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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
IOY IOY 'P-IODO-D-PHENYLALANINE ' peptide 22 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IOY
#
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
IOY N N NH2 0.000 0.000 0.000 0.000
IOY HN1 H H 0.000 0.957 0.249 0.221
IOY HN2 H H 0.000 -0.569 0.642 -0.539
IOY CA C CH1 0.000 -0.557 -1.279 0.457
IOY HA H H 0.000 -0.953 -1.835 -0.405
IOY CB C CH2 0.000 -1.686 -1.017 1.457
IOY HB3 H H 0.000 -1.313 -0.391 2.270
IOY HB2 H H 0.000 -2.039 -1.967 1.863
IOY CG C CR6 0.000 -2.822 -0.314 0.759
IOY CD2 C CR16 0.000 -2.857 1.068 0.716
IOY HD2 H H 0.000 -2.070 1.645 1.187
IOY CE2 C CR16 0.000 -3.896 1.713 0.073
IOY HE2 H H 0.000 -3.920 2.795 0.033
IOY CZ C CR6 0.000 -4.905 0.976 -0.520
IOY I1 I I 0.000 -6.484 1.954 -1.490
IOY CE1 C CR16 0.000 -4.872 -0.405 -0.474
IOY HE1 H H 0.000 -5.662 -0.981 -0.938
IOY CD1 C CR16 0.000 -3.830 -1.050 0.166
IOY HD1 H H 0.000 -3.805 -2.132 0.203
IOY C C C 0.000 0.525 -2.090 1.123
IOY OXT O OC -0.500 0.392 -3.327 1.249
IOY O O OC -0.500 1.557 -1.525 1.548
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
IOY N n/a CA START
IOY HN1 N . .
IOY HN2 N . .
IOY CA N C .
IOY HA CA . .
IOY CB CA CG .
IOY HB3 CB . .
IOY HB2 CB . .
IOY CG CB CD2 .
IOY CD2 CG CE2 .
IOY HD2 CD2 . .
IOY CE2 CD2 CZ .
IOY HE2 CE2 . .
IOY CZ CE2 CE1 .
IOY I1 CZ . .
IOY CE1 CZ CD1 .
IOY HE1 CE1 . .
IOY CD1 CE1 HD1 .
IOY HD1 CD1 . .
IOY C CA . END
IOY OXT C . .
IOY O C . .
IOY 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
IOY CG CD1 double 1.390 0.020
IOY CD2 CG single 1.390 0.020
IOY CG CB single 1.511 0.020
IOY CD1 CE1 single 1.390 0.020
IOY HD1 CD1 single 1.083 0.020
IOY CE1 CZ double 1.390 0.020
IOY HE1 CE1 single 1.083 0.020
IOY I1 CZ single 2.090 0.020
IOY CZ CE2 single 1.390 0.020
IOY CE2 CD2 double 1.390 0.020
IOY HE2 CE2 single 1.083 0.020
IOY HD2 CD2 single 1.083 0.020
IOY CB CA single 1.524 0.020
IOY HB3 CB single 1.092 0.020
IOY HB2 CB single 1.092 0.020
IOY CA N single 1.450 0.020
IOY OXT C deloc 1.250 0.020
IOY O C deloc 1.250 0.020
IOY C CA single 1.500 0.020
IOY HA CA single 1.099 0.020
IOY HN1 N single 1.010 0.020
IOY 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
IOY HN1 N HN2 120.000 3.000
IOY HN1 N CA 120.000 3.000
IOY HN2 N CA 120.000 3.000
IOY N CA HA 109.470 3.000
IOY N CA CB 109.470 3.000
IOY N CA C 109.470 3.000
IOY HA CA CB 108.340 3.000
IOY HA CA C 108.810 3.000
IOY CB CA C 109.470 3.000
IOY CA CB HB3 109.470 3.000
IOY CA CB HB2 109.470 3.000
IOY CA CB CG 109.470 3.000
IOY HB3 CB HB2 107.900 3.000
IOY HB3 CB CG 109.470 3.000
IOY HB2 CB CG 109.470 3.000
IOY CB CG CD2 120.000 3.000
IOY CB CG CD1 120.000 3.000
IOY CD2 CG CD1 120.000 3.000
IOY CG CD2 HD2 120.000 3.000
IOY CG CD2 CE2 120.000 3.000
IOY HD2 CD2 CE2 120.000 3.000
IOY CD2 CE2 HE2 120.000 3.000
IOY CD2 CE2 CZ 120.000 3.000
IOY HE2 CE2 CZ 120.000 3.000
IOY CE2 CZ I1 120.000 3.000
IOY CE2 CZ CE1 120.000 3.000
IOY I1 CZ CE1 120.000 3.000
IOY CZ CE1 HE1 120.000 3.000
IOY CZ CE1 CD1 120.000 3.000
IOY HE1 CE1 CD1 120.000 3.000
IOY CE1 CD1 HD1 120.000 3.000
IOY CE1 CD1 CG 120.000 3.000
IOY HD1 CD1 CG 120.000 3.000
IOY CA C OXT 118.500 3.000
IOY CA C O 118.500 3.000
IOY OXT C O 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
IOY var_1 HN2 N CA C 175.000 20.000 1
IOY var_2 N CA CB CG 64.989 20.000 3
IOY var_3 CA CB CG CD2 -90.263 20.000 2
IOY CONST_1 CB CG CD1 CE1 180.000 0.000 0
IOY CONST_2 CB CG CD2 CE2 180.000 0.000 0
IOY CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
IOY CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
IOY CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
IOY 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
IOY chir_01 CA CB N 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
IOY plan-1 CG 0.020
IOY plan-1 CD1 0.020
IOY plan-1 CD2 0.020
IOY plan-1 CB 0.020
IOY plan-1 CE1 0.020
IOY plan-1 CZ 0.020
IOY plan-1 CE2 0.020
IOY plan-1 HD1 0.020
IOY plan-1 HE1 0.020
IOY plan-1 I1 0.020
IOY plan-1 HE2 0.020
IOY plan-1 HD2 0.020
IOY plan-2 N 0.020
IOY plan-2 CA 0.020
IOY plan-2 HN1 0.020
IOY plan-2 HN2 0.020
IOY plan-3 C 0.020
IOY plan-3 OXT 0.020
IOY plan-3 O 0.020
IOY plan-3 CA 0.020
# ------------------------------------------------------
|
