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-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose" 1114.016
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" ? ? ?
#
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 ? ? ? ? ? ? ? 1.396 sing ?
covale2 covale both ? A NAG . O4 ? ? ? 1_555 A MAN . C1 ? ? ? NAG 2 ? MAN 3 1_555 ? ? ? ? ? ? ? 1.453 sing ?
covale3 covale both ? A MAN . O3 ? ? ? 1_555 A MAN . C1 ? ? ? MAN 3 ? MAN 4 1_555 ? ? ? ? ? ? ? 1.467 sing ?
covale4 covale both ? A MAN . O6 ? ? ? 1_555 A MAN . C1 ? ? ? MAN 3 ? MAN 6 1_555 ? ? ? ? ? ? ? 1.446 sing ?
covale5 covale both ? A MAN . O2 ? ? ? 1_555 A NAG . C1 ? ? ? MAN 4 ? NAG 5 1_555 ? ? ? ? ? ? ? 1.449 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 1.38
#
_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
8 1 N 1 . NAG 5 ? C7 ? A NAG 5 C7
9 1 N 1 . NAG 5 ? C8 ? A NAG 5 C8
10 1 N 1 . NAG 5 ? O7 ? A NAG 5 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 MAN 4 . MAN 4 ? MAN 5 n
A 1 NAG 5 . NAG 5 ? NAG 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
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 "DGlcpNAcb1-2DManpa1-3[DManpa1-6]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 MAN C1 O1 3 MAN O3 HO3 sing ?
4 1 5 NAG C1 O1 4 MAN O2 HO2 sing ?
5 1 6 MAN C1 O1 3 MAN 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 NAG 1 n
1 NAG 2 n
1 MAN 3 n
1 MAN 4 n
1 NAG 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 . NAG A 1 . ? 10.020 23.020 31.230 1.00 0.00 ? 1 NAG ? C1 1
HETATM 2 C C2 . NAG A 1 . ? 10.860 21.920 30.580 1.00 0.00 ? 1 NAG ? C2 1
HETATM 3 C C3 . NAG A 1 . ? 11.450 22.470 29.230 1.00 0.00 ? 1 NAG ? C3 1
HETATM 4 C C4 . NAG A 1 . ? 10.380 23.020 28.370 1.00 0.00 ? 1 NAG ? C4 1
HETATM 5 C C5 . NAG A 1 . ? 9.630 24.150 29.030 1.00 0.00 ? 1 NAG ? C5 1
HETATM 6 C C6 . NAG A 1 . ? 8.450 24.570 28.170 1.00 0.00 ? 1 NAG ? C6 1
HETATM 7 N N2 . NAG A 1 . ? 11.860 21.420 31.480 1.00 0.00 ? 1 NAG ? N2 1
HETATM 8 O O3 . NAG A 1 . ? 12.100 21.380 28.500 1.00 0.00 ? 1 NAG ? O3 1
HETATM 9 O O4 . NAG A 1 . ? 11.030 23.490 27.050 1.00 0.00 ? 1 NAG ? O4 1
HETATM 10 O O5 . NAG A 1 . ? 9.010 23.660 30.270 1.00 0.00 ? 1 NAG ? O5 1
HETATM 11 O O6 . NAG A 1 . ? 7.580 23.470 27.620 1.00 0.00 ? 1 NAG ? O6 1
HETATM 12 H H1 . NAG A 1 . ? 9.470 22.660 32.100 1.00 0.00 ? 1 NAG ? H1 1
HETATM 13 H H2 . NAG A 1 . ? 10.070 21.190 30.450 1.00 0.00 ? 1 NAG ? H2 1
HETATM 14 H H3 . NAG A 1 . ? 12.150 23.290 29.370 1.00 0.00 ? 1 NAG ? H3 1
HETATM 15 H H4 . NAG A 1 . ? 9.720 22.210 28.050 1.00 0.00 ? 1 NAG ? H4 1
HETATM 16 H H5 . NAG A 1 . ? 10.270 25.000 29.230 1.00 0.00 ? 1 NAG ? H5 1
HETATM 17 H H61 . NAG A 1 . ? 7.850 25.050 28.940 1.00 0.00 ? 1 NAG ? H61 1
HETATM 18 H H62 . NAG A 1 . ? 8.740 25.250 27.370 1.00 0.00 ? 1 NAG ? H62 1
HETATM 19 H H2N . NAG A 1 . ? 12.640 22.050 31.580 1.00 0.00 ? 1 NAG ? H2N 1
HETATM 20 C C2N . NAG A 1 . ? 11.590 20.450 32.310 1.00 0.00 ? 1 NAG ? C2N 1
HETATM 21 C CME . NAG A 1 . ? 12.560 20.440 33.470 1.00 0.00 ? 1 NAG ? CME 1
HETATM 22 H H3M . NAG A 1 . ? 12.420 19.590 34.130 1.00 0.00 ? 1 NAG ? H3M 1
HETATM 23 H H2M . NAG A 1 . ? 13.560 20.390 33.030 1.00 0.00 ? 1 NAG ? H2M 1
HETATM 24 H H1M . NAG A 1 . ? 12.630 21.450 33.880 1.00 0.00 ? 1 NAG ? H1M 1
HETATM 25 O O2N . NAG A 1 . ? 10.720 19.550 32.060 1.00 0.00 ? 1 NAG ? O2N 1
HETATM 26 H H3O . NAG A 1 . ? 11.840 21.590 27.600 1.00 0.00 ? 1 NAG ? H3O 1
HETATM 27 H H6O . NAG A 1 . ? 6.820 23.960 27.310 1.00 0.00 ? 1 NAG ? H6O 1
HETATM 28 C C1 . NAG A 1 . ? 10.530 22.840 25.920 1.00 0.00 ? 2 NAG ? C1 1
HETATM 29 C C2 . NAG A 1 . ? 10.870 23.580 24.590 1.00 0.00 ? 2 NAG ? C2 1
HETATM 30 C C3 . NAG A 1 . ? 10.540 22.620 23.370 1.00 0.00 ? 2 NAG ? C3 1
HETATM 31 C C4 . NAG A 1 . ? 11.030 21.200 23.490 1.00 0.00 ? 2 NAG ? C4 1
HETATM 32 C C5 . NAG A 1 . ? 10.590 20.640 24.870 1.00 0.00 ? 2 NAG ? C5 1
HETATM 33 C C6 . NAG A 1 . ? 11.320 19.290 25.130 1.00 0.00 ? 2 NAG ? C6 1
HETATM 34 N N2 . NAG A 1 . ? 10.080 24.810 24.380 1.00 0.00 ? 2 NAG ? N2 1
HETATM 35 O O3 . NAG A 1 . ? 11.260 23.090 22.260 1.00 0.00 ? 2 NAG ? O3 1
HETATM 36 O O4 . NAG A 1 . ? 10.410 20.350 22.420 1.00 0.00 ? 2 NAG ? O4 1
HETATM 37 O O5 . NAG A 1 . ? 11.190 21.570 25.850 1.00 0.00 ? 2 NAG ? O5 1
HETATM 38 O O6 . NAG A 1 . ? 10.540 18.110 24.810 1.00 0.00 ? 2 NAG ? O6 1
HETATM 39 H H1 . NAG A 1 . ? 9.450 22.780 26.050 1.00 0.00 ? 2 NAG ? H1 1
HETATM 40 H H2 . NAG A 1 . ? 11.920 23.870 24.660 1.00 0.00 ? 2 NAG ? H2 1
HETATM 41 H H3 . NAG A 1 . ? 9.490 22.480 23.100 1.00 0.00 ? 2 NAG ? H3 1
HETATM 42 H H4 . NAG A 1 . ? 12.110 21.220 23.370 1.00 0.00 ? 2 NAG ? H4 1
HETATM 43 H H5 . NAG A 1 . ? 9.530 20.460 25.050 1.00 0.00 ? 2 NAG ? H5 1
HETATM 44 H H61 . NAG A 1 . ? 12.250 19.270 24.560 1.00 0.00 ? 2 NAG ? H61 1
HETATM 45 H H62 . NAG A 1 . ? 11.450 19.300 26.220 1.00 0.00 ? 2 NAG ? H62 1
HETATM 46 H H6O . NAG A 1 . ? 11.110 17.350 24.920 1.00 0.00 ? 2 NAG ? H6O 1
HETATM 47 H H3O . NAG A 1 . ? 10.590 23.070 21.570 1.00 0.00 ? 2 NAG ? H3O 1
HETATM 48 H H2N . NAG A 1 . ? 9.090 24.750 24.560 1.00 0.00 ? 2 NAG ? H2N 1
HETATM 49 C C2N . NAG A 1 . ? 10.590 25.760 23.670 1.00 0.00 ? 2 NAG ? C2N 1
HETATM 50 O O2N . NAG A 1 . ? 11.780 26.040 23.650 1.00 0.00 ? 2 NAG ? O2N 1
HETATM 51 C CME . NAG A 1 . ? 9.530 26.430 22.740 1.00 0.00 ? 2 NAG ? CME 1
HETATM 52 H H3M . NAG A 1 . ? 8.700 26.760 23.380 1.00 0.00 ? 2 NAG ? H3M 1
HETATM 53 H H2M . NAG A 1 . ? 10.030 27.190 22.140 1.00 0.00 ? 2 NAG ? H2M 1
HETATM 54 H H1M . NAG A 1 . ? 9.060 25.610 22.190 1.00 0.00 ? 2 NAG ? H1M 1
HETATM 55 C C1 . MAN A 1 . ? 11.050 20.050 21.150 1.00 0.00 ? 3 MAN ? C1 1
HETATM 56 C C2 . MAN A 1 . ? 12.200 19.120 21.410 1.00 0.00 ? 3 MAN ? C2 1
HETATM 57 C C3 . MAN A 1 . ? 12.860 18.720 20.100 1.00 0.00 ? 3 MAN ? C3 1
HETATM 58 C C4 . MAN A 1 . ? 11.890 18.170 19.070 1.00 0.00 ? 3 MAN ? C4 1
HETATM 59 C C5 . MAN A 1 . ? 10.700 19.130 19.020 1.00 0.00 ? 3 MAN ? C5 1
HETATM 60 C C6 . MAN A 1 . ? 9.560 18.650 18.150 1.00 0.00 ? 3 MAN ? C6 1
HETATM 61 O O2 . MAN A 1 . ? 11.670 17.940 22.110 1.00 0.00 ? 3 MAN ? O2 1
HETATM 62 O O3 . MAN A 1 . ? 13.800 17.630 20.250 1.00 0.00 ? 3 MAN ? O3 1
HETATM 63 O O4 . MAN A 1 . ? 12.530 18.140 17.770 1.00 0.00 ? 3 MAN ? O4 1
HETATM 64 O O5 . MAN A 1 . ? 10.120 19.340 20.330 1.00 0.00 ? 3 MAN ? O5 1
HETATM 65 O O6 . MAN A 1 . ? 9.040 17.390 18.670 1.00 0.00 ? 3 MAN ? O6 1
HETATM 66 H H1 . MAN A 1 . ? 11.310 20.980 20.640 1.00 0.00 ? 3 MAN ? H1 1
HETATM 67 H H2 . MAN A 1 . ? 12.840 19.710 22.070 1.00 0.00 ? 3 MAN ? H2 1
HETATM 68 H H3 . MAN A 1 . ? 13.390 19.570 19.660 1.00 0.00 ? 3 MAN ? H3 1
HETATM 69 H H4 . MAN A 1 . ? 11.540 17.210 19.450 1.00 0.00 ? 3 MAN ? H4 1
HETATM 70 H H5 . MAN A 1 . ? 11.190 20.050 18.700 1.00 0.00 ? 3 MAN ? H5 1
HETATM 71 H H61 . MAN A 1 . ? 8.760 19.380 18.020 1.00 0.00 ? 3 MAN ? H61 1
HETATM 72 H H62 . MAN A 1 . ? 9.990 18.390 17.180 1.00 0.00 ? 3 MAN ? H62 1
HETATM 73 H H4O . MAN A 1 . ? 13.080 17.370 17.610 1.00 0.00 ? 3 MAN ? H4O 1
HETATM 74 H H2O . MAN A 1 . ? 11.260 18.310 22.890 1.00 0.00 ? 3 MAN ? H2O 1
HETATM 75 C C1 . MAN A 1 . ? 15.160 18.120 20.500 1.00 0.00 ? 4 MAN ? C1 1
HETATM 76 C C2 . MAN A 1 . ? 16.280 17.210 20.060 1.00 0.00 ? 4 MAN ? C2 1
HETATM 77 C C3 . MAN A 1 . ? 16.360 15.980 20.880 1.00 0.00 ? 4 MAN ? C3 1
HETATM 78 C C4 . MAN A 1 . ? 16.500 16.370 22.380 1.00 0.00 ? 4 MAN ? C4 1
HETATM 79 C C5 . MAN A 1 . ? 15.420 17.350 22.790 1.00 0.00 ? 4 MAN ? C5 1
HETATM 80 C C6 . MAN A 1 . ? 15.650 17.820 24.170 1.00 0.00 ? 4 MAN ? C6 1
HETATM 81 O O2 . MAN A 1 . ? 17.560 17.910 20.210 1.00 0.00 ? 4 MAN ? O2 1
HETATM 82 O O3 . MAN A 1 . ? 17.510 15.140 20.460 1.00 0.00 ? 4 MAN ? O3 1
HETATM 83 O O4 . MAN A 1 . ? 16.330 15.240 23.150 1.00 0.00 ? 4 MAN ? O4 1
HETATM 84 O O5 . MAN A 1 . ? 15.340 18.500 21.890 1.00 0.00 ? 4 MAN ? O5 1
HETATM 85 O O6 . MAN A 1 . ? 16.590 18.900 24.300 1.00 0.00 ? 4 MAN ? O6 1
HETATM 86 H H1 . MAN A 1 . ? 15.260 19.000 19.870 1.00 0.00 ? 4 MAN ? H1 1
HETATM 87 H H2 . MAN A 1 . ? 16.090 16.880 19.040 1.00 0.00 ? 4 MAN ? H2 1
HETATM 88 H H3 . MAN A 1 . ? 15.450 15.390 20.790 1.00 0.00 ? 4 MAN ? H3 1
HETATM 89 H H4 . MAN A 1 . ? 17.480 16.820 22.520 1.00 0.00 ? 4 MAN ? H4 1
HETATM 90 H H5 . MAN A 1 . ? 14.510 16.750 22.750 1.00 0.00 ? 4 MAN ? H5 1
HETATM 91 H H61 . MAN A 1 . ? 15.950 17.060 24.890 1.00 0.00 ? 4 MAN ? H61 1
HETATM 92 H H62 . MAN A 1 . ? 14.660 18.190 24.460 1.00 0.00 ? 4 MAN ? H62 1
HETATM 93 H H6O . MAN A 1 . ? 17.460 18.500 24.410 1.00 0.00 ? 4 MAN ? H6O 1
HETATM 94 H H4O . MAN A 1 . ? 17.010 14.570 23.050 1.00 0.00 ? 4 MAN ? H4O 1
HETATM 95 H H3O . MAN A 1 . ? 18.320 15.650 20.510 1.00 0.00 ? 4 MAN ? H3O 1
HETATM 96 C C1 . NAG A 1 . ? 18.240 18.130 18.950 1.00 0.00 ? 5 NAG ? C1 1
HETATM 97 C C2 . NAG A 1 . ? 19.240 19.270 19.080 1.00 0.00 ? 5 NAG ? C2 1
HETATM 98 C C3 . NAG A 1 . ? 19.910 19.560 17.750 1.00 0.00 ? 5 NAG ? C3 1
HETATM 99 C C4 . NAG A 1 . ? 20.440 18.220 17.210 1.00 0.00 ? 5 NAG ? C4 1
HETATM 100 C C5 . NAG A 1 . ? 19.420 17.090 17.140 1.00 0.00 ? 5 NAG ? C5 1
HETATM 101 C C6 . NAG A 1 . ? 19.970 15.770 16.620 1.00 0.00 ? 5 NAG ? C6 1
HETATM 102 N N2 . NAG A 1 . ? 18.550 20.470 19.650 1.00 0.00 ? 5 NAG ? N2 1
HETATM 103 O O3 . NAG A 1 . ? 20.990 20.480 17.880 1.00 0.00 ? 5 NAG ? O3 1
HETATM 104 O O4 . NAG A 1 . ? 20.840 18.480 15.830 1.00 0.00 ? 5 NAG ? O4 1
HETATM 105 O O5 . NAG A 1 . ? 18.890 16.930 18.490 1.00 0.00 ? 5 NAG ? O5 1
HETATM 106 O O6 . NAG A 1 . ? 18.850 14.880 16.440 1.00 0.00 ? 5 NAG ? O6 1
HETATM 107 H H1 . NAG A 1 . ? 17.470 18.360 18.210 1.00 0.00 ? 5 NAG ? H1 1
HETATM 108 H H2 . NAG A 1 . ? 20.020 19.100 19.820 1.00 0.00 ? 5 NAG ? H2 1
HETATM 109 H H3 . NAG A 1 . ? 19.110 19.900 17.080 1.00 0.00 ? 5 NAG ? H3 1
HETATM 110 H H4 . NAG A 1 . ? 21.300 17.890 17.810 1.00 0.00 ? 5 NAG ? H4 1
HETATM 111 H H5 . NAG A 1 . ? 18.660 17.420 16.440 1.00 0.00 ? 5 NAG ? H5 1
HETATM 112 H H61 . NAG A 1 . ? 20.550 15.890 15.700 1.00 0.00 ? 5 NAG ? H61 1
HETATM 113 H H62 . NAG A 1 . ? 20.710 15.320 17.290 1.00 0.00 ? 5 NAG ? H62 1
HETATM 114 H H6O . NAG A 1 . ? 19.220 14.020 16.190 1.00 0.00 ? 5 NAG ? H6O 1
HETATM 115 H H4O . NAG A 1 . ? 21.780 18.680 15.880 1.00 0.00 ? 5 NAG ? H4O 1
HETATM 116 H H3O . NAG A 1 . ? 21.390 20.630 17.030 1.00 0.00 ? 5 NAG ? H3O 1
HETATM 117 H H2N . NAG A 1 . ? 17.620 20.560 19.260 1.00 0.00 ? 5 NAG ? H2N 1
HETATM 118 C C2N . NAG A 1 . ? 18.710 20.750 20.940 1.00 0.00 ? 5 NAG ? C2N 1
HETATM 119 O O2N . NAG A 1 . ? 19.870 20.800 21.440 1.00 0.00 ? 5 NAG ? O2N 1
HETATM 120 C CME . NAG A 1 . ? 17.520 21.150 21.790 1.00 0.00 ? 5 NAG ? CME 1
HETATM 121 H H3M . NAG A 1 . ? 16.680 20.510 21.520 1.00 0.00 ? 5 NAG ? H3M 1
HETATM 122 H H2M . NAG A 1 . ? 17.640 20.930 22.850 1.00 0.00 ? 5 NAG ? H2M 1
HETATM 123 H H1M . NAG A 1 . ? 17.200 22.160 21.560 1.00 0.00 ? 5 NAG ? H1M 1
HETATM 124 C C1 . MAN A 1 . ? 8.250 16.580 17.770 1.00 0.00 ? 6 MAN ? C1 1
HETATM 125 C C2 . MAN A 1 . ? 7.330 15.620 18.540 1.00 0.00 ? 6 MAN ? C2 1
HETATM 126 C C3 . MAN A 1 . ? 8.330 14.600 19.070 1.00 0.00 ? 6 MAN ? C3 1
HETATM 127 C C4 . MAN A 1 . ? 9.340 14.000 18.050 1.00 0.00 ? 6 MAN ? C4 1
HETATM 128 C C5 . MAN A 1 . ? 10.150 15.040 17.180 1.00 0.00 ? 6 MAN ? C5 1
HETATM 129 C C6 . MAN A 1 . ? 10.840 14.330 15.960 1.00 0.00 ? 6 MAN ? C6 1
HETATM 130 O O2 . MAN A 1 . ? 6.520 14.900 17.610 1.00 0.00 ? 6 MAN ? O2 1
HETATM 131 O O3 . MAN A 1 . ? 7.580 13.520 19.550 1.00 0.00 ? 6 MAN ? O3 1
HETATM 132 O O4 . MAN A 1 . ? 10.290 13.220 18.780 1.00 0.00 ? 6 MAN ? O4 1
HETATM 133 O O5 . MAN A 1 . ? 9.210 15.990 16.760 1.00 0.00 ? 6 MAN ? O5 1
HETATM 134 O O6 . MAN A 1 . ? 11.660 15.250 15.150 1.00 0.00 ? 6 MAN ? O6 1
HETATM 135 H H1 . MAN A 1 . ? 7.670 17.330 17.240 1.00 0.00 ? 6 MAN ? H1 1
HETATM 136 H H2 . MAN A 1 . ? 6.800 16.160 19.320 1.00 0.00 ? 6 MAN ? H2 1
HETATM 137 H H3 . MAN A 1 . ? 8.820 15.060 19.930 1.00 0.00 ? 6 MAN ? H3 1
HETATM 138 H H4 . MAN A 1 . ? 8.850 13.330 17.340 1.00 0.00 ? 6 MAN ? H4 1
HETATM 139 H H5 . MAN A 1 . ? 10.930 15.580 17.720 1.00 0.00 ? 6 MAN ? H5 1
HETATM 140 H H61 . MAN A 1 . ? 10.110 13.820 15.340 1.00 0.00 ? 6 MAN ? H61 1
HETATM 141 H H62 . MAN A 1 . ? 11.500 13.580 16.390 1.00 0.00 ? 6 MAN ? H62 1
HETATM 142 H H6O . MAN A 1 . ? 11.250 16.110 15.090 1.00 0.00 ? 6 MAN ? H6O 1
HETATM 143 H H4O . MAN A 1 . ? 9.930 12.890 19.600 1.00 0.00 ? 6 MAN ? H4O 1
HETATM 144 H H3O . MAN A 1 . ? 6.960 13.980 20.120 1.00 0.00 ? 6 MAN ? H3O 1
HETATM 145 H H2O . MAN A 1 . ? 5.640 14.620 17.860 1.00 0.00 ? 6 MAN ? H2O 1
HETATM 146 H HO1 . ROH B 2 . ? 11.400 23.690 32.360 1.00 0.00 ? 1 ROH ? HO1 1
HETATM 147 O O1 . ROH B 2 . ? 10.870 24.030 31.640 1.00 0.00 ? 1 ROH ? O1 1
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