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-glucopyranose-(1-6)]alpha-D-glucopyranose-(1-3)-alpha-D-glucopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-glucopyranose" 990.860 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
GLC "D-saccharide, alpha linking" . alpha-D-glucopyranose "alpha-D-glucose; D-glucose; glucose" "C6 H12 O6" 180.156
MAN "D-saccharide, alpha linking" . alpha-D-mannopyranose "alpha-D-mannose; D-mannose; mannose" "C6 H12 O6" 180.156
ROH non-polymer . "UNKNOWN LIGAND" ? ? ?
#
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 GLC . O3 ? ? ? 1_555 A GLC . C1 ? ? ? GLC 1 ? GLC 2 1_555 ? ? ? ? ? ? ? 1.443 sing ?
covale2 covale both ? A GLC . O6 ? ? ? 1_555 A MAN . C1 ? ? ? GLC 1 ? MAN 6 1_555 ? ? ? ? ? ? ? 1.447 sing ?
covale3 covale both ? A GLC . O3 ? ? ? 1_555 A GLC . C1 ? ? ? GLC 2 ? GLC 3 1_555 ? ? ? ? ? ? ? 1.482 sing ?
covale4 covale both ? A GLC . O3 ? ? ? 1_555 A MAN . C1 ? ? ? GLC 3 ? MAN 4 1_555 ? ? ? ? ? ? ? 1.475 sing ?
covale5 covale both ? A GLC . O6 ? ? ? 1_555 A GLC . C1 ? ? ? GLC 3 ? GLC 5 1_555 ? ? ? ? ? ? ? 1.440 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 GLC
_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 1.37
#
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 ? . GLC 2 ? "WRONG HAND" .
2 1 C1 ? . GLC 5 ? "WRONG HAND" .
#
_pdbx_unobs_or_zero_occ_atoms.id 1
_pdbx_unobs_or_zero_occ_atoms.PDB_model_num 1
_pdbx_unobs_or_zero_occ_atoms.polymer_flag N
_pdbx_unobs_or_zero_occ_atoms.occupancy_flag 1
_pdbx_unobs_or_zero_occ_atoms.auth_asym_id .
_pdbx_unobs_or_zero_occ_atoms.auth_comp_id GLC
_pdbx_unobs_or_zero_occ_atoms.auth_seq_id 1
_pdbx_unobs_or_zero_occ_atoms.PDB_ins_code ?
_pdbx_unobs_or_zero_occ_atoms.auth_atom_id O1
_pdbx_unobs_or_zero_occ_atoms.label_alt_id ?
_pdbx_unobs_or_zero_occ_atoms.label_asym_id A
_pdbx_unobs_or_zero_occ_atoms.label_comp_id GLC
_pdbx_unobs_or_zero_occ_atoms.label_seq_id 1
_pdbx_unobs_or_zero_occ_atoms.label_atom_id O1
#
loop_
_atom_type.symbol
C
H
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 GLC 1 . GLC 1 ? GLC 2 n
A 1 GLC 2 . GLC 2 ? GLC 3 n
A 1 GLC 3 . GLC 3 ? GLC 4 n
A 1 MAN 4 . MAN 4 ? MAN 5 n
A 1 GLC 5 . GLC 5 ? GLC 6 n
A 1 MAN 6 . MAN 6 ? MAN 7 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
GLC "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGlcpa
GLC "COMMON NAME" GMML 1.0 a-D-glucopyranose
GLC "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Glcp
GLC "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Glc
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
#
_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 "DManpa1-3[DGlcpa1-6]DGlcpa1-3DGlcpa1-3[DManpa1-6]DGlcpa1-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 GLC C1 O1 1 GLC O3 HO3 sing ?
2 1 3 GLC C1 O1 2 GLC O3 HO3 sing ?
3 1 4 MAN C1 O1 3 GLC O3 HO3 sing ?
4 1 5 GLC C1 O1 3 GLC O6 HO6 sing ?
5 1 6 MAN C1 O1 1 GLC O6 HO6 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 GLC 1 n
1 GLC 2 n
1 GLC 3 n
1 MAN 4 n
1 GLC 5 n
1 MAN 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 . GLC A 1 . ? 9.360 16.560 15.240 1.00 0.00 ? 1 GLC ? C1 1
HETATM 2 C C2 . GLC A 1 . ? 10.260 17.620 14.400 1.00 0.00 ? 1 GLC ? C2 1
HETATM 3 C C3 . GLC A 1 . ? 11.450 18.130 15.200 1.00 0.00 ? 1 GLC ? C3 1
HETATM 4 C C4 . GLC A 1 . ? 11.020 18.600 16.570 1.00 0.00 ? 1 GLC ? C4 1
HETATM 5 C C5 . GLC A 1 . ? 10.170 17.580 17.430 1.00 0.00 ? 1 GLC ? C5 1
HETATM 6 C C6 . GLC A 1 . ? 9.590 18.250 18.710 1.00 0.00 ? 1 GLC ? C6 1
HETATM 7 O O2 . GLC A 1 . ? 10.680 17.130 13.160 1.00 0.00 ? 1 GLC ? O2 1
HETATM 8 O O3 . GLC A 1 . ? 12.020 19.250 14.380 1.00 0.00 ? 1 GLC ? O3 1
HETATM 9 O O4 . GLC A 1 . ? 12.110 19.010 17.430 1.00 0.00 ? 1 GLC ? O4 1
HETATM 10 O O5 . GLC A 1 . ? 9.040 17.150 16.600 1.00 0.00 ? 1 GLC ? O5 1
HETATM 11 O O6 . GLC A 1 . ? 8.950 19.460 18.390 1.00 0.00 ? 1 GLC ? O6 1
HETATM 12 H H1 . GLC A 1 . ? 9.900 15.620 15.340 1.00 0.00 ? 1 GLC ? H1 1
HETATM 13 H H2 . GLC A 1 . ? 9.730 18.570 14.290 1.00 0.00 ? 1 GLC ? H2 1
HETATM 14 H H3 . GLC A 1 . ? 12.160 17.310 15.250 1.00 0.00 ? 1 GLC ? H3 1
HETATM 15 H H4 . GLC A 1 . ? 10.430 19.520 16.500 1.00 0.00 ? 1 GLC ? H4 1
HETATM 16 H H5 . GLC A 1 . ? 10.800 16.750 17.750 1.00 0.00 ? 1 GLC ? H5 1
HETATM 17 H H61 . GLC A 1 . ? 9.030 17.630 19.410 1.00 0.00 ? 1 GLC ? H61 1
HETATM 18 H H62 . GLC A 1 . ? 10.460 18.560 19.290 1.00 0.00 ? 1 GLC ? H62 1
HETATM 19 H H4O . GLC A 1 . ? 12.640 19.540 16.830 1.00 0.00 ? 1 GLC ? H4O 1
HETATM 20 H H2O . GLC A 1 . ? 10.910 17.890 12.610 1.00 0.00 ? 1 GLC ? H2O 1
HETATM 21 C C1 . GLC A 1 . ? 13.400 19.640 14.540 1.00 0.00 ? 2 GLC ? C1 1
HETATM 22 C C2 . GLC A 1 . ? 13.780 20.530 13.350 1.00 0.00 ? 2 GLC ? C2 1
HETATM 23 C C3 . GLC A 1 . ? 15.190 21.120 13.540 1.00 0.00 ? 2 GLC ? C3 1
HETATM 24 C C4 . GLC A 1 . ? 15.420 21.920 14.840 1.00 0.00 ? 2 GLC ? C4 1
HETATM 25 C C5 . GLC A 1 . ? 14.860 21.110 16.060 1.00 0.00 ? 2 GLC ? C5 1
HETATM 26 C C6 . GLC A 1 . ? 14.670 21.820 17.410 1.00 0.00 ? 2 GLC ? C6 1
HETATM 27 O O2 . GLC A 1 . ? 13.790 19.760 12.150 1.00 0.00 ? 2 GLC ? O2 1
HETATM 28 O O3 . GLC A 1 . ? 15.730 21.920 12.330 1.00 0.00 ? 2 GLC ? O3 1
HETATM 29 O O4 . GLC A 1 . ? 16.780 22.190 15.080 1.00 0.00 ? 2 GLC ? O4 1
HETATM 30 O O5 . GLC A 1 . ? 13.490 20.500 15.730 1.00 0.00 ? 2 GLC ? O5 1
HETATM 31 O O6 . GLC A 1 . ? 14.600 20.820 18.440 1.00 0.00 ? 2 GLC ? O6 1
HETATM 32 H H1 . GLC A 1 . ? 14.060 18.770 14.600 1.00 0.00 ? 2 GLC ? H1 1
HETATM 33 H H2 . GLC A 1 . ? 13.080 21.370 13.330 1.00 0.00 ? 2 GLC ? H2 1
HETATM 34 H H3 . GLC A 1 . ? 15.780 20.210 13.680 1.00 0.00 ? 2 GLC ? H3 1
HETATM 35 H H4 . GLC A 1 . ? 14.810 22.820 14.830 1.00 0.00 ? 2 GLC ? H4 1
HETATM 36 H H5 . GLC A 1 . ? 15.510 20.230 16.100 1.00 0.00 ? 2 GLC ? H5 1
HETATM 37 H H61 . GLC A 1 . ? 15.540 22.440 17.630 1.00 0.00 ? 2 GLC ? H61 1
HETATM 38 H H62 . GLC A 1 . ? 13.740 22.400 17.410 1.00 0.00 ? 2 GLC ? H62 1
HETATM 39 H H6O . GLC A 1 . ? 14.070 21.160 19.160 1.00 0.00 ? 2 GLC ? H6O 1
HETATM 40 H H4O . GLC A 1 . ? 17.050 22.650 14.280 1.00 0.00 ? 2 GLC ? H4O 1
HETATM 41 H H2O . GLC A 1 . ? 13.360 20.210 11.420 1.00 0.00 ? 2 GLC ? H2O 1
HETATM 42 C C1 . GLC A 1 . ? 16.190 21.270 11.080 1.00 0.00 ? 3 GLC ? C1 1
HETATM 43 C C2 . GLC A 1 . ? 17.450 21.760 10.390 1.00 0.00 ? 3 GLC ? C2 1
HETATM 44 C C3 . GLC A 1 . ? 17.240 23.250 9.960 1.00 0.00 ? 3 GLC ? C3 1
HETATM 45 C C4 . GLC A 1 . ? 16.010 23.250 9.030 1.00 0.00 ? 3 GLC ? C4 1
HETATM 46 C C5 . GLC A 1 . ? 14.730 22.560 9.580 1.00 0.00 ? 3 GLC ? C5 1
HETATM 47 C C6 . GLC A 1 . ? 13.670 22.340 8.510 1.00 0.00 ? 3 GLC ? C6 1
HETATM 48 O O2 . GLC A 1 . ? 18.490 21.580 11.320 1.00 0.00 ? 3 GLC ? O2 1
HETATM 49 O O3 . GLC A 1 . ? 18.370 23.700 9.220 1.00 0.00 ? 3 GLC ? O3 1
HETATM 50 O O4 . GLC A 1 . ? 15.660 24.650 8.690 1.00 0.00 ? 3 GLC ? O4 1
HETATM 51 O O5 . GLC A 1 . ? 15.100 21.270 10.110 1.00 0.00 ? 3 GLC ? O5 1
HETATM 52 O O6 . GLC A 1 . ? 14.320 21.690 7.380 1.00 0.00 ? 3 GLC ? O6 1
HETATM 53 H H1 . GLC A 1 . ? 16.400 20.220 11.270 1.00 0.00 ? 3 GLC ? H1 1
HETATM 54 H H2 . GLC A 1 . ? 17.790 21.180 9.540 1.00 0.00 ? 3 GLC ? H2 1
HETATM 55 H H3 . GLC A 1 . ? 16.910 23.900 10.780 1.00 0.00 ? 3 GLC ? H3 1
HETATM 56 H H4 . GLC A 1 . ? 16.280 22.750 8.100 1.00 0.00 ? 3 GLC ? H4 1
HETATM 57 H H5 . GLC A 1 . ? 14.300 23.240 10.320 1.00 0.00 ? 3 GLC ? H5 1
HETATM 58 H H61 . GLC A 1 . ? 13.150 23.250 8.200 1.00 0.00 ? 3 GLC ? H61 1
HETATM 59 H H62 . GLC A 1 . ? 12.840 21.710 8.830 1.00 0.00 ? 3 GLC ? H62 1
HETATM 60 H H2O . GLC A 1 . ? 18.610 22.340 11.900 1.00 0.00 ? 3 GLC ? H2O 1
HETATM 61 H H4O . GLC A 1 . ? 16.020 24.840 7.820 1.00 0.00 ? 3 GLC ? H4O 1
HETATM 62 C C1 . MAN A 1 . ? 18.730 25.130 9.270 1.00 0.00 ? 4 MAN ? C1 1
HETATM 63 C C2 . MAN A 1 . ? 19.680 25.450 8.100 1.00 0.00 ? 4 MAN ? C2 1
HETATM 64 C C3 . MAN A 1 . ? 20.890 24.470 8.270 1.00 0.00 ? 4 MAN ? C3 1
HETATM 65 C C4 . MAN A 1 . ? 21.730 24.780 9.530 1.00 0.00 ? 4 MAN ? C4 1
HETATM 66 C C5 . MAN A 1 . ? 20.830 24.720 10.780 1.00 0.00 ? 4 MAN ? C5 1
HETATM 67 C C6 . MAN A 1 . ? 21.490 25.560 11.900 1.00 0.00 ? 4 MAN ? C6 1
HETATM 68 O O2 . MAN A 1 . ? 20.100 26.830 8.160 1.00 0.00 ? 4 MAN ? O2 1
HETATM 69 O O3 . MAN A 1 . ? 21.680 24.610 7.110 1.00 0.00 ? 4 MAN ? O3 1
HETATM 70 O O4 . MAN A 1 . ? 22.770 23.790 9.570 1.00 0.00 ? 4 MAN ? O4 1
HETATM 71 O O5 . MAN A 1 . ? 19.490 25.350 10.520 1.00 0.00 ? 4 MAN ? O5 1
HETATM 72 O O6 . MAN A 1 . ? 20.660 25.350 13.040 1.00 0.00 ? 4 MAN ? O6 1
HETATM 73 H H1 . MAN A 1 . ? 17.880 25.810 9.220 1.00 0.00 ? 4 MAN ? H1 1
HETATM 74 H H2 . MAN A 1 . ? 19.150 25.210 7.190 1.00 0.00 ? 4 MAN ? H2 1
HETATM 75 H H3 . MAN A 1 . ? 20.480 23.470 8.320 1.00 0.00 ? 4 MAN ? H3 1
HETATM 76 H H4 . MAN A 1 . ? 22.190 25.730 9.280 1.00 0.00 ? 4 MAN ? H4 1
HETATM 77 H H5 . MAN A 1 . ? 20.790 23.680 11.110 1.00 0.00 ? 4 MAN ? H5 1
HETATM 78 H H61 . MAN A 1 . ? 21.560 26.610 11.630 1.00 0.00 ? 4 MAN ? H61 1
HETATM 79 H H62 . MAN A 1 . ? 22.490 25.200 12.140 1.00 0.00 ? 4 MAN ? H62 1
HETATM 80 H H6O . MAN A 1 . ? 20.040 26.080 12.990 1.00 0.00 ? 4 MAN ? H6O 1
HETATM 81 H H4O . MAN A 1 . ? 23.080 23.550 8.690 1.00 0.00 ? 4 MAN ? H4O 1
HETATM 82 H H3O . MAN A 1 . ? 22.170 25.430 7.210 1.00 0.00 ? 4 MAN ? H3O 1
HETATM 83 H H2O . MAN A 1 . ? 20.040 27.200 7.270 1.00 0.00 ? 4 MAN ? H2O 1
HETATM 84 C C1 . GLC A 1 . ? 13.810 21.900 6.050 1.00 0.00 ? 5 GLC ? C1 1
HETATM 85 C C2 . GLC A 1 . ? 14.540 20.880 5.080 1.00 0.00 ? 5 GLC ? C2 1
HETATM 86 C C3 . GLC A 1 . ? 13.960 20.770 3.660 1.00 0.00 ? 5 GLC ? C3 1
HETATM 87 C C4 . GLC A 1 . ? 12.390 20.580 3.660 1.00 0.00 ? 5 GLC ? C4 1
HETATM 88 C C5 . GLC A 1 . ? 11.700 21.530 4.640 1.00 0.00 ? 5 GLC ? C5 1
HETATM 89 C C6 . GLC A 1 . ? 10.230 21.030 4.880 1.00 0.00 ? 5 GLC ? C6 1
HETATM 90 O O2 . GLC A 1 . ? 15.960 21.240 5.030 1.00 0.00 ? 5 GLC ? O2 1
HETATM 91 O O3 . GLC A 1 . ? 14.580 19.650 3.080 1.00 0.00 ? 5 GLC ? O3 1
HETATM 92 O O4 . GLC A 1 . ? 11.870 20.710 2.330 1.00 0.00 ? 5 GLC ? O4 1
HETATM 93 O O5 . GLC A 1 . ? 12.360 21.530 5.990 1.00 0.00 ? 5 GLC ? O5 1
HETATM 94 O O6 . GLC A 1 . ? 9.710 21.770 5.960 1.00 0.00 ? 5 GLC ? O6 1
HETATM 95 H H1 . GLC A 1 . ? 13.990 22.900 5.660 1.00 0.00 ? 5 GLC ? H1 1
HETATM 96 H H2 . GLC A 1 . ? 14.430 19.930 5.620 1.00 0.00 ? 5 GLC ? H2 1
HETATM 97 H H3 . GLC A 1 . ? 14.170 21.650 3.060 1.00 0.00 ? 5 GLC ? H3 1
HETATM 98 H H4 . GLC A 1 . ? 12.210 19.560 3.990 1.00 0.00 ? 5 GLC ? H4 1
HETATM 99 H H5 . GLC A 1 . ? 11.620 22.530 4.200 1.00 0.00 ? 5 GLC ? H5 1
HETATM 100 H H61 . GLC A 1 . ? 9.600 21.180 4.000 1.00 0.00 ? 5 GLC ? H61 1
HETATM 101 H H62 . GLC A 1 . ? 10.250 19.970 5.130 1.00 0.00 ? 5 GLC ? H62 1
HETATM 102 H H6O . GLC A 1 . ? 10.230 22.570 6.100 1.00 0.00 ? 5 GLC ? H6O 1
HETATM 103 H H4O . GLC A 1 . ? 12.030 19.910 1.820 1.00 0.00 ? 5 GLC ? H4O 1
HETATM 104 H H3O . GLC A 1 . ? 14.470 19.570 2.130 1.00 0.00 ? 5 GLC ? H3O 1
HETATM 105 H H2O . GLC A 1 . ? 16.280 21.270 5.930 1.00 0.00 ? 5 GLC ? H2O 1
HETATM 106 C C1 . MAN A 1 . ? 8.560 20.470 19.350 1.00 0.00 ? 6 MAN ? C1 1
HETATM 107 C C2 . MAN A 1 . ? 7.780 21.650 18.720 1.00 0.00 ? 6 MAN ? C2 1
HETATM 108 C C3 . MAN A 1 . ? 8.670 22.590 17.950 1.00 0.00 ? 6 MAN ? C3 1
HETATM 109 C C4 . MAN A 1 . ? 9.770 23.130 18.760 1.00 0.00 ? 6 MAN ? C4 1
HETATM 110 C C5 . MAN A 1 . ? 10.600 21.980 19.250 1.00 0.00 ? 6 MAN ? C5 1
HETATM 111 C C6 . MAN A 1 . ? 11.750 22.400 20.090 1.00 0.00 ? 6 MAN ? C6 1
HETATM 112 O O2 . MAN A 1 . ? 7.050 22.460 19.720 1.00 0.00 ? 6 MAN ? O2 1
HETATM 113 O O3 . MAN A 1 . ? 7.920 23.740 17.460 1.00 0.00 ? 6 MAN ? O3 1
HETATM 114 O O4 . MAN A 1 . ? 10.660 23.990 17.920 1.00 0.00 ? 6 MAN ? O4 1
HETATM 115 O O5 . MAN A 1 . ? 9.790 21.080 20.020 1.00 0.00 ? 6 MAN ? O5 1
HETATM 116 O O6 . MAN A 1 . ? 12.620 21.210 20.290 1.00 0.00 ? 6 MAN ? O6 1
HETATM 117 H H1 . MAN A 1 . ? 7.930 20.070 20.150 1.00 0.00 ? 6 MAN ? H1 1
HETATM 118 H H2 . MAN A 1 . ? 6.990 21.260 18.070 1.00 0.00 ? 6 MAN ? H2 1
HETATM 119 H H3 . MAN A 1 . ? 9.130 22.100 17.090 1.00 0.00 ? 6 MAN ? H3 1
HETATM 120 H H4 . MAN A 1 . ? 9.370 23.710 19.590 1.00 0.00 ? 6 MAN ? H4 1
HETATM 121 H H5 . MAN A 1 . ? 10.980 21.460 18.360 1.00 0.00 ? 6 MAN ? H5 1
HETATM 122 H H61 . MAN A 1 . ? 11.490 22.850 21.040 1.00 0.00 ? 6 MAN ? H61 1
HETATM 123 H H62 . MAN A 1 . ? 12.380 23.080 19.510 1.00 0.00 ? 6 MAN ? H62 1
HETATM 124 H H6O . MAN A 1 . ? 12.050 20.550 20.690 1.00 0.00 ? 6 MAN ? H6O 1
HETATM 125 H H4O . MAN A 1 . ? 10.170 24.350 17.180 1.00 0.00 ? 6 MAN ? H4O 1
HETATM 126 H H3O . MAN A 1 . ? 7.870 24.340 18.200 1.00 0.00 ? 6 MAN ? H3O 1
HETATM 127 H H2O . MAN A 1 . ? 6.530 23.180 19.380 1.00 0.00 ? 6 MAN ? H2O 1
HETATM 128 H HO1 . ROH B 2 . ? 8.330 16.190 13.700 1.00 0.00 ? 1 ROH ? HO1 1
HETATM 129 O O1 . ROH B 2 . ? 8.150 16.310 14.640 1.00 0.00 ? 1 ROH ? O1 1
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