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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
PL5 PL5 '"(2S,6S)-2-amino-6-{[(1E)-{3-hydroxy' non-polymer 46 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PL5
#
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
PL5 O O OC -0.500 0.000 0.000 0.000
PL5 C C C 0.000 -0.528 -0.692 0.899
PL5 OXT O OC -0.500 0.188 -1.372 1.667
PL5 CA C CH1 0.000 -2.027 -0.707 1.055
PL5 HA H H 0.000 -2.499 -0.725 0.063
PL5 N N NH2 0.000 -2.428 -1.903 1.809
PL5 HNA H H 0.000 -3.050 -2.586 1.392
PL5 HN H H 0.000 -2.085 -2.053 2.751
PL5 CB C CH2 0.000 -2.474 0.545 1.811
PL5 HB H H 0.000 -2.097 1.433 1.298
PL5 HBB H H 0.000 -2.075 0.517 2.827
PL5 CAM C CH2 0.000 -4.001 0.593 1.862
PL5 HAM H H 0.000 -4.376 -0.295 2.374
PL5 HAMA H H 0.000 -4.398 0.620 0.844
PL5 CAO C CH2 0.000 -4.448 1.846 2.617
PL5 HAO H H 0.000 -4.071 2.733 2.104
PL5 HAOA H H 0.000 -4.050 1.818 3.634
PL5 CBA C CH1 0.000 -5.976 1.894 2.667
PL5 HBA H H 0.000 -6.358 0.960 3.104
PL5 CAU C C 0.000 -6.415 3.061 3.515
PL5 OAD O OC -0.500 -6.071 3.125 4.716
PL5 OAG O OC -0.500 -7.124 3.964 3.018
PL5 NAQ N N 0.000 -6.505 2.051 1.311
PL5 CAK C C1 0.000 -7.294 1.154 0.815
PL5 HAK H H 0.000 -7.561 0.291 1.401
PL5 CAY C CR6 0.000 -7.827 1.311 -0.552
PL5 CAX C CR6 0.000 -7.487 2.426 -1.335
PL5 OAH O OH1 0.000 -6.658 3.386 -0.848
PL5 HOAH H H 0.000 -7.180 4.063 -0.398
PL5 CAV C CR6 0.000 -8.016 2.533 -2.614
PL5 CAA C CH3 0.000 -7.667 3.724 -3.467
PL5 HAAB H H 0.000 -6.698 4.069 -3.213
PL5 HAAA H H 0.000 -7.685 3.445 -4.489
PL5 HAA H H 0.000 -8.371 4.498 -3.300
PL5 NAR N NRD6 0.000 -8.821 1.605 -3.090
PL5 CAL C CR16 0.000 -9.160 0.542 -2.387
PL5 HAL H H 0.000 -9.826 -0.193 -2.821
PL5 CAW C CR6 0.000 -8.681 0.352 -1.107
PL5 CAP C CH2 0.000 -9.078 -0.868 -0.316
PL5 HAP H H 0.000 -9.592 -0.557 0.597
PL5 HAPA H H 0.000 -8.184 -1.437 -0.053
PL5 OAS O O2 0.000 -9.950 -1.683 -1.102
PL5 PBB P P 0.000 -10.571 -3.070 -0.570
PL5 OAI O OP -0.666 -11.345 -3.737 -1.686
PL5 OAJ O OP -0.666 -11.498 -2.794 0.593
PL5 OAE O OP -0.666 -9.451 -3.982 -0.116
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
PL5 O n/a C START
PL5 C O CA .
PL5 OXT C . .
PL5 CA C CB .
PL5 HA CA . .
PL5 N CA HN .
PL5 HNA N . .
PL5 HN N . .
PL5 CB CA CAM .
PL5 HB CB . .
PL5 HBB CB . .
PL5 CAM CB CAO .
PL5 HAM CAM . .
PL5 HAMA CAM . .
PL5 CAO CAM CBA .
PL5 HAO CAO . .
PL5 HAOA CAO . .
PL5 CBA CAO NAQ .
PL5 HBA CBA . .
PL5 CAU CBA OAG .
PL5 OAD CAU . .
PL5 OAG CAU . .
PL5 NAQ CBA CAK .
PL5 CAK NAQ CAY .
PL5 HAK CAK . .
PL5 CAY CAK CAW .
PL5 CAX CAY CAV .
PL5 OAH CAX HOAH .
PL5 HOAH OAH . .
PL5 CAV CAX NAR .
PL5 CAA CAV HAA .
PL5 HAAB CAA . .
PL5 HAAA CAA . .
PL5 HAA CAA . .
PL5 NAR CAV CAL .
PL5 CAL NAR HAL .
PL5 HAL CAL . .
PL5 CAW CAY CAP .
PL5 CAP CAW OAS .
PL5 HAP CAP . .
PL5 HAPA CAP . .
PL5 OAS CAP PBB .
PL5 PBB OAS OAE .
PL5 OAI PBB . .
PL5 OAJ PBB . .
PL5 OAE PBB . END
PL5 CAW CAL . 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
PL5 OAI PBB deloc 1.510 0.020
PL5 OAE PBB deloc 1.510 0.020
PL5 PBB OAS single 1.610 0.020
PL5 OAJ PBB deloc 1.510 0.020
PL5 OAS CAP single 1.426 0.020
PL5 CAP CAW single 1.511 0.020
PL5 HAP CAP single 1.092 0.020
PL5 HAPA CAP single 1.092 0.020
PL5 CAW CAL double 1.390 0.020
PL5 CAW CAY single 1.487 0.020
PL5 CAL NAR single 1.337 0.020
PL5 HAL CAL single 1.083 0.020
PL5 NAR CAV double 1.350 0.020
PL5 CAA CAV single 1.506 0.020
PL5 CAV CAX single 1.487 0.020
PL5 HAA CAA single 1.059 0.020
PL5 HAAA CAA single 1.059 0.020
PL5 HAAB CAA single 1.059 0.020
PL5 CAX CAY double 1.487 0.020
PL5 OAH CAX single 1.362 0.020
PL5 HOAH OAH single 0.967 0.020
PL5 CAY CAK single 1.480 0.020
PL5 CAK NAQ double 1.260 0.020
PL5 HAK CAK single 1.077 0.020
PL5 NAQ CBA single 1.455 0.020
PL5 CBA CAO single 1.524 0.020
PL5 CAU CBA single 1.500 0.020
PL5 HBA CBA single 1.099 0.020
PL5 OAG CAU deloc 1.250 0.020
PL5 OAD CAU deloc 1.250 0.020
PL5 CAO CAM single 1.524 0.020
PL5 HAO CAO single 1.092 0.020
PL5 HAOA CAO single 1.092 0.020
PL5 CAM CB single 1.524 0.020
PL5 HAM CAM single 1.092 0.020
PL5 HAMA CAM single 1.092 0.020
PL5 CB CA single 1.524 0.020
PL5 HB CB single 1.092 0.020
PL5 HBB CB single 1.092 0.020
PL5 CA C single 1.500 0.020
PL5 N CA single 1.450 0.020
PL5 HA CA single 1.099 0.020
PL5 OXT C deloc 1.250 0.020
PL5 C O deloc 1.250 0.020
PL5 HN N single 1.010 0.020
PL5 HNA N 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
PL5 O C OXT 123.000 3.000
PL5 O C CA 118.500 3.000
PL5 OXT C CA 118.500 3.000
PL5 C CA HA 108.810 3.000
PL5 C CA N 109.470 3.000
PL5 C CA CB 109.470 3.000
PL5 HA CA N 109.470 3.000
PL5 HA CA CB 108.340 3.000
PL5 N CA CB 109.470 3.000
PL5 CA N HNA 120.000 3.000
PL5 CA N HN 120.000 3.000
PL5 HNA N HN 120.000 3.000
PL5 CA CB HB 109.470 3.000
PL5 CA CB HBB 109.470 3.000
PL5 CA CB CAM 111.000 3.000
PL5 HB CB HBB 107.900 3.000
PL5 HB CB CAM 109.470 3.000
PL5 HBB CB CAM 109.470 3.000
PL5 CB CAM HAM 109.470 3.000
PL5 CB CAM HAMA 109.470 3.000
PL5 CB CAM CAO 111.000 3.000
PL5 HAM CAM HAMA 107.900 3.000
PL5 HAM CAM CAO 109.470 3.000
PL5 HAMA CAM CAO 109.470 3.000
PL5 CAM CAO HAO 109.470 3.000
PL5 CAM CAO HAOA 109.470 3.000
PL5 CAM CAO CBA 111.000 3.000
PL5 HAO CAO HAOA 107.900 3.000
PL5 HAO CAO CBA 109.470 3.000
PL5 HAOA CAO CBA 109.470 3.000
PL5 CAO CBA HBA 108.340 3.000
PL5 CAO CBA CAU 109.470 3.000
PL5 CAO CBA NAQ 105.000 3.000
PL5 HBA CBA CAU 108.810 3.000
PL5 HBA CBA NAQ 109.470 3.000
PL5 CAU CBA NAQ 111.600 3.000
PL5 CBA CAU OAD 118.500 3.000
PL5 CBA CAU OAG 118.500 3.000
PL5 OAD CAU OAG 123.000 3.000
PL5 CBA NAQ CAK 120.000 3.000
PL5 NAQ CAK HAK 120.000 3.000
PL5 NAQ CAK CAY 120.000 3.000
PL5 HAK CAK CAY 120.000 3.000
PL5 CAK CAY CAX 120.000 3.000
PL5 CAK CAY CAW 120.000 3.000
PL5 CAX CAY CAW 120.000 3.000
PL5 CAY CAX OAH 120.000 3.000
PL5 CAY CAX CAV 120.000 3.000
PL5 OAH CAX CAV 120.000 3.000
PL5 CAX OAH HOAH 109.470 3.000
PL5 CAX CAV CAA 120.000 3.000
PL5 CAX CAV NAR 120.000 3.000
PL5 CAA CAV NAR 120.000 3.000
PL5 CAV CAA HAAB 109.470 3.000
PL5 CAV CAA HAAA 109.470 3.000
PL5 CAV CAA HAA 109.470 3.000
PL5 HAAB CAA HAAA 109.470 3.000
PL5 HAAB CAA HAA 109.470 3.000
PL5 HAAA CAA HAA 109.470 3.000
PL5 CAV NAR CAL 120.000 3.000
PL5 NAR CAL HAL 120.000 3.000
PL5 NAR CAL CAW 120.000 3.000
PL5 HAL CAL CAW 120.000 3.000
PL5 CAY CAW CAP 120.000 3.000
PL5 CAY CAW CAL 120.000 3.000
PL5 CAP CAW CAL 120.000 3.000
PL5 CAW CAP HAP 109.470 3.000
PL5 CAW CAP HAPA 109.470 3.000
PL5 CAW CAP OAS 109.470 3.000
PL5 HAP CAP HAPA 107.900 3.000
PL5 HAP CAP OAS 109.470 3.000
PL5 HAPA CAP OAS 109.470 3.000
PL5 CAP OAS PBB 120.500 3.000
PL5 OAS PBB OAI 108.200 3.000
PL5 OAS PBB OAJ 108.200 3.000
PL5 OAS PBB OAE 108.200 3.000
PL5 OAI PBB OAJ 119.900 3.000
PL5 OAI PBB OAE 119.900 3.000
PL5 OAJ PBB OAE 119.900 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
PL5 var_1 O C CA CB -80.028 20.000 3
PL5 var_2 C CA N HN 60.020 20.000 1
PL5 var_3 C CA CB CAM 174.993 20.000 3
PL5 var_4 CA CB CAM CAO 180.000 20.000 3
PL5 var_5 CB CAM CAO CBA 179.994 20.000 3
PL5 var_6 CAM CAO CBA NAQ -64.975 20.000 3
PL5 var_7 CAO CBA CAU OAG 120.028 20.000 3
PL5 var_8 CAO CBA NAQ CAK 119.989 20.000 3
PL5 CONST_1 CBA NAQ CAK CAY 179.987 0.000 0
PL5 var_9 NAQ CAK CAY CAW 179.993 20.000 1
PL5 CONST_2 CAK CAY CAX CAV 180.000 0.000 0
PL5 var_10 CAY CAX OAH HOAH -89.791 20.000 1
PL5 CONST_3 CAY CAX CAV NAR 0.000 0.000 0
PL5 var_11 CAX CAV CAA HAA -89.988 20.000 1
PL5 CONST_4 CAX CAV NAR CAL 0.000 0.000 0
PL5 CONST_5 CAV NAR CAL CAW 0.000 0.000 0
PL5 CONST_6 CAK CAY CAW CAP 0.000 0.000 0
PL5 CONST_7 CAY CAW CAL NAR 0.000 0.000 0
PL5 var_12 CAY CAW CAP OAS 179.995 20.000 2
PL5 var_13 CAW CAP OAS PBB -179.981 20.000 1
PL5 var_14 CAP OAS PBB OAE -55.014 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
PL5 chir_01 CBA NAQ CAU CAO positiv
PL5 chir_02 CA CB C N 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
PL5 plan-1 CAW 0.020
PL5 plan-1 CAP 0.020
PL5 plan-1 CAL 0.020
PL5 plan-1 CAY 0.020
PL5 plan-1 NAR 0.020
PL5 plan-1 CAV 0.020
PL5 plan-1 CAX 0.020
PL5 plan-1 HAL 0.020
PL5 plan-1 CAA 0.020
PL5 plan-1 OAH 0.020
PL5 plan-1 CAK 0.020
PL5 plan-1 HAK 0.020
PL5 plan-2 CAK 0.020
PL5 plan-2 CAY 0.020
PL5 plan-2 NAQ 0.020
PL5 plan-2 HAK 0.020
PL5 plan-2 CBA 0.020
PL5 plan-3 CAU 0.020
PL5 plan-3 CBA 0.020
PL5 plan-3 OAG 0.020
PL5 plan-3 OAD 0.020
PL5 plan-4 C 0.020
PL5 plan-4 CA 0.020
PL5 plan-4 OXT 0.020
PL5 plan-4 O 0.020
PL5 plan-5 N 0.020
PL5 plan-5 CA 0.020
PL5 plan-5 HN 0.020
PL5 plan-5 HNA 0.020
# ------------------------------------------------------
|
