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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
TYB TYB 'TYROSINAL ' non-polymer 23 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TYB
#
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
TYB O O O 0.000 0.000 0.000 0.000
TYB C C C1 0.000 -1.035 -0.037 0.619
TYB HC H H 0.000 -1.034 -0.335 1.654
TYB CA C CH1 0.000 -2.331 0.334 -0.056
TYB HA H H 0.000 -2.785 1.188 0.466
TYB N N NH2 0.000 -2.067 0.700 -1.454
TYB H2 H H 0.000 -2.303 1.625 -1.794
TYB H H H 0.000 -1.647 0.030 -2.087
TYB CB C CH2 0.000 -3.288 -0.858 -0.014
TYB HB2 H H 0.000 -3.483 -1.130 1.026
TYB HB3 H H 0.000 -2.836 -1.706 -0.532
TYB CG C CR6 0.000 -4.582 -0.486 -0.689
TYB CD2 C CR16 0.000 -5.613 0.064 0.051
TYB HD2 H H 0.000 -5.491 0.224 1.115
TYB CE2 C CR16 0.000 -6.799 0.410 -0.567
TYB HE2 H H 0.000 -7.603 0.849 0.010
TYB CZ C CR6 0.000 -6.961 0.193 -1.927
TYB OH O OH1 0.000 -8.129 0.528 -2.535
TYB HH H H 0.000 -8.733 -0.226 -2.508
TYB CE1 C CR16 0.000 -5.927 -0.364 -2.665
TYB HE1 H H 0.000 -6.050 -0.532 -3.728
TYB CD1 C CR16 0.000 -4.741 -0.704 -2.044
TYB HD1 H H 0.000 -3.934 -1.141 -2.620
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
TYB O n/a C START
TYB C O CA .
TYB HC C . .
TYB CA C CB .
TYB HA CA . .
TYB N CA H .
TYB H2 N . .
TYB H N . .
TYB CB CA CG .
TYB HB2 CB . .
TYB HB3 CB . .
TYB CG CB CD2 .
TYB CD2 CG CE2 .
TYB HD2 CD2 . .
TYB CE2 CD2 CZ .
TYB HE2 CE2 . .
TYB CZ CE2 CE1 .
TYB OH CZ HH .
TYB HH OH . .
TYB CE1 CZ CD1 .
TYB HE1 CE1 . .
TYB CD1 CE1 HD1 .
TYB HD1 CD1 . END
TYB 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
TYB N CA single 1.450 0.020
TYB H N single 1.010 0.020
TYB H2 N single 1.010 0.020
TYB CA C single 1.510 0.020
TYB CB CA single 1.524 0.020
TYB HA CA single 1.099 0.020
TYB C O double 1.220 0.020
TYB HC C single 1.077 0.020
TYB CG CB single 1.511 0.020
TYB HB2 CB single 1.092 0.020
TYB HB3 CB single 1.092 0.020
TYB CG CD1 double 1.390 0.020
TYB CD2 CG single 1.390 0.020
TYB CD1 CE1 single 1.390 0.020
TYB HD1 CD1 single 1.083 0.020
TYB CE2 CD2 double 1.390 0.020
TYB HD2 CD2 single 1.083 0.020
TYB CE1 CZ double 1.390 0.020
TYB HE1 CE1 single 1.083 0.020
TYB CZ CE2 single 1.390 0.020
TYB HE2 CE2 single 1.083 0.020
TYB OH CZ single 1.362 0.020
TYB HH OH single 0.967 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
TYB O C HC 123.000 3.000
TYB O C CA 120.500 3.000
TYB HC C CA 120.000 3.000
TYB C CA HA 108.810 3.000
TYB C CA N 109.470 3.000
TYB C CA CB 109.470 3.000
TYB HA CA N 109.470 3.000
TYB HA CA CB 108.340 3.000
TYB N CA CB 109.470 3.000
TYB CA N H2 120.000 3.000
TYB CA N H 120.000 3.000
TYB H2 N H 120.000 3.000
TYB CA CB HB2 109.470 3.000
TYB CA CB HB3 109.470 3.000
TYB CA CB CG 109.470 3.000
TYB HB2 CB HB3 107.900 3.000
TYB HB2 CB CG 109.470 3.000
TYB HB3 CB CG 109.470 3.000
TYB CB CG CD2 120.000 3.000
TYB CB CG CD1 120.000 3.000
TYB CD2 CG CD1 120.000 3.000
TYB CG CD2 HD2 120.000 3.000
TYB CG CD2 CE2 120.000 3.000
TYB HD2 CD2 CE2 120.000 3.000
TYB CD2 CE2 HE2 120.000 3.000
TYB CD2 CE2 CZ 120.000 3.000
TYB HE2 CE2 CZ 120.000 3.000
TYB CE2 CZ OH 120.000 3.000
TYB CE2 CZ CE1 120.000 3.000
TYB OH CZ CE1 120.000 3.000
TYB CZ OH HH 109.470 3.000
TYB CZ CE1 HE1 120.000 3.000
TYB CZ CE1 CD1 120.000 3.000
TYB HE1 CE1 CD1 120.000 3.000
TYB CE1 CD1 HD1 120.000 3.000
TYB CE1 CD1 CG 120.000 3.000
TYB HD1 CD1 CG 120.000 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
TYB var_1 O C CA CB 120.024 20.000 1
TYB var_2 C CA N H 59.983 20.000 1
TYB var_3 C CA CB CG -179.996 20.000 3
TYB var_4 CA CB CG CD2 -90.364 20.000 2
TYB CONST_1 CB CG CD1 CE1 180.000 0.000 0
TYB CONST_2 CB CG CD2 CE2 180.000 0.000 0
TYB CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
TYB CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
TYB var_5 CE2 CZ OH HH -89.973 20.000 1
TYB CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
TYB CONST_6 CZ CE1 CD1 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
TYB chir_01 CA N C CB positiv
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
TYB plan-1 N 0.020
TYB plan-1 CA 0.020
TYB plan-1 H 0.020
TYB plan-1 H2 0.020
TYB plan-2 C 0.020
TYB plan-2 CA 0.020
TYB plan-2 O 0.020
TYB plan-2 HC 0.020
TYB plan-3 CG 0.020
TYB plan-3 CB 0.020
TYB plan-3 CD1 0.020
TYB plan-3 CD2 0.020
TYB plan-3 CE1 0.020
TYB plan-3 CE2 0.020
TYB plan-3 CZ 0.020
TYB plan-3 HD1 0.020
TYB plan-3 HD2 0.020
TYB plan-3 HE1 0.020
TYB plan-3 HE2 0.020
TYB plan-3 OH 0.020
# ------------------------------------------------------
|
