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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
CAB CAB '4,4-dihydroxy-5-oxo-L-norvaline ' peptide 19 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CAB
#
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
CAB N N NH2 0.000 0.000 0.000 0.000
CAB HN1 H H 0.000 0.913 0.013 0.440
CAB HN2 H H 0.000 -0.323 -0.849 -0.449
CAB CA C CH1 0.000 -0.847 1.201 0.014
CAB H4 H H 0.000 -0.982 1.565 -1.014
CAB C3 C CH2 0.000 -2.211 0.856 0.616
CAB H3 H H 0.000 -2.804 1.767 0.718
CAB H3A H H 0.000 -2.069 0.403 1.599
CAB C2 C CT 0.000 -2.940 -0.129 -0.301
CAB O5 O OH1 0.000 -2.998 0.408 -1.624
CAB H9 H H 0.000 -3.475 1.248 -1.610
CAB O4 O OH1 0.000 -2.234 -1.372 -0.322
CAB H8 H H 0.000 -2.194 -1.735 0.573
CAB C1 C C1 0.000 -4.338 -0.354 0.213
CAB H1 H H 0.000 -5.020 0.476 0.299
CAB O1 O O 0.000 -4.694 -1.463 0.528
CAB C C C 0.000 -0.187 2.272 0.844
CAB O O OC -0.500 0.692 1.964 1.678
CAB OXT O OC -0.500 -0.520 3.469 0.699
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
CAB N n/a CA START
CAB HN1 N . .
CAB HN2 N . .
CAB CA N C .
CAB H4 CA . .
CAB C3 CA C2 .
CAB H3 C3 . .
CAB H3A C3 . .
CAB C2 C3 C1 .
CAB O5 C2 H9 .
CAB H9 O5 . .
CAB O4 C2 H8 .
CAB H8 O4 . .
CAB C1 C2 O1 .
CAB H1 C1 . .
CAB O1 C1 . .
CAB C CA . END
CAB O C . .
CAB 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
CAB O1 C1 double 1.220 0.020
CAB H1 C1 single 1.077 0.020
CAB C1 C2 single 1.510 0.020
CAB O4 C2 single 1.432 0.020
CAB O5 C2 single 1.432 0.020
CAB C2 C3 single 1.524 0.020
CAB H3 C3 single 1.092 0.020
CAB H3A C3 single 1.092 0.020
CAB C3 CA single 1.524 0.020
CAB H4 CA single 1.099 0.020
CAB CA N single 1.450 0.020
CAB O C deloc 1.250 0.020
CAB C CA single 1.500 0.020
CAB OXT C deloc 1.250 0.020
CAB H8 O4 single 0.967 0.020
CAB H9 O5 single 0.967 0.020
CAB HN1 N single 1.010 0.020
CAB 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
CAB HN1 N HN2 120.000 3.000
CAB HN1 N CA 120.000 3.000
CAB HN2 N CA 120.000 3.000
CAB N CA H4 109.470 3.000
CAB N CA C3 109.470 3.000
CAB N CA C 109.470 3.000
CAB H4 CA C3 108.340 3.000
CAB H4 CA C 108.810 3.000
CAB C3 CA C 109.470 3.000
CAB CA C3 H3 109.470 3.000
CAB CA C3 H3A 109.470 3.000
CAB CA C3 C2 111.000 3.000
CAB H3 C3 H3A 107.900 3.000
CAB H3 C3 C2 109.470 3.000
CAB H3A C3 C2 109.470 3.000
CAB C3 C2 O5 109.470 3.000
CAB C3 C2 O4 109.470 3.000
CAB C3 C2 C1 109.470 3.000
CAB O5 C2 O4 109.470 3.000
CAB O5 C2 C1 109.470 3.000
CAB O4 C2 C1 109.470 3.000
CAB C2 O5 H9 109.470 3.000
CAB C2 O4 H8 109.470 3.000
CAB C2 C1 H1 120.000 3.000
CAB C2 C1 O1 120.500 3.000
CAB H1 C1 O1 123.000 3.000
CAB CA C O 118.500 3.000
CAB CA C OXT 118.500 3.000
CAB 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
CAB var_1 HN2 N CA C 175.000 20.000 1
CAB var_2 N CA C3 C2 -65.538 20.000 3
CAB var_3 CA C3 C2 C1 -173.945 20.000 1
CAB var_4 C3 C2 O5 H9 -60.089 20.000 1
CAB var_5 C3 C2 O4 H8 60.063 20.000 1
CAB var_6 C3 C2 C1 O1 -120.024 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
CAB chir_01 C2 C1 C3 O4 negativ
CAB chir_02 CA C3 N C 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
CAB plan-1 C1 0.020
CAB plan-1 O1 0.020
CAB plan-1 C2 0.020
CAB plan-1 H1 0.020
CAB plan-2 N 0.020
CAB plan-2 CA 0.020
CAB plan-2 HN1 0.020
CAB plan-2 HN2 0.020
CAB plan-3 C 0.020
CAB plan-3 CA 0.020
CAB plan-3 O 0.020
CAB plan-3 OXT 0.020
# ------------------------------------------------------
|
