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
ME0      ME0 'hydroxy-L-methionine                ' peptide            20  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ME0
#
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
 ME0           N      N    NH2       0.000      0.000    0.000    0.000
 ME0           HN1    H    H         0.000      0.900    0.035    0.465
 ME0           HN2    H    H         0.000     -0.397   -0.899   -0.247
 ME0           CA     C    CH1       0.000     -0.722    1.241   -0.313
 ME0           HA     H    H         0.000     -0.796    1.356   -1.404
 ME0           CB     C    CH2       0.000     -2.126    1.181    0.290
 ME0           HB     H    H         0.000     -2.629    2.138    0.134
 ME0           HBA    H    H         0.000     -2.053    0.980    1.360
 ME0           CG     C    CH2       0.000     -2.925    0.066   -0.388
 ME0           HG     H    H         0.000     -2.420   -0.889   -0.232
 ME0           HGA    H    H         0.000     -2.996    0.269   -1.458
 ME0           SD     S    S2        0.000     -4.591   -0.005    0.327
 ME0           CE     C    CH2       0.000     -5.370   -1.363   -0.588
 ME0           HE     H    H         0.000     -5.148   -1.258   -1.652
 ME0           H7     H    H         0.000     -6.451   -1.329   -0.438
 ME0           OF     O    OH1       0.000     -4.860   -2.611   -0.115
 ME0           H8     H    H         0.000     -5.277   -3.334   -0.602
 ME0           C      C    C         0.000      0.025    2.415    0.265
 ME0           O      O    OC       -0.500      0.846    2.240    1.193
 ME0           OXT    O    OC       -0.500     -0.181    3.567   -0.178
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
 ME0      N      n/a    CA     START
 ME0      HN1    N      .      .
 ME0      HN2    N      .      .
 ME0      CA     N      C      .
 ME0      HA     CA     .      .
 ME0      CB     CA     CG     .
 ME0      HB     CB     .      .
 ME0      HBA    CB     .      .
 ME0      CG     CB     SD     .
 ME0      HG     CG     .      .
 ME0      HGA    CG     .      .
 ME0      SD     CG     CE     .
 ME0      CE     SD     OF     .
 ME0      HE     CE     .      .
 ME0      H7     CE     .      .
 ME0      OF     CE     H8     .
 ME0      H8     OF     .      .
 ME0      C      CA     .      END
 ME0      O      C      .      .
 ME0      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
 ME0      C      CA        single      1.500    0.020
 ME0      O      C         deloc       1.250    0.020
 ME0      CA     N         single      1.450    0.020
 ME0      CB     CA        single      1.524    0.020
 ME0      CE     SD        single      1.762    0.020
 ME0      SD     CG        single      1.762    0.020
 ME0      OF     CE        single      1.432    0.020
 ME0      CG     CB        single      1.524    0.020
 ME0      OXT    C         deloc       1.250    0.020
 ME0      HA     CA        single      1.099    0.020
 ME0      HB     CB        single      1.092    0.020
 ME0      HBA    CB        single      1.092    0.020
 ME0      HE     CE        single      1.092    0.020
 ME0      H7     CE        single      1.092    0.020
 ME0      H8     OF        single      0.967    0.020
 ME0      HG     CG        single      1.092    0.020
 ME0      HGA    CG        single      1.092    0.020
 ME0      HN1    N         single      1.010    0.020
 ME0      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
 ME0      HN1    N      HN2     120.000    3.000
 ME0      HN1    N      CA      120.000    3.000
 ME0      HN2    N      CA      120.000    3.000
 ME0      N      CA     HA      109.470    3.000
 ME0      N      CA     CB      109.470    3.000
 ME0      N      CA     C       109.470    3.000
 ME0      HA     CA     CB      108.340    3.000
 ME0      HA     CA     C       108.810    3.000
 ME0      CB     CA     C       109.470    3.000
 ME0      CA     CB     HB      109.470    3.000
 ME0      CA     CB     HBA     109.470    3.000
 ME0      CA     CB     CG      111.000    3.000
 ME0      HB     CB     HBA     107.900    3.000
 ME0      HB     CB     CG      109.470    3.000
 ME0      HBA    CB     CG      109.470    3.000
 ME0      CB     CG     HG      109.470    3.000
 ME0      CB     CG     HGA     109.470    3.000
 ME0      CB     CG     SD      109.500    3.000
 ME0      HG     CG     HGA     107.900    3.000
 ME0      HG     CG     SD      109.500    3.000
 ME0      HGA    CG     SD      109.500    3.000
 ME0      CG     SD     CE      102.979    3.000
 ME0      SD     CE     HE      109.500    3.000
 ME0      SD     CE     H7      109.500    3.000
 ME0      SD     CE     OF      109.500    3.000
 ME0      HE     CE     H7      107.900    3.000
 ME0      HE     CE     OF      109.470    3.000
 ME0      H7     CE     OF      109.470    3.000
 ME0      CE     OF     H8      109.470    3.000
 ME0      CA     C      O       118.500    3.000
 ME0      CA     C      OXT     118.500    3.000
 ME0      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
 ME0      var_1    HN2    N      CA     C        175.000   20.000   1
 ME0      var_2    N      CA     CB     CG       -64.977   20.000   3
 ME0      var_3    CA     CB     CG     SD      -179.996   20.000   3
 ME0      var_4    CB     CG     SD     CE      -179.995   20.000   1
 ME0      var_5    CG     SD     CE     OF        75.013   20.000   1
 ME0      var_6    SD     CE     OF     H8       179.928   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
 ME0      chir_01  CA     C      N      CB        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
 ME0      plan-1    C         0.020
 ME0      plan-1    O         0.020
 ME0      plan-1    CA        0.020
 ME0      plan-1    OXT       0.020
 ME0      plan-2    N         0.020
 ME0      plan-2    CA        0.020
 ME0      plan-2    HN1       0.020
 ME0      plan-2    HN2       0.020
# ------------------------------------------------------
