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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
PL4 PL4 '"(2S,6S)-2-amino-6-[({3-hydroxy-2-me' non-polymer 48 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PL4
#
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
PL4 O O OC -0.500 0.000 0.000 0.000
PL4 C C C 0.000 -0.429 0.060 1.174
PL4 OXT O OC -0.500 0.374 0.140 2.129
PL4 CA C CH1 0.000 -1.913 0.034 1.435
PL4 HA H H 0.000 -2.392 -0.688 0.759
PL4 N N NH2 0.000 -2.157 -0.363 2.829
PL4 HNA H H 0.000 -2.595 0.282 3.475
PL4 HN H H 0.000 -1.890 -1.286 3.152
PL4 CB C CH2 0.000 -2.498 1.426 1.192
PL4 HB H H 0.000 -2.238 1.757 0.184
PL4 HBA H H 0.000 -2.086 2.126 1.922
PL4 CAL C CH2 0.000 -4.021 1.372 1.336
PL4 HAL H H 0.000 -4.279 1.039 2.343
PL4 HALA H H 0.000 -4.430 0.671 0.606
PL4 CAN C CH2 0.000 -4.606 2.765 1.092
PL4 HAN H H 0.000 -4.346 3.097 0.084
PL4 HANA H H 0.000 -4.194 3.465 1.822
PL4 CBA C CH1 0.000 -6.128 2.710 1.236
PL4 HBAA H H 0.000 -6.388 2.291 2.218
PL4 CAU C C 0.000 -6.694 4.102 1.118
PL4 OAD O OC -0.500 -7.511 4.370 0.210
PL4 OAG O OC -0.500 -6.345 4.990 1.927
PL4 NAR N NH1 0.000 -6.690 1.861 0.177
PL4 HNAR H H 0.000 -6.245 1.686 -0.713
PL4 CAO C CH2 0.000 -7.986 1.301 0.584
PL4 HAO H H 0.000 -8.685 2.115 0.791
PL4 HAOA H H 0.000 -7.855 0.698 1.485
PL4 CAY C CR6 0.000 -8.531 0.439 -0.525
PL4 CAX C CR6 0.000 -9.341 0.981 -1.518
PL4 OAH O OH1 0.000 -9.655 2.303 -1.506
PL4 HOAH H H 0.000 -10.466 2.436 -0.996
PL4 CAV C CR6 0.000 -9.826 0.151 -2.519
PL4 NAQ N NRD6 0.000 -9.524 -1.132 -2.535
PL4 CAK C CR16 0.000 -8.755 -1.675 -1.612
PL4 HAK H H 0.000 -8.529 -2.733 -1.660
PL4 CAA C CH3 0.000 -10.709 0.724 -3.597
PL4 HAAB H H 0.000 -10.453 1.738 -3.762
PL4 HAAA H H 0.000 -10.573 0.176 -4.493
PL4 HAA H H 0.000 -11.723 0.660 -3.295
PL4 CAW C CR6 0.000 -8.233 -0.913 -0.584
PL4 CAP C CH2 0.000 -7.356 -1.547 0.464
PL4 HAP H H 0.000 -7.813 -1.419 1.447
PL4 HAPA H H 0.000 -6.375 -1.067 0.455
PL4 OAS O O2 0.000 -7.208 -2.940 0.184
PL4 PBB P P 0.000 -6.332 -3.932 1.102
PL4 OAI O OP -0.666 -6.813 -3.849 2.535
PL4 OAJ O OP -0.666 -4.876 -3.527 1.035
PL4 OAE O OP -0.666 -6.485 -5.351 0.600
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
PL4 O n/a C START
PL4 C O CA .
PL4 OXT C . .
PL4 CA C CB .
PL4 HA CA . .
PL4 N CA HN .
PL4 HNA N . .
PL4 HN N . .
PL4 CB CA CAL .
PL4 HB CB . .
PL4 HBA CB . .
PL4 CAL CB CAN .
PL4 HAL CAL . .
PL4 HALA CAL . .
PL4 CAN CAL CBA .
PL4 HAN CAN . .
PL4 HANA CAN . .
PL4 CBA CAN NAR .
PL4 HBAA CBA . .
PL4 CAU CBA OAG .
PL4 OAD CAU . .
PL4 OAG CAU . .
PL4 NAR CBA CAO .
PL4 HNAR NAR . .
PL4 CAO NAR CAY .
PL4 HAO CAO . .
PL4 HAOA CAO . .
PL4 CAY CAO CAW .
PL4 CAX CAY CAV .
PL4 OAH CAX HOAH .
PL4 HOAH OAH . .
PL4 CAV CAX CAA .
PL4 NAQ CAV CAK .
PL4 CAK NAQ HAK .
PL4 HAK CAK . .
PL4 CAA CAV HAA .
PL4 HAAB CAA . .
PL4 HAAA CAA . .
PL4 HAA CAA . .
PL4 CAW CAY CAP .
PL4 CAP CAW OAS .
PL4 HAP CAP . .
PL4 HAPA CAP . .
PL4 OAS CAP PBB .
PL4 PBB OAS OAE .
PL4 OAI PBB . .
PL4 OAJ PBB . .
PL4 OAE PBB . END
PL4 CAW CAK . 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
PL4 CAL CB single 1.524 0.020
PL4 CB CA single 1.524 0.020
PL4 HB CB single 1.092 0.020
PL4 HBA CB single 1.092 0.020
PL4 CAA CAV single 1.506 0.020
PL4 HAA CAA single 1.059 0.020
PL4 HAAA CAA single 1.059 0.020
PL4 HAAB CAA single 1.059 0.020
PL4 CAU CBA single 1.500 0.020
PL4 CBA CAN single 1.524 0.020
PL4 NAR CBA single 1.450 0.020
PL4 HBAA CBA single 1.099 0.020
PL4 N CA single 1.450 0.020
PL4 HN N single 1.010 0.020
PL4 HNA N single 1.010 0.020
PL4 OAI PBB deloc 1.510 0.020
PL4 OAJ PBB deloc 1.510 0.020
PL4 PBB OAS single 1.610 0.020
PL4 OAE PBB deloc 1.510 0.020
PL4 OAS CAP single 1.426 0.020
PL4 CAP CAW single 1.511 0.020
PL4 HAP CAP single 1.092 0.020
PL4 HAPA CAP single 1.092 0.020
PL4 CAW CAY double 1.487 0.020
PL4 CAW CAK single 1.390 0.020
PL4 CAK NAQ double 1.337 0.020
PL4 HAK CAK single 1.083 0.020
PL4 NAQ CAV single 1.350 0.020
PL4 CAV CAX double 1.487 0.020
PL4 OAH CAX single 1.362 0.020
PL4 CAX CAY single 1.487 0.020
PL4 HOAH OAH single 0.967 0.020
PL4 CAY CAO single 1.511 0.020
PL4 CAO NAR single 1.450 0.020
PL4 HAO CAO single 1.092 0.020
PL4 HAOA CAO single 1.092 0.020
PL4 HNAR NAR single 1.010 0.020
PL4 OAD CAU deloc 1.250 0.020
PL4 OAG CAU deloc 1.250 0.020
PL4 CAN CAL single 1.524 0.020
PL4 HAN CAN single 1.092 0.020
PL4 HANA CAN single 1.092 0.020
PL4 HAL CAL single 1.092 0.020
PL4 HALA CAL single 1.092 0.020
PL4 CA C single 1.500 0.020
PL4 HA CA single 1.099 0.020
PL4 OXT C deloc 1.250 0.020
PL4 C O deloc 1.250 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
PL4 O C OXT 123.000 3.000
PL4 O C CA 118.500 3.000
PL4 OXT C CA 118.500 3.000
PL4 C CA HA 108.810 3.000
PL4 C CA N 109.470 3.000
PL4 C CA CB 109.470 3.000
PL4 HA CA N 109.470 3.000
PL4 HA CA CB 108.340 3.000
PL4 N CA CB 109.470 3.000
PL4 CA N HNA 120.000 3.000
PL4 CA N HN 120.000 3.000
PL4 HNA N HN 120.000 3.000
PL4 CA CB HB 109.470 3.000
PL4 CA CB HBA 109.470 3.000
PL4 CA CB CAL 111.000 3.000
PL4 HB CB HBA 107.900 3.000
PL4 HB CB CAL 109.470 3.000
PL4 HBA CB CAL 109.470 3.000
PL4 CB CAL HAL 109.470 3.000
PL4 CB CAL HALA 109.470 3.000
PL4 CB CAL CAN 111.000 3.000
PL4 HAL CAL HALA 107.900 3.000
PL4 HAL CAL CAN 109.470 3.000
PL4 HALA CAL CAN 109.470 3.000
PL4 CAL CAN HAN 109.470 3.000
PL4 CAL CAN HANA 109.470 3.000
PL4 CAL CAN CBA 111.000 3.000
PL4 HAN CAN HANA 107.900 3.000
PL4 HAN CAN CBA 109.470 3.000
PL4 HANA CAN CBA 109.470 3.000
PL4 CAN CBA HBAA 108.340 3.000
PL4 CAN CBA CAU 109.470 3.000
PL4 CAN CBA NAR 110.000 3.000
PL4 HBAA CBA CAU 108.810 3.000
PL4 HBAA CBA NAR 108.550 3.000
PL4 CAU CBA NAR 111.600 3.000
PL4 CBA CAU OAD 118.500 3.000
PL4 CBA CAU OAG 118.500 3.000
PL4 OAD CAU OAG 123.000 3.000
PL4 CBA NAR HNAR 118.500 3.000
PL4 CBA NAR CAO 120.000 3.000
PL4 HNAR NAR CAO 118.500 3.000
PL4 NAR CAO HAO 109.470 3.000
PL4 NAR CAO HAOA 109.470 3.000
PL4 NAR CAO CAY 109.500 3.000
PL4 HAO CAO HAOA 107.900 3.000
PL4 HAO CAO CAY 109.470 3.000
PL4 HAOA CAO CAY 109.470 3.000
PL4 CAO CAY CAX 120.000 3.000
PL4 CAO CAY CAW 120.000 3.000
PL4 CAX CAY CAW 120.000 3.000
PL4 CAY CAX OAH 120.000 3.000
PL4 CAY CAX CAV 120.000 3.000
PL4 OAH CAX CAV 120.000 3.000
PL4 CAX OAH HOAH 109.470 3.000
PL4 CAX CAV NAQ 120.000 3.000
PL4 CAX CAV CAA 120.000 3.000
PL4 NAQ CAV CAA 120.000 3.000
PL4 CAV NAQ CAK 120.000 3.000
PL4 NAQ CAK HAK 120.000 3.000
PL4 NAQ CAK CAW 120.000 3.000
PL4 HAK CAK CAW 120.000 3.000
PL4 CAV CAA HAAB 109.470 3.000
PL4 CAV CAA HAAA 109.470 3.000
PL4 CAV CAA HAA 109.470 3.000
PL4 HAAB CAA HAAA 109.470 3.000
PL4 HAAB CAA HAA 109.470 3.000
PL4 HAAA CAA HAA 109.470 3.000
PL4 CAY CAW CAP 120.000 3.000
PL4 CAY CAW CAK 120.000 3.000
PL4 CAP CAW CAK 120.000 3.000
PL4 CAW CAP HAP 109.470 3.000
PL4 CAW CAP HAPA 109.470 3.000
PL4 CAW CAP OAS 109.470 3.000
PL4 HAP CAP HAPA 107.900 3.000
PL4 HAP CAP OAS 109.470 3.000
PL4 HAPA CAP OAS 109.470 3.000
PL4 CAP OAS PBB 120.500 3.000
PL4 OAS PBB OAI 108.200 3.000
PL4 OAS PBB OAJ 108.200 3.000
PL4 OAS PBB OAE 108.200 3.000
PL4 OAI PBB OAJ 119.900 3.000
PL4 OAI PBB OAE 119.900 3.000
PL4 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
PL4 var_1 O C CA CB -80.005 20.000 3
PL4 var_2 C CA N HN -63.965 20.000 1
PL4 var_3 C CA CB CAL 174.996 20.000 3
PL4 var_4 CA CB CAL CAN 179.992 20.000 3
PL4 var_5 CB CAL CAN CBA -179.992 20.000 3
PL4 var_6 CAL CAN CBA NAR -65.020 20.000 3
PL4 var_7 CAN CBA CAU OAG -59.991 20.000 3
PL4 var_8 CAN CBA NAR CAO 155.032 20.000 3
PL4 var_9 CBA NAR CAO CAY 179.996 20.000 3
PL4 var_10 NAR CAO CAY CAW 89.992 20.000 2
PL4 CONST_1 CAO CAY CAX CAV 180.000 0.000 0
PL4 var_11 CAY CAX OAH HOAH -89.718 20.000 1
PL4 CONST_2 CAY CAX CAV CAA 180.000 0.000 0
PL4 CONST_3 CAX CAV NAQ CAK 0.000 0.000 0
PL4 CONST_4 CAV NAQ CAK CAW 0.000 0.000 0
PL4 var_12 CAX CAV CAA HAA -90.000 20.000 1
PL4 CONST_5 CAO CAY CAW CAP 0.000 0.000 0
PL4 CONST_6 CAY CAW CAK NAQ 0.000 0.000 0
PL4 var_13 CAY CAW CAP OAS 179.722 20.000 2
PL4 var_14 CAW CAP OAS PBB -179.981 20.000 1
PL4 var_15 CAP OAS PBB OAE 175.019 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
PL4 chir_01 CBA NAR CAU CAN positiv
PL4 chir_02 CA CB N C 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
PL4 plan-1 N 0.020
PL4 plan-1 CA 0.020
PL4 plan-1 HN 0.020
PL4 plan-1 HNA 0.020
PL4 plan-2 CAW 0.020
PL4 plan-2 CAP 0.020
PL4 plan-2 CAK 0.020
PL4 plan-2 CAY 0.020
PL4 plan-2 NAQ 0.020
PL4 plan-2 CAV 0.020
PL4 plan-2 CAX 0.020
PL4 plan-2 HAK 0.020
PL4 plan-2 CAA 0.020
PL4 plan-2 OAH 0.020
PL4 plan-2 CAO 0.020
PL4 plan-3 NAR 0.020
PL4 plan-3 CBA 0.020
PL4 plan-3 CAO 0.020
PL4 plan-3 HNAR 0.020
PL4 plan-4 CAU 0.020
PL4 plan-4 CBA 0.020
PL4 plan-4 OAG 0.020
PL4 plan-4 OAD 0.020
PL4 plan-5 C 0.020
PL4 plan-5 CA 0.020
PL4 plan-5 OXT 0.020
PL4 plan-5 O 0.020
# ------------------------------------------------------
|
