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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
WR2 WR2 '(2R,3R)-N^1^-[(1S)-2,2-DIMETHYL-1-(M' non-polymer 64 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_WR2
#
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
WR2 OAG O O 0.000 0.000 0.000 0.000
WR2 CAV C C 0.000 0.958 -0.083 -0.721
WR2 CAZ C CR5 0.000 0.689 0.034 -2.158
WR2 SAU S S2 0.000 -0.889 0.212 -2.785
WR2 CAM C CR15 0.000 -0.129 0.266 -4.356
WR2 HAM H H 0.000 -0.618 0.506 -5.292
WR2 CAL C CR15 0.000 1.182 -0.046 -4.197
WR2 HAL H H 0.000 1.805 -0.314 -5.041
WR2 NAP N NRD5 0.000 1.663 -0.008 -2.977
WR2 NAS N NH1 0.000 2.165 -0.196 -0.346
WR2 HAS H H 0.000 2.913 -0.162 -1.024
WR2 CAN C CH2 0.000 2.457 -0.373 1.038
WR2 HAN1 H H 0.000 3.383 -0.949 1.097
WR2 HAN2 H H 0.000 1.639 -0.957 1.465
WR2 CBB C CH1 0.000 2.616 0.939 1.821
WR2 HBB H H 0.000 1.715 1.560 1.719
WR2 CAX C C 0.000 3.852 1.701 1.337
WR2 NAR N NH1 0.000 3.682 3.012 1.144
WR2 HAR H H 0.000 2.764 3.425 1.233
WR2 OAK O OH1 0.000 4.762 3.792 0.822
WR2 HAK H H 0.000 5.632 3.567 1.169
WR2 OAI O O 0.000 4.938 1.107 1.214
WR2 CBC C CH1 0.000 2.853 0.568 3.299
WR2 HBC H H 0.000 3.667 -0.170 3.344
WR2 CAO C CH2 0.000 3.268 1.804 4.141
WR2 HAO1 H H 0.000 2.492 2.564 4.025
WR2 HAO2 H H 0.000 4.210 2.183 3.739
WR2 CBA C CH1 0.000 3.444 1.469 5.641
WR2 HBA H H 0.000 2.526 0.990 6.011
WR2 CAC C CH3 0.000 3.688 2.773 6.439
WR2 HAC3 H H 0.000 4.027 3.536 5.785
WR2 HAC2 H H 0.000 2.785 3.085 6.901
WR2 HAC1 H H 0.000 4.422 2.604 7.187
WR2 CAB C CH3 0.000 4.631 0.510 5.856
WR2 HAB3 H H 0.000 5.383 0.995 6.425
WR2 HAB2 H H 0.000 4.303 -0.354 6.375
WR2 HAB1 H H 0.000 5.033 0.223 4.918
WR2 CAY C C 0.000 1.575 -0.088 3.836
WR2 OAJ O O 0.000 0.542 0.529 3.748
WR2 N N NH1 0.000 1.705 -1.317 4.357
WR2 H H H 0.000 2.605 -1.773 4.411
WR2 CA C CH1 0.000 0.474 -1.978 4.849
WR2 HA H H 0.000 -0.393 -1.407 4.490
WR2 CB C CT 0.000 0.421 -3.394 4.223
WR2 CG1 C CH3 0.000 -0.881 -4.057 4.753
WR2 HG13 H H 0.000 -0.902 -5.081 4.475
WR2 HG12 H H 0.000 -0.918 -3.983 5.811
WR2 HG11 H H 0.000 -1.728 -3.568 4.340
WR2 CG2 C CH3 0.000 0.291 -3.334 2.704
WR2 HG23 H H 0.000 1.097 -2.777 2.302
WR2 HG22 H H 0.000 0.309 -4.316 2.309
WR2 HG21 H H 0.000 -0.624 -2.867 2.446
WR2 CAF C CH3 0.000 1.621 -4.260 4.568
WR2 HAF3 H H 0.000 2.298 -3.704 5.163
WR2 HAF2 H H 0.000 1.297 -5.113 5.105
WR2 HAF1 H H 0.000 2.104 -4.565 3.676
WR2 C C C 0.000 0.458 -1.970 6.368
WR2 O O O 0.000 1.482 -2.168 7.010
WR2 NAQ N NH1 0.000 -0.754 -1.690 6.851
WR2 HAQ H H 0.000 -1.510 -1.519 6.204
WR2 CAA C CH3 0.000 -1.026 -1.623 8.310
WR2 HAA3 H H 0.000 -1.141 -0.611 8.610
WR2 HAA2 H H 0.000 -1.917 -2.155 8.537
WR2 HAA1 H H 0.000 -0.219 -2.054 8.849
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
WR2 OAG n/a CAV START
WR2 CAV OAG NAS .
WR2 CAZ CAV SAU .
WR2 SAU CAZ CAM .
WR2 CAM SAU CAL .
WR2 HAM CAM . .
WR2 CAL CAM NAP .
WR2 HAL CAL . .
WR2 NAP CAL . .
WR2 NAS CAV CAN .
WR2 HAS NAS . .
WR2 CAN NAS CBB .
WR2 HAN1 CAN . .
WR2 HAN2 CAN . .
WR2 CBB CAN CBC .
WR2 HBB CBB . .
WR2 CAX CBB OAI .
WR2 NAR CAX OAK .
WR2 HAR NAR . .
WR2 OAK NAR HAK .
WR2 HAK OAK . .
WR2 OAI CAX . .
WR2 CBC CBB CAY .
WR2 HBC CBC . .
WR2 CAO CBC CBA .
WR2 HAO1 CAO . .
WR2 HAO2 CAO . .
WR2 CBA CAO CAB .
WR2 HBA CBA . .
WR2 CAC CBA HAC1 .
WR2 HAC3 CAC . .
WR2 HAC2 CAC . .
WR2 HAC1 CAC . .
WR2 CAB CBA HAB1 .
WR2 HAB3 CAB . .
WR2 HAB2 CAB . .
WR2 HAB1 CAB . .
WR2 CAY CBC N .
WR2 OAJ CAY . .
WR2 N CAY CA .
WR2 H N . .
WR2 CA N C .
WR2 HA CA . .
WR2 CB CA CAF .
WR2 CG1 CB HG11 .
WR2 HG13 CG1 . .
WR2 HG12 CG1 . .
WR2 HG11 CG1 . .
WR2 CG2 CB HG21 .
WR2 HG23 CG2 . .
WR2 HG22 CG2 . .
WR2 HG21 CG2 . .
WR2 CAF CB HAF1 .
WR2 HAF3 CAF . .
WR2 HAF2 CAF . .
WR2 HAF1 CAF . .
WR2 C CA NAQ .
WR2 O C . .
WR2 NAQ C CAA .
WR2 HAQ NAQ . .
WR2 CAA NAQ HAA1 .
WR2 HAA3 CAA . .
WR2 HAA2 CAA . .
WR2 HAA1 CAA . END
WR2 CAZ NAP . 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
WR2 O C double 1.220 0.020
WR2 NAQ C single 1.330 0.020
WR2 C CA single 1.500 0.020
WR2 CAA NAQ single 1.450 0.020
WR2 CB CA single 1.524 0.020
WR2 CA N single 1.450 0.020
WR2 CAF CB single 1.524 0.020
WR2 CG2 CB single 1.524 0.020
WR2 CG1 CB single 1.524 0.020
WR2 N CAY single 1.330 0.020
WR2 OAJ CAY double 1.220 0.020
WR2 CAY CBC single 1.500 0.020
WR2 CAO CBC single 1.524 0.020
WR2 CBC CBB single 1.524 0.020
WR2 CBA CAO single 1.524 0.020
WR2 CAB CBA single 1.524 0.020
WR2 CAC CBA single 1.524 0.020
WR2 CAX CBB single 1.500 0.020
WR2 CBB CAN single 1.524 0.020
WR2 OAI CAX double 1.220 0.020
WR2 NAR CAX single 1.330 0.020
WR2 OAK NAR single 1.392 0.020
WR2 CAN NAS single 1.450 0.020
WR2 NAS CAV single 1.330 0.020
WR2 CAV OAG double 1.220 0.020
WR2 CAZ CAV single 1.490 0.020
WR2 CAZ NAP double 1.350 0.020
WR2 SAU CAZ single 1.745 0.020
WR2 NAP CAL single 1.350 0.020
WR2 CAL CAM double 1.380 0.020
WR2 CAM SAU single 1.745 0.020
WR2 HAQ NAQ single 1.010 0.020
WR2 HA CA single 1.099 0.020
WR2 HAA1 CAA single 1.059 0.020
WR2 HAA2 CAA single 1.059 0.020
WR2 HAA3 CAA single 1.059 0.020
WR2 H N single 1.010 0.020
WR2 HAF1 CAF single 1.059 0.020
WR2 HAF2 CAF single 1.059 0.020
WR2 HAF3 CAF single 1.059 0.020
WR2 HG21 CG2 single 1.059 0.020
WR2 HG22 CG2 single 1.059 0.020
WR2 HG23 CG2 single 1.059 0.020
WR2 HG11 CG1 single 1.059 0.020
WR2 HG12 CG1 single 1.059 0.020
WR2 HG13 CG1 single 1.059 0.020
WR2 HBC CBC single 1.099 0.020
WR2 HAO1 CAO single 1.092 0.020
WR2 HAO2 CAO single 1.092 0.020
WR2 HBB CBB single 1.099 0.020
WR2 HBA CBA single 1.099 0.020
WR2 HAB1 CAB single 1.059 0.020
WR2 HAB2 CAB single 1.059 0.020
WR2 HAB3 CAB single 1.059 0.020
WR2 HAC1 CAC single 1.059 0.020
WR2 HAC2 CAC single 1.059 0.020
WR2 HAC3 CAC single 1.059 0.020
WR2 HAN1 CAN single 1.092 0.020
WR2 HAN2 CAN single 1.092 0.020
WR2 HAR NAR single 1.010 0.020
WR2 HAK OAK single 0.967 0.020
WR2 HAS NAS single 1.010 0.020
WR2 HAL CAL single 1.083 0.020
WR2 HAM CAM single 1.083 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
WR2 OAG CAV CAZ 120.500 3.000
WR2 OAG CAV NAS 123.000 3.000
WR2 CAZ CAV NAS 120.000 3.000
WR2 CAV CAZ SAU 108.000 3.000
WR2 CAV CAZ NAP 126.000 3.000
WR2 SAU CAZ NAP 108.000 3.000
WR2 CAZ SAU CAM 86.042 3.000
WR2 SAU CAM HAM 108.000 3.000
WR2 SAU CAM CAL 108.000 3.000
WR2 HAM CAM CAL 126.000 3.000
WR2 CAM CAL HAL 126.000 3.000
WR2 CAM CAL NAP 108.000 3.000
WR2 HAL CAL NAP 126.000 3.000
WR2 CAL NAP CAZ 108.000 3.000
WR2 CAV NAS HAS 120.000 3.000
WR2 CAV NAS CAN 121.500 3.000
WR2 HAS NAS CAN 118.500 3.000
WR2 NAS CAN HAN1 109.470 3.000
WR2 NAS CAN HAN2 109.470 3.000
WR2 NAS CAN CBB 110.000 3.000
WR2 HAN1 CAN HAN2 107.900 3.000
WR2 HAN1 CAN CBB 109.470 3.000
WR2 HAN2 CAN CBB 109.470 3.000
WR2 CAN CBB HBB 108.340 3.000
WR2 CAN CBB CAX 109.470 3.000
WR2 CAN CBB CBC 111.000 3.000
WR2 HBB CBB CAX 108.810 3.000
WR2 HBB CBB CBC 108.340 3.000
WR2 CAX CBB CBC 109.470 3.000
WR2 CBB CAX NAR 116.500 3.000
WR2 CBB CAX OAI 120.500 3.000
WR2 NAR CAX OAI 123.000 3.000
WR2 CAX NAR HAR 120.000 3.000
WR2 CAX NAR OAK 120.000 3.000
WR2 HAR NAR OAK 120.200 3.000
WR2 NAR OAK HAK 120.000 3.000
WR2 CBB CBC HBC 108.340 3.000
WR2 CBB CBC CAO 111.000 3.000
WR2 CBB CBC CAY 109.470 3.000
WR2 HBC CBC CAO 108.340 3.000
WR2 HBC CBC CAY 108.810 3.000
WR2 CAO CBC CAY 109.470 3.000
WR2 CBC CAO HAO1 109.470 3.000
WR2 CBC CAO HAO2 109.470 3.000
WR2 CBC CAO CBA 111.000 3.000
WR2 HAO1 CAO HAO2 107.900 3.000
WR2 HAO1 CAO CBA 109.470 3.000
WR2 HAO2 CAO CBA 109.470 3.000
WR2 CAO CBA HBA 108.340 3.000
WR2 CAO CBA CAC 111.000 3.000
WR2 CAO CBA CAB 111.000 3.000
WR2 HBA CBA CAC 108.340 3.000
WR2 HBA CBA CAB 108.340 3.000
WR2 CAC CBA CAB 111.000 3.000
WR2 CBA CAC HAC3 109.470 3.000
WR2 CBA CAC HAC2 109.470 3.000
WR2 CBA CAC HAC1 109.470 3.000
WR2 HAC3 CAC HAC2 109.470 3.000
WR2 HAC3 CAC HAC1 109.470 3.000
WR2 HAC2 CAC HAC1 109.470 3.000
WR2 CBA CAB HAB3 109.470 3.000
WR2 CBA CAB HAB2 109.470 3.000
WR2 CBA CAB HAB1 109.470 3.000
WR2 HAB3 CAB HAB2 109.470 3.000
WR2 HAB3 CAB HAB1 109.470 3.000
WR2 HAB2 CAB HAB1 109.470 3.000
WR2 CBC CAY OAJ 120.500 3.000
WR2 CBC CAY N 116.500 3.000
WR2 OAJ CAY N 123.000 3.000
WR2 CAY N H 120.000 3.000
WR2 CAY N CA 121.500 3.000
WR2 H N CA 118.500 3.000
WR2 N CA HA 108.550 3.000
WR2 N CA CB 110.000 3.000
WR2 N CA C 111.600 3.000
WR2 HA CA CB 108.340 3.000
WR2 HA CA C 108.810 3.000
WR2 CB CA C 109.470 3.000
WR2 CA CB CG1 111.000 3.000
WR2 CA CB CG2 111.000 3.000
WR2 CA CB CAF 111.000 3.000
WR2 CG1 CB CG2 111.000 3.000
WR2 CG1 CB CAF 111.000 3.000
WR2 CG2 CB CAF 111.000 3.000
WR2 CB CG1 HG13 109.470 3.000
WR2 CB CG1 HG12 109.470 3.000
WR2 CB CG1 HG11 109.470 3.000
WR2 HG13 CG1 HG12 109.470 3.000
WR2 HG13 CG1 HG11 109.470 3.000
WR2 HG12 CG1 HG11 109.470 3.000
WR2 CB CG2 HG23 109.470 3.000
WR2 CB CG2 HG22 109.470 3.000
WR2 CB CG2 HG21 109.470 3.000
WR2 HG23 CG2 HG22 109.470 3.000
WR2 HG23 CG2 HG21 109.470 3.000
WR2 HG22 CG2 HG21 109.470 3.000
WR2 CB CAF HAF3 109.470 3.000
WR2 CB CAF HAF2 109.470 3.000
WR2 CB CAF HAF1 109.470 3.000
WR2 HAF3 CAF HAF2 109.470 3.000
WR2 HAF3 CAF HAF1 109.470 3.000
WR2 HAF2 CAF HAF1 109.470 3.000
WR2 CA C O 120.500 3.000
WR2 CA C NAQ 116.500 3.000
WR2 O C NAQ 123.000 3.000
WR2 C NAQ HAQ 120.000 3.000
WR2 C NAQ CAA 121.500 3.000
WR2 HAQ NAQ CAA 118.500 3.000
WR2 NAQ CAA HAA3 109.470 3.000
WR2 NAQ CAA HAA2 109.470 3.000
WR2 NAQ CAA HAA1 109.470 3.000
WR2 HAA3 CAA HAA2 109.470 3.000
WR2 HAA3 CAA HAA1 109.470 3.000
WR2 HAA2 CAA HAA1 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
WR2 var_1 OAG CAV CAZ SAU -2.403 20.000 1
WR2 CONST_1 CAV CAZ NAP CAL 180.000 0.000 0
WR2 CONST_2 CAV CAZ SAU CAM 180.000 0.000 0
WR2 CONST_3 CAZ SAU CAM CAL 0.000 0.000 0
WR2 CONST_4 SAU CAM CAL NAP -30.000 0.000 0
WR2 CONST_5 CAM CAL NAP CAZ 0.000 0.000 0
WR2 CONST_6 OAG CAV NAS CAN 0.000 0.000 0
WR2 var_2 CAV NAS CAN CBB -87.863 20.000 3
WR2 var_3 NAS CAN CBB CBC 177.117 20.000 3
WR2 var_4 CAN CBB CAX OAI -48.215 20.000 3
WR2 CONST_7 CBB CAX NAR OAK 180.000 0.000 0
WR2 var_5 CAX NAR OAK HAK -32.267 20.000 1
WR2 var_6 CAN CBB CBC CAY -66.220 20.000 3
WR2 var_7 CBB CBC CAO CBA 177.170 20.000 3
WR2 var_8 CBC CAO CBA CAB 65.969 20.000 3
WR2 var_9 CAO CBA CAC HAC1 -140.361 20.000 3
WR2 var_10 CAO CBA CAB HAB1 -4.284 20.000 3
WR2 var_11 CBB CBC CAY N 123.478 20.000 3
WR2 CONST_8 CBC CAY N CA 180.000 0.000 0
WR2 var_12 CAY N CA C -105.808 20.000 3
WR2 var_13 N CA CB CAF 59.142 20.000 1
WR2 var_14 CA CB CG1 HG11 68.387 20.000 1
WR2 var_15 CA CB CG2 HG21 -62.943 20.000 1
WR2 var_16 CA CB CAF HAF1 -121.751 20.000 1
WR2 var_17 N CA C NAQ 138.609 20.000 3
WR2 CONST_9 CA C NAQ CAA 180.000 0.000 0
WR2 var_18 C NAQ CAA HAA1 -13.970 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
WR2 chir_01 CA C CB N positiv
WR2 chir_02 CB CA CAF CG2 positiv
WR2 chir_03 CBC CAY CAO CBB positiv
WR2 chir_04 CBA CAO CAB CAC negativ
WR2 chir_05 CBB CBC CAX CAN 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
WR2 plan-1 C 0.020
WR2 plan-1 O 0.020
WR2 plan-1 NAQ 0.020
WR2 plan-1 CA 0.020
WR2 plan-1 HAQ 0.020
WR2 plan-2 NAQ 0.020
WR2 plan-2 C 0.020
WR2 plan-2 CAA 0.020
WR2 plan-2 HAQ 0.020
WR2 plan-3 N 0.020
WR2 plan-3 CA 0.020
WR2 plan-3 CAY 0.020
WR2 plan-3 H 0.020
WR2 plan-4 CAY 0.020
WR2 plan-4 N 0.020
WR2 plan-4 OAJ 0.020
WR2 plan-4 CBC 0.020
WR2 plan-4 H 0.020
WR2 plan-5 CAX 0.020
WR2 plan-5 CBB 0.020
WR2 plan-5 OAI 0.020
WR2 plan-5 NAR 0.020
WR2 plan-5 HAR 0.020
WR2 plan-6 NAR 0.020
WR2 plan-6 CAX 0.020
WR2 plan-6 OAK 0.020
WR2 plan-6 HAR 0.020
WR2 plan-7 NAS 0.020
WR2 plan-7 CAN 0.020
WR2 plan-7 CAV 0.020
WR2 plan-7 HAS 0.020
WR2 plan-8 CAV 0.020
WR2 plan-8 NAS 0.020
WR2 plan-8 OAG 0.020
WR2 plan-8 CAZ 0.020
WR2 plan-8 HAS 0.020
WR2 plan-9 CAZ 0.020
WR2 plan-9 CAV 0.020
WR2 plan-9 NAP 0.020
WR2 plan-9 SAU 0.020
WR2 plan-9 CAL 0.020
WR2 plan-9 CAM 0.020
WR2 plan-9 HAL 0.020
WR2 plan-9 HAM 0.020
# ------------------------------------------------------
|
