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-(1-3)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose" 1072.964 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 ? ? ? ? ? ? ? 1.422 sing ?
covale2 covale both ? A NAG . O4 ? ? ? 1_555 A MAN . C1 ? ? ? NAG 2 ? MAN 3 1_555 ? ? ? ? ? ? ? 1.425 sing ?
covale3 covale both ? A MAN . O6 ? ? ? 1_555 A MAN . C1 ? ? ? MAN 3 ? MAN 4 1_555 ? ? ? ? ? ? ? 1.494 sing ?
covale4 covale both ? A MAN . O3 ? ? ? 1_555 A MAN . C1 ? ? ? MAN 3 ? MAN 6 1_555 ? ? ? ? ? ? ? 1.477 sing ?
covale5 covale both ? A MAN . O4 ? ? ? 1_555 A MAN . C1 ? ? ? MAN 4 ? MAN 5 1_555 ? ? ? ? ? ? ? 1.487 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 1.45
#
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 ? . MAN 3 ? "WRONG HAND" .
2 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 . 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
#
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 6 n
A 1 MAN 5 . MAN 5 ? MAN 7 n
A 1 MAN 6 . MAN 6 ? 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
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 "DManpa1-4DManpa1-6[DManpa1-3]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 O6 HO6 sing ?
4 1 5 MAN C1 O1 4 MAN O4 HO4 sing ?
5 1 6 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 NAG 1 n
1 NAG 2 n
1 MAN 3 n
1 MAN 4 n
1 MAN 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 . ? 12.010 15.880 13.480 1.00 0.00 ? 1 NAG ? C1 1
HETATM 2 C C2 . NAG A 1 . ? 12.540 15.490 12.080 1.00 0.00 ? 1 NAG ? C2 1
HETATM 3 C C3 . NAG A 1 . ? 13.950 14.950 12.150 1.00 0.00 ? 1 NAG ? C3 1
HETATM 4 C C4 . NAG A 1 . ? 14.890 15.850 12.990 1.00 0.00 ? 1 NAG ? C4 1
HETATM 5 C C5 . NAG A 1 . ? 14.340 16.180 14.420 1.00 0.00 ? 1 NAG ? C5 1
HETATM 6 C C6 . NAG A 1 . ? 15.210 17.300 15.020 1.00 0.00 ? 1 NAG ? C6 1
HETATM 7 N N2 . NAG A 1 . ? 11.740 14.410 11.400 1.00 0.00 ? 1 NAG ? N2 1
HETATM 8 O O3 . NAG A 1 . ? 14.460 14.710 10.870 1.00 0.00 ? 1 NAG ? O3 1
HETATM 9 O O4 . NAG A 1 . ? 16.210 15.110 13.290 1.00 0.00 ? 1 NAG ? O4 1
HETATM 10 O O5 . NAG A 1 . ? 12.940 16.700 14.270 1.00 0.00 ? 1 NAG ? O5 1
HETATM 11 O O6 . NAG A 1 . ? 14.560 17.700 16.230 1.00 0.00 ? 1 NAG ? O6 1
HETATM 12 H H1 . NAG A 1 . ? 11.830 14.940 14.000 1.00 0.00 ? 1 NAG ? H1 1
HETATM 13 H H2 . NAG A 1 . ? 12.610 16.380 11.460 1.00 0.00 ? 1 NAG ? H2 1
HETATM 14 H H3 . NAG A 1 . ? 13.850 13.990 12.660 1.00 0.00 ? 1 NAG ? H3 1
HETATM 15 H H4 . NAG A 1 . ? 15.090 16.800 12.490 1.00 0.00 ? 1 NAG ? H4 1
HETATM 16 H H5 . NAG A 1 . ? 14.400 15.320 15.090 1.00 0.00 ? 1 NAG ? H5 1
HETATM 17 H H61 . NAG A 1 . ? 16.220 16.930 15.210 1.00 0.00 ? 1 NAG ? H61 1
HETATM 18 H H62 . NAG A 1 . ? 15.340 18.100 14.300 1.00 0.00 ? 1 NAG ? H62 1
HETATM 19 H H6O . NAG A 1 . ? 14.680 18.650 16.320 1.00 0.00 ? 1 NAG ? H6O 1
HETATM 20 H H3O . NAG A 1 . ? 15.410 14.830 10.920 1.00 0.00 ? 1 NAG ? H3O 1
HETATM 21 H H2N . NAG A 1 . ? 11.570 13.550 11.900 1.00 0.00 ? 1 NAG ? H2N 1
HETATM 22 C C2N . NAG A 1 . ? 11.070 14.540 10.250 1.00 0.00 ? 1 NAG ? C2N 1
HETATM 23 O O2N . NAG A 1 . ? 11.150 15.590 9.590 1.00 0.00 ? 1 NAG ? O2N 1
HETATM 24 C CME . NAG A 1 . ? 10.150 13.390 9.810 1.00 0.00 ? 1 NAG ? CME 1
HETATM 25 H H3M . NAG A 1 . ? 10.620 12.410 9.720 1.00 0.00 ? 1 NAG ? H3M 1
HETATM 26 H H2M . NAG A 1 . ? 9.400 13.300 10.590 1.00 0.00 ? 1 NAG ? H2M 1
HETATM 27 H H1M . NAG A 1 . ? 9.780 13.550 8.790 1.00 0.00 ? 1 NAG ? H1M 1
HETATM 28 C C1 . NAG A 1 . ? 17.430 15.590 12.740 1.00 0.00 ? 2 NAG ? C1 1
HETATM 29 C C2 . NAG A 1 . ? 18.670 15.000 13.390 1.00 0.00 ? 2 NAG ? C2 1
HETATM 30 C C3 . NAG A 1 . ? 19.980 15.340 12.750 1.00 0.00 ? 2 NAG ? C3 1
HETATM 31 C C4 . NAG A 1 . ? 19.830 15.010 11.170 1.00 0.00 ? 2 NAG ? C4 1
HETATM 32 C C5 . NAG A 1 . ? 18.540 15.550 10.580 1.00 0.00 ? 2 NAG ? C5 1
HETATM 33 C C6 . NAG A 1 . ? 18.300 15.100 9.110 1.00 0.00 ? 2 NAG ? C6 1
HETATM 34 N N2 . NAG A 1 . ? 18.660 15.410 14.760 1.00 0.00 ? 2 NAG ? N2 1
HETATM 35 O O3 . NAG A 1 . ? 21.030 14.520 13.330 1.00 0.00 ? 2 NAG ? O3 1
HETATM 36 O O4 . NAG A 1 . ? 20.960 15.590 10.410 1.00 0.00 ? 2 NAG ? O4 1
HETATM 37 O O5 . NAG A 1 . ? 17.450 14.980 11.370 1.00 0.00 ? 2 NAG ? O5 1
HETATM 38 O O6 . NAG A 1 . ? 17.130 15.720 8.640 1.00 0.00 ? 2 NAG ? O6 1
HETATM 39 H H1 . NAG A 1 . ? 17.420 16.680 12.660 1.00 0.00 ? 2 NAG ? H1 1
HETATM 40 H H2 . NAG A 1 . ? 18.510 13.930 13.230 1.00 0.00 ? 2 NAG ? H2 1
HETATM 41 H H3 . NAG A 1 . ? 20.110 16.410 12.920 1.00 0.00 ? 2 NAG ? H3 1
HETATM 42 H H4 . NAG A 1 . ? 19.820 13.930 10.990 1.00 0.00 ? 2 NAG ? H4 1
HETATM 43 H H5 . NAG A 1 . ? 18.530 16.620 10.740 1.00 0.00 ? 2 NAG ? H5 1
HETATM 44 H H61 . NAG A 1 . ? 19.120 15.400 8.460 1.00 0.00 ? 2 NAG ? H61 1
HETATM 45 H H62 . NAG A 1 . ? 18.190 14.020 8.990 1.00 0.00 ? 2 NAG ? H62 1
HETATM 46 H H6O . NAG A 1 . ? 17.230 16.660 8.830 1.00 0.00 ? 2 NAG ? H6O 1
HETATM 47 H H3O . NAG A 1 . ? 21.710 14.380 12.670 1.00 0.00 ? 2 NAG ? H3O 1
HETATM 48 H H2N . NAG A 1 . ? 18.990 16.320 15.030 1.00 0.00 ? 2 NAG ? H2N 1
HETATM 49 C C2N . NAG A 1 . ? 18.400 14.520 15.710 1.00 0.00 ? 2 NAG ? C2N 1
HETATM 50 O O2N . NAG A 1 . ? 17.920 13.450 15.440 1.00 0.00 ? 2 NAG ? O2N 1
HETATM 51 C CME . NAG A 1 . ? 18.810 14.900 17.090 1.00 0.00 ? 2 NAG ? CME 1
HETATM 52 H H3M . NAG A 1 . ? 19.770 15.410 17.150 1.00 0.00 ? 2 NAG ? H3M 1
HETATM 53 H H2M . NAG A 1 . ? 18.180 15.710 17.450 1.00 0.00 ? 2 NAG ? H2M 1
HETATM 54 H H1M . NAG A 1 . ? 18.810 14.030 17.740 1.00 0.00 ? 2 NAG ? H1M 1
HETATM 55 C C1 . MAN A 1 . ? 22.270 15.030 10.380 1.00 0.00 ? 3 MAN ? C1 1
HETATM 56 C C2 . MAN A 1 . ? 23.060 15.730 9.190 1.00 0.00 ? 3 MAN ? C2 1
HETATM 57 C C3 . MAN A 1 . ? 24.450 15.070 9.170 1.00 0.00 ? 3 MAN ? C3 1
HETATM 58 C C4 . MAN A 1 . ? 25.150 15.250 10.540 1.00 0.00 ? 3 MAN ? C4 1
HETATM 59 C C5 . MAN A 1 . ? 24.390 14.710 11.730 1.00 0.00 ? 3 MAN ? C5 1
HETATM 60 C C6 . MAN A 1 . ? 25.050 14.940 13.130 1.00 0.00 ? 3 MAN ? C6 1
HETATM 61 O O2 . MAN A 1 . ? 23.320 17.120 9.390 1.00 0.00 ? 3 MAN ? O2 1
HETATM 62 O O3 . MAN A 1 . ? 25.360 15.820 8.260 1.00 0.00 ? 3 MAN ? O3 1
HETATM 63 O O4 . MAN A 1 . ? 26.510 14.750 10.440 1.00 0.00 ? 3 MAN ? O4 1
HETATM 64 O O5 . MAN A 1 . ? 22.990 15.200 11.620 1.00 0.00 ? 3 MAN ? O5 1
HETATM 65 O O6 . MAN A 1 . ? 24.020 14.920 14.150 1.00 0.00 ? 3 MAN ? O6 1
HETATM 66 H H1 . MAN A 1 . ? 22.200 13.960 10.210 1.00 0.00 ? 3 MAN ? H1 1
HETATM 67 H H2 . MAN A 1 . ? 22.650 15.580 8.190 1.00 0.00 ? 3 MAN ? H2 1
HETATM 68 H H3 . MAN A 1 . ? 24.410 14.040 8.820 1.00 0.00 ? 3 MAN ? H3 1
HETATM 69 H H4 . MAN A 1 . ? 25.130 16.300 10.820 1.00 0.00 ? 3 MAN ? H4 1
HETATM 70 H H5 . MAN A 1 . ? 24.310 13.650 11.480 1.00 0.00 ? 3 MAN ? H5 1
HETATM 71 H H61 . MAN A 1 . ? 25.790 14.150 13.240 1.00 0.00 ? 3 MAN ? H61 1
HETATM 72 H H62 . MAN A 1 . ? 25.540 15.910 13.030 1.00 0.00 ? 3 MAN ? H62 1
HETATM 73 H H4O . MAN A 1 . ? 26.540 13.880 10.020 1.00 0.00 ? 3 MAN ? H4O 1
HETATM 74 H H2O . MAN A 1 . ? 22.490 17.590 9.240 1.00 0.00 ? 3 MAN ? H2O 1
HETATM 75 C C1 . MAN A 1 . ? 24.490 14.270 15.410 1.00 0.00 ? 4 MAN ? C1 1
HETATM 76 C C2 . MAN A 1 . ? 23.300 14.430 16.410 1.00 0.00 ? 4 MAN ? C2 1
HETATM 77 C C3 . MAN A 1 . ? 23.600 13.670 17.790 1.00 0.00 ? 4 MAN ? C3 1
HETATM 78 C C4 . MAN A 1 . ? 23.950 12.220 17.470 1.00 0.00 ? 4 MAN ? C4 1
HETATM 79 C C5 . MAN A 1 . ? 25.080 12.110 16.460 1.00 0.00 ? 4 MAN ? C5 1
HETATM 80 C C6 . MAN A 1 . ? 25.590 10.720 16.140 1.00 0.00 ? 4 MAN ? C6 1
HETATM 81 O O2 . MAN A 1 . ? 22.120 13.840 15.820 1.00 0.00 ? 4 MAN ? O2 1
HETATM 82 O O3 . MAN A 1 . ? 22.460 13.850 18.730 1.00 0.00 ? 4 MAN ? O3 1
HETATM 83 O O4 . MAN A 1 . ? 24.580 11.530 18.630 1.00 0.00 ? 4 MAN ? O4 1
HETATM 84 O O5 . MAN A 1 . ? 24.740 12.870 15.230 1.00 0.00 ? 4 MAN ? O5 1
HETATM 85 O O6 . MAN A 1 . ? 24.500 9.770 15.800 1.00 0.00 ? 4 MAN ? O6 1
HETATM 86 H H1 . MAN A 1 . ? 25.370 14.800 15.760 1.00 0.00 ? 4 MAN ? H1 1
HETATM 87 H H2 . MAN A 1 . ? 23.040 15.480 16.530 1.00 0.00 ? 4 MAN ? H2 1
HETATM 88 H H3 . MAN A 1 . ? 24.440 14.080 18.360 1.00 0.00 ? 4 MAN ? H3 1
HETATM 89 H H4 . MAN A 1 . ? 23.060 11.700 17.130 1.00 0.00 ? 4 MAN ? H4 1
HETATM 90 H H5 . MAN A 1 . ? 25.920 12.680 16.860 1.00 0.00 ? 4 MAN ? H5 1
HETATM 91 H H61 . MAN A 1 . ? 26.370 10.700 15.380 1.00 0.00 ? 4 MAN ? H61 1
HETATM 92 H H62 . MAN A 1 . ? 26.140 10.360 17.010 1.00 0.00 ? 4 MAN ? H62 1
HETATM 93 H H6O . MAN A 1 . ? 24.990 8.970 15.600 1.00 0.00 ? 4 MAN ? H6O 1
HETATM 94 H H3O . MAN A 1 . ? 22.410 14.670 19.220 1.00 0.00 ? 4 MAN ? H3O 1
HETATM 95 H H2O . MAN A 1 . ? 22.020 14.280 14.970 1.00 0.00 ? 4 MAN ? H2O 1
HETATM 96 C C1 . MAN A 1 . ? 23.890 11.180 19.900 1.00 0.00 ? 5 MAN ? C1 1
HETATM 97 C C2 . MAN A 1 . ? 24.850 10.560 20.920 1.00 0.00 ? 5 MAN ? C2 1
HETATM 98 C C3 . MAN A 1 . ? 25.350 9.190 20.450 1.00 0.00 ? 5 MAN ? C3 1
HETATM 99 C C4 . MAN A 1 . ? 24.210 8.200 20.060 1.00 0.00 ? 5 MAN ? C4 1
HETATM 100 C C5 . MAN A 1 . ? 23.250 8.890 19.080 1.00 0.00 ? 5 MAN ? C5 1
HETATM 101 C C6 . MAN A 1 . ? 22.040 8.000 19.130 1.00 0.00 ? 5 MAN ? C6 1
HETATM 102 O O2 . MAN A 1 . ? 24.120 10.480 22.170 1.00 0.00 ? 5 MAN ? O2 1
HETATM 103 O O3 . MAN A 1 . ? 26.140 8.490 21.450 1.00 0.00 ? 5 MAN ? O3 1
HETATM 104 O O4 . MAN A 1 . ? 24.920 7.080 19.430 1.00 0.00 ? 5 MAN ? O4 1
HETATM 105 O O5 . MAN A 1 . ? 22.810 10.210 19.560 1.00 0.00 ? 5 MAN ? O5 1
HETATM 106 O O6 . MAN A 1 . ? 21.180 8.460 18.140 1.00 0.00 ? 5 MAN ? O6 1
HETATM 107 H H1 . MAN A 1 . ? 23.500 12.100 20.330 1.00 0.00 ? 5 MAN ? H1 1
HETATM 108 H H2 . MAN A 1 . ? 25.660 11.270 21.080 1.00 0.00 ? 5 MAN ? H2 1
HETATM 109 H H3 . MAN A 1 . ? 25.920 9.360 19.530 1.00 0.00 ? 5 MAN ? H3 1
HETATM 110 H H4 . MAN A 1 . ? 23.650 7.910 20.950 1.00 0.00 ? 5 MAN ? H4 1
HETATM 111 H H5 . MAN A 1 . ? 23.780 8.920 18.130 1.00 0.00 ? 5 MAN ? H5 1
HETATM 112 H H61 . MAN A 1 . ? 21.580 8.140 20.100 1.00 0.00 ? 5 MAN ? H61 1
HETATM 113 H H62 . MAN A 1 . ? 22.370 6.960 19.020 1.00 0.00 ? 5 MAN ? H62 1
HETATM 114 H H6O . MAN A 1 . ? 20.760 7.680 17.760 1.00 0.00 ? 5 MAN ? H6O 1
HETATM 115 H H4O . MAN A 1 . ? 25.540 6.790 20.110 1.00 0.00 ? 5 MAN ? H4O 1
HETATM 116 H H3O . MAN A 1 . ? 26.520 9.080 22.100 1.00 0.00 ? 5 MAN ? H3O 1
HETATM 117 H H2O . MAN A 1 . ? 23.230 10.130 22.100 1.00 0.00 ? 5 MAN ? H2O 1
HETATM 118 C C1 . MAN A 1 . ? 25.380 15.350 6.860 1.00 0.00 ? 6 MAN ? C1 1
HETATM 119 C C2 . MAN A 1 . ? 26.520 15.920 6.130 1.00 0.00 ? 6 MAN ? C2 1
HETATM 120 C C3 . MAN A 1 . ? 26.300 17.410 5.860 1.00 0.00 ? 6 MAN ? C3 1
HETATM 121 C C4 . MAN A 1 . ? 24.990 17.740 5.100 1.00 0.00 ? 6 MAN ? C4 1
HETATM 122 C C5 . MAN A 1 . ? 23.860 17.140 6.000 1.00 0.00 ? 6 MAN ? C5 1
HETATM 123 C C6 . MAN A 1 . ? 22.430 17.310 5.400 1.00 0.00 ? 6 MAN ? C6 1
HETATM 124 O O2 . MAN A 1 . ? 26.790 15.190 4.940 1.00 0.00 ? 6 MAN ? O2 1
HETATM 125 O O3 . MAN A 1 . ? 27.510 17.920 5.180 1.00 0.00 ? 6 MAN ? O3 1
HETATM 126 O O4 . MAN A 1 . ? 24.940 19.150 4.930 1.00 0.00 ? 6 MAN ? O4 1
HETATM 127 O O5 . MAN A 1 . ? 24.110 15.710 6.190 1.00 0.00 ? 6 MAN ? O5 1
HETATM 128 O O6 . MAN A 1 . ? 21.640 16.170 5.710 1.00 0.00 ? 6 MAN ? O6 1
HETATM 129 H H1 . MAN A 1 . ? 25.430 14.270 7.020 1.00 0.00 ? 6 MAN ? H1 1
HETATM 130 H H2 . MAN A 1 . ? 27.310 15.850 6.870 1.00 0.00 ? 6 MAN ? H2 1
HETATM 131 H H3 . MAN A 1 . ? 26.270 17.810 6.870 1.00 0.00 ? 6 MAN ? H3 1
HETATM 132 H H4 . MAN A 1 . ? 24.900 17.210 4.150 1.00 0.00 ? 6 MAN ? H4 1
HETATM 133 H H5 . MAN A 1 . ? 23.840 17.660 6.960 1.00 0.00 ? 6 MAN ? H5 1
HETATM 134 H H61 . MAN A 1 . ? 22.470 17.470 4.320 1.00 0.00 ? 6 MAN ? H61 1
HETATM 135 H H62 . MAN A 1 . ? 21.940 18.110 5.960 1.00 0.00 ? 6 MAN ? H62 1
HETATM 136 H H6O . MAN A 1 . ? 22.090 15.410 5.330 1.00 0.00 ? 6 MAN ? H6O 1
HETATM 137 H H4O . MAN A 1 . ? 25.650 19.350 4.310 1.00 0.00 ? 6 MAN ? H4O 1
HETATM 138 H H3O . MAN A 1 . ? 28.230 17.550 5.690 1.00 0.00 ? 6 MAN ? H3O 1
HETATM 139 H H2O . MAN A 1 . ? 26.140 15.370 4.260 1.00 0.00 ? 6 MAN ? H2O 1
HETATM 140 H HO1 . ROH B 2 . ? 10.720 17.290 13.870 1.00 0.00 ? 1 ROH ? HO1 1
HETATM 141 O O1 . ROH B 2 . ? 10.700 16.480 13.360 1.00 0.00 ? 1 ROH ? O1 1
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