data_MD_SNFG
#
_pdbx_database_status.entry_id MD_SNFG
_pdbx_database_status.status_code .
_pdbx_database_status.status_code_sf ?
_pdbx_database_status.status_code_mr ?
_pdbx_database_status.status_code_cs ?
_pdbx_database_status.recvd_initial_deposition_date ?
_pdbx_database_status.status_code_nmr_data ?
_pdbx_database_status.deposit_site ?
_pdbx_database_status.process_site ?
_pdbx_database_status.SG_entry ?
_pdbx_database_status.pdb_format_compatible Y
_pdbx_database_status.methods_development_category ?
#
loop_
_entity.id
_entity.type
_entity.src_method
_entity.pdbx_description
_entity.formula_weight
_entity.pdbx_number_of_molecules
_entity.pdbx_ec
_entity.pdbx_mutation
_entity.pdbx_fragment
_entity.details
1 branched man "alpha-D-xylopyranose-(1-2)-[alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-beta-D-glucopyranose" 1026.938 1 ? ? ? ?
2 non-polymer syn ? ? 1 ? ? ? ?
#
_pdbx_nonpoly_scheme.asym_id B
_pdbx_nonpoly_scheme.entity_id 2
_pdbx_nonpoly_scheme.mon_id ROH
_pdbx_nonpoly_scheme.ndb_seq_num 1
_pdbx_nonpoly_scheme.pdb_seq_num 1
_pdbx_nonpoly_scheme.auth_seq_num 1
_pdbx_nonpoly_scheme.pdb_mon_id ROH
_pdbx_nonpoly_scheme.auth_mon_id ROH
_pdbx_nonpoly_scheme.pdb_strand_id ?
_pdbx_nonpoly_scheme.pdb_ins_code .
#
loop_
_chem_comp.id
_chem_comp.type
_chem_comp.mon_nstd_flag
_chem_comp.name
_chem_comp.pdbx_synonyms
_chem_comp.formula
_chem_comp.formula_weight
FUC "L-saccharide, alpha linking" . alpha-L-fucopyranose "alpha-L-fucose; 6-deoxy-alpha-L-galactopyranose; L-fucose; fucose" "C6 H12 O5" 164.156
MAN "D-saccharide, alpha linking" . alpha-D-mannopyranose "alpha-D-mannose; D-mannose; mannose" "C6 H12 O6" 180.156
NAG "D-saccharide, beta linking" . 2-acetamido-2-deoxy-beta-D-glucopyranose "N-acetyl-beta-D-glucosamine; 2-acetamido-2-deoxy-beta-D-glucose; 2-acetamido-2-deoxy-D-glucose; 2-acetamido-2-deoxy-glucose; N-ACETYL-D-GLUCOSAMINE" "C8 H15 N O6" 221.208
ROH non-polymer . "UNKNOWN LIGAND" ? ? ?
XYS "D-saccharide, alpha linking" . alpha-D-xylopyranose "alpha-D-xylose; D-xylose; xylose; XYLOPYRANOSE" "C5 H10 O5" 150.130
#
loop_
_struct_conn.id
_struct_conn.conn_type_id
_struct_conn.pdbx_leaving_atom_flag
_struct_conn.pdbx_PDB_id
_struct_conn.ptnr1_label_asym_id
_struct_conn.ptnr1_label_comp_id
_struct_conn.ptnr1_label_seq_id
_struct_conn.ptnr1_label_atom_id
_struct_conn.pdbx_ptnr1_label_alt_id
_struct_conn.pdbx_ptnr1_PDB_ins_code
_struct_conn.pdbx_ptnr1_standard_comp_id
_struct_conn.ptnr1_symmetry
_struct_conn.ptnr2_label_asym_id
_struct_conn.ptnr2_label_comp_id
_struct_conn.ptnr2_label_seq_id
_struct_conn.ptnr2_label_atom_id
_struct_conn.pdbx_ptnr2_label_alt_id
_struct_conn.pdbx_ptnr2_PDB_ins_code
_struct_conn.ptnr1_auth_asym_id
_struct_conn.ptnr1_auth_comp_id
_struct_conn.ptnr1_auth_seq_id
_struct_conn.ptnr2_auth_asym_id
_struct_conn.ptnr2_auth_comp_id
_struct_conn.ptnr2_auth_seq_id
_struct_conn.ptnr2_symmetry
_struct_conn.pdbx_ptnr3_label_atom_id
_struct_conn.pdbx_ptnr3_label_seq_id
_struct_conn.pdbx_ptnr3_label_comp_id
_struct_conn.pdbx_ptnr3_label_asym_id
_struct_conn.pdbx_ptnr3_label_alt_id
_struct_conn.pdbx_ptnr3_PDB_ins_code
_struct_conn.details
_struct_conn.pdbx_dist_value
_struct_conn.pdbx_value_order
_struct_conn.pdbx_role
covale1 covale both ? A NAG . O4 ? ? ? 1_555 A NAG . C1 ? ? ? NAG 1 ? NAG 2 1_555 ? ? ? ? ? ? ? 1.455 sing ?
covale2 covale both ? A NAG . O3 ? ? ? 1_555 A FUC . C1 ? ? ? NAG 1 ? FUC 6 1_555 ? ? ? ? ? ? ? 1.546 sing ?
covale3 covale both ? A NAG . O4 ? ? ? 1_555 A MAN . C1 ? ? ? NAG 2 ? MAN 3 1_555 ? ? ? ? ? ? ? 1.503 sing ?
covale4 covale both ? A MAN . O2 ? ? ? 1_555 A XYS . C1 ? ? ? MAN 3 ? XYS 4 1_555 ? ? ? ? ? ? ? 1.495 sing ?
covale5 covale both ? A MAN . O3 ? ? ? 1_555 A MAN . C1 ? ? ? MAN 3 ? MAN 5 1_555 ? ? ? ? ? ? ? 1.439 sing ?
#
loop_
_struct_asym.id
_struct_asym.pdbx_blank_PDB_chainid_flag
_struct_asym.pdbx_modified
_struct_asym.entity_id
_struct_asym.details
A N N 1 ?
B N N 2 ?
#
_atom_sites.entry_id MD_SNFG
_atom_sites.fract_transf_matrix[1][1] 1.000000
_atom_sites.fract_transf_matrix[1][2] 0.000000
_atom_sites.fract_transf_matrix[1][3] 0.000000
_atom_sites.fract_transf_matrix[2][1] 0.000000
_atom_sites.fract_transf_matrix[2][2] 1.000000
_atom_sites.fract_transf_matrix[2][3] 0.000000
_atom_sites.fract_transf_matrix[3][1] 0.000000
_atom_sites.fract_transf_matrix[3][2] 0.000000
_atom_sites.fract_transf_matrix[3][3] 1.000000
_atom_sites.fract_transf_vector[1] 0.00000
_atom_sites.fract_transf_vector[2] 0.00000
_atom_sites.fract_transf_vector[3] 0.00000
#
_pdbx_validate_close_contact.id 1
_pdbx_validate_close_contact.PDB_model_num 1
_pdbx_validate_close_contact.auth_atom_id_1 O1
_pdbx_validate_close_contact.auth_asym_id_1 .
_pdbx_validate_close_contact.auth_comp_id_1 ROH
_pdbx_validate_close_contact.auth_seq_id_1 1
_pdbx_validate_close_contact.PDB_ins_code_1 ?
_pdbx_validate_close_contact.label_alt_id_1 ?
_pdbx_validate_close_contact.auth_atom_id_2 C1
_pdbx_validate_close_contact.auth_asym_id_2 .
_pdbx_validate_close_contact.auth_comp_id_2 NAG
_pdbx_validate_close_contact.auth_seq_id_2 1
_pdbx_validate_close_contact.PDB_ins_code_2 ?
_pdbx_validate_close_contact.label_alt_id_2 ?
_pdbx_validate_close_contact.dist 1.44
#
loop_
_pdbx_validate_chiral.id
_pdbx_validate_chiral.PDB_model_num
_pdbx_validate_chiral.auth_atom_id
_pdbx_validate_chiral.label_alt_id
_pdbx_validate_chiral.auth_asym_id
_pdbx_validate_chiral.auth_comp_id
_pdbx_validate_chiral.auth_seq_id
_pdbx_validate_chiral.PDB_ins_code
_pdbx_validate_chiral.details
_pdbx_validate_chiral.omega
1 1 C1 ? . MAN 3 ? "WRONG HAND" .
2 1 C1 ? . XYS 4 ? "WRONG HAND" .
3 1 C1 ? . FUC 6 ? "WRONG HAND" .
#
loop_
_pdbx_unobs_or_zero_occ_atoms.id
_pdbx_unobs_or_zero_occ_atoms.PDB_model_num
_pdbx_unobs_or_zero_occ_atoms.polymer_flag
_pdbx_unobs_or_zero_occ_atoms.occupancy_flag
_pdbx_unobs_or_zero_occ_atoms.auth_asym_id
_pdbx_unobs_or_zero_occ_atoms.auth_comp_id
_pdbx_unobs_or_zero_occ_atoms.auth_seq_id
_pdbx_unobs_or_zero_occ_atoms.PDB_ins_code
_pdbx_unobs_or_zero_occ_atoms.auth_atom_id
_pdbx_unobs_or_zero_occ_atoms.label_alt_id
_pdbx_unobs_or_zero_occ_atoms.label_asym_id
_pdbx_unobs_or_zero_occ_atoms.label_comp_id
_pdbx_unobs_or_zero_occ_atoms.label_seq_id
_pdbx_unobs_or_zero_occ_atoms.label_atom_id
1 1 N 1 . NAG 1 ? C7 ? A NAG 1 C7
2 1 N 1 . NAG 1 ? C8 ? A NAG 1 C8
3 1 N 1 . NAG 1 ? O1 ? A NAG 1 O1
4 1 N 1 . NAG 1 ? O7 ? A NAG 1 O7
5 1 N 1 . NAG 2 ? C7 ? A NAG 2 C7
6 1 N 1 . NAG 2 ? C8 ? A NAG 2 C8
7 1 N 1 . NAG 2 ? O7 ? A NAG 2 O7
#
loop_
_atom_type.symbol
C
H
N
O
#
_entry.id MD_SNFG
#
loop_
_pdbx_branch_scheme.asym_id
_pdbx_branch_scheme.entity_id
_pdbx_branch_scheme.mon_id
_pdbx_branch_scheme.num
_pdbx_branch_scheme.pdb_asym_id
_pdbx_branch_scheme.pdb_mon_id
_pdbx_branch_scheme.pdb_seq_num
_pdbx_branch_scheme.auth_asym_id
_pdbx_branch_scheme.auth_mon_id
_pdbx_branch_scheme.auth_seq_num
_pdbx_branch_scheme.hetero
A 1 NAG 1 . NAG 1 ? NAG 2 n
A 1 NAG 2 . NAG 2 ? NAG 4 n
A 1 MAN 3 . MAN 3 ? MAN 5 n
A 1 XYS 4 . XYS 4 ? XYS 6 n
A 1 MAN 5 . MAN 5 ? MAN 7 n
A 1 FUC 6 . FUC 6 ? FUC 3 n
#
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
FUC "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LFucpa
FUC "COMMON NAME" GMML 1.0 a-L-fucopyranose
FUC "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-L-Fucp
FUC "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Fuc
MAN "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DManpa
MAN "COMMON NAME" GMML 1.0 a-D-mannopyranose
MAN "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Manp
MAN "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Man
NAG "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGlcpNAcb
NAG "COMMON NAME" GMML 1.0 N-acetyl-b-D-glucopyranosamine
NAG "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-GlcpNAc
NAG "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 GlcNAc
XYS "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DXylpa
XYS "COMMON NAME" GMML 1.0 a-D-xylopyranose
XYS "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Xylp
XYS "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Xyl
#
_pdbx_entity_branch.entity_id 1
_pdbx_entity_branch.type oligosaccharide
#
_pdbx_entity_branch_descriptor.ordinal 1
_pdbx_entity_branch_descriptor.entity_id 1
_pdbx_entity_branch_descriptor.descriptor "DXylpa1-2[DManpa1-3]DManpa1-4DGlcpNAcb1-4[LFucpa1-3]DGlcpNAcb1-ROH"
_pdbx_entity_branch_descriptor.type "Glycam Condensed Sequence"
_pdbx_entity_branch_descriptor.program GMML
_pdbx_entity_branch_descriptor.program_version 1.0
#
loop_
_pdbx_entity_branch_link.link_id
_pdbx_entity_branch_link.entity_id
_pdbx_entity_branch_link.entity_branch_list_num_1
_pdbx_entity_branch_link.comp_id_1
_pdbx_entity_branch_link.atom_id_1
_pdbx_entity_branch_link.leaving_atom_id_1
_pdbx_entity_branch_link.entity_branch_list_num_2
_pdbx_entity_branch_link.comp_id_2
_pdbx_entity_branch_link.atom_id_2
_pdbx_entity_branch_link.leaving_atom_id_2
_pdbx_entity_branch_link.value_order
_pdbx_entity_branch_link.details
1 1 2 NAG C1 O1 1 NAG O4 HO4 sing ?
2 1 3 MAN C1 O1 2 NAG O4 HO4 sing ?
3 1 4 XYS C1 O1 3 MAN O2 HO2 sing ?
4 1 5 MAN C1 O1 3 MAN O3 HO3 sing ?
5 1 6 FUC C1 O1 1 NAG O3 HO3 sing ?
#
loop_
_pdbx_entity_branch_list.entity_id
_pdbx_entity_branch_list.comp_id
_pdbx_entity_branch_list.num
_pdbx_entity_branch_list.hetero
1 NAG 1 n
1 NAG 2 n
1 MAN 3 n
1 XYS 4 n
1 MAN 5 n
1 FUC 6 n
#
_pdbx_entity_nonpoly.entity_id 2
_pdbx_entity_nonpoly.name ?
_pdbx_entity_nonpoly.comp_id ROH
#
_struct_conn_type.id covale
_struct_conn_type.criteria ?
_struct_conn_type.reference ?
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_comp_id
_atom_site.auth_asym_id
_atom_site.auth_atom_id
_atom_site.pdbx_PDB_model_num
HETATM 1 C C1 . NAG A 1 . ? 9.710 14.480 20.200 1.00 0.00 ? 1 NAG ? C1 1
HETATM 2 C C2 . NAG A 1 . ? 10.660 15.680 20.160 1.00 0.00 ? 1 NAG ? C2 1
HETATM 3 C C3 . NAG A 1 . ? 11.890 15.190 19.320 1.00 0.00 ? 1 NAG ? C3 1
HETATM 4 C C4 . NAG A 1 . ? 12.550 13.920 19.880 1.00 0.00 ? 1 NAG ? C4 1
HETATM 5 C C5 . NAG A 1 . ? 11.500 12.800 19.980 1.00 0.00 ? 1 NAG ? C5 1
HETATM 6 C C6 . NAG A 1 . ? 12.010 11.490 20.590 1.00 0.00 ? 1 NAG ? C6 1
HETATM 7 N N2 . NAG A 1 . ? 10.020 16.800 19.460 1.00 0.00 ? 1 NAG ? N2 1
HETATM 8 O O3 . NAG A 1 . ? 12.940 16.270 19.430 1.00 0.00 ? 1 NAG ? O3 1
HETATM 9 O O4 . NAG A 1 . ? 13.650 13.600 18.970 1.00 0.00 ? 1 NAG ? O4 1
HETATM 10 O O5 . NAG A 1 . ? 10.410 13.320 20.820 1.00 0.00 ? 1 NAG ? O5 1
HETATM 11 O O6 . NAG A 1 . ? 10.960 10.530 20.640 1.00 0.00 ? 1 NAG ? O6 1
HETATM 12 H H1 . NAG A 1 . ? 9.350 14.100 19.250 1.00 0.00 ? 1 NAG ? H1 1
HETATM 13 H H2 . NAG A 1 . ? 11.040 16.000 21.130 1.00 0.00 ? 1 NAG ? H2 1
HETATM 14 H H3 . NAG A 1 . ? 11.500 14.980 18.330 1.00 0.00 ? 1 NAG ? H3 1
HETATM 15 H H4 . NAG A 1 . ? 12.890 14.210 20.880 1.00 0.00 ? 1 NAG ? H4 1
HETATM 16 H H5 . NAG A 1 . ? 11.080 12.570 19.000 1.00 0.00 ? 1 NAG ? H5 1
HETATM 17 H H61 . NAG A 1 . ? 12.880 11.040 20.110 1.00 0.00 ? 1 NAG ? H61 1
HETATM 18 H H62 . NAG A 1 . ? 12.350 11.740 21.600 1.00 0.00 ? 1 NAG ? H62 1
HETATM 19 H H6O . NAG A 1 . ? 10.370 10.750 21.360 1.00 0.00 ? 1 NAG ? H6O 1
HETATM 20 H H2N . NAG A 1 . ? 9.860 16.710 18.470 1.00 0.00 ? 1 NAG ? H2N 1
HETATM 21 C C2N . NAG A 1 . ? 9.340 17.710 20.140 1.00 0.00 ? 1 NAG ? C2N 1
HETATM 22 O O2N . NAG A 1 . ? 9.640 18.100 21.310 1.00 0.00 ? 1 NAG ? O2N 1
HETATM 23 C CME . NAG A 1 . ? 7.940 18.200 19.580 1.00 0.00 ? 1 NAG ? CME 1
HETATM 24 H H3M . NAG A 1 . ? 7.310 18.620 20.370 1.00 0.00 ? 1 NAG ? H3M 1
HETATM 25 H H2M . NAG A 1 . ? 8.010 18.960 18.810 1.00 0.00 ? 1 NAG ? H2M 1
HETATM 26 H H1M . NAG A 1 . ? 7.520 17.280 19.170 1.00 0.00 ? 1 NAG ? H1M 1
HETATM 27 C C1 . NAG A 1 . ? 14.850 13.200 19.690 1.00 0.00 ? 2 NAG ? C1 1
HETATM 28 C C2 . NAG A 1 . ? 15.830 12.570 18.690 1.00 0.00 ? 2 NAG ? C2 1
HETATM 29 C C3 . NAG A 1 . ? 17.270 12.460 19.210 1.00 0.00 ? 2 NAG ? C3 1
HETATM 30 C C4 . NAG A 1 . ? 17.770 13.520 20.150 1.00 0.00 ? 2 NAG ? C4 1
HETATM 31 C C5 . NAG A 1 . ? 16.680 13.810 21.170 1.00 0.00 ? 2 NAG ? C5 1
HETATM 32 C C6 . NAG A 1 . ? 17.140 14.830 22.200 1.00 0.00 ? 2 NAG ? C6 1
HETATM 33 N N2 . NAG A 1 . ? 15.320 11.320 18.130 1.00 0.00 ? 2 NAG ? N2 1
HETATM 34 O O3 . NAG A 1 . ? 18.250 12.460 18.220 1.00 0.00 ? 2 NAG ? O3 1
HETATM 35 O O4 . NAG A 1 . ? 19.030 12.960 20.810 1.00 0.00 ? 2 NAG ? O4 1
HETATM 36 O O5 . NAG A 1 . ? 15.460 14.370 20.430 1.00 0.00 ? 2 NAG ? O5 1
HETATM 37 O O6 . NAG A 1 . ? 16.050 15.140 23.050 1.00 0.00 ? 2 NAG ? O6 1
HETATM 38 H H1 . NAG A 1 . ? 14.520 12.460 20.420 1.00 0.00 ? 2 NAG ? H1 1
HETATM 39 H H2 . NAG A 1 . ? 15.860 13.250 17.840 1.00 0.00 ? 2 NAG ? H2 1
HETATM 40 H H3 . NAG A 1 . ? 17.300 11.510 19.730 1.00 0.00 ? 2 NAG ? H3 1
HETATM 41 H H4 . NAG A 1 . ? 18.040 14.350 19.500 1.00 0.00 ? 2 NAG ? H4 1
HETATM 42 H H5 . NAG A 1 . ? 16.380 12.910 21.700 1.00 0.00 ? 2 NAG ? H5 1
HETATM 43 H H61 . NAG A 1 . ? 17.910 14.350 22.810 1.00 0.00 ? 2 NAG ? H61 1
HETATM 44 H H62 . NAG A 1 . ? 17.480 15.790 21.810 1.00 0.00 ? 2 NAG ? H62 1
HETATM 45 H H6O . NAG A 1 . ? 15.350 15.610 22.590 1.00 0.00 ? 2 NAG ? H6O 1
HETATM 46 H H3O . NAG A 1 . ? 19.100 12.720 18.600 1.00 0.00 ? 2 NAG ? H3O 1
HETATM 47 H H2N . NAG A 1 . ? 15.150 10.570 18.790 1.00 0.00 ? 2 NAG ? H2N 1
HETATM 48 C C2N . NAG A 1 . ? 15.620 10.990 16.880 1.00 0.00 ? 2 NAG ? C2N 1
HETATM 49 O O2N . NAG A 1 . ? 15.940 11.770 15.970 1.00 0.00 ? 2 NAG ? O2N 1
HETATM 50 C CME . NAG A 1 . ? 15.610 9.420 16.600 1.00 0.00 ? 2 NAG ? CME 1
HETATM 51 H H3M . NAG A 1 . ? 14.730 8.950 17.050 1.00 0.00 ? 2 NAG ? H3M 1
HETATM 52 H H2M . NAG A 1 . ? 15.710 9.230 15.530 1.00 0.00 ? 2 NAG ? H2M 1
HETATM 53 H H1M . NAG A 1 . ? 16.490 9.040 17.130 1.00 0.00 ? 2 NAG ? H1M 1
HETATM 54 C C1 . MAN A 1 . ? 20.260 13.750 20.460 1.00 0.00 ? 3 MAN ? C1 1
HETATM 55 C C2 . MAN A 1 . ? 21.080 14.070 21.660 1.00 0.00 ? 3 MAN ? C2 1
HETATM 56 C C3 . MAN A 1 . ? 22.340 14.860 21.150 1.00 0.00 ? 3 MAN ? C3 1
HETATM 57 C C4 . MAN A 1 . ? 23.160 14.050 20.210 1.00 0.00 ? 3 MAN ? C4 1
HETATM 58 C C5 . MAN A 1 . ? 22.260 13.840 18.980 1.00 0.00 ? 3 MAN ? C5 1
HETATM 59 C C6 . MAN A 1 . ? 22.970 13.090 17.850 1.00 0.00 ? 3 MAN ? C6 1
HETATM 60 O O2 . MAN A 1 . ? 21.410 12.850 22.410 1.00 0.00 ? 3 MAN ? O2 1
HETATM 61 O O3 . MAN A 1 . ? 23.250 15.340 22.320 1.00 0.00 ? 3 MAN ? O3 1
HETATM 62 O O4 . MAN A 1 . ? 24.320 14.880 19.820 1.00 0.00 ? 3 MAN ? O4 1
HETATM 63 O O5 . MAN A 1 . ? 21.020 13.140 19.410 1.00 0.00 ? 3 MAN ? O5 1
HETATM 64 O O6 . MAN A 1 . ? 23.260 11.740 18.370 1.00 0.00 ? 3 MAN ? O6 1
HETATM 65 H H1 . MAN A 1 . ? 20.010 14.740 20.080 1.00 0.00 ? 3 MAN ? H1 1
HETATM 66 H H2 . MAN A 1 . ? 20.470 14.730 22.280 1.00 0.00 ? 3 MAN ? H2 1
HETATM 67 H H3 . MAN A 1 . ? 22.150 15.760 20.570 1.00 0.00 ? 3 MAN ? H3 1
HETATM 68 H H4 . MAN A 1 . ? 23.350 13.040 20.570 1.00 0.00 ? 3 MAN ? H4 1
HETATM 69 H H5 . MAN A 1 . ? 22.000 14.830 18.590 1.00 0.00 ? 3 MAN ? H5 1
HETATM 70 H H61 . MAN A 1 . ? 22.310 13.030 16.980 1.00 0.00 ? 3 MAN ? H61 1
HETATM 71 H H62 . MAN A 1 . ? 23.930 13.580 17.710 1.00 0.00 ? 3 MAN ? H62 1
HETATM 72 H H6O . MAN A 1 . ? 22.440 11.250 18.350 1.00 0.00 ? 3 MAN ? H6O 1
HETATM 73 H H4O . MAN A 1 . ? 25.060 14.660 20.380 1.00 0.00 ? 3 MAN ? H4O 1
HETATM 74 C C1 . XYS A 1 . ? 20.750 12.800 23.750 1.00 0.00 ? 4 XYS ? C1 1
HETATM 75 C C2 . XYS A 1 . ? 21.190 11.520 24.470 1.00 0.00 ? 4 XYS ? C2 1
HETATM 76 C C3 . XYS A 1 . ? 20.680 11.530 25.920 1.00 0.00 ? 4 XYS ? C3 1
HETATM 77 C C4 . XYS A 1 . ? 21.120 12.840 26.620 1.00 0.00 ? 4 XYS ? C4 1
HETATM 78 C C5 . XYS A 1 . ? 20.820 14.090 25.830 1.00 0.00 ? 4 XYS ? C5 1
HETATM 79 O O2 . XYS A 1 . ? 20.630 10.430 23.770 1.00 0.00 ? 4 XYS ? O2 1
HETATM 80 O O3 . XYS A 1 . ? 21.110 10.330 26.640 1.00 0.00 ? 4 XYS ? O3 1
HETATM 81 O O4 . XYS A 1 . ? 20.440 12.910 27.860 1.00 0.00 ? 4 XYS ? O4 1
HETATM 82 O O5 . XYS A 1 . ? 21.310 13.970 24.480 1.00 0.00 ? 4 XYS ? O5 1
HETATM 83 H H1 . XYS A 1 . ? 19.660 12.880 23.710 1.00 0.00 ? 4 XYS ? H1 1
HETATM 84 H H2 . XYS A 1 . ? 22.280 11.430 24.480 1.00 0.00 ? 4 XYS ? H2 1
HETATM 85 H H3 . XYS A 1 . ? 19.590 11.520 25.810 1.00 0.00 ? 4 XYS ? H3 1
HETATM 86 H H4 . XYS A 1 . ? 22.180 12.760 26.870 1.00 0.00 ? 4 XYS ? H4 1
HETATM 87 H H5E . XYS A 1 . ? 21.270 14.980 26.280 1.00 0.00 ? 4 XYS ? H5E 1
HETATM 88 H H5A . XYS A 1 . ? 19.760 14.330 25.880 1.00 0.00 ? 4 XYS ? H5A 1
HETATM 89 H H4O . XYS A 1 . ? 20.110 12.030 28.030 1.00 0.00 ? 4 XYS ? H4O 1
HETATM 90 H H3O . XYS A 1 . ? 20.810 9.540 26.190 1.00 0.00 ? 4 XYS ? H3O 1
HETATM 91 H H2O . XYS A 1 . ? 20.740 10.560 22.820 1.00 0.00 ? 4 XYS ? H2O 1
HETATM 92 C C1 . MAN A 1 . ? 23.480 16.760 22.340 1.00 0.00 ? 5 MAN ? C1 1
HETATM 93 C C2 . MAN A 1 . ? 24.570 17.140 23.340 1.00 0.00 ? 5 MAN ? C2 1
HETATM 94 C C3 . MAN A 1 . ? 24.120 16.870 24.790 1.00 0.00 ? 5 MAN ? C3 1
HETATM 95 C C4 . MAN A 1 . ? 22.810 17.700 25.010 1.00 0.00 ? 5 MAN ? C4 1
HETATM 96 C C5 . MAN A 1 . ? 21.840 17.140 24.000 1.00 0.00 ? 5 MAN ? C5 1
HETATM 97 C C6 . MAN A 1 . ? 20.470 17.700 24.290 1.00 0.00 ? 5 MAN ? C6 1
HETATM 98 O O2 . MAN A 1 . ? 24.700 18.580 23.210 1.00 0.00 ? 5 MAN ? O2 1
HETATM 99 O O3 . MAN A 1 . ? 25.240 17.390 25.630 1.00 0.00 ? 5 MAN ? O3 1
HETATM 100 O O4 . MAN A 1 . ? 22.510 17.630 26.400 1.00 0.00 ? 5 MAN ? O4 1
HETATM 101 O O5 . MAN A 1 . ? 22.230 17.470 22.560 1.00 0.00 ? 5 MAN ? O5 1
HETATM 102 O O6 . MAN A 1 . ? 19.510 17.020 23.440 1.00 0.00 ? 5 MAN ? O6 1
HETATM 103 H H1 . MAN A 1 . ? 23.880 17.100 21.380 1.00 0.00 ? 5 MAN ? H1 1
HETATM 104 H H2 . MAN A 1 . ? 25.520 16.730 22.990 1.00 0.00 ? 5 MAN ? H2 1
HETATM 105 H H3 . MAN A 1 . ? 23.860 15.840 25.050 1.00 0.00 ? 5 MAN ? H3 1
HETATM 106 H H4 . MAN A 1 . ? 22.940 18.780 24.910 1.00 0.00 ? 5 MAN ? H4 1
HETATM 107 H H5 . MAN A 1 . ? 21.770 16.060 24.080 1.00 0.00 ? 5 MAN ? H5 1
HETATM 108 H H61 . MAN A 1 . ? 20.320 18.770 24.130 1.00 0.00 ? 5 MAN ? H61 1
HETATM 109 H H62 . MAN A 1 . ? 20.070 17.580 25.300 1.00 0.00 ? 5 MAN ? H62 1
HETATM 110 H H6O . MAN A 1 . ? 19.760 17.110 22.520 1.00 0.00 ? 5 MAN ? H6O 1
HETATM 111 H H4O . MAN A 1 . ? 23.180 18.180 26.790 1.00 0.00 ? 5 MAN ? H4O 1
HETATM 112 H H3O . MAN A 1 . ? 25.710 18.140 25.270 1.00 0.00 ? 5 MAN ? H3O 1
HETATM 113 H H2O . MAN A 1 . ? 25.480 18.970 23.620 1.00 0.00 ? 5 MAN ? H2O 1
HETATM 114 C C1 . FUC A 1 . ? 13.570 16.570 18.050 1.00 0.00 ? 6 FUC ? C1 1
HETATM 115 C C2 . FUC A 1 . ? 14.880 17.390 18.160 1.00 0.00 ? 6 FUC ? C2 1
HETATM 116 C C3 . FUC A 1 . ? 15.410 17.800 16.770 1.00 0.00 ? 6 FUC ? C3 1
HETATM 117 C C4 . FUC A 1 . ? 14.290 18.580 15.980 1.00 0.00 ? 6 FUC ? C4 1
HETATM 118 C C5 . FUC A 1 . ? 13.220 17.540 15.840 1.00 0.00 ? 6 FUC ? C5 1
HETATM 119 C C6 . FUC A 1 . ? 12.080 17.880 14.880 1.00 0.00 ? 6 FUC ? C6 1
HETATM 120 O O2 . FUC A 1 . ? 15.810 16.590 18.900 1.00 0.00 ? 6 FUC ? O2 1
HETATM 121 O O3 . FUC A 1 . ? 16.560 18.700 16.890 1.00 0.00 ? 6 FUC ? O3 1
HETATM 122 O O4 . FUC A 1 . ? 13.850 19.710 16.690 1.00 0.00 ? 6 FUC ? O4 1
HETATM 123 O O5 . FUC A 1 . ? 12.680 17.300 17.190 1.00 0.00 ? 6 FUC ? O5 1
HETATM 124 H H1 . FUC A 1 . ? 13.770 15.650 17.500 1.00 0.00 ? 6 FUC ? H1 1
HETATM 125 H H2 . FUC A 1 . ? 14.670 18.290 18.740 1.00 0.00 ? 6 FUC ? H2 1
HETATM 126 H H3 . FUC A 1 . ? 15.740 16.920 16.220 1.00 0.00 ? 6 FUC ? H3 1
HETATM 127 H H4 . FUC A 1 . ? 14.680 18.930 15.020 1.00 0.00 ? 6 FUC ? H4 1
HETATM 128 H H5 . FUC A 1 . ? 13.630 16.610 15.470 1.00 0.00 ? 6 FUC ? H5 1
HETATM 129 H H61 . FUC A 1 . ? 12.410 18.000 13.850 1.00 0.00 ? 6 FUC ? H61 1
HETATM 130 H H62 . FUC A 1 . ? 11.450 17.000 14.790 1.00 0.00 ? 6 FUC ? H62 1
HETATM 131 H H63 . FUC A 1 . ? 11.520 18.770 15.150 1.00 0.00 ? 6 FUC ? H63 1
HETATM 132 H H4O . FUC A 1 . ? 14.600 20.300 16.610 1.00 0.00 ? 6 FUC ? H4O 1
HETATM 133 H H3O . FUC A 1 . ? 16.890 18.740 15.990 1.00 0.00 ? 6 FUC ? H3O 1
HETATM 134 H H2O . FUC A 1 . ? 15.250 16.020 19.420 1.00 0.00 ? 6 FUC ? H2O 1
HETATM 135 H HO1 . ROH B 2 . ? 8.080 13.920 20.990 1.00 0.00 ? 1 ROH ? HO1 1
HETATM 136 O O1 . ROH B 2 . ? 8.570 14.750 21.040 1.00 0.00 ? 1 ROH ? O1 1
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