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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
CBA CBA 'N-PYRIDOXYL-2,3-DIHYDROXYASPARTIC AC' non-polymer 39 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CBA
#
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
CBA OD2 O OC -0.500 0.000 0.000 0.000
CBA CG C C 0.000 -0.160 0.530 1.122
CBA OD1 O OC -0.500 0.803 0.620 1.915
CBA CB C CH1 0.000 -1.514 1.059 1.520
CBA HB H H 0.000 -1.825 1.839 0.811
CBA OB O OH1 0.000 -1.442 1.613 2.834
CBA HOB H H 0.000 -1.168 0.927 3.457
CBA CA C CT 0.000 -2.534 -0.080 1.501
CBA OA O OH1 0.000 -2.562 -0.674 0.200
CBA HOA H H 0.000 -2.813 -0.006 -0.453
CBA C C C 0.000 -2.141 -1.121 2.518
CBA OT O OC -0.500 -2.197 -0.853 3.739
CBA O O OC -0.500 -1.762 -2.252 2.142
CBA N N NH1 0.000 -3.865 0.446 1.827
CBA HN H H 0.000 -4.109 1.414 1.979
CBA C4A C CH2 0.000 -4.772 -0.707 1.888
CBA H4A1 H H 0.000 -4.483 -1.352 2.720
CBA H4A2 H H 0.000 -4.709 -1.269 0.954
CBA C4 C CR6 0.000 -6.184 -0.224 2.092
CBA C3 C CR6 0.000 -6.700 -0.045 3.371
CBA O3 O OH1 0.000 -5.937 -0.309 4.464
CBA HO3 H H 0.000 -5.459 0.491 4.723
CBA C2 C CR6 0.000 -8.007 0.394 3.516
CBA C2A C CH3 0.000 -8.581 0.587 4.896
CBA H2A3 H H 0.000 -7.805 0.847 5.568
CBA H2A2 H H 0.000 -9.302 1.362 4.873
CBA H2A1 H H 0.000 -9.039 -0.312 5.217
CBA C5 C CR6 0.000 -7.000 0.058 1.008
CBA C6 C CR16 0.000 -8.291 0.499 1.232
CBA H6 H H 0.000 -8.934 0.722 0.389
CBA N1 N NRD6 0.000 -8.751 0.652 2.458
CBA C5A C CH2 0.000 -6.487 -0.113 -0.398
CBA H5A1 H H 0.000 -6.195 -1.153 -0.554
CBA H5A2 H H 0.000 -5.619 0.533 -0.549
CBA O4P O O2 0.000 -7.514 0.241 -1.326
CBA P P P 0.000 -6.899 0.036 -2.800
CBA O1P O OP -0.666 -6.489 -1.410 -2.979
CBA O2P O OP -0.666 -7.942 0.395 -3.836
CBA O3P O OP -0.666 -5.689 0.928 -2.971
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
CBA OD2 n/a CG START
CBA CG OD2 CB .
CBA OD1 CG . .
CBA CB CG CA .
CBA HB CB . .
CBA OB CB HOB .
CBA HOB OB . .
CBA CA CB N .
CBA OA CA HOA .
CBA HOA OA . .
CBA C CA O .
CBA OT C . .
CBA O C . .
CBA N CA C4A .
CBA HN N . .
CBA C4A N C4 .
CBA H4A1 C4A . .
CBA H4A2 C4A . .
CBA C4 C4A C5 .
CBA C3 C4 C2 .
CBA O3 C3 HO3 .
CBA HO3 O3 . .
CBA C2 C3 C2A .
CBA C2A C2 H2A1 .
CBA H2A3 C2A . .
CBA H2A2 C2A . .
CBA H2A1 C2A . .
CBA C5 C4 C5A .
CBA C6 C5 N1 .
CBA H6 C6 . .
CBA N1 C6 . .
CBA C5A C5 O4P .
CBA H5A1 C5A . .
CBA H5A2 C5A . .
CBA O4P C5A P .
CBA P O4P O3P .
CBA O1P P . .
CBA O2P P . .
CBA O3P P . END
CBA N1 C2 . ADD
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
CBA N1 C2 double 1.350 0.020
CBA N1 C6 single 1.337 0.020
CBA C2A C2 single 1.506 0.020
CBA C2 C3 single 1.487 0.020
CBA H2A1 C2A single 1.059 0.020
CBA H2A2 C2A single 1.059 0.020
CBA H2A3 C2A single 1.059 0.020
CBA O3 C3 single 1.362 0.020
CBA C3 C4 double 1.487 0.020
CBA HO3 O3 single 0.967 0.020
CBA C4 C4A single 1.511 0.020
CBA C5 C4 single 1.487 0.020
CBA C4A N single 1.450 0.020
CBA H4A1 C4A single 1.092 0.020
CBA H4A2 C4A single 1.092 0.020
CBA C5A C5 single 1.511 0.020
CBA C6 C5 double 1.390 0.020
CBA O4P C5A single 1.426 0.020
CBA H5A1 C5A single 1.092 0.020
CBA H5A2 C5A single 1.092 0.020
CBA H6 C6 single 1.083 0.020
CBA O1P P deloc 1.510 0.020
CBA O2P P deloc 1.510 0.020
CBA O3P P deloc 1.510 0.020
CBA P O4P single 1.610 0.020
CBA N CA single 1.450 0.020
CBA HN N single 1.010 0.020
CBA OA CA single 1.432 0.020
CBA CA CB single 1.524 0.020
CBA C CA single 1.507 0.020
CBA HOA OA single 0.967 0.020
CBA OB CB single 1.432 0.020
CBA CB CG single 1.500 0.020
CBA HB CB single 1.099 0.020
CBA HOB OB single 0.967 0.020
CBA O C deloc 1.250 0.020
CBA OT C deloc 1.250 0.020
CBA OD1 CG deloc 1.250 0.020
CBA 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
CBA OD2 CG OD1 123.000 3.000
CBA OD2 CG CB 118.500 3.000
CBA OD1 CG CB 118.500 3.000
CBA CG CB HB 108.810 3.000
CBA CG CB OB 109.470 3.000
CBA CG CB CA 109.470 3.000
CBA HB CB OB 109.470 3.000
CBA HB CB CA 108.340 3.000
CBA OB CB CA 109.470 3.000
CBA CB OB HOB 109.470 3.000
CBA CB CA OA 109.470 3.000
CBA CB CA C 109.470 3.000
CBA CB CA N 110.000 3.000
CBA OA CA C 109.470 3.000
CBA OA CA N 109.500 3.000
CBA C CA N 111.600 3.000
CBA CA OA HOA 109.470 3.000
CBA CA C OT 118.500 3.000
CBA CA C O 118.500 3.000
CBA OT C O 123.000 3.000
CBA CA N HN 118.500 3.000
CBA CA N C4A 120.000 3.000
CBA HN N C4A 118.500 3.000
CBA N C4A H4A1 109.470 3.000
CBA N C4A H4A2 109.470 3.000
CBA N C4A C4 109.500 3.000
CBA H4A1 C4A H4A2 107.900 3.000
CBA H4A1 C4A C4 109.470 3.000
CBA H4A2 C4A C4 109.470 3.000
CBA C4A C4 C3 120.000 3.000
CBA C4A C4 C5 120.000 3.000
CBA C3 C4 C5 120.000 3.000
CBA C4 C3 O3 120.000 3.000
CBA C4 C3 C2 120.000 3.000
CBA O3 C3 C2 120.000 3.000
CBA C3 O3 HO3 109.470 3.000
CBA C3 C2 C2A 120.000 3.000
CBA C3 C2 N1 120.000 3.000
CBA C2A C2 N1 120.000 3.000
CBA C2 C2A H2A3 109.470 3.000
CBA C2 C2A H2A2 109.470 3.000
CBA C2 C2A H2A1 109.470 3.000
CBA H2A3 C2A H2A2 109.470 3.000
CBA H2A3 C2A H2A1 109.470 3.000
CBA H2A2 C2A H2A1 109.470 3.000
CBA C4 C5 C6 120.000 3.000
CBA C4 C5 C5A 120.000 3.000
CBA C6 C5 C5A 120.000 3.000
CBA C5 C6 H6 120.000 3.000
CBA C5 C6 N1 120.000 3.000
CBA H6 C6 N1 120.000 3.000
CBA C6 N1 C2 120.000 3.000
CBA C5 C5A H5A1 109.470 3.000
CBA C5 C5A H5A2 109.470 3.000
CBA C5 C5A O4P 109.470 3.000
CBA H5A1 C5A H5A2 107.900 3.000
CBA H5A1 C5A O4P 109.470 3.000
CBA H5A2 C5A O4P 109.470 3.000
CBA C5A O4P P 120.500 3.000
CBA O4P P O1P 108.200 3.000
CBA O4P P O2P 108.200 3.000
CBA O4P P O3P 108.200 3.000
CBA O1P P O2P 119.900 3.000
CBA O1P P O3P 119.900 3.000
CBA O2P P O3P 119.900 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
CBA var_1 OD2 CG CB CA 59.947 20.000 3
CBA var_2 CG CB OB HOB -60.021 20.000 1
CBA var_3 CG CB CA N -177.354 20.000 1
CBA var_4 CB CA OA HOA -60.055 20.000 1
CBA var_5 CB CA C O -112.205 20.000 1
CBA var_6 CB CA N C4A -175.939 20.000 1
CBA var_7 CA N C4A C4 -174.720 20.000 3
CBA var_8 N C4A C4 C5 90.036 20.000 2
CBA CONST_1 C4A C4 C3 C2 180.000 0.000 0
CBA var_9 C4 C3 O3 HO3 90.058 20.000 1
CBA CONST_2 C4 C3 C2 C2A 180.000 0.000 0
CBA var_10 C3 C2 C2A H2A1 -90.364 20.000 1
CBA CONST_3 C4A C4 C5 C5A 0.000 0.000 0
CBA CONST_4 C4 C5 C6 N1 0.000 0.000 0
CBA CONST_5 C5 C6 N1 C2 0.000 0.000 0
CBA CONST_6 C6 N1 C2 C3 0.000 0.000 0
CBA var_11 C4 C5 C5A O4P -180.000 20.000 2
CBA var_12 C5 C5A O4P P 179.994 20.000 1
CBA var_13 C5A O4P P O3P -59.955 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
CBA chir_01 CA N OA CB negativ
CBA chir_02 CB CA OB CG 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
CBA plan-1 N1 0.020
CBA plan-1 C2 0.020
CBA plan-1 C6 0.020
CBA plan-1 C3 0.020
CBA plan-1 C4 0.020
CBA plan-1 C5 0.020
CBA plan-1 C2A 0.020
CBA plan-1 O3 0.020
CBA plan-1 C4A 0.020
CBA plan-1 C5A 0.020
CBA plan-1 H6 0.020
CBA plan-2 N 0.020
CBA plan-2 C4A 0.020
CBA plan-2 CA 0.020
CBA plan-2 HN 0.020
CBA plan-3 C 0.020
CBA plan-3 CA 0.020
CBA plan-3 O 0.020
CBA plan-3 OT 0.020
CBA plan-4 CG 0.020
CBA plan-4 CB 0.020
CBA plan-4 OD1 0.020
CBA plan-4 OD2 0.020
# ------------------------------------------------------
|
