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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
CSW CSW 'CYSTEINE-S-DIOXIDE ' peptide 15 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSW
#
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
CSW N N NH2 0.000 0.000 0.000 0.000
CSW HN1 H H 0.000 0.917 0.429 -0.002
CSW HN2 H H 0.000 -0.615 0.143 0.791
CSW CA C CH1 0.000 -0.433 -0.820 -1.133
CSW HA H H 0.000 -0.555 -1.864 -0.813
CSW CB C CH2 0.000 -1.756 -0.283 -1.669
CSW HB2 H H 0.000 -1.609 0.766 -1.933
CSW HB3 H H 0.000 -2.496 -0.356 -0.868
CSW SG S ST 0.000 -2.326 -1.175 -3.083
CSW HG H H 0.000 -1.447 -1.049 -3.938
CSW OD1 O OS 0.000 -2.358 -2.587 -2.750
CSW OD2 O OS 0.000 -3.494 -0.497 -3.610
CSW C C C 0.000 0.658 -0.725 -2.184
CSW O O OC -0.500 1.003 0.325 -2.768
CSW OXT O OC -0.500 1.177 -1.836 -2.431
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
CSW N n/a CA START
CSW HN1 N . .
CSW HN2 N . .
CSW CA N C .
CSW HA CA . .
CSW CB CA SG .
CSW HB2 CB . .
CSW HB3 CB . .
CSW SG CB OD2 .
CSW HG SG . .
CSW OD1 SG . .
CSW OD2 SG . .
CSW C CA . END
CSW O C . .
CSW 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
CSW CA N single 1.450 0.020
CSW CB CA single 1.524 0.020
CSW C CA single 1.500 0.020
CSW HA CA single 1.099 0.020
CSW SG CB single 1.662 0.020
CSW HB2 CB single 1.092 0.020
CSW HB3 CB single 1.092 0.020
CSW OD1 SG double 1.436 0.020
CSW OD2 SG double 1.436 0.020
CSW HG SG single 1.234 0.020
CSW O C deloc 1.250 0.020
CSW OXT C deloc 1.250 0.020
CSW HN1 N single 1.010 0.020
CSW 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
CSW HN1 N HN2 120.000 3.000
CSW HN1 N CA 120.000 3.000
CSW HN2 N CA 120.000 3.000
CSW N CA HA 109.470 3.000
CSW N CA CB 109.470 3.000
CSW N CA C 109.470 3.000
CSW HA CA CB 108.340 3.000
CSW HA CA C 108.810 3.000
CSW CB CA C 109.470 3.000
CSW CA CB HB2 109.470 3.000
CSW CA CB HB3 109.470 3.000
CSW CA CB SG 109.500 3.000
CSW HB2 CB HB3 107.900 3.000
CSW HB2 CB SG 109.500 3.000
CSW HB3 CB SG 109.500 3.000
CSW CB SG HG 109.500 3.000
CSW CB SG OD1 109.500 3.000
CSW CB SG OD2 109.500 3.000
CSW HG SG OD1 109.500 3.000
CSW HG SG OD2 109.500 3.000
CSW OD1 SG OD2 109.500 3.000
CSW CA C O 118.500 3.000
CSW CA C OXT 118.500 3.000
CSW 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
CSW var_1 HN2 N CA C 175.000 20.000 1
CSW var_2 N CA CB SG 177.717 20.000 3
CSW var_3 CA CB SG OD2 -173.268 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
CSW chir_01 CA N CB C negativ
CSW chir_02 SG CB OD1 OD2 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
CSW plan-1 N 0.020
CSW plan-1 CA 0.020
CSW plan-1 HN1 0.020
CSW plan-1 HN2 0.020
CSW plan-2 C 0.020
CSW plan-2 CA 0.020
CSW plan-2 O 0.020
CSW plan-2 OXT 0.020
# ------------------------------------------------------
|
