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-(1-4)-[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" 910.823 1 ? ? ? ?
2 non-polymer syn ? ? 1 ? ? ? ?
3 non-polymer syn alpha-D-mannopyranose 180.156 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 MAN 1 6 6 MAN MAN ? .
#
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 ? ? ? ? ? ? ? 1.504 sing ?
covale2 covale both ? A NAG . O4 ? ? ? 1_555 A MAN . C1 ? ? ? NAG 2 ? MAN 3 1_555 ? ? ? ? ? ? ? 1.444 sing ?
covale3 covale both ? A MAN . O4 ? ? ? 1_555 A MAN . C1 ? ? ? MAN 3 ? MAN 4 1_555 ? ? ? ? ? ? ? 1.441 sing ?
covale4 covale both ? A MAN . O6 ? ? ? 1_555 A MAN . C1 ? ? ? MAN 3 ? MAN 5 1_555 ? ? ? ? ? ? ? 1.468 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 . NAG 1 ? ? 1.47
2 1 O4 . MAN 4 ? ? C1 . MAN 6 ? ? 1.56
#
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 5 ? "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 . 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 . MAN 6 ? O1 ? C MAN 1 O1
#
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 MAN 5 . MAN 5 ? 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 "DManpa1-4[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 O4 HO4 sing ?
4 1 5 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 MAN 5 n
#
loop_
_pdbx_entity_nonpoly.entity_id
_pdbx_entity_nonpoly.name
_pdbx_entity_nonpoly.comp_id
2 ? ROH
3 alpha-D-mannopyranose MAN
#
_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 . ? 26.030 23.940 23.210 1.00 0.00 ? 1 NAG ? C1 1
HETATM 2 C C2 . NAG A 1 . ? 27.340 23.300 22.720 1.00 0.00 ? 1 NAG ? C2 1
HETATM 3 C C3 . NAG A 1 . ? 27.460 22.950 21.230 1.00 0.00 ? 1 NAG ? C3 1
HETATM 4 C C4 . NAG A 1 . ? 26.160 22.270 20.700 1.00 0.00 ? 1 NAG ? C4 1
HETATM 5 C C5 . NAG A 1 . ? 24.910 22.960 21.200 1.00 0.00 ? 1 NAG ? C5 1
HETATM 6 C C6 . NAG A 1 . ? 23.680 22.090 20.890 1.00 0.00 ? 1 NAG ? C6 1
HETATM 7 N N2 . NAG A 1 . ? 28.580 24.030 23.210 1.00 0.00 ? 1 NAG ? N2 1
HETATM 8 O O3 . NAG A 1 . ? 28.540 22.000 21.290 1.00 0.00 ? 1 NAG ? O3 1
HETATM 9 O O4 . NAG A 1 . ? 26.060 22.240 19.230 1.00 0.00 ? 1 NAG ? O4 1
HETATM 10 O O5 . NAG A 1 . ? 24.950 23.120 22.630 1.00 0.00 ? 1 NAG ? O5 1
HETATM 11 O O6 . NAG A 1 . ? 22.470 22.540 21.580 1.00 0.00 ? 1 NAG ? O6 1
HETATM 12 H H1 . NAG A 1 . ? 26.070 23.880 24.300 1.00 0.00 ? 1 NAG ? H1 1
HETATM 13 H H2 . NAG A 1 . ? 27.380 22.370 23.290 1.00 0.00 ? 1 NAG ? H2 1
HETATM 14 H H3 . NAG A 1 . ? 27.730 23.850 20.680 1.00 0.00 ? 1 NAG ? H3 1
HETATM 15 H H4 . NAG A 1 . ? 26.180 21.240 21.050 1.00 0.00 ? 1 NAG ? H4 1
HETATM 16 H H5 . NAG A 1 . ? 24.750 23.940 20.750 1.00 0.00 ? 1 NAG ? H5 1
HETATM 17 H H61 . NAG A 1 . ? 23.470 22.190 19.830 1.00 0.00 ? 1 NAG ? H61 1
HETATM 18 H H62 . NAG A 1 . ? 23.750 21.030 21.140 1.00 0.00 ? 1 NAG ? H62 1
HETATM 19 H H2N . NAG A 1 . ? 28.950 24.750 22.600 1.00 0.00 ? 1 NAG ? H2N 1
HETATM 20 C C2N . NAG A 1 . ? 28.980 24.080 24.460 1.00 0.00 ? 1 NAG ? C2N 1
HETATM 21 C CME . NAG A 1 . ? 30.170 25.050 24.650 1.00 0.00 ? 1 NAG ? CME 1
HETATM 22 H H3M . NAG A 1 . ? 29.850 26.090 24.530 1.00 0.00 ? 1 NAG ? H3M 1
HETATM 23 H H2M . NAG A 1 . ? 30.570 24.850 25.640 1.00 0.00 ? 1 NAG ? H2M 1
HETATM 24 H H1M . NAG A 1 . ? 30.820 24.870 23.790 1.00 0.00 ? 1 NAG ? H1M 1
HETATM 25 O O2N . NAG A 1 . ? 28.530 23.410 25.350 1.00 0.00 ? 1 NAG ? O2N 1
HETATM 26 H H3O . NAG A 1 . ? 29.390 22.440 21.420 1.00 0.00 ? 1 NAG ? H3O 1
HETATM 27 H H6O . NAG A 1 . ? 22.790 22.750 22.460 1.00 0.00 ? 1 NAG ? H6O 1
HETATM 28 C C1 . NAG A 1 . ? 27.090 21.480 18.440 1.00 0.00 ? 2 NAG ? C1 1
HETATM 29 C C2 . NAG A 1 . ? 27.420 22.090 17.100 1.00 0.00 ? 2 NAG ? C2 1
HETATM 30 C C3 . NAG A 1 . ? 26.240 21.930 16.090 1.00 0.00 ? 2 NAG ? C3 1
HETATM 31 C C4 . NAG A 1 . ? 25.620 20.460 16.130 1.00 0.00 ? 2 NAG ? C4 1
HETATM 32 C C5 . NAG A 1 . ? 25.390 19.840 17.510 1.00 0.00 ? 2 NAG ? C5 1
HETATM 33 C C6 . NAG A 1 . ? 25.010 18.310 17.500 1.00 0.00 ? 2 NAG ? C6 1
HETATM 34 N N2 . NAG A 1 . ? 27.740 23.610 17.270 1.00 0.00 ? 2 NAG ? N2 1
HETATM 35 O O3 . NAG A 1 . ? 26.690 22.260 14.710 1.00 0.00 ? 2 NAG ? O3 1
HETATM 36 O O4 . NAG A 1 . ? 24.280 20.630 15.570 1.00 0.00 ? 2 NAG ? O4 1
HETATM 37 O O5 . NAG A 1 . ? 26.640 20.050 18.260 1.00 0.00 ? 2 NAG ? O5 1
HETATM 38 O O6 . NAG A 1 . ? 24.900 17.930 18.860 1.00 0.00 ? 2 NAG ? O6 1
HETATM 39 H H1 . NAG A 1 . ? 27.970 21.550 19.080 1.00 0.00 ? 2 NAG ? H1 1
HETATM 40 H H2 . NAG A 1 . ? 28.280 21.620 16.630 1.00 0.00 ? 2 NAG ? H2 1
HETATM 41 H H3 . NAG A 1 . ? 25.460 22.660 16.310 1.00 0.00 ? 2 NAG ? H3 1
HETATM 42 H H4 . NAG A 1 . ? 26.270 19.890 15.470 1.00 0.00 ? 2 NAG ? H4 1
HETATM 43 H H5 . NAG A 1 . ? 24.570 20.430 17.910 1.00 0.00 ? 2 NAG ? H5 1
HETATM 44 H H61 . NAG A 1 . ? 24.040 18.130 17.040 1.00 0.00 ? 2 NAG ? H61 1
HETATM 45 H H62 . NAG A 1 . ? 25.920 17.820 17.140 1.00 0.00 ? 2 NAG ? H62 1
HETATM 46 H H2N . NAG A 1 . ? 26.960 24.220 17.440 1.00 0.00 ? 2 NAG ? H2N 1
HETATM 47 C C2N . NAG A 1 . ? 28.980 24.190 17.290 1.00 0.00 ? 2 NAG ? C2N 1
HETATM 48 C CME . NAG A 1 . ? 29.030 25.700 17.630 1.00 0.00 ? 2 NAG ? CME 1
HETATM 49 H H3M . NAG A 1 . ? 30.030 26.000 17.330 1.00 0.00 ? 2 NAG ? H3M 1
HETATM 50 H H2M . NAG A 1 . ? 28.290 26.150 16.970 1.00 0.00 ? 2 NAG ? H2M 1
HETATM 51 H H1M . NAG A 1 . ? 28.780 25.940 18.660 1.00 0.00 ? 2 NAG ? H1M 1
HETATM 52 O O2N . NAG A 1 . ? 29.960 23.470 17.100 1.00 0.00 ? 2 NAG ? O2N 1
HETATM 53 H H3O . NAG A 1 . ? 26.150 21.880 14.020 1.00 0.00 ? 2 NAG ? H3O 1
HETATM 54 H H6O . NAG A 1 . ? 25.670 18.370 19.230 1.00 0.00 ? 2 NAG ? H6O 1
HETATM 55 C C1 . MAN A 1 . ? 24.100 20.210 14.200 1.00 0.00 ? 3 MAN ? C1 1
HETATM 56 C C2 . MAN A 1 . ? 22.590 20.350 13.940 1.00 0.00 ? 3 MAN ? C2 1
HETATM 57 C C3 . MAN A 1 . ? 22.210 20.020 12.480 1.00 0.00 ? 3 MAN ? C3 1
HETATM 58 C C4 . MAN A 1 . ? 23.140 20.540 11.370 1.00 0.00 ? 3 MAN ? C4 1
HETATM 59 C C5 . MAN A 1 . ? 24.580 20.520 11.810 1.00 0.00 ? 3 MAN ? C5 1
HETATM 60 C C6 . MAN A 1 . ? 25.510 21.350 10.900 1.00 0.00 ? 3 MAN ? C6 1
HETATM 61 O O2 . MAN A 1 . ? 22.190 21.700 14.210 1.00 0.00 ? 3 MAN ? O2 1
HETATM 62 O O3 . MAN A 1 . ? 20.860 20.230 12.270 1.00 0.00 ? 3 MAN ? O3 1
HETATM 63 O O4 . MAN A 1 . ? 23.020 19.740 10.150 1.00 0.00 ? 3 MAN ? O4 1
HETATM 64 O O5 . MAN A 1 . ? 24.720 21.080 13.180 1.00 0.00 ? 3 MAN ? O5 1
HETATM 65 O O6 . MAN A 1 . ? 24.910 22.720 10.720 1.00 0.00 ? 3 MAN ? O6 1
HETATM 66 H H1 . MAN A 1 . ? 24.380 19.170 14.050 1.00 0.00 ? 3 MAN ? H1 1
HETATM 67 H H2 . MAN A 1 . ? 21.990 19.640 14.520 1.00 0.00 ? 3 MAN ? H2 1
HETATM 68 H H3 . MAN A 1 . ? 22.380 18.940 12.490 1.00 0.00 ? 3 MAN ? H3 1
HETATM 69 H H4 . MAN A 1 . ? 22.810 21.560 11.150 1.00 0.00 ? 3 MAN ? H4 1
HETATM 70 H H5 . MAN A 1 . ? 24.910 19.480 11.800 1.00 0.00 ? 3 MAN ? H5 1
HETATM 71 H H61 . MAN A 1 . ? 26.460 21.500 11.400 1.00 0.00 ? 3 MAN ? H61 1
HETATM 72 H H62 . MAN A 1 . ? 25.600 20.870 9.920 1.00 0.00 ? 3 MAN ? H62 1
HETATM 73 H H3O . MAN A 1 . ? 20.410 19.490 11.860 1.00 0.00 ? 3 MAN ? H3O 1
HETATM 74 H H2O . MAN A 1 . ? 21.290 21.810 13.890 1.00 0.00 ? 3 MAN ? H2O 1
HETATM 75 C C1 . MAN A 1 . ? 21.790 19.750 9.400 1.00 0.00 ? 4 MAN ? C1 1
HETATM 76 C C2 . MAN A 1 . ? 21.820 18.460 8.430 1.00 0.00 ? 4 MAN ? C2 1
HETATM 77 C C3 . MAN A 1 . ? 22.870 18.740 7.400 1.00 0.00 ? 4 MAN ? C3 1
HETATM 78 C C4 . MAN A 1 . ? 22.510 19.950 6.510 1.00 0.00 ? 4 MAN ? C4 1
HETATM 79 C C5 . MAN A 1 . ? 22.470 21.210 7.420 1.00 0.00 ? 4 MAN ? C5 1
HETATM 80 C C6 . MAN A 1 . ? 21.940 22.450 6.630 1.00 0.00 ? 4 MAN ? C6 1
HETATM 81 O O2 . MAN A 1 . ? 20.550 18.210 7.820 1.00 0.00 ? 4 MAN ? O2 1
HETATM 82 O O3 . MAN A 1 . ? 22.870 17.490 6.600 1.00 0.00 ? 4 MAN ? O3 1
HETATM 83 O O4 . MAN A 1 . ? 23.560 20.240 5.540 1.00 0.00 ? 4 MAN ? O4 1
HETATM 84 O O5 . MAN A 1 . ? 21.590 20.980 8.560 1.00 0.00 ? 4 MAN ? O5 1
HETATM 85 O O6 . MAN A 1 . ? 21.910 23.550 7.600 1.00 0.00 ? 4 MAN ? O6 1
HETATM 86 H H1 . MAN A 1 . ? 20.900 19.600 10.010 1.00 0.00 ? 4 MAN ? H1 1
HETATM 87 H H2 . MAN A 1 . ? 22.100 17.520 8.920 1.00 0.00 ? 4 MAN ? H2 1
HETATM 88 H H3 . MAN A 1 . ? 23.850 18.810 7.870 1.00 0.00 ? 4 MAN ? H3 1
HETATM 89 H H4 . MAN A 1 . ? 21.540 19.870 6.010 1.00 0.00 ? 4 MAN ? H4 1
HETATM 90 H H5 . MAN A 1 . ? 23.450 21.510 7.790 1.00 0.00 ? 4 MAN ? H5 1
HETATM 91 H H61 . MAN A 1 . ? 20.930 22.300 6.230 1.00 0.00 ? 4 MAN ? H61 1
HETATM 92 H H62 . MAN A 1 . ? 22.500 22.770 5.760 1.00 0.00 ? 4 MAN ? H62 1
HETATM 93 H H2O . MAN A 1 . ? 19.990 17.590 8.290 1.00 0.00 ? 4 MAN ? H2O 1
HETATM 94 H H3O . MAN A 1 . ? 22.110 16.960 6.840 1.00 0.00 ? 4 MAN ? H3O 1
HETATM 95 H H6O . MAN A 1 . ? 22.590 24.200 7.420 1.00 0.00 ? 4 MAN ? H6O 1
HETATM 96 C C1 . MAN A 1 . ? 25.990 23.710 10.630 1.00 0.00 ? 5 MAN ? C1 1
HETATM 97 C C2 . MAN A 1 . ? 25.510 24.940 9.840 1.00 0.00 ? 5 MAN ? C2 1
HETATM 98 C C3 . MAN A 1 . ? 26.720 25.850 9.630 1.00 0.00 ? 5 MAN ? C3 1
HETATM 99 C C4 . MAN A 1 . ? 27.230 26.280 11.020 1.00 0.00 ? 5 MAN ? C4 1
HETATM 100 C C5 . MAN A 1 . ? 27.530 25.080 11.960 1.00 0.00 ? 5 MAN ? C5 1
HETATM 101 C C6 . MAN A 1 . ? 27.810 25.400 13.440 1.00 0.00 ? 5 MAN ? C6 1
HETATM 102 O O2 . MAN A 1 . ? 24.500 25.490 10.680 1.00 0.00 ? 5 MAN ? O2 1
HETATM 103 O O3 . MAN A 1 . ? 26.310 27.030 8.890 1.00 0.00 ? 5 MAN ? O3 1
HETATM 104 O O4 . MAN A 1 . ? 28.370 27.060 10.900 1.00 0.00 ? 5 MAN ? O4 1
HETATM 105 O O5 . MAN A 1 . ? 26.390 24.140 11.940 1.00 0.00 ? 5 MAN ? O5 1
HETATM 106 O O6 . MAN A 1 . ? 28.430 24.240 14.110 1.00 0.00 ? 5 MAN ? O6 1
HETATM 107 H H1 . MAN A 1 . ? 26.820 23.200 10.130 1.00 0.00 ? 5 MAN ? H1 1
HETATM 108 H H2 . MAN A 1 . ? 24.980 24.660 8.930 1.00 0.00 ? 5 MAN ? H2 1
HETATM 109 H H3 . MAN A 1 . ? 27.500 25.450 8.980 1.00 0.00 ? 5 MAN ? H3 1
HETATM 110 H H4 . MAN A 1 . ? 26.570 26.950 11.580 1.00 0.00 ? 5 MAN ? H4 1
HETATM 111 H H5 . MAN A 1 . ? 28.390 24.610 11.490 1.00 0.00 ? 5 MAN ? H5 1
HETATM 112 H H61 . MAN A 1 . ? 28.500 26.230 13.530 1.00 0.00 ? 5 MAN ? H61 1
HETATM 113 H H62 . MAN A 1 . ? 26.920 25.770 13.930 1.00 0.00 ? 5 MAN ? H62 1
HETATM 114 H H6O . MAN A 1 . ? 27.820 23.550 14.360 1.00 0.00 ? 5 MAN ? H6O 1
HETATM 115 H H4O . MAN A 1 . ? 28.160 27.780 10.300 1.00 0.00 ? 5 MAN ? H4O 1
HETATM 116 H H3O . MAN A 1 . ? 26.170 27.760 9.490 1.00 0.00 ? 5 MAN ? H3O 1
HETATM 117 H H2O . MAN A 1 . ? 23.720 24.970 10.500 1.00 0.00 ? 5 MAN ? H2O 1
HETATM 118 H HO1 . ROH B 2 . ? 26.370 25.770 23.540 1.00 0.00 ? 1 ROH ? HO1 1
HETATM 119 O O1 . ROH B 2 . ? 25.880 25.350 22.830 1.00 0.00 ? 1 ROH ? O1 1
HETATM 120 C C1 . MAN C 3 . ? 23.300 20.120 4.010 1.00 0.00 ? 6 MAN ? C1 1
HETATM 121 C C2 . MAN C 3 . ? 24.660 20.310 3.220 1.00 0.00 ? 6 MAN ? C2 1
HETATM 122 C C3 . MAN C 3 . ? 24.460 20.420 1.740 1.00 0.00 ? 6 MAN ? C3 1
HETATM 123 C C4 . MAN C 3 . ? 23.690 19.120 1.350 1.00 0.00 ? 6 MAN ? C4 1
HETATM 124 C C5 . MAN C 3 . ? 22.410 18.710 2.230 1.00 0.00 ? 6 MAN ? C5 1
HETATM 125 C C6 . MAN C 3 . ? 21.850 17.290 1.850 1.00 0.00 ? 6 MAN ? C6 1
HETATM 126 O O2 . MAN C 3 . ? 25.640 19.260 3.470 1.00 0.00 ? 6 MAN ? O2 1
HETATM 127 O O3 . MAN C 3 . ? 25.700 20.600 1.090 1.00 0.00 ? 6 MAN ? O3 1
HETATM 128 O O4 . MAN C 3 . ? 23.260 19.250 0.020 1.00 0.00 ? 6 MAN ? O4 1
HETATM 129 O O5 . MAN C 3 . ? 22.650 18.830 3.670 1.00 0.00 ? 6 MAN ? O5 1
HETATM 130 O O6 . MAN C 3 . ? 22.890 16.300 2.060 1.00 0.00 ? 6 MAN ? O6 1
HETATM 131 H H1 . MAN C 3 . ? 22.650 20.950 3.720 1.00 0.00 ? 6 MAN ? H1 1
HETATM 132 H H2 . MAN C 3 . ? 25.150 21.180 3.660 1.00 0.00 ? 6 MAN ? H2 1
HETATM 133 H H3 . MAN C 3 . ? 23.910 21.330 1.500 1.00 0.00 ? 6 MAN ? H3 1
HETATM 134 H H4 . MAN C 3 . ? 24.340 18.250 1.400 1.00 0.00 ? 6 MAN ? H4 1
HETATM 135 H H5 . MAN C 3 . ? 21.590 19.420 2.080 1.00 0.00 ? 6 MAN ? H5 1
HETATM 136 H H61 . MAN C 3 . ? 21.000 16.970 2.460 1.00 0.00 ? 6 MAN ? H61 1
HETATM 137 H H62 . MAN C 3 . ? 21.580 17.340 0.800 1.00 0.00 ? 6 MAN ? H62 1
HETATM 138 H H6O . MAN C 3 . ? 22.380 15.500 1.920 1.00 0.00 ? 6 MAN ? H6O 1
HETATM 139 H H4O . MAN C 3 . ? 24.000 19.090 -0.570 1.00 0.00 ? 6 MAN ? H4O 1
HETATM 140 H H3O . MAN C 3 . ? 26.390 20.100 1.550 1.00 0.00 ? 6 MAN ? H3O 1
HETATM 141 H H2O . MAN C 3 . ? 25.710 19.170 4.420 1.00 0.00 ? 6 MAN ? H2O 1
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