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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
ASP ASP 'ASPARTIC-ACID ' L-peptide 12 8 .
#
data_comp_ASP
#
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
ASP N N NH1 -0.204
ASP H H HNH1 0.204
ASP CA C CH1 0.058
ASP HA H HCH1 0.046
ASP CB C CH2 -0.059
ASP HB3 H HCH2 0.042
ASP HB2 H HCH2 0.042
ASP CG C C 0.207
ASP OD1 O OC -0.616
ASP OD2 O OC -0.616
ASP C C C 0.318
ASP 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
ASP N n/a CA START
ASP H N . .
ASP CA N C .
ASP HA CA . .
ASP CB CA CG .
ASP HB3 CB . .
ASP HB2 CB . .
ASP CG CB OD2 .
ASP OD1 CG . .
ASP OD2 CG . .
ASP C CA . END
ASP 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
ASP N H single 0.860 0.020
ASP N CA single 1.458 0.019
ASP CA HA single 0.980 0.020
ASP CA CB single 1.530 0.020
ASP CB HB3 single 0.970 0.020
ASP CB HB2 single 0.970 0.020
ASP CB CG single 1.516 0.025
ASP CG OD1 deloc 1.249 0.019
ASP CG OD2 deloc 1.249 0.019
ASP CA C single 1.525 0.021
ASP 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
ASP H N CA 114.000 3.000
ASP HA CA CB 109.000 3.000
ASP CB CA C 110.100 1.900
ASP HA CA C 109.000 3.000
ASP N CA HA 110.000 3.000
ASP N CA CB 110.500 1.700
ASP HB3 CB HB2 110.000 3.000
ASP HB2 CB CG 108.000 3.000
ASP HB3 CB CG 108.000 3.000
ASP CA CB HB3 109.000 3.000
ASP CA CB HB2 109.000 3.000
ASP CA CB CG 112.600 1.000
ASP OD1 CG OD2 122.900 2.400
ASP CB CG OD1 118.400 2.300
ASP CB CG OD2 118.400 2.300
ASP N CA C 111.200 2.800
ASP 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
ASP chi1 N CA CB CG 180.000 15.000 3
ASP chi2 CA CB CG OD2 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
ASP 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
ASP plan CG 0.020
ASP plan CB 0.020
ASP plan OD1 0.020
ASP plan OD2 0.020
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