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
MTY      MTY 'META-TYROSINE                       ' peptide            23  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MTY
#
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
 MTY           N      N    NH2       0.000      0.000    0.000    0.000
 MTY           HN1    H    H         0.000      0.929   -0.135    0.381
 MTY           HN2    H    H         0.000     -0.104    0.307   -0.960
 MTY           CA     C    CH1       0.000     -1.185   -0.246    0.832
 MTY           HA     H    H         0.000     -1.725    0.698    0.988
 MTY           CB     C    CH2       0.000     -2.102   -1.247    0.128
 MTY           HB2    H    H         0.000     -2.982   -1.430    0.748
 MTY           HB3    H    H         0.000     -1.565   -2.186   -0.025
 MTY           CG     C    CR6       0.000     -2.530   -0.688   -1.202
 MTY           CD2    C    CR16      0.000     -3.680    0.070   -1.295
 MTY           HD2    H    H         0.000     -4.277    0.260   -0.412
 MTY           CE2    C    CR6       0.000     -4.071    0.588   -2.521
 MTY           OH     O    OH1       0.000     -5.200    1.339   -2.614
 MTY           HH     H    H         0.000     -5.956    0.764   -2.795
 MTY           CZ     C    CR16      0.000     -3.311    0.335   -3.653
 MTY           HZ     H    H         0.000     -3.616    0.736   -4.611
 MTY           CE1    C    CR16      0.000     -2.164   -0.428   -3.556
 MTY           HE1    H    H         0.000     -1.570   -0.626   -4.440
 MTY           CD1    C    CR16      0.000     -1.774   -0.940   -2.333
 MTY           HD1    H    H         0.000     -0.874   -1.539   -2.259
 MTY           C      C    C         0.000     -0.756   -0.805    2.163
 MTY           O      O    OC       -0.500      0.283   -1.496    2.247
 MTY           OXT    O    OC       -0.500     -1.440   -0.578    3.186
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
 MTY      N      n/a    CA     START
 MTY      HN1    N      .      .
 MTY      HN2    N      .      .
 MTY      CA     N      C      .
 MTY      HA     CA     .      .
 MTY      CB     CA     CG     .
 MTY      HB2    CB     .      .
 MTY      HB3    CB     .      .
 MTY      CG     CB     CD2    .
 MTY      CD2    CG     CE2    .
 MTY      HD2    CD2    .      .
 MTY      CE2    CD2    CZ     .
 MTY      OH     CE2    HH     .
 MTY      HH     OH     .      .
 MTY      CZ     CE2    CE1    .
 MTY      HZ     CZ     .      .
 MTY      CE1    CZ     CD1    .
 MTY      HE1    CE1    .      .
 MTY      CD1    CE1    HD1    .
 MTY      HD1    CD1    .      .
 MTY      C      CA     .      END
 MTY      O      C      .      .
 MTY      OXT    C      .      .
 MTY      CG     CD1    .    ADD
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
 MTY      CA     N         single      1.450    0.020
 MTY      CB     CA        single      1.524    0.020
 MTY      C      CA        single      1.500    0.020
 MTY      HA     CA        single      1.099    0.020
 MTY      CG     CB        single      1.511    0.020
 MTY      HB2    CB        single      1.092    0.020
 MTY      HB3    CB        single      1.092    0.020
 MTY      CG     CD1       double      1.390    0.020
 MTY      CD2    CG        single      1.390    0.020
 MTY      CD1    CE1       single      1.390    0.020
 MTY      HD1    CD1       single      1.083    0.020
 MTY      CE1    CZ        double      1.390    0.020
 MTY      HE1    CE1       single      1.083    0.020
 MTY      CE2    CD2       double      1.390    0.020
 MTY      HD2    CD2       single      1.083    0.020
 MTY      CZ     CE2       single      1.390    0.020
 MTY      OH     CE2       single      1.362    0.020
 MTY      HZ     CZ        single      1.083    0.020
 MTY      HH     OH        single      0.967    0.020
 MTY      O      C         deloc       1.250    0.020
 MTY      OXT    C         deloc       1.250    0.020
 MTY      HN1    N         single      1.010    0.020
 MTY      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
 MTY      HN1    N      HN2     120.000    3.000
 MTY      HN1    N      CA      120.000    3.000
 MTY      HN2    N      CA      120.000    3.000
 MTY      N      CA     HA      109.470    3.000
 MTY      N      CA     CB      109.470    3.000
 MTY      N      CA     C       109.470    3.000
 MTY      HA     CA     CB      108.340    3.000
 MTY      HA     CA     C       108.810    3.000
 MTY      CB     CA     C       109.470    3.000
 MTY      CA     CB     HB2     109.470    3.000
 MTY      CA     CB     HB3     109.470    3.000
 MTY      CA     CB     CG      109.470    3.000
 MTY      HB2    CB     HB3     107.900    3.000
 MTY      HB2    CB     CG      109.470    3.000
 MTY      HB3    CB     CG      109.470    3.000
 MTY      CB     CG     CD2     120.000    3.000
 MTY      CB     CG     CD1     120.000    3.000
 MTY      CD2    CG     CD1     120.000    3.000
 MTY      CG     CD2    HD2     120.000    3.000
 MTY      CG     CD2    CE2     120.000    3.000
 MTY      HD2    CD2    CE2     120.000    3.000
 MTY      CD2    CE2    OH      120.000    3.000
 MTY      CD2    CE2    CZ      120.000    3.000
 MTY      OH     CE2    CZ      120.000    3.000
 MTY      CE2    OH     HH      109.470    3.000
 MTY      CE2    CZ     HZ      120.000    3.000
 MTY      CE2    CZ     CE1     120.000    3.000
 MTY      HZ     CZ     CE1     120.000    3.000
 MTY      CZ     CE1    HE1     120.000    3.000
 MTY      CZ     CE1    CD1     120.000    3.000
 MTY      HE1    CE1    CD1     120.000    3.000
 MTY      CE1    CD1    HD1     120.000    3.000
 MTY      CE1    CD1    CG      120.000    3.000
 MTY      HD1    CD1    CG      120.000    3.000
 MTY      CA     C      O       118.500    3.000
 MTY      CA     C      OXT     118.500    3.000
 MTY      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
 MTY      var_1    HN2    N      CA     C        175.000   20.000   1
 MTY      var_2    N      CA     CB     CG       -59.973   20.000   3
 MTY      var_3    CA     CB     CG     CD2      -90.272   20.000   2
 MTY      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 MTY      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 MTY      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 MTY      var_4    CD2    CE2    OH     HH       -89.734   20.000   1
 MTY      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 MTY      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 MTY      CONST_6  CZ     CE1    CD1    CG         0.000    0.000   0
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
 MTY      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
 MTY      plan-1    N         0.020
 MTY      plan-1    CA        0.020
 MTY      plan-1    HN1       0.020
 MTY      plan-1    HN2       0.020
 MTY      plan-2    CG        0.020
 MTY      plan-2    CB        0.020
 MTY      plan-2    CD1       0.020
 MTY      plan-2    CD2       0.020
 MTY      plan-2    CE1       0.020
 MTY      plan-2    CE2       0.020
 MTY      plan-2    CZ        0.020
 MTY      plan-2    HD1       0.020
 MTY      plan-2    HE1       0.020
 MTY      plan-2    HD2       0.020
 MTY      plan-2    OH        0.020
 MTY      plan-2    HZ        0.020
 MTY      plan-3    C         0.020
 MTY      plan-3    CA        0.020
 MTY      plan-3    O         0.020
 MTY      plan-3    OXT       0.020
# ------------------------------------------------------
