRK HBA CBA single 1.099 0.020
DRK HOAC OAC single 0.967 0.020
DRK CAL CBA single 1.524 0.020
DRK HAL CAL single 1.092 0.020
DRK HALA CAL single 1.092 0.020
DRK OAB CAL single 1.432 0.020
DRK HOAB OAB single 0.967 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
DRK OAA CAS CAV 108.000 3.000
DRK OAA CAS NAP 108.000 3.000
DRK CAV CAS NAP 108.000 3.000
DRK CAS CAV CAZ 108.000 3.000
DRK CAS CAV CAT 108.000 3.000
DRK CAZ CAV CAT 108.000 3.000
DRK CAV CAZ CAK 126.000 3.000
DRK CAV CAZ CAW 108.000 3.000
DRK CAK CAZ CAW 120.000 3.000
DRK CAZ CAK HAK 120.000 3.000
DRK CAZ CAK CAG 120.000 3.000
DRK HAK CAK CAG 120.000 3.000
DRK CAK CAG HAG 120.000 3.000
DRK CAK CAG CAE 120.000 3.000
DRK HAG CAG CAE 120.000 3.000
DRK CAG CAE HAE 120.000 3.000
DRK CAG CAE CAH 120.000 3.000
DRK HAE CAE CAH 120.000 3.000
DRK CAE CAH HAH 120.000 3.000
DRK CAE CAH CAW 120.000 3.000
DRK HAH CAH CAW 120.000 3.000
DRK CAZ CAW NAP 108.000 3.000
DRK CAZ CAW CAH 120.000 3.000
DRK NAP CAW CAH 132.000 3.000
DRK CAW NAP CAS 108.000 3.000
DRK CAV CAT CAU 108.000 3.000
DRK CAV CAT NAQ 108.000 3.000
DRK CAU CAT NAQ 108.000 3.000
DRK CAT CAU CAY 108.000 3.000
DRK CAT CAU NAO 108.000 3.000
DRK CAY CAU NAO 108.000 3.000
DRK CAU CAY CAJ 126.000 3.000
DRK CAU CAY CAX 108.000 3.000
DRK CAJ CAY CAX 120.000 3.000
DRK CAY CAJ HAJ 120.000 3.000
DRK CAY CAJ CAF 120.000 3.000
DRK HAJ CAJ CAF 120.000 3.000
DRK CAJ CAF HAF 120.000 3.000
DRK CAJ CAF CAD 120.000 3.000
DRK HAF CAF CAD 120.000 3.000
DRK CAF CAD HAD 120.000 3.000
DRK CAF CAD CAI 120.000 3.000
DRK HAD CAD CAI 120.000 3.000
DRK CAD CAI HAI 120.000 3.000
DRK CAD CAI CAX 120.000 3.000
DRK HAI CAI CAX 120.000 3.000
DRK CAY CAX NAQ 108.000 3.000
DRK CAY CAX CAI 120.000 3.000
DRK NAQ CAX CAI 132.000 3.000
DRK CAX NAQ HNAQ 126.000 3.000
DRK CAX NAQ CAT 108.000 3.000
DRK HNAQ NAQ CAT 126.000 3.000
DRK CAU NAO HNAO 120.000 3.000
DRK CAU NAO OAR 120.000 3.000
DRK HNAO NAO OAR 120.000 3.000
DRK NAO OAR CAM 120.000 3.000
DRK OAR CAM HAM 109.470 3.000
DRK OAR CAM HAMA 109.470 3.000
DRK OAR CAM CAN 109.470 3.000
DRK HAM CAM HAMA 107.900 3.000
DRK HAM CAM CAN 109.470 3.000
DRK HAMA CAM CAN 109.470 3.000
DRK CAM CAN HAN 109.470 3.000
DRK CAM CAN HANA 109.470 3.000
DRK CAM CAN CBA 111.000 3.000
DRK HAN CAN HANA 107.900 3.000
DRK HAN CAN CBA 109.470 3.000
DRK HANA CAN CBA 109.470 3.000
DRK CAN CBA HBA 108.340 3.000
DRK CAN CBA OAC 109.470 3.000
DRK CAN CBA CAL 109.470 3.000
DRK HBA CBA OAC 109.470 3.000
DRK HBA CBA CAL 108.340 3.000
DRK OAC CBA CAL 109.470 3.000
DRK CBA OAC HOAC 109.470 3.000
DRK CBA CAL HAL 109.470 3.000
DRK CBA CAL HALA 109.470 3.000
DRK CBA CAL OAB 109.470 3.000
DRK HAL CAL HALA 107.900 3.000
DRK HAL CAL OAB 109.470 3.000
DRK HALA CAL OAB 109.470 3.000
DRK CAL OAB HOAB 109.470 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
DRK CONST_1 OAA CAS NAP CAW 180.000 0.000 0
DRK CONST_2 OAA CAS CAV CAT 0.000 0.000 0
DRK CONST_3 CAS CAV CAZ CAW 0.000 0.000 0
DRK CONST_4 CAV CAZ CAK CAG 180.000 0.000 0
DRK CONST_5 CAZ CAK CAG CAE 0.000 0.000 0
DRK CONST_6 CAK CAG CAE CAH 0.000 0.000 0
DRK CONST_7 CAG CAE CAH CAW 0.000 0.000 0
DRK CONST_8 CAV CAZ CAW NAP 0.000 0.000 0
DRK CONST_9 CAZ CAW CAH CAE 0.000 0.000 0
DRK CONST_10 CAZ CAW NAP CAS 0.000 0.000 0
DRK CONST_11 CAS CAV CAT CAU 0.000 0.000 0
DRK CONST_12 CAV CAT NAQ CAX 180.000 0.000 0
DRK CONST_13 CAV CAT CAU NAO 0.000 0.000 0
DRK CONST_14 CAT CAU CAY CAX 0.000 0.000 0
DRK CONST_15 CAU CAY CAJ CAF 180.000 0.000 0
DRK CONST_16 CAY CAJ CAF CAD 0.000 0.000 0
DRK CONST_17 CAJ CAF CAD CAI 0.000 0.000 0
DRK CONST_18 CAF CAD CAI CAX 0.000 0.000 0
DRK CONST_19 CAU CAY CAX NAQ 0.000 0.000 0
DRK CONST_20 CAY CAX CAI CAD 0.000 0.000 0
DRK CONST_21 CAY CAX NAQ CAT 0.000 0.000 0
DRK var_1 CAT CAU NAO OAR 149.487 20.000 1
DRK var_2 CAU NAO OAR CAM 179.984 20.000 1
DRK var_3 NAO OAR CAM CAN 179.961 20.000 1
DRK var_4 OAR CAM CAN CBA 179.990 20.000 3
DRK var_5 CAM CAN CBA CAL 175.012 20.000 3
DRK var_6 CAN CBA OAC HOAC -60.009 20.000 1
DRK var_7 CAN CBA CAL OAB -175.012 20.000 3
DRK var_8 CBA CAL OAB HOAB 179.986 20.000 1
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
DRK chir_01 CBA CAN OAC CAL 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
DRK plan-1 CAS 0.020
DRK plan-1 OAA 0.020
DRK plan-1 NAP 0.020
DRK plan-1 CAV 0.020
DRK plan-1 CAW 0.020
DRK plan-1 CAH 0.020
DRK plan-1 CAZ 0.020
DRK plan-1 CAE 0.020
DRK plan-1 CAG 0.020
DRK plan-1 CAK 0.020
DRK plan-1 HAH 0.020
DRK plan-1 HAE 0.020
DRK plan-1 HAG 0.020
DRK plan-1 HAK 0.020
DRK plan-1 CAT 0.020
DRK plan-2 CAT 0.020
DRK plan-2 CAV 0.020
DRK plan-2 NAQ 0.020
DRK plan-2 CAU 0.020
DRK plan-2 CAX 0.020
DRK plan-2 HNAQ 0.020
DRK plan-2 CAI 0.020
DRK plan-2 CAY 0.020
DRK plan-2 CAD 0.020
DRK plan-2 CAF 0.020
DRK plan-2 CAJ 0.020
DRK plan-2 HAI 0.020
DRK plan-2 HAD 0.020
DRK plan-2 HAF 0.020
DRK plan-2 HAJ 0.020
DRK plan-2 NAO 0.020
DRK plan-2 HNAO 0.020
DRK plan-3 NAO 0.020
DRK plan-3 CAU 0.020
DRK plan-3 OAR 0.020
DRK plan-3 HNAO 0.020
# ------------------------------------------------------
|
