#
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
 TYR TYR 'TYROSINE                            ' L-peptide 21 12 . 2009-08-12 2012-12-06
;
Copy of CCP4 Monomer Library entry with added rotamer_info.
Added neutron distances
;
#
data_comp_TYR
#
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
 TYR           N      N    NH1      -0.204
 TYR           H      H    HNH1      0.204
 TYR           CA     C    CH1       0.058
 TYR           HA     H    HCH1      0.046
 TYR           CB     C    CH2      -0.054
 TYR           HB1    H    HCH2      0.049
 TYR           HB2    H    HCH2      0.049
 TYR           CG     C    CR6      -0.044
 TYR           CD1    C    CR16     -0.053
 TYR           HD1    H    HCR6      0.053
 TYR           CE1    C    CR16     -0.099
 TYR           HE1    H    HCR6      0.054
 TYR           CZ     C    CR6       0.176
 TYR           OH     O    OH1      -0.391
 TYR           HH     H    HOH1      0.305
 TYR           CE2    C    CR16     -0.099
 TYR           HE2    H    HCR6      0.054
 TYR           CD2    C    CR16     -0.053
 TYR           HD2    H    HCR6      0.053
 TYR           C      C    C         0.318
 TYR           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
 TYR      N      n/a    CA     START
 TYR      H      N      .      .
 TYR      CA     N      C      .
 TYR      HA     CA     .      .
 TYR      CB     CA     CG     .
 TYR      HB1    CB     .      .
 TYR      HB2    CB     .      .
 TYR      CG     CB     CD1    .
 TYR      CD1    CG     CE1    .
 TYR      HD1    CD1    .      .
 TYR      CE1    CD1    CZ     .
 TYR      HE1    CE1    .      .
 TYR      CZ     CE1    CE2    .
 TYR      OH     CZ     HH     .
 TYR      HH     OH     .      .
 TYR      CE2    CZ     CD2    .
 TYR      HE2    CE2    .      .
 TYR      CD2    CE2    HD2    .
 TYR      HD2    CD2    .      .
 TYR      C      CA     .      END
 TYR      O      C      .      .
 TYR      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
 TYR      N      H         coval       0.860    0.020    1.020
 TYR      N      CA        coval       1.458    0.019    1.458
 TYR      CA     HA        coval       0.970    0.020    1.090
 TYR      CA     CB        coval       1.530    0.020    1.530
 TYR      CB     HB1       coval       0.970    0.020    1.090
 TYR      CB     HB2       coval       0.970    0.020    1.090
 TYR      CB     CG        coval       1.512    0.022    1.512
 TYR      CG     CD2       coval       1.389    0.021    1.389
 TYR      CG     CD1       coval       1.389    0.021    1.389
 TYR      CD1    HD1       coval       0.930    0.020    1.080
 TYR      CD1    CE1       coval       1.382    0.030    1.382
 TYR      CE1    HE1       coval       0.930    0.020    1.080
 TYR      CE1    CZ        coval       1.378    0.024    1.378
 TYR      CZ     OH        coval       1.376    0.021    1.376
 TYR      OH     HH        coval       0.840    0.020    0.980
 TYR      CZ     CE2       coval       1.378    0.024    1.378
 TYR      CE2    HE2       coval       0.930    0.020    1.080
 TYR      CE2    CD2       coval       1.382    0.030    1.382
 TYR      CD2    HD2       coval       0.930    0.020    1.080
 TYR      CA     C         coval       1.525    0.021    1.525
 TYR      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
 TYR      H      N      CA      114.000    3.000
 TYR      HA     CA     CB      109.000    3.000
 TYR      CB     CA     C       110.100    1.900
 TYR      HA     CA     C       109.000    3.000
 TYR      N      CA     HA      110.000    3.000
 TYR      N      CA     CB      110.500    1.700
 TYR      HB1    CB     HB2     110.000    3.000
 TYR      HB2    CB     CG      108.000    3.000
 TYR      HB1    CB     CG      108.000    3.000
 TYR      CA     CB     HB1     109.000    3.000
 TYR      CA     CB     HB2     109.000    3.000
 TYR      CA     CB     CG      113.900    1.800
 TYR      CB     CG     CD2     120.800    1.500
 TYR      CD1    CG     CD2     118.100    1.500
 TYR      CB     CG     CD1     120.800    1.500
 TYR      HD1    CD1    CE1     119.400    3.000
 TYR      CG     CD1    HD1     119.400    3.000
 TYR      CG     CD1    CE1     121.200    1.500
 TYR      HD2    CD2    CE2     119.400    3.000
 TYR      CG     CD2    HD2     119.400    3.000
 TYR      CG     CD2    CE2     121.200    1.500
 TYR      HE1    CE1    CZ      120.200    3.000
 TYR      CD1    CE1    HE1     120.200    3.000
 TYR      CD1    CE1    CZ      119.600    1.800
 TYR      OH     CZ     CE2     119.900    3.000
 TYR      CE1    CZ     OH      119.900    3.000
 TYR      CZ     OH     HH      110.000    3.000
 TYR      CE1    CZ     CE2     120.300    2.000
 TYR      HE2    CE2    CD2     120.200    3.000
 TYR      CZ     CE2    HE2     120.200    3.000
 TYR      CZ     CE2    CD2     119.600    1.800
 TYR      N      CA     C       111.000    2.800
 TYR      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
 TYR      chi1     N      CA     CB     CG       180.000 .         15.000   3
 TYR      chi2     CA     CB     CG     CD1       90.000 160,-20   20.000   2
 TYR      CONST_01 CB     CG     CD1    CE1      180.000 .          0.000   0
 TYR      CONST_02 CG     CD1    CE1    CZ         0.000 .          0.000   0
 TYR      CONST_03 CD1    CE1    CZ     CE2        0.000 .          0.000   0
 TYR      hh1      CE1    CZ     OH     HH       180.000 .         30.000   2
 TYR      CONST_04 CE1    CZ     CE2    CD2        0.000 .          0.000   0
 TYR      CONST_05 CZ     CE2    CD2    CG         0.000 .          0.000   0
 TYR      CONST_06 HD1    CD1    CG     CD2      180.000 .          5.000   0
 TYR      CONST_07 HD2    CD2    CG     CD1      180.000 .          5.000   0
 TYR      CONST_08 HE1    CE1    CD1    CG       180.000 .          5.000   0
 TYR      CONST_09 HE2    CE2    CD2    CG       180.000 .          5.000   0
 TYR      CONST_10 OH     CZ     CE1    CD1      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
 TYR      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
 TYR      plan      CB        0.020
 TYR      plan      CG        0.020
 TYR      plan      CD1       0.020
 TYR      plan      CE1       0.020
 TYR      plan      CZ        0.020
 TYR      plan      CE2       0.020
 TYR      plan      CD2       0.020
 TYR      plan      OH        0.020
 TYR      plan      HD1       0.020
 TYR      plan      HE1       0.020
 TYR      plan      HE2       0.020
 TYR      plan      HD2       0.020
loop_
_chem_comp_rotamer_info.comp_id
_chem_comp_rotamer_info.phil_str
 TYR
;
tor_ids = chi1 chi2 hh1
tor_atom_ids = chi1 N CA CB CG
tor_atom_ids = chi2 CA CB CG CD1
rotamer {
 id = p90
 frequency = 0.1155
 angles = 63.6 -89.7 180
}
rotamer {
 id = t80
 frequency = 0.3457
 angles = -178.3 75.8 180
}
rotamer {
 id = m-10
 frequency = 0.0556
 angles = -68.1 -14.7 180
}
rotamer {
 id = m-80
 frequency = 0.4798
 angles = -66.8 -80.6 180
}
;
