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-mannopyranose-(1-3)-alpha-D-xylopyranose-(1-6)-[alpha-D-xylopyranose-(1-3)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose" 1012.912 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
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 ? ? ? ? ? ? ? 1.477 sing ?
covale2 covale both ? A NAG . O4 ? ? ? 1_555 A MAN . C1 ? ? ? NAG 2 ? MAN 3 1_555 ? ? ? ? ? ? ? 1.447 sing ?
covale3 covale both ? A MAN . O6 ? ? ? 1_555 A XYS . C1 ? ? ? MAN 3 ? XYS 4 1_555 ? ? ? ? ? ? ? 1.422 sing ?
covale4 covale both ? A MAN . O3 ? ? ? 1_555 A XYS . C1 ? ? ? MAN 3 ? XYS 6 1_555 ? ? ? ? ? ? ? 1.481 sing ?
covale5 covale both ? A XYS . O3 ? ? ? 1_555 A MAN . C1 ? ? ? XYS 4 ? MAN 5 1_555 ? ? ? ? ? ? ? 1.455 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
#
_pdbx_validate_chiral.id 1
_pdbx_validate_chiral.PDB_model_num 1
_pdbx_validate_chiral.auth_atom_id C1
_pdbx_validate_chiral.label_alt_id ?
_pdbx_validate_chiral.auth_asym_id .
_pdbx_validate_chiral.auth_comp_id MAN
_pdbx_validate_chiral.auth_seq_id 3
_pdbx_validate_chiral.PDB_ins_code ?
_pdbx_validate_chiral.details "WRONG HAND"
_pdbx_validate_chiral.omega .
#
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 3 n
A 1 MAN 3 . MAN 3 ? MAN 4 n
A 1 XYS 4 . XYS 4 ? XYS 6 n
A 1 MAN 5 . MAN 5 ? MAN 7 n
A 1 XYS 6 . XYS 6 ? XYS 5 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
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 "DManpa1-3DXylpa1-6[DXylpa1-3]DManpa1-4DGlcpNAcb1-4DGlcpNAcb1-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 O6 HO6 sing ?
4 1 5 MAN C1 O1 4 XYS O3 HO3 sing ?
5 1 6 XYS C1 O1 3 MAN 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 XYS 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 . ? 10.320 12.070 17.480 1.00 0.00 ? 1 NAG ? C1 1
HETATM 2 C C2 . NAG A 1 . ? 11.390 12.240 16.460 1.00 0.00 ? 1 NAG ? C2 1
HETATM 3 C C3 . NAG A 1 . ? 12.480 13.240 17.060 1.00 0.00 ? 1 NAG ? C3 1
HETATM 4 C C4 . NAG A 1 . ? 11.820 14.590 17.300 1.00 0.00 ? 1 NAG ? C4 1
HETATM 5 C C5 . NAG A 1 . ? 10.740 14.350 18.400 1.00 0.00 ? 1 NAG ? C5 1
HETATM 6 C C6 . NAG A 1 . ? 9.860 15.630 18.800 1.00 0.00 ? 1 NAG ? C6 1
HETATM 7 N N2 . NAG A 1 . ? 12.020 10.940 16.180 1.00 0.00 ? 1 NAG ? N2 1
HETATM 8 O O3 . NAG A 1 . ? 13.580 13.470 16.110 1.00 0.00 ? 1 NAG ? O3 1
HETATM 9 O O4 . NAG A 1 . ? 12.800 15.530 17.880 1.00 0.00 ? 1 NAG ? O4 1
HETATM 10 O O5 . NAG A 1 . ? 9.770 13.350 17.940 1.00 0.00 ? 1 NAG ? O5 1
HETATM 11 O O6 . NAG A 1 . ? 9.240 16.180 17.650 1.00 0.00 ? 1 NAG ? O6 1
HETATM 12 H H1 . NAG A 1 . ? 10.640 11.470 18.330 1.00 0.00 ? 1 NAG ? H1 1
HETATM 13 H H2 . NAG A 1 . ? 11.020 12.580 15.490 1.00 0.00 ? 1 NAG ? H2 1
HETATM 14 H H3 . NAG A 1 . ? 12.860 12.840 18.000 1.00 0.00 ? 1 NAG ? H3 1
HETATM 15 H H4 . NAG A 1 . ? 11.430 14.980 16.360 1.00 0.00 ? 1 NAG ? H4 1
HETATM 16 H H5 . NAG A 1 . ? 11.300 13.940 19.240 1.00 0.00 ? 1 NAG ? H5 1
HETATM 17 H H61 . NAG A 1 . ? 9.040 15.190 19.380 1.00 0.00 ? 1 NAG ? H61 1
HETATM 18 H H62 . NAG A 1 . ? 10.440 16.370 19.350 1.00 0.00 ? 1 NAG ? H62 1
HETATM 19 H H6O . NAG A 1 . ? 9.310 15.620 16.870 1.00 0.00 ? 1 NAG ? H6O 1
HETATM 20 H H3O . NAG A 1 . ? 14.300 13.970 16.520 1.00 0.00 ? 1 NAG ? H3O 1
HETATM 21 H H2N . NAG A 1 . ? 12.490 10.530 16.990 1.00 0.00 ? 1 NAG ? H2N 1
HETATM 22 C C2N . NAG A 1 . ? 12.720 10.730 15.060 1.00 0.00 ? 1 NAG ? C2N 1
HETATM 23 O O2N . NAG A 1 . ? 12.330 11.250 14.020 1.00 0.00 ? 1 NAG ? O2N 1
HETATM 24 C CME . NAG A 1 . ? 14.090 9.960 15.070 1.00 0.00 ? 1 NAG ? CME 1
HETATM 25 H H3M . NAG A 1 . ? 14.810 10.770 14.960 1.00 0.00 ? 1 NAG ? H3M 1
HETATM 26 H H2M . NAG A 1 . ? 14.200 9.390 15.990 1.00 0.00 ? 1 NAG ? H2M 1
HETATM 27 H H1M . NAG A 1 . ? 14.080 9.280 14.220 1.00 0.00 ? 1 NAG ? H1M 1
HETATM 28 C C1 . NAG A 1 . ? 12.720 16.970 17.560 1.00 0.00 ? 2 NAG ? C1 1
HETATM 29 C C2 . NAG A 1 . ? 13.670 17.730 18.460 1.00 0.00 ? 2 NAG ? C2 1
HETATM 30 C C3 . NAG A 1 . ? 13.750 19.220 18.010 1.00 0.00 ? 2 NAG ? C3 1
HETATM 31 C C4 . NAG A 1 . ? 13.800 19.360 16.510 1.00 0.00 ? 2 NAG ? C4 1
HETATM 32 C C5 . NAG A 1 . ? 12.700 18.570 15.770 1.00 0.00 ? 2 NAG ? C5 1
HETATM 33 C C6 . NAG A 1 . ? 12.830 18.660 14.220 1.00 0.00 ? 2 NAG ? C6 1
HETATM 34 N N2 . NAG A 1 . ? 13.220 17.810 19.800 1.00 0.00 ? 2 NAG ? N2 1
HETATM 35 O O3 . NAG A 1 . ? 14.890 19.860 18.610 1.00 0.00 ? 2 NAG ? O3 1
HETATM 36 O O4 . NAG A 1 . ? 13.460 20.790 16.310 1.00 0.00 ? 2 NAG ? O4 1
HETATM 37 O O5 . NAG A 1 . ? 13.000 17.180 16.180 1.00 0.00 ? 2 NAG ? O5 1
HETATM 38 O O6 . NAG A 1 . ? 12.310 17.470 13.570 1.00 0.00 ? 2 NAG ? O6 1
HETATM 39 H H1 . NAG A 1 . ? 11.700 17.320 17.730 1.00 0.00 ? 2 NAG ? H1 1
HETATM 40 H H2 . NAG A 1 . ? 14.640 17.240 18.360 1.00 0.00 ? 2 NAG ? H2 1
HETATM 41 H H3 . NAG A 1 . ? 12.820 19.640 18.380 1.00 0.00 ? 2 NAG ? H3 1
HETATM 42 H H4 . NAG A 1 . ? 14.790 19.150 16.090 1.00 0.00 ? 2 NAG ? H4 1
HETATM 43 H H5 . NAG A 1 . ? 11.660 18.750 16.020 1.00 0.00 ? 2 NAG ? H5 1
HETATM 44 H H61 . NAG A 1 . ? 12.220 19.520 13.920 1.00 0.00 ? 2 NAG ? H61 1
HETATM 45 H H62 . NAG A 1 . ? 13.890 18.790 14.010 1.00 0.00 ? 2 NAG ? H62 1
HETATM 46 H H6O . NAG A 1 . ? 12.700 16.660 13.900 1.00 0.00 ? 2 NAG ? H6O 1
HETATM 47 H H3O . NAG A 1 . ? 14.670 20.790 18.580 1.00 0.00 ? 2 NAG ? H3O 1
HETATM 48 H H2N . NAG A 1 . ? 12.430 18.400 20.000 1.00 0.00 ? 2 NAG ? H2N 1
HETATM 49 C C2N . NAG A 1 . ? 13.850 17.190 20.750 1.00 0.00 ? 2 NAG ? C2N 1
HETATM 50 O O2N . NAG A 1 . ? 14.560 16.190 20.660 1.00 0.00 ? 2 NAG ? O2N 1
HETATM 51 C CME . NAG A 1 . ? 13.760 17.910 22.050 1.00 0.00 ? 2 NAG ? CME 1
HETATM 52 H H3M . NAG A 1 . ? 14.260 17.360 22.850 1.00 0.00 ? 2 NAG ? H3M 1
HETATM 53 H H2M . NAG A 1 . ? 14.150 18.920 21.960 1.00 0.00 ? 2 NAG ? H2M 1
HETATM 54 H H1M . NAG A 1 . ? 12.700 17.980 22.270 1.00 0.00 ? 2 NAG ? H1M 1
HETATM 55 C C1 . MAN A 1 . ? 14.440 21.430 15.460 1.00 0.00 ? 3 MAN ? C1 1
HETATM 56 C C2 . MAN A 1 . ? 13.940 22.860 15.150 1.00 0.00 ? 3 MAN ? C2 1
HETATM 57 C C3 . MAN A 1 . ? 14.940 23.600 14.330 1.00 0.00 ? 3 MAN ? C3 1
HETATM 58 C C4 . MAN A 1 . ? 16.310 23.700 15.030 1.00 0.00 ? 3 MAN ? C4 1
HETATM 59 C C5 . MAN A 1 . ? 16.810 22.310 15.460 1.00 0.00 ? 3 MAN ? C5 1
HETATM 60 C C6 . MAN A 1 . ? 18.010 22.480 16.460 1.00 0.00 ? 3 MAN ? C6 1
HETATM 61 O O2 . MAN A 1 . ? 13.670 23.650 16.350 1.00 0.00 ? 3 MAN ? O2 1
HETATM 62 O O3 . MAN A 1 . ? 14.530 24.920 13.950 1.00 0.00 ? 3 MAN ? O3 1
HETATM 63 O O4 . MAN A 1 . ? 17.290 24.270 14.090 1.00 0.00 ? 3 MAN ? O4 1
HETATM 64 O O5 . MAN A 1 . ? 15.720 21.550 16.140 1.00 0.00 ? 3 MAN ? O5 1
HETATM 65 O O6 . MAN A 1 . ? 17.560 23.260 17.640 1.00 0.00 ? 3 MAN ? O6 1
HETATM 66 H H1 . MAN A 1 . ? 14.490 20.780 14.580 1.00 0.00 ? 3 MAN ? H1 1
HETATM 67 H H2 . MAN A 1 . ? 12.940 22.860 14.730 1.00 0.00 ? 3 MAN ? H2 1
HETATM 68 H H3 . MAN A 1 . ? 15.110 23.030 13.410 1.00 0.00 ? 3 MAN ? H3 1
HETATM 69 H H4 . MAN A 1 . ? 16.210 24.400 15.860 1.00 0.00 ? 3 MAN ? H4 1
HETATM 70 H H5 . MAN A 1 . ? 17.160 21.680 14.640 1.00 0.00 ? 3 MAN ? H5 1
HETATM 71 H H61 . MAN A 1 . ? 18.310 21.480 16.780 1.00 0.00 ? 3 MAN ? H61 1
HETATM 72 H H62 . MAN A 1 . ? 18.860 22.940 15.950 1.00 0.00 ? 3 MAN ? H62 1
HETATM 73 H H4O . MAN A 1 . ? 17.350 25.200 14.320 1.00 0.00 ? 3 MAN ? H4O 1
HETATM 74 H H2O . MAN A 1 . ? 12.780 24.010 16.460 1.00 0.00 ? 3 MAN ? H2O 1
HETATM 75 C C1 . XYS A 1 . ? 18.560 23.290 18.650 1.00 0.00 ? 4 XYS ? C1 1
HETATM 76 C C2 . XYS A 1 . ? 17.940 23.760 20.000 1.00 0.00 ? 4 XYS ? C2 1
HETATM 77 C C3 . XYS A 1 . ? 17.530 25.200 20.070 1.00 0.00 ? 4 XYS ? C3 1
HETATM 78 C C4 . XYS A 1 . ? 18.710 26.070 19.630 1.00 0.00 ? 4 XYS ? C4 1
HETATM 79 C C5 . XYS A 1 . ? 19.190 25.670 18.260 1.00 0.00 ? 4 XYS ? C5 1
HETATM 80 O O2 . XYS A 1 . ? 16.790 22.860 20.290 1.00 0.00 ? 4 XYS ? O2 1
HETATM 81 O O3 . XYS A 1 . ? 17.240 25.550 21.460 1.00 0.00 ? 4 XYS ? O3 1
HETATM 82 O O4 . XYS A 1 . ? 18.460 27.470 19.750 1.00 0.00 ? 4 XYS ? O4 1
HETATM 83 O O5 . XYS A 1 . ? 19.700 24.210 18.350 1.00 0.00 ? 4 XYS ? O5 1
HETATM 84 H H1 . XYS A 1 . ? 18.910 22.270 18.840 1.00 0.00 ? 4 XYS ? H1 1
HETATM 85 H H2 . XYS A 1 . ? 18.770 23.570 20.670 1.00 0.00 ? 4 XYS ? H2 1
HETATM 86 H H3 . XYS A 1 . ? 16.720 25.420 19.370 1.00 0.00 ? 4 XYS ? H3 1
HETATM 87 H H4 . XYS A 1 . ? 19.540 25.810 20.290 1.00 0.00 ? 4 XYS ? H4 1
HETATM 88 H H2O . XYS A 1 . ? 16.090 22.960 19.650 1.00 0.00 ? 4 XYS ? H2O 1
HETATM 89 H H5E . XYS A 1 . ? 20.010 26.320 17.970 1.00 0.00 ? 4 XYS ? H5E 1
HETATM 90 H H5A . XYS A 1 . ? 18.380 25.660 17.540 1.00 0.00 ? 4 XYS ? H5A 1
HETATM 91 H H4O . XYS A 1 . ? 17.730 27.690 19.170 1.00 0.00 ? 4 XYS ? H4O 1
HETATM 92 C C1 . MAN A 1 . ? 15.900 25.220 21.920 1.00 0.00 ? 5 MAN ? C1 1
HETATM 93 C C2 . MAN A 1 . ? 15.010 26.410 21.800 1.00 0.00 ? 5 MAN ? C2 1
HETATM 94 C C3 . MAN A 1 . ? 15.370 27.540 22.740 1.00 0.00 ? 5 MAN ? C3 1
HETATM 95 C C4 . MAN A 1 . ? 15.570 27.210 24.220 1.00 0.00 ? 5 MAN ? C4 1
HETATM 96 C C5 . MAN A 1 . ? 16.450 25.960 24.440 1.00 0.00 ? 5 MAN ? C5 1
HETATM 97 C C6 . MAN A 1 . ? 16.400 25.340 25.790 1.00 0.00 ? 5 MAN ? C6 1
HETATM 98 O O2 . MAN A 1 . ? 13.610 26.030 21.970 1.00 0.00 ? 5 MAN ? O2 1
HETATM 99 O O3 . MAN A 1 . ? 14.460 28.650 22.540 1.00 0.00 ? 5 MAN ? O3 1
HETATM 100 O O4 . MAN A 1 . ? 16.150 28.240 24.970 1.00 0.00 ? 5 MAN ? O4 1
HETATM 101 O O5 . MAN A 1 . ? 16.020 24.950 23.380 1.00 0.00 ? 5 MAN ? O5 1
HETATM 102 O O6 . MAN A 1 . ? 17.480 24.430 26.040 1.00 0.00 ? 5 MAN ? O6 1
HETATM 103 H H1 . MAN A 1 . ? 15.460 24.350 21.450 1.00 0.00 ? 5 MAN ? H1 1
HETATM 104 H H2 . MAN A 1 . ? 15.090 26.810 20.800 1.00 0.00 ? 5 MAN ? H2 1
HETATM 105 H H3 . MAN A 1 . ? 16.350 27.920 22.460 1.00 0.00 ? 5 MAN ? H3 1
HETATM 106 H H4 . MAN A 1 . ? 14.600 27.000 24.670 1.00 0.00 ? 5 MAN ? H4 1
HETATM 107 H H5 . MAN A 1 . ? 17.510 26.160 24.270 1.00 0.00 ? 5 MAN ? H5 1
HETATM 108 H H61 . MAN A 1 . ? 15.430 24.850 25.900 1.00 0.00 ? 5 MAN ? H61 1
HETATM 109 H H62 . MAN A 1 . ? 16.340 26.070 26.600 1.00 0.00 ? 5 MAN ? H62 1
HETATM 110 H H6O . MAN A 1 . ? 18.370 24.780 25.920 1.00 0.00 ? 5 MAN ? H6O 1
HETATM 111 H H4O . MAN A 1 . ? 15.500 28.480 25.630 1.00 0.00 ? 5 MAN ? H4O 1
HETATM 112 H H3O . MAN A 1 . ? 13.720 28.480 23.130 1.00 0.00 ? 5 MAN ? H3O 1
HETATM 113 H H2O . MAN A 1 . ? 13.510 25.480 22.750 1.00 0.00 ? 5 MAN ? H2O 1
HETATM 114 C C1 . XYS A 1 . ? 14.350 25.160 12.500 1.00 0.00 ? 6 XYS ? C1 1
HETATM 115 C C2 . XYS A 1 . ? 14.580 26.580 12.060 1.00 0.00 ? 6 XYS ? C2 1
HETATM 116 C C3 . XYS A 1 . ? 13.480 27.450 12.610 1.00 0.00 ? 6 XYS ? C3 1
HETATM 117 C C4 . XYS A 1 . ? 12.080 26.830 12.230 1.00 0.00 ? 6 XYS ? C4 1
HETATM 118 C C5 . XYS A 1 . ? 11.980 25.360 12.760 1.00 0.00 ? 6 XYS ? C5 1
HETATM 119 O O2 . XYS A 1 . ? 15.950 27.020 12.540 1.00 0.00 ? 6 XYS ? O2 1
HETATM 120 O O3 . XYS A 1 . ? 13.730 28.800 12.090 1.00 0.00 ? 6 XYS ? O3 1
HETATM 121 O O4 . XYS A 1 . ? 11.160 27.570 12.970 1.00 0.00 ? 6 XYS ? O4 1
HETATM 122 O O5 . XYS A 1 . ? 13.050 24.620 12.120 1.00 0.00 ? 6 XYS ? O5 1
HETATM 123 H H1 . XYS A 1 . ? 15.100 24.530 12.020 1.00 0.00 ? 6 XYS ? H1 1
HETATM 124 H H2 . XYS A 1 . ? 14.530 26.660 10.970 1.00 0.00 ? 6 XYS ? H2 1
HETATM 125 H H3 . XYS A 1 . ? 13.510 27.390 13.700 1.00 0.00 ? 6 XYS ? H3 1
HETATM 126 H H4 . XYS A 1 . ? 11.910 26.770 11.160 1.00 0.00 ? 6 XYS ? H4 1
HETATM 127 H H5E . XYS A 1 . ? 11.030 25.010 12.370 1.00 0.00 ? 6 XYS ? H5E 1
HETATM 128 H H5A . XYS A 1 . ? 12.080 25.410 13.850 1.00 0.00 ? 6 XYS ? H5A 1
HETATM 129 H H4O . XYS A 1 . ? 11.290 28.510 12.780 1.00 0.00 ? 6 XYS ? H4O 1
HETATM 130 H H3O . XYS A 1 . ? 14.620 29.040 12.360 1.00 0.00 ? 6 XYS ? H3O 1
HETATM 131 H H2O . XYS A 1 . ? 16.130 26.720 13.430 1.00 0.00 ? 6 XYS ? H2O 1
HETATM 132 H HO1 . ROH B 2 . ? 8.560 11.520 17.540 1.00 0.00 ? 1 ROH ? HO1 1
HETATM 133 O O1 . ROH B 2 . ? 9.220 11.390 16.850 1.00 0.00 ? 1 ROH ? O1 1
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