#
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
 GLN GLN 'GLUTAMINE                           ' L-peptide 17 9 . 2009-08-12 2016-10-08
;
Copy of CCP4 Monomer Library entry with added rotamer_info.
Added neutron distances
Made the end group totally planar
;
#
data_comp_GLN
#
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
 GLN           N      N    NH1      -0.204
 GLN           H      H    HNH1      0.204
 GLN           CA     C    CH1       0.058
 GLN           HA     H    HCH1      0.046
 GLN           CB     C    CH2      -0.078
 GLN           HB1    H    HCH2      0.039
 GLN           HB2    H    HCH2      0.039
 GLN           CG     C    CH2      -0.040
 GLN           HG1    H    HCH2      0.035
 GLN           HG2    H    HCH2      0.035
 GLN           CD     C    C         0.322
 GLN           OE1    O    O        -0.422
 GLN           NE2    N    NH2      -0.346
 GLN           HE21   H    HNH2      0.208
 GLN           HE22   H    HNH2      0.208
 GLN           C      C    C         0.318
 GLN           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
 GLN      N      n/a    CA     START
 GLN      H      N      .      .
 GLN      CA     N      C      .
 GLN      HA     CA     .      .
 GLN      CB     CA     CG     .
 GLN      HB1    CB     .      .
 GLN      HB2    CB     .      .
 GLN      CG     CB     CD     .
 GLN      HG1    CG     .      .
 GLN      HG2    CG     .      .
 GLN      CD     CG     NE2    .
 GLN      OE1    CD     .      .
 GLN      NE2    CD     HE22   .
 GLN      HE21   NE2    .      .
 GLN      HE22   NE2    .      .
 GLN      C      CA     .      END
 GLN      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
 GLN      N      H         coval       0.860    0.020    1.020
 GLN      N      CA        coval       1.458    0.019    1.458
 GLN      CA     HA        coval       0.970    0.020    1.090
 GLN      CA     CB        coval       1.530    0.020    1.530
 GLN      CB     HB1       coval       0.970    0.020    1.090
 GLN      CB     HB2       coval       0.970    0.020    1.090
 GLN      CB     CG        coval       1.520    0.030    1.520
 GLN      CG     HG1       coval       0.970    0.020    1.090
 GLN      CG     HG2       coval       0.970    0.020    1.090
 GLN      CG     CD        coval       1.516    0.025    1.516
 GLN      CD     OE1       coval       1.231    0.019    1.231
 GLN      CD     NE2       coval       1.328    0.021    1.328
 GLN      NE2    HE21      coval       0.860    0.020    1.020
 GLN      NE2    HE22      coval       0.860    0.020    1.020
 GLN      CA     C         coval       1.525    0.021    1.525
 GLN      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
 GLN      H      N      CA      114.000    3.000
 GLN      HA     CA     CB      109.000    3.000
 GLN      CB     CA     C       110.100    1.900
 GLN      HA     CA     C       109.000    3.000
 GLN      N      CA     HA      110.000    3.000
 GLN      N      CA     CB      110.500    1.700
 GLN      HB1    CB     HB2     110.000    3.000
 GLN      HB2    CB     CG      108.000    3.000
 GLN      HB1    CB     CG      108.000    3.000
 GLN      CA     CB     HB1     109.000    3.000
 GLN      CA     CB     HB2     109.000    3.000
 GLN      CA     CB     CG      114.100    2.000
 GLN      HG1    CG     HG2     110.000    3.000
 GLN      HG2    CG     CD      108.000    3.000
 GLN      HG1    CG     CD      108.000    3.000
 GLN      CB     CG     HG1     109.000    3.000
 GLN      CB     CG     HG2     109.000    3.000
 GLN      CB     CG     CD      112.600    1.700
 GLN      OE1    CD     NE2     122.600    1.000
 GLN      CG     CD     OE1     120.800    2.000
 GLN      CG     CD     NE2     116.400    1.500
 GLN      HE21   NE2    HE22    120.000    3.000
 GLN      CD     NE2    HE21    120.000    3.000
 GLN      CD     NE2    HE22    120.000    3.000
 GLN      N      CA     C       111.000    2.800
 GLN      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
 GLN      chi1     N      CA     CB     CG       180.000   15.000   3
 GLN      chi2     CA     CB     CG     CD       180.000   15.000   3
 GLN      chi3     CB     CG     CD     OE1        0.000   30.000   2
 GLN      hh1      CG     CD     NE2    HE22     180.000   30.000   2
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
 GLN      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
 GLN      plan1     CD        0.020
 GLN      plan1     CG        0.020
 GLN      plan1     OE1       0.020
 GLN      plan1     NE2       0.020
 GLN      plan1     HE21      0.020
 GLN      plan1     HE22      0.020
loop_
_chem_comp_rotamer_info.comp_id
_chem_comp_rotamer_info.phil_str
 GLN
;
tor_ids = chi1 chi2 chi3 hh1
tor_atom_ids = chi1 N CA CB CG
tor_atom_ids = chi2 CA CB CG CD
tor_atom_ids = chi3 CB CG CD OE1
rotamer {
 id = pp30
 frequency_annotation = "<1%"
 frequency = 0.0049
 angles = 63.0 83.8 29.8 180
}
rotamer {
 id = pm20
 frequency = 0.0133
 angles = 69.6 -84.4 16.6 180
}
rotamer {
 id = pt0
 frequency = 0.0506
 angles = 64.9 -177.5 -2.8 180
}
rotamer {
 id = tp40
 frequency = 0.0978
 angles = -176.8 66.4 41.1 180
}
rotamer {
 id = tt0
 frequency = 0.1863
 angles = -176.3 177.6 2.0 180
}
rotamer {
 id = tm-30
 frequency = 0.0149
 angles = -172.0 -85.6 -29.4 180
}
rotamer {
 id = tp-100
 frequency = 0.0144
 angles = -177.0 62.1 -104.7 180
}
rotamer {
 id = tm130
 frequency_annotation = "<1%"
 frequency = 0.0015
 angles = -171.7 -75.9 127.2 180
}
rotamer {
 id = mm110
 frequency = 0.0307
 angles = -65.1 -62.5 109.3 180
}
rotamer {
 id = mp10
 frequency = 0.0328
 angles = -66.5 81.8 17.3 180
}
rotamer {
 id = mt0
 frequency = 0.3871
 angles = -66.6 179.2 -3.6 180
}
rotamer {
 id = mp-120
 frequency_annotation = "<1%"
 frequency = 0.0023
 angles = -72.5 69.3 -119.6 180
}
rotamer {
 id = mm-40
 frequency = 0.1604
 angles = -63.7 -66.0 -38.7 180
}
;
