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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
YOF YOF '3-FLUOROTYROSINE ' peptide 23 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_YOF
#
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
YOF N N NH2 0.000 0.000 0.000 0.000
YOF HN1 H H 0.000 0.974 -0.109 0.256
YOF HN2 H H 0.000 -0.236 0.325 -0.930
YOF CA C CH1 0.000 -1.060 -0.310 0.968
YOF HA H H 0.000 -1.609 0.608 1.218
YOF CB C CH2 0.000 -2.024 -1.330 0.358
YOF HB2 H H 0.000 -2.810 -1.562 1.079
YOF HB3 H H 0.000 -1.477 -2.242 0.111
YOF CG C CR6 0.000 -2.638 -0.757 -0.891
YOF CD2 C CR16 0.000 -2.023 -0.953 -2.114
YOF HD2 H H 0.000 -1.100 -1.517 -2.172
YOF CE2 C CR16 0.000 -2.584 -0.430 -3.263
YOF HE2 H H 0.000 -2.101 -0.584 -4.220
YOF CZ C CR6 0.000 -3.765 0.293 -3.190
YOF OH O OH1 0.000 -4.318 0.809 -4.320
YOF HH H H 0.000 -4.927 0.163 -4.704
YOF CE1 C CR6 0.000 -4.381 0.489 -1.962
YOF CD1 C CR16 0.000 -3.818 -0.041 -0.815
YOF HD1 H H 0.000 -4.302 0.104 0.143
YOF F F F 0.000 -5.531 1.192 -1.888
YOF C C C 0.000 -0.446 -0.884 2.218
YOF O O OC -0.500 0.620 -1.536 2.151
YOF OXT O OC -0.500 -1.002 -0.707 3.325
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
YOF N n/a CA START
YOF HN1 N . .
YOF HN2 N . .
YOF CA N C .
YOF HA CA . .
YOF CB CA CG .
YOF HB2 CB . .
YOF HB3 CB . .
YOF CG CB CD2 .
YOF CD2 CG CE2 .
YOF HD2 CD2 . .
YOF CE2 CD2 CZ .
YOF HE2 CE2 . .
YOF CZ CE2 CE1 .
YOF OH CZ HH .
YOF HH OH . .
YOF CE1 CZ F .
YOF CD1 CE1 HD1 .
YOF HD1 CD1 . .
YOF F CE1 . .
YOF C CA . END
YOF O C . .
YOF OXT C . .
YOF 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
YOF CA N single 1.450 0.020
YOF C CA single 1.500 0.020
YOF CB CA single 1.524 0.020
YOF HA CA single 1.099 0.020
YOF O C deloc 1.250 0.020
YOF OXT C deloc 1.250 0.020
YOF CG CB single 1.511 0.020
YOF HB2 CB single 1.092 0.020
YOF HB3 CB single 1.092 0.020
YOF CG CD1 double 1.390 0.020
YOF CD2 CG single 1.390 0.020
YOF CD1 CE1 single 1.390 0.020
YOF HD1 CD1 single 1.083 0.020
YOF CE2 CD2 double 1.390 0.020
YOF HD2 CD2 single 1.083 0.020
YOF CE1 CZ double 1.487 0.020
YOF F CE1 single 1.345 0.020
YOF CZ CE2 single 1.390 0.020
YOF HE2 CE2 single 1.083 0.020
YOF OH CZ single 1.362 0.020
YOF HH OH single 0.967 0.020
YOF HN1 N single 1.010 0.020
YOF 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
YOF HN1 N HN2 120.000 3.000
YOF HN1 N CA 120.000 3.000
YOF HN2 N CA 120.000 3.000
YOF N CA HA 109.470 3.000
YOF N CA CB 109.470 3.000
YOF N CA C 109.470 3.000
YOF HA CA CB 108.340 3.000
YOF HA CA C 108.810 3.000
YOF CB CA C 109.470 3.000
YOF CA CB HB2 109.470 3.000
YOF CA CB HB3 109.470 3.000
YOF CA CB CG 109.470 3.000
YOF HB2 CB HB3 107.900 3.000
YOF HB2 CB CG 109.470 3.000
YOF HB3 CB CG 109.470 3.000
YOF CB CG CD2 120.000 3.000
YOF CB CG CD1 120.000 3.000
YOF CD2 CG CD1 120.000 3.000
YOF CG CD2 HD2 120.000 3.000
YOF CG CD2 CE2 120.000 3.000
YOF HD2 CD2 CE2 120.000 3.000
YOF CD2 CE2 HE2 120.000 3.000
YOF CD2 CE2 CZ 120.000 3.000
YOF HE2 CE2 CZ 120.000 3.000
YOF CE2 CZ OH 120.000 3.000
YOF CE2 CZ CE1 120.000 3.000
YOF OH CZ CE1 120.000 3.000
YOF CZ OH HH 109.470 3.000
YOF CZ CE1 CD1 120.000 3.000
YOF CZ CE1 F 120.000 3.000
YOF CD1 CE1 F 120.000 3.000
YOF CE1 CD1 HD1 120.000 3.000
YOF CE1 CD1 CG 120.000 3.000
YOF HD1 CD1 CG 120.000 3.000
YOF CA C O 118.500 3.000
YOF CA C OXT 118.500 3.000
YOF 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
YOF var_1 HN2 N CA C 175.000 20.000 1
YOF var_2 N CA CB CG -60.056 20.000 3
YOF var_3 CA CB CG CD2 90.004 20.000 2
YOF CONST_1 CB CG CD1 CE1 180.000 0.000 0
YOF CONST_2 CB CG CD2 CE2 180.000 0.000 0
YOF CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
YOF CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
YOF var_4 CE2 CZ OH HH 90.083 20.000 1
YOF CONST_5 CE2 CZ CE1 F 180.000 0.000 0
YOF 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
YOF 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
YOF plan-1 N 0.020
YOF plan-1 CA 0.020
YOF plan-1 HN1 0.020
YOF plan-1 HN2 0.020
YOF plan-2 C 0.020
YOF plan-2 CA 0.020
YOF plan-2 O 0.020
YOF plan-2 OXT 0.020
YOF plan-3 CG 0.020
YOF plan-3 CB 0.020
YOF plan-3 CD1 0.020
YOF plan-3 CD2 0.020
YOF plan-3 CE1 0.020
YOF plan-3 CE2 0.020
YOF plan-3 CZ 0.020
YOF plan-3 HD1 0.020
YOF plan-3 HD2 0.020
YOF plan-3 F 0.020
YOF plan-3 HE2 0.020
YOF plan-3 OH 0.020
# ------------------------------------------------------
|
