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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
VAL VAL 'VALINE ' L-peptide 16 7 .
#
data_comp_VAL
#
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
VAL N N NH1 -0.204
VAL H H HNH1 0.204
VAL CA C CH1 0.058
VAL HA H HCH1 0.046
VAL CB C CH1 -0.038
VAL HB H HCH1 0.038
VAL CG1 C CH3 -0.114
VAL HG11 H HCH3 0.038
VAL HG12 H HCH3 0.038
VAL HG13 H HCH3 0.038
VAL CG2 C CH3 -0.114
VAL HG21 H HCH3 0.038
VAL HG22 H HCH3 0.038
VAL HG23 H HCH3 0.038
VAL C C C 0.318
VAL 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
VAL N n/a CA START
VAL H N . .
VAL CA N C .
VAL HA CA . .
VAL CB CA CG2 .
VAL HB CB . .
VAL CG1 CB HG13 .
VAL HG11 CG1 . .
VAL HG12 CG1 . .
VAL HG13 CG1 . .
VAL CG2 CB HG23 .
VAL HG21 CG2 . .
VAL HG22 CG2 . .
VAL HG23 CG2 . .
VAL C CA . END
VAL 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
VAL N H single 0.860 0.020
VAL N CA single 1.458 0.019
VAL CA HA single 0.980 0.020
VAL CA CB single 1.540 0.020
VAL CB HB single 0.980 0.020
VAL CB CG1 single 1.521 0.020
VAL CG1 HG11 single 0.960 0.020
VAL CG1 HG12 single 0.960 0.020
VAL CG1 HG13 single 0.960 0.020
VAL CB CG2 single 1.521 0.020
VAL CG2 HG21 single 0.960 0.020
VAL CG2 HG22 single 0.960 0.020
VAL CG2 HG23 single 0.960 0.020
VAL CA C single 1.525 0.020
VAL 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
VAL H N CA 114.000 3.000
VAL HA CA CB 109.000 3.000
VAL CB CA C 109.100 2.200
VAL HA CA C 109.000 3.000
VAL N CA HA 110.000 3.000
VAL N CA CB 111.500 1.700
VAL HB CB CG1 108.000 3.000
VAL CG1 CB CG2 110.800 2.200
VAL HB CB CG2 108.000 3.000
VAL CA CB HB 109.000 3.000
VAL CA CB CG1 110.400 1.700
VAL HG11 CG1 HG12 110.000 3.000
VAL HG12 CG1 HG13 110.000 3.000
VAL HG11 CG1 HG13 110.000 3.000
VAL CB CG1 HG11 109.000 3.000
VAL CB CG1 HG12 109.000 3.000
VAL CB CG1 HG13 109.000 3.000
VAL CA CB CG2 110.400 1.700
VAL HG21 CG2 HG22 110.000 3.000
VAL HG22 CG2 HG23 110.000 3.000
VAL HG21 CG2 HG23 110.000 3.000
VAL CB CG2 HG21 109.000 3.000
VAL CB CG2 HG22 109.000 3.000
VAL CB CG2 HG23 109.000 3.000
VAL N CA C 111.200 2.800
VAL 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
VAL chi1 N CA CB CG2 180.000 15.000 3
VAL hh1 CA CB CG1 HG13 60.000 30.000 2
VAL hh2 CA CB CG2 HG23 60.000 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
VAL chir_01 CA N CB C negativ
VAL chir_02 CB CA CG1 CG2 both
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