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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
ASK ASK 'DEHYDROXYMETHYLASPARTIC ACID ' non-polymer 17 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ASK
#
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
ASK O O O 0.000 0.000 0.000 0.000
ASK C C C 0.000 -0.904 -0.551 0.582
ASK CM C CH3 0.000 -0.668 -1.879 1.255
ASK HM3 H H 0.000 -0.356 -2.592 0.535
ASK HM2 H H 0.000 0.085 -1.774 1.993
ASK HM1 H H 0.000 -1.565 -2.210 1.711
ASK CA C CH1 0.000 -2.267 0.088 0.635
ASK HA H H 0.000 -2.662 0.024 1.658
ASK N N NH2 0.000 -2.162 1.498 0.237
ASK H2 H H 0.000 -2.438 2.232 0.879
ASK H H H 0.000 -1.814 1.746 -0.682
ASK CB C CH2 0.000 -3.211 -0.642 -0.323
ASK HB2 H H 0.000 -3.218 -1.708 -0.084
ASK HB3 H H 0.000 -2.865 -0.504 -1.350
ASK CG C C 0.000 -4.603 -0.084 -0.180
ASK OD1 O OC -0.500 -4.825 0.840 0.634
ASK OD2 O OC -0.500 -5.535 -0.543 -0.876
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
ASK O n/a C START
ASK C O CA .
ASK CM C HM1 .
ASK HM3 CM . .
ASK HM2 CM . .
ASK HM1 CM . .
ASK CA C CB .
ASK HA CA . .
ASK N CA H .
ASK H2 N . .
ASK H N . .
ASK CB CA CG .
ASK HB2 CB . .
ASK HB3 CB . .
ASK CG CB OD2 .
ASK OD1 CG . .
ASK OD2 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
ASK N CA single 1.450 0.020
ASK H N single 1.010 0.020
ASK H2 N single 1.010 0.020
ASK CB CA single 1.524 0.020
ASK CA C single 1.500 0.020
ASK HA CA single 1.099 0.020
ASK CG CB single 1.510 0.020
ASK HB2 CB single 1.092 0.020
ASK HB3 CB single 1.092 0.020
ASK OD1 CG deloc 1.250 0.020
ASK OD2 CG deloc 1.250 0.020
ASK C O double 1.220 0.020
ASK CM C single 1.500 0.020
ASK HM1 CM single 1.059 0.020
ASK HM2 CM single 1.059 0.020
ASK HM3 CM single 1.059 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
ASK O C CM 123.000 3.000
ASK O C CA 120.500 3.000
ASK CM C CA 120.000 3.000
ASK C CM HM3 109.470 3.000
ASK C CM HM2 109.470 3.000
ASK C CM HM1 109.470 3.000
ASK HM3 CM HM2 109.470 3.000
ASK HM3 CM HM1 109.470 3.000
ASK HM2 CM HM1 109.470 3.000
ASK C CA HA 108.810 3.000
ASK C CA N 109.470 3.000
ASK C CA CB 109.470 3.000
ASK HA CA N 109.470 3.000
ASK HA CA CB 108.340 3.000
ASK N CA CB 109.470 3.000
ASK CA N H2 120.000 3.000
ASK CA N H 120.000 3.000
ASK H2 N H 120.000 3.000
ASK CA CB HB2 109.470 3.000
ASK CA CB HB3 109.470 3.000
ASK CA CB CG 109.470 3.000
ASK HB2 CB HB3 107.900 3.000
ASK HB2 CB CG 109.470 3.000
ASK HB3 CB CG 109.470 3.000
ASK CB CG OD1 118.500 3.000
ASK CB CG OD2 118.500 3.000
ASK OD1 CG OD2 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
ASK var_1 O C CM HM1 179.953 20.000 1
ASK var_2 O C CA CB 105.006 20.000 3
ASK var_3 C CA N H 59.959 20.000 1
ASK var_4 C CA CB CG 174.975 20.000 3
ASK var_5 CA CB CG OD2 -179.988 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
ASK chir_01 CA N CB C 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
ASK plan-1 N 0.020
ASK plan-1 CA 0.020
ASK plan-1 H 0.020
ASK plan-1 H2 0.020
ASK plan-2 CG 0.020
ASK plan-2 CB 0.020
ASK plan-2 OD1 0.020
ASK plan-2 OD2 0.020
ASK plan-3 C 0.020
ASK plan-3 CA 0.020
ASK plan-3 O 0.020
ASK plan-3 CM 0.020
# ------------------------------------------------------
|
