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 "2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-beta-D-galactopyranose-(1-4)-alpha-D-glucopyranose" 545.490 1 ? ? ? ?
2 non-polymer syn ? ? 1 ? ? ? ?
3 non-polymer syn "1-(2,4-dihydroxyphenyl)-1,3-dihydro-2H-benzimidazol-2-one" 242.230 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 MEX 1 4 4 MEX MEX ? .
#
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
GAL "D-saccharide, beta linking" . beta-D-galactopyranose "beta-D-galactose; D-galactose; galactose"
"C6 H12 O6" 180.156
GLC "D-saccharide, alpha linking" . alpha-D-glucopyranose "alpha-D-glucose; D-glucose; glucose"
"C6 H12 O6" 180.156
MEX non-polymer . "1-(2,4-dihydroxyphenyl)-1,3-dihydro-2H-benzimidazol-2-one" ?
"C13 H10 N2 O3" 242.230
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" ? ?
?
#
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 . O4 ? ? ? 1_555 A GAL . C1 ? ? ? GLC 1 ? GAL 2 1_555 ? ? ? ? ? ? ? 1.435 sing ?
covale2 covale both ? A GAL . O4 ? ? ? 1_555 A NAG . C1 ? ? ? GAL 2 ? NAG 3 1_555 ? ? ? ? ? ? ? 1.497 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 . GLC 1 ? ? 1.38
2 1 O3 . GAL 2 ? ? CH3 . MEX 4 ? ? 1.51
#
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 . GLC 1 ? O1 ? A GLC 1 O1
2 1 N 1 . NAG 3 ? C7 ? A NAG 3 C7
3 1 N 1 . NAG 3 ? C8 ? A NAG 3 C8
4 1 N 1 . NAG 3 ? O7 ? A NAG 3 O7
5 1 N 1 . MEX 4 ? C1 ? C MEX 1 C1
6 1 N 1 . MEX 4 ? C2 ? C MEX 1 C2
7 1 N 1 . MEX 4 ? C3 ? C MEX 1 C3
8 1 N 1 . MEX 4 ? C4 ? C MEX 1 C4
9 1 N 1 . MEX 4 ? C5 ? C MEX 1 C5
10 1 N 1 . MEX 4 ? C6 ? C MEX 1 C6
11 1 N 1 . MEX 4 ? O7 ? C MEX 1 O7
12 1 N 1 . MEX 4 ? O8 ? C MEX 1 O8
13 1 N 1 . MEX 4 ? N9 ? C MEX 1 N9
14 1 N 1 . MEX 4 ? C10 ? C MEX 1 C10
15 1 N 1 . MEX 4 ? C11 ? C MEX 1 C11
16 1 N 1 . MEX 4 ? N12 ? C MEX 1 N12
17 1 N 1 . MEX 4 ? C13 ? C MEX 1 C13
18 1 N 1 . MEX 4 ? C14 ? C MEX 1 C14
19 1 N 1 . MEX 4 ? C15 ? C MEX 1 C15
20 1 N 1 . MEX 4 ? C16 ? C MEX 1 C16
21 1 N 1 . MEX 4 ? C17 ? C MEX 1 C17
22 1 N 1 . MEX 4 ? O18 ? C MEX 1 O18
#
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 GLC 1 . GLC 1 ? GLC 2 n
A 1 GAL 2 . GAL 2 ? GAL 3 n
A 1 NAG 3 . NAG 3 ? NAG 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
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
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
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
#
_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 DGlcpNAcb1-4DGalpb1-4DGlcpa1-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 GAL C1 O1 1 GLC O4 HO4 sing ?
2 1 3 NAG C1 O1 2 GAL 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 GLC 1 n
1 GAL 2 n
1 NAG 3 n
#
loop_
_pdbx_entity_nonpoly.entity_id
_pdbx_entity_nonpoly.name
_pdbx_entity_nonpoly.comp_id
2 ? ROH
3 "1-(2,4-dihydroxyphenyl)-1,3-dihydro-2H-benzimidazol-2-one" MEX
#
_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 . ? 15.910 10.110 7.730 1.00 0.00 ? 1 GLC ? C1 1
HETATM 2 C C2 . GLC A 1 . ? 14.830 10.650 8.710 1.00 0.00 ? 1 GLC ? C2 1
HETATM 3 C C3 . GLC A 1 . ? 15.410 11.000 10.090 1.00 0.00 ? 1 GLC ? C3 1
HETATM 4 C C4 . GLC A 1 . ? 16.340 9.940 10.740 1.00 0.00 ? 1 GLC ? C4 1
HETATM 5 C C5 . GLC A 1 . ? 17.390 9.630 9.710 1.00 0.00 ? 1 GLC ? C5 1
HETATM 6 C C6 . GLC A 1 . ? 18.370 8.560 10.230 1.00 0.00 ? 1 GLC ? C6 1
HETATM 7 O O2 . GLC A 1 . ? 14.390 11.980 8.220 1.00 0.00 ? 1 GLC ? O2 1
HETATM 8 O O3 . GLC A 1 . ? 14.330 11.070 10.990 1.00 0.00 ? 1 GLC ? O3 1
HETATM 9 O O4 . GLC A 1 . ? 16.990 10.510 11.950 1.00 0.00 ? 1 GLC ? O4 1
HETATM 10 O O5 . GLC A 1 . ? 16.760 9.120 8.410 1.00 0.00 ? 1 GLC ? O5 1
HETATM 11 O O6 . GLC A 1 . ? 19.670 8.620 9.540 1.00 0.00 ? 1 GLC ? O6 1
HETATM 12 H H1 . GLC A 1 . ? 16.550 10.920 7.380 1.00 0.00 ? 1 GLC ? H1 1
HETATM 13 H H2 . GLC A 1 . ? 13.980 9.960 8.720 1.00 0.00 ? 1 GLC ? H2 1
HETATM 14 H H3 . GLC A 1 . ? 15.830 12.010 10.100 1.00 0.00 ? 1 GLC ? H3 1
HETATM 15 H H4 . GLC A 1 . ? 15.780 9.060 11.060 1.00 0.00 ? 1 GLC ? H4 1
HETATM 16 H H5 . GLC A 1 . ? 17.960 10.540 9.480 1.00 0.00 ? 1 GLC ? H5 1
HETATM 17 H H61 . GLC A 1 . ? 18.670 8.810 11.250 1.00 0.00 ? 1 GLC ? H61 1
HETATM 18 H H62 . GLC A 1 . ? 18.040 7.530 10.130 1.00 0.00 ? 1 GLC ? H62 1
HETATM 19 H H6O . GLC A 1 . ? 20.160 9.390 9.830 1.00 0.00 ? 1 GLC ? H6O 1
HETATM 20 H H3O . GLC A 1 . ? 14.680 11.100 11.880 1.00 0.00 ? 1 GLC ? H3O 1
HETATM 21 H H2O . GLC A 1 . ? 13.680 12.300 8.770 1.00 0.00 ? 1 GLC ? H2O 1
HETATM 22 C C1 . GAL A 1 . ? 16.840 9.840 13.210 1.00 0.00 ? 2 GAL ? C1 1
HETATM 23 C C2 . GAL A 1 . ? 17.900 10.320 14.230 1.00 0.00 ? 2 GAL ? C2 1
HETATM 24 C C3 . GAL A 1 . ? 17.610 10.200 15.770 1.00 0.00 ? 2 GAL ? C3 1
HETATM 25 C C4 . GAL A 1 . ? 16.070 10.430 16.100 1.00 0.00 ? 2 GAL ? C4 1
HETATM 26 C C5 . GAL A 1 . ? 15.100 9.720 15.130 1.00 0.00 ? 2 GAL ? C5 1
HETATM 27 C C6 . GAL A 1 . ? 13.690 10.070 15.400 1.00 0.00 ? 2 GAL ? C6 1
HETATM 28 O O2 . GAL A 1 . ? 19.160 9.590 13.910 1.00 0.00 ? 2 GAL ? O2 1
HETATM 29 O O3 . GAL A 1 . ? 18.490 11.020 16.680 1.00 0.00 ? 2 GAL ? O3 1
HETATM 30 O O4 . GAL A 1 . ? 15.850 11.900 15.840 1.00 0.00 ? 2 GAL ? O4 1
HETATM 31 O O5 . GAL A 1 . ? 15.500 10.170 13.780 1.00 0.00 ? 2 GAL ? O5 1
HETATM 32 O O6 . GAL A 1 . ? 12.800 9.060 14.860 1.00 0.00 ? 2 GAL ? O6 1
HETATM 33 H H1 . GAL A 1 . ? 16.900 8.750 13.190 1.00 0.00 ? 2 GAL ? H1 1
HETATM 34 H H2 . GAL A 1 . ? 18.170 11.360 14.060 1.00 0.00 ? 2 GAL ? H2 1
HETATM 35 H H3 . GAL A 1 . ? 17.810 9.160 16.030 1.00 0.00 ? 2 GAL ? H3 1
HETATM 36 H H4 . GAL A 1 . ? 15.910 10.070 17.110 1.00 0.00 ? 2 GAL ? H4 1
HETATM 37 H H5 . GAL A 1 . ? 15.240 8.640 15.120 1.00 0.00 ? 2 GAL ? H5 1
HETATM 38 H H61 . GAL A 1 . ? 13.420 10.100 16.460 1.00 0.00 ? 2 GAL ? H61 1
HETATM 39 H H62 . GAL A 1 . ? 13.410 11.040 14.990 1.00 0.00 ? 2 GAL ? H62 1
HETATM 40 H H6O . GAL A 1 . ? 13.180 8.830 14.010 1.00 0.00 ? 2 GAL ? H6O 1
HETATM 41 H H2O . GAL A 1 . ? 19.010 8.650 14.020 1.00 0.00 ? 2 GAL ? H2O 1
HETATM 42 C C1 . NAG A 1 . ? 15.790 12.780 17.050 1.00 0.00 ? 3 NAG ? C1 1
HETATM 43 C C2 . NAG A 1 . ? 16.160 14.320 16.810 1.00 0.00 ? 3 NAG ? C2 1
HETATM 44 C C3 . NAG A 1 . ? 15.970 15.110 18.110 1.00 0.00 ? 3 NAG ? C3 1
HETATM 45 C C4 . NAG A 1 . ? 14.720 14.740 18.860 1.00 0.00 ? 3 NAG ? C4 1
HETATM 46 C C5 . NAG A 1 . ? 14.480 13.280 19.090 1.00 0.00 ? 3 NAG ? C5 1
HETATM 47 C C6 . NAG A 1 . ? 13.120 13.010 19.700 1.00 0.00 ? 3 NAG ? C6 1
HETATM 48 N N2 . NAG A 1 . ? 17.520 14.380 16.250 1.00 0.00 ? 3 NAG ? N2 1
HETATM 49 O O3 . NAG A 1 . ? 15.810 16.550 17.820 1.00 0.00 ? 3 NAG ? O3 1
HETATM 50 O O4 . NAG A 1 . ? 14.900 15.340 20.140 1.00 0.00 ? 3 NAG ? O4 1
HETATM 51 O O5 . NAG A 1 . ? 14.490 12.660 17.710 1.00 0.00 ? 3 NAG ? O5 1
HETATM 52 O O6 . NAG A 1 . ? 12.920 11.560 19.740 1.00 0.00 ? 3 NAG ? O6 1
HETATM 53 H H1 . NAG A 1 . ? 16.560 12.380 17.710 1.00 0.00 ? 3 NAG ? H1 1
HETATM 54 H H2 . NAG A 1 . ? 15.430 14.800 16.150 1.00 0.00 ? 3 NAG ? H2 1
HETATM 55 H H3 . NAG A 1 . ? 16.880 14.980 18.700 1.00 0.00 ? 3 NAG ? H3 1
HETATM 56 H H4 . NAG A 1 . ? 13.880 15.220 18.360 1.00 0.00 ? 3 NAG ? H4 1
HETATM 57 H H5 . NAG A 1 . ? 15.310 12.830 19.640 1.00 0.00 ? 3 NAG ? H5 1
HETATM 58 H H61 . NAG A 1 . ? 13.090 13.340 20.740 1.00 0.00 ? 3 NAG ? H61 1
HETATM 59 H H62 . NAG A 1 . ? 12.400 13.420 18.990 1.00 0.00 ? 3 NAG ? H62 1
HETATM 60 H H6O . NAG A 1 . ? 12.860 11.330 18.810 1.00 0.00 ? 3 NAG ? H6O 1
HETATM 61 H H4O . NAG A 1 . ? 15.750 15.110 20.520 1.00 0.00 ? 3 NAG ? H4O 1
HETATM 62 H H3O . NAG A 1 . ? 15.280 17.000 18.480 1.00 0.00 ? 3 NAG ? H3O 1
HETATM 63 H H2N . NAG A 1 . ? 18.300 14.130 16.850 1.00 0.00 ? 3 NAG ? H2N 1
HETATM 64 C C2N . NAG A 1 . ? 17.690 14.520 14.920 1.00 0.00 ? 3 NAG ? C2N 1
HETATM 65 O O2N . NAG A 1 . ? 16.720 14.790 14.200 1.00 0.00 ? 3 NAG ? O2N 1
HETATM 66 C CME . NAG A 1 . ? 19.150 14.420 14.310 1.00 0.00 ? 3 NAG ? CME 1
HETATM 67 H H3M . NAG A 1 . ? 19.150 14.290 13.230 1.00 0.00 ? 3 NAG ? H3M 1
HETATM 68 H H2M . NAG A 1 . ? 19.810 15.250 14.580 1.00 0.00 ? 3 NAG ? H2M 1
HETATM 69 H H1M . NAG A 1 . ? 19.570 13.470 14.620 1.00 0.00 ? 3 NAG ? H1M 1
HETATM 70 H HO1 . ROH B 2 . ? 14.630 8.920 6.910 1.00 0.00 ? 1 ROH ? HO1 1
HETATM 71 O O1 . ROH B 2 . ? 15.330 9.510 6.630 1.00 0.00 ? 1 ROH ? O1 1
HETATM 72 H H2 . MEX C 3 . ? 20.490 10.970 17.600 1.00 0.00 ? 4 MEX ? H2 1
HETATM 73 H H1 . MEX C 3 . ? 19.560 9.610 17.890 1.00 0.00 ? 4 MEX ? H1 1
HETATM 74 H H3 . MEX C 3 . ? 20.250 9.720 16.320 1.00 0.00 ? 4 MEX ? H3 1
HETATM 75 C CH3 . MEX C 3 . ? 19.770 10.330 17.090 1.00 0.00 ? 4 MEX ? CH3 1
#