#
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
 HIS HIS 'HISTIDINE                           ' L-peptide 18 10 . 2009-08-12 2012-12-06
;
Copy of CCP4 Monomer Library entry with added rotamer_info.
Added neutron distances
;
#
data_comp_HIS
#
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
 HIS           N      N    NH1      -0.204
 HIS           H      H    HNH1      0.204
 HIS           CA     C    CH1       0.058
 HIS           HA     H    HCH1      0.046
 HIS           CB     C    CH2      -0.050
 HIS           HB1    H    HCH2      0.041
 HIS           HB2    H    HCH2      0.041
 HIS           CG     C    CR5       0.048
 HIS           ND1    N    NR15      0.013
 HIS           HD1    H    HNR5      0.192
 HIS           CE1    C    CR15      0.191
 HIS           HE1    H    HCR5      0.068
 HIS           NE2    N    NR15     -0.585
 HIS           HE2    H    HNR5      1.000
 HIS           CD2    C    CR15     -0.021
 HIS           HD2    H    HCR5      0.062
 HIS           C      C    C         0.318
 HIS           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
 HIS      N      n/a    CA     START
 HIS      H      N      .      .
 HIS      CA     N      C      .
 HIS      HA     CA     .      .
 HIS      CB     CA     CG     .
 HIS      HB1    CB     .      .
 HIS      HB2    CB     .      .
 HIS      CG     CB     ND1    .
 HIS      ND1    CG     CE1    .
 HIS      HD1    ND1    .      .
 HIS      CE1    ND1    NE2    .
 HIS      HE1    CE1    .      .
 HIS      NE2    CE1    CD2    .
 HIS      HE2    NE2    .      .
 HIS      CD2    NE2    HD2    .
 HIS      HD2    CD2    .      .
 HIS      C      CA     .      END
 HIS      O      C      .      .
 HIS      CD2    CG     .    ADD
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
 HIS      N      H         coval       0.860    0.020    1.020
 HIS      N      CA        coval       1.458    0.019    1.458
 HIS      CA     HA        coval       0.970    0.020    1.090
 HIS      CA     CB        coval       1.530    0.020    1.530
 HIS      CB     HB1       coval       0.970    0.020    1.090
 HIS      CB     HB2       coval       0.970    0.020    1.090
 HIS      CB     CG        coval       1.497    0.014    1.497
 HIS      CG     CD2       coval       1.354    0.011    1.354
 HIS      CG     ND1       coval       1.378    0.011    1.378
 HIS      ND1    HD1       coval       0.860    0.020    1.020
 HIS      ND1    CE1       coval       1.321    0.010    1.321
 HIS      CE1    HE1       coval       0.930    0.020    1.080
 HIS      CE1    NE2       coval       1.321    0.010    1.321
 HIS      NE2    HE2       coval       0.860    0.020    1.020
 HIS      NE2    CD2       coval       1.374    0.011    1.374
 HIS      CD2    HD2       coval       0.930    0.020    1.080
 HIS      CA     C         coval       1.525    0.021    1.525
 HIS      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
 HIS      H      N      CA      114.000    3.000
 HIS      HA     CA     CB      109.000    3.000
 HIS      CB     CA     C       110.100    1.900
 HIS      HA     CA     C       109.000    3.000
 HIS      N      CA     HA      110.000    3.000
 HIS      N      CA     CB      110.500    1.700
 HIS      HB1    CB     HB2     110.000    3.000
 HIS      HB2    CB     CG      108.000    3.000
 HIS      HB1    CB     CG      108.000    3.000
 HIS      CA     CB     HB1     109.000    3.000
 HIS      CA     CB     HB2     109.000    3.000
 HIS      CA     CB     CG      113.800    1.000
 HIS      CB     CG     CD2     131.200    1.300
 HIS      ND1    CG     CD2     106.100    1.000
 HIS      CB     CG     ND1     122.700    1.500
 HIS      HD1    ND1    CE1     125.350    3.000
 HIS      CG     ND1    HD1     125.350    3.000
 HIS      CG     ND1    CE1     109.300    1.700
 HIS      HE1    CE1    NE2     125.800    3.000
 HIS      ND1    CE1    HE1     125.800    3.000
 HIS      ND1    CE1    NE2     108.400    1.000
 HIS      HE2    NE2    CD2     125.500    3.000
 HIS      CE1    NE2    HE2     125.500    3.000
 HIS      CE1    NE2    CD2     109.000    1.000
 HIS      NE2    CD2    HD2     126.400    3.000
 HIS      CG     CD2    HD2     126.400    3.000
 HIS      CG     CD2    NE2     107.200    1.000
 HIS      N      CA     C       111.000    2.800
 HIS      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.alt_value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 HIS      chi1     N      CA     CB     CG       180.000 .        15.000   3
 HIS      chi2     CA     CB     CG     ND1      180.000 60,-90   30.000   2
 HIS      CONST_01 CB     CG     ND1    CE1      180.000 .         0.000   0
 HIS      CONST_02 CG     ND1    CE1    NE2        0.000 .         0.000   0
 HIS      CONST_03 ND1    CE1    NE2    CD2        0.000 .         0.000   0
 HIS      CONST_04 CE1    NE2    CD2    CG         0.000 .         0.000   0
 HIS      CONST_05 HD1    ND1    CG     CD2      180.000 .         5.000   0
 HIS      CONST_06 HD2    CD2    CG     ND1      180.000 .         5.000   0
 HIS      CONST_07 HE1    CE1    ND1    CG       180.000 .         5.000   0
 HIS      CONST_08 HE2    NE2    CD2    CG       180.000 .         5.000   0
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
 HIS      chir_01  CA     N      CB     C         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
 HIS      plan      CB        0.020
 HIS      plan      CG        0.020
 HIS      plan      ND1       0.020
 HIS      plan      CE1       0.020
 HIS      plan      CD2       0.020
 HIS      plan      NE2       0.020
 HIS      plan      HD1       0.020
 HIS      plan      HD2       0.020
 HIS      plan      HE1       0.020
 HIS      plan      HE2       0.020
loop_
_chem_comp_rotamer_info.comp_id
_chem_comp_rotamer_info.phil_str
 HIS
;
tor_ids = chi1 chi2
tor_atom_ids = chi1 N CA CB CG
tor_atom_ids = chi2 CA CB CG ND1
rotamer {
 id = p90
 frequency = 0.0498
 angles = 62.5 86.6
}
rotamer {
 id = p-80
 frequency = 0.0740
 angles = 64.8 -80.8
}
rotamer {
 id = t-170
 frequency = 0.0448
 angles = -173.3 -167.1
}
rotamer {
 id = t-90
 frequency = 0.1186
 angles = -173.5 -86.8
}
rotamer {
 id = t70
 frequency = 0.1700
 angles = -178.4 73.9
}
rotamer {
 id = m90
 frequency = 0.1309
 angles = -65.7 88.5
}
rotamer {
 id = m170
 frequency = 0.0905
 angles = -68.0 171.0
}
rotamer {
 id = m-70
 frequency = 0.3187
 angles = -64.5 -75.2
}
;
