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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
CSO CSO 'S-HYDROXYCYSTEINE ' peptide 14 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSO
#
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
CSO N N NH2 0.000 0.000 0.000 0.000
CSO HN1 H H 0.000 0.898 0.106 -0.457
CSO HN2 H H 0.000 -0.315 0.712 0.648
CSO CA C CH1 0.000 -0.837 -1.175 -0.275
CSO HA H H 0.000 -0.935 -1.776 0.640
CSO CB C CH2 0.000 -2.222 -0.719 -0.736
CSO HB2 H H 0.000 -2.843 -1.593 -0.940
CSO HB3 H H 0.000 -2.125 -0.122 -1.645
CSO SG S S2 0.000 -2.993 0.282 0.566
CSO OD O OH1 0.000 -2.250 1.606 0.466
CSO HD H H 0.000 -2.503 2.281 1.068
CSO C C C 0.000 -0.196 -2.007 -1.356
CSO O O OC -0.500 0.652 -1.494 -2.119
CSO OXT O OC -0.500 -0.513 -3.209 -1.491
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
CSO N n/a CA START
CSO HN1 N . .
CSO HN2 N . .
CSO CA N C .
CSO HA CA . .
CSO CB CA SG .
CSO HB2 CB . .
CSO HB3 CB . .
CSO SG CB OD .
CSO OD SG HD .
CSO HD OD . .
CSO C CA . END
CSO O C . .
CSO 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
CSO CA N single 1.450 0.020
CSO CB CA single 1.524 0.020
CSO C CA single 1.500 0.020
CSO HA CA single 1.099 0.020
CSO SG CB single 1.762 0.020
CSO HB2 CB single 1.092 0.020
CSO HB3 CB single 1.092 0.020
CSO OD SG single 1.734 0.020
CSO O C deloc 1.250 0.020
CSO OXT C deloc 1.250 0.020
CSO HD OD single 0.967 0.020
CSO HN1 N single 1.010 0.020
CSO 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
CSO HN1 N HN2 120.000 3.000
CSO HN1 N CA 120.000 3.000
CSO HN2 N CA 120.000 3.000
CSO N CA HA 109.470 3.000
CSO N CA CB 109.470 3.000
CSO N CA C 109.470 3.000
CSO HA CA CB 108.340 3.000
CSO HA CA C 108.810 3.000
CSO CB CA C 109.470 3.000
CSO CA CB HB2 109.470 3.000
CSO CA CB HB3 109.470 3.000
CSO CA CB SG 109.500 3.000
CSO HB2 CB HB3 107.900 3.000
CSO HB2 CB SG 109.500 3.000
CSO HB3 CB SG 109.500 3.000
CSO CB SG OD 103.020 3.000
CSO SG OD HD 120.000 3.000
CSO CA C O 118.500 3.000
CSO CA C OXT 118.500 3.000
CSO 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
CSO var_1 HN2 N CA C 175.000 20.000 1
CSO var_2 N CA CB SG -59.948 20.000 3
CSO var_3 CA CB SG OD 74.954 20.000 1
CSO var_4 CB SG OD HD 179.993 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
CSO chir_01 CA N CB C 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
CSO plan-1 N 0.020
CSO plan-1 CA 0.020
CSO plan-1 HN1 0.020
CSO plan-1 HN2 0.020
CSO plan-2 C 0.020
CSO plan-2 CA 0.020
CSO plan-2 O 0.020
CSO plan-2 OXT 0.020
# ------------------------------------------------------
|
