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-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-3)-[alpha-L-fucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose" 837.771 1 ? ? ? ?
2 non-polymer syn ? ? 1 ? ? ? ?
3 non-polymer syn 2-acetamido-2-deoxy-beta-D-galactopyranose 221.208 1 ? ? ? ?
#
loop_
_pdbx_nonpoly_scheme.asym_id
_pdbx_nonpoly_scheme.entity_id
_pdbx_nonpoly_scheme.mon_id
_pdbx_nonpoly_scheme.ndb_seq_num
_pdbx_nonpoly_scheme.pdb_seq_num
_pdbx_nonpoly_scheme.auth_seq_num
_pdbx_nonpoly_scheme.pdb_mon_id
_pdbx_nonpoly_scheme.auth_mon_id
_pdbx_nonpoly_scheme.pdb_strand_id
_pdbx_nonpoly_scheme.pdb_ins_code
B 2 ROH 1 1 1 ROH ROH ? .
C 3 NGA 1 6 6 NGA NGA ? .
#
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
GAL "D-saccharide, beta linking" . beta-D-galactopyranose "beta-D-galactose; D-galactose; galactose"
"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
NGA "D-saccharide, beta linking" . 2-acetamido-2-deoxy-beta-D-galactopyranose "N-acetyl-beta-D-galactosamine; 2-acetamido-2-deoxy-beta-D-galactose; 2-acetamido-2-deoxy-D-galactose; 2-acetamido-2-deoxy-galactose; N-ACETYL-D-GALACTOSAMINE"
"C8 H15 N O6" 221.208
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 GAL . O3 ? ? ? 1_555 A NAG . C1 ? ? ? GAL 1 ? NAG 2 1_555 ? ? ? ? ? ? ? 1.456 sing ?
covale2 covale both ? A NAG . O3 ? ? ? 1_555 A GAL . C1 ? ? ? NAG 2 ? GAL 3 1_555 ? ? ? ? ? ? ? 1.470 sing ?
covale3 covale both ? A NAG . O4 ? ? ? 1_555 A FUC . C1 ? ? ? NAG 2 ? FUC 5 1_555 ? ? ? ? ? ? ? 1.477 sing ?
covale4 covale both ? A GAL . O2 ? ? ? 1_555 A FUC . C1 ? ? ? GAL 3 ? FUC 4 1_555 ? ? ? ? ? ? ? 1.513 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 ?
C N N 3 ?
#
_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
#
loop_
_pdbx_validate_close_contact.id
_pdbx_validate_close_contact.PDB_model_num
_pdbx_validate_close_contact.auth_atom_id_1
_pdbx_validate_close_contact.auth_asym_id_1
_pdbx_validate_close_contact.auth_comp_id_1
_pdbx_validate_close_contact.auth_seq_id_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
_pdbx_validate_close_contact.auth_asym_id_2
_pdbx_validate_close_contact.auth_comp_id_2
_pdbx_validate_close_contact.auth_seq_id_2
_pdbx_validate_close_contact.PDB_ins_code_2
_pdbx_validate_close_contact.label_alt_id_2
_pdbx_validate_close_contact.dist
1 1 O1 . ROH 1 ? ? C1 . GAL 1 ? ? 1.45
2 1 O3 . GAL 3 ? ? C1 . NGA 6 ? ? 1.57
#
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 . GAL 1 ? O1 ? A GAL 1 O1
2 1 N 1 . NAG 2 ? C7 ? A NAG 2 C7
3 1 N 1 . NAG 2 ? C8 ? A NAG 2 C8
4 1 N 1 . NAG 2 ? O7 ? A NAG 2 O7
5 1 N 1 . NGA 6 ? C7 ? C NGA 1 C7
6 1 N 1 . NGA 6 ? C8 ? C NGA 1 C8
7 1 N 1 . NGA 6 ? O1 ? C NGA 1 O1
8 1 N 1 . NGA 6 ? O7 ? C NGA 1 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 GAL 1 . GAL 1 ? GAL 2 n
A 1 NAG 2 . NAG 2 ? NAG 3 n
A 1 GAL 3 . GAL 3 ? GAL 4 n
A 1 FUC 4 . FUC 4 ? FUC 5 n
A 1 FUC 5 . FUC 5 ? FUC 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
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
GAL "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGalpb
GAL "COMMON NAME" GMML 1.0 b-D-galactopyranose
GAL "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Galp
GAL "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Gal
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
NGA "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGalpNAcb
NGA "COMMON NAME" GMML 1.0 N-acetyl-b-D-galactopyranosamine
NGA "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-GalpNAc
NGA "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 GalNAc
#
_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 "LFucpa1-2DGalpb1-3[LFucpa1-4]DGlcpNAcb1-3DGalpb1-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 GAL O3 HO3 sing ?
2 1 3 GAL C1 O1 2 NAG O3 HO3 sing ?
3 1 4 FUC C1 O1 3 GAL O2 HO2 sing ?
4 1 5 FUC C1 O1 2 NAG O4 HO4 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 GAL 1 n
1 NAG 2 n
1 GAL 3 n
1 FUC 4 n
1 FUC 5 n
#
loop_
_pdbx_entity_nonpoly.entity_id
_pdbx_entity_nonpoly.name
_pdbx_entity_nonpoly.comp_id
2 ? ROH
3 2-acetamido-2-deoxy-beta-D-galactopyranose NGA
#
_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 . GAL A 1 . ? 17.130 11.490 21.380 1.00 0.00 ? 1 GAL ? C1 1
HETATM 2 C C2 . GAL A 1 . ? 16.820 11.810 19.880 1.00 0.00 ? 1 GAL ? C2 1
HETATM 3 C C3 . GAL A 1 . ? 16.030 13.110 19.850 1.00 0.00 ? 1 GAL ? C3 1
HETATM 4 C C4 . GAL A 1 . ? 14.800 13.110 20.780 1.00 0.00 ? 1 GAL ? C4 1
HETATM 5 C C5 . GAL A 1 . ? 15.220 12.780 22.230 1.00 0.00 ? 1 GAL ? C5 1
HETATM 6 C C6 . GAL A 1 . ? 14.000 12.840 23.180 1.00 0.00 ? 1 GAL ? C6 1
HETATM 7 O O2 . GAL A 1 . ? 18.080 11.980 19.060 1.00 0.00 ? 1 GAL ? O2 1
HETATM 8 O O3 . GAL A 1 . ? 15.490 13.330 18.490 1.00 0.00 ? 1 GAL ? O3 1
HETATM 9 O O4 . GAL A 1 . ? 13.810 12.250 20.320 1.00 0.00 ? 1 GAL ? O4 1
HETATM 10 O O5 . GAL A 1 . ? 15.950 11.490 22.170 1.00 0.00 ? 1 GAL ? O5 1
HETATM 11 O O6 . GAL A 1 . ? 14.420 12.560 24.480 1.00 0.00 ? 1 GAL ? O6 1
HETATM 12 H H1 . GAL A 1 . ? 17.510 10.470 21.380 1.00 0.00 ? 1 GAL ? H1 1
HETATM 13 H H2 . GAL A 1 . ? 16.230 11.040 19.370 1.00 0.00 ? 1 GAL ? H2 1
HETATM 14 H H3 . GAL A 1 . ? 16.740 13.900 20.090 1.00 0.00 ? 1 GAL ? H3 1
HETATM 15 H H4 . GAL A 1 . ? 14.300 14.080 20.720 1.00 0.00 ? 1 GAL ? H4 1
HETATM 16 H H5 . GAL A 1 . ? 15.900 13.570 22.550 1.00 0.00 ? 1 GAL ? H5 1
HETATM 17 H H61 . GAL A 1 . ? 13.250 12.080 22.930 1.00 0.00 ? 1 GAL ? H61 1
HETATM 18 H H62 . GAL A 1 . ? 13.610 13.850 23.160 1.00 0.00 ? 1 GAL ? H62 1
HETATM 19 H H2O . GAL A 1 . ? 18.740 12.390 19.620 1.00 0.00 ? 1 GAL ? H2O 1
HETATM 20 H H6O . GAL A 1 . ? 15.180 13.130 24.640 1.00 0.00 ? 1 GAL ? H6O 1
HETATM 21 H H4O . GAL A 1 . ? 13.440 12.540 19.490 1.00 0.00 ? 1 GAL ? H4O 1
HETATM 22 C C1 . NAG A 1 . ? 15.890 14.600 17.900 1.00 0.00 ? 2 NAG ? C1 1
HETATM 23 C C2 . NAG A 1 . ? 15.550 14.570 16.410 1.00 0.00 ? 2 NAG ? C2 1
HETATM 24 C C3 . NAG A 1 . ? 16.030 15.850 15.800 1.00 0.00 ? 2 NAG ? C3 1
HETATM 25 C C4 . NAG A 1 . ? 15.420 17.150 16.410 1.00 0.00 ? 2 NAG ? C4 1
HETATM 26 C C5 . NAG A 1 . ? 15.860 17.000 17.920 1.00 0.00 ? 2 NAG ? C5 1
HETATM 27 C C6 . NAG A 1 . ? 15.470 18.210 18.770 1.00 0.00 ? 2 NAG ? C6 1
HETATM 28 N N2 . NAG A 1 . ? 16.250 13.490 15.800 1.00 0.00 ? 2 NAG ? N2 1
HETATM 29 O O3 . NAG A 1 . ? 15.790 15.860 14.320 1.00 0.00 ? 2 NAG ? O3 1
HETATM 30 O O4 . NAG A 1 . ? 16.000 18.330 15.850 1.00 0.00 ? 2 NAG ? O4 1
HETATM 31 O O5 . NAG A 1 . ? 15.240 15.790 18.440 1.00 0.00 ? 2 NAG ? O5 1
HETATM 32 O O6 . NAG A 1 . ? 14.050 18.320 18.720 1.00 0.00 ? 2 NAG ? O6 1
HETATM 33 H H1 . NAG A 1 . ? 16.980 14.650 17.940 1.00 0.00 ? 2 NAG ? H1 1
HETATM 34 H H2 . NAG A 1 . ? 14.490 14.430 16.200 1.00 0.00 ? 2 NAG ? H2 1
HETATM 35 H H3 . NAG A 1 . ? 17.110 15.940 15.910 1.00 0.00 ? 2 NAG ? H3 1
HETATM 36 H H4 . NAG A 1 . ? 14.350 17.270 16.270 1.00 0.00 ? 2 NAG ? H4 1
HETATM 37 H H5 . NAG A 1 . ? 16.930 16.880 18.030 1.00 0.00 ? 2 NAG ? H5 1
HETATM 38 H H61 . NAG A 1 . ? 15.730 17.930 19.790 1.00 0.00 ? 2 NAG ? H61 1
HETATM 39 H H62 . NAG A 1 . ? 15.980 19.140 18.520 1.00 0.00 ? 2 NAG ? H62 1
HETATM 40 H H6O . NAG A 1 . ? 13.710 17.770 19.430 1.00 0.00 ? 2 NAG ? H6O 1
HETATM 41 H H2N . NAG A 1 . ? 17.260 13.560 15.840 1.00 0.00 ? 2 NAG ? H2N 1
HETATM 42 C C2N . NAG A 1 . ? 15.700 12.260 15.850 1.00 0.00 ? 2 NAG ? C2N 1
HETATM 43 O O2N . NAG A 1 . ? 14.480 12.030 15.890 1.00 0.00 ? 2 NAG ? O2N 1
HETATM 44 C CME . NAG A 1 . ? 16.640 11.110 15.490 1.00 0.00 ? 2 NAG ? CME 1
HETATM 45 H H3M . NAG A 1 . ? 17.490 11.610 15.020 1.00 0.00 ? 2 NAG ? H3M 1
HETATM 46 H H2M . NAG A 1 . ? 16.820 10.540 16.410 1.00 0.00 ? 2 NAG ? H2M 1
HETATM 47 H H1M . NAG A 1 . ? 16.150 10.470 14.760 1.00 0.00 ? 2 NAG ? H1M 1
HETATM 48 C C1 . GAL A 1 . ? 17.000 15.770 13.490 1.00 0.00 ? 3 GAL ? C1 1
HETATM 49 C C2 . GAL A 1 . ? 16.670 15.530 12.040 1.00 0.00 ? 3 GAL ? C2 1
HETATM 50 C C3 . GAL A 1 . ? 17.840 15.820 11.010 1.00 0.00 ? 3 GAL ? C3 1
HETATM 51 C C4 . GAL A 1 . ? 18.530 17.150 11.330 1.00 0.00 ? 3 GAL ? C4 1
HETATM 52 C C5 . GAL A 1 . ? 18.960 17.170 12.790 1.00 0.00 ? 3 GAL ? C5 1
HETATM 53 C C6 . GAL A 1 . ? 19.830 18.420 13.270 1.00 0.00 ? 3 GAL ? C6 1
HETATM 54 O O2 . GAL A 1 . ? 16.310 14.120 11.840 1.00 0.00 ? 3 GAL ? O2 1
HETATM 55 O O3 . GAL A 1 . ? 17.240 15.810 9.610 1.00 0.00 ? 3 GAL ? O3 1
HETATM 56 O O4 . GAL A 1 . ? 17.590 18.220 11.200 1.00 0.00 ? 3 GAL ? O4 1
HETATM 57 O O5 . GAL A 1 . ? 17.790 17.020 13.630 1.00 0.00 ? 3 GAL ? O5 1
HETATM 58 O O6 . GAL A 1 . ? 21.040 18.390 12.450 1.00 0.00 ? 3 GAL ? O6 1
HETATM 59 H H1 . GAL A 1 . ? 17.610 14.950 13.850 1.00 0.00 ? 3 GAL ? H1 1
HETATM 60 H H2 . GAL A 1 . ? 15.850 16.190 11.770 1.00 0.00 ? 3 GAL ? H2 1
HETATM 61 H H3 . GAL A 1 . ? 18.540 14.990 11.110 1.00 0.00 ? 3 GAL ? H3 1
HETATM 62 H H4 . GAL A 1 . ? 19.500 17.250 10.830 1.00 0.00 ? 3 GAL ? H4 1
HETATM 63 H H5 . GAL A 1 . ? 19.660 16.350 12.910 1.00 0.00 ? 3 GAL ? H5 1
HETATM 64 H H61 . GAL A 1 . ? 19.260 19.350 13.150 1.00 0.00 ? 3 GAL ? H61 1
HETATM 65 H H62 . GAL A 1 . ? 20.020 18.380 14.340 1.00 0.00 ? 3 GAL ? H62 1
HETATM 66 H H6O . GAL A 1 . ? 21.330 19.310 12.380 1.00 0.00 ? 3 GAL ? H6O 1
HETATM 67 H H4O . GAL A 1 . ? 17.270 18.200 10.290 1.00 0.00 ? 3 GAL ? H4O 1
HETATM 68 C C1 . FUC A 1 . ? 14.980 13.910 11.150 1.00 0.00 ? 4 FUC ? C1 1
HETATM 69 C C2 . FUC A 1 . ? 14.780 12.450 10.740 1.00 0.00 ? 4 FUC ? C2 1
HETATM 70 C C3 . FUC A 1 . ? 14.450 11.470 11.890 1.00 0.00 ? 4 FUC ? C3 1
HETATM 71 C C4 . FUC A 1 . ? 13.310 11.990 12.850 1.00 0.00 ? 4 FUC ? C4 1
HETATM 72 C C5 . FUC A 1 . ? 13.640 13.560 13.220 1.00 0.00 ? 4 FUC ? C5 1
HETATM 73 C C6 . FUC A 1 . ? 12.620 14.300 14.070 1.00 0.00 ? 4 FUC ? C6 1
HETATM 74 O O2 . FUC A 1 . ? 15.950 11.970 10.000 1.00 0.00 ? 4 FUC ? O2 1
HETATM 75 O O3 . FUC A 1 . ? 14.020 10.140 11.300 1.00 0.00 ? 4 FUC ? O3 1
HETATM 76 O O4 . FUC A 1 . ? 12.030 11.930 12.170 1.00 0.00 ? 4 FUC ? O4 1
HETATM 77 O O5 . FUC A 1 . ? 13.800 14.320 11.990 1.00 0.00 ? 4 FUC ? O5 1
HETATM 78 H H1 . FUC A 1 . ? 15.010 14.580 10.290 1.00 0.00 ? 4 FUC ? H1 1
HETATM 79 H H2 . FUC A 1 . ? 13.970 12.390 10.010 1.00 0.00 ? 4 FUC ? H2 1
HETATM 80 H H3 . FUC A 1 . ? 15.390 11.390 12.430 1.00 0.00 ? 4 FUC ? H3 1
HETATM 81 H H4 . FUC A 1 . ? 13.180 11.370 13.730 1.00 0.00 ? 4 FUC ? H4 1
HETATM 82 H H5 . FUC A 1 . ? 14.620 13.520 13.700 1.00 0.00 ? 4 FUC ? H5 1
HETATM 83 H H61 . FUC A 1 . ? 11.690 14.500 13.540 1.00 0.00 ? 4 FUC ? H61 1
HETATM 84 H H62 . FUC A 1 . ? 13.060 15.260 14.360 1.00 0.00 ? 4 FUC ? H62 1
HETATM 85 H H63 . FUC A 1 . ? 12.410 13.860 15.040 1.00 0.00 ? 4 FUC ? H63 1
HETATM 86 H H4O . FUC A 1 . ? 11.600 11.100 12.420 1.00 0.00 ? 4 FUC ? H4O 1
HETATM 87 H H3O . FUC A 1 . ? 13.760 9.600 12.050 1.00 0.00 ? 4 FUC ? H3O 1
HETATM 88 H H2O . FUC A 1 . ? 16.660 11.820 10.630 1.00 0.00 ? 4 FUC ? H2O 1
HETATM 89 C C1 . FUC A 1 . ? 15.010 19.390 15.570 1.00 0.00 ? 5 FUC ? C1 1
HETATM 90 C C2 . FUC A 1 . ? 15.850 20.650 15.180 1.00 0.00 ? 5 FUC ? C2 1
HETATM 91 C C3 . FUC A 1 . ? 16.470 20.520 13.790 1.00 0.00 ? 5 FUC ? C3 1
HETATM 92 C C4 . FUC A 1 . ? 15.430 20.250 12.680 1.00 0.00 ? 5 FUC ? C4 1
HETATM 93 C C5 . FUC A 1 . ? 14.870 18.890 13.090 1.00 0.00 ? 5 FUC ? C5 1
HETATM 94 C C6 . FUC A 1 . ? 13.860 18.330 12.100 1.00 0.00 ? 5 FUC ? C6 1
HETATM 95 O O2 . FUC A 1 . ? 16.910 20.910 16.180 1.00 0.00 ? 5 FUC ? O2 1
HETATM 96 O O3 . FUC A 1 . ? 17.270 21.740 13.490 1.00 0.00 ? 5 FUC ? O3 1
HETATM 97 O O4 . FUC A 1 . ? 14.390 21.230 12.550 1.00 0.00 ? 5 FUC ? O4 1
HETATM 98 O O5 . FUC A 1 . ? 14.150 19.040 14.420 1.00 0.00 ? 5 FUC ? O5 1
HETATM 99 H H1 . FUC A 1 . ? 14.450 19.710 16.450 1.00 0.00 ? 5 FUC ? H1 1
HETATM 100 H H2 . FUC A 1 . ? 15.160 21.500 15.230 1.00 0.00 ? 5 FUC ? H2 1
HETATM 101 H H3 . FUC A 1 . ? 17.170 19.690 13.810 1.00 0.00 ? 5 FUC ? H3 1
HETATM 102 H H4 . FUC A 1 . ? 15.900 20.180 11.700 1.00 0.00 ? 5 FUC ? H4 1
HETATM 103 H H5 . FUC A 1 . ? 15.740 18.240 13.170 1.00 0.00 ? 5 FUC ? H5 1
HETATM 104 H H61 . FUC A 1 . ? 13.740 17.330 12.500 1.00 0.00 ? 5 FUC ? H61 1
HETATM 105 H H62 . FUC A 1 . ? 14.130 18.200 11.050 1.00 0.00 ? 5 FUC ? H62 1
HETATM 106 H H63 . FUC A 1 . ? 12.920 18.890 12.040 1.00 0.00 ? 5 FUC ? H63 1
HETATM 107 H H4O . FUC A 1 . ? 14.780 22.110 12.470 1.00 0.00 ? 5 FUC ? H4O 1
HETATM 108 H H3O . FUC A 1 . ? 17.810 21.630 12.700 1.00 0.00 ? 5 FUC ? H3O 1
HETATM 109 H H2O . FUC A 1 . ? 17.500 20.160 16.180 1.00 0.00 ? 5 FUC ? H2O 1
HETATM 110 H HO1 . ROH B 2 . ? 18.200 11.940 22.880 1.00 0.00 ? 1 ROH ? HO1 1
HETATM 111 O O1 . ROH B 2 . ? 18.070 12.380 22.030 1.00 0.00 ? 1 ROH ? O1 1
HETATM 112 C C1 . NGA C 3 . ? 18.300 15.900 8.460 1.00 0.00 ? 6 NGA ? C1 1
HETATM 113 C C2 . NGA C 3 . ? 17.800 15.260 7.150 1.00 0.00 ? 6 NGA ? C2 1
HETATM 114 C C3 . NGA C 3 . ? 17.590 13.740 7.460 1.00 0.00 ? 6 NGA ? C3 1
HETATM 115 C C4 . NGA C 3 . ? 18.840 12.940 7.880 1.00 0.00 ? 6 NGA ? C4 1
HETATM 116 C C5 . NGA C 3 . ? 19.450 13.690 9.060 1.00 0.00 ? 6 NGA ? C5 1
HETATM 117 C C6 . NGA C 3 . ? 20.850 13.180 9.410 1.00 0.00 ? 6 NGA ? C6 1
HETATM 118 N N2 . NGA C 3 . ? 16.630 15.890 6.570 1.00 0.00 ? 6 NGA ? N2 1
HETATM 119 O O3 . NGA C 3 . ? 16.880 13.160 6.290 1.00 0.00 ? 6 NGA ? O3 1
HETATM 120 O O4 . NGA C 3 . ? 19.840 12.940 6.780 1.00 0.00 ? 6 NGA ? O4 1
HETATM 121 O O5 . NGA C 3 . ? 19.520 15.160 8.920 1.00 0.00 ? 6 NGA ? O5 1
HETATM 122 O O6 . NGA C 3 . ? 21.250 13.640 10.650 1.00 0.00 ? 6 NGA ? O6 1
HETATM 123 H H1 . NGA C 3 . ? 18.500 16.960 8.300 1.00 0.00 ? 6 NGA ? H1 1
HETATM 124 H H2 . NGA C 3 . ? 18.570 15.370 6.380 1.00 0.00 ? 6 NGA ? H2 1
HETATM 125 H H3 . NGA C 3 . ? 16.980 13.700 8.360 1.00 0.00 ? 6 NGA ? H3 1
HETATM 126 H H4 . NGA C 3 . ? 18.620 11.920 8.190 1.00 0.00 ? 6 NGA ? H4 1
HETATM 127 H H5 . NGA C 3 . ? 18.800 13.450 9.910 1.00 0.00 ? 6 NGA ? H5 1
HETATM 128 H H61 . NGA C 3 . ? 21.590 13.430 8.640 1.00 0.00 ? 6 NGA ? H61 1
HETATM 129 H H62 . NGA C 3 . ? 20.850 12.090 9.500 1.00 0.00 ? 6 NGA ? H62 1
HETATM 130 H H6O . NGA C 3 . ? 21.270 14.590 10.580 1.00 0.00 ? 6 NGA ? H6O 1
HETATM 131 H H4O . NGA C 3 . ? 19.990 12.010 6.610 1.00 0.00 ? 6 NGA ? H4O 1
HETATM 132 H H3O . NGA C 3 . ? 17.350 13.150 5.450 1.00 0.00 ? 6 NGA ? H3O 1
HETATM 133 H H2N . NGA C 3 . ? 15.880 15.220 6.660 1.00 0.00 ? 6 NGA ? H2N 1
HETATM 134 C C2N . NGA C 3 . ? 16.730 16.800 5.610 1.00 0.00 ? 6 NGA ? C2N 1
HETATM 135 C CME . NGA C 3 . ? 16.220 16.430 4.210 1.00 0.00 ? 6 NGA ? CME 1
HETATM 136 H H3M . NGA C 3 . ? 15.310 15.840 4.330 1.00 0.00 ? 6 NGA ? H3M 1
HETATM 137 H H2M . NGA C 3 . ? 16.050 17.370 3.700 1.00 0.00 ? 6 NGA ? H2M 1
HETATM 138 H H1M . NGA C 3 . ? 16.920 15.800 3.670 1.00 0.00 ? 6 NGA ? H1M 1
HETATM 139 O O2N . NGA C 3 . ? 17.410 17.760 5.750 1.00 0.00 ? 6 NGA ? O2N 1
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