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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
PTH PTH 'CE1-METHYLENE-HYDROXY-PHOSPHOTYROSIN' peptide 30 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PTH
#
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
PTH N N NH2 0.000 0.000 0.000 0.000
PTH HN1 H H 0.000 1.009 0.030 -0.087
PTH HN2 H H 0.000 -0.572 0.057 -0.835
PTH CA C CH1 0.000 -0.628 -0.126 1.322
PTH HA H H 0.000 -1.202 0.785 1.544
PTH CB C CH2 0.000 -1.565 -1.334 1.328
PTH HB2 H H 0.000 -2.030 -1.428 2.312
PTH HB3 H H 0.000 -0.994 -2.238 1.108
PTH CG C CR6 0.000 -2.633 -1.145 0.282
PTH CD2 C CR16 0.000 -2.427 -1.604 -1.006
PTH HD2 H H 0.000 -1.497 -2.098 -1.262
PTH CE2 C CR16 0.000 -3.403 -1.433 -1.967
PTH HE2 H H 0.000 -3.240 -1.793 -2.975
PTH CZ C CR6 0.000 -4.593 -0.800 -1.639
PTH CE1 C CR6 0.000 -4.799 -0.341 -0.347
PTH CF C CH2 0.000 -6.090 0.346 0.012
PTH HF1 H H 0.000 -6.926 -0.335 -0.163
PTH HF2 H H 0.000 -6.212 1.237 -0.607
PTH OF O OH1 0.000 -6.062 0.723 1.390
PTH HOF H H 0.000 -6.891 1.164 1.620
PTH CD1 C CR16 0.000 -3.820 -0.520 0.612
PTH HD1 H H 0.000 -3.984 -0.169 1.623
PTH OH O O2 0.000 -5.556 -0.630 -2.584
PTH P P P 0.000 -5.068 0.571 -3.535
PTH O1P O OP -0.666 -3.707 0.240 -4.108
PTH O2P O OP -0.666 -6.059 0.755 -4.664
PTH O3P O OP -0.666 -4.979 1.848 -2.729
PTH C C C 0.000 0.440 -0.314 2.369
PTH O O OC -0.500 1.513 -0.885 2.072
PTH OXT O OC -0.500 0.255 0.101 3.534
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
PTH N n/a CA START
PTH HN1 N . .
PTH HN2 N . .
PTH CA N C .
PTH HA CA . .
PTH CB CA CG .
PTH HB2 CB . .
PTH HB3 CB . .
PTH CG CB CD2 .
PTH CD2 CG CE2 .
PTH HD2 CD2 . .
PTH CE2 CD2 CZ .
PTH HE2 CE2 . .
PTH CZ CE2 OH .
PTH CE1 CZ CD1 .
PTH CF CE1 OF .
PTH HF1 CF . .
PTH HF2 CF . .
PTH OF CF HOF .
PTH HOF OF . .
PTH CD1 CE1 HD1 .
PTH HD1 CD1 . .
PTH OH CZ P .
PTH P OH O3P .
PTH O1P P . .
PTH O2P P . .
PTH O3P P . .
PTH C CA . END
PTH O C . .
PTH OXT C . .
PTH CG CD1 . 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
PTH CA N single 1.450 0.020
PTH C CA single 1.500 0.020
PTH CB CA single 1.524 0.020
PTH HA CA single 1.099 0.020
PTH O C deloc 1.250 0.020
PTH OXT C deloc 1.250 0.020
PTH CG CB single 1.511 0.020
PTH HB2 CB single 1.092 0.020
PTH HB3 CB single 1.092 0.020
PTH CG CD1 double 1.390 0.020
PTH CD2 CG single 1.390 0.020
PTH CD1 CE1 single 1.390 0.020
PTH HD1 CD1 single 1.083 0.020
PTH CE2 CD2 double 1.390 0.020
PTH HD2 CD2 single 1.083 0.020
PTH CE1 CZ double 1.487 0.020
PTH CF CE1 single 1.511 0.020
PTH CZ CE2 single 1.390 0.020
PTH HE2 CE2 single 1.083 0.020
PTH OH CZ single 1.370 0.020
PTH OF CF single 1.432 0.020
PTH HF1 CF single 1.092 0.020
PTH HF2 CF single 1.092 0.020
PTH P OH single 1.610 0.020
PTH O1P P deloc 1.510 0.020
PTH O2P P deloc 1.510 0.020
PTH O3P P deloc 1.510 0.020
PTH HOF OF single 0.967 0.020
PTH HN1 N single 1.010 0.020
PTH 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
PTH HN1 N HN2 120.000 3.000
PTH HN1 N CA 120.000 3.000
PTH HN2 N CA 120.000 3.000
PTH N CA HA 109.470 3.000
PTH N CA CB 109.470 3.000
PTH N CA C 109.470 3.000
PTH HA CA CB 108.340 3.000
PTH HA CA C 108.810 3.000
PTH CB CA C 109.470 3.000
PTH CA CB HB2 109.470 3.000
PTH CA CB HB3 109.470 3.000
PTH CA CB CG 109.470 3.000
PTH HB2 CB HB3 107.900 3.000
PTH HB2 CB CG 109.470 3.000
PTH HB3 CB CG 109.470 3.000
PTH CB CG CD2 120.000 3.000
PTH CB CG CD1 120.000 3.000
PTH CD2 CG CD1 120.000 3.000
PTH CG CD2 HD2 120.000 3.000
PTH CG CD2 CE2 120.000 3.000
PTH HD2 CD2 CE2 120.000 3.000
PTH CD2 CE2 HE2 120.000 3.000
PTH CD2 CE2 CZ 120.000 3.000
PTH HE2 CE2 CZ 120.000 3.000
PTH CE2 CZ CE1 120.000 3.000
PTH CE2 CZ OH 120.000 3.000
PTH CE1 CZ OH 120.000 3.000
PTH CZ CE1 CF 120.000 3.000
PTH CZ CE1 CD1 120.000 3.000
PTH CF CE1 CD1 120.000 3.000
PTH CE1 CF HF1 109.470 3.000
PTH CE1 CF HF2 109.470 3.000
PTH CE1 CF OF 109.500 3.000
PTH HF1 CF HF2 107.900 3.000
PTH HF1 CF OF 109.470 3.000
PTH HF2 CF OF 109.470 3.000
PTH CF OF HOF 109.470 3.000
PTH CE1 CD1 HD1 120.000 3.000
PTH CE1 CD1 CG 120.000 3.000
PTH HD1 CD1 CG 120.000 3.000
PTH CZ OH P 120.000 3.000
PTH OH P O1P 108.200 3.000
PTH OH P O2P 108.200 3.000
PTH OH P O3P 108.200 3.000
PTH O1P P O2P 119.900 3.000
PTH O1P P O3P 119.900 3.000
PTH O2P P O3P 119.900 3.000
PTH CA C O 118.500 3.000
PTH CA C OXT 118.500 3.000
PTH 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
PTH var_1 HN2 N CA C 175.000 20.000 1
PTH var_2 N CA CB CG -60.048 20.000 3
PTH var_3 CA CB CG CD2 90.046 20.000 2
PTH CONST_1 CB CG CD1 CE1 180.000 0.000 0
PTH CONST_2 CB CG CD2 CE2 180.000 0.000 0
PTH CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
PTH CONST_4 CD2 CE2 CZ OH 180.000 0.000 0
PTH CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
PTH var_4 CZ CE1 CF OF -179.989 20.000 2
PTH var_5 CE1 CF OF HOF -179.945 20.000 1
PTH CONST_6 CZ CE1 CD1 CG 0.000 0.000 0
PTH var_6 CE2 CZ OH P -75.754 20.000 1
PTH var_7 CZ OH P O3P -63.498 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
PTH chir_01 CA N C CB positiv
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
PTH plan-1 N 0.020
PTH plan-1 CA 0.020
PTH plan-1 HN1 0.020
PTH plan-1 HN2 0.020
PTH plan-2 C 0.020
PTH plan-2 CA 0.020
PTH plan-2 O 0.020
PTH plan-2 OXT 0.020
PTH plan-3 CG 0.020
PTH plan-3 CB 0.020
PTH plan-3 CD1 0.020
PTH plan-3 CD2 0.020
PTH plan-3 CE1 0.020
PTH plan-3 CE2 0.020
PTH plan-3 CZ 0.020
PTH plan-3 HD1 0.020
PTH plan-3 HD2 0.020
PTH plan-3 CF 0.020
PTH plan-3 HE2 0.020
PTH plan-3 OH 0.020
# ------------------------------------------------------
|
