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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
DTH DTH 'D-THREONINE ' peptide 16 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DTH
#
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
DTH N N NH2 0.000 0.000 0.000 0.000
DTH HN1 H H 0.000 -0.053 -0.904 0.455
DTH HN2 H H 0.000 0.907 0.422 -0.161
DTH CA C CH1 0.000 -1.226 0.691 -0.423
DTH HA H H 0.000 -1.161 0.930 -1.494
DTH CB C CH1 0.000 -1.386 1.984 0.380
DTH HB H H 0.000 -2.303 2.500 0.063
DTH OG1 O OH1 0.000 -1.470 1.672 1.772
DTH HG1 H H 0.000 -1.572 2.490 2.279
DTH CG2 C CH3 0.000 -0.179 2.890 0.132
DTH HG23 H H 0.000 0.706 2.393 0.436
DTH HG22 H H 0.000 -0.115 3.122 -0.900
DTH HG21 H H 0.000 -0.288 3.786 0.688
DTH C C C 0.000 -2.415 -0.202 -0.179
DTH O O OC -0.500 -2.329 -1.152 0.631
DTH OXT O OC -0.500 -3.489 0.006 -0.786
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
DTH N n/a CA START
DTH HN1 N . .
DTH HN2 N . .
DTH CA N C .
DTH HA CA . .
DTH CB CA CG2 .
DTH HB CB . .
DTH OG1 CB HG1 .
DTH HG1 OG1 . .
DTH CG2 CB HG21 .
DTH HG23 CG2 . .
DTH HG22 CG2 . .
DTH HG21 CG2 . .
DTH C CA . END
DTH O C . .
DTH 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
DTH CA N single 1.450 0.020
DTH CB CA single 1.524 0.020
DTH C CA single 1.500 0.020
DTH HA CA single 1.099 0.020
DTH CG2 CB single 1.524 0.020
DTH OG1 CB single 1.432 0.020
DTH HB CB single 1.099 0.020
DTH HG21 CG2 single 1.059 0.020
DTH HG22 CG2 single 1.059 0.020
DTH HG23 CG2 single 1.059 0.020
DTH HG1 OG1 single 0.967 0.020
DTH O C deloc 1.250 0.020
DTH OXT C deloc 1.250 0.020
DTH HN1 N single 1.010 0.020
DTH 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
DTH HN1 N HN2 120.000 3.000
DTH HN1 N CA 120.000 3.000
DTH HN2 N CA 120.000 3.000
DTH N CA HA 109.470 3.000
DTH N CA CB 109.470 3.000
DTH N CA C 109.470 3.000
DTH HA CA CB 108.340 3.000
DTH HA CA C 108.810 3.000
DTH CB CA C 109.470 3.000
DTH CA CB HB 108.340 3.000
DTH CA CB OG1 109.470 3.000
DTH CA CB CG2 111.000 3.000
DTH HB CB OG1 109.470 3.000
DTH HB CB CG2 108.340 3.000
DTH OG1 CB CG2 109.470 3.000
DTH CB OG1 HG1 109.470 3.000
DTH CB CG2 HG23 109.470 3.000
DTH CB CG2 HG22 109.470 3.000
DTH CB CG2 HG21 109.470 3.000
DTH HG23 CG2 HG22 109.470 3.000
DTH HG23 CG2 HG21 109.470 3.000
DTH HG22 CG2 HG21 109.470 3.000
DTH CA C O 118.500 3.000
DTH CA C OXT 118.500 3.000
DTH 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
DTH var_1 HN2 N CA C 175.000 20.000 1
DTH var_2 N CA CB CG2 59.999 20.000 3
DTH var_3 CA CB OG1 HG1 -179.995 20.000 1
DTH var_4 CA CB CG2 HG21 -179.955 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
DTH chir_01 CA N CB C positiv
DTH chir_02 CB CA CG2 OG1 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
DTH plan-1 N 0.020
DTH plan-1 CA 0.020
DTH plan-1 HN1 0.020
DTH plan-1 HN2 0.020
DTH plan-2 C 0.020
DTH plan-2 CA 0.020
DTH plan-2 O 0.020
DTH plan-2 OXT 0.020
# ------------------------------------------------------
|
