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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
PHA PHA 'PHENYLALANINAL ' non-polymer 22 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PHA
#
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
PHA O O O 0.000 0.000 0.000 0.000
PHA C C C1 0.000 -1.061 -0.060 0.571
PHA HC H H 0.000 -1.105 -0.406 1.590
PHA CA C CH1 0.000 -2.325 0.348 -0.141
PHA HA H H 0.000 -2.799 1.178 0.402
PHA N N NH2 0.000 -1.999 0.781 -1.505
PHA H2 H H 0.000 -1.033 0.859 -1.800
PHA H H H 0.000 -2.739 1.003 -2.161
PHA CB C CH2 0.000 -3.287 -0.838 -0.198
PHA HB2 H H 0.000 -3.528 -1.159 0.817
PHA HB3 H H 0.000 -2.816 -1.663 -0.737
PHA CG C CR6 0.000 -4.549 -0.429 -0.910
PHA CD2 C CR16 0.000 -5.609 0.092 -0.191
PHA HD2 H H 0.000 -5.534 0.202 0.884
PHA CE2 C CR16 0.000 -6.766 0.472 -0.845
PHA HE2 H H 0.000 -7.594 0.888 -0.283
PHA CZ C CR16 0.000 -6.867 0.323 -2.214
PHA HZ H H 0.000 -7.776 0.617 -2.725
PHA CE1 C CR16 0.000 -5.809 -0.202 -2.932
PHA HE1 H H 0.000 -5.888 -0.318 -4.006
PHA CD1 C CR16 0.000 -4.650 -0.578 -2.279
PHA HD1 H H 0.000 -3.821 -0.990 -2.841
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
PHA O n/a C START
PHA C O CA .
PHA HC C . .
PHA CA C CB .
PHA HA CA . .
PHA N CA H .
PHA H2 N . .
PHA H N . .
PHA CB CA CG .
PHA HB2 CB . .
PHA HB3 CB . .
PHA CG CB CD2 .
PHA CD2 CG CE2 .
PHA HD2 CD2 . .
PHA CE2 CD2 CZ .
PHA HE2 CE2 . .
PHA CZ CE2 CE1 .
PHA HZ CZ . .
PHA CE1 CZ CD1 .
PHA HE1 CE1 . .
PHA CD1 CE1 HD1 .
PHA HD1 CD1 . END
PHA 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
PHA N CA single 1.450 0.020
PHA H N single 1.010 0.020
PHA H2 N single 1.010 0.020
PHA CA C single 1.510 0.020
PHA CB CA single 1.524 0.020
PHA HA CA single 1.099 0.020
PHA C O double 1.220 0.020
PHA HC C single 1.077 0.020
PHA CG CB single 1.511 0.020
PHA HB2 CB single 1.092 0.020
PHA HB3 CB single 1.092 0.020
PHA CG CD1 double 1.390 0.020
PHA CD2 CG single 1.390 0.020
PHA CD1 CE1 single 1.390 0.020
PHA HD1 CD1 single 1.083 0.020
PHA CE2 CD2 double 1.390 0.020
PHA HD2 CD2 single 1.083 0.020
PHA CE1 CZ double 1.390 0.020
PHA HE1 CE1 single 1.083 0.020
PHA CZ CE2 single 1.390 0.020
PHA HE2 CE2 single 1.083 0.020
PHA HZ CZ single 1.083 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
PHA O C HC 123.000 3.000
PHA O C CA 120.500 3.000
PHA HC C CA 120.000 3.000
PHA C CA HA 108.810 3.000
PHA C CA N 109.470 3.000
PHA C CA CB 109.470 3.000
PHA HA CA N 109.470 3.000
PHA HA CA CB 108.340 3.000
PHA N CA CB 109.470 3.000
PHA CA N H2 120.000 3.000
PHA CA N H 120.000 3.000
PHA H2 N H 120.000 3.000
PHA CA CB HB2 109.470 3.000
PHA CA CB HB3 109.470 3.000
PHA CA CB CG 109.470 3.000
PHA HB2 CB HB3 107.900 3.000
PHA HB2 CB CG 109.470 3.000
PHA HB3 CB CG 109.470 3.000
PHA CB CG CD2 120.000 3.000
PHA CB CG CD1 120.000 3.000
PHA CD2 CG CD1 120.000 3.000
PHA CG CD2 HD2 120.000 3.000
PHA CG CD2 CE2 120.000 3.000
PHA HD2 CD2 CE2 120.000 3.000
PHA CD2 CE2 HE2 120.000 3.000
PHA CD2 CE2 CZ 120.000 3.000
PHA HE2 CE2 CZ 120.000 3.000
PHA CE2 CZ HZ 120.000 3.000
PHA CE2 CZ CE1 120.000 3.000
PHA HZ CZ CE1 120.000 3.000
PHA CZ CE1 HE1 120.000 3.000
PHA CZ CE1 CD1 120.000 3.000
PHA HE1 CE1 CD1 120.000 3.000
PHA CE1 CD1 HD1 120.000 3.000
PHA CE1 CD1 CG 120.000 3.000
PHA 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
PHA var_1 O C CA CB 119.947 20.000 1
PHA var_2 C CA N H 173.850 20.000 1
PHA var_3 C CA CB CG 179.998 20.000 3
PHA var_4 CA CB CG CD2 -90.291 20.000 2
PHA CONST_1 CB CG CD1 CE1 180.000 0.000 0
PHA CONST_2 CB CG CD2 CE2 180.000 0.000 0
PHA CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
PHA CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
PHA CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
PHA 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
PHA chir_01 CA N C CB 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
PHA plan-1 N 0.020
PHA plan-1 CA 0.020
PHA plan-1 H 0.020
PHA plan-1 H2 0.020
PHA plan-2 C 0.020
PHA plan-2 CA 0.020
PHA plan-2 O 0.020
PHA plan-2 HC 0.020
PHA plan-3 CG 0.020
PHA plan-3 CB 0.020
PHA plan-3 CD1 0.020
PHA plan-3 CD2 0.020
PHA plan-3 CE1 0.020
PHA plan-3 CE2 0.020
PHA plan-3 CZ 0.020
PHA plan-3 HD1 0.020
PHA plan-3 HD2 0.020
PHA plan-3 HE1 0.020
PHA plan-3 HE2 0.020
PHA plan-3 HZ 0.020
# ------------------------------------------------------
|
