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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
MF3 MF3 '2-AMINO-4-TRIFLUOROMETHYLSULFANYL-BU' peptide 19 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MF3
#
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
MF3 N N NH2 0.000 0.000 0.000 0.000
MF3 HN1 H H 0.000 0.869 -0.423 0.306
MF3 HN2 H H 0.000 -0.149 0.171 -0.988
MF3 CA C CH1 0.000 -1.034 0.361 0.979
MF3 HA H H 0.000 -1.162 1.453 0.990
MF3 CB C CH2 0.000 -2.356 -0.303 0.593
MF3 HB2 H H 0.000 -3.123 -0.035 1.323
MF3 HB3 H H 0.000 -2.228 -1.388 0.584
MF3 CG C CH2 0.000 -2.782 0.173 -0.795
MF3 HG2 H H 0.000 -2.013 -0.094 -1.523
MF3 HG3 H H 0.000 -2.908 1.258 -0.784
MF3 SD S S2 0.000 -4.349 -0.614 -1.252
MF3 CE C CT 0.000 -4.603 0.113 -2.894
MF3 FZ1 F F 0.000 -5.792 -0.375 -3.443
MF3 FZ2 F F 0.000 -4.678 1.506 -2.780
MF3 FZ3 F F 0.000 -3.530 -0.228 -3.726
MF3 C C C 0.000 -0.615 -0.108 2.348
MF3 O O OC -0.500 0.103 -1.125 2.468
MF3 OXT O OC -0.500 -0.985 0.519 3.365
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
MF3 N n/a CA START
MF3 HN1 N . .
MF3 HN2 N . .
MF3 CA N C .
MF3 HA CA . .
MF3 CB CA CG .
MF3 HB2 CB . .
MF3 HB3 CB . .
MF3 CG CB SD .
MF3 HG2 CG . .
MF3 HG3 CG . .
MF3 SD CG CE .
MF3 CE SD FZ3 .
MF3 FZ1 CE . .
MF3 FZ2 CE . .
MF3 FZ3 CE . .
MF3 C CA . END
MF3 O C . .
MF3 OXT C . .
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
MF3 CA N single 1.450 0.020
MF3 C CA single 1.500 0.020
MF3 CB CA single 1.524 0.020
MF3 HA CA single 1.099 0.020
MF3 O C deloc 1.250 0.020
MF3 OXT C deloc 1.250 0.020
MF3 CG CB single 1.524 0.020
MF3 HB2 CB single 1.092 0.020
MF3 HB3 CB single 1.092 0.020
MF3 SD CG single 1.762 0.020
MF3 HG2 CG single 1.092 0.020
MF3 HG3 CG single 1.092 0.020
MF3 CE SD single 1.762 0.020
MF3 FZ1 CE single 1.320 0.020
MF3 FZ2 CE single 1.320 0.020
MF3 FZ3 CE single 1.320 0.020
MF3 HN1 N single 1.010 0.020
MF3 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
MF3 HN1 N HN2 120.000 3.000
MF3 HN1 N CA 120.000 3.000
MF3 HN2 N CA 120.000 3.000
MF3 N CA HA 109.470 3.000
MF3 N CA CB 109.470 3.000
MF3 N CA C 109.470 3.000
MF3 HA CA CB 108.340 3.000
MF3 HA CA C 108.810 3.000
MF3 CB CA C 109.470 3.000
MF3 CA CB HB2 109.470 3.000
MF3 CA CB HB3 109.470 3.000
MF3 CA CB CG 111.000 3.000
MF3 HB2 CB HB3 107.900 3.000
MF3 HB2 CB CG 109.470 3.000
MF3 HB3 CB CG 109.470 3.000
MF3 CB CG HG2 109.470 3.000
MF3 CB CG HG3 109.470 3.000
MF3 CB CG SD 109.500 3.000
MF3 HG2 CG HG3 107.900 3.000
MF3 HG2 CG SD 109.500 3.000
MF3 HG3 CG SD 109.500 3.000
MF3 CG SD CE 100.058 3.000
MF3 SD CE FZ1 109.500 3.000
MF3 SD CE FZ2 109.500 3.000
MF3 SD CE FZ3 109.500 3.000
MF3 FZ1 CE FZ2 109.470 3.000
MF3 FZ1 CE FZ3 109.470 3.000
MF3 FZ2 CE FZ3 109.470 3.000
MF3 CA C O 118.500 3.000
MF3 CA C OXT 118.500 3.000
MF3 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
MF3 var_1 HN2 N CA C 175.000 20.000 1
MF3 var_2 N CA CB CG -59.996 20.000 3
MF3 var_3 CA CB CG SD 179.997 20.000 3
MF3 var_4 CB CG SD CE -179.968 20.000 1
MF3 var_5 CG SD CE FZ3 59.943 20.000 1
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
MF3 chir_01 CA N C CB positiv
MF3 chir_02 CE SD FZ1 FZ2 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
MF3 plan-1 N 0.020
MF3 plan-1 CA 0.020
MF3 plan-1 HN1 0.020
MF3 plan-1 HN2 0.020
MF3 plan-2 C 0.020
MF3 plan-2 CA 0.020
MF3 plan-2 O 0.020
MF3 plan-2 OXT 0.020
# ------------------------------------------------------
|
