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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
PLP PLP 'PYRIDOXAL-5'-PHOSPHATE ' non-polymer 24 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PLP
#
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
PLP O3P O OP -0.666 0.000 0.000 0.000
PLP P P P 0.000 -0.520 1.116 0.880
PLP O1P O OP -0.666 -0.819 2.331 0.031
PLP O2P O OP -0.666 0.526 1.470 1.915
PLP O4P O O2 0.000 -1.866 0.633 1.619
PLP C5A C CH2 0.000 -2.809 0.315 0.595
PLP H5A1 H H 0.000 -2.405 -0.480 -0.035
PLP H5A2 H H 0.000 -2.996 1.202 -0.014
PLP C5 C CR6 0.000 -4.098 -0.145 1.224
PLP C6 C CR16 0.000 -4.224 -0.206 2.596
PLP H6 H H 0.000 -3.388 0.081 3.221
PLP N1 N NRD6 0.000 -5.347 -0.607 3.160
PLP C4 C CR6 0.000 -5.186 -0.518 0.424
PLP C4A C C1 0.000 -5.099 -0.467 -1.045
PLP H4A H H 0.000 -4.189 -0.140 -1.519
PLP O4A O O 0.000 -6.052 -0.794 -1.719
PLP C3 C CR6 0.000 -6.362 -0.945 1.065
PLP O3 O OH1 0.000 -7.448 -1.317 0.342
PLP HO3 H H 0.000 -7.400 -2.264 0.156
PLP C2 C CR6 0.000 -6.397 -0.968 2.454
PLP C2A C CH3 0.000 -7.651 -1.417 3.159
PLP H2A3 H H 0.000 -8.164 -2.119 2.555
PLP H2A2 H H 0.000 -7.394 -1.868 4.083
PLP H2A1 H H 0.000 -8.275 -0.580 3.337
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
PLP O3P n/a P START
PLP P O3P O4P .
PLP O1P P . .
PLP O2P P . .
PLP O4P P C5A .
PLP C5A O4P C5 .
PLP H5A1 C5A . .
PLP H5A2 C5A . .
PLP C5 C5A C4 .
PLP C6 C5 N1 .
PLP H6 C6 . .
PLP N1 C6 . .
PLP C4 C5 C3 .
PLP C4A C4 O4A .
PLP H4A C4A . .
PLP O4A C4A . .
PLP C3 C4 C2 .
PLP O3 C3 HO3 .
PLP HO3 O3 . .
PLP C2 C3 C2A .
PLP C2A C2 H2A1 .
PLP H2A3 C2A . .
PLP H2A2 C2A . .
PLP H2A1 C2A . END
PLP N1 C2 . 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
PLP N1 C2 double 1.350 0.020
PLP N1 C6 single 1.337 0.020
PLP C2A C2 single 1.506 0.020
PLP C2 C3 single 1.487 0.020
PLP H2A1 C2A single 1.059 0.020
PLP H2A2 C2A single 1.059 0.020
PLP H2A3 C2A single 1.059 0.020
PLP O3 C3 single 1.362 0.020
PLP C3 C4 double 1.487 0.020
PLP HO3 O3 single 0.967 0.020
PLP C4A C4 single 1.480 0.020
PLP C4 C5 single 1.487 0.020
PLP O4A C4A double 1.220 0.020
PLP H4A C4A single 1.077 0.020
PLP C6 C5 double 1.390 0.020
PLP C5 C5A single 1.511 0.020
PLP H6 C6 single 1.083 0.020
PLP C5A O4P single 1.426 0.020
PLP H5A1 C5A single 1.092 0.020
PLP H5A2 C5A single 1.092 0.020
PLP O4P P single 1.610 0.020
PLP O1P P deloc 1.510 0.020
PLP O2P P deloc 1.510 0.020
PLP P O3P deloc 1.510 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
PLP O3P P O1P 119.900 3.000
PLP O3P P O2P 119.900 3.000
PLP O3P P O4P 108.200 3.000
PLP O1P P O2P 119.900 3.000
PLP O1P P O4P 108.200 3.000
PLP O2P P O4P 108.200 3.000
PLP P O4P C5A 120.500 3.000
PLP O4P C5A H5A1 109.470 3.000
PLP O4P C5A H5A2 109.470 3.000
PLP O4P C5A C5 109.470 3.000
PLP H5A1 C5A H5A2 107.900 3.000
PLP H5A1 C5A C5 109.470 3.000
PLP H5A2 C5A C5 109.470 3.000
PLP C5A C5 C6 120.000 3.000
PLP C5A C5 C4 120.000 3.000
PLP C6 C5 C4 120.000 3.000
PLP C5 C6 H6 120.000 3.000
PLP C5 C6 N1 120.000 3.000
PLP H6 C6 N1 120.000 3.000
PLP C6 N1 C2 120.000 3.000
PLP C5 C4 C4A 120.000 3.000
PLP C5 C4 C3 120.000 3.000
PLP C4A C4 C3 120.000 3.000
PLP C4 C4A H4A 120.000 3.000
PLP C4 C4A O4A 120.000 3.000
PLP H4A C4A O4A 123.000 3.000
PLP C4 C3 O3 120.000 3.000
PLP C4 C3 C2 120.000 3.000
PLP O3 C3 C2 120.000 3.000
PLP C3 O3 HO3 109.470 3.000
PLP C3 C2 C2A 120.000 3.000
PLP C3 C2 N1 120.000 3.000
PLP C2A C2 N1 120.000 3.000
PLP C2 C2A H2A3 109.470 3.000
PLP C2 C2A H2A2 109.470 3.000
PLP C2 C2A H2A1 109.470 3.000
PLP H2A3 C2A H2A2 109.470 3.000
PLP H2A3 C2A H2A1 109.470 3.000
PLP H2A2 C2A H2A1 109.470 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
PLP var_1 O3P P O4P C5A -60.006 20.000 1
PLP var_2 P O4P C5A C5 -179.982 20.000 1
PLP var_3 O4P C5A C5 C4 -179.962 20.000 2
PLP CONST_1 C5A C5 C6 N1 180.000 0.000 0
PLP CONST_2 C5 C6 N1 C2 0.000 0.000 0
PLP CONST_3 C6 N1 C2 C3 0.000 0.000 0
PLP CONST_4 C5A C5 C4 C3 180.000 0.000 0
PLP var_4 C5 C4 C4A O4A 179.997 20.000 1
PLP CONST_5 C5 C4 C3 C2 0.000 0.000 0
PLP var_5 C4 C3 O3 HO3 89.979 20.000 1
PLP CONST_6 C4 C3 C2 C2A 180.000 0.000 0
PLP var_6 C3 C2 C2A H2A1 -90.328 20.000 1
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
PLP plan-1 N1 0.020
PLP plan-1 C2 0.020
PLP plan-1 C6 0.020
PLP plan-1 C3 0.020
PLP plan-1 C4 0.020
PLP plan-1 C5 0.020
PLP plan-1 C2A 0.020
PLP plan-1 O3 0.020
PLP plan-1 C4A 0.020
PLP plan-1 C5A 0.020
PLP plan-1 H6 0.020
PLP plan-1 H4A 0.020
PLP plan-2 C4A 0.020
PLP plan-2 C4 0.020
PLP plan-2 O4A 0.020
PLP plan-2 H4A 0.020
# ------------------------------------------------------
|
