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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
PTA PTA '[(1-AMINO-3-METHYL-BUTYL)-HYDROXY-PH' non-polymer 28 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PTA
#
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
PTA OXT O OC -0.500 0.000 0.000 0.000
PTA C C C 0.000 -0.969 0.790 -0.050
PTA O O OC -0.500 -0.932 1.776 -0.819
PTA CM C CH2 0.000 -2.179 0.554 0.815
PTA HM1 H H 0.000 -2.537 1.508 1.207
PTA HM2 H H 0.000 -1.909 -0.101 1.646
PTA P P P 0.000 -3.492 -0.229 -0.177
PTA O1P O O 0.000 -3.773 0.602 -1.369
PTA O2P O OH1 0.000 -3.012 -1.692 -0.644
PTA HOP2 H H 0.000 -2.843 -2.379 0.016
PTA CA C CH1 0.000 -5.006 -0.379 0.829
PTA HA H H 0.000 -4.784 -0.949 1.742
PTA N N NH2 0.000 -5.488 0.960 1.192
PTA H2 H H 0.000 -6.385 1.289 0.856
PTA H H H 0.000 -4.925 1.564 1.780
PTA CB C CH2 0.000 -6.084 -1.107 0.022
PTA HB2 H H 0.000 -5.706 -2.082 -0.292
PTA HB3 H H 0.000 -6.339 -0.515 -0.860
PTA CG C CH1 0.000 -7.330 -1.295 0.890
PTA HG H H 0.000 -7.648 -0.323 1.291
PTA CD2 C CH3 0.000 -7.006 -2.243 2.048
PTA HD23 H H 0.000 -7.892 -2.459 2.587
PTA HD22 H H 0.000 -6.599 -3.143 1.666
PTA HD21 H H 0.000 -6.303 -1.785 2.695
PTA CD1 C CH3 0.000 -8.457 -1.891 0.043
PTA HD13 H H 0.000 -9.320 -2.021 0.644
PTA HD12 H H 0.000 -8.681 -1.235 -0.758
PTA HD11 H H 0.000 -8.151 -2.828 -0.344
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
PTA OXT n/a C START
PTA C OXT CM .
PTA O C . .
PTA CM C P .
PTA HM1 CM . .
PTA HM2 CM . .
PTA P CM CA .
PTA O1P P . .
PTA O2P P HOP2 .
PTA HOP2 O2P . .
PTA CA P CB .
PTA HA CA . .
PTA N CA H .
PTA H2 N . .
PTA H N . .
PTA CB CA CG .
PTA HB2 CB . .
PTA HB3 CB . .
PTA CG CB CD1 .
PTA HG CG . .
PTA CD2 CG HD21 .
PTA HD23 CD2 . .
PTA HD22 CD2 . .
PTA HD21 CD2 . .
PTA CD1 CG HD11 .
PTA HD13 CD1 . .
PTA HD12 CD1 . .
PTA HD11 CD1 . 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
PTA N CA single 1.450 0.020
PTA H N single 1.010 0.020
PTA H2 N single 1.010 0.020
PTA CB CA single 1.524 0.020
PTA CA P single 1.815 0.020
PTA HA CA single 1.099 0.020
PTA CG CB single 1.524 0.020
PTA HB2 CB single 1.092 0.020
PTA HB3 CB single 1.092 0.020
PTA CD1 CG single 1.524 0.020
PTA CD2 CG single 1.524 0.020
PTA HG CG single 1.099 0.020
PTA HD11 CD1 single 1.059 0.020
PTA HD12 CD1 single 1.059 0.020
PTA HD13 CD1 single 1.059 0.020
PTA HD21 CD2 single 1.059 0.020
PTA HD22 CD2 single 1.059 0.020
PTA HD23 CD2 single 1.059 0.020
PTA O1P P double 1.480 0.020
PTA O2P P single 1.610 0.020
PTA P CM single 1.812 0.020
PTA HOP2 O2P single 0.967 0.020
PTA CM C single 1.510 0.020
PTA HM1 CM single 1.092 0.020
PTA HM2 CM single 1.092 0.020
PTA O C deloc 1.250 0.020
PTA 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
PTA OXT C O 123.000 3.000
PTA OXT C CM 118.500 3.000
PTA O C CM 118.500 3.000
PTA C CM HM1 109.470 3.000
PTA C CM HM2 109.470 3.000
PTA C CM P 109.500 3.000
PTA HM1 CM HM2 107.900 3.000
PTA HM1 CM P 109.500 3.000
PTA HM2 CM P 109.500 3.000
PTA CM P O1P 109.500 3.000
PTA CM P O2P 109.500 3.000
PTA CM P CA 109.500 3.000
PTA O1P P O2P 109.500 3.000
PTA O1P P CA 109.500 3.000
PTA O2P P CA 109.500 3.000
PTA P O2P HOP2 120.000 3.000
PTA P CA HA 109.500 3.000
PTA P CA N 109.500 3.000
PTA P CA CB 109.500 3.000
PTA HA CA N 109.470 3.000
PTA HA CA CB 108.340 3.000
PTA N CA CB 109.470 3.000
PTA CA N H2 120.000 3.000
PTA CA N H 120.000 3.000
PTA H2 N H 120.000 3.000
PTA CA CB HB2 109.470 3.000
PTA CA CB HB3 109.470 3.000
PTA CA CB CG 111.000 3.000
PTA HB2 CB HB3 107.900 3.000
PTA HB2 CB CG 109.470 3.000
PTA HB3 CB CG 109.470 3.000
PTA CB CG HG 108.340 3.000
PTA CB CG CD2 111.000 3.000
PTA CB CG CD1 111.000 3.000
PTA HG CG CD2 108.340 3.000
PTA HG CG CD1 108.340 3.000
PTA CD2 CG CD1 111.000 3.000
PTA CG CD2 HD23 109.470 3.000
PTA CG CD2 HD22 109.470 3.000
PTA CG CD2 HD21 109.470 3.000
PTA HD23 CD2 HD22 109.470 3.000
PTA HD23 CD2 HD21 109.470 3.000
PTA HD22 CD2 HD21 109.470 3.000
PTA CG CD1 HD13 109.470 3.000
PTA CG CD1 HD12 109.470 3.000
PTA CG CD1 HD11 109.470 3.000
PTA HD13 CD1 HD12 109.470 3.000
PTA HD13 CD1 HD11 109.470 3.000
PTA HD12 CD1 HD11 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
PTA var_1 OXT C CM P -100.021 20.000 3
PTA var_2 C CM P CA -174.993 20.000 1
PTA var_3 CM P O2P HOP2 63.950 20.000 1
PTA var_4 CM P CA CB -176.872 20.000 1
PTA var_5 P CA N H -63.928 20.000 1
PTA var_6 P CA CB CG 177.152 20.000 3
PTA var_7 CA CB CG CD1 174.175 20.000 3
PTA var_8 CB CG CD2 HD21 66.176 20.000 3
PTA var_9 CB CG CD1 HD11 60.011 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
PTA chir_01 CA N CB P negativ
PTA chir_02 CG CB CD1 CD2 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
PTA plan-1 N 0.020
PTA plan-1 CA 0.020
PTA plan-1 H 0.020
PTA plan-1 H2 0.020
PTA plan-2 C 0.020
PTA plan-2 CM 0.020
PTA plan-2 O 0.020
PTA plan-2 OXT 0.020
# ------------------------------------------------------
|
