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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
CSX CSX 'S-OXY CYSTEINE ' peptide 14 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSX
#
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
CSX N N NH2 0.000 0.000 0.000 0.000
CSX HN1 H H 0.000 0.181 -0.402 0.912
CSX HN2 H H 0.000 0.331 -0.477 -0.830
CSX CA C CH1 0.000 -0.734 1.262 -0.118
CSX HA H H 0.000 -0.065 2.043 -0.507
CSX CB C CH2 0.000 -1.926 1.092 -1.056
CSX HB2 H H 0.000 -2.572 0.311 -0.651
CSX HB3 H H 0.000 -1.551 0.782 -2.034
CSX SG S S3 0.000 -2.874 2.639 -1.229
CSX HG H H 0.000 -4.000 2.903 -0.683
CSX OD O O 0.000 -2.092 3.543 -2.128
CSX C C C 0.000 -1.180 1.627 1.284
CSX O O OC -0.500 -1.511 0.819 2.180
CSX 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
CSX N n/a CA START
CSX HN1 N . .
CSX HN2 N . .
CSX CA N C .
CSX HA CA . .
CSX CB CA SG .
CSX HB2 CB . .
CSX HB3 CB . .
CSX SG CB OD .
CSX HG SG . .
CSX OD SG . .
CSX C CA . END
CSX O C . .
CSX 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
CSX CA N single 1.450 0.020
CSX CB CA single 1.524 0.020
CSX C CA single 1.500 0.020
CSX HA CA single 1.099 0.020
CSX SG CB single 1.707 0.020
CSX HB2 CB single 1.092 0.020
CSX HB3 CB single 1.092 0.020
CSX OD SG double 1.480 0.020
CSX HG SG single 1.278 0.020
CSX O C deloc 1.250 0.020
CSX OXT C deloc 1.250 0.020
CSX HN1 N single 1.010 0.020
CSX 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
CSX HN1 N HN2 120.000 3.000
CSX HN1 N CA 120.000 3.000
CSX HN2 N CA 120.000 3.000
CSX N CA HA 109.470 3.000
CSX N CA CB 109.470 3.000
CSX N CA C 109.470 3.000
CSX HA CA CB 108.340 3.000
CSX HA CA C 108.810 3.000
CSX CB CA C 109.470 3.000
CSX CA CB HB2 109.470 3.000
CSX CA CB HB3 109.470 3.000
CSX CA CB SG 109.500 3.000
CSX HB2 CB HB3 107.900 3.000
CSX HB2 CB SG 109.500 3.000
CSX HB3 CB SG 109.500 3.000
CSX CB SG HG 99.055 3.000
CSX CB SG OD 107.327 3.000
CSX HG SG OD 100.544 3.000
CSX CA C O 118.500 3.000
CSX CA C OXT 118.500 3.000
CSX 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
CSX var_1 HN2 N CA C 175.000 20.000 1
CSX var_2 N CA CB SG 179.800 20.000 3
CSX var_3 CA CB SG OD 75.878 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
CSX 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
CSX plan-1 N 0.020
CSX plan-1 CA 0.020
CSX plan-1 HN1 0.020
CSX plan-1 HN2 0.020
CSX plan-2 C 0.020
CSX plan-2 CA 0.020
CSX plan-2 O 0.020
CSX plan-2 OXT 0.020
# ------------------------------------------------------
|
