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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
CSR CSR 'S-ARSONOCYSTEINE ' peptide 18 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSR
#
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
CSR N N NH2 0.000 0.000 0.000 0.000
CSR HN1 H H 0.000 0.987 -0.230 -0.021
CSR HN2 H H 0.000 -0.302 0.852 0.458
CSR CA C CH1 0.000 -0.983 -0.893 -0.628
CSR HA H H 0.000 -1.642 -1.313 0.144
CSR CB C CH2 0.000 -1.817 -0.104 -1.638
CSR HB2 H H 0.000 -2.512 -0.779 -2.142
CSR HB3 H H 0.000 -1.156 0.355 -2.376
CSR SG S S2 0.000 -2.749 1.189 -0.772
CSR AS AS AS 0.000 -4.388 0.041 0.234
CSR O3 O O 0.000 -5.163 -0.825 -0.841
CSR O2 O OH1 0.000 -5.558 1.216 1.034
CSR HO2 H H 0.000 -6.313 0.865 1.504
CSR O1 O OH1 0.000 -3.664 -1.069 1.512
CSR HO1 H H 0.000 -3.166 -0.681 2.229
CSR C C C 0.000 -0.262 -2.012 -1.337
CSR O O OC -0.500 0.943 -1.882 -1.648
CSR OXT O OC -0.500 -0.870 -3.070 -1.614
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
CSR N n/a CA START
CSR HN1 N . .
CSR HN2 N . .
CSR CA N C .
CSR HA CA . .
CSR CB CA SG .
CSR HB2 CB . .
CSR HB3 CB . .
CSR SG CB AS .
CSR AS SG O1 .
CSR O3 AS . .
CSR O2 AS HO2 .
CSR HO2 O2 . .
CSR O1 AS HO1 .
CSR HO1 O1 . .
CSR C CA . END
CSR O C . .
CSR 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
CSR CA N single 1.450 0.020
CSR CB CA single 1.524 0.020
CSR C CA single 1.500 0.020
CSR HA CA single 1.099 0.020
CSR SG CB single 1.762 0.020
CSR HB2 CB single 1.092 0.020
CSR HB3 CB single 1.092 0.020
CSR AS SG single 2.200 0.020
CSR O1 AS single 1.934 0.020
CSR O2 AS single 1.934 0.020
CSR O3 AS double 1.740 0.020
CSR HO1 O1 single 0.967 0.020
CSR HO2 O2 single 0.967 0.020
CSR O C deloc 1.250 0.020
CSR OXT C deloc 1.250 0.020
CSR HN1 N single 1.010 0.020
CSR 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
CSR HN1 N HN2 120.000 3.000
CSR HN1 N CA 120.000 3.000
CSR HN2 N CA 120.000 3.000
CSR N CA HA 109.470 3.000
CSR N CA CB 109.470 3.000
CSR N CA C 109.470 3.000
CSR HA CA CB 108.340 3.000
CSR HA CA C 108.810 3.000
CSR CB CA C 109.470 3.000
CSR CA CB HB2 109.470 3.000
CSR CA CB HB3 109.470 3.000
CSR CA CB SG 109.500 3.000
CSR HB2 CB HB3 107.900 3.000
CSR HB2 CB SG 109.500 3.000
CSR HB3 CB SG 109.500 3.000
CSR CB SG AS 102.994 3.000
CSR SG AS O3 109.470 3.000
CSR SG AS O2 109.470 3.000
CSR SG AS O1 109.470 3.000
CSR O3 AS O2 109.470 3.000
CSR O3 AS O1 109.470 3.000
CSR O2 AS O1 109.470 3.000
CSR AS O2 HO2 120.000 3.000
CSR AS O1 HO1 120.000 3.000
CSR CA C O 118.500 3.000
CSR CA C OXT 118.500 3.000
CSR 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
CSR var_1 HN2 N CA C 175.000 20.000 1
CSR var_2 N CA CB SG -62.889 20.000 3
CSR var_3 CA CB SG AS -75.073 20.000 1
CSR var_4 CB SG AS O1 65.900 20.000 1
CSR var_5 SG AS O2 HO2 -179.974 20.000 1
CSR var_6 SG AS O1 HO1 60.010 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
CSR chir_01 CA N CB C negativ
CSR chir_02 AS SG O3 O2 both
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
CSR plan-1 N 0.020
CSR plan-1 CA 0.020
CSR plan-1 HN1 0.020
CSR plan-1 HN2 0.020
CSR plan-2 C 0.020
CSR plan-2 CA 0.020
CSR plan-2 O 0.020
CSR plan-2 OXT 0.020
# ------------------------------------------------------
|
