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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
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
TYS TYS 'O-SULFO-L-TYROSINE ' peptide 27 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TYS
#
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
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
TYS N N NH2 0.000 0.000 0.000 0.000
TYS HN1 H H 0.000 0.978 0.123 -0.235
TYS HN2 H H 0.000 -0.490 0.738 0.492
TYS CA C CH1 0.000 -0.701 -1.236 -0.369
TYS HA H H 0.000 -0.999 -1.775 0.541
TYS CB C CH2 0.000 -1.947 -0.891 -1.188
TYS HB2 H H 0.000 -2.418 -1.811 -1.539
TYS HB3 H H 0.000 -1.660 -0.280 -2.046
TYS CG C CR6 0.000 -2.918 -0.125 -0.326
TYS CD2 C CR16 0.000 -3.875 -0.802 0.405
TYS HD2 H H 0.000 -3.926 -1.883 0.359
TYS CE2 C CR16 0.000 -4.766 -0.102 1.196
TYS HE2 H H 0.000 -5.516 -0.633 1.768
TYS CZ C CR6 0.000 -4.698 1.282 1.255
TYS CE1 C CR16 0.000 -3.740 1.960 0.516
TYS HE1 H H 0.000 -3.689 3.041 0.556
TYS CD1 C CR16 0.000 -2.851 1.255 -0.273
TYS HD1 H H 0.000 -2.102 1.783 -0.850
TYS OH O O2 0.000 -5.573 1.973 2.032
TYS S S ST 0.000 -6.856 2.372 1.317
TYS O1 O OS 0.000 -7.552 3.243 2.198
TYS O2 O OS 0.000 -6.481 2.737 -0.004
TYS O3 O OH1 0.000 -7.710 1.118 1.191
TYS HO3 H H 0.000 -8.555 1.190 0.763
TYS C C C 0.000 0.215 -2.107 -1.192
TYS O O OC -0.500 1.206 -1.604 -1.766
TYS OXT O OC -0.500 -0.017 -3.332 -1.299
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
TYS N n/a CA START
TYS HN1 N . .
TYS HN2 N . .
TYS CA N C .
TYS HA CA . .
TYS CB CA CG .
TYS HB2 CB . .
TYS HB3 CB . .
TYS CG CB CD2 .
TYS CD2 CG CE2 .
TYS HD2 CD2 . .
TYS CE2 CD2 CZ .
TYS HE2 CE2 . .
TYS CZ CE2 OH .
TYS CE1 CZ CD1 .
TYS HE1 CE1 . .
TYS CD1 CE1 HD1 .
TYS HD1 CD1 . .
TYS OH CZ S .
TYS S OH O3 .
TYS O1 S . .
TYS O2 S . .
TYS O3 S HO3 .
TYS HO3 O3 . .
TYS C CA . END
TYS O C . .
TYS OXT C . .
TYS CG CD1 . 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
TYS CA N single 1.450 0.020
TYS CB CA single 1.524 0.020
TYS C CA single 1.500 0.020
TYS HA CA single 1.099 0.020
TYS CG CB single 1.511 0.020
TYS HB2 CB single 1.092 0.020
TYS HB3 CB single 1.092 0.020
TYS CG CD1 double 1.390 0.020
TYS CD2 CG single 1.390 0.020
TYS CD1 CE1 single 1.390 0.020
TYS HD1 CD1 single 1.083 0.020
TYS CE2 CD2 double 1.390 0.020
TYS HD2 CD2 single 1.083 0.020
TYS CE1 CZ double 1.390 0.020
TYS HE1 CE1 single 1.083 0.020
TYS CZ CE2 single 1.390 0.020
TYS HE2 CE2 single 1.083 0.020
TYS OH CZ single 1.370 0.020
TYS S OH single 1.535 0.020
TYS O1 S double 1.436 0.020
TYS O2 S double 1.436 0.020
TYS O3 S single 1.635 0.020
TYS HO3 O3 single 0.967 0.020
TYS O C deloc 1.250 0.020
TYS OXT C deloc 1.250 0.020
TYS HN1 N single 1.010 0.020
TYS HN2 N single 1.010 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
TYS HN1 N HN2 120.000 3.000
TYS HN1 N CA 120.000 3.000
TYS HN2 N CA 120.000 3.000
TYS N CA HA 109.470 3.000
TYS N CA CB 109.470 3.000
TYS N CA C 109.470 3.000
TYS HA CA CB 108.340 3.000
TYS HA CA C 108.810 3.000
TYS CB CA C 109.470 3.000
TYS CA CB HB2 109.470 3.000
TYS CA CB HB3 109.470 3.000
TYS CA CB CG 109.470 3.000
TYS HB2 CB HB3 107.900 3.000
TYS HB2 CB CG 109.470 3.000
TYS HB3 CB CG 109.470 3.000
TYS CB CG CD2 120.000 3.000
TYS CB CG CD1 120.000 3.000
TYS CD2 CG CD1 120.000 3.000
TYS CG CD2 HD2 120.000 3.000
TYS CG CD2 CE2 120.000 3.000
TYS HD2 CD2 CE2 120.000 3.000
TYS CD2 CE2 HE2 120.000 3.000
TYS CD2 CE2 CZ 120.000 3.000
TYS HE2 CE2 CZ 120.000 3.000
TYS CE2 CZ CE1 120.000 3.000
TYS CE2 CZ OH 120.000 3.000
TYS CE1 CZ OH 120.000 3.000
TYS CZ CE1 HE1 120.000 3.000
TYS CZ CE1 CD1 120.000 3.000
TYS HE1 CE1 CD1 120.000 3.000
TYS CE1 CD1 HD1 120.000 3.000
TYS CE1 CD1 CG 120.000 3.000
TYS HD1 CD1 CG 120.000 3.000
TYS CZ OH S 120.000 3.000
TYS OH S O1 109.500 3.000
TYS OH S O2 109.500 3.000
TYS OH S O3 109.500 3.000
TYS O1 S O2 109.500 3.000
TYS O1 S O3 109.500 3.000
TYS O2 S O3 109.500 3.000
TYS S O3 HO3 120.000 3.000
TYS CA C O 118.500 3.000
TYS CA C OXT 118.500 3.000
TYS O C OXT 123.000 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
TYS var_1 HN2 N CA C 175.000 20.000 1
TYS var_2 N CA CB CG -65.049 20.000 3
TYS var_3 CA CB CG CD2 -90.256 20.000 2
TYS CONST_1 CB CG CD1 CE1 180.000 0.000 0
TYS CONST_2 CB CG CD2 CE2 180.000 0.000 0
TYS CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
TYS CONST_4 CD2 CE2 CZ OH 180.000 0.000 0
TYS CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
TYS CONST_6 CZ CE1 CD1 CG 0.000 0.000 0
TYS var_4 CE2 CZ OH S -89.743 20.000 1
TYS var_5 CZ OH S O3 75.042 20.000 1
TYS var_6 OH S O3 HO3 -179.956 20.000 1
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
TYS chir_01 CA N CB C negativ
TYS chir_02 S OH O1 O2 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
TYS plan-1 N 0.020
TYS plan-1 CA 0.020
TYS plan-1 HN1 0.020
TYS plan-1 HN2 0.020
TYS plan-2 CG 0.020
TYS plan-2 CB 0.020
TYS plan-2 CD1 0.020
TYS plan-2 CD2 0.020
TYS plan-2 CE1 0.020
TYS plan-2 CE2 0.020
TYS plan-2 CZ 0.020
TYS plan-2 HD1 0.020
TYS plan-2 HD2 0.020
TYS plan-2 HE1 0.020
TYS plan-2 HE2 0.020
TYS plan-2 OH 0.020
TYS plan-3 C 0.020
TYS plan-3 CA 0.020
TYS plan-3 O 0.020
TYS plan-3 OXT 0.020
# ------------------------------------------------------
|
