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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
LEU LEU 'LEUCINE ' L-peptide 19 8 .
#
data_comp_LEU
#
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
LEU N N NH1 -0.204
LEU H H HNH1 0.204
LEU CA C CH1 0.058
LEU HA H HCH1 0.046
LEU CB C CH2 -0.076
LEU HB3 H HCH2 0.038
LEU HB2 H HCH2 0.038
LEU CG C CH1 -0.038
LEU HG H HCH1 0.038
LEU CD1 C CH3 -0.114
LEU HD11 H HCH3 0.038
LEU HD12 H HCH3 0.038
LEU HD13 H HCH3 0.038
LEU CD2 C CH3 -0.114
LEU HD21 H HCH3 0.038
LEU HD22 H HCH3 0.038
LEU HD23 H HCH3 0.038
LEU C C C 0.318
LEU 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
LEU N n/a CA START
LEU H N . .
LEU CA N C .
LEU HA CA . .
LEU CB CA CG .
LEU HB3 CB . .
LEU HB2 CB . .
LEU CG CB CD2 .
LEU HG CG . .
LEU CD1 CG HD13 .
LEU HD11 CD1 . .
LEU HD12 CD1 . .
LEU HD13 CD1 . .
LEU CD2 CG HD23 .
LEU HD21 CD2 . .
LEU HD22 CD2 . .
LEU HD23 CD2 . .
LEU C CA . END
LEU 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
LEU N H single 0.860 0.020
LEU N CA single 1.458 0.019
LEU CA HA single 0.980 0.020
LEU CA CB single 1.530 0.020
LEU CB HB3 single 0.970 0.020
LEU CB HB2 single 0.970 0.020
LEU CB CG single 1.530 0.020
LEU CG HG single 0.970 0.020
LEU CG CD1 single 1.521 0.020
LEU CD1 HD11 single 0.960 0.020
LEU CD1 HD12 single 0.960 0.020
LEU CD1 HD13 single 0.960 0.020
LEU CG CD2 single 1.521 0.020
LEU CD2 HD21 single 0.960 0.020
LEU CD2 HD22 single 0.960 0.020
LEU CD2 HD23 single 0.960 0.020
LEU CA C single 1.525 0.021
LEU 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
LEU H N CA 114.000 3.000
LEU HA CA CB 109.000 3.000
LEU CB CA C 110.100 1.900
LEU HA CA C 109.000 3.000
LEU N CA HA 110.000 3.000
LEU N CA CB 110.500 1.700
LEU HB3 CB HB2 110.000 3.000
LEU HB2 CB CG 108.000 3.000
LEU HB3 CB CG 108.000 3.000
LEU CA CB HB3 109.000 3.000
LEU CA CB HB2 109.000 3.000
LEU CA CB CG 116.300 3.500
LEU HG CG CD1 108.000 3.000
LEU CD1 CG CD2 110.800 2.200
LEU HG CG CD2 108.000 3.000
LEU CB CG HG 109.000 3.000
LEU CB CG CD1 110.700 3.000
LEU HD11 CD1 HD12 110.000 3.000
LEU HD12 CD1 HD13 110.000 3.000
LEU HD11 CD1 HD13 110.000 3.000
LEU CG CD1 HD11 109.000 3.000
LEU CG CD1 HD12 109.000 3.000
LEU CG CD1 HD13 109.000 3.000
LEU CB CG CD2 110.700 3.000
LEU HD21 CD2 HD22 110.000 3.000
LEU HD22 CD2 HD23 110.000 3.000
LEU HD21 CD2 HD23 110.000 3.000
LEU CG CD2 HD21 109.000 3.000
LEU CG CD2 HD22 109.000 3.000
LEU CG CD2 HD23 109.000 3.000
LEU N CA C 111.200 2.800
LEU 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
LEU chi1 N CA CB CG 180.000 15.000 3
LEU chi2 CA CB CG CD2 180.000 15.000 3
LEU hh1 CB CG CD1 HD13 60.000 30.000 3
LEU hh2 CB CG CD2 HD23 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
LEU chir_01 CA N CB C negativ
LEU chir_02 CG CB CD1 CD2 both
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