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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
ARG ARG 'ARGININE ' L-peptide 24 11 .
#
data_comp_ARG
#
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
ARG N N NH1 -0.204
ARG H H HNH1 0.204
ARG CA C CH1 0.058
ARG HA H HCH1 0.046
ARG CB C CH2 -0.076
ARG HB3 H HCH2 0.038
ARG HB2 H HCH2 0.038
ARG CG C CH2 -0.076
ARG HG3 H HCH2 0.038
ARG HG2 H HCH2 0.038
ARG CD C CH2 -0.020
ARG HD3 H HCH2 0.066
ARG HD2 H HCH2 0.066
ARG NE N NC1 -0.098
ARG HE H HNC1 0.058
ARG CZ C C 0.694
ARG NH1 N NC2 0.500
ARG HH11 H HNC2 0.334
ARG HH12 H HNC2 0.334
ARG NH2 N NC2 0.500
ARG HH21 H HNC2 0.334
ARG HH22 H HNC2 0.334
ARG C C C 0.318
ARG 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
ARG N n/a CA START
ARG H N . .
ARG CA N C .
ARG HA CA . .
ARG CB CA CG .
ARG HB3 CB . .
ARG HB2 CB . .
ARG CG CB CD .
ARG HG3 CG . .
ARG HG2 CG . .
ARG CD CG NE .
ARG HD3 CD . .
ARG HD2 CD . .
ARG NE CD CZ .
ARG HE NE . .
ARG CZ NE NH2 .
ARG NH1 CZ HH12 .
ARG HH11 NH1 . .
ARG HH12 NH1 . .
ARG NH2 CZ HH22 .
ARG HH21 NH2 . .
ARG HH22 NH2 . .
ARG C CA . END
ARG 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
ARG N H single 0.860 0.020
ARG N CA single 1.458 0.019
ARG CA HA single 0.980 0.020
ARG CA CB single 1.530 0.020
ARG CB HB3 single 0.970 0.020
ARG CB HB2 single 0.970 0.020
ARG CB CG single 1.520 0.020
ARG CG HG3 single 0.970 0.020
ARG CG HG2 single 0.970 0.020
ARG CG CD single 1.520 0.020
ARG CD HD3 single 0.970 0.020
ARG CD HD2 single 0.970 0.020
ARG CD NE single 1.460 0.018
ARG NE HE single 0.970 0.020
ARG NE CZ single 1.329 0.014
ARG CZ NH1 deloc 1.326 0.018
ARG NH1 HH11 single 0.860 0.020
ARG NH1 HH12 single 0.860 0.020
ARG CZ NH2 deloc 1.326 0.018
ARG NH2 HH21 single 0.860 0.020
ARG NH2 HH22 single 0.860 0.020
ARG CA C single 1.525 0.021
ARG 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
ARG H N CA 114.000 3.000
ARG HA CA CB 109.000 3.000
ARG CB CA C 110.100 1.900
ARG HA CA C 109.000 3.000
ARG N CA HA 110.000 3.000
ARG N CA CB 110.500 1.700
ARG HB3 CB HB2 110.000 3.000
ARG HB2 CB CG 108.000 3.000
ARG HB3 CB CG 108.000 3.000
ARG CA CB HB3 109.000 3.000
ARG CA CB HB2 109.000 3.000
ARG CA CB CG 114.100 2.000
ARG HG3 CG HG2 110.000 3.000
ARG HG2 CG CD 108.000 3.000
ARG HG3 CG CD 108.000 3.000
ARG CB CG HG3 109.000 3.000
ARG CB CG HG2 109.000 3.000
ARG CB CG CD 111.300 2.300
ARG HD3 CD HD2 110.000 3.000
ARG HD2 CD NE 108.000 3.000
ARG HD3 CD NE 108.000 3.000
ARG CG CD HD3 109.000 3.000
ARG CG CD HD2 109.000 3.000
ARG CG CD NE 112.000 2.200
ARG HE NE CZ 117.900 3.000
ARG CD NE HE 117.900 3.000
ARG CD NE CZ 124.200 1.500
ARG NH1 CZ NH2 119.700 1.800
ARG NE CZ NH1 120.000 1.900
ARG HH11 NH1 HH12 120.000 3.000
ARG CZ NH1 HH11 120.000 3.000
ARG CZ NH1 HH12 120.000 3.000
ARG NE CZ NH2 120.000 1.900
ARG HH21 NH2 HH22 120.000 3.000
ARG CZ NH2 HH21 120.000 3.000
ARG CZ NH2 HH22 120.000 3.000
ARG N CA C 111.200 2.800
ARG 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
ARG chi1 N CA CB CG 60.000 15.000 3
ARG chi2 CA CB CG CD 60.000 15.000 3
ARG chi3 CB CG CD NE 180.000 15.000 3
ARG chi4 CG CD NE CZ 0.000 15.000 4
ARG chi5 CD NE CZ NH2 0.000 10.000 2
ARG hh1 NE CZ NH1 HH12 0.000 20.000 2
ARG hh2 NE CZ NH2 HH22 0.000 20.000 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
ARG 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
ARG plan CD 0.020
ARG plan NE 0.020
ARG plan CZ 0.020
ARG plan NH1 0.020
ARG plan NH2 0.020
ARG plan HH11 0.020
ARG plan HH12 0.020
ARG plan HH21 0.020
ARG plan HH22 0.020
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