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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
DBU DBU '(2E)-2-AMINOBUT-2-ENOIC ACID ' non-polymer 13 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DBU
#
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
DBU OXT O OC -0.500 0.000 0.000 0.000
DBU C C C 0.000 -0.695 -0.830 0.626
DBU O O OC -0.500 -0.209 -1.763 1.303
DBU CA C C 0.000 -2.151 -0.546 0.447
DBU N N NH2 0.000 -2.492 0.521 -0.332
DBU H2 H H 0.000 -3.468 0.758 -0.486
DBU H1 H H 0.000 -1.774 1.093 -0.768
DBU CB C C1 0.000 -2.991 -1.383 1.082
DBU HB1 H H 0.000 -2.546 -2.177 1.658
DBU CG C CH3 0.000 -4.486 -1.316 1.064
DBU HG3 H H 0.000 -4.872 -2.217 0.666
DBU HG2 H H 0.000 -4.842 -1.182 2.051
DBU HG1 H H 0.000 -4.793 -0.502 0.462
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
DBU OXT n/a C START
DBU C OXT CA .
DBU O C . .
DBU CA C CB .
DBU N CA H1 .
DBU H2 N . .
DBU H1 N . .
DBU CB CA CG .
DBU HB1 CB . .
DBU CG CB HG1 .
DBU HG3 CG . .
DBU HG2 CG . .
DBU HG1 CG . 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
DBU N CA single 1.332 0.020
DBU H1 N single 1.010 0.020
DBU H2 N single 1.010 0.020
DBU CB CA double 1.340 0.020
DBU CA C single 1.460 0.020
DBU CG CB single 1.510 0.020
DBU HB1 CB single 1.077 0.020
DBU HG1 CG single 1.059 0.020
DBU HG2 CG single 1.059 0.020
DBU HG3 CG single 1.059 0.020
DBU O C deloc 1.250 0.020
DBU C OXT deloc 1.250 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
DBU OXT C O 123.000 3.000
DBU OXT C CA 120.000 3.000
DBU O C CA 120.000 3.000
DBU C CA N 120.000 3.000
DBU C CA CB 120.000 3.000
DBU N CA CB 120.000 3.000
DBU CA N H2 120.000 3.000
DBU CA N H1 120.000 3.000
DBU H2 N H1 120.000 3.000
DBU CA CB HB1 120.000 3.000
DBU CA CB CG 120.500 3.000
DBU HB1 CB CG 120.000 3.000
DBU CB CG HG3 109.470 3.000
DBU CB CG HG2 109.470 3.000
DBU CB CG HG1 109.470 3.000
DBU HG3 CG HG2 109.470 3.000
DBU HG3 CG HG1 109.470 3.000
DBU HG2 CG HG1 109.470 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
DBU var_1 OXT C CA CB -179.981 20.000 1
DBU CONST_1 C CA N H1 0.000 0.000 0
DBU CONST_2 C CA CB CG 179.980 0.000 0
DBU var_2 CA CB CG HG1 0.351 20.000 1
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
DBU plan-1 N 0.020
DBU plan-1 CA 0.020
DBU plan-1 H1 0.020
DBU plan-1 H2 0.020
DBU plan-2 CA 0.020
DBU plan-2 N 0.020
DBU plan-2 CB 0.020
DBU plan-2 C 0.020
DBU plan-2 CG 0.020
DBU plan-2 HB1 0.020
DBU plan-2 H2 0.020
DBU plan-2 H1 0.020
DBU plan-3 C 0.020
DBU plan-3 CA 0.020
DBU plan-3 O 0.020
DBU plan-3 OXT 0.020
# ------------------------------------------------------
|
