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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
PFF PFF '4-FLUORO-L-PHENYLALANINE ' peptide 22 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PFF
#
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
PFF N N NH2 0.000 0.000 0.000 0.000
PFF HN1 H H 0.000 0.040 -0.983 -0.222
PFF HN2 H H 0.000 -0.851 0.521 -0.148
PFF CA C CH1 0.000 1.164 0.663 0.531
PFF HA H H 0.000 1.513 1.392 -0.213
PFF CB C CH2 0.000 0.828 1.420 1.822
PFF HB2 H H 0.000 0.822 0.695 2.639
PFF HB3 H H 0.000 -0.171 1.845 1.706
PFF CG C CR6 0.000 1.813 2.522 2.132
PFF CD2 C CR16 0.000 1.581 3.797 1.638
PFF HD2 H H 0.000 0.704 4.000 1.037
PFF CE2 C CR16 0.000 2.492 4.815 1.925
PFF HE2 H H 0.000 2.322 5.815 1.545
PFF CZ C CR6 0.000 3.620 4.546 2.700
PFF CE1 C CR16 0.000 3.838 3.258 3.190
PFF HE1 H H 0.000 4.713 3.049 3.792
PFF CD1 C CR16 0.000 2.928 2.239 2.903
PFF HD1 H H 0.000 3.092 1.237 3.281
PFF F F F 0.000 4.492 5.523 2.974
PFF C C C 0.000 2.290 -0.328 0.789
PFF O O OC -0.500 2.090 -1.502 1.170
PFF OXT O OC -0.500 3.440 0.118 0.581
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
PFF N n/a CA START
PFF HN1 N . .
PFF HN2 N . .
PFF CA N C .
PFF HA CA . .
PFF CB CA CG .
PFF HB2 CB . .
PFF HB3 CB . .
PFF CG CB CD2 .
PFF CD2 CG CE2 .
PFF HD2 CD2 . .
PFF CE2 CD2 CZ .
PFF HE2 CE2 . .
PFF CZ CE2 F .
PFF CE1 CZ CD1 .
PFF HE1 CE1 . .
PFF CD1 CE1 HD1 .
PFF HD1 CD1 . .
PFF F CZ . .
PFF C CA . END
PFF O C . .
PFF OXT C . .
PFF 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
PFF CA N single 1.450 0.020
PFF C CA single 1.500 0.020
PFF CB CA single 1.524 0.020
PFF HA CA single 1.099 0.020
PFF O C deloc 1.250 0.020
PFF OXT C deloc 1.250 0.020
PFF CG CB single 1.511 0.020
PFF HB2 CB single 1.092 0.020
PFF HB3 CB single 1.092 0.020
PFF CG CD1 double 1.390 0.020
PFF CD2 CG single 1.390 0.020
PFF CD1 CE1 single 1.390 0.020
PFF HD1 CD1 single 1.083 0.020
PFF CE2 CD2 double 1.390 0.020
PFF HD2 CD2 single 1.083 0.020
PFF CE1 CZ double 1.390 0.020
PFF HE1 CE1 single 1.083 0.020
PFF CZ CE2 single 1.390 0.020
PFF HE2 CE2 single 1.083 0.020
PFF F CZ single 1.345 0.020
PFF HN1 N single 1.010 0.020
PFF HN2 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
PFF HN1 N HN2 120.000 3.000
PFF HN1 N CA 120.000 3.000
PFF HN2 N CA 120.000 3.000
PFF N CA HA 109.470 3.000
PFF N CA CB 109.470 3.000
PFF N CA C 109.470 3.000
PFF HA CA CB 108.340 3.000
PFF HA CA C 108.810 3.000
PFF CB CA C 109.470 3.000
PFF CA CB HB2 109.470 3.000
PFF CA CB HB3 109.470 3.000
PFF CA CB CG 109.470 3.000
PFF HB2 CB HB3 107.900 3.000
PFF HB2 CB CG 109.470 3.000
PFF HB3 CB CG 109.470 3.000
PFF CB CG CD2 120.000 3.000
PFF CB CG CD1 120.000 3.000
PFF CD2 CG CD1 120.000 3.000
PFF CG CD2 HD2 120.000 3.000
PFF CG CD2 CE2 120.000 3.000
PFF HD2 CD2 CE2 120.000 3.000
PFF CD2 CE2 HE2 120.000 3.000
PFF CD2 CE2 CZ 120.000 3.000
PFF HE2 CE2 CZ 120.000 3.000
PFF CE2 CZ CE1 120.000 3.000
PFF CE2 CZ F 120.000 3.000
PFF CE1 CZ F 120.000 3.000
PFF CZ CE1 HE1 120.000 3.000
PFF CZ CE1 CD1 120.000 3.000
PFF HE1 CE1 CD1 120.000 3.000
PFF CE1 CD1 HD1 120.000 3.000
PFF CE1 CD1 CG 120.000 3.000
PFF HD1 CD1 CG 120.000 3.000
PFF CA C O 118.500 3.000
PFF CA C OXT 118.500 3.000
PFF O C OXT 123.000 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
PFF var_1 HN2 N CA C 175.000 20.000 1
PFF var_2 N CA CB CG -158.204 20.000 3
PFF var_3 CA CB CG CD2 89.971 20.000 2
PFF CONST_1 CB CG CD1 CE1 180.000 0.000 0
PFF CONST_2 CB CG CD2 CE2 180.000 0.000 0
PFF CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
PFF CONST_4 CD2 CE2 CZ F 180.000 0.000 0
PFF CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
PFF 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
PFF 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
PFF plan-1 N 0.020
PFF plan-1 CA 0.020
PFF plan-1 HN1 0.020
PFF plan-1 HN2 0.020
PFF plan-2 C 0.020
PFF plan-2 CA 0.020
PFF plan-2 O 0.020
PFF plan-2 OXT 0.020
PFF plan-3 CG 0.020
PFF plan-3 CB 0.020
PFF plan-3 CD1 0.020
PFF plan-3 CD2 0.020
PFF plan-3 CE1 0.020
PFF plan-3 CE2 0.020
PFF plan-3 CZ 0.020
PFF plan-3 HD1 0.020
PFF plan-3 HD2 0.020
PFF plan-3 HE1 0.020
PFF plan-3 HE2 0.020
PFF plan-3 F 0.020
# ------------------------------------------------------
|
