#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 CYS CYS 'CYSTINE                             ' L-peptide 10 6 . 2009-08-12 2012-12-06
;
Copy of CCP4 Monomer Library entry with added rotamer_info.
Added neutron distances
;
#
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           HB1    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      HB1    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
_chem_comp_bond.value_dist_neutron
 CYS      N      H         coval       0.860    0.020    1.020
 CYS      N      CA        coval       1.458    0.019    1.458
 CYS      CA     HA        coval       0.970    0.020    1.090
 CYS      CA     CB        coval       1.530    0.020    1.530
 CYS      CB     HB1       coval       0.970    0.020    1.090
 CYS      CB     HB2       coval       0.970    0.020    1.090
 CYS      CB     SG        coval       1.808    0.033    1.808
 CYS      HG     SG        coval       1.200    0.020    1.300
 CYS      CA     C         coval       1.525    0.021    1.525
 CYS      C      O         coval       1.231    0.020    1.231
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      HB1    CB     HB2     110.000    3.000
 CYS      HB2    CB     SG      108.000    3.000
 CYS      HB1    CB     SG      108.000    3.000
 CYS      CA     CB     HB1     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       111.000    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
loop_
_chem_comp_rotamer_info.comp_id
_chem_comp_rotamer_info.phil_str
 CYS
;
tor_ids = chi1 chi2
tor_atom_ids = chi1 N CA CB SG
rotamer {
 id = p
 frequency = 0.1767
 angles = 64.5 180
}
rotamer {
 id = t
 frequency = 0.2633
 angles = -177.6 180
}
rotamer {
 id = m
 frequency = 0.5573
 angles = -65.4 180
}
;
