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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
OTH OTH 'N,O-dimethyl-L-threonine ' non-polymer 22 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OTH
#
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
OTH OXT O OC -0.500 0.000 0.000 0.000
OTH C C C 0.000 -0.945 0.350 -0.741
OTH O O OC -0.500 -0.974 -0.022 -1.935
OTH CA C CH1 0.000 -2.049 1.219 -0.196
OTH HA H H 0.000 -1.625 1.953 0.504
OTH N N NH1 0.000 -2.710 1.923 -1.302
OTH H2 H H 0.000 -3.560 1.613 -1.751
OTH C24 C CH3 0.000 -1.971 3.138 -1.670
OTH H24B H H 0.000 -1.016 2.875 -2.049
OTH H24A H H 0.000 -2.507 3.672 -2.414
OTH H24 H H 0.000 -1.849 3.756 -0.816
OTH CB C CH1 0.000 -3.070 0.347 0.537
OTH HB H H 0.000 -2.577 -0.173 1.371
OTH CG2 C CH3 0.000 -4.197 1.229 1.081
OTH HG3 H H 0.000 -4.905 0.626 1.589
OTH HG2 H H 0.000 -3.796 1.942 1.754
OTH HG1 H H 0.000 -4.673 1.731 0.279
OTH OG1 O O2 0.000 -3.613 -0.614 -0.370
OTH C22 C CH3 0.000 -4.010 -1.839 0.249
OTH H22B H H 0.000 -4.753 -1.642 0.978
OTH H22A H H 0.000 -4.399 -2.496 -0.484
OTH H22 H H 0.000 -3.171 -2.287 0.715
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
OTH OXT n/a C START
OTH C OXT CA .
OTH O C . .
OTH CA C CB .
OTH HA CA . .
OTH N CA C24 .
OTH H2 N . .
OTH C24 N H24 .
OTH H24B C24 . .
OTH H24A C24 . .
OTH H24 C24 . .
OTH CB CA OG1 .
OTH HB CB . .
OTH CG2 CB HG1 .
OTH HG3 CG2 . .
OTH HG2 CG2 . .
OTH HG1 CG2 . .
OTH OG1 CB C22 .
OTH C22 OG1 H22 .
OTH H22B C22 . .
OTH H22A C22 . .
OTH H22 C22 . 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
OTH N CA single 1.450 0.020
OTH C24 N single 1.450 0.020
OTH H2 N single 1.010 0.020
OTH CA C single 1.500 0.020
OTH O C deloc 1.250 0.020
OTH C OXT deloc 1.250 0.020
OTH CB CA single 1.524 0.020
OTH HA CA single 1.099 0.020
OTH OG1 CB single 1.426 0.020
OTH C22 OG1 single 1.426 0.020
OTH CG2 CB single 1.524 0.020
OTH HB CB single 1.099 0.020
OTH H22 C22 single 1.059 0.020
OTH H22A C22 single 1.059 0.020
OTH H22B C22 single 1.059 0.020
OTH HG1 CG2 single 1.059 0.020
OTH HG2 CG2 single 1.059 0.020
OTH HG3 CG2 single 1.059 0.020
OTH H24 C24 single 1.059 0.020
OTH H24A C24 single 1.059 0.020
OTH H24B C24 single 1.059 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
OTH OXT C O 123.000 3.000
OTH OXT C CA 118.500 3.000
OTH O C CA 118.500 3.000
OTH C CA HA 108.810 3.000
OTH C CA N 111.600 3.000
OTH C CA CB 109.470 3.000
OTH HA CA N 108.550 3.000
OTH HA CA CB 108.340 3.000
OTH N CA CB 110.000 3.000
OTH CA N H2 118.500 3.000
OTH CA N C24 120.000 3.000
OTH H2 N C24 118.500 3.000
OTH N C24 H24B 109.470 3.000
OTH N C24 H24A 109.470 3.000
OTH N C24 H24 109.470 3.000
OTH H24B C24 H24A 109.470 3.000
OTH H24B C24 H24 109.470 3.000
OTH H24A C24 H24 109.470 3.000
OTH CA CB HB 108.340 3.000
OTH CA CB CG2 111.000 3.000
OTH CA CB OG1 109.470 3.000
OTH HB CB CG2 108.340 3.000
OTH HB CB OG1 109.470 3.000
OTH CG2 CB OG1 109.470 3.000
OTH CB CG2 HG3 109.470 3.000
OTH CB CG2 HG2 109.470 3.000
OTH CB CG2 HG1 109.470 3.000
OTH HG3 CG2 HG2 109.470 3.000
OTH HG3 CG2 HG1 109.470 3.000
OTH HG2 CG2 HG1 109.470 3.000
OTH CB OG1 C22 111.800 3.000
OTH OG1 C22 H22B 109.470 3.000
OTH OG1 C22 H22A 109.470 3.000
OTH OG1 C22 H22 109.470 3.000
OTH H22B C22 H22A 109.470 3.000
OTH H22B C22 H22 109.470 3.000
OTH H22A C22 H22 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
OTH var_1 OXT C CA CB -82.526 20.000 3
OTH var_2 C CA N C24 -83.350 20.000 3
OTH var_3 CA N C24 H24 -55.335 20.000 1
OTH var_4 C CA CB OG1 -59.556 20.000 3
OTH var_5 CA CB CG2 HG1 59.994 20.000 3
OTH var_6 CA CB OG1 C22 150.026 20.000 1
OTH var_7 CB OG1 C22 H22 -59.983 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
OTH chir_01 CA N C CB positiv
OTH chir_02 CB CA OG1 CG2 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
OTH plan-1 N 0.020
OTH plan-1 CA 0.020
OTH plan-1 C24 0.020
OTH plan-1 H2 0.020
OTH plan-2 C 0.020
OTH plan-2 CA 0.020
OTH plan-2 O 0.020
OTH plan-2 OXT 0.020
# ------------------------------------------------------
|
