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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
CSD CSD '3-SULFINOALANINE ' peptide 15 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSD
#
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
CSD N N NH2 0.000 0.000 0.000 0.000
CSD HN1 H H 0.000 0.733 -0.309 0.628
CSD HN2 H H 0.000 0.228 0.214 -0.964
CSD CA C CH1 0.000 -1.380 0.137 0.482
CSD HA H H 0.000 -1.679 1.193 0.443
CSD CB C CH2 0.000 -2.314 -0.690 -0.402
CSD HB2 H H 0.000 -3.340 -0.589 -0.042
CSD HB3 H H 0.000 -2.017 -1.741 -0.361
CSD SG S S3 0.000 -2.210 -0.097 -2.112
CSD OD2 O OH1 0.000 -3.195 -1.042 -2.782
CSD HD2 H H 0.000 -3.334 -0.943 -3.712
CSD OD1 O O 0.000 -2.921 1.127 -2.233
CSD C C C 0.000 -1.466 -0.357 1.903
CSD O O OC -0.500 -0.699 -1.262 2.299
CSD OXT O OC -0.500 -2.306 0.138 2.687
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
CSD N n/a CA START
CSD HN1 N . .
CSD HN2 N . .
CSD CA N C .
CSD HA CA . .
CSD CB CA SG .
CSD HB2 CB . .
CSD HB3 CB . .
CSD SG CB OD1 .
CSD OD2 SG HD2 .
CSD HD2 OD2 . .
CSD OD1 SG . .
CSD C CA . END
CSD O C . .
CSD 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
CSD CA N single 1.450 0.020
CSD CB CA single 1.524 0.020
CSD C CA single 1.500 0.020
CSD HA CA single 1.099 0.020
CSD SG CB single 1.707 0.020
CSD HB2 CB single 1.092 0.020
CSD HB3 CB single 1.092 0.020
CSD OD1 SG double 1.480 0.020
CSD OD2 SG single 1.679 0.020
CSD O C deloc 1.250 0.020
CSD OXT C deloc 1.250 0.020
CSD HD2 OD2 single 0.967 0.020
CSD HN1 N single 1.010 0.020
CSD 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
CSD HN1 N HN2 120.000 3.000
CSD HN1 N CA 120.000 3.000
CSD HN2 N CA 120.000 3.000
CSD N CA HA 109.470 3.000
CSD N CA CB 109.470 3.000
CSD N CA C 109.470 3.000
CSD HA CA CB 108.340 3.000
CSD HA CA C 108.810 3.000
CSD CB CA C 109.470 3.000
CSD CA CB HB2 109.470 3.000
CSD CA CB HB3 109.470 3.000
CSD CA CB SG 109.500 3.000
CSD HB2 CB HB3 107.900 3.000
CSD HB2 CB SG 109.500 3.000
CSD HB3 CB SG 109.500 3.000
CSD CB SG OD2 100.077 3.000
CSD CB SG OD1 109.498 3.000
CSD OD2 SG OD1 100.016 3.000
CSD SG OD2 HD2 120.000 3.000
CSD CA C O 118.500 3.000
CSD CA C OXT 118.500 3.000
CSD 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
CSD var_1 HN2 N CA C 175.000 20.000 1
CSD var_2 N CA CB SG -60.002 20.000 3
CSD var_3 CA CB SG OD1 -75.517 20.000 1
CSD var_4 CB SG OD2 HD2 179.964 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
CSD chir_01 CA N CB C negativ
CSD chir_02 SG CB 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
CSD plan-1 N 0.020
CSD plan-1 CA 0.020
CSD plan-1 HN1 0.020
CSD plan-1 HN2 0.020
CSD plan-2 C 0.020
CSD plan-2 CA 0.020
CSD plan-2 O 0.020
CSD plan-2 OXT 0.020
# ------------------------------------------------------
|
