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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
PLS PLS '[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYME' non-polymer 36 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PLS
#
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
PLS O3P O OP -0.666 0.000 0.000 0.000
PLS P P P 0.000 -0.021 -0.962 -1.168
PLS O1P O OP -0.666 -0.346 -2.353 -0.669
PLS O2P O OP -0.666 1.335 -0.972 -1.839
PLS O4P O O2 0.000 -1.141 -0.497 -2.226
PLS C5A C CH2 0.000 -2.392 -0.507 -1.537
PLS H5A1 H H 0.000 -2.346 0.182 -0.692
PLS H5A2 H H 0.000 -2.598 -1.516 -1.173
PLS C5 C CR6 0.000 -3.488 -0.079 -2.478
PLS C6 C CR16 0.000 -3.197 0.250 -3.788
PLS H6 H H 0.000 -2.173 0.197 -4.137
PLS N1 N NRD6 0.000 -4.147 0.625 -4.619
PLS C4 C CR6 0.000 -4.799 -0.010 -2.039
PLS C3 C CR6 0.000 -5.777 0.397 -2.941
PLS O3 O OH1 0.000 -7.078 0.480 -2.557
PLS HO3 H H 0.000 -7.257 1.366 -2.216
PLS C2 C CR6 0.000 -5.407 0.704 -4.242
PLS C2A C CH3 0.000 -6.456 1.141 -5.232
PLS H2A3 H H 0.000 -7.241 1.635 -4.721
PLS H2A2 H H 0.000 -6.023 1.802 -5.937
PLS H2A1 H H 0.000 -6.843 0.292 -5.735
PLS C4A C CH2 0.000 -5.159 -0.361 -0.618
PLS H4A1 H H 0.000 -4.462 -1.112 -0.242
PLS H4A2 H H 0.000 -6.174 -0.761 -0.588
PLS N N NH1 0.000 -5.080 0.844 0.218
PLS HN H H 0.000 -4.829 1.774 -0.086
PLS CA C CH1 0.000 -5.439 0.436 1.582
PLS HA H H 0.000 -5.147 -0.612 1.739
PLS C C C 0.000 -6.927 0.576 1.773
PLS OXT O OC -0.500 -7.560 1.451 1.140
PLS O O OC -0.500 -7.531 -0.183 2.563
PLS CB C CH2 0.000 -4.711 1.325 2.590
PLS HB1 H H 0.000 -5.001 2.366 2.433
PLS HB2 H H 0.000 -3.632 1.224 2.450
PLS OG O OH1 0.000 -5.060 0.927 3.918
PLS HOG H H 0.000 -4.599 1.489 4.554
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
PLS O3P n/a P START
PLS P O3P O4P .
PLS O1P P . .
PLS O2P P . .
PLS O4P P C5A .
PLS C5A O4P C5 .
PLS H5A1 C5A . .
PLS H5A2 C5A . .
PLS C5 C5A C4 .
PLS C6 C5 N1 .
PLS H6 C6 . .
PLS N1 C6 . .
PLS C4 C5 C4A .
PLS C3 C4 C2 .
PLS O3 C3 HO3 .
PLS HO3 O3 . .
PLS C2 C3 C2A .
PLS C2A C2 H2A1 .
PLS H2A3 C2A . .
PLS H2A2 C2A . .
PLS H2A1 C2A . .
PLS C4A C4 N .
PLS H4A1 C4A . .
PLS H4A2 C4A . .
PLS N C4A CA .
PLS HN N . .
PLS CA N CB .
PLS HA CA . .
PLS C CA O .
PLS OXT C . .
PLS O C . .
PLS CB CA OG .
PLS HB1 CB . .
PLS HB2 CB . .
PLS OG CB HOG .
PLS HOG OG . END
PLS 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
PLS CA N single 1.450 0.020
PLS N C4A single 1.450 0.020
PLS HN N single 1.010 0.020
PLS CB CA single 1.524 0.020
PLS C CA single 1.500 0.020
PLS HA CA single 1.099 0.020
PLS OG CB single 1.432 0.020
PLS HB1 CB single 1.092 0.020
PLS HB2 CB single 1.092 0.020
PLS HOG OG single 0.967 0.020
PLS O C deloc 1.250 0.020
PLS OXT C deloc 1.250 0.020
PLS N1 C2 double 1.350 0.020
PLS N1 C6 single 1.337 0.020
PLS C2A C2 single 1.506 0.020
PLS C2 C3 single 1.487 0.020
PLS H2A1 C2A single 1.059 0.020
PLS H2A2 C2A single 1.059 0.020
PLS H2A3 C2A single 1.059 0.020
PLS O3 C3 single 1.362 0.020
PLS C3 C4 double 1.487 0.020
PLS HO3 O3 single 0.967 0.020
PLS C4A C4 single 1.511 0.020
PLS C4 C5 single 1.487 0.020
PLS H4A1 C4A single 1.092 0.020
PLS H4A2 C4A single 1.092 0.020
PLS C6 C5 double 1.390 0.020
PLS C5 C5A single 1.511 0.020
PLS H6 C6 single 1.083 0.020
PLS C5A O4P single 1.426 0.020
PLS H5A1 C5A single 1.092 0.020
PLS H5A2 C5A single 1.092 0.020
PLS O4P P single 1.610 0.020
PLS O1P P deloc 1.510 0.020
PLS O2P P deloc 1.510 0.020
PLS 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
PLS O3P P O1P 119.900 3.000
PLS O3P P O2P 119.900 3.000
PLS O3P P O4P 108.200 3.000
PLS O1P P O2P 119.900 3.000
PLS O1P P O4P 108.200 3.000
PLS O2P P O4P 108.200 3.000
PLS P O4P C5A 120.500 3.000
PLS O4P C5A H5A1 109.470 3.000
PLS O4P C5A H5A2 109.470 3.000
PLS O4P C5A C5 109.470 3.000
PLS H5A1 C5A H5A2 107.900 3.000
PLS H5A1 C5A C5 109.470 3.000
PLS H5A2 C5A C5 109.470 3.000
PLS C5A C5 C6 120.000 3.000
PLS C5A C5 C4 120.000 3.000
PLS C6 C5 C4 120.000 3.000
PLS C5 C6 H6 120.000 3.000
PLS C5 C6 N1 120.000 3.000
PLS H6 C6 N1 120.000 3.000
PLS C6 N1 C2 120.000 3.000
PLS C5 C4 C3 120.000 3.000
PLS C5 C4 C4A 120.000 3.000
PLS C3 C4 C4A 120.000 3.000
PLS C4 C3 O3 120.000 3.000
PLS C4 C3 C2 120.000 3.000
PLS O3 C3 C2 120.000 3.000
PLS C3 O3 HO3 109.470 3.000
PLS C3 C2 C2A 120.000 3.000
PLS C3 C2 N1 120.000 3.000
PLS C2A C2 N1 120.000 3.000
PLS C2 C2A H2A3 109.470 3.000
PLS C2 C2A H2A2 109.470 3.000
PLS C2 C2A H2A1 109.470 3.000
PLS H2A3 C2A H2A2 109.470 3.000
PLS H2A3 C2A H2A1 109.470 3.000
PLS H2A2 C2A H2A1 109.470 3.000
PLS C4 C4A H4A1 109.470 3.000
PLS C4 C4A H4A2 109.470 3.000
PLS C4 C4A N 109.500 3.000
PLS H4A1 C4A H4A2 107.900 3.000
PLS H4A1 C4A N 109.470 3.000
PLS H4A2 C4A N 109.470 3.000
PLS C4A N HN 118.500 3.000
PLS C4A N CA 120.000 3.000
PLS HN N CA 118.500 3.000
PLS N CA HA 108.550 3.000
PLS N CA C 111.600 3.000
PLS N CA CB 110.000 3.000
PLS HA CA C 108.810 3.000
PLS HA CA CB 108.340 3.000
PLS C CA CB 109.470 3.000
PLS CA C OXT 118.500 3.000
PLS CA C O 118.500 3.000
PLS OXT C O 123.000 3.000
PLS CA CB HB1 109.470 3.000
PLS CA CB HB2 109.470 3.000
PLS CA CB OG 109.470 3.000
PLS HB1 CB HB2 107.900 3.000
PLS HB1 CB OG 109.470 3.000
PLS HB2 CB OG 109.470 3.000
PLS CB OG HOG 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
PLS var_1 O3P P O4P C5A -59.883 20.000 1
PLS var_2 P O4P C5A C5 179.957 20.000 1
PLS var_3 O4P C5A C5 C4 179.962 20.000 2
PLS CONST_1 C5A C5 C6 N1 180.000 0.000 0
PLS CONST_2 C5 C6 N1 C2 0.000 0.000 0
PLS CONST_3 C6 N1 C2 C3 0.000 0.000 0
PLS CONST_4 C5A C5 C4 C4A 0.000 0.000 0
PLS CONST_5 C5 C4 C3 C2 0.000 0.000 0
PLS var_4 C4 C3 O3 HO3 89.986 20.000 1
PLS CONST_6 C4 C3 C2 C2A 180.000 0.000 0
PLS var_5 C3 C2 C2A H2A1 -90.358 20.000 1
PLS var_6 C5 C4 C4A N 90.015 20.000 2
PLS var_7 C4 C4A N CA -179.960 20.000 3
PLS var_8 C4A N CA CB 149.983 20.000 3
PLS var_9 N CA C O 149.964 20.000 3
PLS var_10 N CA CB OG -179.979 20.000 3
PLS var_11 CA CB OG HOG 179.999 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
PLS 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
PLS plan-1 N 0.020
PLS plan-1 CA 0.020
PLS plan-1 C4A 0.020
PLS plan-1 HN 0.020
PLS plan-2 C 0.020
PLS plan-2 CA 0.020
PLS plan-2 O 0.020
PLS plan-2 OXT 0.020
PLS plan-3 N1 0.020
PLS plan-3 C2 0.020
PLS plan-3 C6 0.020
PLS plan-3 C3 0.020
PLS plan-3 C4 0.020
PLS plan-3 C5 0.020
PLS plan-3 C2A 0.020
PLS plan-3 O3 0.020
PLS plan-3 C4A 0.020
PLS plan-3 C5A 0.020
PLS plan-3 H6 0.020
# ------------------------------------------------------
|
