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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
DBY DBY '3,5 DIBROMOTYROSINE ' peptide 23 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DBY
#
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
DBY N N NH2 0.000 0.000 0.000 0.000
DBY HN1 H H 0.000 1.010 -0.009 -0.084
DBY HN2 H H 0.000 -0.556 0.421 -0.735
DBY CA C CH1 0.000 -0.651 -0.591 1.176
DBY HA H H 0.000 -1.161 0.198 1.747
DBY CB C CH2 0.000 -1.674 -1.634 0.723
DBY HB2 H H 0.000 -2.157 -2.073 1.598
DBY HB3 H H 0.000 -1.166 -2.418 0.157
DBY CG C CR6 0.000 -2.712 -0.974 -0.148
DBY CD2 C CR16 0.000 -3.856 -0.445 0.421
DBY HD2 H H 0.000 -4.007 -0.509 1.492
DBY CE2 C CR6 0.000 -4.806 0.165 -0.375
DBY BR2 BR BR 0.000 -6.368 0.892 0.406
DBY CZ C CR6 0.000 -4.618 0.236 -1.747
DBY OH O OH1 0.000 -5.556 0.829 -2.533
DBY HH H H 0.000 -6.201 0.168 -2.818
DBY CE1 C CR6 0.000 -3.472 -0.301 -2.316
DBY BR1 BR BR 0.000 -3.211 -0.206 -4.187
DBY CD1 C CR16 0.000 -2.522 -0.904 -1.514
DBY HD1 H H 0.000 -1.627 -1.323 -1.958
DBY C C C 0.000 0.386 -1.250 2.048
DBY O O OC -0.500 1.420 -1.733 1.534
DBY OXT O OC -0.500 0.215 -1.313 3.285
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
DBY N n/a CA START
DBY HN1 N . .
DBY HN2 N . .
DBY CA N C .
DBY HA CA . .
DBY CB CA CG .
DBY HB2 CB . .
DBY HB3 CB . .
DBY CG CB CD2 .
DBY CD2 CG CE2 .
DBY HD2 CD2 . .
DBY CE2 CD2 CZ .
DBY BR2 CE2 . .
DBY CZ CE2 CE1 .
DBY OH CZ HH .
DBY HH OH . .
DBY CE1 CZ CD1 .
DBY BR1 CE1 . .
DBY CD1 CE1 HD1 .
DBY HD1 CD1 . .
DBY C CA . END
DBY O C . .
DBY OXT C . .
DBY 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
DBY CA N single 1.450 0.020
DBY C CA single 1.500 0.020
DBY CB CA single 1.524 0.020
DBY HA CA single 1.099 0.020
DBY O C deloc 1.250 0.020
DBY OXT C deloc 1.250 0.020
DBY CG CB single 1.511 0.020
DBY HB2 CB single 1.092 0.020
DBY HB3 CB single 1.092 0.020
DBY CG CD1 double 1.390 0.020
DBY CD2 CG single 1.390 0.020
DBY CD1 CE1 single 1.390 0.020
DBY HD1 CD1 single 1.083 0.020
DBY CE1 CZ double 1.487 0.020
DBY BR1 CE1 single 1.890 0.020
DBY CE2 CD2 double 1.390 0.020
DBY HD2 CD2 single 1.083 0.020
DBY CZ CE2 single 1.487 0.020
DBY BR2 CE2 single 1.890 0.020
DBY OH CZ single 1.362 0.020
DBY HH OH single 0.967 0.020
DBY HN1 N single 1.010 0.020
DBY 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
DBY HN1 N HN2 120.000 3.000
DBY HN1 N CA 120.000 3.000
DBY HN2 N CA 120.000 3.000
DBY N CA HA 109.470 3.000
DBY N CA CB 109.470 3.000
DBY N CA C 109.470 3.000
DBY HA CA CB 108.340 3.000
DBY HA CA C 108.810 3.000
DBY CB CA C 109.470 3.000
DBY CA CB HB2 109.470 3.000
DBY CA CB HB3 109.470 3.000
DBY CA CB CG 109.470 3.000
DBY HB2 CB HB3 107.900 3.000
DBY HB2 CB CG 109.470 3.000
DBY HB3 CB CG 109.470 3.000
DBY CB CG CD2 120.000 3.000
DBY CB CG CD1 120.000 3.000
DBY CD2 CG CD1 120.000 3.000
DBY CG CD2 HD2 120.000 3.000
DBY CG CD2 CE2 120.000 3.000
DBY HD2 CD2 CE2 120.000 3.000
DBY CD2 CE2 BR2 120.000 3.000
DBY CD2 CE2 CZ 120.000 3.000
DBY BR2 CE2 CZ 120.000 3.000
DBY CE2 CZ OH 120.000 3.000
DBY CE2 CZ CE1 120.000 3.000
DBY OH CZ CE1 120.000 3.000
DBY CZ OH HH 109.470 3.000
DBY CZ CE1 BR1 120.000 3.000
DBY CZ CE1 CD1 120.000 3.000
DBY BR1 CE1 CD1 120.000 3.000
DBY CE1 CD1 HD1 120.000 3.000
DBY CE1 CD1 CG 120.000 3.000
DBY HD1 CD1 CG 120.000 3.000
DBY CA C O 118.500 3.000
DBY CA C OXT 118.500 3.000
DBY 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
DBY var_1 HN2 N CA C 175.000 20.000 1
DBY var_2 N CA CB CG -59.979 20.000 3
DBY var_3 CA CB CG CD2 -90.284 20.000 2
DBY CONST_1 CB CG CD1 CE1 180.000 0.000 0
DBY CONST_2 CB CG CD2 CE2 180.000 0.000 0
DBY CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
DBY CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
DBY var_4 CE2 CZ OH HH -89.980 20.000 1
DBY CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
DBY 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
DBY 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
DBY plan-1 N 0.020
DBY plan-1 CA 0.020
DBY plan-1 HN1 0.020
DBY plan-1 HN2 0.020
DBY plan-2 C 0.020
DBY plan-2 CA 0.020
DBY plan-2 O 0.020
DBY plan-2 OXT 0.020
DBY plan-3 CG 0.020
DBY plan-3 CB 0.020
DBY plan-3 CD1 0.020
DBY plan-3 CD2 0.020
DBY plan-3 CE1 0.020
DBY plan-3 CE2 0.020
DBY plan-3 CZ 0.020
DBY plan-3 HD1 0.020
DBY plan-3 BR1 0.020
DBY plan-3 HD2 0.020
DBY plan-3 BR2 0.020
DBY plan-3 OH 0.020
# ------------------------------------------------------
|
