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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
ASN ASN 'ASPARAGINE ' L-peptide 14 8 .
#
data_comp_ASN
#
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
ASN N N NH1 -0.204
ASN H H HNH1 0.204
ASN CA C CH1 0.058
ASN HA H HCH1 0.046
ASN CB C CH2 -0.045
ASN HB3 H HCH2 0.041
ASN HB2 H HCH2 0.041
ASN CG C C 0.324
ASN OD1 O O -0.425
ASN ND2 N NH2 -0.350
ASN HD21 H HNH2 0.207
ASN HD22 H HNH2 0.207
ASN C C C 0.318
ASN 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
ASN N n/a CA START
ASN H N . .
ASN CA N C .
ASN HA CA . .
ASN CB CA CG .
ASN HB3 CB . .
ASN HB2 CB . .
ASN CG CB ND2 .
ASN OD1 CG . .
ASN ND2 CG HD22 .
ASN HD21 ND2 . .
ASN HD22 ND2 . .
ASN C CA . END
ASN 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
ASN N H single 0.860 0.020
ASN N CA single 1.458 0.019
ASN CA HA single 0.980 0.020
ASN CA CB single 1.530 0.020
ASN CB HB3 single 0.970 0.020
ASN CB HB2 single 0.970 0.020
ASN CB CG single 1.516 0.020
ASN CG OD1 double 1.231 0.019
ASN CG ND2 single 1.328 0.021
ASN ND2 HD21 single 0.980 0.020
ASN ND2 HD22 single 0.980 0.020
ASN CA C single 1.525 0.021
ASN 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
ASN H N CA 114.000 3.000
ASN HA CA CB 109.000 3.000
ASN CB CA C 110.100 1.900
ASN HA CA C 109.000 3.000
ASN N CA HA 110.000 3.000
ASN N CA CB 110.500 1.700
ASN HB3 CB HB2 110.000 3.000
ASN HB2 CB CG 108.000 3.000
ASN HB3 CB CG 108.000 3.000
ASN CA CB HB3 109.000 3.000
ASN CA CB HB2 109.000 3.000
ASN CA CB CG 112.600 1.000
ASN OD1 CG ND2 122.600 1.000
ASN CB CG OD1 120.800 2.000
ASN CB CG ND2 116.400 1.500
ASN HD21 ND2 HD22 120.000 3.000
ASN CG ND2 HD21 120.000 3.000
ASN CG ND2 HD22 120.000 3.000
ASN N CA C 112.200 2.800
ASN 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
ASN chi1 N CA CB CG 180.000 15.000 3
ASN chi2 CA CB CG ND2 0.000 30.000 2
ASN hh1 CB CG ND2 HD22 0.000 30.000 2
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
ASN chir_01 CA N CB C negativ
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
ASN plan1 CG 0.020
ASN plan1 CB 0.020
ASN plan1 OD1 0.020
ASN plan1 ND2 0.020
ASN plan2 CG 0.020
ASN plan2 ND2 0.020
ASN plan2 HD21 0.020
ASN plan2 HD22 0.020
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