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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
TYT TYT 'TYROSINE DERIVATIVE ' non-polymer 43 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TYT
#
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
TYT O3 O O 0.000 0.000 0.000 0.000
TYT C5 C C 0.000 -1.189 0.233 -0.072
TYT C6 C C1 0.000 -1.702 1.356 0.593
TYT H7 H H 0.000 -1.048 1.947 1.211
TYT C7 C C 0.000 -3.011 1.714 0.472
TYT O4 O OH1 0.000 -3.497 2.791 1.129
TYT H20 H H 0.000 -2.790 3.206 1.646
TYT C8 C C 0.000 -3.890 0.893 -0.396
TYT C18 C CH2 0.000 -3.223 0.092 -1.495
TYT H17 H H 0.000 -2.837 0.760 -2.268
TYT H18 H H 0.000 -3.937 -0.604 -1.940
TYT C4 C CH1 0.000 -2.064 -0.693 -0.871
TYT H6 H H 0.000 -1.469 -1.160 -1.668
TYT C3 C CH2 0.000 -2.624 -1.781 0.048
TYT H4 H H 0.000 -3.324 -2.405 -0.512
TYT H5 H H 0.000 -3.146 -1.315 0.887
TYT C1 C CH1 0.000 -1.476 -2.645 0.575
TYT H3 H H 0.000 -0.728 -2.003 1.061
TYT C2 C C 0.000 -2.012 -3.637 1.575
TYT O2 O OC -0.500 -2.229 -4.819 1.228
TYT O1 O OC -0.500 -2.242 -3.278 2.751
TYT N1 N NH2 0.000 -0.852 -3.364 -0.543
TYT H2 H H 0.000 -1.135 -3.172 -1.497
TYT H1 H H 0.000 -0.133 -4.057 -0.368
TYT N2 N N 0.000 -5.170 0.864 -0.223
TYT C9 C CH1 0.000 -5.769 1.543 0.929
TYT H8 H H 0.000 -5.165 1.582 1.847
TYT C11 C CH1 0.000 -7.283 1.426 1.109
TYT H11 H H 0.000 -7.655 1.389 2.143
TYT C10 C CH2 0.000 -6.669 2.749 0.649
TYT H10 H H 0.000 -6.390 3.574 1.306
TYT H9 H H 0.000 -6.551 3.058 -0.392
TYT C12 C CR6 0.000 -8.045 0.620 0.088
TYT C17 C CR16 0.000 -8.023 0.992 -1.242
TYT H16 H H 0.000 -7.460 1.865 -1.551
TYT C16 C CR16 0.000 -8.719 0.251 -2.180
TYT H15 H H 0.000 -8.696 0.538 -3.224
TYT C15 C CR16 0.000 -9.443 -0.858 -1.784
TYT H14 H H 0.000 -9.990 -1.437 -2.517
TYT C14 C CR16 0.000 -9.469 -1.228 -0.453
TYT H13 H H 0.000 -10.036 -2.097 -0.143
TYT C13 C CR16 0.000 -8.770 -0.488 0.484
TYT H12 H H 0.000 -8.791 -0.777 1.528
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
TYT O3 n/a C5 START
TYT C5 O3 C6 .
TYT C6 C5 C7 .
TYT H7 C6 . .
TYT C7 C6 C8 .
TYT O4 C7 H20 .
TYT H20 O4 . .
TYT C8 C7 N2 .
TYT C18 C8 C4 .
TYT H17 C18 . .
TYT H18 C18 . .
TYT C4 C18 C3 .
TYT H6 C4 . .
TYT C3 C4 C1 .
TYT H4 C3 . .
TYT H5 C3 . .
TYT C1 C3 N1 .
TYT H3 C1 . .
TYT C2 C1 O1 .
TYT O2 C2 . .
TYT O1 C2 . .
TYT N1 C1 H1 .
TYT H2 N1 . .
TYT H1 N1 . .
TYT N2 C8 C9 .
TYT C9 N2 C11 .
TYT H8 C9 . .
TYT C11 C9 C12 .
TYT H11 C11 . .
TYT C10 C11 H9 .
TYT H10 C10 . .
TYT H9 C10 . .
TYT C12 C11 C17 .
TYT C17 C12 C16 .
TYT H16 C17 . .
TYT C16 C17 C15 .
TYT H15 C16 . .
TYT C15 C16 C14 .
TYT H14 C15 . .
TYT C14 C15 C13 .
TYT H13 C14 . .
TYT C13 C14 H12 .
TYT H12 C13 . END
TYT C4 C5 . ADD
TYT C9 C10 . ADD
TYT C12 C13 . 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
TYT N1 C1 single 1.450 0.020
TYT H1 N1 single 1.010 0.020
TYT H2 N1 single 1.010 0.020
TYT C2 C1 single 1.500 0.020
TYT C1 C3 single 1.524 0.020
TYT H3 C1 single 1.099 0.020
TYT O1 C2 deloc 1.250 0.020
TYT O2 C2 deloc 1.250 0.020
TYT C3 C4 single 1.524 0.020
TYT H4 C3 single 1.092 0.020
TYT H5 C3 single 1.092 0.020
TYT C4 C5 single 1.500 0.020
TYT C4 C18 single 1.524 0.020
TYT H6 C4 single 1.099 0.020
TYT C5 O3 double 1.220 0.020
TYT C6 C5 single 1.475 0.020
TYT C7 C6 double 1.340 0.020
TYT H7 C6 single 1.077 0.020
TYT O4 C7 single 1.330 0.020
TYT C8 C7 single 1.460 0.020
TYT H20 O4 single 0.967 0.020
TYT N2 C8 double 1.260 0.020
TYT C18 C8 single 1.510 0.020
TYT C9 N2 single 1.455 0.020
TYT C9 C10 single 1.524 0.020
TYT C11 C9 single 1.524 0.020
TYT H8 C9 single 1.099 0.020
TYT C10 C11 single 1.524 0.020
TYT H9 C10 single 1.092 0.020
TYT H10 C10 single 1.092 0.020
TYT C12 C11 single 1.480 0.020
TYT H11 C11 single 1.099 0.020
TYT C12 C13 double 1.390 0.020
TYT C17 C12 single 1.390 0.020
TYT C13 C14 single 1.390 0.020
TYT H12 C13 single 1.083 0.020
TYT C14 C15 double 1.390 0.020
TYT H13 C14 single 1.083 0.020
TYT C15 C16 single 1.390 0.020
TYT H14 C15 single 1.083 0.020
TYT C16 C17 double 1.390 0.020
TYT H15 C16 single 1.083 0.020
TYT H16 C17 single 1.083 0.020
TYT H17 C18 single 1.092 0.020
TYT H18 C18 single 1.092 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
TYT O3 C5 C6 120.500 3.000
TYT O3 C5 C4 120.500 3.000
TYT C6 C5 C4 120.000 3.000
TYT C5 C6 H7 120.000 3.000
TYT C5 C6 C7 120.000 3.000
TYT H7 C6 C7 120.000 3.000
TYT C6 C7 O4 120.000 3.000
TYT C6 C7 C8 120.000 3.000
TYT O4 C7 C8 120.000 3.000
TYT C7 O4 H20 109.470 3.000
TYT C7 C8 C18 120.000 3.000
TYT C7 C8 N2 116.500 3.000
TYT C18 C8 N2 116.500 3.000
TYT C8 C18 H17 109.470 3.000
TYT C8 C18 H18 109.470 3.000
TYT C8 C18 C4 109.470 3.000
TYT H17 C18 H18 107.900 3.000
TYT H17 C18 C4 109.470 3.000
TYT H18 C18 C4 109.470 3.000
TYT C18 C4 H6 108.340 3.000
TYT C18 C4 C3 109.470 3.000
TYT C18 C4 C5 109.470 3.000
TYT H6 C4 C3 108.340 3.000
TYT H6 C4 C5 108.810 3.000
TYT C3 C4 C5 109.470 3.000
TYT C4 C3 H4 109.470 3.000
TYT C4 C3 H5 109.470 3.000
TYT C4 C3 C1 111.000 3.000
TYT H4 C3 H5 107.900 3.000
TYT H4 C3 C1 109.470 3.000
TYT H5 C3 C1 109.470 3.000
TYT C3 C1 H3 108.340 3.000
TYT C3 C1 C2 109.470 3.000
TYT C3 C1 N1 109.470 3.000
TYT H3 C1 C2 108.810 3.000
TYT H3 C1 N1 109.470 3.000
TYT C2 C1 N1 109.470 3.000
TYT C1 C2 O2 118.500 3.000
TYT C1 C2 O1 118.500 3.000
TYT O2 C2 O1 123.000 3.000
TYT C1 N1 H2 120.000 3.000
TYT C1 N1 H1 120.000 3.000
TYT H2 N1 H1 120.000 3.000
TYT C8 N2 C9 121.000 3.000
TYT N2 C9 H8 109.470 3.000
TYT N2 C9 C11 105.000 3.000
TYT N2 C9 C10 105.000 3.000
TYT H8 C9 C11 108.340 3.000
TYT H8 C9 C10 108.340 3.000
TYT C11 C9 C10 60.000 3.000
TYT C9 C11 H11 108.340 3.000
TYT C9 C11 C10 60.000 3.000
TYT C9 C11 C12 109.470 3.000
TYT H11 C11 C10 108.340 3.000
TYT H11 C11 C12 109.470 3.000
TYT C10 C11 C12 109.470 3.000
TYT C11 C10 H10 109.470 3.000
TYT C11 C10 H9 109.470 3.000
TYT C11 C10 C9 60.000 3.000
TYT H10 C10 H9 107.900 3.000
TYT H10 C10 C9 109.470 3.000
TYT H9 C10 C9 109.470 3.000
TYT C11 C12 C17 120.000 3.000
TYT C11 C12 C13 120.000 3.000
TYT C17 C12 C13 120.000 3.000
TYT C12 C17 H16 120.000 3.000
TYT C12 C17 C16 120.000 3.000
TYT H16 C17 C16 120.000 3.000
TYT C17 C16 H15 120.000 3.000
TYT C17 C16 C15 120.000 3.000
TYT H15 C16 C15 120.000 3.000
TYT C16 C15 H14 120.000 3.000
TYT C16 C15 C14 120.000 3.000
TYT H14 C15 C14 120.000 3.000
TYT C15 C14 H13 120.000 3.000
TYT C15 C14 C13 120.000 3.000
TYT H13 C14 C13 120.000 3.000
TYT C14 C13 H12 120.000 3.000
TYT C14 C13 C12 120.000 3.000
TYT H12 C13 C12 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
TYT var_1 O3 C5 C6 C7 180.000 20.000 1
TYT var_2 C5 C6 C7 C8 0.000 20.000 1
TYT var_3 C6 C7 O4 H20 0.019 20.000 1
TYT var_4 C6 C7 C8 N2 150.000 20.000 1
TYT var_5 C7 C8 C18 C4 60.000 20.000 3
TYT var_6 C8 C18 C4 C3 60.000 20.000 3
TYT var_7 C18 C4 C5 O3 -150.000 20.000 3
TYT var_8 C18 C4 C3 C1 174.995 20.000 3
TYT var_9 C4 C3 C1 N1 -64.978 20.000 3
TYT var_10 C3 C1 C2 O1 -79.952 20.000 3
TYT var_11 C3 C1 N1 H1 -173.779 20.000 1
TYT CONST_1 C7 C8 N2 C9 0.000 0.000 0
TYT var_12 C8 N2 C9 C11 -177.670 20.000 3
TYT var_13 N2 C9 C10 C11 107.457 20.000 3
TYT var_14 N2 C9 C11 C12 0.011 20.000 3
TYT var_15 C9 C11 C12 C17 -60.278 20.000 1
TYT CONST_2 C11 C12 C13 C14 180.000 0.000 0
TYT CONST_3 C11 C12 C17 C16 180.000 0.000 0
TYT CONST_4 C12 C17 C16 C15 0.000 0.000 0
TYT CONST_5 C17 C16 C15 C14 0.000 0.000 0
TYT CONST_6 C16 C15 C14 C13 0.000 0.000 0
TYT CONST_7 C15 C14 C13 C12 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
TYT chir_01 C1 N1 C2 C3 positiv
TYT chir_02 C4 C3 C5 C18 positiv
TYT chir_03 C9 N2 C10 C11 negativ
TYT chir_04 C11 C9 C10 C12 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
TYT plan-1 N1 0.020
TYT plan-1 C1 0.020
TYT plan-1 H1 0.020
TYT plan-1 H2 0.020
TYT plan-2 C2 0.020
TYT plan-2 C1 0.020
TYT plan-2 O1 0.020
TYT plan-2 O2 0.020
TYT plan-3 C5 0.020
TYT plan-3 C4 0.020
TYT plan-3 O3 0.020
TYT plan-3 C6 0.020
TYT plan-3 H7 0.020
TYT plan-4 C6 0.020
TYT plan-4 C5 0.020
TYT plan-4 C7 0.020
TYT plan-4 H7 0.020
TYT plan-5 C7 0.020
TYT plan-5 C6 0.020
TYT plan-5 O4 0.020
TYT plan-5 C8 0.020
TYT plan-5 H7 0.020
TYT plan-6 C8 0.020
TYT plan-6 C7 0.020
TYT plan-6 N2 0.020
TYT plan-6 C18 0.020
TYT plan-6 C9 0.020
TYT plan-7 C12 0.020
TYT plan-7 C11 0.020
TYT plan-7 C13 0.020
TYT plan-7 C17 0.020
TYT plan-7 C14 0.020
TYT plan-7 C15 0.020
TYT plan-7 C16 0.020
TYT plan-7 H12 0.020
TYT plan-7 H13 0.020
TYT plan-7 H14 0.020
TYT plan-7 H15 0.020
TYT plan-7 H16 0.020
# ------------------------------------------------------
|
