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#
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
CYS CYS 'CYSTINE ' L-peptide 10 6 .
#
data_comp_CYS
#
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
CYS N N NH1 -0.204
CYS H H HNH1 0.204
CYS CA C CH1 0.058
CYS HA H HCH1 0.046
CYS CB C CH2 -0.096
CYS HB3 H HCH2 0.046
CYS HB2 H HCH2 0.058
CYS SG S S 0.004
CYS HG H H 0.000
CYS C C C 0.318
CYS O O O -0.422
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
CYS N n/a CA START
CYS H N . .
CYS CA N C .
CYS HA CA . .
CYS CB CA SG .
CYS HB3 CB . .
CYS HB2 CB . .
CYS SG CB . .
CYS HG SG . .
CYS C CA . END
CYS O 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
CYS N H single 0.860 0.020
CYS N CA single 1.458 0.019
CYS CA HA single 0.980 0.020
CYS CA CB single 1.530 0.020
CYS CB HB3 single 0.970 0.020
CYS CB HB2 single 0.970 0.020
CYS CB SG single 1.808 0.020
CYS HG SG single 1.340 0.020
CYS CA C single 1.525 0.021
CYS C O deloc 1.231 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
CYS H N CA 114.000 3.000
CYS HA CA CB 109.000 3.000
CYS CB CA C 110.100 1.900
CYS HA CA C 109.000 3.000
CYS N CA HA 110.000 3.000
CYS N CA CB 110.500 1.700
CYS HB3 CB HB2 110.000 3.000
CYS HB2 CB SG 108.000 3.000
CYS HB3 CB SG 108.000 3.000
CYS CA CB HB3 109.000 3.000
CYS CA CB HB2 109.000 3.000
CYS CA CB SG 114.400 2.300
CYS CB SG HG 109.000 5.000
CYS N CA C 111.200 2.800
CYS CA C O 120.800 1.700
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
CYS chi1 N CA CB SG 180.000 15.000 3
CYS chi2 CA CB SG HG 180.000 15.000 3
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
CYS chir_01 CA N CB C negativ
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