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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
TYQ TYQ '3-AMINO-6-HYDROXY-TYROSINE ' peptide 26 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TYQ
#
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
TYQ N N NH2 0.000 0.000 0.000 0.000
TYQ HN1 H H 0.000 0.985 -0.157 0.180
TYQ HN2 H H 0.000 -0.290 0.338 -0.910
TYQ CA C CH1 0.000 -0.997 -0.259 1.048
TYQ HA H H 0.000 -1.477 0.686 1.337
TYQ CB C CH2 0.000 -2.055 -1.226 0.517
TYQ HB2 H H 0.000 -2.795 -1.418 1.296
TYQ HB3 H H 0.000 -1.578 -2.166 0.231
TYQ CG C CR6 0.000 -2.733 -0.620 -0.683
TYQ CD2 C CR16 0.000 -2.226 -0.844 -1.949
TYQ HD2 H H 0.000 -1.342 -1.456 -2.078
TYQ CE2 C CR6 0.000 -2.849 -0.286 -3.056
TYQ N5 N NH2 0.000 -2.334 -0.514 -4.339
TYQ HN52 H H 0.000 -1.503 -1.087 -4.475
TYQ HN51 H H 0.000 -2.781 -0.110 -5.161
TYQ CZ C CR6 0.000 -3.986 0.499 -2.890
TYQ OH O OH1 0.000 -4.600 1.047 -3.973
TYQ HH H H 0.000 -5.269 0.435 -4.308
TYQ CE1 C CR16 0.000 -4.492 0.722 -1.620
TYQ HE1 H H 0.000 -5.374 1.336 -1.489
TYQ CD1 C CR6 0.000 -3.868 0.158 -0.517
TYQ OZ O OH1 0.000 -4.366 0.376 0.730
TYQ HZ H H 0.000 -5.010 -0.312 0.944
TYQ C C C 0.000 -0.318 -0.865 2.249
TYQ O O OC -0.500 0.705 -1.570 2.100
TYQ OXT O OC -0.500 -0.776 -0.663 3.395
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
TYQ N n/a CA START
TYQ HN1 N . .
TYQ HN2 N . .
TYQ CA N C .
TYQ HA CA . .
TYQ CB CA CG .
TYQ HB2 CB . .
TYQ HB3 CB . .
TYQ CG CB CD2 .
TYQ CD2 CG CE2 .
TYQ HD2 CD2 . .
TYQ CE2 CD2 CZ .
TYQ N5 CE2 HN51 .
TYQ HN52 N5 . .
TYQ HN51 N5 . .
TYQ CZ CE2 CE1 .
TYQ OH CZ HH .
TYQ HH OH . .
TYQ CE1 CZ CD1 .
TYQ HE1 CE1 . .
TYQ CD1 CE1 OZ .
TYQ OZ CD1 HZ .
TYQ HZ OZ . .
TYQ C CA . END
TYQ O C . .
TYQ OXT C . .
TYQ 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
TYQ CA N single 1.450 0.020
TYQ C CA single 1.500 0.020
TYQ CB CA single 1.524 0.020
TYQ HA CA single 1.099 0.020
TYQ O C deloc 1.250 0.020
TYQ OXT C deloc 1.250 0.020
TYQ CG CB single 1.511 0.020
TYQ HB2 CB single 1.092 0.020
TYQ HB3 CB single 1.092 0.020
TYQ CG CD1 double 1.487 0.020
TYQ CD2 CG single 1.390 0.020
TYQ CD1 CE1 single 1.390 0.020
TYQ OZ CD1 single 1.362 0.020
TYQ CE2 CD2 double 1.390 0.020
TYQ HD2 CD2 single 1.083 0.020
TYQ CE1 CZ double 1.390 0.020
TYQ HE1 CE1 single 1.083 0.020
TYQ CZ CE2 single 1.487 0.020
TYQ N5 CE2 single 1.355 0.020
TYQ OH CZ single 1.362 0.020
TYQ HZ OZ single 0.967 0.020
TYQ HH OH single 0.967 0.020
TYQ HN1 N single 1.010 0.020
TYQ HN2 N single 1.010 0.020
TYQ HN51 N5 single 1.010 0.020
TYQ HN52 N5 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
TYQ HN1 N HN2 120.000 3.000
TYQ HN1 N CA 120.000 3.000
TYQ HN2 N CA 120.000 3.000
TYQ N CA HA 109.470 3.000
TYQ N CA CB 109.470 3.000
TYQ N CA C 109.470 3.000
TYQ HA CA CB 108.340 3.000
TYQ HA CA C 108.810 3.000
TYQ CB CA C 109.470 3.000
TYQ CA CB HB2 109.470 3.000
TYQ CA CB HB3 109.470 3.000
TYQ CA CB CG 109.470 3.000
TYQ HB2 CB HB3 107.900 3.000
TYQ HB2 CB CG 109.470 3.000
TYQ HB3 CB CG 109.470 3.000
TYQ CB CG CD2 120.000 3.000
TYQ CB CG CD1 120.000 3.000
TYQ CD2 CG CD1 120.000 3.000
TYQ CG CD2 HD2 120.000 3.000
TYQ CG CD2 CE2 120.000 3.000
TYQ HD2 CD2 CE2 120.000 3.000
TYQ CD2 CE2 N5 120.000 3.000
TYQ CD2 CE2 CZ 120.000 3.000
TYQ N5 CE2 CZ 120.000 3.000
TYQ CE2 N5 HN52 120.000 3.000
TYQ CE2 N5 HN51 120.000 3.000
TYQ HN52 N5 HN51 120.000 3.000
TYQ CE2 CZ OH 120.000 3.000
TYQ CE2 CZ CE1 120.000 3.000
TYQ OH CZ CE1 120.000 3.000
TYQ CZ OH HH 109.470 3.000
TYQ CZ CE1 HE1 120.000 3.000
TYQ CZ CE1 CD1 120.000 3.000
TYQ HE1 CE1 CD1 120.000 3.000
TYQ CE1 CD1 OZ 120.000 3.000
TYQ CE1 CD1 CG 120.000 3.000
TYQ OZ CD1 CG 120.000 3.000
TYQ CD1 OZ HZ 109.470 3.000
TYQ CA C O 118.500 3.000
TYQ CA C OXT 118.500 3.000
TYQ 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
TYQ var_1 HN2 N CA C 175.000 20.000 1
TYQ var_2 N CA CB CG -59.950 20.000 3
TYQ var_3 CA CB CG CD2 90.029 20.000 2
TYQ CONST_1 CB CG CD1 CE1 180.000 0.000 0
TYQ CONST_2 CB CG CD2 CE2 180.000 0.000 0
TYQ CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
TYQ CONST_4 CD2 CE2 N5 HN51 180.000 0.000 0
TYQ CONST_5 CD2 CE2 CZ CE1 0.000 0.000 0
TYQ var_4 CE2 CZ OH HH 90.016 20.000 1
TYQ CONST_6 CE2 CZ CE1 CD1 0.000 0.000 0
TYQ CONST_7 CZ CE1 CD1 OZ 180.000 0.000 0
TYQ var_5 CE1 CD1 OZ HZ 89.951 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
TYQ 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
TYQ plan-1 N 0.020
TYQ plan-1 CA 0.020
TYQ plan-1 HN1 0.020
TYQ plan-1 HN2 0.020
TYQ plan-2 C 0.020
TYQ plan-2 CA 0.020
TYQ plan-2 O 0.020
TYQ plan-2 OXT 0.020
TYQ plan-3 CG 0.020
TYQ plan-3 CB 0.020
TYQ plan-3 CD1 0.020
TYQ plan-3 CD2 0.020
TYQ plan-3 CE1 0.020
TYQ plan-3 CE2 0.020
TYQ plan-3 CZ 0.020
TYQ plan-3 OZ 0.020
TYQ plan-3 HD2 0.020
TYQ plan-3 HE1 0.020
TYQ plan-3 N5 0.020
TYQ plan-3 OH 0.020
TYQ plan-3 HN52 0.020
TYQ plan-3 HN51 0.020
TYQ plan-4 N5 0.020
TYQ plan-4 CE2 0.020
TYQ plan-4 HN51 0.020
TYQ plan-4 HN52 0.020
# ------------------------------------------------------
|
