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
MKE      MKE '(4S)-4-AMINO-5-OXOHEXANOIC ACID     ' non-polymer        20  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MKE
#
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
 MKE           O      O    O         0.000      0.000    0.000    0.000
 MKE           C      C    C         0.000     -0.881    0.394   -0.726
 MKE           CMK    C    CH3       0.000     -0.726    1.702   -1.458
 MKE           HMK3   H    H         0.000     -0.777    1.532   -2.502
 MKE           HMK2   H    H         0.000     -1.503    2.363   -1.171
 MKE           HMK1   H    H         0.000      0.211    2.134   -1.217
 MKE           CA     C    CH1       0.000     -2.135   -0.423   -0.899
 MKE           HA     H    H         0.000     -2.398   -0.469   -1.965
 MKE           N      N    NH2       0.000     -1.908   -1.783   -0.392
 MKE           HN2    H    H         0.000     -2.533   -2.183    0.298
 MKE           HN1    H    H         0.000     -1.126   -2.331   -0.730
 MKE           CB     C    CH2       0.000     -3.280    0.227   -0.118
 MKE           HB1    H    H         0.000     -3.389    1.267   -0.432
 MKE           HB2    H    H         0.000     -3.057    0.193    0.950
 MKE           CG     C    CH2       0.000     -4.581   -0.530   -0.395
 MKE           HG1    H    H         0.000     -4.470   -1.570   -0.081
 MKE           HG2    H    H         0.000     -4.802   -0.496   -1.464
 MKE           CD     C    C         0.000     -5.708    0.111    0.374
 MKE           OE1    O    OC       -0.500     -6.865   -0.356    0.291
 MKE           OE2    O    OC       -0.500     -5.484    1.108    1.096
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
 MKE      O      n/a    C      START
 MKE      C      O      CA     .
 MKE      CMK    C      HMK1   .
 MKE      HMK3   CMK    .      .
 MKE      HMK2   CMK    .      .
 MKE      HMK1   CMK    .      .
 MKE      CA     C      CB     .
 MKE      HA     CA     .      .
 MKE      N      CA     HN1    .
 MKE      HN2    N      .      .
 MKE      HN1    N      .      .
 MKE      CB     CA     CG     .
 MKE      HB1    CB     .      .
 MKE      HB2    CB     .      .
 MKE      CG     CB     CD     .
 MKE      HG1    CG     .      .
 MKE      HG2    CG     .      .
 MKE      CD     CG     OE2    .
 MKE      OE1    CD     .      .
 MKE      OE2    CD     .      END
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
 MKE      N      CA        single      1.450    0.020
 MKE      HN1    N         single      1.010    0.020
 MKE      HN2    N         single      1.010    0.020
 MKE      CB     CA        single      1.524    0.020
 MKE      CA     C         single      1.500    0.020
 MKE      HA     CA        single      1.099    0.020
 MKE      CG     CB        single      1.524    0.020
 MKE      HB1    CB        single      1.092    0.020
 MKE      HB2    CB        single      1.092    0.020
 MKE      CD     CG        single      1.510    0.020
 MKE      HG1    CG        single      1.092    0.020
 MKE      HG2    CG        single      1.092    0.020
 MKE      OE1    CD        deloc       1.250    0.020
 MKE      OE2    CD        deloc       1.250    0.020
 MKE      C      O         double      1.220    0.020
 MKE      CMK    C         single      1.500    0.020
 MKE      HMK1   CMK       single      1.059    0.020
 MKE      HMK2   CMK       single      1.059    0.020
 MKE      HMK3   CMK       single      1.059    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
 MKE      O      C      CMK     123.000    3.000
 MKE      O      C      CA      120.500    3.000
 MKE      CMK    C      CA      120.000    3.000
 MKE      C      CMK    HMK3    109.470    3.000
 MKE      C      CMK    HMK2    109.470    3.000
 MKE      C      CMK    HMK1    109.470    3.000
 MKE      HMK3   CMK    HMK2    109.470    3.000
 MKE      HMK3   CMK    HMK1    109.470    3.000
 MKE      HMK2   CMK    HMK1    109.470    3.000
 MKE      C      CA     HA      108.810    3.000
 MKE      C      CA     N       109.470    3.000
 MKE      C      CA     CB      109.470    3.000
 MKE      HA     CA     N       109.470    3.000
 MKE      HA     CA     CB      108.340    3.000
 MKE      N      CA     CB      109.470    3.000
 MKE      CA     N      HN2     120.000    3.000
 MKE      CA     N      HN1     120.000    3.000
 MKE      HN2    N      HN1     120.000    3.000
 MKE      CA     CB     HB1     109.470    3.000
 MKE      CA     CB     HB2     109.470    3.000
 MKE      CA     CB     CG      111.000    3.000
 MKE      HB1    CB     HB2     107.900    3.000
 MKE      HB1    CB     CG      109.470    3.000
 MKE      HB2    CB     CG      109.470    3.000
 MKE      CB     CG     HG1     109.470    3.000
 MKE      CB     CG     HG2     109.470    3.000
 MKE      CB     CG     CD      109.470    3.000
 MKE      HG1    CG     HG2     107.900    3.000
 MKE      HG1    CG     CD      109.470    3.000
 MKE      HG2    CG     CD      109.470    3.000
 MKE      CG     CD     OE1     118.500    3.000
 MKE      CG     CD     OE2     118.500    3.000
 MKE      OE1    CD     OE2     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
 MKE      var_1    O      C      CMK    HMK1      -0.005   20.000   1
 MKE      var_2    O      C      CA     CB       104.989   20.000   3
 MKE      var_3    C      CA     N      HN1      -53.845   20.000   1
 MKE      var_4    C      CA     CB     CG       174.975   20.000   3
 MKE      var_5    CA     CB     CG     CD      -179.991   20.000   3
 MKE      var_6    CB     CG     CD     OE2        0.008   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
 MKE      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
 MKE      plan-1    N         0.020
 MKE      plan-1    CA        0.020
 MKE      plan-1    HN1       0.020
 MKE      plan-1    HN2       0.020
 MKE      plan-2    CD        0.020
 MKE      plan-2    CG        0.020
 MKE      plan-2    OE1       0.020
 MKE      plan-2    OE2       0.020
 MKE      plan-3    C         0.020
 MKE      plan-3    CA        0.020
 MKE      plan-3    O         0.020
 MKE      plan-3    CMK       0.020
# ------------------------------------------------------
