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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
SNC SNC 'S-NITROSO-CYSTEINE ' peptide 14 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SNC
#
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
SNC N N NH2 0.000 0.000 0.000 0.000
SNC HN1 H H 0.000 0.691 -0.453 0.587
SNC HN2 H H 0.000 0.223 0.196 -0.969
SNC CA C CH1 0.000 -1.312 0.368 0.549
SNC HA H H 0.000 -1.417 1.462 0.545
SNC CB C CH2 0.000 -2.414 -0.252 -0.310
SNC HB2 H H 0.000 -3.389 0.021 0.099
SNC HB3 H H 0.000 -2.309 -1.339 -0.304
SNC SG S S2 0.000 -2.276 0.361 -2.006
SNC ND N N 0.000 -3.472 -0.392 -2.666
SNC OE O O 0.000 -3.715 -0.234 -3.848
SNC C C C 0.000 -1.426 -0.142 1.961
SNC O O OC -0.500 -0.819 -1.181 2.303
SNC OXT O OC -0.500 -2.130 0.472 2.793
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
SNC N n/a CA START
SNC HN1 N . .
SNC HN2 N . .
SNC CA N C .
SNC HA CA . .
SNC CB CA SG .
SNC HB2 CB . .
SNC HB3 CB . .
SNC SG CB ND .
SNC ND SG OE .
SNC OE ND . .
SNC C CA . END
SNC O C . .
SNC 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
SNC CA N single 1.450 0.020
SNC CB CA single 1.524 0.020
SNC C CA single 1.500 0.020
SNC HA CA single 1.099 0.020
SNC SG CB single 1.762 0.020
SNC HB2 CB single 1.092 0.020
SNC HB3 CB single 1.092 0.020
SNC ND SG single 1.620 0.020
SNC OE ND double 1.220 0.020
SNC O C deloc 1.250 0.020
SNC OXT C deloc 1.250 0.020
SNC HN1 N single 1.010 0.020
SNC 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
SNC HN1 N HN2 120.000 3.000
SNC HN1 N CA 120.000 3.000
SNC HN2 N CA 120.000 3.000
SNC N CA HA 109.470 3.000
SNC N CA CB 109.470 3.000
SNC N CA C 109.470 3.000
SNC HA CA CB 108.340 3.000
SNC HA CA C 108.810 3.000
SNC CB CA C 109.470 3.000
SNC CA CB HB2 109.470 3.000
SNC CA CB HB3 109.470 3.000
SNC CA CB SG 109.500 3.000
SNC HB2 CB HB3 107.900 3.000
SNC HB2 CB SG 109.500 3.000
SNC HB3 CB SG 109.500 3.000
SNC CB SG ND 100.073 3.000
SNC SG ND OE 120.000 3.000
SNC CA C O 118.500 3.000
SNC CA C OXT 118.500 3.000
SNC 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
SNC var_1 HN2 N CA C 175.000 20.000 1
SNC var_2 N CA CB SG -59.997 20.000 3
SNC var_3 CA CB SG ND -179.963 20.000 1
SNC var_4 CB SG ND OE -179.966 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
SNC 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
SNC plan-1 N 0.020
SNC plan-1 CA 0.020
SNC plan-1 HN1 0.020
SNC plan-1 HN2 0.020
SNC plan-2 ND 0.020
SNC plan-2 SG 0.020
SNC plan-2 OE 0.020
SNC plan-3 C 0.020
SNC plan-3 CA 0.020
SNC plan-3 O 0.020
SNC plan-3 OXT 0.020
# ------------------------------------------------------
|
