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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
0CS 0CS '3-[(S)-HYDROPEROXYSULFINYL]-L-ALANIN' peptide 16 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_0CS
#
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
0CS N N NH2 0.000 0.000 0.000 0.000
0CS HN1 H H 0.000 0.181 -0.402 0.912
0CS HN2 H H 0.000 0.331 -0.477 -0.830
0CS CA C CH1 0.000 -0.734 1.262 -0.118
0CS HA H H 0.000 -0.065 2.043 -0.507
0CS CB C CH2 0.000 -1.926 1.092 -1.056
0CS HB2 H H 0.000 -2.572 0.311 -0.651
0CS HB3 H H 0.000 -1.551 0.782 -2.034
0CS SG S S3 0.000 -2.874 2.639 -1.229
0CS OD1 O O 0.000 -1.937 3.664 -1.785
0CS OD2 O O2 0.000 -3.856 2.078 -2.374
0CS OD3 O OH1 0.000 -4.800 3.103 -2.776
0CS HD3 H H 0.000 -4.663 3.636 -3.589
0CS C C C 0.000 -1.180 1.627 1.284
0CS O O OC -0.500 -1.511 0.819 2.180
0CS OXT O OC -0.500 -1.203 2.869 1.433
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
0CS N n/a CA START
0CS HN1 N . .
0CS HN2 N . .
0CS CA N C .
0CS HA CA . .
0CS CB CA SG .
0CS HB2 CB . .
0CS HB3 CB . .
0CS SG CB OD2 .
0CS OD1 SG . .
0CS OD2 SG OD3 .
0CS OD3 OD2 HD3 .
0CS HD3 OD3 . .
0CS C CA . END
0CS O C . .
0CS 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
0CS CA N single 1.450 0.020
0CS CB CA single 1.524 0.020
0CS C CA single 1.500 0.020
0CS HA CA single 1.099 0.020
0CS SG CB single 1.707 0.020
0CS HB2 CB single 1.092 0.020
0CS HB3 CB single 1.092 0.020
0CS O C deloc 1.250 0.020
0CS OXT C deloc 1.250 0.020
0CS OD1 SG double 1.480 0.020
0CS OD2 SG single 1.579 0.020
0CS OD3 OD2 single 1.369 0.020
0CS HD3 OD3 single 0.967 0.020
0CS HN1 N single 1.010 0.020
0CS 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
0CS HN1 N HN2 120.000 3.000
0CS HN1 N CA 120.000 3.000
0CS HN2 N CA 120.000 3.000
0CS N CA HA 109.470 3.000
0CS N CA CB 109.470 3.000
0CS N CA C 109.470 3.000
0CS HA CA CB 108.340 3.000
0CS HA CA C 108.810 3.000
0CS CB CA C 109.470 3.000
0CS CA CB HB2 109.470 3.000
0CS CA CB HB3 109.470 3.000
0CS CA CB SG 109.500 3.000
0CS HB2 CB HB3 107.900 3.000
0CS HB2 CB SG 109.500 3.000
0CS HB3 CB SG 109.500 3.000
0CS CB SG OD1 106.905 3.000
0CS CB SG OD2 95.095 3.000
0CS OD1 SG OD2 110.886 3.000
0CS SG OD2 OD3 120.000 3.000
0CS OD2 OD3 HD3 120.000 3.000
0CS CA C O 118.500 3.000
0CS CA C OXT 118.500 3.000
0CS 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
0CS var_1 HN2 N CA C 175.000 20.000 1
0CS var_2 N CA CB SG 179.800 20.000 3
0CS var_3 CA CB SG OD2 173.642 20.000 1
0CS var_4 CB SG OD2 OD3 179.983 20.000 1
0CS var_5 SG OD2 OD3 HD3 99.566 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
0CS chir_01 CA N CB C negativ
0CS chir_02 SG CB OD1 OD2 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
0CS plan-1 N 0.020
0CS plan-1 CA 0.020
0CS plan-1 HN1 0.020
0CS plan-1 HN2 0.020
0CS plan-2 C 0.020
0CS plan-2 CA 0.020
0CS plan-2 O 0.020
0CS plan-2 OXT 0.020
# ------------------------------------------------------
|
