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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
ASX ASX 'ASP/ASN AMBIGUOUS ' non-polymer 19 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ASX
#
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
ASX O O O 0.000 0.000 0.000 0.000
ASX C C C1 0.000 1.124 0.194 -0.331
ASX H H H 0.000 1.939 0.146 0.370
ASX CA C CH1 0.000 1.338 0.502 -1.744
ASX HA H H 0.000 0.533 0.010 -2.308
ASX N N NH2 0.000 1.184 1.950 -1.945
ASX HN2 H H 0.000 0.890 2.544 -1.179
ASX HN1 H H 0.000 1.371 2.364 -2.851
ASX CB C CH2 0.000 2.651 -0.109 -2.214
ASX HB1 H H 0.000 2.743 -1.123 -1.819
ASX HB2 H H 0.000 3.485 0.498 -1.856
ASX CG C CH1 0.000 2.670 -0.152 -3.736
ASX HG H H 0.000 2.364 -1.208 -3.721
ASX XD2 N NH2 0.000 1.530 0.184 -4.370
ASX HD22 H H 0.000 0.723 0.366 -3.820
ASX HD21 H H 0.000 1.542 0.235 -5.361
ASX XD1 N NH2 0.000 3.709 -0.449 -4.355
ASX HD12 H H 0.000 4.514 -0.575 -3.817
ASX HD11 H H 0.000 3.629 -0.531 -5.325
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
ASX O n/a C START
ASX C O CA .
ASX H C . .
ASX CA C CB .
ASX HA CA . .
ASX N CA HN1 .
ASX HN2 N . .
ASX HN1 N . .
ASX CB CA CG .
ASX HB1 CB . .
ASX HB2 CB . .
ASX CG CB XD1 .
ASX HG CG . .
ASX XD2 CG HD21 .
ASX HD22 XD2 . .
ASX HD21 XD2 . .
ASX XD1 CG HD11 .
ASX HD12 XD1 . .
ASX HD11 XD1 . END
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
ASX N CA single 1.450 0.020
ASX CA C single 1.510 0.020
ASX CB CA single 1.524 0.020
ASX HA CA single 1.099 0.020
ASX C O double 1.220 0.020
ASX H C single 1.077 0.020
ASX CG CB single 1.524 0.020
ASX HB1 CB single 1.092 0.020
ASX HB2 CB single 1.092 0.020
ASX XD1 CG single 1.450 0.020
ASX XD2 CG single 1.450 0.020
ASX HG CG single 1.099 0.020
ASX HN1 N single 1.010 0.020
ASX HN2 N single 1.010 0.020
ASX HD11 XD1 single 1.010 0.020
ASX HD12 XD1 single 1.010 0.020
ASX HD21 XD2 single 1.010 0.020
ASX HD22 XD2 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
ASX O C H 123.000 3.000
ASX O C CA 120.500 3.000
ASX H C CA 120.000 3.000
ASX C CA HA 108.810 3.000
ASX C CA N 109.470 3.000
ASX C CA CB 109.470 3.000
ASX HA CA N 109.470 3.000
ASX HA CA CB 108.340 3.000
ASX N CA CB 109.470 3.000
ASX CA N HN2 120.000 3.000
ASX CA N HN1 120.000 3.000
ASX HN2 N HN1 120.000 3.000
ASX CA CB HB1 109.470 3.000
ASX CA CB HB2 109.470 3.000
ASX CA CB CG 111.000 3.000
ASX HB1 CB HB2 107.900 3.000
ASX HB1 CB CG 109.470 3.000
ASX HB2 CB CG 109.470 3.000
ASX CB CG HG 108.340 3.000
ASX CB CG XD2 109.470 3.000
ASX CB CG XD1 109.470 3.000
ASX HG CG XD2 109.470 3.000
ASX HG CG XD1 109.470 3.000
ASX XD2 CG XD1 109.470 3.000
ASX CG XD2 HD22 120.000 3.000
ASX CG XD2 HD21 120.000 3.000
ASX HD22 XD2 HD21 120.000 3.000
ASX CG XD1 HD12 120.000 3.000
ASX CG XD1 HD11 120.000 3.000
ASX HD12 XD1 HD11 120.000 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
ASX var_1 O C CA CB -144.432 20.000 1
ASX var_2 C CA N HN1 175.000 20.000 1
ASX var_3 C CA CB CG 163.160 20.000 3
ASX var_4 CA CB CG XD1 170.581 20.000 3
ASX var_5 CB CG XD2 HD21 175.000 20.000 1
ASX var_6 CB CG XD1 HD11 175.000 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
ASX chir_01 CA N C CB positiv
ASX chir_02 CG CB XD1 XD2 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
ASX plan-1 N 0.020
ASX plan-1 CA 0.020
ASX plan-1 HN1 0.020
ASX plan-1 HN2 0.020
ASX plan-2 C 0.020
ASX plan-2 CA 0.020
ASX plan-2 O 0.020
ASX plan-2 H 0.020
ASX plan-3 XD1 0.020
ASX plan-3 CG 0.020
ASX plan-3 HD11 0.020
ASX plan-3 HD12 0.020
ASX plan-4 XD2 0.020
ASX plan-4 CG 0.020
ASX plan-4 HD21 0.020
ASX plan-4 HD22 0.020
# ------------------------------------------------------
|
