global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
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
MSE      MSE 'SELENOMETHIONINE                    ' peptide            19   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
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
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 MSE           N      N    NH2       0.000      0.000    0.000    0.000
 MSE           HN1    H    H         0.000      0.737    0.502   -0.482
 MSE           HN2    H    H         0.000      0.058   -0.125    1.004
 MSE           CA     C    CH1       0.000     -1.141   -0.541   -0.749
 MSE           HA     H    H         0.000     -1.130   -1.638   -0.692
 MSE           CB     C    CH2       0.000     -2.443   -0.013   -0.145
 MSE           HB2    H    H         0.000     -3.291   -0.416   -0.703
 MSE           HB3    H    H         0.000     -2.455    1.077   -0.204
 MSE           CG     C    CH2       0.000     -2.541   -0.447    1.318
 MSE           HG2    H    H         0.000     -1.691   -0.045    1.874
 MSE           HG3    H    H         0.000     -2.528   -1.538    1.375
 MSE           SE     SE   SE        0.000     -4.209    0.229    2.092
 MSE           CE     C    CH3       0.000     -3.898   -0.538    3.868
 MSE           HE3    H    H         0.000     -3.815   -1.590    3.787
 MSE           HE2    H    H         0.000     -3.004   -0.142    4.271
 MSE           HE1    H    H         0.000     -4.710   -0.295    4.502
 MSE           C      C    C         0.000     -1.045   -0.113   -2.190
 MSE           O      O    OC       -0.500     -0.498    0.972   -2.486
 MSE           OXT    O    OC       -0.500     -1.515   -0.843   -3.091
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      HN1    N      .      .
 MSE      HN2    N      .      .
 MSE      CA     N      C      .
 MSE      HA     CA     .      .
 MSE      CB     CA     CG     .
 MSE      HB2    CB     .      .
 MSE      HB3    CB     .      .
 MSE      CG     CB     SE     .
 MSE      HG2    CG     .      .
 MSE      HG3    CG     .      .
 MSE      SE     CG     CE     .
 MSE      CE     SE     HE1    .
 MSE      HE3    CE     .      .
 MSE      HE2    CE     .      .
 MSE      HE1    CE     .      .
 MSE      C      CA     .      END
 MSE      O      C      .      .
 MSE      OXT    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
 MSE      CA     N         single      1.450    0.020
 MSE      C      CA        single      1.500    0.020
 MSE      CB     CA        single      1.524    0.020
 MSE      HA     CA        single      1.099    0.020
 MSE      O      C         deloc       1.250    0.020
 MSE      OXT    C         deloc       1.250    0.020
 MSE      CG     CB        single      1.524    0.020
 MSE      HB2    CB        single      1.092    0.020
 MSE      HB3    CB        single      1.092    0.020
 MSE      SE     CG        single      1.970    0.020
 MSE      HG2    CG        single      1.092    0.020
 MSE      HG3    CG        single      1.092    0.020
 MSE      CE     SE        single      1.970    0.020
 MSE      HE1    CE        single      1.059    0.020
 MSE      HE2    CE        single      1.059    0.020
 MSE      HE3    CE        single      1.059    0.020
 MSE      HN1    N         single      1.010    0.020
 MSE      HN2    N         single      1.010    0.020
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      HN1    N      HN2     120.000    3.000
 MSE      HN1    N      CA      120.000    3.000
 MSE      HN2    N      CA      120.000    3.000
 MSE      N      CA     HA      109.470    3.000
 MSE      N      CA     CB      109.470    3.000
 MSE      N      CA     C       109.470    3.000
 MSE      HA     CA     CB      108.340    3.000
 MSE      HA     CA     C       108.810    3.000
 MSE      CB     CA     C       109.470    3.000
 MSE      CA     CB     HB2     109.470    3.000
 MSE      CA     CB     HB3     109.470    3.000
 MSE      CA     CB     CG      111.000    3.000
 MSE      HB2    CB     HB3     107.900    3.000
 MSE      HB2    CB     CG      109.470    3.000
 MSE      HB3    CB     CG      109.470    3.000
 MSE      CB     CG     HG2     109.470    3.000
 MSE      CB     CG     HG3     109.470    3.000
 MSE      CB     CG     SE      109.500    3.000
 MSE      HG2    CG     HG3     107.900    3.000
 MSE      HG2    CG     SE      109.500    3.000
 MSE      HG3    CG     SE      109.500    3.000
 MSE      CG     SE     CE       98.000    3.000
 MSE      SE     CE     HE3     109.500    3.000
 MSE      SE     CE     HE2     109.500    3.000
 MSE      SE     CE     HE1     109.500    3.000
 MSE      HE3    CE     HE2     109.470    3.000
 MSE      HE3    CE     HE1     109.470    3.000
 MSE      HE2    CE     HE1     109.470    3.000
 MSE      CA     C      O       118.500    3.000
 MSE      CA     C      OXT     118.500    3.000
 MSE      O      C      OXT     123.000    3.000
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      var_1    HN2    N      CA     C        175.000   20.000   1
 MSE      var_2    N      CA     CB     CG       -59.919   20.000   3
 MSE      var_3    CA     CB     CG     SE       179.993   20.000   3
 MSE      var_4    CB     CG     SE     CE      -179.999   20.000   1
 MSE      var_5    CG     SE     CE     HE1     -179.984   20.000   1
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      C      CB        positiv
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
 MSE      plan-1    N         0.020
 MSE      plan-1    CA        0.020
 MSE      plan-1    HN1       0.020
 MSE      plan-1    HN2       0.020
 MSE      plan-2    C         0.020
 MSE      plan-2    CA        0.020
 MSE      plan-2    O         0.020
 MSE      plan-2    OXT       0.020
# ------------------------------------------------------
