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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
2CO 2CO 'S-HYDROPEROXYCYSTEINE ' peptide 15 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2CO
#
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
2CO N N NH2 0.000 0.000 0.000 0.000
2CO HN1 H H 0.000 0.708 0.223 -0.682
2CO HN2 H H 0.000 0.238 -0.066 0.978
2CO CA C CH1 0.000 -1.359 -0.225 -0.424
2CO HA H H 0.000 -1.567 -1.292 -0.264
2CO CB C CH2 0.000 -2.363 0.551 0.432
2CO HB2 H H 0.000 -2.171 0.289 1.475
2CO HB3 H H 0.000 -3.361 0.210 0.150
2CO SG S S2 0.000 -2.257 2.361 0.230
2CO OD O O2 0.000 -3.463 2.779 1.289
2CO OE O OH1 0.000 -3.154 2.303 2.622
2CO HE H H 0.000 -2.679 2.867 3.270
2CO C C C 0.000 -1.541 0.037 -1.910
2CO O O OC -0.500 -0.645 0.505 -2.647
2CO OXT O OC -0.500 -2.686 -0.246 -2.326
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
2CO N n/a CA START
2CO HN1 N . .
2CO HN2 N . .
2CO CA N C .
2CO HA CA . .
2CO CB CA SG .
2CO HB2 CB . .
2CO HB3 CB . .
2CO SG CB OD .
2CO OD SG OE .
2CO OE OD HE .
2CO HE OE . .
2CO C CA . END
2CO O C . .
2CO 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
2CO CA N single 1.450 0.020
2CO C CA single 1.500 0.020
2CO CB CA single 1.524 0.020
2CO HA CA single 1.099 0.020
2CO O C deloc 1.250 0.020
2CO OXT C deloc 1.250 0.020
2CO SG CB single 1.762 0.020
2CO HB2 CB single 1.092 0.020
2CO HB3 CB single 1.092 0.020
2CO OD SG single 1.635 0.020
2CO OE OD single 1.369 0.020
2CO HE OE single 0.967 0.020
2CO HN1 N single 1.010 0.020
2CO 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
2CO HN1 N HN2 120.000 3.000
2CO HN1 N CA 120.000 3.000
2CO HN2 N CA 120.000 3.000
2CO N CA HA 109.470 3.000
2CO N CA CB 109.470 3.000
2CO N CA C 109.470 3.000
2CO HA CA CB 108.340 3.000
2CO HA CA C 108.810 3.000
2CO CB CA C 109.470 3.000
2CO CA CB HB2 109.470 3.000
2CO CA CB HB3 109.470 3.000
2CO CA CB SG 109.500 3.000
2CO HB2 CB HB3 107.900 3.000
2CO HB2 CB SG 109.500 3.000
2CO HB3 CB SG 109.500 3.000
2CO CB SG OD 97.877 3.000
2CO SG OD OE 120.000 3.000
2CO OD OE HE 120.000 3.000
2CO CA C O 118.500 3.000
2CO CA C OXT 118.500 3.000
2CO 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
2CO var_1 HN2 N CA C 175.000 20.000 1
2CO var_2 N CA CB SG 67.263 20.000 3
2CO var_3 CA CB SG OD -179.997 20.000 1
2CO var_4 CB SG OD OE 60.010 20.000 1
2CO var_5 SG OD OE HE 92.298 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
2CO chir_01 CA N C CB 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
2CO plan-1 N 0.020
2CO plan-1 CA 0.020
2CO plan-1 HN1 0.020
2CO plan-1 HN2 0.020
2CO plan-2 C 0.020
2CO plan-2 CA 0.020
2CO plan-2 O 0.020
2CO plan-2 OXT 0.020
# ------------------------------------------------------
|
