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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
OHS OHS 'O-(CARBOXYSULFANYL)-4-OXO-L-HOMOSERI' peptide 19 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OHS
#
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
OHS N N NH2 0.000 0.000 0.000 0.000
OHS HN1 H H 0.000 0.510 -0.285 0.827
OHS HN2 H H 0.000 0.075 0.954 -0.329
OHS CA C CH1 0.000 -0.841 -0.961 -0.714
OHS HA1 H H 0.000 -0.518 -1.012 -1.763
OHS CB C CH2 0.000 -2.306 -0.532 -0.661
OHS HB2 H H 0.000 -2.391 0.460 -1.110
OHS HB3 H H 0.000 -2.613 -0.483 0.386
OHS CG C C 0.000 -3.196 -1.500 -1.404
OHS OD1 O O -0.500 -4.090 -2.176 -0.848
OHS OD2 O O2 -0.500 -2.900 -1.488 -2.620
OHS SE S S2 0.000 -3.760 -2.502 -3.709
OHS CZ C C 0.000 -2.939 -2.074 -5.211
OHS OZ O OH1 0.000 -3.375 -2.683 -6.348
OHS HZ H H 0.000 -2.868 -2.362 -7.109
OHS OW O O 0.000 -2.033 -1.251 -5.217
OHS C C C 0.000 -0.663 -2.325 -0.073
OHS OXT O OC -0.500 -0.751 -3.248 -0.913
OHS O O OC -0.500 -0.459 -2.534 1.143
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
OHS N n/a CA START
OHS HN1 N . .
OHS HN2 N . .
OHS CA N C .
OHS HA1 CA . .
OHS CB CA CG .
OHS HB2 CB . .
OHS HB3 CB . .
OHS CG CB OD2 .
OHS OD1 CG . .
OHS OD2 CG SE .
OHS SE OD2 CZ .
OHS CZ SE OW .
OHS OZ CZ HZ .
OHS HZ OZ . .
OHS OW CZ . .
OHS C CA . END
OHS OXT C . .
OHS O 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
OHS OXT C deloc 1.250 0.020
OHS O C deloc 1.250 0.020
OHS C CA single 1.500 0.020
OHS CA N single 1.450 0.020
OHS CB CA single 1.524 0.020
OHS HA1 CA single 1.099 0.020
OHS CG CB single 1.510 0.020
OHS HB2 CB single 1.092 0.020
OHS HB3 CB single 1.092 0.020
OHS OD1 CG deloc 1.220 0.020
OHS OD2 CG deloc 1.454 0.020
OHS SE OD2 single 1.635 0.020
OHS CZ SE single 1.665 0.020
OHS OW CZ double 1.220 0.020
OHS OZ CZ single 1.330 0.020
OHS HZ OZ single 0.967 0.020
OHS HN1 N single 1.010 0.020
OHS 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
OHS HN1 N HN2 120.000 3.000
OHS HN1 N CA 120.000 3.000
OHS HN2 N CA 120.000 3.000
OHS N CA HA1 109.470 3.000
OHS N CA CB 109.470 3.000
OHS N CA C 109.470 3.000
OHS HA1 CA CB 108.340 3.000
OHS HA1 CA C 108.810 3.000
OHS CB CA C 109.470 3.000
OHS CA CB HB2 109.470 3.000
OHS CA CB HB3 109.470 3.000
OHS CA CB CG 109.470 3.000
OHS HB2 CB HB3 107.900 3.000
OHS HB2 CB CG 109.470 3.000
OHS HB3 CB CG 109.470 3.000
OHS CB CG OD1 120.500 3.000
OHS CB CG OD2 120.000 3.000
OHS OD1 CG OD2 119.000 3.000
OHS CG OD2 SE 120.000 3.000
OHS OD2 SE CZ 99.436 3.000
OHS SE CZ OZ 120.000 3.000
OHS SE CZ OW 120.000 3.000
OHS OZ CZ OW 119.000 3.000
OHS CZ OZ HZ 109.470 3.000
OHS CA C OXT 118.500 3.000
OHS CA C O 118.500 3.000
OHS OXT C O 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
OHS var_1 HN2 N CA C 175.000 20.000 1
OHS var_2 N CA CB CG 179.398 20.000 3
OHS var_3 CA CB CG OD2 -64.327 20.000 3
OHS var_4 CB CG OD2 SE -179.999 20.000 1
OHS var_5 CG OD2 SE CZ -179.958 20.000 1
OHS var_6 OD2 SE CZ OW 0.013 20.000 1
OHS var_7 SE CZ OZ HZ 178.922 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
OHS chir_01 CA C N 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
OHS plan-1 C 0.020
OHS plan-1 OXT 0.020
OHS plan-1 O 0.020
OHS plan-1 CA 0.020
OHS plan-2 N 0.020
OHS plan-2 CA 0.020
OHS plan-2 HN1 0.020
OHS plan-2 HN2 0.020
OHS plan-3 CG 0.020
OHS plan-3 CB 0.020
OHS plan-3 OD1 0.020
OHS plan-3 OD2 0.020
OHS plan-4 CZ 0.020
OHS plan-4 SE 0.020
OHS plan-4 OW 0.020
OHS plan-4 OZ 0.020
# ------------------------------------------------------
|
