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-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-mannopyranose" 748.682 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
BM3 "D-saccharide, alpha linking" . 2-acetamido-2-deoxy-alpha-D-mannopyranose
"N-acetyl-alpha-D-mannosamine; 2-acetamido-2-deoxy-alpha-D-mannose; 2-acetamido-2-deoxy-D-mannose; 2-acetamido-2-deoxy-mannose; 2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-MANNOPYRANOSE" "C8 H15 N O6" 221.208
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" ? ? ?
#
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 BM3 . O4 ? ? ? 1_555 A NAG . C1 ? ? ? BM3 1 ? NAG 2 1_555 ? ? ? ? ? ? ? 1.451 sing ?
covale2 covale both ? A NAG . O4 ? ? ? 1_555 A MAN . C1 ? ? ? NAG 2 ? MAN 3 1_555 ? ? ? ? ? ? ? 1.485 sing ?
covale3 covale both ? A MAN . O3 ? ? ? 1_555 A MAN . C1 ? ? ? MAN 3 ? MAN 4 1_555 ? ? ? ? ? ? ? 1.515 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 BM3
_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 1.41
#
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 ? . NAG 2 ? "WRONG HAND" .
2 1 C1 ? . MAN 3 ? "WRONG HAND" .
3 1 C1 ? . MAN 4 ? "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 . BM3 1 ? O1 ? A BM3 1 O1
2 1 N 1 . BM3 1 ? C7 ? A BM3 1 C7
3 1 N 1 . BM3 1 ? O7 ? A BM3 1 O7
4 1 N 1 . BM3 1 ? C8 ? A BM3 1 C8
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 BM3 1 . BM3 1 ? BM3 2 n
A 1 NAG 2 . NAG 2 ? NAG 3 n
A 1 MAN 3 . MAN 3 ? MAN 4 n
A 1 MAN 4 . MAN 4 ? MAN 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
BM3 "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DManpNAca
BM3 "COMMON NAME" GMML 1.0 N-acetyl-a-D-mannopyranosamine
BM3 "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-ManpNAc
BM3 "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 ManNAc
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
#
_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 DManpa1-3DManpa1-4DGlcpNAcb1-4DManpNAca1-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 BM3 O4 HO4 sing ?
2 1 3 MAN C1 O1 2 NAG O4 HO4 sing ?
3 1 4 MAN 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 BM3 1 n
1 NAG 2 n
1 MAN 3 n
1 MAN 4 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 . BM3 A 1 . ? 18.450 21.380 18.810 1.00 0.00 ? 1 BM3 ? C1 1
HETATM 2 C C2 . BM3 A 1 . ? 18.840 22.810 18.430 1.00 0.00 ? 1 BM3 ? C2 1
HETATM 3 N N2 . BM3 A 1 . ? 18.260 23.780 19.330 1.00 0.00 ? 1 BM3 ? N2 1
HETATM 4 C C3 . BM3 A 1 . ? 20.380 22.800 18.460 1.00 0.00 ? 1 BM3 ? C3 1
HETATM 5 O O3 . BM3 A 1 . ? 20.940 24.100 18.050 1.00 0.00 ? 1 BM3 ? O3 1
HETATM 6 C C4 . BM3 A 1 . ? 20.890 22.570 19.880 1.00 0.00 ? 1 BM3 ? C4 1
HETATM 7 O O4 . BM3 A 1 . ? 22.410 22.470 19.750 1.00 0.00 ? 1 BM3 ? O4 1
HETATM 8 C C5 . BM3 A 1 . ? 20.380 21.160 20.400 1.00 0.00 ? 1 BM3 ? C5 1
HETATM 9 C C6 . BM3 A 1 . ? 20.710 20.800 21.850 1.00 0.00 ? 1 BM3 ? C6 1
HETATM 10 O O6 . BM3 A 1 . ? 20.460 19.390 22.140 1.00 0.00 ? 1 BM3 ? O6 1
HETATM 11 O O5 . BM3 A 1 . ? 18.910 21.070 20.220 1.00 0.00 ? 1 BM3 ? O5 1
HETATM 12 H H1 . BM3 A 1 . ? 18.840 20.670 18.080 1.00 0.00 ? 1 BM3 ? H1 1
HETATM 13 H H2 . BM3 A 1 . ? 18.710 23.050 17.370 1.00 0.00 ? 1 BM3 ? H2 1
HETATM 14 H H3 . BM3 A 1 . ? 20.710 21.980 17.810 1.00 0.00 ? 1 BM3 ? H3 1
HETATM 15 H H4 . BM3 A 1 . ? 20.560 23.330 20.580 1.00 0.00 ? 1 BM3 ? H4 1
HETATM 16 H H5 . BM3 A 1 . ? 20.770 20.370 19.760 1.00 0.00 ? 1 BM3 ? H5 1
HETATM 17 H H61 . BM3 A 1 . ? 21.720 21.090 22.140 1.00 0.00 ? 1 BM3 ? H61 1
HETATM 18 H H62 . BM3 A 1 . ? 20.110 21.380 22.560 1.00 0.00 ? 1 BM3 ? H62 1
HETATM 19 H H6O . BM3 A 1 . ? 19.640 19.360 22.640 1.00 0.00 ? 1 BM3 ? H6O 1
HETATM 20 H H3O . BM3 A 1 . ? 20.630 24.820 18.610 1.00 0.00 ? 1 BM3 ? H3O 1
HETATM 21 H H2N . BM3 A 1 . ? 18.400 23.650 20.320 1.00 0.00 ? 1 BM3 ? H2N 1
HETATM 22 C C2N . BM3 A 1 . ? 17.240 24.540 18.970 1.00 0.00 ? 1 BM3 ? C2N 1
HETATM 23 O O2N . BM3 A 1 . ? 17.030 24.910 17.790 1.00 0.00 ? 1 BM3 ? O2N 1
HETATM 24 C CME . BM3 A 1 . ? 16.140 24.780 20.060 1.00 0.00 ? 1 BM3 ? CME 1
HETATM 25 H H3M . BM3 A 1 . ? 16.230 24.000 20.820 1.00 0.00 ? 1 BM3 ? H3M 1
HETATM 26 H H2M . BM3 A 1 . ? 15.140 24.680 19.640 1.00 0.00 ? 1 BM3 ? H2M 1
HETATM 27 H H1M . BM3 A 1 . ? 16.280 25.720 20.600 1.00 0.00 ? 1 BM3 ? H1M 1
HETATM 28 C C1 . NAG A 1 . ? 23.080 23.730 20.010 1.00 0.00 ? 2 NAG ? C1 1
HETATM 29 C C2 . NAG A 1 . ? 24.460 23.720 19.310 1.00 0.00 ? 2 NAG ? C2 1
HETATM 30 C C3 . NAG A 1 . ? 25.630 22.820 19.880 1.00 0.00 ? 2 NAG ? C3 1
HETATM 31 C C4 . NAG A 1 . ? 25.620 23.000 21.410 1.00 0.00 ? 2 NAG ? C4 1
HETATM 32 C C5 . NAG A 1 . ? 24.190 22.810 22.040 1.00 0.00 ? 2 NAG ? C5 1
HETATM 33 C C6 . NAG A 1 . ? 24.210 23.070 23.570 1.00 0.00 ? 2 NAG ? C6 1
HETATM 34 N N2 . NAG A 1 . ? 24.290 23.380 17.850 1.00 0.00 ? 2 NAG ? N2 1
HETATM 35 O O3 . NAG A 1 . ? 26.910 23.230 19.300 1.00 0.00 ? 2 NAG ? O3 1
HETATM 36 O O4 . NAG A 1 . ? 26.570 21.900 21.910 1.00 0.00 ? 2 NAG ? O4 1
HETATM 37 O O5 . NAG A 1 . ? 23.260 23.780 21.480 1.00 0.00 ? 2 NAG ? O5 1
HETATM 38 O O6 . NAG A 1 . ? 24.590 24.440 23.760 1.00 0.00 ? 2 NAG ? O6 1
HETATM 39 H H1 . NAG A 1 . ? 22.490 24.620 19.780 1.00 0.00 ? 2 NAG ? H1 1
HETATM 40 H H2 . NAG A 1 . ? 24.950 24.700 19.290 1.00 0.00 ? 2 NAG ? H2 1
HETATM 41 H H3 . NAG A 1 . ? 25.480 21.760 19.630 1.00 0.00 ? 2 NAG ? H3 1
HETATM 42 H H4 . NAG A 1 . ? 26.010 24.000 21.570 1.00 0.00 ? 2 NAG ? H4 1
HETATM 43 H H5 . NAG A 1 . ? 23.790 21.800 21.960 1.00 0.00 ? 2 NAG ? H5 1
HETATM 44 H H61 . NAG A 1 . ? 23.230 22.990 24.030 1.00 0.00 ? 2 NAG ? H61 1
HETATM 45 H H62 . NAG A 1 . ? 24.880 22.470 24.190 1.00 0.00 ? 2 NAG ? H62 1
HETATM 46 H H2N . NAG A 1 . ? 24.460 22.420 17.600 1.00 0.00 ? 2 NAG ? H2N 1
HETATM 47 C C2N . NAG A 1 . ? 23.970 24.300 16.900 1.00 0.00 ? 2 NAG ? C2N 1
HETATM 48 C CME . NAG A 1 . ? 23.820 23.830 15.500 1.00 0.00 ? 2 NAG ? CME 1
HETATM 49 H H3M . NAG A 1 . ? 23.720 24.710 14.870 1.00 0.00 ? 2 NAG ? H3M 1
HETATM 50 H H2M . NAG A 1 . ? 24.740 23.300 15.250 1.00 0.00 ? 2 NAG ? H2M 1
HETATM 51 H H1M . NAG A 1 . ? 22.940 23.190 15.450 1.00 0.00 ? 2 NAG ? H1M 1
HETATM 52 O O2N . NAG A 1 . ? 23.920 25.490 17.150 1.00 0.00 ? 2 NAG ? O2N 1
HETATM 53 H H3O . NAG A 1 . ? 27.100 24.110 19.630 1.00 0.00 ? 2 NAG ? H3O 1
HETATM 54 H H6O . NAG A 1 . ? 23.780 24.950 23.780 1.00 0.00 ? 2 NAG ? H6O 1
HETATM 55 C C1 . MAN A 1 . ? 27.780 22.440 22.580 1.00 0.00 ? 3 MAN ? C1 1
HETATM 56 C C2 . MAN A 1 . ? 28.840 21.330 22.890 1.00 0.00 ? 3 MAN ? C2 1
HETATM 57 C C3 . MAN A 1 . ? 30.080 22.000 23.540 1.00 0.00 ? 3 MAN ? C3 1
HETATM 58 C C4 . MAN A 1 . ? 30.670 23.190 22.790 1.00 0.00 ? 3 MAN ? C4 1
HETATM 59 C C5 . MAN A 1 . ? 29.560 24.220 22.430 1.00 0.00 ? 3 MAN ? C5 1
HETATM 60 C C6 . MAN A 1 . ? 30.140 25.080 21.290 1.00 0.00 ? 3 MAN ? C6 1
HETATM 61 O O2 . MAN A 1 . ? 29.290 20.630 21.670 1.00 0.00 ? 3 MAN ? O2 1
HETATM 62 O O3 . MAN A 1 . ? 31.020 20.940 23.880 1.00 0.00 ? 3 MAN ? O3 1
HETATM 63 O O4 . MAN A 1 . ? 31.610 23.910 23.710 1.00 0.00 ? 3 MAN ? O4 1
HETATM 64 O O5 . MAN A 1 . ? 28.350 23.540 21.850 1.00 0.00 ? 3 MAN ? O5 1
HETATM 65 O O6 . MAN A 1 . ? 30.400 24.340 20.090 1.00 0.00 ? 3 MAN ? O6 1
HETATM 66 H H1 . MAN A 1 . ? 27.610 22.850 23.570 1.00 0.00 ? 3 MAN ? H1 1
HETATM 67 H H2 . MAN A 1 . ? 28.440 20.530 23.520 1.00 0.00 ? 3 MAN ? H2 1
HETATM 68 H H3 . MAN A 1 . ? 29.610 22.430 24.420 1.00 0.00 ? 3 MAN ? H3 1
HETATM 69 H H4 . MAN A 1 . ? 31.230 22.910 21.900 1.00 0.00 ? 3 MAN ? H4 1
HETATM 70 H H5 . MAN A 1 . ? 29.240 24.900 23.210 1.00 0.00 ? 3 MAN ? H5 1
HETATM 71 H H61 . MAN A 1 . ? 29.460 25.920 21.170 1.00 0.00 ? 3 MAN ? H61 1
HETATM 72 H H62 . MAN A 1 . ? 31.150 25.390 21.550 1.00 0.00 ? 3 MAN ? H62 1
HETATM 73 H H6O . MAN A 1 . ? 30.280 24.900 19.320 1.00 0.00 ? 3 MAN ? H6O 1
HETATM 74 H H4O . MAN A 1 . ? 32.190 23.190 23.970 1.00 0.00 ? 3 MAN ? H4O 1
HETATM 75 H H2O . MAN A 1 . ? 28.860 21.040 20.920 1.00 0.00 ? 3 MAN ? H2O 1
HETATM 76 C C1 . MAN A 1 . ? 31.070 20.670 25.370 1.00 0.00 ? 4 MAN ? C1 1
HETATM 77 C C2 . MAN A 1 . ? 31.930 19.460 25.660 1.00 0.00 ? 4 MAN ? C2 1
HETATM 78 C C3 . MAN A 1 . ? 32.020 19.290 27.170 1.00 0.00 ? 4 MAN ? C3 1
HETATM 79 C C4 . MAN A 1 . ? 32.590 20.570 27.900 1.00 0.00 ? 4 MAN ? C4 1
HETATM 80 C C5 . MAN A 1 . ? 31.940 21.910 27.460 1.00 0.00 ? 4 MAN ? C5 1
HETATM 81 C C6 . MAN A 1 . ? 32.720 23.220 27.830 1.00 0.00 ? 4 MAN ? C6 1
HETATM 82 O O2 . MAN A 1 . ? 33.270 19.900 25.090 1.00 0.00 ? 4 MAN ? O2 1
HETATM 83 O O3 . MAN A 1 . ? 32.960 18.170 27.460 1.00 0.00 ? 4 MAN ? O3 1
HETATM 84 O O4 . MAN A 1 . ? 32.490 20.500 29.400 1.00 0.00 ? 4 MAN ? O4 1
HETATM 85 O O5 . MAN A 1 . ? 31.710 21.850 26.010 1.00 0.00 ? 4 MAN ? O5 1
HETATM 86 O O6 . MAN A 1 . ? 31.940 24.410 27.600 1.00 0.00 ? 4 MAN ? O6 1
HETATM 87 H H1 . MAN A 1 . ? 30.060 20.600 25.760 1.00 0.00 ? 4 MAN ? H1 1
HETATM 88 H H2 . MAN A 1 . ? 31.630 18.630 25.030 1.00 0.00 ? 4 MAN ? H2 1
HETATM 89 H H3 . MAN A 1 . ? 31.020 19.060 27.550 1.00 0.00 ? 4 MAN ? H3 1
HETATM 90 H H4 . MAN A 1 . ? 33.630 20.710 27.610 1.00 0.00 ? 4 MAN ? H4 1
HETATM 91 H H5 . MAN A 1 . ? 30.930 21.930 27.870 1.00 0.00 ? 4 MAN ? H5 1
HETATM 92 H H61 . MAN A 1 . ? 33.010 23.050 28.860 1.00 0.00 ? 4 MAN ? H61 1
HETATM 93 H H62 . MAN A 1 . ? 33.640 23.290 27.250 1.00 0.00 ? 4 MAN ? H62 1
HETATM 94 H H6O . MAN A 1 . ? 31.690 24.720 28.470 1.00 0.00 ? 4 MAN ? H6O 1
HETATM 95 H H4O . MAN A 1 . ? 33.240 19.990 29.690 1.00 0.00 ? 4 MAN ? H4O 1
HETATM 96 H H3O . MAN A 1 . ? 32.730 17.940 28.360 1.00 0.00 ? 4 MAN ? H3O 1
HETATM 97 H H2O . MAN A 1 . ? 33.150 20.090 24.160 1.00 0.00 ? 4 MAN ? H2O 1
HETATM 98 H HO1 . ROH B 2 . ? 16.840 20.360 18.870 1.00 0.00 ? 1 ROH ? HO1 1
HETATM 99 O O1 . ROH B 2 . ? 17.040 21.290 18.750 1.00 0.00 ? 1 ROH ? O1 1
#