data_bmst000241 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmst000241 _Entry.Title uridine_5_diphospho_N_acetlyglucosamine _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2011-09-14 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 'NMR STAR v3.1' _Entry.Experimental_method NMR _Entry.Experimental_method_subtype theoretical _Entry.Details ? _Entry.BMRB_internal_directory_name uridine_5_diphospho_N_acetlyglucosamine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 William Westler M. ? bmst000241 2 John Markley L. ? bmst000241 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolics 'Madison Metabolomics Consortium' MMC bmst000241 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID other_data_list 1 bmst000241 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'theoretical chemical shifts' 1 bmst000241 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-02-23 2006-02-23 original BMRB 'Original theoretical calculations from NMRFAM' bmst000241 2 . . 2008-11-18 2008-11-18 update BMRB 'updated the file to match latest NMR STAR dictionary' bmst000241 3 . . 2008-11-25 2008-11-25 update BMRB 'fixed enumerations: N should be no' bmst000241 4 . . 2010-09-16 2010-09-16 update BMRB 'Removed Shielding_tensor_list_ID and Shielding_tensor_list_label from theoretical_chem_shifts' bmst000241 5 . . 2011-09-14 2011-09-14 update BMRB 'Partially brought up to date with latest Dictionary' bmst000241 6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmst000241 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.URI _Auxiliary_files.DOI _Auxiliary_files.Path _Auxiliary_files.Format _Auxiliary_files.Details _Auxiliary_files.Entry_ID 1 . . uridine_5_diphospho_N_acetlyglucosamine_154007_opt.pdb x-chemical/x-pdb 'Name of the file containing the atomic coordinates' bmst000241 2 . . uridine_5_diphospho_N_acetlyglucosamine_154007.g03.shifts text/plain 'Name of the file containing theoretical chemical shift data' bmst000241 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmst000241 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 18940862 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmst000241 1 2 T. Barrett T. ? ? bmst000241 1 3 D. Benson D. A. ? bmst000241 1 4 S. Bryant S. H. ? bmst000241 1 5 K. Canese K. ? ? bmst000241 1 6 V. Chetvenin V. ? ? bmst000241 1 7 D. Church D. M. ? bmst000241 1 8 M. DiCuccio M. ? ? bmst000241 1 9 R. Edgar R. ? ? bmst000241 1 10 S. Federhen S. ? ? bmst000241 1 11 L. Geer L. Y. ? bmst000241 1 12 W. Helmberg W. ? ? bmst000241 1 13 Y. Kapustin Y. ? ? bmst000241 1 14 D. Kenton D. L. ? bmst000241 1 15 O. Khovayko O. ? ? bmst000241 1 16 D. Lipman D. J. ? bmst000241 1 17 T. Madden T. L. ? bmst000241 1 18 D. Maglott D. R. ? bmst000241 1 19 J. Ostell J. ? ? bmst000241 1 20 K. Pruitt K. D. ? bmst000241 1 21 G. Schuler G. D. ? bmst000241 1 22 L. Schriml L. M. ? bmst000241 1 23 E. Sequeira E. ? ? bmst000241 1 24 S. Sherry S. T. ? bmst000241 1 25 K. Sirotkin K. ? ? bmst000241 1 26 A. Souvorov A. ? ? bmst000241 1 27 G. Starchenko G. ? ? bmst000241 1 28 T. Suzek T. O. ? bmst000241 1 29 R. Tatusov R. ? ? bmst000241 1 30 T. Tatusova T. A. ? bmst000241 1 31 L. Bagner L. ? ? bmst000241 1 32 E. Yaschenko E. ? ? bmst000241 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmst000241 _Assembly.ID 1 _Assembly.Name ASSEMBLY_NAME _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 ENT_NAME 1 $uridine_5_diphospho_N_acetlyglucosamine yes native no no ? ? ? bmst000241 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_uridine_5_diphospho_N_acetlyglucosamine _Entity.Sf_category entity _Entity.Sf_framecode uridine_5_diphospho_N_acetlyglucosamine _Entity.Entry_ID bmst000241 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name "Uridine 5'-Diphospho-N-Acetlyglucosamine" _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmst000241 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmst000241 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name "Uridine 5'-Diphospho-N-Acetlyglucosamine" _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code ; InChI=1/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16+/m1/s1/f/h18-19,29,31H ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C17 H27 N3 O17 P2' _Chem_comp.Formula_weight 607.3537020000 _Chem_comp.Formula_mono_iso_wt_nat 607.081569478 _Chem_comp.Formula_mono_iso_wt_13C 624.138601721 _Chem_comp.Formula_mono_iso_wt_15N 610.072674158 _Chem_comp.Formula_mono_iso_wt_13C_15N 624.138601721 _Chem_comp.Image_file_name bmst000241.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmst000241.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'Uridine diphosphate-N-acetylglucosamine' synonym bmst000241 1 Udpgnac synonym bmst000241 1 'Udp acetylglucosamine' synonym bmst000241 1 'Uridine pyrophosphoacetylglucosamine' synonym bmst000241 1 'Uridine diphospho-N-acetylglucosamine' synonym bmst000241 1 "Uridine 5'-(trihydrogen diphosphate), P'-(2-(acetylamino)-2-deoxy-alpha-D-glucopyranosyl) ester" synonym bmst000241 1 'URIDINE DIPHOSPHATE N-ACETYLGLUCOSAMINE' synonym bmst000241 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; [[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxy-phosphoryl]oxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy]phosphinic acid ; IUPAC bmst000241 1 ; [[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hydroxy-phosphoryl]oxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy]phosphinic acid ; IUPAC_TRADITIONAL bmst000241 1 ; [[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hydroxy-phosphoryl]oxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy]phosphinic acid ; IUPAC_CAS bmst000241 1 ; [[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hydroxy-phosphoryl]oxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy]phosphinic acid ; IUPAC_OPENEYE bmst000241 1 ; [[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxy-phosphoryl]oxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy]phosphinic acid ; IUPAC_SYSTEMATIC bmst000241 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Isomeric ; CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O ; bmst000241 1 Canonical CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O bmst000241 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C ? ? ? ? 10.9528 2.1317 1.087 2.357 -3.098 1 bmst000241 1 C2 C ? ? ? ? 2.0000 2.7657 6.934 -3.808 0.677 2 bmst000241 1 C3 C ? ? ? ? 2.4067 1.8522 5.813 -4.156 1.341 3 bmst000241 1 C4 C ? ? ? ? 11.8189 -3.3683 -6.591 3.082 -1.013 4 bmst000241 1 C5 C ? ? ? ? 5.7567 -0.8683 0.947 -1.785 1.814 5 bmst000241 1 C6 C ? ? ? ? 2.5878 3.5748 7.199 -2.409 0.380 6 bmst000241 1 C7 C ? ? ? ? 3.9890 2.5567 5.024 -1.876 1.540 7 bmst000241 1 C8 C ? ? ? ? 11.8189 -2.3683 -5.174 3.477 -1.395 8 bmst000241 1 C9 C ? ? ? ? 4.8907 -0.3683 1.366 -3.199 2.194 9 bmst000241 1 C10 C ? ? ? ? 11.8189 -0.3683 -2.674 2.829 -2.759 10 bmst000241 1 C11 C ? ? ? ? 12.6849 -1.8683 -5.011 3.807 -2.885 11 bmst000241 1 C12 C ? ? ? ? 3.9771 -0.7750 1.685 -3.394 3.694 12 bmst000241 1 C13 C ? ? ? ? 12.6849 -0.8683 -3.529 4.014 -3.231 13 bmst000241 1 C14 C ? ? ? ? 3.3080 -0.0319 3.189 -3.105 3.730 14 bmst000241 1 C15 C ? ? ? ? 3.8080 0.8341 3.631 -3.753 2.398 15 bmst000241 1 C16 C ? ? ? ? 10.9528 -0.8683 -2.969 2.584 -1.275 16 bmst000241 1 C17 C ? ? ? ? 10.9528 1.1317 -0.381 2.024 -3.213 17 bmst000241 1 N18 N ? ? ? ? 3.5823 3.4702 6.182 -1.554 0.859 18 bmst000241 1 N19 N ? ? ? ? 11.8189 0.6317 -1.256 3.068 -3.009 19 bmst000241 1 N20 N ? ? ? ? 3.4013 1.7477 4.875 -3.248 1.804 20 bmst000241 1 O21 O ? ? ? ? 10.9528 -3.8683 -6.571 2.718 0.364 21 bmst000241 1 O22 O ? ? ? ? 13.5509 -2.3683 -5.763 4.972 -3.172 22 bmst000241 1 O23 O ? ? ? ? 3.7692 -1.7532 1.502 -4.745 4.088 23 bmst000241 1 O24 O ? ? ? ? 13.5509 -0.3683 -3.473 4.202 -4.637 24 bmst000241 1 O25 O ? ? ? ? 2.3135 -0.1364 3.826 -3.666 4.858 25 bmst000241 1 O26 O ? ? ? ? 6.9887 -1.7343 -0.664 -1.114 -1.591 26 bmst000241 1 O27 O ? ? ? ? 8.7208 -0.0023 -3.841 0.305 0.904 27 bmst000241 1 O28 O ? ? ? ? 2.1810 4.4883 8.164 -1.953 -0.209 28 bmst000241 1 O29 O ? ? ? ? 4.9836 2.4522 4.223 -1.026 1.897 29 bmst000241 1 O30 O ? ? ? ? 10.0868 0.6317 -0.785 0.889 -3.470 30 bmst000241 1 O31 O ? ? ? ? 7.9887 -0.0023 0.751 0.676 -0.294 31 bmst000241 1 O32 O ? ? ? ? 9.7208 -1.7343 -2.101 2.127 1.640 32 bmst000241 1 O33 O ? ? ? ? 10.9528 -1.8683 -4.351 2.351 -1.091 33 bmst000241 1 O34 O ? ? ? ? 4.7861 0.6262 2.562 -3.584 1.488 34 bmst000241 1 O35 O ? ? ? ? 6.6227 -0.3683 0.440 -1.845 0.459 35 bmst000241 1 O36 O ? ? ? ? 10.0868 -0.3683 -2.314 1.416 -0.863 36 bmst000241 1 O37 O ? ? ? ? 8.3548 -1.3683 -1.463 -0.279 0.716 37 bmst000241 1 P38 P ? ? ? ? 7.4887 -0.8683 -0.117 -0.521 -0.231 38 bmst000241 1 P39 P ? ? ? ? 9.2208 -0.8683 -2.416 1.017 0.722 39 bmst000241 1 H40 H ? ? ? ? 11.5728 2.1317 1.424 1.996 -2.119 40 bmst000241 1 H41 H ? ? ? ? 10.9528 2.7517 1.637 1.813 -3.870 41 bmst000241 1 H42 H ? ? ? ? 10.3328 2.1317 1.296 3.428 -3.184 42 bmst000241 1 H43 H ? ? ? ? 1.3834 2.8306 7.647 -4.550 0.343 43 bmst000241 1 H44 H ? ? ? ? 2.0423 1.3506 5.579 -5.191 1.563 44 bmst000241 1 H45 H ? ? ? ? 12.0309 -3.9509 -6.910 2.238 -1.644 45 bmst000241 1 H46 H ? ? ? ? 12.4295 -3.2606 -7.255 3.934 -1.208 46 bmst000241 1 H47 H ? ? ? ? 5.3582 -1.3433 0.145 -1.437 2.475 47 bmst000241 1 H48 H ? ? ? ? 6.1552 -1.3433 1.796 -1.097 1.853 48 bmst000241 1 H49 H ? ? ? ? 11.2819 -2.6783 -4.865 4.341 -0.786 49 bmst000241 1 H50 H ? ? ? ? 5.4106 -0.0306 0.568 -3.885 1.887 50 bmst000241 1 H51 H ? ? ? ? 11.2819 -0.0583 -2.946 1.926 -3.309 51 bmst000241 1 H52 H ? ? ? ? 12.6849 -2.4883 -5.370 2.948 -3.474 52 bmst000241 1 H53 H ? ? ? ? 4.4590 -1.1652 1.120 -2.710 4.342 53 bmst000241 1 H54 H ? ? ? ? 13.2218 -1.1783 -3.195 4.931 -2.711 54 bmst000241 1 H55 H ? ? ? ? 3.0858 -0.6107 3.335 -2.025 3.675 55 bmst000241 1 H56 H ? ? ? ? 3.1888 0.8666 3.809 -4.817 2.591 56 bmst000241 1 H57 H ? ? ? ? 10.9528 -0.2483 -2.647 3.435 -0.653 57 bmst000241 1 H58 H ? ? ? ? 3.9467 3.9718 6.300 -0.565 0.668 58 bmst000241 1 H59 H ? ? ? ? 12.3558 0.9417 -0.858 3.911 -2.611 59 bmst000241 1 H60 H ? ? ? ? 10.9528 -4.4883 -7.479 2.518 0.634 60 bmst000241 1 H61 H ? ? ? ? 13.5509 -2.9883 -5.556 5.213 -4.091 61 bmst000241 1 H62 H ? ? ? ? 3.1796 -1.9448 0.554 -4.946 4.037 62 bmst000241 1 H63 H ? ? ? ? 14.0879 -0.6783 -2.538 4.214 -4.898 63 bmst000241 1 H64 H ? ? ? ? 2.0613 -0.7028 4.614 -3.135 5.043 64 bmst000241 1 H65 H ? ? ? ? 7.2987 -2.2713 -0.678 -0.436 -2.318 65 bmst000241 1 H66 H ? ? ? ? 9.0308 0.5347 -4.557 0.953 0.741 66 bmst000241 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 ? bmst000241 1 C2 C2 ? bmst000241 1 C3 C3 ? bmst000241 1 C4 C4 ? bmst000241 1 C5 C5 ? bmst000241 1 C6 C6 ? bmst000241 1 C7 C7 ? bmst000241 1 C8 C8 ? bmst000241 1 C9 C9 ? bmst000241 1 C10 C10 ? bmst000241 1 C11 C11 ? bmst000241 1 C12 C12 ? bmst000241 1 C13 C13 ? bmst000241 1 C14 C14 ? bmst000241 1 C15 C15 ? bmst000241 1 C16 C16 ? bmst000241 1 C17 C17 ? bmst000241 1 N18 N18 ? bmst000241 1 N19 N19 ? bmst000241 1 N20 N20 ? bmst000241 1 O21 O21 ? bmst000241 1 O22 O22 ? bmst000241 1 O23 O23 ? bmst000241 1 O24 O24 ? bmst000241 1 O25 O25 ? bmst000241 1 O26 O26 ? bmst000241 1 O27 O27 ? bmst000241 1 O28 O28 ? bmst000241 1 O29 O29 ? bmst000241 1 O30 O30 ? bmst000241 1 O31 O31 ? bmst000241 1 O32 O32 ? bmst000241 1 O33 O33 ? bmst000241 1 O34 O34 ? bmst000241 1 O35 O35 ? bmst000241 1 O36 O36 ? bmst000241 1 O37 O37 ? bmst000241 1 P38 P38 ? bmst000241 1 P39 P39 ? bmst000241 1 H40 H40 ? bmst000241 1 H41 H41 ? bmst000241 1 H42 H42 ? bmst000241 1 H43 H43 ? bmst000241 1 H44 H44 ? bmst000241 1 H45 H45 ? bmst000241 1 H46 H46 ? bmst000241 1 H47 H47 ? bmst000241 1 H48 H48 ? bmst000241 1 H49 H49 ? bmst000241 1 H50 H50 ? bmst000241 1 H51 H51 ? bmst000241 1 H52 H52 ? bmst000241 1 H53 H53 ? bmst000241 1 H54 H54 ? bmst000241 1 H55 H55 ? bmst000241 1 H56 H56 ? bmst000241 1 H57 H57 ? bmst000241 1 H58 H58 ? bmst000241 1 H59 H59 ? bmst000241 1 H60 H60 ? bmst000241 1 H61 H61 ? bmst000241 1 H62 H62 ? bmst000241 1 H63 H63 ? bmst000241 1 H64 H64 ? bmst000241 1 H65 H65 ? bmst000241 1 H66 H66 ? bmst000241 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 C17 ? bmst000241 1 2 covalent SING C1 H40 ? bmst000241 1 3 covalent SING C1 H41 ? bmst000241 1 4 covalent SING C1 H42 ? bmst000241 1 5 covalent DOUB C2 C3 ? bmst000241 1 6 covalent SING C2 C6 ? bmst000241 1 7 covalent SING C2 H43 ? bmst000241 1 8 covalent SING C3 N20 ? bmst000241 1 9 covalent SING C3 H44 ? bmst000241 1 10 covalent SING C8 C4 ? bmst000241 1 11 covalent SING C4 O21 ? bmst000241 1 12 covalent SING C4 H45 ? bmst000241 1 13 covalent SING C4 H46 ? bmst000241 1 14 covalent SING C9 C5 ? bmst000241 1 15 covalent SING C5 O35 ? bmst000241 1 16 covalent SING C5 H47 ? bmst000241 1 17 covalent SING C5 H48 ? bmst000241 1 18 covalent SING C6 N18 ? bmst000241 1 19 covalent DOUB C6 O28 ? bmst000241 1 20 covalent SING C7 N18 ? bmst000241 1 21 covalent SING C7 N20 ? bmst000241 1 22 covalent DOUB C7 O29 ? bmst000241 1 23 covalent SING C8 C11 ? bmst000241 1 24 covalent SING C8 O33 ? bmst000241 1 25 covalent SING C8 H49 ? bmst000241 1 26 covalent SING C9 C12 ? bmst000241 1 27 covalent SING C9 O34 ? bmst000241 1 28 covalent SING C9 H50 ? bmst000241 1 29 covalent SING C10 C13 ? bmst000241 1 30 covalent SING C10 C16 ? bmst000241 1 31 covalent SING C10 N19 ? bmst000241 1 32 covalent SING C10 H51 ? bmst000241 1 33 covalent SING C11 C13 ? bmst000241 1 34 covalent SING C11 O22 ? bmst000241 1 35 covalent SING C11 H52 ? bmst000241 1 36 covalent SING C12 C14 ? bmst000241 1 37 covalent SING C12 O23 ? bmst000241 1 38 covalent SING C12 H53 ? bmst000241 1 39 covalent SING C13 O24 ? bmst000241 1 40 covalent SING C13 H54 ? bmst000241 1 41 covalent SING C14 C15 ? bmst000241 1 42 covalent SING C14 O25 ? bmst000241 1 43 covalent SING C14 H55 ? bmst000241 1 44 covalent SING C15 N20 ? bmst000241 1 45 covalent SING C15 O34 ? bmst000241 1 46 covalent SING C15 H56 ? bmst000241 1 47 covalent SING C16 O33 ? bmst000241 1 48 covalent SING C16 O36 ? bmst000241 1 49 covalent SING C16 H57 ? bmst000241 1 50 covalent SING C17 N19 ? bmst000241 1 51 covalent DOUB C17 O30 ? bmst000241 1 52 covalent SING N18 H58 ? bmst000241 1 53 covalent SING N19 H59 ? bmst000241 1 54 covalent SING O21 H60 ? bmst000241 1 55 covalent SING O22 H61 ? bmst000241 1 56 covalent SING O23 H62 ? bmst000241 1 57 covalent SING O24 H63 ? bmst000241 1 58 covalent SING O25 H64 ? bmst000241 1 59 covalent SING O26 P38 ? bmst000241 1 60 covalent SING O26 H65 ? bmst000241 1 61 covalent SING O27 P39 ? bmst000241 1 62 covalent SING O27 H66 ? bmst000241 1 63 covalent DOUB O31 P38 ? bmst000241 1 64 covalent DOUB O32 P39 ? bmst000241 1 65 covalent SING O35 P38 ? bmst000241 1 66 covalent SING O36 P39 ? bmst000241 1 67 covalent SING O37 P38 ? bmst000241 1 68 covalent SING O37 P39 ? bmst000241 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 154007 sid ? "Uridine 5'-Diphospho-N-Acetlyglucosamine" ? 'matching entry' ? bmst000241 1 no PubChem 10705 cid ? "Uridine 5'-Diphospho-N-Acetlyglucosamine" ? 'matching entry' ? bmst000241 1 no 'CAS Registry' 16426-39-4 'registry number' ? "Uridine 5'-Diphospho-N-Acetlyglucosamine" ? 'matching entry' ? bmst000241 1 no 'CAS Registry' 28508-02-3 'registry number' ? "Uridine 5'-Diphospho-N-Acetlyglucosamine" ? 'matching entry' ? bmst000241 1 no 'CAS Registry' 528-04-1 'registry number' ? "Uridine 5'-Diphospho-N-Acetlyglucosamine" ? 'matching entry' ? bmst000241 1 no 'CAS Registry' 5547-44-4 'registry number' ? "Uridine 5'-Diphospho-N-Acetlyglucosamine" ? 'matching entry' ? bmst000241 1 no 'CAS Registry' 83332-40-5 'registry number' ? "Uridine 5'-Diphospho-N-Acetlyglucosamine" ? 'matching entry' ? bmst000241 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citations bmst000241 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmst000241 _Software.ID 1 _Software.Name Gaussian _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Gaussian, Inc.' ? http://www.gaussian.com/home.htm bmst000241 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' bmst000241 1 'chemical shift calculation' bmst000241 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmst000241 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' ppm 0.00 na direct ? bmst000241 1 C 13 TMS 'methyl carbons' ppm 0.00 na direct ? bmst000241 1 N 15 'ammonia pentamer' nitrogen ppm 0.00 na direct ? bmst000241 1 P 31 'phosphoric acid' phosphorus ppm 0.00 na direct ? bmst000241 1 stop_ save_ save_chem_shifts_calc_type _Chem_shifts_calc_type.Sf_category chem_shifts_calc_type _Chem_shifts_calc_type.Sf_framecode chem_shifts_calc_type _Chem_shifts_calc_type.Entry_ID bmst000241 _Chem_shifts_calc_type.ID 1 _Chem_shifts_calc_type.Calculation_level 'Density Functional Theory' _Chem_shifts_calc_type.Quantum_mechanical_method GIAO _Chem_shifts_calc_type.Quantum_mechanical_theory_level B3LYP _Chem_shifts_calc_type.Quantum_mechanical_basis_set 3-21g** _Chem_shifts_calc_type.Chem_shift_nucleus ? _Chem_shifts_calc_type.Chem_shift_reference_ID 1 _Chem_shifts_calc_type.Chem_shift_reference_label $chem_shift_reference _Chem_shifts_calc_type.Details ; Theoretical Chemical shift referencing and correction: 1H chemical shifts Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* level of theory. The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* level of theory using the GIAO method. The chemical shielding of TMS was used as the reference (0 ppm) to obtain all other chemical shifts. A series of small organic molecules were optimized and the chemical shieldings were calculated in the same manner as that for TMS. To correct for biases arising from the applied level of theory, especially the bias from the small basis set size, a linear regression analysis was used. The slope and intercept from this regression was used to correct the calculated chemical shifts. The chemical shift was calculated by subtracting the chemical shielding value of the compound of interest from that of TMS and applying the slope and intercept corrections obtained from the regression analysis. corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963 13C chemical shifts: Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* level of theory. The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* level of theory using the GIAO method. The chemical shielding of TMS was used as the reference (0 ppm) to obtain all other chemical shifts. A series of small organic molecules were optimized and the chemical shieldings were calculated in the same manner as that for TMS. To correct for biases arising from the applied level of theory, especially the bias from the small basis set size, a linear regression analysis of theoretical versus experimental chemical shifts was used. The slope and intercept from this regression was used to correct the calculated chemical shifts. The chemical shift was calculated by subtracting the chemical shielding value of the compound of interest from that of TMS and applying the slope and intercept corrections obtained from the regression analysis. Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85 15N chemical shifts: A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* level of theory. The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* level of theory using the GIAO method. The chemical shielding of NH3_5 was used as the reference (0 ppm) to obtain all other chemical shifts. A series of small organic molecules were optimized and the chemical shieldings were calculated in the same manner as that for NH3_5. To correct for biases arising from the applied level of theory, especially the bias from the small basis set size, a linear regression analysis was used. The slope and intercept from this regression was used to correct the calculated chemical shifts. The chemical shift was calculated by subtracting the chemical shielding value of the compound of interest from that of NH3_5 and applying the slope and intercept corrections obtained from the regression analysis. Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088 31P chemical shifts: Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* level of theory. The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* level of theory using the GIAO method. The chemical shielding of H3PO4 was used as the reference (0 ppm) to obtain all other chemical shifts. No correction for linear bias or offset was applied to calculated 31P chemical shifts. The chemical shift was calculated by subtracting the chemical shielding value of the compound of interest from that of H3PO4. Shift=(H3PO4_shielding - shielding) ; loop_ _Chem_shifts_calc_software.Software_ID _Chem_shifts_calc_software.Software_label _Chem_shifts_calc_software.Entry_ID _Chem_shifts_calc_software.Chem_shifts_calc_type_ID 1 $software_1 bmst000241 1 stop_ save_ ################################# # Theoretical chemical shifts # ################################# save_theoretical_chem_shifts _Theoretical_chem_shift_list.Sf_category theoretical_chem_shifts _Theoretical_chem_shift_list.Sf_framecode theoretical_chem_shifts _Theoretical_chem_shift_list.Entry_ID bmst000241 _Theoretical_chem_shift_list.ID 1 _Theoretical_chem_shift_list.Chem_shifts_calc_type_ID 1 _Theoretical_chem_shift_list.Chem_shifts_calc_type_label $chem_shifts_calc_type _Theoretical_chem_shift_list.Model_atomic_coordinates_ID 1 _Theoretical_chem_shift_list.Model_atomic_coordinates_label $conformer_family_coord_set_1 _Theoretical_chem_shift_list.Fermi_contact_spin_density_units ? _Theoretical_chem_shift_list.Chem_shift_1H_err ? _Theoretical_chem_shift_list.Chem_shift_2H_err ? _Theoretical_chem_shift_list.Chem_shift_13C_err ? _Theoretical_chem_shift_list.Chem_shift_15N_err ? _Theoretical_chem_shift_list.Chem_shift_19F_err ? _Theoretical_chem_shift_list.Chem_shift_31P_err ? _Theoretical_chem_shift_list.Details ? _Theoretical_chem_shift_list.Text_data_format ? _Theoretical_chem_shift_list.Text_data ? loop_ _Theoretical_chem_shift.ID _Theoretical_chem_shift.Entity_assembly_ID _Theoretical_chem_shift.Entity_ID _Theoretical_chem_shift.Comp_index_ID _Theoretical_chem_shift.Comp_ID _Theoretical_chem_shift.Atom_ID _Theoretical_chem_shift.Atom_type _Theoretical_chem_shift.Fermi_contact_spin_density _Theoretical_chem_shift.Val _Theoretical_chem_shift.Val_err _Theoretical_chem_shift.Auth_seq_ID _Theoretical_chem_shift.Auth_comp_ID _Theoretical_chem_shift.Auth_atom_ID _Theoretical_chem_shift.Entry_ID _Theoretical_chem_shift.Theoretical_chem_shift_list_ID 1 1 1 1 1 C1 C ? 25.088 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 2 1 1 1 1 C2 C ? 109.245 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 3 1 1 1 1 C3 C ? 153.733 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 4 1 1 1 1 C4 C ? 68.622 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 5 1 1 1 1 C5 C ? 69.522 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 6 1 1 1 1 C6 C ? 166.865 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 7 1 1 1 1 C7 C ? 157.063 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 8 1 1 1 1 C8 C ? 80.502 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 9 1 1 1 1 C9 C ? 94.899 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 10 1 1 1 1 C10 C ? 56.989 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 11 1 1 1 1 C11 C ? 76.804 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 12 1 1 1 1 C12 C ? 80.565 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 13 1 1 1 1 C13 C ? 78.429 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 14 1 1 1 1 C14 C ? 76.363 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 15 1 1 1 1 C15 C ? 108.322 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 16 1 1 1 1 C16 C ? 103.747 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 17 1 1 1 1 C17 C ? 189.086 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 18 1 1 1 1 N18 N ? 167.571 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 19 1 1 1 1 N19 N ? 124.276 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 20 1 1 1 1 N20 N ? 148.812 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 21 1 1 1 1 P38 P ? -5.606 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 22 1 1 1 1 P39 P ? -5.309 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 23 1 1 1 1 H40 H ? 4.774 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 24 1 1 1 1 H41 H ? 3.019 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 25 1 1 1 1 H42 H ? 2.454 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 26 1 1 1 1 H43 H ? 6.805 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 27 1 1 1 1 H44 H ? 8.342 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 28 1 1 1 1 H45 H ? 4.987 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 29 1 1 1 1 H46 H ? 5.240 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 30 1 1 1 1 H47 H ? 4.845 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 31 1 1 1 1 H48 H ? 6.054 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 32 1 1 1 1 H49 H ? 4.626 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 33 1 1 1 1 H50 H ? 5.194 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 34 1 1 1 1 H51 H ? 4.990 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 35 1 1 1 1 H52 H ? 4.517 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 36 1 1 1 1 H53 H ? 4.978 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 37 1 1 1 1 H54 H ? 4.131 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 38 1 1 1 1 H55 H ? 6.658 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 39 1 1 1 1 H56 H ? 6.379 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 40 1 1 1 1 H57 H ? 5.483 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 41 1 1 1 1 H58 H ? 7.281 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 42 1 1 1 1 H59 H ? 4.960 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 43 1 1 1 1 H60 H ? 0.380 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 44 1 1 1 1 H61 H ? 2.170 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 45 1 1 1 1 H62 H ? 0.603 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 46 1 1 1 1 H63 H ? 1.656 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 47 1 1 1 1 H64 H ? 0.643 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 48 1 1 1 1 H65 H ? 8.495 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 49 1 1 1 1 H66 H ? 5.238 ? uridine_5_diphospho_N_acetlyglucosamine ? ? bmst000241 1 stop_ save_ ##################################### # Conformer family coordinate set # ##################################### save_conformer_family_coord_set_1 _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode conformer_family_coord_set_1 _Conformer_family_coord_set.Entry_ID bmst000241 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.Details ? loop_ _Conformer_family_software.Software_ID _Conformer_family_software.Software_label _Conformer_family_software.Entry_ID _Conformer_family_software.Conformer_family_coord_set_ID 1 $software_1 bmst000241 1 stop_ loop_ _Atom_site.Model_ID _Atom_site.ID _Atom_site.Label_entity_assembly_ID _Atom_site.Label_entity_ID _Atom_site.Label_comp_index_ID _Atom_site.Label_comp_ID _Atom_site.Label_atom_ID _Atom_site.Auth_seq_ID _Atom_site.Auth_comp_ID _Atom_site.Auth_atom_ID _Atom_site.Type_symbol _Atom_site.Cartn_x _Atom_site.Cartn_y _Atom_site.Cartn_z _Atom_site.Entry_ID _Atom_site.Conformer_family_coord_set_ID 1 1 1 1 1 1 C1 1 1 C1 C 1.087 2.357 -3.098 bmst000241 1 1 2 1 1 1 1 C2 1 1 C2 C 6.934 -3.808 0.677 bmst000241 1 1 3 1 1 1 1 C3 1 1 C3 C 5.813 -4.156 1.341 bmst000241 1 1 4 1 1 1 1 C4 1 1 C4 C -6.591 3.082 -1.013 bmst000241 1 1 5 1 1 1 1 C5 1 1 C5 C 0.947 -1.785 1.814 bmst000241 1 1 6 1 1 1 1 C6 1 1 C6 C 7.199 -2.409 0.380 bmst000241 1 1 7 1 1 1 1 C7 1 1 C7 C 5.024 -1.876 1.540 bmst000241 1 1 8 1 1 1 1 C8 1 1 C8 C -5.174 3.477 -1.395 bmst000241 1 1 9 1 1 1 1 C9 1 1 C9 C 1.366 -3.199 2.194 bmst000241 1 1 10 1 1 1 1 C10 1 1 C10 C -2.674 2.829 -2.759 bmst000241 1 1 11 1 1 1 1 C11 1 1 C11 C -5.011 3.807 -2.885 bmst000241 1 1 12 1 1 1 1 C12 1 1 C12 C 1.685 -3.394 3.694 bmst000241 1 1 13 1 1 1 1 C13 1 1 C13 C -3.529 4.014 -3.231 bmst000241 1 1 14 1 1 1 1 C14 1 1 C14 C 3.189 -3.105 3.730 bmst000241 1 1 15 1 1 1 1 C15 1 1 C15 C 3.631 -3.753 2.398 bmst000241 1 1 16 1 1 1 1 C16 1 1 C16 C -2.969 2.584 -1.275 bmst000241 1 1 17 1 1 1 1 C17 1 1 C17 C -0.381 2.024 -3.213 bmst000241 1 1 18 1 1 1 1 N18 1 1 N18 N 6.182 -1.554 0.859 bmst000241 1 1 19 1 1 1 1 N19 1 1 N19 N -1.256 3.068 -3.009 bmst000241 1 1 20 1 1 1 1 N20 1 1 N20 N 4.875 -3.248 1.804 bmst000241 1 1 21 1 1 1 1 O21 1 1 O21 O -6.571 2.718 0.364 bmst000241 1 1 22 1 1 1 1 O22 1 1 O22 O -5.763 4.972 -3.172 bmst000241 1 1 23 1 1 1 1 O23 1 1 O23 O 1.502 -4.745 4.088 bmst000241 1 1 24 1 1 1 1 O24 1 1 O24 O -3.473 4.202 -4.637 bmst000241 1 1 25 1 1 1 1 O25 1 1 O25 O 3.826 -3.666 4.858 bmst000241 1 1 26 1 1 1 1 O26 1 1 O26 O -0.664 -1.114 -1.591 bmst000241 1 1 27 1 1 1 1 O27 1 1 O27 O -3.841 0.305 0.904 bmst000241 1 1 28 1 1 1 1 O28 1 1 O28 O 8.164 -1.953 -0.209 bmst000241 1 1 29 1 1 1 1 O29 1 1 O29 O 4.223 -1.026 1.897 bmst000241 1 1 30 1 1 1 1 O30 1 1 O30 O -0.785 0.889 -3.470 bmst000241 1 1 31 1 1 1 1 O31 1 1 O31 O 0.751 0.676 -0.294 bmst000241 1 1 32 1 1 1 1 O32 1 1 O32 O -2.101 2.127 1.640 bmst000241 1 1 33 1 1 1 1 O33 1 1 O33 O -4.351 2.351 -1.091 bmst000241 1 1 34 1 1 1 1 O34 1 1 O34 O 2.562 -3.584 1.488 bmst000241 1 1 35 1 1 1 1 O35 1 1 O35 O 0.440 -1.845 0.459 bmst000241 1 1 36 1 1 1 1 O36 1 1 O36 O -2.314 1.416 -0.863 bmst000241 1 1 37 1 1 1 1 O37 1 1 O37 O -1.463 -0.279 0.716 bmst000241 1 1 38 1 1 1 1 P38 1 1 P38 P -0.117 -0.521 -0.231 bmst000241 1 1 39 1 1 1 1 P39 1 1 P39 P -2.416 1.017 0.722 bmst000241 1 1 40 1 1 1 1 H40 1 1 H40 H 1.424 1.996 -2.119 bmst000241 1 1 41 1 1 1 1 H41 1 1 H41 H 1.637 1.813 -3.870 bmst000241 1 1 42 1 1 1 1 H42 1 1 H42 H 1.296 3.428 -3.184 bmst000241 1 1 43 1 1 1 1 H43 1 1 H43 H 7.647 -4.550 0.343 bmst000241 1 1 44 1 1 1 1 H44 1 1 H44 H 5.579 -5.191 1.563 bmst000241 1 1 45 1 1 1 1 H45 1 1 H45 H -6.910 2.238 -1.644 bmst000241 1 1 46 1 1 1 1 H46 1 1 H46 H -7.255 3.934 -1.208 bmst000241 1 1 47 1 1 1 1 H47 1 1 H47 H 0.145 -1.437 2.475 bmst000241 1 1 48 1 1 1 1 H48 1 1 H48 H 1.796 -1.097 1.853 bmst000241 1 1 49 1 1 1 1 H49 1 1 H49 H -4.865 4.341 -0.786 bmst000241 1 1 50 1 1 1 1 H50 1 1 H50 H 0.568 -3.885 1.887 bmst000241 1 1 51 1 1 1 1 H51 1 1 H51 H -2.946 1.926 -3.309 bmst000241 1 1 52 1 1 1 1 H52 1 1 H52 H -5.370 2.948 -3.474 bmst000241 1 1 53 1 1 1 1 H53 1 1 H53 H 1.120 -2.710 4.342 bmst000241 1 1 54 1 1 1 1 H54 1 1 H54 H -3.195 4.931 -2.711 bmst000241 1 1 55 1 1 1 1 H55 1 1 H55 H 3.335 -2.025 3.675 bmst000241 1 1 56 1 1 1 1 H56 1 1 H56 H 3.809 -4.817 2.591 bmst000241 1 1 57 1 1 1 1 H57 1 1 H57 H -2.647 3.435 -0.653 bmst000241 1 1 58 1 1 1 1 H58 1 1 H58 H 6.300 -0.565 0.668 bmst000241 1 1 59 1 1 1 1 H59 1 1 H59 H -0.858 3.911 -2.611 bmst000241 1 1 60 1 1 1 1 H60 1 1 H60 H -7.479 2.518 0.634 bmst000241 1 1 61 1 1 1 1 H61 1 1 H61 H -5.556 5.213 -4.091 bmst000241 1 1 62 1 1 1 1 H62 1 1 H62 H 0.554 -4.946 4.037 bmst000241 1 1 63 1 1 1 1 H63 1 1 H63 H -2.538 4.214 -4.898 bmst000241 1 1 64 1 1 1 1 H64 1 1 H64 H 4.614 -3.135 5.043 bmst000241 1 1 65 1 1 1 1 H65 1 1 H65 H -0.678 -0.436 -2.318 bmst000241 1 1 66 1 1 1 1 H66 1 1 H66 H -4.557 0.953 0.741 bmst000241 1 stop_ save_