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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
TH5 TH5 'O-acetyl-L-threonine ' non-polymer 21 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TH5
#
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
TH5 OXT O OC -0.500 0.000 0.000 0.000
TH5 C C C 0.000 -1.042 0.217 -0.658
TH5 O O OC -0.500 -1.059 1.123 -1.521
TH5 CA C CH1 0.000 -2.274 -0.614 -0.413
TH5 HA H H 0.000 -2.761 -0.840 -1.373
TH5 N N NH2 0.000 -1.895 -1.868 0.251
TH5 HN2 H H 0.000 -2.094 -2.760 -0.187
TH5 HN1 H H 0.000 -1.433 -1.850 1.153
TH5 CB C CH1 0.000 -3.244 0.163 0.480
TH5 HB H H 0.000 -3.610 1.037 -0.078
TH5 CG2 C CH3 0.000 -4.438 -0.727 0.831
TH5 HG23 H H 0.000 -5.111 -0.190 1.448
TH5 HG22 H H 0.000 -4.934 -1.020 -0.058
TH5 HG21 H H 0.000 -4.099 -1.588 1.346
TH5 OG1 O O2 -0.500 -2.592 0.641 1.738
TH5 CAH C C 0.000 -2.978 1.700 2.282
TH5 OAD O O -0.500 -3.910 2.360 1.772
TH5 CAA C CH3 0.000 -2.319 2.179 3.550
TH5 HAA3 H H 0.000 -2.434 1.448 4.308
TH5 HAA2 H H 0.000 -1.288 2.344 3.373
TH5 HAA1 H H 0.000 -2.772 3.085 3.864
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
TH5 OXT n/a C START
TH5 C OXT CA .
TH5 O C . .
TH5 CA C CB .
TH5 HA CA . .
TH5 N CA HN1 .
TH5 HN2 N . .
TH5 HN1 N . .
TH5 CB CA OG1 .
TH5 HB CB . .
TH5 CG2 CB HG21 .
TH5 HG23 CG2 . .
TH5 HG22 CG2 . .
TH5 HG21 CG2 . .
TH5 OG1 CB CAH .
TH5 CAH OG1 CAA .
TH5 OAD CAH . .
TH5 CAA CAH HAA1 .
TH5 HAA3 CAA . .
TH5 HAA2 CAA . .
TH5 HAA1 CAA . 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
TH5 CAA CAH single 1.500 0.020
TH5 OAD CAH deloc 1.220 0.020
TH5 CAH OG1 deloc 1.454 0.020
TH5 OG1 CB single 1.426 0.020
TH5 CG2 CB single 1.524 0.020
TH5 CB CA single 1.524 0.020
TH5 CA C single 1.500 0.020
TH5 N CA single 1.450 0.020
TH5 O C deloc 1.250 0.020
TH5 C OXT deloc 1.250 0.020
TH5 HAA1 CAA single 1.059 0.020
TH5 HAA2 CAA single 1.059 0.020
TH5 HAA3 CAA single 1.059 0.020
TH5 HB CB single 1.099 0.020
TH5 HG21 CG2 single 1.059 0.020
TH5 HG22 CG2 single 1.059 0.020
TH5 HG23 CG2 single 1.059 0.020
TH5 HA CA single 1.099 0.020
TH5 HN1 N single 1.010 0.020
TH5 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
TH5 OXT C O 123.000 3.000
TH5 OXT C CA 118.500 3.000
TH5 O C CA 118.500 3.000
TH5 C CA HA 108.810 3.000
TH5 C CA N 109.470 3.000
TH5 C CA CB 109.470 3.000
TH5 HA CA N 109.470 3.000
TH5 HA CA CB 108.340 3.000
TH5 N CA CB 109.470 3.000
TH5 CA N HN2 120.000 3.000
TH5 CA N HN1 120.000 3.000
TH5 HN2 N HN1 120.000 3.000
TH5 CA CB HB 108.340 3.000
TH5 CA CB CG2 111.000 3.000
TH5 CA CB OG1 109.470 3.000
TH5 HB CB CG2 108.340 3.000
TH5 HB CB OG1 109.470 3.000
TH5 CG2 CB OG1 109.470 3.000
TH5 CB CG2 HG23 109.470 3.000
TH5 CB CG2 HG22 109.470 3.000
TH5 CB CG2 HG21 109.470 3.000
TH5 HG23 CG2 HG22 109.470 3.000
TH5 HG23 CG2 HG21 109.470 3.000
TH5 HG22 CG2 HG21 109.470 3.000
TH5 CB OG1 CAH 111.800 3.000
TH5 OG1 CAH OAD 119.000 3.000
TH5 OG1 CAH CAA 120.000 3.000
TH5 OAD CAH CAA 123.000 3.000
TH5 CAH CAA HAA3 109.470 3.000
TH5 CAH CAA HAA2 109.470 3.000
TH5 CAH CAA HAA1 109.470 3.000
TH5 HAA3 CAA HAA2 109.470 3.000
TH5 HAA3 CAA HAA1 109.470 3.000
TH5 HAA2 CAA HAA1 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
TH5 var_1 OXT C CA CB 99.993 20.000 3
TH5 var_2 C CA N HN1 59.988 20.000 1
TH5 var_3 C CA CB OG1 -53.317 20.000 3
TH5 var_4 CA CB CG2 HG21 60.070 20.000 3
TH5 var_5 CA CB OG1 CAH 149.383 20.000 1
TH5 var_6 CB OG1 CAH CAA -179.993 20.000 1
TH5 var_7 OG1 CAH CAA HAA1 180.000 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
TH5 chir_01 CB OG1 CG2 CA positiv
TH5 chir_02 CA CB C N 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
TH5 plan-1 CAH 0.020
TH5 plan-1 CAA 0.020
TH5 plan-1 OAD 0.020
TH5 plan-1 OG1 0.020
TH5 plan-2 C 0.020
TH5 plan-2 CA 0.020
TH5 plan-2 O 0.020
TH5 plan-2 OXT 0.020
TH5 plan-3 N 0.020
TH5 plan-3 CA 0.020
TH5 plan-3 HN1 0.020
TH5 plan-3 HN2 0.020
# ------------------------------------------------------
|
