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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
TYR TYR 'TYROSINE ' L-peptide 21 12 .
#
data_comp_TYR
#
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
TYR N N NH1 -0.204
TYR H H HNH1 0.204
TYR CA C CH1 0.058
TYR HA H HCH1 0.046
TYR CB C CH2 -0.054
TYR HB3 H HCH2 0.049
TYR HB2 H HCH2 0.049
TYR CG C CR6 -0.044
TYR CD1 C CR16 -0.053
TYR HD1 H HCR6 0.053
TYR CE1 C CR16 -0.099
TYR HE1 H HCR6 0.054
TYR CZ C CR6 0.176
TYR OH O OH1 -0.391
TYR HH H HOH1 0.305
TYR CE2 C CR16 -0.099
TYR HE2 H HCR6 0.054
TYR CD2 C CR16 -0.053
TYR HD2 H HCR6 0.053
TYR C C C 0.318
TYR 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
TYR N n/a CA START
TYR H N . .
TYR CA N C .
TYR HA CA . .
TYR CB CA CG .
TYR HB3 CB . .
TYR HB2 CB . .
TYR CG CB CD1 .
TYR CD1 CG CE1 .
TYR HD1 CD1 . .
TYR CE1 CD1 CZ .
TYR HE1 CE1 . .
TYR CZ CE1 CE2 .
TYR OH CZ HH .
TYR HH OH . .
TYR CE2 CZ CD2 .
TYR HE2 CE2 . .
TYR CD2 CE2 HD2 .
TYR HD2 CD2 . .
TYR C CA . END
TYR O C . .
TYR CD2 CG . 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
TYR N H single 0.860 0.020
TYR N CA single 1.458 0.019
TYR CA HA single 0.980 0.020
TYR CA CB single 1.530 0.020
TYR CB HB3 single 0.970 0.020
TYR CB HB2 single 0.970 0.020
TYR CB CG single 1.512 0.022
TYR CG CD2 aromat 1.389 0.021
TYR CG CD1 aromat 1.389 0.021
TYR CD1 HD1 single 0.930 0.020
TYR CD1 CE1 aromat 1.382 0.020
TYR CE1 HE1 single 0.930 0.020
TYR CE1 CZ aromat 1.378 0.024
TYR CZ OH single 1.376 0.021
TYR OH HH single 0.820 0.020
TYR CZ CE2 aromat 1.378 0.020
TYR CE2 HE2 single 0.930 0.020
TYR CE2 CD2 aromat 1.382 0.020
TYR CD2 HD2 single 0.930 0.020
TYR CA C single 1.525 0.021
TYR 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
TYR H N CA 114.000 3.000
TYR HA CA CB 109.000 3.000
TYR CB CA C 110.100 1.900
TYR HA CA C 109.000 3.000
TYR N CA HA 110.000 3.000
TYR N CA CB 110.500 1.700
TYR HB3 CB HB2 110.000 3.000
TYR HB2 CB CG 108.000 3.000
TYR HB3 CB CG 108.000 3.000
TYR CA CB HB3 109.000 3.000
TYR CA CB HB2 109.000 3.000
TYR CA CB CG 113.900 1.800
TYR CB CG CD2 120.800 1.500
TYR CD1 CG CD2 118.100 1.500
TYR CB CG CD1 120.800 1.500
TYR HD1 CD1 CE1 119.400 3.000
TYR CG CD1 HD1 119.400 3.000
TYR CG CD1 CE1 121.200 1.500
TYR HD2 CD2 CE2 119.400 3.000
TYR CG CD2 HD2 119.400 3.000
TYR CG CD2 CE2 121.200 1.500
TYR HE1 CE1 CZ 120.200 3.000
TYR CD1 CE1 HE1 120.200 3.000
TYR CD1 CE1 CZ 119.600 1.800
TYR OH CZ CE2 119.900 3.000
TYR CE1 CZ OH 119.900 3.000
TYR CZ OH HH 110.000 3.000
TYR CE1 CZ CE2 120.300 2.000
TYR HE2 CE2 CD2 120.200 3.000
TYR CZ CE2 HE2 120.200 3.000
TYR CZ CE2 CD2 119.600 1.800
TYR N CA C 111.200 2.800
TYR 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
TYR chi1 N CA CB CG 180.000 15.000 3
TYR chi2 CA CB CG CD1 90.000 20.000 2
TYR CONST_01 CB CG CD1 CE1 180.000 0.000 0
TYR CONST_02 CG CD1 CE1 CZ 0.000 0.000 0
TYR CONST_03 CD1 CE1 CZ CE2 0.000 0.000 0
TYR hh1 CE1 CZ OH HH 60.000 30.000 2
TYR CONST_04 CE1 CZ CE2 CD2 0.000 0.000 0
TYR CONST_05 CZ CE2 CD2 CG 0.000 0.000 0
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
TYR 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
TYR plan CB 0.020
TYR plan CG 0.020
TYR plan CD1 0.020
TYR plan CE1 0.020
TYR plan CZ 0.020
TYR plan CE2 0.020
TYR plan CD2 0.020
TYR plan OH 0.020
TYR plan HD1 0.020
TYR plan HE1 0.020
TYR plan HE2 0.020
TYR plan HD2 0.020
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