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
PTM      PTM 'ALPHA-METHYL-O-PHOSPHOTYROSINE      ' peptide            29  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PTM
#
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
 PTM           N      N    NH2       0.000      0.000    0.000    0.000
 PTM           HN1    H    H         0.000     -0.327   -0.250    0.924
 PTM           HN2    H    H         0.000      0.114   -0.719   -0.703
 PTM           CA     C    CT        0.000      0.309    1.402   -0.320
 PTM           CH3    C    CH3       0.000      1.827    1.471   -0.543
 PTM           HC33   H    H         0.000      2.092    0.873   -1.377
 PTM           HC32   H    H         0.000      2.114    2.475   -0.726
 PTM           HC31   H    H         0.000      2.330    1.114    0.319
 PTM           CB     C    CH2       0.000     -0.482    1.804   -1.589
 PTM           HB2    H    H         0.000     -1.535    1.619   -1.367
 PTM           HB3    H    H         0.000     -0.154    1.130   -2.383
 PTM           CG     C    CR6       0.000     -0.305    3.238   -2.039
 PTM           CD2    C    CR16      0.000      0.711    3.547   -2.929
 PTM           HD2    H    H         0.000      1.370    2.771   -3.298
 PTM           CE2    C    CR16      0.000      0.874    4.868   -3.343
 PTM           HE2    H    H         0.000      1.665    5.124   -4.038
 PTM           CZ     C    CR6       0.000      0.019    5.861   -2.864
 PTM           CE1    C    CR16      0.000     -0.998    5.532   -1.968
 PTM           HE1    H    H         0.000     -1.661    6.303   -1.595
 PTM           CD1    C    CR16      0.000     -1.162    4.210   -1.553
 PTM           HD1    H    H         0.000     -1.951    3.948   -0.858
 PTM           OH     O    O2        0.000      0.177    7.150   -3.271
 PTM           P      P    P         0.000     -0.740    8.397   -2.797
 PTM           O1P    O    OP       -0.666     -2.213    8.277   -3.125
 PTM           O2P    O    OP       -0.666     -0.407    8.565   -1.331
 PTM           O3P    O    OP       -0.666     -0.052    9.581   -3.439
 PTM           C      C    C         0.000     -0.084    2.245    0.897
 PTM           O      O    OC       -0.500     -1.059    1.996    1.640
 PTM           OXT    O    OC       -0.500      0.657    3.235    1.087
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
 PTM      N      n/a    CA     START
 PTM      HN1    N      .      .
 PTM      HN2    N      .      .
 PTM      CA     N      C      .
 PTM      CH3    CA     HC31   .
 PTM      HC33   CH3    .      .
 PTM      HC32   CH3    .      .
 PTM      HC31   CH3    .      .
 PTM      CB     CA     CG     .
 PTM      HB2    CB     .      .
 PTM      HB3    CB     .      .
 PTM      CG     CB     CD2    .
 PTM      CD2    CG     CE2    .
 PTM      HD2    CD2    .      .
 PTM      CE2    CD2    CZ     .
 PTM      HE2    CE2    .      .
 PTM      CZ     CE2    OH     .
 PTM      CE1    CZ     CD1    .
 PTM      HE1    CE1    .      .
 PTM      CD1    CE1    HD1    .
 PTM      HD1    CD1    .      .
 PTM      OH     CZ     P      .
 PTM      P      OH     O3P    .
 PTM      O1P    P      .      .
 PTM      O2P    P      .      .
 PTM      O3P    P      .      .
 PTM      C      CA     .      END
 PTM      O      C      .      .
 PTM      OXT    C      .      .
 PTM      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
 PTM      CA     N         single      1.462    0.020
 PTM      CH3    CA        single      1.524    0.020
 PTM      C      CA        single      1.507    0.020
 PTM      CB     CA        single      1.524    0.020
 PTM      HC31   CH3       single      1.059    0.020
 PTM      HC32   CH3       single      1.059    0.020
 PTM      HC33   CH3       single      1.059    0.020
 PTM      O      C         deloc       1.250    0.020
 PTM      OXT    C         deloc       1.250    0.020
 PTM      CG     CB        single      1.511    0.020
 PTM      HB2    CB        single      1.092    0.020
 PTM      HB3    CB        single      1.092    0.020
 PTM      CG     CD1       double      1.390    0.020
 PTM      CD2    CG        single      1.390    0.020
 PTM      CD1    CE1       single      1.390    0.020
 PTM      HD1    CD1       single      1.083    0.020
 PTM      CE2    CD2       double      1.390    0.020
 PTM      HD2    CD2       single      1.083    0.020
 PTM      CE1    CZ        double      1.390    0.020
 PTM      HE1    CE1       single      1.083    0.020
 PTM      CZ     CE2       single      1.390    0.020
 PTM      HE2    CE2       single      1.083    0.020
 PTM      OH     CZ        single      1.370    0.020
 PTM      P      OH        single      1.610    0.020
 PTM      O1P    P         deloc       1.510    0.020
 PTM      O2P    P         deloc       1.510    0.020
 PTM      O3P    P         deloc       1.510    0.020
 PTM      HN1    N         single      1.010    0.020
 PTM      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
 PTM      HN1    N      HN2     120.000    3.000
 PTM      HN1    N      CA      120.000    3.000
 PTM      HN2    N      CA      120.000    3.000
 PTM      N      CA     CH3     109.500    3.000
 PTM      N      CA     CB      109.500    3.000
 PTM      N      CA     C       109.500    3.000
 PTM      CH3    CA     CB      111.000    3.000
 PTM      CH3    CA     C       109.470    3.000
 PTM      CB     CA     C       109.470    3.000
 PTM      CA     CH3    HC33    109.470    3.000
 PTM      CA     CH3    HC32    109.470    3.000
 PTM      CA     CH3    HC31    109.470    3.000
 PTM      HC33   CH3    HC32    109.470    3.000
 PTM      HC33   CH3    HC31    109.470    3.000
 PTM      HC32   CH3    HC31    109.470    3.000
 PTM      CA     CB     HB2     109.470    3.000
 PTM      CA     CB     HB3     109.470    3.000
 PTM      CA     CB     CG      109.470    3.000
 PTM      HB2    CB     HB3     107.900    3.000
 PTM      HB2    CB     CG      109.470    3.000
 PTM      HB3    CB     CG      109.470    3.000
 PTM      CB     CG     CD2     120.000    3.000
 PTM      CB     CG     CD1     120.000    3.000
 PTM      CD2    CG     CD1     120.000    3.000
 PTM      CG     CD2    HD2     120.000    3.000
 PTM      CG     CD2    CE2     120.000    3.000
 PTM      HD2    CD2    CE2     120.000    3.000
 PTM      CD2    CE2    HE2     120.000    3.000
 PTM      CD2    CE2    CZ      120.000    3.000
 PTM      HE2    CE2    CZ      120.000    3.000
 PTM      CE2    CZ     CE1     120.000    3.000
 PTM      CE2    CZ     OH      120.000    3.000
 PTM      CE1    CZ     OH      120.000    3.000
 PTM      CZ     CE1    HE1     120.000    3.000
 PTM      CZ     CE1    CD1     120.000    3.000
 PTM      HE1    CE1    CD1     120.000    3.000
 PTM      CE1    CD1    HD1     120.000    3.000
 PTM      CE1    CD1    CG      120.000    3.000
 PTM      HD1    CD1    CG      120.000    3.000
 PTM      CZ     OH     P       120.000    3.000
 PTM      OH     P      O1P     108.200    3.000
 PTM      OH     P      O2P     108.200    3.000
 PTM      OH     P      O3P     108.200    3.000
 PTM      O1P    P      O2P     119.900    3.000
 PTM      O1P    P      O3P     119.900    3.000
 PTM      O2P    P      O3P     119.900    3.000
 PTM      CA     C      O       118.500    3.000
 PTM      CA     C      OXT     118.500    3.000
 PTM      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
 PTM      var_1    HN2    N      CA     C        175.000   20.000   1
 PTM      var_2    N      CA     CH3    HC31     -56.877   20.000   1
 PTM      var_3    N      CA     CB     CG       178.479   20.000   1
 PTM      var_4    CA     CB     CG     CD2       89.999   20.000   2
 PTM      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 PTM      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 PTM      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 PTM      CONST_4  CD2    CE2    CZ     OH       180.000    0.000   0
 PTM      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 PTM      CONST_6  CZ     CE1    CD1    CG         0.000    0.000   0
 PTM      var_5    CE2    CZ     OH     P        179.935   20.000   1
 PTM      var_6    CZ     OH     P      O3P      174.890   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
 PTM      chir_01  CA     N      CH3    C         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
 PTM      plan-1    N         0.020
 PTM      plan-1    CA        0.020
 PTM      plan-1    HN1       0.020
 PTM      plan-1    HN2       0.020
 PTM      plan-2    C         0.020
 PTM      plan-2    CA        0.020
 PTM      plan-2    O         0.020
 PTM      plan-2    OXT       0.020
 PTM      plan-3    CG        0.020
 PTM      plan-3    CB        0.020
 PTM      plan-3    CD1       0.020
 PTM      plan-3    CD2       0.020
 PTM      plan-3    CE1       0.020
 PTM      plan-3    CE2       0.020
 PTM      plan-3    CZ        0.020
 PTM      plan-3    HD1       0.020
 PTM      plan-3    HD2       0.020
 PTM      plan-3    HE1       0.020
 PTM      plan-3    HE2       0.020
 PTM      plan-3    OH        0.020
# ------------------------------------------------------
