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
HRP      HRP '5-HYDROXY-L-TRYPTOPHAN              ' peptide            27  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HRP
#
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
 HRP           N      N    NH2       0.000      0.000    0.000    0.000
 HRP           HN1    H    H         0.000      0.274    0.961   -0.136
 HRP           HN2    H    H         0.000      0.661   -0.745   -0.161
 HRP           CA     C    CH1       0.000     -1.342   -0.311    0.426
 HRP           HA     H    H         0.000     -1.275   -0.894    1.355
 HRP           CB     C    CH2       0.000     -2.069   -1.178   -0.631
 HRP           HB2    H    H         0.000     -1.454   -2.066   -0.796
 HRP           HB3    H    H         0.000     -2.114   -0.592   -1.551
 HRP           CG     C    CR5       0.000     -3.431   -1.589   -0.239
 HRP           CD2    C    CR56      0.000     -4.638   -0.879   -0.499
 HRP           CE2    C    CR56      0.000     -5.681   -1.629    0.048
 HRP           NE1    N    NR15      0.000     -5.119   -2.750    0.617
 HRP           HNE1   H    H         0.000     -5.650   -3.500    1.104
 HRP           CD1    C    CR15      0.000     -3.760   -2.734    0.448
 HRP           HD1    H    H         0.000     -3.067   -3.490    0.794
 HRP           CE3    C    CR16      0.000     -4.942    0.334   -1.148
 HRP           HE3    H    H         0.000     -4.154    0.937   -1.582
 HRP           CZ3    C    CR6       0.000     -6.276    0.750   -1.226
 HRP           OX     O    OH1       0.000     -6.579    1.922   -1.854
 HRP           HOX    H    H         0.000     -6.065    1.993   -2.670
 HRP           CH2    C    CR16      0.000     -7.297   -0.020   -0.671
 HRP           HH2    H    H         0.000     -8.322    0.322   -0.745
 HRP           CZ2    C    CR16      0.000     -7.019   -1.225   -0.022
 HRP           HZ2    H    H         0.000     -7.810   -1.825    0.411
 HRP           C      C    C         0.000     -2.127    0.958    0.725
 HRP           O      O    OC       -0.500     -1.973    2.021    0.083
 HRP           OXT    O    OC       -0.500     -2.949    0.858    1.663
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
 HRP      N      n/a    CA     START
 HRP      HN1    N      .      .
 HRP      HN2    N      .      .
 HRP      CA     N      C      .
 HRP      HA     CA     .      .
 HRP      CB     CA     CG     .
 HRP      HB2    CB     .      .
 HRP      HB3    CB     .      .
 HRP      CG     CB     CD2    .
 HRP      CD2    CG     CE3    .
 HRP      CE2    CD2    NE1    .
 HRP      NE1    CE2    CD1    .
 HRP      HNE1   NE1    .      .
 HRP      CD1    NE1    HD1    .
 HRP      HD1    CD1    .      .
 HRP      CE3    CD2    CZ3    .
 HRP      HE3    CE3    .      .
 HRP      CZ3    CE3    CH2    .
 HRP      OX     CZ3    HOX    .
 HRP      HOX    OX     .      .
 HRP      CH2    CZ3    CZ2    .
 HRP      HH2    CH2    .      .
 HRP      CZ2    CH2    HZ2    .
 HRP      HZ2    CZ2    .      .
 HRP      C      CA     .      END
 HRP      O      C      .      .
 HRP      OXT    C      .      .
 HRP      CG     CD1    .    ADD
 HRP      CE2    CZ2    .    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
 HRP      CA     N         single      1.450    0.020
 HRP      CB     CA        single      1.524    0.020
 HRP      C      CA        single      1.500    0.020
 HRP      HA     CA        single      1.099    0.020
 HRP      CG     CB        single      1.510    0.020
 HRP      HB2    CB        single      1.092    0.020
 HRP      HB3    CB        single      1.092    0.020
 HRP      CG     CD1       double      1.387    0.020
 HRP      CD2    CG        single      1.490    0.020
 HRP      CD1    NE1       single      1.350    0.020
 HRP      HD1    CD1       single      1.083    0.020
 HRP      NE1    CE2       single      1.340    0.020
 HRP      CE2    CZ2       single      1.390    0.020
 HRP      CE2    CD2       double      1.490    0.020
 HRP      CZ2    CH2       double      1.390    0.020
 HRP      HZ2    CZ2       single      1.083    0.020
 HRP      CH2    CZ3       single      1.390    0.020
 HRP      HH2    CH2       single      1.083    0.020
 HRP      CZ3    CE3       double      1.390    0.020
 HRP      OX     CZ3       single      1.362    0.020
 HRP      CE3    CD2       single      1.390    0.020
 HRP      HE3    CE3       single      1.083    0.020
 HRP      O      C         deloc       1.250    0.020
 HRP      OXT    C         deloc       1.250    0.020
 HRP      HOX    OX        single      0.967    0.020
 HRP      HN1    N         single      1.010    0.020
 HRP      HN2    N         single      1.010    0.020
 HRP      HNE1   NE1       single      1.040    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
 HRP      HN1    N      HN2     120.000    3.000
 HRP      HN1    N      CA      120.000    3.000
 HRP      HN2    N      CA      120.000    3.000
 HRP      N      CA     HA      109.470    3.000
 HRP      N      CA     CB      109.470    3.000
 HRP      N      CA     C       109.470    3.000
 HRP      HA     CA     CB      108.340    3.000
 HRP      HA     CA     C       108.810    3.000
 HRP      CB     CA     C       109.470    3.000
 HRP      CA     CB     HB2     109.470    3.000
 HRP      CA     CB     HB3     109.470    3.000
 HRP      CA     CB     CG      109.470    3.000
 HRP      HB2    CB     HB3     107.900    3.000
 HRP      HB2    CB     CG      109.470    3.000
 HRP      HB3    CB     CG      109.470    3.000
 HRP      CB     CG     CD2     126.000    3.000
 HRP      CB     CG     CD1     126.000    3.000
 HRP      CD2    CG     CD1     108.000    3.000
 HRP      CG     CD2    CE2     108.000    3.000
 HRP      CG     CD2    CE3     126.000    3.000
 HRP      CE2    CD2    CE3     120.000    3.000
 HRP      CD2    CE2    NE1     108.000    3.000
 HRP      CD2    CE2    CZ2     120.000    3.000
 HRP      NE1    CE2    CZ2     132.000    3.000
 HRP      CE2    NE1    HNE1    126.000    3.000
 HRP      CE2    NE1    CD1     108.000    3.000
 HRP      HNE1   NE1    CD1     126.000    3.000
 HRP      NE1    CD1    HD1     126.000    3.000
 HRP      NE1    CD1    CG      108.000    3.000
 HRP      HD1    CD1    CG      126.000    3.000
 HRP      CD2    CE3    HE3     120.000    3.000
 HRP      CD2    CE3    CZ3     120.000    3.000
 HRP      HE3    CE3    CZ3     120.000    3.000
 HRP      CE3    CZ3    OX      120.000    3.000
 HRP      CE3    CZ3    CH2     120.000    3.000
 HRP      OX     CZ3    CH2     120.000    3.000
 HRP      CZ3    OX     HOX     109.470    3.000
 HRP      CZ3    CH2    HH2     120.000    3.000
 HRP      CZ3    CH2    CZ2     120.000    3.000
 HRP      HH2    CH2    CZ2     120.000    3.000
 HRP      CH2    CZ2    HZ2     120.000    3.000
 HRP      CH2    CZ2    CE2     120.000    3.000
 HRP      HZ2    CZ2    CE2     120.000    3.000
 HRP      CA     C      O       118.500    3.000
 HRP      CA     C      OXT     118.500    3.000
 HRP      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
 HRP      var_1    HN2    N      CA     C        175.000   20.000   1
 HRP      var_2    N      CA     CB     CG       177.435   20.000   3
 HRP      var_3    CA     CB     CG     CD2       89.994   20.000   2
 HRP      CONST_1  CB     CG     CD1    NE1      180.000    0.000   0
 HRP      CONST_2  CB     CG     CD2    CE3        0.000    0.000   0
 HRP      CONST_3  CG     CD2    CE2    NE1        0.000    0.000   0
 HRP      CONST_4  CD2    CE2    CZ2    CH2        0.000    0.000   0
 HRP      CONST_5  CD2    CE2    NE1    CD1        0.000    0.000   0
 HRP      CONST_6  CE2    NE1    CD1    CG         0.000    0.000   0
 HRP      CONST_7  CG     CD2    CE3    CZ3      180.000    0.000   0
 HRP      CONST_8  CD2    CE3    CZ3    CH2        0.000    0.000   0
 HRP      var_4    CE3    CZ3    OX     HOX       42.714   20.000   1
 HRP      CONST_9  CE3    CZ3    CH2    CZ2        0.000    0.000   0
 HRP      CONST_10 CZ3    CH2    CZ2    CE2        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
 HRP      chir_01  CA     N      CB     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
 HRP      plan-1    N         0.020
 HRP      plan-1    CA        0.020
 HRP      plan-1    HN1       0.020
 HRP      plan-1    HN2       0.020
 HRP      plan-2    CG        0.020
 HRP      plan-2    CB        0.020
 HRP      plan-2    CD1       0.020
 HRP      plan-2    CD2       0.020
 HRP      plan-2    NE1       0.020
 HRP      plan-2    HD1       0.020
 HRP      plan-2    CE2       0.020
 HRP      plan-2    HNE1      0.020
 HRP      plan-2    CZ2       0.020
 HRP      plan-2    CH2       0.020
 HRP      plan-2    CZ3       0.020
 HRP      plan-2    CE3       0.020
 HRP      plan-2    HZ2       0.020
 HRP      plan-2    HH2       0.020
 HRP      plan-2    OX        0.020
 HRP      plan-2    HE3       0.020
 HRP      plan-3    C         0.020
 HRP      plan-3    CA        0.020
 HRP      plan-3    O         0.020
 HRP      plan-3    OXT       0.020
# ------------------------------------------------------
