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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
ASA ASA 'ASPARTIC ALDEHYDE ' non-polymer 14 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ASA
#
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
ASA OD2 O OC -0.500 0.000 0.000 0.000
ASA CG C C 0.000 -1.235 0.131 -0.154
ASA OD1 O OC -0.500 -1.697 1.197 -0.617
ASA CB C CH2 0.000 -2.164 -0.996 0.216
ASA HB2 H H 0.000 -2.053 -1.225 1.278
ASA HB3 H H 0.000 -1.916 -1.881 -0.373
ASA CA C CH1 0.000 -3.608 -0.580 -0.069
ASA HA H H 0.000 -3.698 -0.265 -1.117
ASA N N NH2 0.000 -3.979 0.536 0.812
ASA H2 H H 0.000 -4.263 1.425 0.419
ASA H H H 0.000 -3.954 0.423 1.819
ASA C C C1 0.000 -4.526 -1.748 0.186
ASA HXT H H 0.000 -4.402 -2.662 -0.372
ASA O O O 0.000 -5.400 -1.660 1.014
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
ASA OD2 n/a CG START
ASA CG OD2 CB .
ASA OD1 CG . .
ASA CB CG CA .
ASA HB2 CB . .
ASA HB3 CB . .
ASA CA CB C .
ASA HA CA . .
ASA N CA H .
ASA H2 N . .
ASA H N . .
ASA C CA O .
ASA HXT C . .
ASA O C . 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
ASA N CA single 1.450 0.020
ASA H N single 1.010 0.020
ASA H2 N single 1.010 0.020
ASA C CA single 1.510 0.020
ASA CA CB single 1.524 0.020
ASA HA CA single 1.099 0.020
ASA O C double 1.220 0.020
ASA HXT C single 1.077 0.020
ASA CB CG single 1.510 0.020
ASA HB2 CB single 1.092 0.020
ASA HB3 CB single 1.092 0.020
ASA OD1 CG deloc 1.250 0.020
ASA CG OD2 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
ASA OD2 CG OD1 123.000 3.000
ASA OD2 CG CB 118.500 3.000
ASA OD1 CG CB 118.500 3.000
ASA CG CB HB2 109.470 3.000
ASA CG CB HB3 109.470 3.000
ASA CG CB CA 109.470 3.000
ASA HB2 CB HB3 107.900 3.000
ASA HB2 CB CA 109.470 3.000
ASA HB3 CB CA 109.470 3.000
ASA CB CA HA 108.340 3.000
ASA CB CA N 109.470 3.000
ASA CB CA C 109.470 3.000
ASA HA CA N 109.470 3.000
ASA HA CA C 108.810 3.000
ASA N CA C 109.470 3.000
ASA CA N H2 120.000 3.000
ASA CA N H 120.000 3.000
ASA H2 N H 120.000 3.000
ASA CA C HXT 120.000 3.000
ASA CA C O 120.500 3.000
ASA HXT C O 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
ASA var_1 OD2 CG CB CA -179.992 20.000 3
ASA var_2 CG CB CA C 175.001 20.000 3
ASA var_3 CB CA N H -59.979 20.000 1
ASA var_4 CB CA C O 120.040 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
ASA 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
ASA plan-1 N 0.020
ASA plan-1 CA 0.020
ASA plan-1 H 0.020
ASA plan-1 H2 0.020
ASA plan-2 C 0.020
ASA plan-2 CA 0.020
ASA plan-2 O 0.020
ASA plan-2 HXT 0.020
ASA plan-3 CG 0.020
ASA plan-3 CB 0.020
ASA plan-3 OD1 0.020
ASA plan-3 OD2 0.020
# ------------------------------------------------------
|
