#
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
 ARG ARG 'ARGININE' L-peptide 24 11 . 2009-08-12 2020-07-31
;
Copy of CCP4 Monomer Library entry with added rotamer_info.
Added neutron distances
Edited for values from Moriarty et al. Acta Cryst. D.
;
#
data_comp_ARG
#
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
 ARG           N      N    NH1      -0.204
 ARG           H      H    HNH1      0.204
 ARG           CA     C    CH1       0.058
 ARG           HA     H    HCH1      0.046
 ARG           CB     C    CH2      -0.076
 ARG           HB1    H    HCH2      0.038
 ARG           HB2    H    HCH2      0.038
 ARG           CG     C    CH2      -0.076
 ARG           HG1    H    HCH2      0.038
 ARG           HG2    H    HCH2      0.038
 ARG           CD     C    CH2      -0.020
 ARG           HD1    H    HCH2      0.066
 ARG           HD2    H    HCH2      0.066
 ARG           NE     N    NC1      -0.098
 ARG           HE     H    HNC1      0.058
 ARG           CZ     C    C         0.694
 ARG           NH1    N    NC2      -0.278
 ARG           HH11   H    HNC2      0.334
 ARG           HH12   H    HNC2      0.334
 ARG           NH2    N    NC2      -0.278
 ARG           HH21   H    HNC2      0.334
 ARG           HH22   H    HNC2      0.334
 ARG           C      C    C         0.318
 ARG           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
 ARG      N      n/a    CA     START
 ARG      H      N      .      .
 ARG      CA     N      C      .
 ARG      HA     CA     .      .
 ARG      CB     CA     CG     .
 ARG      HB1    CB     .      .
 ARG      HB2    CB     .      .
 ARG      CG     CB     CD     .
 ARG      HG1    CG     .      .
 ARG      HG2    CG     .      .
 ARG      CD     CG     NE     .
 ARG      HD1    CD     .      .
 ARG      HD2    CD     .      .
 ARG      NE     CD     CZ     .
 ARG      HE     NE     .      .
 ARG      CZ     NE     NH2    .
 ARG      NH1    CZ     HH12   .
 ARG      HH11   NH1    .      .
 ARG      HH12   NH1    .      .
 ARG      NH2    CZ     HH22   .
 ARG      HH21   NH2    .      .
 ARG      HH22   NH2    .      .
 ARG      C      CA     .      END
 ARG      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
 ARG      N      H         coval       0.860    0.020    1.020
 ARG      N      CA        coval       1.458    0.019    1.458
 ARG      CA     HA        coval       0.970    0.020    1.090
 ARG      CA     CB        coval       1.530    0.020    1.530
 ARG      CB     HB1       coval       0.970    0.020    1.090
 ARG      CB     HB2       coval       0.970    0.020    1.090
 ARG      CB     CG        coval       1.520    0.030    1.520
 ARG      CG     HG1       coval       0.970    0.020    1.090
 ARG      CG     HG2       coval       0.970    0.020    1.090
 ARG      CG     CD        coval       1.520    0.030    1.520
 ARG      CD     HD1       coval       0.970    0.020    1.090
 ARG      CD     HD2       coval       0.970    0.020    1.090
 ARG      CD     NE        coval       1.458    0.014    1.456
 ARG      NE     HE        coval       0.860    0.020    1.020
 ARG      NE     CZ        coval       1.326    0.011    1.329
 ARG      CZ     NH1       coval       1.323    0.014    1.323
 ARG      NH1    HH11      coval       0.860    0.020    1.020
 ARG      NH1    HH12      coval       0.860    0.020    1.020
 ARG      CZ     NH2       coval       1.330    0.013    1.329
 ARG      NH2    HH21      coval       0.860    0.020    1.020
 ARG      NH2    HH22      coval       0.860    0.020    1.020
 ARG      CA     C         coval       1.525    0.021    1.525
 ARG      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
 ARG      H      N      CA      114.000    3.000
 ARG      HA     CA     CB      109.000    3.000
 ARG      CB     CA     C       110.100    1.900
 ARG      HA     CA     C       109.000    3.000
 ARG      N      CA     HA      110.000    3.000
 ARG      N      CA     CB      110.500    1.700
 ARG      HB1    CB     HB2     110.000    3.000
 ARG      HB2    CB     CG      108.000    3.000
 ARG      HB1    CB     CG      108.000    3.000
 ARG      CA     CB     HB1     109.000    3.000
 ARG      CA     CB     HB2     109.000    3.000
 ARG      CA     CB     CG      114.100    2.000
 ARG      HG1    CG     HG2     110.000    3.000
 ARG      HG2    CG     CD      108.000    3.000
 ARG      HG1    CG     CD      108.000    3.000
 ARG      CB     CG     HG1     109.000    3.000
 ARG      CB     CG     HG2     109.000    3.000
 ARG      CB     CG     CD      111.300    2.300
 ARG      HD1    CD     HD2     110.000    3.000
 ARG      HD2    CD     NE      108.000    3.000
 ARG      HD1    CD     NE      108.000    3.000
 ARG      CG     CD     HD1     109.000    3.000
 ARG      CG     CD     HD2     109.000    3.000
 ARG      CG     CD     NE      112.000    2.200
 ARG      HE     NE     CZ      117.900    3.000
 ARG      CD     NE     HE      117.900    3.000
 ARG      CD     NE     CZ      124.400    1.400
 ARG      NH1    CZ     NH2     119.300    1.300
 ARG      NE     CZ     NH1     121.500    1.000
 ARG      HH11   NH1    HH12    120.000    3.000
 ARG      CZ     NH1    HH11    120.000    3.000
 ARG      CZ     NH1    HH12    120.000    3.000
 ARG      NE     CZ     NH2     119.200    0.900
 ARG      HH21   NH2    HH22    120.000    3.000
 ARG      CZ     NH2    HH21    120.000    3.000
 ARG      CZ     NH2    HH22    120.000    3.000
 ARG      N      CA     C       111.000    2.800
 ARG      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
 ARG      chi1     N      CA     CB     CG        60.000    .  15.000   3
 ARG      chi2     CA     CB     CG     CD        60.000    .  15.000   3
 ARG      chi3     CB     CG     CD     NE       180.000    .  15.000   3
 ARG      chi4     CG     CD     NE     CZ        90.000 180.0 15.000   2
 ARG      chi5     CD     NE     CZ     NH1        0.000    .  10.000   1
 ARG      hh1      NE     CZ     NH1    HH12     180.000    .  20.000   2
 ARG      hh2      NE     CZ     NH2    HH22     180.000    .  20.000   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
 ARG      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
 ARG      plan      CD        0.095
 ARG      plan      NE        0.020
 ARG      plan      CZ        0.020
 ARG      plan      NH1       0.020
 ARG      plan      NH2       0.020
 ARG      plan      HH11      0.020
 ARG      plan      HH12      0.020
 ARG      plan      HH21      0.020
 ARG      plan      HH22      0.020
loop_
  _chem_comp_rotamer_info.comp_id
  _chem_comp_rotamer_info.phil_str
  ARG
;
tor_ids = chi1 chi2 chi3 chi4 hh1 hh2
tor_atom_ids = chi1 N CA CB CG
tor_atom_ids = chi2 CA CB CG CD
tor_atom_ids = chi3 CB CG CD NE
tor_atom_ids = chi4 CG CD NE CZ
rotamer {
 id = pmt170
 frequency_annotation = "<1%"
 frequency = 0.0009
 angles = 74.0 -79.0 -169.4 -169.4 180 180
}
rotamer {
 id = pmm-80
 frequency_annotation = "<1%"
 frequency = 0.0004
 angles = 73.6 -76.0 -56.8 -81.3 180 180
}
rotamer {
 id = pmt-80
 frequency_annotation = "<1%"
 frequency = 0.0006
 angles = 81.2 -68.1 -176.9 -84.1 180 180
}
rotamer {
 id = ptm160
 frequency = 0.0109
 angles = 63.5 -179.1 -67.1 165.3 180 180
}
rotamer {
 id = ptp-170
 frequency_annotation = "<1%"
 frequency = 0.0083
 angles = 67.4 -175.6 68.2 -172.3 180 180
}
rotamer {
 id = ptt90
 frequency = 0.0176
 angles = 64.9 178.8 176.6 87.6 180 180
}
rotamer {
 id = ppp80
 frequency_annotation = "<1%"
 frequency = 0.0002
 angles = 62.2 86.6 57.2 79.7 180 180
}
rotamer {
 id = pmm150
 frequency_annotation = "<1%"
 frequency = 0.0003
 angles = 75.6 -75.4 -65.0 152.0 180 180
}
rotamer {
 id = ptm-80
 frequency_annotation = "<1%"
 frequency = 0.0047
 angles = 65.4 -178.5 -66.0 -84.5 180 180
}
rotamer {
 id = ptp90
 frequency_annotation = "<1%"
 frequency = 0.0048
 angles = 65.2 178.8 64.0 87.9 180 180
}
rotamer {
 id = ptt-90
 frequency = 0.0155
 angles = 66.3 -175.1 -176.5 -87.1 180 180
}
rotamer {
 id = ptp-110
 frequency_annotation = "<1%"
 frequency = 0.0017
 angles = 67.6 -179.7 64.8 -108.3 180 180
}
rotamer {
 id = pmt100
 frequency_annotation = "<1%"
 frequency = 0.0001
 angles = 70.2 -90.5 -174.2 97.8 180 180
}
rotamer {
 id = ppt170
 frequency_annotation = "<1%"
 frequency = 0.0013
 angles = 59.1 87.6 173.5 173.4 180 180
}
rotamer {
 id = ptt180
 frequency = 0.0175
 angles = 65.3 -177.5 -179.8 179.2 180 180
}
rotamer {
 id = ppp-140
 frequency_annotation = "<1%"
 frequency = 0.0001
 angles = 58.4 91.8 62.3 -143.5 180 180
}
rotamer {
 id = ppt-90
 frequency_annotation = "<1%"
 frequency = 0.0003
 angles = 61.8 90.2 177.7 -92.2 180 180
}
rotamer {
 id = ppt90
 frequency_annotation = "<1%"
 frequency = 0.0004
 angles = 63.5 99.3 -179.9 87.3 180 180
}
rotamer {
 id = ttp-170
 frequency = 0.0326
 angles = -175.4 179.4 66.9 -171.0 180 180
}
rotamer {
 id = ttp-110
 frequency = 0.0136
 angles = -174.7 177.2 64.6 -113.5 180 180
}
rotamer {
 id = ttt-90
 frequency = 0.0296
 angles = -176.8 177.8 -178.3 -89.6 180 180
}
rotamer {
 id = tpm-80
 frequency_annotation = "<1%"
 frequency = 0.0004
 angles = -177.3 78.5 -80.4 -79.8 180 180
}
rotamer {
 id = tpp80
 frequency_annotation = "<1%"
 frequency = 0.0079
 angles = -177.8 65.2 59.8 84.2 180 180
}
rotamer {
 id = ttt90
 frequency = 0.0225
 angles = -176.2 176.1 176.5 86.7 180 180
}
rotamer {
 id = ttt180
 frequency = 0.0506
 angles = -176.2 176.5 178.5 179.2 180 180
}
rotamer {
 id = tpt-90
 frequency_annotation = "<1%"
 frequency = 0.0077
 angles = 179.3 67.1 -179.7 -89.4 180 180
}
rotamer {
 id = tmm-80
 frequency_annotation = "<1%"
 frequency = 0.0016
 angles = -174.3 -86.4 -56.4 -82.1 180 180
}
rotamer {
 id = tmt170
 frequency_annotation = "<1%"
 frequency = 0.0023
 angles = -173.9 -91.3 -173.5 -171.0 180 180
}
rotamer {
 id = tpt170
 frequency = 0.0180
 angles = -178.8 66.3 178.0 171.4 180 180
}
rotamer {
 id = tpm170
 frequency_annotation = "<1%"
 frequency = 0.0024
 angles = 178.3 70.4 -85.3 171.7 180 180
}
rotamer {
 id = tpt90
 frequency = 0.0142
 angles = 178.9 65.7 178.6 86.3 180 180
}
rotamer {
 id = ttp80
 frequency = 0.0411
 angles = -177.4 179.6 63.0 82.9 180 180
}
rotamer {
 id = ttm-80
 frequency = 0.0323
 angles = -174.1 179.3 -64.7 -84.5 180 180
}
rotamer {
 id = ttm170
 frequency = 0.0284
 angles = -177.3 176.9 -67.8 171.2 180 180
}
rotamer {
 id = tmt90
 frequency_annotation = "<1%"
 frequency = 0.0005
 angles = -178.4 -93.6 -177.9 87.0 180 180
}
rotamer {
 id = ttm110
 frequency = 0.0156
 angles = -175.3 178.6 -64.3 112.8 180 180
}
rotamer {
 id = tmt-80
 frequency_annotation = "<1%"
 frequency = 0.0013
 angles = -174.4 -92.9 -177.8 -85.0 180 180
}
rotamer {
 id = tmm160
 frequency_annotation = "<1%"
 frequency = 0.0020
 angles = -172.2 -90.1 -61.3 163.8 180 180
}
rotamer {
 id = tpp-160
 frequency = 0.0106
 angles = 178.9 65.6 65.3 -167.7 180 180
}
rotamer {
 id = mtp180
 frequency = 0.0539
 angles = -66.4 179.0 66.4 -171.6 180 180
}
rotamer {
 id = mpt180
 frequency_annotation = "<1%"
 frequency = 0.0053
 angles = -84.6 69.3 173.6 174.4 180 180
}
rotamer {
 id = mtt90
 frequency = 0.0530
 angles = -67.7 179.9 178.9 90.6 180 180
}
rotamer {
 id = mpp-170
 frequency_annotation = "<1%"
 frequency = 0.0013
 angles = -78.9 81.7 65.1 -166.9 180 180
}
rotamer {
 id = mtm110
 frequency = 0.0169
 angles = -68.1 -177.0 -68.9 112.9 180 180
}
rotamer {
 id = mpt90
 frequency_annotation = "<1%"
 frequency = 0.0011
 angles = -76.1 84.7 170.2 93.4 180 180
}
rotamer {
 id = mtp85
 frequency = 0.0401
 angles = -66.3 177.8 64.6 87.7 180 180
}
rotamer {
 id = mmm160
 frequency = 0.0207
 angles = -61.8 -66.2 -64.2 163.2 180 180
}
rotamer {
 id = mmm-85
 frequency = 0.0219
 angles = -63.5 -67.6 -60.7 -86.2 180 180
}
rotamer {
 id = mmt90
 frequency = 0.0123
 angles = -60.7 -68.4 179.4 90.0 180 180
}
rotamer {
 id = mmp80
 frequency_annotation = "<1%"
 frequency = 0.0036
 angles = -62.5 -75.1 74.4 77.8 180 180
}
rotamer {
 id = mtm180
 frequency = 0.0518
 angles = -66.4 179.0 -67.4 172.9 180 180
}
rotamer {
 id = mmt-90
 frequency = 0.0307
 angles = -63.8 -69.0 -175.2 -91.0 180 180
}
rotamer {
 id = mtp-110
 frequency = 0.0104
 angles = -65.1 179.1 66.4 -109.6 180 180
}
rotamer {
 id = mpt-90
 frequency_annotation = "<1%"
 frequency = 0.0019
 angles = -78.8 74.7 177.7 -87.8 180 180
}
rotamer {
 id = mpp80
 frequency_annotation = "<1%"
 frequency = 0.0011
 angles = -76.7 81.9 58.0 84.6 180 180
}
rotamer {
 id = mmp-170
 frequency_annotation = "<1%"
 frequency = 0.0026
 angles = -64.1 -65.5 85.9 -167.0 180 180
}
rotamer {
 id = mmt180
 frequency = 0.0260
 angles = -61.9 -68.4 -177.0 -176.3 180 180
}
rotamer {
 id = mtt-85
 frequency = 0.0612
 angles = -67.0 -178.6 -176.2 -88.8 180 180
}
rotamer {
 id = mtm-85
 frequency = 0.0612
 angles = -68.3 -171.7 -63.9 -88.1 180 180
}
rotamer {
 id = mtt180
 frequency = 0.0994
 angles = -67.4 179.9 -179.1 177.1 180 180
}
;
