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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
OBF OBF '(2S)-2-amino-4,4-difluorobutanoic ac' peptide 15 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OBF
#
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
OBF N N NH2 0.000 0.000 0.000 0.000
OBF HN1 H H 0.000 0.230 -0.985 -0.059
OBF HN2 H H 0.000 0.727 0.690 -0.150
OBF CA C CH1 0.000 -1.373 0.424 0.300
OBF HA H H 0.000 -1.394 0.940 1.270
OBF CB C CH2 0.000 -1.865 1.375 -0.794
OBF H1B H H 0.000 -2.915 1.619 -0.620
OBF H2B H H 0.000 -1.762 0.892 -1.768
OBF CG C CH1 0.000 -1.030 2.657 -0.767
OBF HG H H 0.000 -1.063 3.094 0.241
OBF FG1 F F 0.000 0.295 2.358 -1.102
OBF FG2 F F 0.000 -1.550 3.571 -1.690
OBF C C C 0.000 -2.272 -0.785 0.354
OBF O O OC -0.500 -1.918 -1.853 -0.193
OBF OXT O OC -0.500 -3.372 -0.720 0.946
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
OBF N n/a CA START
OBF HN1 N . .
OBF HN2 N . .
OBF CA N C .
OBF HA CA . .
OBF CB CA CG .
OBF H1B CB . .
OBF H2B CB . .
OBF CG CB FG2 .
OBF HG CG . .
OBF FG1 CG . .
OBF FG2 CG . .
OBF C CA . END
OBF O C . .
OBF 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
OBF CA N single 1.450 0.020
OBF C CA single 1.500 0.020
OBF HA CA single 1.099 0.020
OBF CB CA single 1.524 0.020
OBF CG CB single 1.524 0.020
OBF HG CG single 1.099 0.020
OBF FG1 CG single 1.370 0.020
OBF FG2 CG single 1.370 0.020
OBF OXT C deloc 1.250 0.020
OBF O C deloc 1.250 0.020
OBF H1B CB single 1.092 0.020
OBF H2B CB single 1.092 0.020
OBF HN1 N single 1.010 0.020
OBF 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
OBF HN1 N HN2 120.000 3.000
OBF HN1 N CA 120.000 3.000
OBF HN2 N CA 120.000 3.000
OBF N CA HA 109.470 3.000
OBF N CA CB 109.470 3.000
OBF N CA C 109.470 3.000
OBF HA CA CB 108.340 3.000
OBF HA CA C 108.810 3.000
OBF CB CA C 109.470 3.000
OBF CA CB H1B 109.470 3.000
OBF CA CB H2B 109.470 3.000
OBF CA CB CG 111.000 3.000
OBF H1B CB H2B 107.900 3.000
OBF H1B CB CG 109.470 3.000
OBF H2B CB CG 109.470 3.000
OBF CB CG HG 108.340 3.000
OBF CB CG FG1 109.500 3.000
OBF CB CG FG2 109.500 3.000
OBF HG CG FG1 109.500 3.000
OBF HG CG FG2 109.500 3.000
OBF FG1 CG FG2 109.500 3.000
OBF CA C O 118.500 3.000
OBF CA C OXT 118.500 3.000
OBF 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
OBF var_1 HN2 N CA C 175.000 20.000 1
OBF var_2 N CA CB CG -65.012 20.000 3
OBF var_3 CA CB CG FG2 -175.015 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
OBF chir_01 CA N CB C negativ
OBF chir_02 CG CB FG1 FG2 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
OBF plan-1 N 0.020
OBF plan-1 CA 0.020
OBF plan-1 HN1 0.020
OBF plan-1 HN2 0.020
OBF plan-2 C 0.020
OBF plan-2 CA 0.020
OBF plan-2 O 0.020
OBF plan-2 OXT 0.020
# ------------------------------------------------------
|
