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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
PRO PRO 'PROLINE ' L-peptide 14 7 .
#
data_comp_PRO
#
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
PRO N N N -0.048
PRO CA C CH1 0.038
PRO HA H HCH1 0.048
PRO CB C CH2 -0.076
PRO HB3 H HCH2 0.038
PRO HB2 H HCH2 0.038
PRO CG C CH2 -0.076
PRO HG3 H HCH2 0.038
PRO HG2 H HCH2 0.038
PRO CD C CH2 -0.030
PRO HD3 H HCH2 0.047
PRO HD2 H HCH2 0.047
PRO C C C 0.323
PRO O O O -0.425
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
PRO N n/a CA START
PRO CA N C .
PRO HA CA . .
PRO CB CA CG .
PRO HB3 CB . .
PRO HB2 CB . .
PRO CG CB CD .
PRO HG3 CG . .
PRO HG2 CG . .
PRO CD CG HD2 .
PRO HD3 CD . .
PRO HD2 CD . .
PRO C CA . END
PRO O C . .
PRO CD N . ADD
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
PRO N CA single 1.466 0.015
PRO CA HA single 0.980 0.020
PRO CA CB single 1.530 0.020
PRO CB HB3 single 0.970 0.020
PRO CB HB2 single 0.970 0.020
PRO CB CG single 1.492 0.025
PRO CG HG3 single 0.970 0.020
PRO CG HG2 single 0.970 0.020
PRO CG CD single 1.503 0.022
PRO CD HD3 single 0.970 0.020
PRO CD HD2 single 0.970 0.020
PRO CD N single 1.473 0.014
PRO CA C single 1.525 0.021
PRO 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
PRO CA N CD 112.000 1.400
PRO HA CA CB 109.000 3.000
PRO CB CA C 110.100 1.900
PRO HA CA C 109.000 3.000
PRO N CA HA 110.000 3.000
PRO N CA CB 103.000 1.100
PRO HB3 CB HB2 110.000 3.000
PRO HB2 CB CG 110.000 3.000
PRO HB3 CB CG 110.000 3.000
PRO CA CB HB3 109.000 3.000
PRO CA CB HB2 109.000 3.000
PRO CA CB CG 104.500 1.900
PRO HG3 CG HG2 110.000 3.000
PRO HG2 CG CD 110.000 3.000
PRO HG3 CG CD 110.000 3.000
PRO CB CG HG3 109.000 3.000
PRO CB CG HG2 109.000 3.000
PRO CB CG CD 106.100 3.200
PRO HD3 CD HD2 110.000 3.000
PRO CG CD HD3 109.000 3.000
PRO CG CD HD2 109.000 3.000
PRO N CD CG 103.200 1.500
PRO N CD HD3 109.000 3.000
PRO N CD HD2 109.000 3.000
PRO N CA C 111.800 2.500
PRO CA C O 119.000 3.000
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
PRO chi1 N CA CB CG -25.000 15.000 3
PRO chi2 CA CB CG CD 35.000 15.000 3
PRO chi3 CB CG CD N -30.000 15.000 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
PRO chir_01 CA N CB C negativ
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