#
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
 MET MET 'METHIONINE                          ' L-peptide 17 8 . 2009-08-12 2012-12-06
;
Copy of CCP4 Monomer Library entry with added rotamer_info.
Added neutron distances
;
#
data_comp_MET
#
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
 MET           N      N    NH1      -0.204
 MET           H      H    HNH1      0.204
 MET           CA     C    CH1       0.058
 MET           HA     H    HCH1      0.046
 MET           CB     C    CH2      -0.076
 MET           HB1    H    HCH2      0.038
 MET           HB2    H    HCH2      0.038
 MET           CG     C    CH2      -0.024
 MET           HG1    H    HCH2      0.041
 MET           HG2    H    HCH2      0.041
 MET           SD     S    S        -0.058
 MET           CE     C    CH3      -0.150
 MET           HE1    H    HCH3      0.050
 MET           HE2    H    HCH3      0.050
 MET           HE3    H    HCH3      0.050
 MET           C      C    C         0.318
 MET           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
 MET      N      n/a    CA     START
 MET      H      N      .      .
 MET      CA     N      C      .
 MET      HA     CA     .      .
 MET      CB     CA     CG     .
 MET      HB1    CB     .      .
 MET      HB2    CB     .      .
 MET      CG     CB     SD     .
 MET      HG1    CG     .      .
 MET      HG2    CG     .      .
 MET      SD     CG     CE     .
 MET      CE     SD     HE3    .
 MET      HE1    CE     .      .
 MET      HE2    CE     .      .
 MET      HE3    CE     .      .
 MET      C      CA     .      END
 MET      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
 MET      N      H         coval       0.860    0.020    1.020
 MET      N      CA        coval       1.458    0.019    1.458
 MET      CA     HA        coval       0.970    0.020    1.090
 MET      CA     CB        coval       1.530    0.020    1.530
 MET      CB     HB1       coval       0.970    0.020    1.090
 MET      CB     HB2       coval       0.970    0.020    1.090
 MET      CB     CG        coval       1.520    0.030    1.520
 MET      CG     HG1       coval       0.970    0.020    1.090
 MET      CG     HG2       coval       0.970    0.020    1.090
 MET      CG     SD        coval       1.803    0.025    1.803
 MET      SD     CE        coval       1.791    0.025    1.791
 MET      CE     HE1       coval       0.970    0.020    1.090
 MET      CE     HE2       coval       0.970    0.020    1.090
 MET      CE     HE3       coval       0.970    0.020    1.090
 MET      CA     C         coval       1.525    0.021    1.525
 MET      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
 MET      H      N      CA      114.000    3.000
 MET      HA     CA     CB      109.000    3.000
 MET      CB     CA     C       110.100    1.900
 MET      HA     CA     C       110.000    3.000
 MET      N      CA     HA      110.000    3.000
 MET      N      CA     CB      110.500    1.700
 MET      HB1    CB     HB2     110.000    3.000
 MET      HB2    CB     CG      108.000    3.000
 MET      HB1    CB     CG      108.000    3.000
 MET      CA     CB     HB1     109.000    3.000
 MET      CA     CB     HB2     109.000    3.000
 MET      CA     CB     CG      114.100    2.000
 MET      HG1    CG     HG2     110.000    3.000
 MET      HG2    CG     SD      108.000    3.000
 MET      HG1    CG     SD      108.000    3.000
 MET      CB     CG     HG1     109.000    3.000
 MET      CB     CG     HG2     109.000    3.000
 MET      CB     CG     SD      112.700    3.000
 MET      CG     SD     CE      100.900    2.200
 MET      HE1    CE     HE2     110.000    3.000
 MET      HE2    CE     HE3     110.000    3.000
 MET      HE1    CE     HE3     110.000    3.000
 MET      SD     CE     HE1     109.000    3.000
 MET      SD     CE     HE2     109.000    3.000
 MET      SD     CE     HE3     109.000    3.000
 MET      N      CA     C       111.000    2.800
 MET      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
 MET      chi1     N      CA     CB     CG       180.000   15.000   3
 MET      chi2     CA     CB     CG     SD       180.000   15.000   3
 MET      chi3     CB     CG     SD     CE       180.000   15.000   3
 MET      hh       CG     SD     CE     HE3       60.000   30.000   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
 MET      chir_01  CA     N      CB     C         negativ
loop_
_chem_comp_rotamer_info.comp_id
_chem_comp_rotamer_info.phil_str
 MET
;
tor_ids = chi1 chi2 chi3 hh
tor_atom_ids = chi1 N CA CB CG
tor_atom_ids = chi2 CA CB CG SD
tor_atom_ids = chi3 CB CG SD CE
rotamer {
 id = pmt
 frequency_annotation = "<1%"
 frequency = 0.0004
 angles = 71.3 -74.7 -162.3 60
}
rotamer {
 id = ptm
 frequency = 0.0227
 angles = 64.9 179.4 -72.1 60
}
rotamer {
 id = ppp
 frequency_annotation = "<1%"
 frequency = 0.0029
 angles = 61.2 79.0 70.7 60
}
rotamer {
 id = pmm
 frequency_annotation = "<1%"
 frequency = 0.0024
 angles = 72.6 -68.7 -68.9 60
}
rotamer {
 id = ptt
 frequency = 0.0155
 angles = 65.4 -178.2 179.4 60
}
rotamer {
 id = ptp
 frequency = 0.0246
 angles = 64.5 -176.4 73.2 60
}
rotamer {
 id = pp-130
 frequency_annotation = "<1%"
 frequency = 0.0015
 angles = 64.3 82.3 -154.2 60
}
rotamer {
 id = ttp
 frequency = 0.0745
 angles = -177.8 179.1 71.8 60
}
rotamer {
 id = ttt
 frequency = 0.0340
 angles = -176.7 176.8 176.5 60
}
rotamer {
 id = ttm
 frequency = 0.0654
 angles = -175.0 179.6 -71.9 60
}
rotamer {
 id = tpp
 frequency = 0.0669
 angles = -175.0 63.6 72.4 60
}
rotamer {
 id = tmt
 frequency_annotation = "<1%"
 frequency = 0.0020
 angles = -179.1 -85.9 173.7 60
}
rotamer {
 id = tmm
 frequency = 0.0165
 angles = -177.3 -81.7 -72.2 60
}
rotamer {
 id = tpt
 frequency = 0.0237
 angles = -173.5 65.8 -156.3 60
}
rotamer {
 id = mmt
 frequency = 0.0362
 angles = -65.0 -63.8 172.2 60
}
rotamer {
 id = mpm
 frequency_annotation = "<1%"
 frequency = 0.0008
 angles = -77.2 64.0 -101.8 60
}
rotamer {
 id = mmp
 frequency = 0.0306
 angles = -65.2 -61.6 102.2 60
}
rotamer {
 id = mmm
 frequency = 0.1992
 angles = -65.6 -61.0 -69.2 60
}
rotamer {
 id = mpt
 frequency_annotation = "<1%"
 frequency = 0.0020
 angles = -69.6 74.0 167.4 60
}
rotamer {
 id = mpp
 frequency_annotation = "<1%"
 frequency = 0.0044
 angles = -76.6 73.2 74.0 60
}
rotamer {
 id = mtp
 frequency = 0.1694
 angles = -66.6 177.1 70.5 60
}
rotamer {
 id = mtt
 frequency = 0.0916
 angles = -67.2 179.7 -176.8 60
}
rotamer {
 id = mtm
 frequency = 0.1097
 angles = -66.4 -177.8 -74.0 60
}
;
