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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
V10 V10 'N^6^-[(1R)-2-[(1R)-1-carboxy-2-(meth' non-polymer 44 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_V10
#
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
V10 OAH O OC -0.500 0.000 0.000 0.000
V10 CAS C C 0.000 -0.060 1.247 -0.085
V10 OAD O OC -0.500 0.913 1.891 -0.534
V10 CAX C CH1 0.000 -1.306 1.972 0.354
V10 HAX H H 0.000 -1.696 2.545 -0.499
V10 CAN C CH2 0.000 -0.958 2.949 1.479
V10 HAN1 H H 0.000 -0.222 3.671 1.119
V10 HAN2 H H 0.000 -0.541 2.396 2.324
V10 SAQ S S2 0.000 -2.458 3.822 2.007
V10 CAA C CH3 0.000 -1.851 4.914 3.323
V10 HAA3 H H 0.000 -1.421 4.338 4.106
V10 HAA2 H H 0.000 -1.114 5.575 2.937
V10 HAA1 H H 0.000 -2.653 5.488 3.719
V10 OAP O O2 -0.500 -2.342 0.976 0.771
V10 CAU C C 0.000 -3.139 0.510 -0.071
V10 OAF O O -0.500 -3.072 0.876 -1.266
V10 CAW C CH1 0.000 -4.181 -0.493 0.352
V10 HAW H H 0.000 -4.833 -0.045 1.114
V10 CAK C CH2 0.000 -3.492 -1.729 0.932
V10 HAK1 H H 0.000 -2.893 -1.438 1.797
V10 HAK2 H H 0.000 -2.844 -2.174 0.174
V10 SAI S SH1 0.000 -4.747 -2.937 1.442
V10 HAI H H 0.000 -3.888 -3.852 1.883
V10 NAO N NH1 0.000 -4.985 -0.882 -0.810
V10 HAO H H 0.000 -4.598 -0.805 -1.740
V10 CAT C C 0.000 -6.240 -1.342 -0.638
V10 OAE O O 0.000 -6.704 -1.433 0.479
V10 CAL C CH2 0.000 -7.066 -1.742 -1.833
V10 HAL1 H H 0.000 -6.562 -2.547 -2.371
V10 HAL2 H H 0.000 -7.187 -0.883 -2.496
V10 CAJ C CH2 0.000 -8.441 -2.223 -1.364
V10 HAJ1 H H 0.000 -8.944 -1.417 -0.825
V10 HAJ2 H H 0.000 -8.319 -3.081 -0.700
V10 CB C CH2 0.000 -9.280 -2.630 -2.577
V10 HBC1 H H 0.000 -8.775 -3.434 -3.115
V10 HBC2 H H 0.000 -9.401 -1.770 -3.240
V10 CA C CH1 0.000 -10.654 -3.111 -2.108
V10 HA H H 0.000 -11.125 -2.333 -1.491
V10 N N NH2 0.000 -10.499 -4.338 -1.314
V10 HN2 H H 0.000 -10.808 -4.366 -0.350
V10 HN1 H H 0.000 -10.081 -5.165 -1.726
V10 C C C 0.000 -11.523 -3.395 -3.307
V10 O O OC -0.500 -12.091 -2.455 -3.904
V10 OXT O OC -0.500 -11.676 -4.572 -3.704
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
V10 OAH n/a CAS START
V10 CAS OAH CAX .
V10 OAD CAS . .
V10 CAX CAS OAP .
V10 HAX CAX . .
V10 CAN CAX SAQ .
V10 HAN1 CAN . .
V10 HAN2 CAN . .
V10 SAQ CAN CAA .
V10 CAA SAQ HAA1 .
V10 HAA3 CAA . .
V10 HAA2 CAA . .
V10 HAA1 CAA . .
V10 OAP CAX CAU .
V10 CAU OAP CAW .
V10 OAF CAU . .
V10 CAW CAU NAO .
V10 HAW CAW . .
V10 CAK CAW SAI .
V10 HAK1 CAK . .
V10 HAK2 CAK . .
V10 SAI CAK HAI .
V10 HAI SAI . .
V10 NAO CAW CAT .
V10 HAO NAO . .
V10 CAT NAO CAL .
V10 OAE CAT . .
V10 CAL CAT CAJ .
V10 HAL1 CAL . .
V10 HAL2 CAL . .
V10 CAJ CAL CB .
V10 HAJ1 CAJ . .
V10 HAJ2 CAJ . .
V10 CB CAJ CA .
V10 HBC1 CB . .
V10 HBC2 CB . .
V10 CA CB C .
V10 HA CA . .
V10 N CA HN1 .
V10 HN2 N . .
V10 HN1 N . .
V10 C CA OXT .
V10 O C . .
V10 OXT C . END
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
V10 O C deloc 1.250 0.020
V10 OXT C deloc 1.250 0.020
V10 C CA single 1.500 0.020
V10 N CA single 1.450 0.020
V10 CA CB single 1.524 0.020
V10 CB CAJ single 1.524 0.020
V10 CAJ CAL single 1.524 0.020
V10 CAL CAT single 1.510 0.020
V10 OAE CAT double 1.220 0.020
V10 CAT NAO single 1.330 0.020
V10 NAO CAW single 1.450 0.020
V10 CAK CAW single 1.524 0.020
V10 CAW CAU single 1.500 0.020
V10 SAI CAK single 1.810 0.020
V10 OAF CAU deloc 1.220 0.020
V10 CAU OAP deloc 1.454 0.020
V10 OAP CAX single 1.426 0.020
V10 CAX CAS single 1.500 0.020
V10 CAN CAX single 1.524 0.020
V10 OAD CAS deloc 1.250 0.020
V10 CAS OAH deloc 1.250 0.020
V10 SAQ CAN single 1.762 0.020
V10 CAA SAQ single 1.762 0.020
V10 HA CA single 1.099 0.020
V10 HN1 N single 1.010 0.020
V10 HN2 N single 1.010 0.020
V10 HBC1 CB single 1.092 0.020
V10 HBC2 CB single 1.092 0.020
V10 HAJ1 CAJ single 1.092 0.020
V10 HAJ2 CAJ single 1.092 0.020
V10 HAL1 CAL single 1.092 0.020
V10 HAL2 CAL single 1.092 0.020
V10 HAO NAO single 1.010 0.020
V10 HAW CAW single 1.099 0.020
V10 HAK1 CAK single 1.092 0.020
V10 HAK2 CAK single 1.092 0.020
V10 HAI SAI single 1.330 0.020
V10 HAX CAX single 1.099 0.020
V10 HAN1 CAN single 1.092 0.020
V10 HAN2 CAN single 1.092 0.020
V10 HAA1 CAA single 1.059 0.020
V10 HAA2 CAA single 1.059 0.020
V10 HAA3 CAA 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
V10 OAH CAS OAD 123.000 3.000
V10 OAH CAS CAX 118.500 3.000
V10 OAD CAS CAX 118.500 3.000
V10 CAS CAX HAX 108.810 3.000
V10 CAS CAX CAN 109.470 3.000
V10 CAS CAX OAP 109.470 3.000
V10 HAX CAX CAN 108.340 3.000
V10 HAX CAX OAP 109.470 3.000
V10 CAN CAX OAP 109.470 3.000
V10 CAX CAN HAN1 109.470 3.000
V10 CAX CAN HAN2 109.470 3.000
V10 CAX CAN SAQ 109.500 3.000
V10 HAN1 CAN HAN2 107.900 3.000
V10 HAN1 CAN SAQ 109.500 3.000
V10 HAN2 CAN SAQ 109.500 3.000
V10 CAN SAQ CAA 102.970 3.000
V10 SAQ CAA HAA3 109.500 3.000
V10 SAQ CAA HAA2 109.500 3.000
V10 SAQ CAA HAA1 109.500 3.000
V10 HAA3 CAA HAA2 109.470 3.000
V10 HAA3 CAA HAA1 109.470 3.000
V10 HAA2 CAA HAA1 109.470 3.000
V10 CAX OAP CAU 111.800 3.000
V10 OAP CAU OAF 119.000 3.000
V10 OAP CAU CAW 120.000 3.000
V10 OAF CAU CAW 120.500 3.000
V10 CAU CAW HAW 108.810 3.000
V10 CAU CAW CAK 109.470 3.000
V10 CAU CAW NAO 111.600 3.000
V10 HAW CAW CAK 108.340 3.000
V10 HAW CAW NAO 108.550 3.000
V10 CAK CAW NAO 110.000 3.000
V10 CAW CAK HAK1 109.470 3.000
V10 CAW CAK HAK2 109.470 3.000
V10 CAW CAK SAI 112.500 3.000
V10 HAK1 CAK HAK2 107.900 3.000
V10 HAK1 CAK SAI 109.470 3.000
V10 HAK2 CAK SAI 109.470 3.000
V10 CAK SAI HAI 96.000 3.000
V10 CAW NAO HAO 118.500 3.000
V10 CAW NAO CAT 121.500 3.000
V10 HAO NAO CAT 120.000 3.000
V10 NAO CAT OAE 123.000 3.000
V10 NAO CAT CAL 116.500 3.000
V10 OAE CAT CAL 120.500 3.000
V10 CAT CAL HAL1 109.470 3.000
V10 CAT CAL HAL2 109.470 3.000
V10 CAT CAL CAJ 109.470 3.000
V10 HAL1 CAL HAL2 107.900 3.000
V10 HAL1 CAL CAJ 109.470 3.000
V10 HAL2 CAL CAJ 109.470 3.000
V10 CAL CAJ HAJ1 109.470 3.000
V10 CAL CAJ HAJ2 109.470 3.000
V10 CAL CAJ CB 111.000 3.000
V10 HAJ1 CAJ HAJ2 107.900 3.000
V10 HAJ1 CAJ CB 109.470 3.000
V10 HAJ2 CAJ CB 109.470 3.000
V10 CAJ CB HBC1 109.470 3.000
V10 CAJ CB HBC2 109.470 3.000
V10 CAJ CB CA 111.000 3.000
V10 HBC1 CB HBC2 107.900 3.000
V10 HBC1 CB CA 109.470 3.000
V10 HBC2 CB CA 109.470 3.000
V10 CB CA HA 108.340 3.000
V10 CB CA N 109.470 3.000
V10 CB CA C 109.470 3.000
V10 HA CA N 109.470 3.000
V10 HA CA C 108.810 3.000
V10 N CA C 109.470 3.000
V10 CA N HN2 120.000 3.000
V10 CA N HN1 120.000 3.000
V10 HN2 N HN1 120.000 3.000
V10 CA C O 118.500 3.000
V10 CA C OXT 118.500 3.000
V10 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
V10 var_1 OAH CAS CAX OAP -3.252 20.000 3
V10 var_2 CAS CAX CAN SAQ 179.993 20.000 3
V10 var_3 CAX CAN SAQ CAA -179.994 20.000 1
V10 var_4 CAN SAQ CAA HAA1 -179.971 20.000 1
V10 var_5 CAS CAX OAP CAU -88.900 20.000 1
V10 var_6 CAX OAP CAU CAW 179.985 20.000 1
V10 var_7 OAP CAU CAW NAO 179.972 20.000 3
V10 var_8 CAU CAW CAK SAI 179.999 20.000 3
V10 var_9 CAW CAK SAI HAI -179.965 20.000 1
V10 var_10 CAU CAW NAO CAT -155.051 20.000 3
V10 CONST_1 CAW NAO CAT CAL 180.000 0.000 0
V10 var_11 NAO CAT CAL CAJ -179.928 20.000 3
V10 var_12 CAT CAL CAJ CB -179.988 20.000 3
V10 var_13 CAL CAJ CB CA 179.961 20.000 3
V10 var_14 CAJ CB CA C 175.008 20.000 3
V10 var_15 CB CA N HN1 -60.035 20.000 1
V10 var_16 CB CA C OXT 100.004 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
V10 chir_01 CA C N CB negativ
V10 chir_02 CAW NAO CAK CAU negativ
V10 chir_03 CAX OAP CAS CAN 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
V10 plan-1 C 0.020
V10 plan-1 O 0.020
V10 plan-1 OXT 0.020
V10 plan-1 CA 0.020
V10 plan-2 N 0.020
V10 plan-2 CA 0.020
V10 plan-2 HN1 0.020
V10 plan-2 HN2 0.020
V10 plan-3 CAT 0.020
V10 plan-3 CAL 0.020
V10 plan-3 OAE 0.020
V10 plan-3 NAO 0.020
V10 plan-3 HAO 0.020
V10 plan-4 NAO 0.020
V10 plan-4 CAT 0.020
V10 plan-4 CAW 0.020
V10 plan-4 HAO 0.020
V10 plan-5 CAU 0.020
V10 plan-5 CAW 0.020
V10 plan-5 OAF 0.020
V10 plan-5 OAP 0.020
V10 plan-6 CAS 0.020
V10 plan-6 CAX 0.020
V10 plan-6 OAD 0.020
V10 plan-6 OAH 0.020
# ------------------------------------------------------
|
