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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
DBB DBB 'D-ALPHA-AMINOBUTYRIC ACID ' peptide 15 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DBB
#
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
DBB N N NH2 0.000 0.000 0.000 0.000
DBB HN1 H H 0.000 -0.090 0.990 -0.197
DBB HN2 H H 0.000 0.923 -0.403 0.107
DBB CA C CH1 0.000 -1.196 -0.842 0.129
DBB HA H H 0.000 -1.175 -1.362 1.097
DBB CB C CH2 0.000 -1.219 -1.872 -1.002
DBB HB2 H H 0.000 -1.153 -1.357 -1.963
DBB HB3 H H 0.000 -2.151 -2.439 -0.959
DBB CG C CH3 0.000 -0.032 -2.826 -0.849
DBB HG3 H H 0.000 -0.095 -3.327 0.083
DBB HG2 H H 0.000 -0.045 -3.540 -1.633
DBB HG1 H H 0.000 0.875 -2.277 -0.891
DBB C C C 0.000 -2.429 0.020 0.049
DBB O O OC -0.500 -2.365 1.158 -0.465
DBB OXT O OC -0.500 -3.518 -0.403 0.498
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
DBB N n/a CA START
DBB HN1 N . .
DBB HN2 N . .
DBB CA N C .
DBB HA CA . .
DBB CB CA CG .
DBB HB2 CB . .
DBB HB3 CB . .
DBB CG CB HG1 .
DBB HG3 CG . .
DBB HG2 CG . .
DBB HG1 CG . .
DBB C CA . END
DBB O C . .
DBB OXT C . .
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
DBB CA N single 1.450 0.020
DBB C CA single 1.500 0.020
DBB CB CA single 1.524 0.020
DBB O C deloc 1.250 0.020
DBB CG CB single 1.513 0.020
DBB OXT C deloc 1.250 0.020
DBB HA CA single 1.099 0.020
DBB HB2 CB single 1.092 0.020
DBB HB3 CB single 1.092 0.020
DBB HG1 CG single 1.059 0.020
DBB HG2 CG single 1.059 0.020
DBB HG3 CG single 1.059 0.020
DBB HN1 N single 1.010 0.020
DBB 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
DBB HN1 N HN2 120.000 3.000
DBB HN1 N CA 120.000 3.000
DBB HN2 N CA 120.000 3.000
DBB N CA HA 109.470 3.000
DBB N CA CB 109.470 3.000
DBB N CA C 109.470 3.000
DBB HA CA CB 108.340 3.000
DBB HA CA C 108.810 3.000
DBB CB CA C 109.470 3.000
DBB CA CB HB2 109.470 3.000
DBB CA CB HB3 109.470 3.000
DBB CA CB CG 111.000 3.000
DBB HB2 CB HB3 107.900 3.000
DBB HB2 CB CG 109.470 3.000
DBB HB3 CB CG 109.470 3.000
DBB CB CG HG3 109.470 3.000
DBB CB CG HG2 109.470 3.000
DBB CB CG HG1 109.470 3.000
DBB HG3 CG HG2 109.470 3.000
DBB HG3 CG HG1 109.470 3.000
DBB HG2 CG HG1 109.470 3.000
DBB CA C O 118.500 3.000
DBB CA C OXT 118.500 3.000
DBB 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
DBB var_1 HN2 N CA C 175.000 20.000 1
DBB var_2 N CA CB CG 64.926 20.000 3
DBB var_3 CA CB CG HG1 -59.943 20.000 3
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
DBB 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
DBB plan-1 N 0.020
DBB plan-1 CA 0.020
DBB plan-1 HN1 0.020
DBB plan-1 HN2 0.020
DBB plan-2 C 0.020
DBB plan-2 CA 0.020
DBB plan-2 O 0.020
DBB plan-2 OXT 0.020
# ------------------------------------------------------
|
