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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
DAB DAB '2,4-DIAMINOBUTYRIC ACID ' peptide 17 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DAB
#
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
DAB N N NH2 0.000 0.000 0.000 0.000
DAB HN1 H H 0.000 0.455 -0.628 0.652
DAB HN2 H H 0.000 0.372 0.098 -0.937
DAB CA C CH1 0.000 -1.187 0.761 0.410
DAB HA H H 0.000 -0.953 1.835 0.407
DAB CB C CH2 0.000 -2.331 0.488 -0.566
DAB HB2 H H 0.000 -3.213 1.054 -0.259
DAB HB3 H H 0.000 -2.564 -0.579 -0.562
DAB CG C CH2 0.000 -1.913 0.914 -1.974
DAB HG2 H H 0.000 -1.030 0.349 -2.277
DAB HG3 H H 0.000 -1.679 1.981 -1.976
DAB ND N NH2 0.000 -3.011 0.651 -2.913
DAB HND2 H H 0.000 -3.850 0.176 -2.600
DAB HND1 H H 0.000 -2.938 0.942 -3.881
DAB C C C 0.000 -1.598 0.341 1.797
DAB O O OC -0.500 -1.375 -0.825 2.190
DAB OXT O OC -0.500 -2.164 1.159 2.557
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
DAB N n/a CA START
DAB HN1 N . .
DAB HN2 N . .
DAB CA N C .
DAB HA CA . .
DAB CB CA CG .
DAB HB2 CB . .
DAB HB3 CB . .
DAB CG CB ND .
DAB HG2 CG . .
DAB HG3 CG . .
DAB ND CG HND1 .
DAB HND2 ND . .
DAB HND1 ND . .
DAB C CA . END
DAB O C . .
DAB 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
DAB CA N single 1.450 0.020
DAB C CA single 1.500 0.020
DAB CB CA single 1.524 0.020
DAB HA CA single 1.099 0.020
DAB O C deloc 1.250 0.020
DAB OXT C deloc 1.250 0.020
DAB CG CB single 1.524 0.020
DAB HB2 CB single 1.092 0.020
DAB HB3 CB single 1.092 0.020
DAB ND CG single 1.450 0.020
DAB HG2 CG single 1.092 0.020
DAB HG3 CG single 1.092 0.020
DAB HN1 N single 1.010 0.020
DAB HN2 N single 1.010 0.020
DAB HND1 ND single 1.010 0.020
DAB HND2 ND 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
DAB HN1 N HN2 120.000 3.000
DAB HN1 N CA 120.000 3.000
DAB HN2 N CA 120.000 3.000
DAB N CA HA 109.470 3.000
DAB N CA CB 109.470 3.000
DAB N CA C 109.470 3.000
DAB HA CA CB 108.340 3.000
DAB HA CA C 108.810 3.000
DAB CB CA C 109.470 3.000
DAB CA CB HB2 109.470 3.000
DAB CA CB HB3 109.470 3.000
DAB CA CB CG 111.000 3.000
DAB HB2 CB HB3 107.900 3.000
DAB HB2 CB CG 109.470 3.000
DAB HB3 CB CG 109.470 3.000
DAB CB CG HG2 109.470 3.000
DAB CB CG HG3 109.470 3.000
DAB CB CG ND 109.470 3.000
DAB HG2 CG HG3 107.900 3.000
DAB HG2 CG ND 109.470 3.000
DAB HG3 CG ND 109.470 3.000
DAB CG ND HND2 120.000 3.000
DAB CG ND HND1 120.000 3.000
DAB HND2 ND HND1 120.000 3.000
DAB CA C O 118.500 3.000
DAB CA C OXT 118.500 3.000
DAB 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
DAB var_1 HN2 N CA C 175.000 20.000 1
DAB var_2 N CA CB CG -59.979 20.000 3
DAB var_3 CA CB CG ND 179.961 20.000 3
DAB var_4 CB CG ND HND1 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
DAB 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
DAB plan-1 N 0.020
DAB plan-1 CA 0.020
DAB plan-1 HN1 0.020
DAB plan-1 HN2 0.020
DAB plan-2 C 0.020
DAB plan-2 CA 0.020
DAB plan-2 O 0.020
DAB plan-2 OXT 0.020
DAB plan-3 ND 0.020
DAB plan-3 CG 0.020
DAB plan-3 HND1 0.020
DAB plan-3 HND2 0.020
# ------------------------------------------------------
|
