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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
CSU CSU 'CYSTEINE-S-SULFONIC ACID ' peptide 17 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSU
#
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
CSU N N NH2 0.000 0.000 0.000 0.000
CSU HN1 H H 0.000 0.734 0.238 -0.650
CSU HN2 H H 0.000 0.208 -0.124 0.979
CSU CA C CH1 0.000 -1.352 -0.163 -0.473
CSU HA H H 0.000 -1.594 -1.230 -0.376
CSU CB C CH2 0.000 -2.359 0.597 0.396
CSU HB2 H H 0.000 -2.204 0.274 1.428
CSU HB3 H H 0.000 -3.357 0.301 0.069
CSU SG S S2 0.000 -2.195 2.410 0.293
CSU S S ST 0.000 -3.706 3.061 1.588
CSU OD1 O OS 0.000 -4.976 2.676 1.005
CSU OD2 O OH1 0.000 -3.601 4.687 1.529
CSU HD2 H H 0.000 -2.780 5.127 1.786
CSU OD3 O OS 0.000 -3.344 2.638 2.927
CSU C C C 0.000 -1.483 0.183 -1.947
CSU O O OC -0.500 -0.554 0.662 -2.634
CSU OXT O OC -0.500 -2.623 -0.045 -2.408
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
CSU N n/a CA START
CSU HN1 N . .
CSU HN2 N . .
CSU CA N C .
CSU HA CA . .
CSU CB CA SG .
CSU HB2 CB . .
CSU HB3 CB . .
CSU SG CB S .
CSU S SG OD3 .
CSU OD1 S . .
CSU OD2 S HD2 .
CSU HD2 OD2 . .
CSU OD3 S . .
CSU C CA . END
CSU O C . .
CSU 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
CSU CA N single 1.450 0.020
CSU CB CA single 1.524 0.020
CSU C CA single 1.500 0.020
CSU HA CA single 1.099 0.020
CSU SG CB single 1.762 0.020
CSU HB2 CB single 1.092 0.020
CSU HB3 CB single 1.092 0.020
CSU S SG single 1.900 0.020
CSU OD1 S double 1.436 0.020
CSU OD2 S single 1.635 0.020
CSU OD3 S double 1.436 0.020
CSU O C deloc 1.250 0.020
CSU OXT C deloc 1.250 0.020
CSU HD2 OD2 single 0.967 0.020
CSU HN1 N single 1.010 0.020
CSU 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
CSU HN1 N HN2 120.000 3.000
CSU HN1 N CA 120.000 3.000
CSU HN2 N CA 120.000 3.000
CSU N CA HA 109.470 3.000
CSU N CA CB 109.470 3.000
CSU N CA C 109.470 3.000
CSU HA CA CB 108.340 3.000
CSU HA CA C 108.810 3.000
CSU CB CA C 109.470 3.000
CSU CA CB HB2 109.470 3.000
CSU CA CB HB3 109.470 3.000
CSU CA CB SG 109.500 3.000
CSU HB2 CB HB3 107.900 3.000
CSU HB2 CB SG 109.500 3.000
CSU HB3 CB SG 109.500 3.000
CSU CB SG S 102.101 3.000
CSU SG S OD1 109.500 3.000
CSU SG S OD2 109.500 3.000
CSU SG S OD3 109.500 3.000
CSU OD1 S OD2 109.500 3.000
CSU OD1 S OD3 109.500 3.000
CSU OD2 S OD3 109.500 3.000
CSU S OD2 HD2 120.000 3.000
CSU CA C O 118.500 3.000
CSU CA C OXT 118.500 3.000
CSU 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
CSU var_1 HN2 N CA C 175.000 20.000 1
CSU var_2 N CA CB SG 67.238 20.000 3
CSU var_3 CA CB SG S -179.993 20.000 1
CSU var_4 CB SG S OD3 65.769 20.000 1
CSU var_5 SG S OD2 HD2 -59.422 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
CSU chir_01 CA N CB C negativ
CSU chir_02 S SG OD1 OD2 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
CSU plan-1 N 0.020
CSU plan-1 CA 0.020
CSU plan-1 HN1 0.020
CSU plan-1 HN2 0.020
CSU plan-2 C 0.020
CSU plan-2 CA 0.020
CSU plan-2 O 0.020
CSU plan-2 OXT 0.020
# ------------------------------------------------------
|
