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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
DTY DTY 'D-TYROSINE ' peptide 23 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DTY
#
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
DTY N N NH2 0.000 0.000 0.000 0.000
DTY HN1 H H 0.000 0.746 -0.622 0.272
DTY HN2 H H 0.000 -0.569 0.449 0.702
DTY CA C CH1 0.000 -0.254 0.249 -1.398
DTY HA H H 0.000 -0.193 1.332 -1.569
DTY CB C CH2 0.000 -1.657 -0.221 -1.802
DTY HB2 H H 0.000 -2.331 -0.008 -0.970
DTY HB3 H H 0.000 -1.612 -1.300 -1.966
DTY CG C CR6 0.000 -2.168 0.458 -3.051
DTY CD2 C CR16 0.000 -1.910 -0.111 -4.287
DTY HD2 H H 0.000 -1.347 -1.034 -4.357
DTY CE2 C CR16 0.000 -2.383 0.516 -5.441
DTY HE2 H H 0.000 -2.188 0.079 -6.413
DTY CZ C CR6 0.000 -3.105 1.704 -5.342
DTY OH O OH1 0.000 -3.568 2.315 -6.467
DTY HH H H 0.000 -3.062 3.124 -6.625
DTY CE1 C CR16 0.000 -3.357 2.265 -4.090
DTY HE1 H H 0.000 -3.919 3.188 -4.014
DTY CD1 C CR16 0.000 -2.885 1.638 -2.937
DTY HD1 H H 0.000 -3.077 2.069 -1.962
DTY C C C 0.000 0.793 -0.428 -2.271
DTY O O OC -0.500 1.312 -1.529 -1.982
DTY OXT O OC -0.500 1.094 0.198 -3.311
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
DTY N n/a CA START
DTY HN1 N . .
DTY HN2 N . .
DTY CA N C .
DTY HA CA . .
DTY CB CA CG .
DTY HB2 CB . .
DTY HB3 CB . .
DTY CG CB CD2 .
DTY CD2 CG CE2 .
DTY HD2 CD2 . .
DTY CE2 CD2 CZ .
DTY HE2 CE2 . .
DTY CZ CE2 CE1 .
DTY OH CZ HH .
DTY HH OH . .
DTY CE1 CZ CD1 .
DTY HE1 CE1 . .
DTY CD1 CE1 HD1 .
DTY HD1 CD1 . .
DTY C CA . END
DTY O C . .
DTY OXT C . .
DTY 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
DTY CA N single 1.450 0.020
DTY C CA single 1.500 0.020
DTY CB CA single 1.524 0.020
DTY HA CA single 1.099 0.020
DTY O C deloc 1.250 0.020
DTY OXT C deloc 1.250 0.020
DTY CG CB single 1.511 0.020
DTY HB2 CB single 1.092 0.020
DTY HB3 CB single 1.092 0.020
DTY CG CD1 double 1.390 0.020
DTY CD2 CG single 1.390 0.020
DTY CD1 CE1 single 1.390 0.020
DTY HD1 CD1 single 1.083 0.020
DTY CE2 CD2 double 1.390 0.020
DTY HD2 CD2 single 1.083 0.020
DTY CE1 CZ double 1.390 0.020
DTY HE1 CE1 single 1.083 0.020
DTY CZ CE2 single 1.390 0.020
DTY HE2 CE2 single 1.083 0.020
DTY OH CZ single 1.362 0.020
DTY HH OH single 0.967 0.020
DTY HN1 N single 1.010 0.020
DTY 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
DTY HN1 N HN2 120.000 3.000
DTY HN1 N CA 120.000 3.000
DTY HN2 N CA 120.000 3.000
DTY N CA HA 109.470 3.000
DTY N CA CB 109.470 3.000
DTY N CA C 109.470 3.000
DTY HA CA CB 108.340 3.000
DTY HA CA C 108.810 3.000
DTY CB CA C 109.470 3.000
DTY CA CB HB2 109.470 3.000
DTY CA CB HB3 109.470 3.000
DTY CA CB CG 109.470 3.000
DTY HB2 CB HB3 107.900 3.000
DTY HB2 CB CG 109.470 3.000
DTY HB3 CB CG 109.470 3.000
DTY CB CG CD2 120.000 3.000
DTY CB CG CD1 120.000 3.000
DTY CD2 CG CD1 120.000 3.000
DTY CG CD2 HD2 120.000 3.000
DTY CG CD2 CE2 120.000 3.000
DTY HD2 CD2 CE2 120.000 3.000
DTY CD2 CE2 HE2 120.000 3.000
DTY CD2 CE2 CZ 120.000 3.000
DTY HE2 CE2 CZ 120.000 3.000
DTY CE2 CZ OH 120.000 3.000
DTY CE2 CZ CE1 120.000 3.000
DTY OH CZ CE1 120.000 3.000
DTY CZ OH HH 109.470 3.000
DTY CZ CE1 HE1 120.000 3.000
DTY CZ CE1 CD1 120.000 3.000
DTY HE1 CE1 CD1 120.000 3.000
DTY CE1 CD1 HD1 120.000 3.000
DTY CE1 CD1 CG 120.000 3.000
DTY HD1 CD1 CG 120.000 3.000
DTY CA C O 118.500 3.000
DTY CA C OXT 118.500 3.000
DTY 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
DTY var_1 HN2 N CA C 175.000 20.000 1
DTY var_2 N CA CB CG 158.210 20.000 3
DTY var_3 CA CB CG CD2 89.995 20.000 2
DTY CONST_1 CB CG CD1 CE1 180.000 0.000 0
DTY CONST_2 CB CG CD2 CE2 180.000 0.000 0
DTY CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
DTY CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
DTY var_4 CE2 CZ OH HH -108.788 20.000 1
DTY CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
DTY 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
DTY chir_01 CA N C 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
DTY plan-1 N 0.020
DTY plan-1 CA 0.020
DTY plan-1 HN1 0.020
DTY plan-1 HN2 0.020
DTY plan-2 C 0.020
DTY plan-2 CA 0.020
DTY plan-2 O 0.020
DTY plan-2 OXT 0.020
DTY plan-3 CG 0.020
DTY plan-3 CB 0.020
DTY plan-3 CD1 0.020
DTY plan-3 CD2 0.020
DTY plan-3 CE1 0.020
DTY plan-3 CE2 0.020
DTY plan-3 CZ 0.020
DTY plan-3 HD1 0.020
DTY plan-3 HD2 0.020
DTY plan-3 HE1 0.020
DTY plan-3 HE2 0.020
DTY plan-3 OH 0.020
# ------------------------------------------------------
|
