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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
ABA ABA 'ALPHA-AMINOBUTYRIC ACID ' peptide 15 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ABA
#
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
ABA N N NH2 0.000 0.000 0.000 0.000
ABA HN1 H H 0.000 0.764 -0.090 -0.659
ABA HN2 H H 0.000 0.118 0.585 0.819
ABA CA C CH1 0.000 -1.266 -0.710 -0.230
ABA HA H H 0.000 -1.416 -1.456 0.563
ABA CB C CH2 0.000 -2.422 0.292 -0.212
ABA HB3 H H 0.000 -3.351 -0.220 -0.472
ABA HB2 H H 0.000 -2.228 1.083 -0.940
ABA CG C CH3 0.000 -2.548 0.903 1.185
ABA HG2 H H 0.000 -1.648 1.402 1.439
ABA HG3 H H 0.000 -3.350 1.597 1.201
ABA HG1 H H 0.000 -2.735 0.136 1.894
ABA C C C 0.000 -1.219 -1.401 -1.567
ABA O O OC -0.500 -0.399 -1.029 -2.435
ABA OXT O OC -0.500 -2.001 -2.347 -1.810
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
ABA N n/a CA START
ABA HN1 N . .
ABA HN2 N . .
ABA CA N C .
ABA HA CA . .
ABA CB CA CG .
ABA HB3 CB . .
ABA HB2 CB . .
ABA CG CB HG1 .
ABA HG2 CG . .
ABA HG3 CG . .
ABA HG1 CG . .
ABA C CA . END
ABA O C . .
ABA 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
ABA CA N single 1.450 0.020
ABA C CA single 1.500 0.020
ABA CB CA single 1.524 0.020
ABA HA CA single 1.099 0.020
ABA O C deloc 1.250 0.020
ABA OXT C deloc 1.250 0.020
ABA CG CB single 1.513 0.020
ABA HB3 CB single 1.092 0.020
ABA HB2 CB single 1.092 0.020
ABA HG1 CG single 1.059 0.020
ABA HG3 CG single 1.059 0.020
ABA HG2 CG single 1.059 0.020
ABA HN1 N single 1.010 0.020
ABA 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
ABA HN1 N HN2 120.000 3.000
ABA HN1 N CA 120.000 3.000
ABA HN2 N CA 120.000 3.000
ABA N CA HA 109.470 3.000
ABA N CA CB 109.470 3.000
ABA N CA C 109.470 3.000
ABA HA CA CB 108.340 3.000
ABA HA CA C 108.810 3.000
ABA CB CA C 109.470 3.000
ABA CA CB HB3 109.470 3.000
ABA CA CB HB2 109.470 3.000
ABA CA CB CG 111.000 3.000
ABA HB3 CB HB2 107.900 3.000
ABA HB3 CB CG 109.470 3.000
ABA HB2 CB CG 109.470 3.000
ABA CB CG HG2 109.470 3.000
ABA CB CG HG3 109.470 3.000
ABA CB CG HG1 109.470 3.000
ABA HG2 CG HG3 109.470 3.000
ABA HG2 CG HG1 109.470 3.000
ABA HG3 CG HG1 109.470 3.000
ABA CA C O 118.500 3.000
ABA CA C OXT 118.500 3.000
ABA 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
ABA var_1 HN2 N CA C 175.000 20.000 1
ABA var_2 N CA CB CG -65.014 20.000 3
ABA var_3 CA CB CG HG1 -59.904 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
ABA 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
ABA plan-1 N 0.020
ABA plan-1 CA 0.020
ABA plan-1 HN1 0.020
ABA plan-1 HN2 0.020
ABA plan-2 C 0.020
ABA plan-2 CA 0.020
ABA plan-2 O 0.020
ABA plan-2 OXT 0.020
# ------------------------------------------------------
|
