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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
PSA PSA '3-HYDROXY-4-AMINO-5-PHENYLPENTANOIC ' non-polymer 29 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PSA
#
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
PSA OXT O OC -0.500 0.000 0.000 0.000
PSA C C C 0.000 -1.077 -0.576 -0.269
PSA O O OC -0.500 -1.092 -1.810 -0.474
PSA CM C CH2 0.000 -2.357 0.216 -0.345
PSA HM1 H H 0.000 -2.264 0.981 -1.119
PSA HM2 H H 0.000 -2.545 0.695 0.618
PSA CH C CH1 0.000 -3.517 -0.720 -0.687
PSA HC H H 0.000 -3.609 -1.489 0.093
PSA OH O OH1 0.000 -3.268 -1.346 -1.945
PSA HH H H 0.000 -3.188 -0.670 -2.631
PSA CA C CH1 0.000 -4.816 0.084 -0.763
PSA HA H H 0.000 -5.006 0.566 0.206
PSA N N NH2 0.000 -4.693 1.111 -1.805
PSA H2 H H 0.000 -3.808 1.260 -2.275
PSA H H H 0.000 -5.493 1.678 -2.061
PSA CB C CH2 0.000 -5.976 -0.853 -1.104
PSA HB2 H H 0.000 -6.066 -1.616 -0.328
PSA HB3 H H 0.000 -5.785 -1.333 -2.066
PSA CG C CR6 0.000 -7.255 -0.060 -1.181
PSA CD2 C CR16 0.000 -8.033 0.106 -0.051
PSA HD2 H H 0.000 -7.724 -0.334 0.889
PSA CE2 C CR16 0.000 -9.205 0.836 -0.121
PSA HE2 H H 0.000 -9.812 0.972 0.766
PSA CZ C CR16 0.000 -9.604 1.391 -1.322
PSA HZ H H 0.000 -10.523 1.961 -1.378
PSA CE1 C CR16 0.000 -8.828 1.220 -2.452
PSA HE1 H H 0.000 -9.139 1.655 -3.394
PSA CD1 C CR16 0.000 -7.654 0.494 -2.382
PSA HD1 H H 0.000 -7.046 0.360 -3.269
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
PSA OXT n/a C START
PSA C OXT CM .
PSA O C . .
PSA CM C CH .
PSA HM1 CM . .
PSA HM2 CM . .
PSA CH CM CA .
PSA HC CH . .
PSA OH CH HH .
PSA HH OH . .
PSA CA CH CB .
PSA HA CA . .
PSA N CA H .
PSA H2 N . .
PSA H N . .
PSA CB CA CG .
PSA HB2 CB . .
PSA HB3 CB . .
PSA CG CB CD2 .
PSA CD2 CG CE2 .
PSA HD2 CD2 . .
PSA CE2 CD2 CZ .
PSA HE2 CE2 . .
PSA CZ CE2 CE1 .
PSA HZ CZ . .
PSA CE1 CZ CD1 .
PSA HE1 CE1 . .
PSA CD1 CE1 HD1 .
PSA HD1 CD1 . END
PSA CG CD1 . 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
PSA N CA single 1.450 0.020
PSA H N single 1.010 0.020
PSA H2 N single 1.010 0.020
PSA CB CA single 1.524 0.020
PSA CA CH single 1.524 0.020
PSA HA CA single 1.099 0.020
PSA CG CB single 1.511 0.020
PSA HB2 CB single 1.092 0.020
PSA HB3 CB single 1.092 0.020
PSA CG CD1 double 1.390 0.020
PSA CD2 CG single 1.390 0.020
PSA CD1 CE1 single 1.390 0.020
PSA HD1 CD1 single 1.083 0.020
PSA CE2 CD2 double 1.390 0.020
PSA HD2 CD2 single 1.083 0.020
PSA CE1 CZ double 1.390 0.020
PSA HE1 CE1 single 1.083 0.020
PSA CZ CE2 single 1.390 0.020
PSA HE2 CE2 single 1.083 0.020
PSA HZ CZ single 1.083 0.020
PSA OH CH single 1.432 0.020
PSA CH CM single 1.524 0.020
PSA HC CH single 1.099 0.020
PSA HH OH single 0.967 0.020
PSA CM C single 1.510 0.020
PSA HM1 CM single 1.092 0.020
PSA HM2 CM single 1.092 0.020
PSA O C deloc 1.250 0.020
PSA C OXT 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
PSA OXT C O 123.000 3.000
PSA OXT C CM 118.500 3.000
PSA O C CM 118.500 3.000
PSA C CM HM1 109.470 3.000
PSA C CM HM2 109.470 3.000
PSA C CM CH 109.470 3.000
PSA HM1 CM HM2 107.900 3.000
PSA HM1 CM CH 109.470 3.000
PSA HM2 CM CH 109.470 3.000
PSA CM CH HC 108.340 3.000
PSA CM CH OH 109.470 3.000
PSA CM CH CA 111.000 3.000
PSA HC CH OH 109.470 3.000
PSA HC CH CA 108.340 3.000
PSA OH CH CA 109.470 3.000
PSA CH OH HH 109.470 3.000
PSA CH CA HA 108.340 3.000
PSA CH CA N 109.470 3.000
PSA CH CA CB 111.000 3.000
PSA HA CA N 109.470 3.000
PSA HA CA CB 108.340 3.000
PSA N CA CB 109.470 3.000
PSA CA N H2 120.000 3.000
PSA CA N H 120.000 3.000
PSA H2 N H 120.000 3.000
PSA CA CB HB2 109.470 3.000
PSA CA CB HB3 109.470 3.000
PSA CA CB CG 109.470 3.000
PSA HB2 CB HB3 107.900 3.000
PSA HB2 CB CG 109.470 3.000
PSA HB3 CB CG 109.470 3.000
PSA CB CG CD2 120.000 3.000
PSA CB CG CD1 120.000 3.000
PSA CD2 CG CD1 120.000 3.000
PSA CG CD2 HD2 120.000 3.000
PSA CG CD2 CE2 120.000 3.000
PSA HD2 CD2 CE2 120.000 3.000
PSA CD2 CE2 HE2 120.000 3.000
PSA CD2 CE2 CZ 120.000 3.000
PSA HE2 CE2 CZ 120.000 3.000
PSA CE2 CZ HZ 120.000 3.000
PSA CE2 CZ CE1 120.000 3.000
PSA HZ CZ CE1 120.000 3.000
PSA CZ CE1 HE1 120.000 3.000
PSA CZ CE1 CD1 120.000 3.000
PSA HE1 CE1 CD1 120.000 3.000
PSA CE1 CD1 HD1 120.000 3.000
PSA CE1 CD1 CG 120.000 3.000
PSA HD1 CD1 CG 120.000 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
PSA var_1 OXT C CM CH 179.991 20.000 3
PSA var_2 C CM CH CA 179.968 20.000 3
PSA var_3 CM CH OH HH -60.065 20.000 1
PSA var_4 CM CH CA CB -179.962 20.000 3
PSA var_5 CH CA N H 173.754 20.000 1
PSA var_6 CH CA CB CG -179.928 20.000 3
PSA var_7 CA CB CG CD2 -90.325 20.000 2
PSA CONST_1 CB CG CD1 CE1 180.000 0.000 0
PSA CONST_2 CB CG CD2 CE2 180.000 0.000 0
PSA CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
PSA CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
PSA CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
PSA CONST_6 CZ CE1 CD1 CG 0.000 0.000 0
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
PSA chir_01 CA N CB CH negativ
PSA chir_02 CH CA OH CM 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
PSA plan-1 N 0.020
PSA plan-1 CA 0.020
PSA plan-1 H 0.020
PSA plan-1 H2 0.020
PSA plan-2 CG 0.020
PSA plan-2 CB 0.020
PSA plan-2 CD1 0.020
PSA plan-2 CD2 0.020
PSA plan-2 CE1 0.020
PSA plan-2 CE2 0.020
PSA plan-2 CZ 0.020
PSA plan-2 HD1 0.020
PSA plan-2 HD2 0.020
PSA plan-2 HE1 0.020
PSA plan-2 HE2 0.020
PSA plan-2 HZ 0.020
PSA plan-3 C 0.020
PSA plan-3 CM 0.020
PSA plan-3 O 0.020
PSA plan-3 OXT 0.020
# ------------------------------------------------------
|
