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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
TYI TYI '3,5-DIIODOTYROSINE ' peptide 23 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TYI
#
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
TYI N N NH2 0.000 0.000 0.000 0.000
TYI HN1 H H 0.000 1.004 0.021 -0.135
TYI HN2 H H 0.000 -0.605 0.417 -0.698
TYI CA C CH1 0.000 -0.573 -0.629 1.195
TYI HA H H 0.000 -1.075 0.134 1.806
TYI CB C CH2 0.000 -1.588 -1.693 0.775
TYI HB2 H H 0.000 -2.014 -2.161 1.665
TYI HB3 H H 0.000 -1.089 -2.453 0.170
TYI CG C CR6 0.000 -2.687 -1.049 -0.030
TYI CD2 C CR16 0.000 -3.815 -0.565 0.607
TYI HD2 H H 0.000 -3.909 -0.653 1.682
TYI CE2 C CR6 0.000 -4.821 0.032 -0.128
TYI CZ C CR6 0.000 -4.705 0.133 -1.506
TYI OH O OH1 0.000 -5.696 0.713 -2.233
TYI HH H H 0.000 -6.337 0.039 -2.498
TYI CE1 C CR6 0.000 -3.575 -0.360 -2.143
TYI I1 I I 0.000 -3.394 -0.211 -4.225
TYI CD1 C CR16 0.000 -2.569 -0.951 -1.403
TYI HD1 H H 0.000 -1.687 -1.337 -1.899
TYI I2 I I 0.000 -6.526 0.773 0.836
TYI C C C 0.000 0.526 -1.273 2.001
TYI O O OC -0.500 1.545 -1.717 1.427
TYI OXT O OC -0.500 0.420 -1.363 3.244
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
TYI N n/a CA START
TYI HN1 N . .
TYI HN2 N . .
TYI CA N C .
TYI HA CA . .
TYI CB CA CG .
TYI HB2 CB . .
TYI HB3 CB . .
TYI CG CB CD2 .
TYI CD2 CG CE2 .
TYI HD2 CD2 . .
TYI CE2 CD2 I2 .
TYI CZ CE2 CE1 .
TYI OH CZ HH .
TYI HH OH . .
TYI CE1 CZ CD1 .
TYI I1 CE1 . .
TYI CD1 CE1 HD1 .
TYI HD1 CD1 . .
TYI I2 CE2 . .
TYI C CA . END
TYI O C . .
TYI OXT C . .
TYI 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
TYI CA N single 1.450 0.020
TYI CB CA single 1.524 0.020
TYI C CA single 1.500 0.020
TYI HA CA single 1.099 0.020
TYI CG CB single 1.511 0.020
TYI HB2 CB single 1.092 0.020
TYI HB3 CB single 1.092 0.020
TYI CG CD1 double 1.390 0.020
TYI CD2 CG single 1.390 0.020
TYI CD1 CE1 single 1.390 0.020
TYI HD1 CD1 single 1.083 0.020
TYI CE1 CZ double 1.487 0.020
TYI I1 CE1 single 2.090 0.020
TYI CE2 CD2 double 1.390 0.020
TYI HD2 CD2 single 1.083 0.020
TYI CZ CE2 single 1.487 0.020
TYI I2 CE2 single 2.090 0.020
TYI OH CZ single 1.362 0.020
TYI HH OH single 0.967 0.020
TYI O C deloc 1.250 0.020
TYI OXT C deloc 1.250 0.020
TYI HN1 N single 1.010 0.020
TYI 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
TYI HN1 N HN2 120.000 3.000
TYI HN1 N CA 120.000 3.000
TYI HN2 N CA 120.000 3.000
TYI N CA HA 109.470 3.000
TYI N CA CB 109.470 3.000
TYI N CA C 109.470 3.000
TYI HA CA CB 108.340 3.000
TYI HA CA C 108.810 3.000
TYI CB CA C 109.470 3.000
TYI CA CB HB2 109.470 3.000
TYI CA CB HB3 109.470 3.000
TYI CA CB CG 109.470 3.000
TYI HB2 CB HB3 107.900 3.000
TYI HB2 CB CG 109.470 3.000
TYI HB3 CB CG 109.470 3.000
TYI CB CG CD2 120.000 3.000
TYI CB CG CD1 120.000 3.000
TYI CD2 CG CD1 120.000 3.000
TYI CG CD2 HD2 120.000 3.000
TYI CG CD2 CE2 120.000 3.000
TYI HD2 CD2 CE2 120.000 3.000
TYI CD2 CE2 CZ 120.000 3.000
TYI CD2 CE2 I2 120.000 3.000
TYI CZ CE2 I2 120.000 3.000
TYI CE2 CZ OH 120.000 3.000
TYI CE2 CZ CE1 120.000 3.000
TYI OH CZ CE1 120.000 3.000
TYI CZ OH HH 109.470 3.000
TYI CZ CE1 I1 120.000 3.000
TYI CZ CE1 CD1 120.000 3.000
TYI I1 CE1 CD1 120.000 3.000
TYI CE1 CD1 HD1 120.000 3.000
TYI CE1 CD1 CG 120.000 3.000
TYI HD1 CD1 CG 120.000 3.000
TYI CA C O 118.500 3.000
TYI CA C OXT 118.500 3.000
TYI 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
TYI var_1 HN2 N CA C 175.000 20.000 1
TYI var_2 N CA CB CG -59.944 20.000 3
TYI var_3 CA CB CG CD2 -90.333 20.000 2
TYI CONST_1 CB CG CD1 CE1 180.000 0.000 0
TYI CONST_2 CB CG CD2 CE2 180.000 0.000 0
TYI CONST_3 CG CD2 CE2 I2 180.000 0.000 0
TYI CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
TYI var_4 CE2 CZ OH HH -89.975 20.000 1
TYI CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
TYI 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
TYI chir_01 CA N CB C 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
TYI plan-1 N 0.020
TYI plan-1 CA 0.020
TYI plan-1 HN1 0.020
TYI plan-1 HN2 0.020
TYI plan-2 CG 0.020
TYI plan-2 CB 0.020
TYI plan-2 CD1 0.020
TYI plan-2 CD2 0.020
TYI plan-2 CE1 0.020
TYI plan-2 CE2 0.020
TYI plan-2 CZ 0.020
TYI plan-2 HD1 0.020
TYI plan-2 I1 0.020
TYI plan-2 HD2 0.020
TYI plan-2 I2 0.020
TYI plan-2 OH 0.020
TYI plan-3 C 0.020
TYI plan-3 CA 0.020
TYI plan-3 O 0.020
TYI plan-3 OXT 0.020
# ------------------------------------------------------
|
