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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
THO THO 'REDUCED THREONINE ' non-polymer 18 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_THO
#
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
THO O O OH1 0.000 0.000 0.000 0.000
THO HO H H 0.000 0.891 -0.114 0.356
THO C C CH2 0.000 -0.927 0.149 1.077
THO HC1 H H 0.000 -0.655 1.024 1.671
THO HC2 H H 0.000 -0.895 -0.742 1.708
THO CA C CH1 0.000 -2.338 0.329 0.516
THO HA H H 0.000 -2.368 1.226 -0.118
THO N N NH2 0.000 -2.701 -0.848 -0.283
THO H2 H H 0.000 -2.017 -1.572 -0.466
THO H H H 0.000 -3.639 -0.944 -0.656
THO CB C CH1 0.000 -3.329 0.489 1.669
THO HB H H 0.000 -3.057 1.371 2.267
THO OG1 O OH1 0.000 -3.290 -0.676 2.495
THO HG1 H H 0.000 -3.530 -1.450 1.969
THO CG2 C CH3 0.000 -4.741 0.669 1.108
THO HG23 H H 0.000 -4.771 1.533 0.495
THO HG22 H H 0.000 -5.004 -0.180 0.532
THO HG21 H H 0.000 -5.428 0.780 1.906
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
THO O n/a C START
THO HO O . .
THO C O CA .
THO HC1 C . .
THO HC2 C . .
THO CA C CB .
THO HA CA . .
THO N CA H .
THO H2 N . .
THO H N . .
THO CB CA CG2 .
THO HB CB . .
THO OG1 CB HG1 .
THO HG1 OG1 . .
THO CG2 CB HG21 .
THO HG23 CG2 . .
THO HG22 CG2 . .
THO HG21 CG2 . END
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
THO N CA single 1.450 0.020
THO H N single 1.010 0.020
THO H2 N single 1.010 0.020
THO CB CA single 1.524 0.020
THO CA C single 1.524 0.020
THO HA CA single 1.099 0.020
THO CG2 CB single 1.524 0.020
THO OG1 CB single 1.432 0.020
THO HB CB single 1.099 0.020
THO HG21 CG2 single 1.059 0.020
THO HG22 CG2 single 1.059 0.020
THO HG23 CG2 single 1.059 0.020
THO HG1 OG1 single 0.967 0.020
THO C O single 1.432 0.020
THO HC1 C single 1.092 0.020
THO HC2 C single 1.092 0.020
THO HO O single 0.967 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
THO HO O C 109.470 3.000
THO O C HC1 109.470 3.000
THO O C HC2 109.470 3.000
THO O C CA 109.470 3.000
THO HC1 C HC2 107.900 3.000
THO HC1 C CA 109.470 3.000
THO HC2 C CA 109.470 3.000
THO C CA HA 108.340 3.000
THO C CA N 109.470 3.000
THO C CA CB 111.000 3.000
THO HA CA N 109.470 3.000
THO HA CA CB 108.340 3.000
THO N CA CB 109.470 3.000
THO CA N H2 120.000 3.000
THO CA N H 120.000 3.000
THO H2 N H 120.000 3.000
THO CA CB HB 108.340 3.000
THO CA CB OG1 109.470 3.000
THO CA CB CG2 111.000 3.000
THO HB CB OG1 109.470 3.000
THO HB CB CG2 108.340 3.000
THO OG1 CB CG2 109.470 3.000
THO CB OG1 HG1 109.470 3.000
THO CB CG2 HG23 109.470 3.000
THO CB CG2 HG22 109.470 3.000
THO CB CG2 HG21 109.470 3.000
THO HG23 CG2 HG22 109.470 3.000
THO HG23 CG2 HG21 109.470 3.000
THO HG22 CG2 HG21 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
THO var_1 HO O C CA -179.986 20.000 1
THO var_2 O C CA CB -179.952 20.000 3
THO var_3 C CA N H 173.870 20.000 1
THO var_4 C CA CB CG2 -180.000 20.000 3
THO var_5 CA CB OG1 HG1 -59.998 20.000 1
THO var_6 CA CB CG2 HG21 179.970 20.000 3
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
THO chir_01 CA N CB C negativ
THO 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
THO plan-1 N 0.020
THO plan-1 CA 0.000
THO plan-1 H 0.000
THO plan-1 H2 0.000
# ------------------------------------------------------
|
