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-glucopyranose-(1-2)-[alpha-D-xylopyranose-(1-3)]alpha-D-glucopyranose-(1-4)-beta-D-galactopyranose" 636.552 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
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
ROH non-polymer . "UNKNOWN LIGAND" ? ? ?
XYS "D-saccharide, alpha linking" . alpha-D-xylopyranose "alpha-D-xylose; D-xylose; xylose; XYLOPYRANOSE" "C5 H10 O5" 150.130
#
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 GAL . O4 ? ? ? 1_555 A GLC . C1 ? ? ? GAL 1 ? GLC 2 1_555 ? ? ? ? ? ? ? 1.408 sing ?
covale2 covale both ? A GLC . O2 ? ? ? 1_555 A GLC . C1 ? ? ? GLC 2 ? GLC 3 1_555 ? ? ? ? ? ? ? 1.522 sing ?
covale3 covale both ? A GLC . O3 ? ? ? 1_555 A XYS . C1 ? ? ? GLC 2 ? XYS 4 1_555 ? ? ? ? ? ? ? 1.478 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 GAL
_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 1.42
#
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 ? . GLC 2 ? "WRONG HAND" .
2 1 C1 ? . GLC 3 ? "WRONG HAND" .
3 1 C1 ? . XYS 4 ? "WRONG HAND" .
#
_pdbx_unobs_or_zero_occ_atoms.id 1
_pdbx_unobs_or_zero_occ_atoms.PDB_model_num 1
_pdbx_unobs_or_zero_occ_atoms.polymer_flag N
_pdbx_unobs_or_zero_occ_atoms.occupancy_flag 1
_pdbx_unobs_or_zero_occ_atoms.auth_asym_id .
_pdbx_unobs_or_zero_occ_atoms.auth_comp_id GAL
_pdbx_unobs_or_zero_occ_atoms.auth_seq_id 1
_pdbx_unobs_or_zero_occ_atoms.PDB_ins_code ?
_pdbx_unobs_or_zero_occ_atoms.auth_atom_id O1
_pdbx_unobs_or_zero_occ_atoms.label_alt_id ?
_pdbx_unobs_or_zero_occ_atoms.label_asym_id A
_pdbx_unobs_or_zero_occ_atoms.label_comp_id GAL
_pdbx_unobs_or_zero_occ_atoms.label_seq_id 1
_pdbx_unobs_or_zero_occ_atoms.label_atom_id O1
#
loop_
_atom_type.symbol
C
H
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 GAL 1 . GAL 1 ? GAL 2 n
A 1 GLC 2 . GLC 2 ? GLC 3 n
A 1 GLC 3 . GLC 3 ? GLC 4 n
A 1 XYS 4 . XYS 4 ? XYS 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
XYS "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DXylpa
XYS "COMMON NAME" GMML 1.0 a-D-xylopyranose
XYS "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Xylp
XYS "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Xyl
#
_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 "DGlcpa1-2[DXylpa1-3]DGlcpa1-4DGalpb1-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 GLC C1 O1 1 GAL O4 HO4 sing ?
2 1 3 GLC C1 O1 2 GLC O2 HO2 sing ?
3 1 4 XYS C1 O1 2 GLC 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 GAL 1 n
1 GLC 2 n
1 GLC 3 n
1 XYS 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 . GAL A 1 . ? 16.490 26.540 6.990 1.00 0.00 ? 1 GAL ? C1 1
HETATM 2 C C2 . GAL A 1 . ? 16.930 27.400 8.230 1.00 0.00 ? 1 GAL ? C2 1
HETATM 3 C C3 . GAL A 1 . ? 16.670 26.700 9.550 1.00 0.00 ? 1 GAL ? C3 1
HETATM 4 C C4 . GAL A 1 . ? 15.250 26.200 9.700 1.00 0.00 ? 1 GAL ? C4 1
HETATM 5 C C5 . GAL A 1 . ? 15.090 25.070 8.660 1.00 0.00 ? 1 GAL ? C5 1
HETATM 6 C C6 . GAL A 1 . ? 13.680 24.440 8.570 1.00 0.00 ? 1 GAL ? C6 1
HETATM 7 O O2 . GAL A 1 . ? 18.370 27.740 8.200 1.00 0.00 ? 1 GAL ? O2 1
HETATM 8 O O3 . GAL A 1 . ? 16.980 27.570 10.670 1.00 0.00 ? 1 GAL ? O3 1
HETATM 9 O O4 . GAL A 1 . ? 14.270 27.280 9.320 1.00 0.00 ? 1 GAL ? O4 1
HETATM 10 O O5 . GAL A 1 . ? 15.300 25.690 7.250 1.00 0.00 ? 1 GAL ? O5 1
HETATM 11 O O6 . GAL A 1 . ? 13.730 23.260 7.710 1.00 0.00 ? 1 GAL ? O6 1
HETATM 12 H H1 . GAL A 1 . ? 16.380 27.320 6.240 1.00 0.00 ? 1 GAL ? H1 1
HETATM 13 H H2 . GAL A 1 . ? 16.380 28.330 8.090 1.00 0.00 ? 1 GAL ? H2 1
HETATM 14 H H3 . GAL A 1 . ? 17.350 25.850 9.580 1.00 0.00 ? 1 GAL ? H3 1
HETATM 15 H H4 . GAL A 1 . ? 15.100 25.800 10.710 1.00 0.00 ? 1 GAL ? H4 1
HETATM 16 H H5 . GAL A 1 . ? 15.870 24.310 8.640 1.00 0.00 ? 1 GAL ? H5 1
HETATM 17 H H61 . GAL A 1 . ? 12.910 25.130 8.230 1.00 0.00 ? 1 GAL ? H61 1
HETATM 18 H H62 . GAL A 1 . ? 13.440 24.130 9.580 1.00 0.00 ? 1 GAL ? H62 1
HETATM 19 H H2O . GAL A 1 . ? 18.810 26.910 8.010 1.00 0.00 ? 1 GAL ? H2O 1
HETATM 20 H H3O . GAL A 1 . ? 17.660 28.190 10.390 1.00 0.00 ? 1 GAL ? H3O 1
HETATM 21 H H6O . GAL A 1 . ? 14.220 22.590 8.180 1.00 0.00 ? 1 GAL ? H6O 1
HETATM 22 C C1 . GLC A 1 . ? 13.550 27.930 10.340 1.00 0.00 ? 2 GLC ? C1 1
HETATM 23 C C2 . GLC A 1 . ? 12.840 29.170 9.720 1.00 0.00 ? 2 GLC ? C2 1
HETATM 24 C C3 . GLC A 1 . ? 12.110 29.890 10.780 1.00 0.00 ? 2 GLC ? C3 1
HETATM 25 C C4 . GLC A 1 . ? 11.240 28.890 11.540 1.00 0.00 ? 2 GLC ? C4 1
HETATM 26 C C5 . GLC A 1 . ? 11.990 27.690 12.150 1.00 0.00 ? 2 GLC ? C5 1
HETATM 27 C C6 . GLC A 1 . ? 11.020 26.710 12.910 1.00 0.00 ? 2 GLC ? C6 1
HETATM 28 O O2 . GLC A 1 . ? 13.890 30.140 9.240 1.00 0.00 ? 2 GLC ? O2 1
HETATM 29 O O3 . GLC A 1 . ? 11.170 31.020 10.360 1.00 0.00 ? 2 GLC ? O3 1
HETATM 30 O O4 . GLC A 1 . ? 10.670 29.560 12.710 1.00 0.00 ? 2 GLC ? O4 1
HETATM 31 O O5 . GLC A 1 . ? 12.660 27.040 11.030 1.00 0.00 ? 2 GLC ? O5 1
HETATM 32 O O6 . GLC A 1 . ? 11.800 25.680 13.510 1.00 0.00 ? 2 GLC ? O6 1
HETATM 33 H H1 . GLC A 1 . ? 14.300 28.280 11.060 1.00 0.00 ? 2 GLC ? H1 1
HETATM 34 H H2 . GLC A 1 . ? 12.280 28.810 8.860 1.00 0.00 ? 2 GLC ? H2 1
HETATM 35 H H3 . GLC A 1 . ? 12.830 30.330 11.460 1.00 0.00 ? 2 GLC ? H3 1
HETATM 36 H H4 . GLC A 1 . ? 10.340 28.520 11.040 1.00 0.00 ? 2 GLC ? H4 1
HETATM 37 H H5 . GLC A 1 . ? 12.710 28.140 12.830 1.00 0.00 ? 2 GLC ? H5 1
HETATM 38 H H61 . GLC A 1 . ? 10.470 27.220 13.700 1.00 0.00 ? 2 GLC ? H61 1
HETATM 39 H H62 . GLC A 1 . ? 10.220 26.370 12.250 1.00 0.00 ? 2 GLC ? H62 1
HETATM 40 H H6O . GLC A 1 . ? 11.520 24.850 13.110 1.00 0.00 ? 2 GLC ? H6O 1
HETATM 41 H H4O . GLC A 1 . ? 10.180 30.330 12.420 1.00 0.00 ? 2 GLC ? H4O 1
HETATM 42 C C1 . GLC A 1 . ? 13.700 30.180 7.730 1.00 0.00 ? 3 GLC ? C1 1
HETATM 43 C C2 . GLC A 1 . ? 14.730 31.150 7.160 1.00 0.00 ? 3 GLC ? C2 1
HETATM 44 C C3 . GLC A 1 . ? 14.340 31.320 5.690 1.00 0.00 ? 3 GLC ? C3 1
HETATM 45 C C4 . GLC A 1 . ? 14.300 29.960 4.940 1.00 0.00 ? 3 GLC ? C4 1
HETATM 46 C C5 . GLC A 1 . ? 13.490 28.900 5.630 1.00 0.00 ? 3 GLC ? C5 1
HETATM 47 C C6 . GLC A 1 . ? 13.560 27.490 4.940 1.00 0.00 ? 3 GLC ? C6 1
HETATM 48 O O2 . GLC A 1 . ? 14.590 32.470 7.790 1.00 0.00 ? 3 GLC ? O2 1
HETATM 49 O O3 . GLC A 1 . ? 15.400 32.140 5.070 1.00 0.00 ? 3 GLC ? O3 1
HETATM 50 O O4 . GLC A 1 . ? 13.670 30.090 3.590 1.00 0.00 ? 3 GLC ? O4 1
HETATM 51 O O5 . GLC A 1 . ? 13.930 28.890 7.070 1.00 0.00 ? 3 GLC ? O5 1
HETATM 52 O O6 . GLC A 1 . ? 12.760 26.610 5.700 1.00 0.00 ? 3 GLC ? O6 1
HETATM 53 H H1 . GLC A 1 . ? 12.690 30.520 7.510 1.00 0.00 ? 3 GLC ? H1 1
HETATM 54 H H2 . GLC A 1 . ? 15.780 30.850 7.210 1.00 0.00 ? 3 GLC ? H2 1
HETATM 55 H H3 . GLC A 1 . ? 13.380 31.830 5.680 1.00 0.00 ? 3 GLC ? H3 1
HETATM 56 H H4 . GLC A 1 . ? 15.340 29.690 4.740 1.00 0.00 ? 3 GLC ? H4 1
HETATM 57 H H5 . GLC A 1 . ? 12.440 29.210 5.640 1.00 0.00 ? 3 GLC ? H5 1
HETATM 58 H H61 . GLC A 1 . ? 13.090 27.520 3.960 1.00 0.00 ? 3 GLC ? H61 1
HETATM 59 H H62 . GLC A 1 . ? 14.600 27.180 4.860 1.00 0.00 ? 3 GLC ? H62 1
HETATM 60 H H6O . GLC A 1 . ? 12.970 25.690 5.500 1.00 0.00 ? 3 GLC ? H6O 1
HETATM 61 H H4O . GLC A 1 . ? 14.380 29.890 2.980 1.00 0.00 ? 3 GLC ? H4O 1
HETATM 62 H H3O . GLC A 1 . ? 15.210 32.980 5.470 1.00 0.00 ? 3 GLC ? H3O 1
HETATM 63 H H2O . GLC A 1 . ? 15.450 32.890 7.910 1.00 0.00 ? 3 GLC ? H2O 1
HETATM 64 C C1 . XYS A 1 . ? 11.800 32.310 10.010 1.00 0.00 ? 4 XYS ? C1 1
HETATM 65 C C2 . XYS A 1 . ? 10.830 33.050 9.050 1.00 0.00 ? 4 XYS ? C2 1
HETATM 66 C C3 . XYS A 1 . ? 11.460 34.430 8.730 1.00 0.00 ? 4 XYS ? C3 1
HETATM 67 C C4 . XYS A 1 . ? 11.800 35.140 10.080 1.00 0.00 ? 4 XYS ? C4 1
HETATM 68 C C5 . XYS A 1 . ? 12.720 34.320 10.990 1.00 0.00 ? 4 XYS ? C5 1
HETATM 69 O O2 . XYS A 1 . ? 10.740 32.200 7.860 1.00 0.00 ? 4 XYS ? O2 1
HETATM 70 O O3 . XYS A 1 . ? 10.560 35.250 8.030 1.00 0.00 ? 4 XYS ? O3 1
HETATM 71 O O4 . XYS A 1 . ? 12.440 36.350 9.820 1.00 0.00 ? 4 XYS ? O4 1
HETATM 72 O O5 . XYS A 1 . ? 11.990 33.090 11.200 1.00 0.00 ? 4 XYS ? O5 1
HETATM 73 H H1 . XYS A 1 . ? 12.800 32.120 9.600 1.00 0.00 ? 4 XYS ? H1 1
HETATM 74 H H2 . XYS A 1 . ? 9.830 33.090 9.480 1.00 0.00 ? 4 XYS ? H2 1
HETATM 75 H H3 . XYS A 1 . ? 12.350 34.360 8.110 1.00 0.00 ? 4 XYS ? H3 1
HETATM 76 H H4 . XYS A 1 . ? 10.920 35.280 10.710 1.00 0.00 ? 4 XYS ? H4 1
HETATM 77 H H5E . XYS A 1 . ? 12.930 34.780 11.960 1.00 0.00 ? 4 XYS ? H5E 1
HETATM 78 H H5A . XYS A 1 . ? 13.670 34.060 10.520 1.00 0.00 ? 4 XYS ? H5A 1
HETATM 79 H H4O . XYS A 1 . ? 11.720 36.990 9.740 1.00 0.00 ? 4 XYS ? H4O 1
HETATM 80 H H3O . XYS A 1 . ? 9.820 35.530 8.570 1.00 0.00 ? 4 XYS ? H3O 1
HETATM 81 H H2O . XYS A 1 . ? 10.580 32.740 7.090 1.00 0.00 ? 4 XYS ? H2O 1
HETATM 82 H HO1 . ROH B 2 . ? 17.210 24.860 6.700 1.00 0.00 ? 1 ROH ? HO1 1
HETATM 83 O O1 . ROH B 2 . ? 17.620 25.730 6.690 1.00 0.00 ? 1 ROH ? O1 1
#