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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
TPO TPO 'PHOSPHOTHREONINE ' peptide 19 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TPO
#
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
TPO N N NH2 0.000 0.000 0.000 0.000
TPO HN1 H H 0.000 0.083 -0.754 0.672
TPO HN2 H H 0.000 0.703 0.102 -0.723
TPO CA C CH1 0.000 -1.129 0.936 0.073
TPO HA H H 0.000 -0.755 1.943 0.307
TPO CB C CH1 0.000 -1.856 0.963 -1.273
TPO HB H H 0.000 -2.700 1.665 -1.219
TPO CG2 C CH3 0.000 -0.888 1.415 -2.368
TPO HG23 H H 0.000 -1.391 1.433 -3.300
TPO HG22 H H 0.000 -0.527 2.386 -2.143
TPO HG21 H H 0.000 -0.073 0.740 -2.420
TPO OG1 O O2 0.000 -2.342 -0.344 -1.577
TPO P P P 0.000 -3.942 -0.226 -1.712
TPO O1P O OP -0.666 -4.285 0.745 -2.820
TPO O2P O OP -0.666 -4.522 -1.585 -2.037
TPO O3P O OP -0.666 -4.522 0.272 -0.407
TPO C C C 0.000 -2.082 0.492 1.150
TPO O O OC -0.500 -2.195 -0.724 1.424
TPO OXT O OC -0.500 -2.762 1.338 1.772
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
TPO N n/a CA START
TPO HN1 N . .
TPO HN2 N . .
TPO CA N C .
TPO HA CA . .
TPO CB CA OG1 .
TPO HB CB . .
TPO CG2 CB HG21 .
TPO HG23 CG2 . .
TPO HG22 CG2 . .
TPO HG21 CG2 . .
TPO OG1 CB P .
TPO P OG1 O3P .
TPO O1P P . .
TPO O2P P . .
TPO O3P P . .
TPO C CA . END
TPO O C . .
TPO OXT C . .
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
TPO CA N single 1.450 0.020
TPO CB CA single 1.524 0.020
TPO C CA single 1.500 0.020
TPO HA CA single 1.099 0.020
TPO CG2 CB single 1.524 0.020
TPO OG1 CB single 1.426 0.020
TPO HB CB single 1.099 0.020
TPO HG21 CG2 single 1.059 0.020
TPO HG22 CG2 single 1.059 0.020
TPO HG23 CG2 single 1.059 0.020
TPO P OG1 single 1.610 0.020
TPO O1P P deloc 1.510 0.020
TPO O2P P deloc 1.510 0.020
TPO O3P P deloc 1.510 0.020
TPO O C deloc 1.250 0.020
TPO OXT C deloc 1.250 0.020
TPO HN1 N single 1.010 0.020
TPO 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
TPO HN1 N HN2 120.000 3.000
TPO HN1 N CA 120.000 3.000
TPO HN2 N CA 120.000 3.000
TPO N CA HA 109.470 3.000
TPO N CA CB 109.470 3.000
TPO N CA C 109.470 3.000
TPO HA CA CB 108.340 3.000
TPO HA CA C 108.810 3.000
TPO CB CA C 109.470 3.000
TPO CA CB HB 108.340 3.000
TPO CA CB CG2 111.000 3.000
TPO CA CB OG1 109.470 3.000
TPO HB CB CG2 108.340 3.000
TPO HB CB OG1 109.470 3.000
TPO CG2 CB OG1 109.470 3.000
TPO CB CG2 HG23 109.470 3.000
TPO CB CG2 HG22 109.470 3.000
TPO CB CG2 HG21 109.470 3.000
TPO HG23 CG2 HG22 109.470 3.000
TPO HG23 CG2 HG21 109.470 3.000
TPO HG22 CG2 HG21 109.470 3.000
TPO CB OG1 P 120.500 3.000
TPO OG1 P O1P 108.200 3.000
TPO OG1 P O2P 108.200 3.000
TPO OG1 P O3P 108.200 3.000
TPO O1P P O2P 119.900 3.000
TPO O1P P O3P 119.900 3.000
TPO O2P P O3P 119.900 3.000
TPO CA C O 118.500 3.000
TPO CA C OXT 118.500 3.000
TPO 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
TPO var_1 HN2 N CA C 175.000 20.000 1
TPO var_2 N CA CB OG1 60.078 20.000 3
TPO var_3 CA CB CG2 HG21 59.953 20.000 3
TPO var_4 CA CB OG1 P 119.968 20.000 1
TPO var_5 CB OG1 P O3P -60.023 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
TPO chir_01 CA N CB C negativ
TPO chir_02 CB CA CG2 OG1 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
TPO plan-1 N 0.020
TPO plan-1 CA 0.020
TPO plan-1 HN1 0.020
TPO plan-1 HN2 0.020
TPO plan-2 C 0.020
TPO plan-2 CA 0.020
TPO plan-2 O 0.020
TPO plan-2 OXT 0.020
# ------------------------------------------------------
|
