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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
TYE TYE '4-[(2S)-2-amino-3-hydroxypropyl]phen' non-polymer 25 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TYE
#
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
TYE OH O OH1 0.000 0.000 0.000 0.000
TYE HOH H H 0.000 0.491 0.180 -0.813
TYE CZ C CR6 0.000 -1.333 0.084 -0.249
TYE CE1 C CR16 0.000 -1.994 1.293 -0.099
TYE HE1 H H 0.000 -1.448 2.174 0.217
TYE CD1 C CR16 0.000 -3.350 1.376 -0.354
TYE HD1 H H 0.000 -3.866 2.321 -0.238
TYE CE2 C CR16 0.000 -2.037 -1.044 -0.649
TYE HE2 H H 0.000 -1.524 -1.991 -0.761
TYE CD2 C CR16 0.000 -3.392 -0.957 -0.903
TYE HD2 H H 0.000 -3.941 -1.836 -1.216
TYE CG C CR6 0.000 -4.047 0.252 -0.757
TYE CB C CH2 0.000 -5.526 0.345 -1.034
TYE HB H H 0.000 -5.799 -0.388 -1.797
TYE HBA H H 0.000 -5.767 1.348 -1.392
TYE CA C CH1 0.000 -6.304 0.059 0.252
TYE HAA H H 0.000 -5.963 0.740 1.045
TYE N N NH2 0.000 -6.071 -1.331 0.667
TYE HNA H H 0.000 -5.654 -1.533 1.568
TYE HN H H 0.000 -6.327 -2.097 0.056
TYE C C CH2 0.000 -7.798 0.274 0.003
TYE H H H 0.000 -8.154 -0.462 -0.721
TYE HA H H 0.000 -7.959 1.279 -0.392
TYE O O OH1 0.000 -8.513 0.122 1.231
TYE HO H H 0.000 -9.457 0.258 1.072
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
TYE OH n/a CZ START
TYE HOH OH . .
TYE CZ OH CE2 .
TYE CE1 CZ CD1 .
TYE HE1 CE1 . .
TYE CD1 CE1 HD1 .
TYE HD1 CD1 . .
TYE CE2 CZ CD2 .
TYE HE2 CE2 . .
TYE CD2 CE2 CG .
TYE HD2 CD2 . .
TYE CG CD2 CB .
TYE CB CG CA .
TYE HB CB . .
TYE HBA CB . .
TYE CA CB C .
TYE HAA CA . .
TYE N CA HN .
TYE HNA N . .
TYE HN N . .
TYE C CA O .
TYE H C . .
TYE HA C . .
TYE O C HO .
TYE HO O . END
TYE 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
TYE O C single 1.432 0.020
TYE C CA single 1.524 0.020
TYE H C single 1.092 0.020
TYE HA C single 1.092 0.020
TYE N CA single 1.450 0.020
TYE HN N single 1.010 0.020
TYE HNA N single 1.010 0.020
TYE HO O single 0.967 0.020
TYE CA CB single 1.524 0.020
TYE HAA CA single 1.099 0.020
TYE CB CG single 1.511 0.020
TYE HB CB single 1.092 0.020
TYE HBA CB single 1.092 0.020
TYE CG CD1 double 1.390 0.020
TYE CG CD2 single 1.390 0.020
TYE CZ OH single 1.362 0.020
TYE HOH OH single 0.967 0.020
TYE CE1 CZ double 1.390 0.020
TYE CE2 CZ single 1.390 0.020
TYE CD1 CE1 single 1.390 0.020
TYE HD1 CD1 single 1.083 0.020
TYE CD2 CE2 double 1.390 0.020
TYE HD2 CD2 single 1.083 0.020
TYE HE1 CE1 single 1.083 0.020
TYE HE2 CE2 single 1.083 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
TYE HOH OH CZ 109.470 3.000
TYE OH CZ CE1 120.000 3.000
TYE OH CZ CE2 120.000 3.000
TYE CE1 CZ CE2 120.000 3.000
TYE CZ CE1 HE1 120.000 3.000
TYE CZ CE1 CD1 120.000 3.000
TYE HE1 CE1 CD1 120.000 3.000
TYE CE1 CD1 HD1 120.000 3.000
TYE CE1 CD1 CG 120.000 3.000
TYE HD1 CD1 CG 120.000 3.000
TYE CZ CE2 HE2 120.000 3.000
TYE CZ CE2 CD2 120.000 3.000
TYE HE2 CE2 CD2 120.000 3.000
TYE CE2 CD2 HD2 120.000 3.000
TYE CE2 CD2 CG 120.000 3.000
TYE HD2 CD2 CG 120.000 3.000
TYE CD2 CG CB 120.000 3.000
TYE CD2 CG CD1 120.000 3.000
TYE CB CG CD1 120.000 3.000
TYE CG CB HB 109.470 3.000
TYE CG CB HBA 109.470 3.000
TYE CG CB CA 109.470 3.000
TYE HB CB HBA 107.900 3.000
TYE HB CB CA 109.470 3.000
TYE HBA CB CA 109.470 3.000
TYE CB CA HAA 108.340 3.000
TYE CB CA N 109.470 3.000
TYE CB CA C 109.470 3.000
TYE HAA CA N 109.470 3.000
TYE HAA CA C 108.340 3.000
TYE N CA C 109.470 3.000
TYE CA N HNA 120.000 3.000
TYE CA N HN 120.000 3.000
TYE HNA N HN 120.000 3.000
TYE CA C H 109.470 3.000
TYE CA C HA 109.470 3.000
TYE CA C O 109.470 3.000
TYE H C HA 107.900 3.000
TYE H C O 109.470 3.000
TYE HA C O 109.470 3.000
TYE C O HO 109.470 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
TYE var_1 HOH OH CZ CE2 90.030 20.000 1
TYE CONST_1 OH CZ CE1 CD1 180.000 0.000 0
TYE CONST_2 CZ CE1 CD1 CG 0.000 0.000 0
TYE CONST_3 OH CZ CE2 CD2 180.000 0.000 0
TYE CONST_4 CZ CE2 CD2 CG 0.000 0.000 0
TYE CONST_5 CE2 CD2 CG CB 180.000 0.000 0
TYE CONST_6 CD2 CG CD1 CE1 0.000 0.000 0
TYE var_2 CD2 CG CB CA 90.009 20.000 2
TYE var_3 CG CB CA C 175.046 20.000 3
TYE var_4 CB CA N HN -60.025 20.000 1
TYE var_5 CB CA C O -174.974 20.000 3
TYE var_6 CA C O HO 179.980 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
TYE 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
TYE plan-1 N 0.020
TYE plan-1 CA 0.020
TYE plan-1 HN 0.020
TYE plan-1 HNA 0.020
TYE plan-2 CG 0.020
TYE plan-2 CB 0.020
TYE plan-2 CD1 0.020
TYE plan-2 CD2 0.020
TYE plan-2 CZ 0.020
TYE plan-2 CE1 0.020
TYE plan-2 CE2 0.020
TYE plan-2 OH 0.020
TYE plan-2 HD1 0.020
TYE plan-2 HD2 0.020
TYE plan-2 HE1 0.020
TYE plan-2 HE2 0.020
# ------------------------------------------------------
|
