#
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
MSE      MSE 'SELENOMETHIONINE                    ' L-peptide          17   8 .
2009-08-12 2009-08-12
;
Copy of CCP4 Monomer Library entry with added rotamer_info.
;
#
data_comp_MSE
#
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
 MSE           N      N    NH1      -0.204
 MSE           H      H    HNH1      0.204
 MSE           CA     C    CH1       0.058
 MSE           HA     H    HCH1      0.046
 MSE           CB     C    CH2      -0.076
 MSE           HB1    H    HCH2      0.038
 MSE           HB2    H    HCH2      0.038
 MSE           CG     C    CH2      -0.024
 MSE           HG1    H    HCH2      0.041
 MSE           HG2    H    HCH2      0.041
 MSE           SE     SE   SE       -0.058
 MSE           CE     C    CH3      -0.150
 MSE           HE1    H    HCH3      0.050
 MSE           HE2    H    HCH3      0.050
 MSE           HE3    H    HCH3      0.050
 MSE           C      C    C         0.318
 MSE           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
 MSE      N      n/a    CA     START
 MSE      H      N      .      .
 MSE      CA     N      C      .
 MSE      HA     CA     .      .
 MSE      CB     CA     CG     .
 MSE      HB1    CB     .      .
 MSE      HB2    CB     .      .
 MSE      CG     CB     SE     .
 MSE      HG1    CG     .      .
 MSE      HG2    CG     .      .
 MSE      SE     CG     CE     .
 MSE      CE     SE     HE3    .
 MSE      HE1    CE     .      .
 MSE      HE2    CE     .      .
 MSE      HE3    CE     .      .
 MSE      C      CA     .      END
 MSE      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
 MSE      N      H         coval       0.860    0.020    1.020
 MSE      N      CA        coval       1.458    0.019    1.458
 MSE      CA     HA        coval       0.970    0.020    1.090
 MSE      CA     CB        coval       1.530    0.020    1.530
 MSE      CB     HB1       coval       0.970    0.020    1.090
 MSE      CB     HB2       coval       0.970    0.020    1.090
 MSE      CB     CG        coval       1.520    0.030    1.520
 MSE      CG     HG1       coval       0.970    0.020    1.090
 MSE      CG     HG2       coval       0.970    0.020    1.090
 MSE      CG     SE        coval       1.950    0.030    1.950
 MSE      SE     CE        coval       1.950    0.030    1.950
 MSE      CE     HE1       coval       0.970    0.020    1.090
 MSE      CE     HE2       coval       0.970    0.020    1.090
 MSE      CE     HE3       coval       0.970    0.020    1.090
 MSE      CA     C         coval       1.525    0.021    1.525
 MSE      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
 MSE      H      N      CA      114.000    3.000
 MSE      HA     CA     CB      109.000    3.000
 MSE      CB     CA     C       110.100    1.900
 MSE      HA     CA     C       110.000    3.000
 MSE      N      CA     HA      110.000    3.000
 MSE      N      CA     CB      110.500    1.700
 MSE      HB1    CB     HB2     110.000    3.000
 MSE      HB2    CB     CG      108.000    3.000
 MSE      HB1    CB     CG      108.000    3.000
 MSE      CA     CB     HB1     109.000    3.000
 MSE      CA     CB     HB2     109.000    3.000
 MSE      CA     CB     CG      114.100    2.000
 MSE      HG1    CG     HG2     110.000    3.000
 MSE      HG2    CG     SE      108.000    3.000
 MSE      HG1    CG     SE      108.000    3.000
 MSE      CB     CG     HG1     109.000    3.000
 MSE      CB     CG     HG2     109.000    3.000
 MSE      CB     CG     SE      112.700    3.000
 MSE      CG     SE     CE       98.923    2.200
 MSE      HE1    CE     HE2     110.000    3.000
 MSE      HE2    CE     HE3     110.000    3.000
 MSE      HE1    CE     HE3     110.000    3.000
 MSE      SE     CE     HE1     109.000    3.000
 MSE      SE     CE     HE2     109.000    3.000
 MSE      SE     CE     HE3     109.000    3.000
 MSE      N      CA     C       111.200    2.800
 MSE      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
 MSE      chi1     N      CA     CB     CG       180.000   15.000   3
 MSE      chi2     CA     CB     CG     SE       180.000   15.000   3
 MSE      chi3     CB     CG     SE     CE       180.000   15.000   3
 MSE      hh       CG     SE     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
 MSE      chir_01  CA     N      CB     C         negativ
loop_
_chem_comp_rotamer_info.comp_id
_chem_comp_rotamer_info.phil_str
 MSE
;
tor_ids = chi1 chi2 chi3 hh
rotamer {
 id = ptp
 frequency = 0.02
 angles = 68 -167 88 -57
}
rotamer {
 id = ptm
 frequency = 0.03
 angles = 67 174 -78 -176
}
rotamer {
 id = tpp
 frequency = 0.05
 angles = -177 66 75 54
}
rotamer {
 id = tpt
 frequency = 0.02
 angles = 179 67 -179 -61
}
rotamer {
 id = ttp
 frequency = 0.05
 angles = 176 178 73 173
}
rotamer {
 id = ttt
 frequency = 0.03
 angles = 180 171 174 58
}
rotamer {
 id = ttm
 frequency = 0.07
 angles = -177 176 -78 -56
}
rotamer {
 id = mtp
 frequency = 0.17
 angles = -68 177 72 -68
}
rotamer {
 id = mtt
 frequency = 0.08
 angles = -67 177 -178 -67
}
rotamer {
 id = mtm
 frequency = 0.11
 angles = -67 -177 -76 -176
}
rotamer {
 id = mmp
 frequency = 0.03
 angles = -64 -63 103 64
}
rotamer {
 id = mmt
 frequency = 0.02
 angles = -63 -64 180 58
}
rotamer {
 id = mmm
 frequency = 0.19
 angles = -66 -60 -67 -166
}
;
