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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
TH6 TH6 '4-HYDROXY-L-THREONINE ' peptide 17 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TH6
#
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
TH6 N N NH2 0.000 0.000 0.000 0.000
TH6 HN1 H H 0.000 0.763 -0.230 -0.625
TH6 HN2 H H 0.000 -0.051 0.929 0.400
TH6 CA C CH1 0.000 -1.022 -1.004 0.323
TH6 HA H H 0.000 -0.968 -1.252 1.392
TH6 CB C CH1 0.000 -2.409 -0.443 0.000
TH6 HB H H 0.000 -3.178 -1.158 0.325
TH6 OB1 O OH1 0.000 -2.520 -0.231 -1.409
TH6 HB1 H H 0.000 -1.844 0.398 -1.695
TH6 CG C CH2 0.000 -2.605 0.885 0.733
TH6 HG1C H H 0.000 -1.897 1.622 0.347
TH6 HG2C H H 0.000 -2.431 0.740 1.801
TH6 OG1 O OH1 0.000 -3.940 1.351 0.526
TH6 HG1 H H 0.000 -4.063 2.191 0.989
TH6 C C C 0.000 -0.780 -2.247 -0.493
TH6 O O OC -0.500 -0.088 -2.189 -1.533
TH6 OXT O OC -0.500 -1.273 -3.339 -0.131
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
TH6 N n/a CA START
TH6 HN1 N . .
TH6 HN2 N . .
TH6 CA N C .
TH6 HA CA . .
TH6 CB CA CG .
TH6 HB CB . .
TH6 OB1 CB HB1 .
TH6 HB1 OB1 . .
TH6 CG CB OG1 .
TH6 HG1C CG . .
TH6 HG2C CG . .
TH6 OG1 CG HG1 .
TH6 HG1 OG1 . .
TH6 C CA . END
TH6 O C . .
TH6 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
TH6 CA N single 1.450 0.020
TH6 CB CA single 1.524 0.020
TH6 C CA single 1.500 0.020
TH6 OB1 CB single 1.432 0.020
TH6 CG CB single 1.524 0.020
TH6 OG1 CG single 1.432 0.020
TH6 O C deloc 1.250 0.020
TH6 OXT C deloc 1.250 0.020
TH6 HA CA single 1.099 0.020
TH6 HB CB single 1.099 0.020
TH6 HB1 OB1 single 0.967 0.020
TH6 HG1C CG single 1.092 0.020
TH6 HG2C CG single 1.092 0.020
TH6 HG1 OG1 single 0.967 0.020
TH6 HN1 N single 1.010 0.020
TH6 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
TH6 HN1 N HN2 120.000 3.000
TH6 HN1 N CA 120.000 3.000
TH6 HN2 N CA 120.000 3.000
TH6 N CA HA 109.470 3.000
TH6 N CA CB 109.470 3.000
TH6 N CA C 109.470 3.000
TH6 HA CA CB 108.340 3.000
TH6 HA CA C 108.810 3.000
TH6 CB CA C 109.470 3.000
TH6 CA CB HB 108.340 3.000
TH6 CA CB OB1 109.470 3.000
TH6 CA CB CG 111.000 3.000
TH6 HB CB OB1 109.470 3.000
TH6 HB CB CG 108.340 3.000
TH6 OB1 CB CG 109.470 3.000
TH6 CB OB1 HB1 109.470 3.000
TH6 CB CG HG1C 109.470 3.000
TH6 CB CG HG2C 109.470 3.000
TH6 CB CG OG1 109.470 3.000
TH6 HG1C CG HG2C 107.900 3.000
TH6 HG1C CG OG1 109.470 3.000
TH6 HG2C CG OG1 109.470 3.000
TH6 CG OG1 HG1 109.470 3.000
TH6 CA C O 118.500 3.000
TH6 CA C OXT 118.500 3.000
TH6 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
TH6 var_1 HN2 N CA C 175.000 20.000 1
TH6 var_2 N CA CB CG -54.983 20.000 3
TH6 var_3 CA CB OB1 HB1 -60.067 20.000 1
TH6 var_4 CA CB CG OG1 -174.984 20.000 3
TH6 var_5 CB CG OG1 HG1 -179.981 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
TH6 chir_01 CA N CB C negativ
TH6 chir_02 CB CA OB1 CG 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
TH6 plan-1 N 0.020
TH6 plan-1 CA 0.020
TH6 plan-1 HN1 0.020
TH6 plan-1 HN2 0.020
TH6 plan-2 C 0.020
TH6 plan-2 CA 0.020
TH6 plan-2 O 0.020
TH6 plan-2 OXT 0.020
# ------------------------------------------------------
|
