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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
TY8 TY8 '2,4-bis(hydroperoxy)-5-hydroxy-L-phe' peptide 27 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TY8
#
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
TY8 N N NH2 0.000 0.000 0.000 0.000
TY8 HN1 H H 0.000 0.960 -0.322 0.043
TY8 HN2 H H 0.000 -0.643 -0.443 -0.646
TY8 CA C CH1 0.000 -0.454 1.098 0.865
TY8 HA H H 0.000 -0.731 1.962 0.245
TY8 CB C CH2 0.000 -1.670 0.640 1.673
TY8 HB H H 0.000 -1.952 1.424 2.379
TY8 HBA H H 0.000 -1.420 -0.270 2.221
TY8 C1 C CR6 0.000 -2.820 0.366 0.739
TY8 C6 C CR16 0.000 -3.763 1.349 0.497
TY8 H6 H H 0.000 -3.672 2.316 0.976
TY8 C5 C CR6 0.000 -4.824 1.097 -0.356
TY8 O5 O OH1 0.000 -5.752 2.064 -0.592
TY8 H4 H H 0.000 -6.465 1.990 0.056
TY8 C4 C CR6 0.000 -4.941 -0.145 -0.971
TY8 O4 O O2 0.000 -5.983 -0.395 -1.809
TY8 O4A O OH1 0.000 -7.168 -0.949 -1.140
TY8 HO4A H H 0.000 -7.988 -1.172 -1.638
TY8 C3 C CR16 0.000 -3.996 -1.129 -0.730
TY8 H3 H H 0.000 -4.085 -2.096 -1.208
TY8 C2 C CR6 0.000 -2.935 -0.873 0.126
TY8 O2 O O2 0.000 -2.006 -1.837 0.364
TY8 O2A O OH1 0.000 -2.326 -2.705 1.505
TY8 HO2A H H 0.000 -1.731 -3.442 1.778
TY8 C C C 0.000 0.657 1.489 1.805
TY8 O O OC -0.500 1.594 0.692 2.032
TY8 OXT O OC -0.500 0.644 2.613 2.354
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
TY8 N n/a CA START
TY8 HN1 N . .
TY8 HN2 N . .
TY8 CA N C .
TY8 HA CA . .
TY8 CB CA C1 .
TY8 HB CB . .
TY8 HBA CB . .
TY8 C1 CB C6 .
TY8 C6 C1 C5 .
TY8 H6 C6 . .
TY8 C5 C6 C4 .
TY8 O5 C5 H4 .
TY8 H4 O5 . .
TY8 C4 C5 C3 .
TY8 O4 C4 O4A .
TY8 O4A O4 HO4A .
TY8 HO4A O4A . .
TY8 C3 C4 C2 .
TY8 H3 C3 . .
TY8 C2 C3 O2 .
TY8 O2 C2 O2A .
TY8 O2A O2 HO2A .
TY8 HO2A O2A . .
TY8 C CA . END
TY8 O C . .
TY8 OXT C . .
TY8 C1 C2 . 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
TY8 C6 C1 single 1.390 0.020
TY8 C1 CB single 1.511 0.020
TY8 C1 C2 double 1.487 0.020
TY8 O2 C2 single 1.370 0.020
TY8 C2 C3 single 1.390 0.020
TY8 C3 C4 double 1.390 0.020
TY8 C4 C5 single 1.487 0.020
TY8 O4 C4 single 1.370 0.020
TY8 O4A O4 single 1.369 0.020
TY8 O5 C5 single 1.362 0.020
TY8 C5 C6 double 1.390 0.020
TY8 C CA single 1.500 0.020
TY8 CA N single 1.450 0.020
TY8 CB CA single 1.524 0.020
TY8 O2A O2 single 1.369 0.020
TY8 O C deloc 1.250 0.020
TY8 OXT C deloc 1.250 0.020
TY8 H3 C3 single 1.083 0.020
TY8 H4 O5 single 0.967 0.020
TY8 H6 C6 single 1.083 0.020
TY8 HA CA single 1.099 0.020
TY8 HB CB single 1.092 0.020
TY8 HBA CB single 1.092 0.020
TY8 HO2A O2A single 0.967 0.020
TY8 HO4A O4A single 0.967 0.020
TY8 HN1 N single 1.010 0.020
TY8 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
TY8 HN1 N HN2 120.000 3.000
TY8 HN1 N CA 120.000 3.000
TY8 HN2 N CA 120.000 3.000
TY8 N CA HA 109.470 3.000
TY8 N CA CB 109.470 3.000
TY8 N CA C 109.470 3.000
TY8 HA CA CB 108.340 3.000
TY8 HA CA C 108.810 3.000
TY8 CB CA C 109.470 3.000
TY8 CA CB HB 109.470 3.000
TY8 CA CB HBA 109.470 3.000
TY8 CA CB C1 109.470 3.000
TY8 HB CB HBA 107.900 3.000
TY8 HB CB C1 109.470 3.000
TY8 HBA CB C1 109.470 3.000
TY8 CB C1 C6 120.000 3.000
TY8 CB C1 C2 120.000 3.000
TY8 C6 C1 C2 120.000 3.000
TY8 C1 C6 H6 120.000 3.000
TY8 C1 C6 C5 120.000 3.000
TY8 H6 C6 C5 120.000 3.000
TY8 C6 C5 O5 120.000 3.000
TY8 C6 C5 C4 120.000 3.000
TY8 O5 C5 C4 120.000 3.000
TY8 C5 O5 H4 109.470 3.000
TY8 C5 C4 O4 120.000 3.000
TY8 C5 C4 C3 120.000 3.000
TY8 O4 C4 C3 120.000 3.000
TY8 C4 O4 O4A 120.000 3.000
TY8 O4 O4A HO4A 120.000 3.000
TY8 C4 C3 H3 120.000 3.000
TY8 C4 C3 C2 120.000 3.000
TY8 H3 C3 C2 120.000 3.000
TY8 C3 C2 O2 120.000 3.000
TY8 C3 C2 C1 120.000 3.000
TY8 O2 C2 C1 120.000 3.000
TY8 C2 O2 O2A 120.000 3.000
TY8 O2 O2A HO2A 120.000 3.000
TY8 CA C O 118.500 3.000
TY8 CA C OXT 118.500 3.000
TY8 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
TY8 var_1 HN2 N CA C 175.000 20.000 1
TY8 var_2 N CA CB C1 -64.970 20.000 3
TY8 var_3 CA CB C1 C6 -94.990 20.000 2
TY8 CONST_1 CB C1 C2 C3 180.000 0.000 0
TY8 CONST_2 CB C1 C6 C5 180.000 0.000 0
TY8 CONST_3 C1 C6 C5 C4 0.000 0.000 0
TY8 var_4 C6 C5 O5 H4 -89.986 20.000 1
TY8 CONST_4 C6 C5 C4 C3 0.000 0.000 0
TY8 var_5 C5 C4 O4 O4A -89.966 20.000 1
TY8 var_6 C4 O4 O4A HO4A 179.984 20.000 1
TY8 CONST_5 C5 C4 C3 C2 0.000 0.000 0
TY8 CONST_6 C4 C3 C2 O2 180.000 0.000 0
TY8 var_7 C3 C2 O2 O2A -90.036 20.000 1
TY8 var_8 C2 O2 O2A HO2A 179.982 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
TY8 chir_01 CA C N CB 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
TY8 plan-1 C 0.020
TY8 plan-1 CA 0.020
TY8 plan-1 O 0.020
TY8 plan-1 OXT 0.020
TY8 plan-2 N 0.020
TY8 plan-2 CA 0.020
TY8 plan-2 HN1 0.020
TY8 plan-2 HN2 0.020
TY8 plan-3 C1 0.020
TY8 plan-3 C2 0.020
TY8 plan-3 C6 0.020
TY8 plan-3 CB 0.020
TY8 plan-3 C3 0.020
TY8 plan-3 C4 0.020
TY8 plan-3 C5 0.020
TY8 plan-3 O2 0.020
TY8 plan-3 H3 0.020
TY8 plan-3 O4 0.020
TY8 plan-3 O5 0.020
TY8 plan-3 H6 0.020
# ------------------------------------------------------
|
