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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
ASB ASB 'ASPARTIC ACID-4-CARBOXYMETHYL ESTER ' peptide 20 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ASB
#
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
ASB N N NH2 0.000 0.000 0.000 0.000
ASB HN1 H H 0.000 0.779 -0.450 0.466
ASB HN2 H H 0.000 -0.065 -0.041 -1.010
ASB CA C CH1 0.000 -1.025 0.705 0.781
ASB HCA H H 0.000 -0.993 1.777 0.542
ASB CB C CH2 0.000 -2.405 0.147 0.433
ASB HB2 H H 0.000 -3.166 0.672 1.014
ASB HB3 H H 0.000 -2.437 -0.918 0.672
ASB CG C C 0.000 -2.671 0.341 -1.036
ASB OD2 O O -0.500 -1.811 0.892 -1.759
ASB OD1 O O2 -0.500 -3.752 -0.046 -1.534
ASB C2 C CH2 0.000 -4.087 0.113 -2.986
ASB HC21 H H 0.000 -3.324 -0.412 -3.565
ASB HC22 H H 0.000 -4.053 1.178 -3.223
ASB C1 C C 0.000 -5.447 -0.437 -3.328
ASB O1 O OC -0.500 -5.869 -0.378 -4.505
ASB O2 O OC -0.500 -6.155 -0.955 -2.436
ASB C C C 0.000 -0.758 0.510 2.251
ASB O O OC -0.500 -0.204 -0.537 2.653
ASB OXT O OC -0.500 -1.091 1.395 3.070
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
ASB N n/a CA START
ASB HN1 N . .
ASB HN2 N . .
ASB CA N C .
ASB HCA CA . .
ASB CB CA CG .
ASB HB2 CB . .
ASB HB3 CB . .
ASB CG CB OD1 .
ASB OD2 CG . .
ASB OD1 CG C2 .
ASB C2 OD1 C1 .
ASB HC21 C2 . .
ASB HC22 C2 . .
ASB C1 C2 O2 .
ASB O1 C1 . .
ASB O2 C1 . .
ASB C CA . END
ASB O C . .
ASB 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
ASB CA N single 1.450 0.020
ASB C CA single 1.500 0.020
ASB CB CA single 1.524 0.020
ASB HCA CA single 1.099 0.020
ASB O C deloc 1.250 0.020
ASB OXT C deloc 1.250 0.020
ASB CG CB single 1.510 0.020
ASB HB2 CB single 1.092 0.020
ASB HB3 CB single 1.092 0.020
ASB OD1 CG deloc 1.454 0.020
ASB OD2 CG deloc 1.220 0.020
ASB C2 OD1 single 1.426 0.020
ASB C1 C2 single 1.510 0.020
ASB HC21 C2 single 1.092 0.020
ASB HC22 C2 single 1.092 0.020
ASB O1 C1 deloc 1.250 0.020
ASB O2 C1 deloc 1.250 0.020
ASB HN1 N single 1.010 0.020
ASB 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
ASB HN1 N HN2 120.000 3.000
ASB HN1 N CA 120.000 3.000
ASB HN2 N CA 120.000 3.000
ASB N CA HCA 109.470 3.000
ASB N CA CB 109.470 3.000
ASB N CA C 109.470 3.000
ASB HCA CA CB 108.340 3.000
ASB HCA CA C 108.810 3.000
ASB CB CA C 109.470 3.000
ASB CA CB HB2 109.470 3.000
ASB CA CB HB3 109.470 3.000
ASB CA CB CG 109.470 3.000
ASB HB2 CB HB3 107.900 3.000
ASB HB2 CB CG 109.470 3.000
ASB HB3 CB CG 109.470 3.000
ASB CB CG OD2 120.500 3.000
ASB CB CG OD1 120.000 3.000
ASB OD2 CG OD1 119.000 3.000
ASB CG OD1 C2 120.000 3.000
ASB OD1 C2 HC21 109.470 3.000
ASB OD1 C2 HC22 109.470 3.000
ASB OD1 C2 C1 109.470 3.000
ASB HC21 C2 HC22 107.900 3.000
ASB HC21 C2 C1 109.470 3.000
ASB HC22 C2 C1 109.470 3.000
ASB C2 C1 O1 118.500 3.000
ASB C2 C1 O2 118.500 3.000
ASB O1 C1 O2 123.000 3.000
ASB CA C O 118.500 3.000
ASB CA C OXT 118.500 3.000
ASB 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
ASB var_1 HN2 N CA C 175.000 20.000 1
ASB var_2 N CA CB CG -59.907 20.000 3
ASB var_3 CA CB CG OD1 -179.972 20.000 3
ASB var_4 CB CG OD1 C2 -179.988 20.000 1
ASB var_5 CG OD1 C2 C1 179.961 20.000 1
ASB var_6 OD1 C2 C1 O2 -0.055 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
ASB 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
ASB plan-1 N 0.020
ASB plan-1 CA 0.020
ASB plan-1 HN1 0.020
ASB plan-1 HN2 0.020
ASB plan-2 C 0.020
ASB plan-2 CA 0.020
ASB plan-2 O 0.020
ASB plan-2 OXT 0.020
ASB plan-3 CG 0.020
ASB plan-3 CB 0.020
ASB plan-3 OD1 0.020
ASB plan-3 OD2 0.020
ASB plan-4 C1 0.020
ASB plan-4 C2 0.020
ASB plan-4 O1 0.020
ASB plan-4 O2 0.020
# ------------------------------------------------------
|
