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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
PSH PSH '1-thiophosphono-L-histidine ' peptide 24 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PSH
#
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
PSH N N NH2 0.000 0.000 0.000 0.000
PSH HN1 H H 0.000 0.937 0.124 -0.364
PSH HN2 H H 0.000 -0.453 0.770 0.479
PSH CA C CH1 0.000 -0.696 -1.284 -0.164
PSH HA H H 0.000 -0.860 -1.740 0.822
PSH CB C CH2 0.000 -2.044 -1.049 -0.849
PSH HB1 H H 0.000 -2.520 -2.011 -1.052
PSH HB2 H H 0.000 -1.887 -0.517 -1.789
PSH CG C CR5 0.000 -2.930 -0.229 0.053
PSH ND1 N NRD5 0.000 -3.256 -0.526 1.320
PSH CE1 C CR15 0.000 -4.038 0.406 1.793
PSH HE1 H H 0.000 -4.457 0.432 2.791
PSH NE2 N NR5 0.000 -4.237 1.333 0.830
PSH CD2 C CR15 0.000 -3.535 0.928 -0.273
PSH HD2 H H 0.000 -3.478 1.441 -1.225
PSH P P P 0.000 -5.151 2.688 0.960
PSH O2 O O 0.000 -5.142 3.159 2.363
PSH O1 O OH1 0.000 -4.548 3.836 0.006
PSH HO1 H H 0.000 -4.973 4.703 -0.035
PSH S S SH1 0.000 -7.142 2.256 0.373
PSH HS H H 0.000 -7.160 1.832 -0.891
PSH C C C 0.000 0.145 -2.205 -1.010
PSH O O OC -0.500 1.039 -1.736 -1.749
PSH OXT O OC -0.500 -0.053 -3.440 -0.974
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
PSH N n/a CA START
PSH HN1 N . .
PSH HN2 N . .
PSH CA N C .
PSH HA CA . .
PSH CB CA CG .
PSH HB1 CB . .
PSH HB2 CB . .
PSH CG CB ND1 .
PSH ND1 CG CE1 .
PSH CE1 ND1 NE2 .
PSH HE1 CE1 . .
PSH NE2 CE1 P .
PSH CD2 NE2 HD2 .
PSH HD2 CD2 . .
PSH P NE2 S .
PSH O2 P . .
PSH O1 P HO1 .
PSH HO1 O1 . .
PSH S P HS .
PSH HS S . .
PSH C CA . END
PSH O C . .
PSH OXT C . .
PSH CG CD2 . 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
PSH O2 P double 1.480 0.020
PSH O1 P single 1.610 0.020
PSH OXT C deloc 1.250 0.020
PSH S P single 2.075 0.020
PSH P NE2 single 1.750 0.020
PSH O C deloc 1.250 0.020
PSH CD2 NE2 single 1.337 0.020
PSH CG CD2 double 1.387 0.020
PSH C CA single 1.500 0.020
PSH NE2 CE1 single 1.337 0.020
PSH CG CB single 1.510 0.020
PSH ND1 CG single 1.350 0.020
PSH CE1 ND1 double 1.350 0.020
PSH CB CA single 1.524 0.020
PSH CA N single 1.450 0.020
PSH HA CA single 1.099 0.020
PSH HB1 CB single 1.092 0.020
PSH HB2 CB single 1.092 0.020
PSH HD2 CD2 single 1.083 0.020
PSH HE1 CE1 single 1.083 0.020
PSH HS S single 1.330 0.020
PSH HO1 O1 single 0.967 0.020
PSH HN1 N single 1.010 0.020
PSH HN2 N 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
PSH HN1 N HN2 120.000 3.000
PSH HN1 N CA 120.000 3.000
PSH HN2 N CA 120.000 3.000
PSH N CA HA 109.470 3.000
PSH N CA CB 109.470 3.000
PSH N CA C 109.470 3.000
PSH HA CA CB 108.340 3.000
PSH HA CA C 108.810 3.000
PSH CB CA C 109.470 3.000
PSH CA CB HB1 109.470 3.000
PSH CA CB HB2 109.470 3.000
PSH CA CB CG 109.470 3.000
PSH HB1 CB HB2 107.900 3.000
PSH HB1 CB CG 109.470 3.000
PSH HB2 CB CG 109.470 3.000
PSH CB CG ND1 126.000 3.000
PSH CB CG CD2 126.000 3.000
PSH ND1 CG CD2 108.000 3.000
PSH CG ND1 CE1 108.000 3.000
PSH ND1 CE1 HE1 126.000 3.000
PSH ND1 CE1 NE2 108.000 3.000
PSH HE1 CE1 NE2 126.000 3.000
PSH CE1 NE2 CD2 108.000 3.000
PSH CE1 NE2 P 108.000 3.000
PSH CD2 NE2 P 108.000 3.000
PSH NE2 CD2 HD2 126.000 3.000
PSH NE2 CD2 CG 108.000 3.000
PSH HD2 CD2 CG 126.000 3.000
PSH NE2 P O2 109.500 3.000
PSH NE2 P O1 109.500 3.000
PSH NE2 P S 109.500 3.000
PSH O2 P O1 109.500 3.000
PSH O2 P S 109.500 3.000
PSH O1 P S 109.500 3.000
PSH P O1 HO1 120.000 3.000
PSH P S HS 109.500 3.000
PSH CA C O 118.500 3.000
PSH CA C OXT 118.500 3.000
PSH 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
PSH var_1 HN2 N CA C 175.000 20.000 1
PSH var_2 N CA CB CG -64.995 20.000 3
PSH var_3 CA CB CG ND1 -54.970 20.000 2
PSH CONST_1 CB CG CD2 NE2 180.000 0.000 0
PSH CONST_2 CB CG ND1 CE1 180.000 0.000 0
PSH CONST_3 CG ND1 CE1 NE2 0.000 0.000 0
PSH CONST_4 ND1 CE1 NE2 P 180.000 0.000 0
PSH CONST_5 CE1 NE2 CD2 CG 0.000 0.000 0
PSH var_4 CE1 NE2 P S -89.841 20.000 1
PSH var_5 NE2 P O1 HO1 179.971 20.000 1
PSH var_6 NE2 P S HS -59.996 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
PSH 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
PSH plan-1 N 0.020
PSH plan-1 CA 0.020
PSH plan-1 HN1 0.020
PSH plan-1 HN2 0.020
PSH plan-2 CG 0.020
PSH plan-2 CB 0.020
PSH plan-2 CD2 0.020
PSH plan-2 ND1 0.020
PSH plan-2 CE1 0.020
PSH plan-2 NE2 0.020
PSH plan-2 HD2 0.020
PSH plan-2 HE1 0.020
PSH plan-2 P 0.020
PSH plan-3 C 0.020
PSH plan-3 CA 0.020
PSH plan-3 O 0.020
PSH plan-3 OXT 0.020
# ------------------------------------------------------
|
