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
PRK      PRK 'N~6~-propanoyl-L-lysine             ' peptide            31  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PRK
#
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
 PRK           N      N    NH2       0.000      0.000    0.000    0.000
 PRK           HN1    H    H         0.000      0.888   -0.277   -0.402
 PRK           HN2    H    H         0.000     -0.277    0.974   -0.031
 PRK           CA     C    CH1       0.000     -0.877   -1.001    0.621
 PRK           HA     H    H         0.000     -0.967   -0.792    1.697
 PRK           CB     C    CH2       0.000     -2.262   -0.939   -0.027
 PRK           HB2    H    H         0.000     -2.886   -1.741    0.372
 PRK           HB3    H    H         0.000     -2.163   -1.060   -1.108
 PRK           CG     C    CH2       0.000     -2.908    0.413    0.280
 PRK           HG2    H    H         0.000     -2.282    1.214   -0.118
 PRK           HG3    H    H         0.000     -3.006    0.533    1.361
 PRK           CD     C    CH2       0.000     -4.293    0.475   -0.369
 PRK           HD2    H    H         0.000     -4.917   -0.328    0.029
 PRK           HD3    H    H         0.000     -4.193    0.355   -1.450
 PRK           CE     C    CH2       0.000     -4.940    1.827   -0.062
 PRK           HE2    H    H         0.000     -4.313    2.628   -0.460
 PRK           HE3    H    H         0.000     -5.038    1.945    1.019
 PRK           NZ     N    NH1       0.000     -6.265    1.887   -0.684
 PRK           HNZ    H    H         0.000     -6.610    1.100   -1.216
 PRK           CAL    C    C         0.000     -7.025    2.991   -0.546
 PRK           OAD    O    O         0.000     -6.611    3.936    0.091
 PRK           CAF    C    CH2       0.000     -8.388    3.053   -1.185
 PRK           HAF    H    H         0.000     -9.013    2.250   -0.787
 PRK           HAFA   H    H         0.000     -8.289    2.933   -2.266
 PRK           CAA    C    CH3       0.000     -9.035    4.404   -0.878
 PRK           HAAB   H    H         0.000     -8.431    5.185   -1.265
 PRK           HAAA   H    H         0.000     -9.995    4.451   -1.327
 PRK           HAA    H    H         0.000     -9.133    4.523    0.171
 PRK           C      C    C         0.000     -0.291   -2.375    0.424
 PRK           O      O    OC       -0.500      0.551   -2.572   -0.480
 PRK           OXT    O    OC       -0.500     -0.650   -3.320    1.161
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
 PRK      N      n/a    CA     START
 PRK      HN1    N      .      .
 PRK      HN2    N      .      .
 PRK      CA     N      C      .
 PRK      HA     CA     .      .
 PRK      CB     CA     CG     .
 PRK      HB2    CB     .      .
 PRK      HB3    CB     .      .
 PRK      CG     CB     CD     .
 PRK      HG2    CG     .      .
 PRK      HG3    CG     .      .
 PRK      CD     CG     CE     .
 PRK      HD2    CD     .      .
 PRK      HD3    CD     .      .
 PRK      CE     CD     NZ     .
 PRK      HE2    CE     .      .
 PRK      HE3    CE     .      .
 PRK      NZ     CE     CAL    .
 PRK      HNZ    NZ     .      .
 PRK      CAL    NZ     CAF    .
 PRK      OAD    CAL    .      .
 PRK      CAF    CAL    CAA    .
 PRK      HAF    CAF    .      .
 PRK      HAFA   CAF    .      .
 PRK      CAA    CAF    HAA    .
 PRK      HAAB   CAA    .      .
 PRK      HAAA   CAA    .      .
 PRK      HAA    CAA    .      .
 PRK      C      CA     .      END
 PRK      O      C      .      .
 PRK      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
 PRK      O      C         deloc       1.250    0.020
 PRK      C      CA        single      1.500    0.020
 PRK      OXT    C         deloc       1.250    0.020
 PRK      CA     N         single      1.450    0.020
 PRK      CB     CA        single      1.524    0.020
 PRK      CG     CB        single      1.524    0.020
 PRK      CE     CD        single      1.524    0.020
 PRK      CD     CG        single      1.524    0.020
 PRK      NZ     CE        single      1.450    0.020
 PRK      CAL    NZ        single      1.330    0.020
 PRK      CAA    CAF       single      1.513    0.020
 PRK      OAD    CAL       double      1.220    0.020
 PRK      CAF    CAL       single      1.510    0.020
 PRK      HA     CA        single      1.099    0.020
 PRK      HB2    CB        single      1.092    0.020
 PRK      HB3    CB        single      1.092    0.020
 PRK      HD2    CD        single      1.092    0.020
 PRK      HD3    CD        single      1.092    0.020
 PRK      HE2    CE        single      1.092    0.020
 PRK      HE3    CE        single      1.092    0.020
 PRK      HG2    CG        single      1.092    0.020
 PRK      HG3    CG        single      1.092    0.020
 PRK      HAA    CAA       single      1.059    0.020
 PRK      HAAA   CAA       single      1.059    0.020
 PRK      HAAB   CAA       single      1.059    0.020
 PRK      HAF    CAF       single      1.092    0.020
 PRK      HAFA   CAF       single      1.092    0.020
 PRK      HN1    N         single      1.010    0.020
 PRK      HN2    N         single      1.010    0.020
 PRK      HNZ    NZ        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
 PRK      HN1    N      HN2     120.000    3.000
 PRK      HN1    N      CA      120.000    3.000
 PRK      HN2    N      CA      120.000    3.000
 PRK      N      CA     HA      109.470    3.000
 PRK      N      CA     CB      109.470    3.000
 PRK      N      CA     C       109.470    3.000
 PRK      HA     CA     CB      108.340    3.000
 PRK      HA     CA     C       108.810    3.000
 PRK      CB     CA     C       109.470    3.000
 PRK      CA     CB     HB2     109.470    3.000
 PRK      CA     CB     HB3     109.470    3.000
 PRK      CA     CB     CG      111.000    3.000
 PRK      HB2    CB     HB3     107.900    3.000
 PRK      HB2    CB     CG      109.470    3.000
 PRK      HB3    CB     CG      109.470    3.000
 PRK      CB     CG     HG2     109.470    3.000
 PRK      CB     CG     HG3     109.470    3.000
 PRK      CB     CG     CD      111.000    3.000
 PRK      HG2    CG     HG3     107.900    3.000
 PRK      HG2    CG     CD      109.470    3.000
 PRK      HG3    CG     CD      109.470    3.000
 PRK      CG     CD     HD2     109.470    3.000
 PRK      CG     CD     HD3     109.470    3.000
 PRK      CG     CD     CE      111.000    3.000
 PRK      HD2    CD     HD3     107.900    3.000
 PRK      HD2    CD     CE      109.470    3.000
 PRK      HD3    CD     CE      109.470    3.000
 PRK      CD     CE     HE2     109.470    3.000
 PRK      CD     CE     HE3     109.470    3.000
 PRK      CD     CE     NZ      112.000    3.000
 PRK      HE2    CE     HE3     107.900    3.000
 PRK      HE2    CE     NZ      109.470    3.000
 PRK      HE3    CE     NZ      109.470    3.000
 PRK      CE     NZ     HNZ     118.500    3.000
 PRK      CE     NZ     CAL     121.500    3.000
 PRK      HNZ    NZ     CAL     120.000    3.000
 PRK      NZ     CAL    OAD     123.000    3.000
 PRK      NZ     CAL    CAF     116.500    3.000
 PRK      OAD    CAL    CAF     120.500    3.000
 PRK      CAL    CAF    HAF     109.470    3.000
 PRK      CAL    CAF    HAFA    109.470    3.000
 PRK      CAL    CAF    CAA     109.500    3.000
 PRK      HAF    CAF    HAFA    107.900    3.000
 PRK      HAF    CAF    CAA     109.470    3.000
 PRK      HAFA   CAF    CAA     109.470    3.000
 PRK      CAF    CAA    HAAB    109.470    3.000
 PRK      CAF    CAA    HAAA    109.470    3.000
 PRK      CAF    CAA    HAA     109.470    3.000
 PRK      HAAB   CAA    HAAA    109.470    3.000
 PRK      HAAB   CAA    HAA     109.470    3.000
 PRK      HAAA   CAA    HAA     109.470    3.000
 PRK      CA     C      O       118.500    3.000
 PRK      CA     C      OXT     118.500    3.000
 PRK      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
 PRK      var_1    HN2    N      CA     C        175.000   20.000   1
 PRK      var_2    N      CA     CB     CG       -64.947   20.000   3
 PRK      var_3    CA     CB     CG     CD       179.967   20.000   3
 PRK      var_4    CB     CG     CD     CE       179.978   20.000   3
 PRK      var_5    CG     CD     CE     NZ       179.975   20.000   3
 PRK      var_6    CD     CE     NZ     CAL      179.964   20.000   3
 PRK      CONST_1  CE     NZ     CAL    CAF      180.000    0.000   0
 PRK      var_7    NZ     CAL    CAF    CAA     -179.964   20.000   3
 PRK      var_8    CAL    CAF    CAA    HAA      -59.972   20.000   3
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
 PRK      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
 PRK      plan-1    C         0.020
 PRK      plan-1    O         0.020
 PRK      plan-1    CA        0.020
 PRK      plan-1    OXT       0.020
 PRK      plan-2    N         0.020
 PRK      plan-2    CA        0.020
 PRK      plan-2    HN1       0.020
 PRK      plan-2    HN2       0.020
 PRK      plan-3    NZ        0.020
 PRK      plan-3    CE        0.020
 PRK      plan-3    CAL       0.020
 PRK      plan-3    HNZ       0.020
 PRK      plan-4    CAL       0.020
 PRK      plan-4    NZ        0.020
 PRK      plan-4    OAD       0.020
 PRK      plan-4    CAF       0.020
 PRK      plan-4    HNZ       0.020
# ------------------------------------------------------
