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#
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
THR THR 'THREONINE ' L-peptide 14 7 .
#
data_comp_THR
#
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
THR N N NH1 -0.204
THR H H HNH1 0.204
THR CA C CH1 0.058
THR HA H HCH1 0.046
THR CB C CH1 0.089
THR HB H HCH1 0.050
THR OG1 O OH1 -0.441
THR HG1 H HOH1 0.302
THR CG2 C CH3 -0.120
THR HG21 H HCH3 0.040
THR HG22 H HCH3 0.040
THR HG23 H HCH3 0.040
THR C C C 0.318
THR O O O -0.422
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
THR N n/a CA START
THR H N . .
THR CA N C .
THR HA CA . .
THR CB CA CG2 .
THR HB CB . .
THR OG1 CB HG1 .
THR HG1 OG1 . .
THR CG2 CB HG23 .
THR HG21 CG2 . .
THR HG22 CG2 . .
THR HG23 CG2 . .
THR C CA . END
THR O 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
THR N H single 0.860 0.020
THR N CA single 1.458 0.019
THR CA HA single 0.980 0.020
THR CA CB single 1.540 0.020
THR CB HB single 0.970 0.020
THR CB OG1 single 1.433 0.016
THR OG1 HG1 single 0.820 0.020
THR CB CG2 single 1.521 0.033
THR CG2 HG21 single 0.960 0.020
THR CG2 HG22 single 0.960 0.020
THR CG2 HG23 single 0.960 0.020
THR CA C single 1.525 0.021
THR C O deloc 1.231 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
THR H N CA 114.000 3.000
THR HA CA CB 109.000 3.000
THR CB CA C 109.100 2.200
THR HA CA C 109.000 3.000
THR N CA HA 110.000 3.000
THR N CA CB 111.500 1.700
THR HB CB OG1 109.000 3.000
THR OG1 CB CG2 109.300 2.000
THR HB CB CG2 108.000 3.000
THR CA CB HB 109.000 3.000
THR CA CB OG1 109.600 1.500
THR CB OG1 HG1 110.000 3.000
THR CA CB CG2 110.500 1.700
THR HG21 CG2 HG22 109.000 3.000
THR HG22 CG2 HG23 109.000 3.000
THR HG21 CG2 HG23 109.000 3.000
THR CB CG2 HG21 110.000 3.000
THR CB CG2 HG22 110.000 3.000
THR CB CG2 HG23 110.000 3.000
THR N CA C 111.200 2.800
THR CA C O 120.800 1.700
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
THR chi1 N CA CB CG2 180.000 15.000 3
THR hh1 CA CB OG1 HG1 180.000 30.000 3
THR hh2 CA CB CG2 HG23 60.000 30.000 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
THR chir_01 CA N CB C negativ
THR chir_02 CB CA OG1 CG2 positiv
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