data_6875 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6875 _Entry.Title ; Solution structure of a biologically active human FGF-1 monomer, complexed to a hexasaccharide heparin-analogue ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-10-25 _Entry.Accession_date 2005-10-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Angeles Canales . . . 6875 2 Rosa Lozano . . . 6875 3 Pedro Nieto . M. . 6875 4 Manuel Martin-Lomas . . . 6875 5 Guillermo Gimenez-Gallego . . . 6875 6 Jesus Jimenez-Barbero . . . 6875 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6875 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 235 6875 '15N chemical shifts' 125 6875 '1H chemical shifts' 780 6875 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 2 . . 2012-10-16 2005-10-25 update BMRB 'update entry based on PDB entry 2ERM' 6875 1 . . 2006-11-16 2005-10-25 original author 'original release' 6875 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6875 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16995857 _Citation.Full_citation . _Citation.Title ; Solution NMR structure of a human FGF-1 monomer, activated by a hexasaccharide heparin-analogue ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume 273 _Citation.Journal_issue 20 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 4716 _Citation.Page_last 4727 _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 Angeles Canales . . . 6875 1 2 Rosa Lozano . . . 6875 1 3 B. Lopez-Mendez . . . 6875 1 4 J. Angulo . . . 6875 1 5 R. Ojeda . . . 6875 1 6 Pedro Nieto . M. . 6875 1 7 Manuel Martin-Lomas . . . 6875 1 8 Guillermo Gimenez-Gallego . . . 6875 1 9 Jesus Jimenez-Barbero . . . 6875 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'FIBROBLAST GROWTH FACTOR' 6875 1 'HEPARIN-LIKE HEXAsaccharide' 6875 1 'PROTEIN-CARBOHYDRATE COMPLEX' 6875 1 stop_ save_ save_reference-1 _Citation.Sf_category citations _Citation.Sf_framecode reference-1 _Citation.Entry_ID 6875 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10819962 _Citation.Full_citation ; Lozano RM, Pineda-Lucena A, Gonzalez C, Angeles Jimenez M, Cuevas P, Redondo-Horcajo M, Sanz JM, Rico M, Gimenez-Gallego G. 1H NMR structural characterization of a nonmitogenic, vasodilatory, ischemia-protector and neuromodulatory acidic fibroblast growth factor. Biochemistry. 2000 May 2;39(17):4982-93. ; _Citation.Title '1H NMR structural characterization of a nonmitogenic, vasodilatory, ischemia-protector and neuromodulatory acidic fibroblast growth factor' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 39 _Citation.Journal_issue 17 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0006-2960 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 4982 _Citation.Page_last 4993 _Citation.Year 2000 _Citation.Details ; A shortened genetically engineered form of acidic fibroblast growth factor (aFGF), that includes amino acids 28-154 of the full-length sequence (154 residues) plus Met in substitution of Leu27, does not induce cell division even though it is recognized by the cell membrane receptor, triggers the early mitogenic events, and retains the neuromodulatory, vasoactive, and cardio- and neuroprotective properties of the native full-length molecule. Taken together, these properties make this truncated aFGF a promising compound in the treatment of a wide assortment of neurological and cardiovascular pathologies where aFGF mitogenic activity is dispensable. Differences in biological activities between the shortened aFGF and the wild-type form have been attributed to lack of stability, and to the specific amino acid sequence missing at the N-terminus. Here we show that this shortened aFGF form has a three-dimensional structure even more stable than the wild-type protein at the mitogenic assay conditions; that this structure is similar to that of the wild type except at site 1 of interaction with the cell membrane receptor; that its lack of mitogenic activity cannot be attributed to the specific missing sequence; and that the vasodilatory activity of aFGF seems impaired by alterations of the three-dimensional structure of site 2 of interaction with the cell membrane receptor. ; 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 'R. M.' Lozano R. M. . 6875 2 2 A. Pineda-Lucena A. . . 6875 2 3 C. Gonzalez C. . . 6875 2 4 M. 'Angeles Jimenez' M. . . 6875 2 5 P. Cuevas P. . . 6875 2 6 M. Redondo-Horcajo M. . . 6875 2 7 'J. M.' Sanz J. M. . 6875 2 8 M. Rico M. . . 6875 2 9 G. Gimenez-Gallego G. . . 6875 2 stop_ save_ save_reference-2 _Citation.Sf_category citations _Citation.Sf_framecode reference-2 _Citation.Entry_ID 6875 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15839662 _Citation.Full_citation ; Canales A, Angulo J, Ojeda R, Bruix M, Fayos R, Lozano R, Gimenez-Gallego G, Martin-Lomas M, Nieto PM, Jimenez-Barbero J. Conformational flexibility of a synthetic glycosylaminoglycan bound to a fibroblast growth factor. FGF-1 recognizes both the (1)C(4) and (2)S(O) conformations of a bioactive heparin-like hexasaccharide. J. Am. Chem. Soc. 2005 Apr 27;127(16):5778-9. ; _Citation.Title ; Conformational flexibility of a synthetic glycosylaminoglycan bound to a fibroblast growth factor. FGF-1 recognizes both the (1)C(4) and (2)S(O) conformations of a bioactive heparin-like hexasaccharide ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 127 _Citation.Journal_issue 16 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0002-7863 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 5778 _Citation.Page_last 5779 _Citation.Year 2005 _Citation.Details ; The first direct NMR determination of the conformation of a conformationally flexible heparin-like hexasaccharide bound to a key receptor, FGF-1, is described. The determination has been based on the use of a 13C-labeled protein and a regular 12C sugar. FGF-1 recognizes several conformations of the iduronic moieties of the hexasaccharide. Therefore, this case is different than that described for the controversial recognition of heparin-like saccharides by AT-III, which seems to recognize just one conformation of the iduronic acid residues. ; 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 Angeles Canales A. . . 6875 3 2 Jesus Angulo J. . . 6875 3 3 Rafael Ojeda R. . . 6875 3 4 Marta Bruix M. . . 6875 3 5 Rosa Fayos R. . . 6875 3 6 Rosa Lozano R. . . 6875 3 7 Guillermo Gimenez-Gallego G. . . 6875 3 8 Manuel Martin-Lomas M. . . 6875 3 9 'Pedro M.' Nieto P. M. . 6875 3 10 Jesus Jiminez-Barbero J. . . 6875 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_FGF-1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_FGF-1 _Assembly.Entry_ID 6875 _Assembly.ID 1 _Assembly.Name 'acidic fibroblast growht factor' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6875 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _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 FGF-1 1 $FGF-1 . A yes native . . . . . 6875 1 2 HLHS 2 $HLHS . B no native . . . . . 6875 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 2 . 2 IDS 1 1 O4 . 2 . 2 GNS 2 2 C1 . . . . . . . . . . 6875 1 2 covalent single . 2 . 2 GNS 2 2 O4 . 2 . 2 IDR 3 3 C1 . . . . . . . . . . 6875 1 3 covalent single . 2 . 2 IDR 3 3 O4 . 2 . 2 NGY 4 4 C1 . . . . . . . . . . 6875 1 4 covalent single . 2 . 2 NGY 4 4 O4 . 2 . 2 IDS 5 5 C1 . . . . . . . . . . 6875 1 5 covalent single . 2 . 2 IDS 5 5 O4 . 2 . 2 GNS 6 6 C1 . . . . . . . . . . 6875 1 6 covalent single . 2 . 2 GNS 6 6 O4 . 2 . 2 IPA 7 7 C2 . . . . . . . . . . 6875 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1DZD . . . . . 'Residues 16 to 26 have been added in the molecule studied here.' 6875 1 no PDB 2ERM . . . . . 'Solution NMR structure of a human FGF-1 monomer, activated by a hexasaccharide heparin-analogue.' 6875 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'acidic fibroblast growht factor' system 6875 1 FGF-1 abbreviation 6875 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'exhibits angiogenic and a variety of growth an differentiation activities' 6875 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FGF-1 _Entity.Sf_category entity _Entity.Sf_framecode FGF-1 _Entity.Entry_ID 6875 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name FGF-1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NLPPGNYKKPKLLYCSNGGH FLRILPDGTVDGTRDRSDQH IQLQLSAESVGEVYIKSTET GQYLAMDTDGLLYGSQTPNE ECLFLERLEENHYNTYISKK HAEKNWFVGLKKNGSCKRGP RTHYGQKAILFLPLPVSSD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 139 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 15755 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15783 . FGF-1 . . . . . 95.68 133 100.00 100.00 4.67e-93 . . . . 6875 1 2 no BMRB 15960 . FGF-1 . . . . . 95.68 133 100.00 100.00 4.67e-93 . . . . 6875 1 3 no BMRB 16493 . aFGF . . . . . 94.96 132 100.00 100.00 3.44e-92 . . . . 6875 1 4 no BMRB 16494 . aFGF . . . . . 94.96 132 100.00 100.00 3.44e-92 . . . . 6875 1 5 no BMRB 16502 . aFGF . . . . . 94.96 132 100.00 100.00 3.44e-92 . . . . 6875 1 6 no BMRB 17464 . FGF . . . . . 94.96 132 100.00 100.00 3.44e-92 . . . . 6875 1 7 no BMRB 17674 . FGF1 . . . . . 93.53 130 100.00 100.00 7.25e-91 . . . . 6875 1 8 no PDB 1AXM . "Heparin-Linked Biologically-Active Dimer Of Fibroblast Growth Factor" . . . . . 97.12 135 99.26 99.26 1.57e-93 . . . . 6875 1 9 no PDB 1DJS . "Ligand-binding Portion Of Fibroblast Growth Factor Receptor 2 In Complex With Fgf1" . . . . . 97.12 135 99.26 99.26 1.57e-93 . . . . 6875 1 10 no PDB 1DZC . "High Resolution Structure Of Acidic Fibroblast Growth Factor. Mutant Fgf-4-ala-(23-154), 24 Nmr Structures" . . . . . 92.09 131 100.00 100.00 1.56e-89 . . . . 6875 1 11 no PDB 1DZD . "High Resolution Structure Of Acidic Fibroblast Growth Factor (27-154), 24 Nmr Structures" . . . . . 91.37 127 100.00 100.00 1.18e-88 . . . . 6875 1 12 no PDB 1E0O . "Crystal Structure Of A Ternary Fgf1-Fgfr2-Heparin Complex" . . . . . 100.00 140 100.00 100.00 5.69e-98 . . . . 6875 1 13 no PDB 1EVT . "Crystal Structure Of Fgf1 In Complex With The Extracellular Ligand Binding Domain Of Fgf Receptor 1 (Fgfr1)" . . . . . 96.40 134 100.00 100.00 6.26e-94 . . . . 6875 1 14 no PDB 1HKN . "A Complex Between Acidic Fibroblast Growth Factor And 5- Amino-2-Naphthalenesulfonate" . . . . . 100.00 139 100.00 100.00 6.14e-98 . . . . 6875 1 15 no PDB 1JQZ . "Human Acidic Fibroblast Growth Factor. 141 Amino Acid Form With Amino Terminal His Tag." . . . . . 100.00 146 100.00 100.00 9.33e-98 . . . . 6875 1 16 no PDB 1JT3 . "Human Acidic Fibroblast Growth Factor. 141 Amino Acid Form With Amino Histidine Tag And Leu 73 Replaced By Val (L73v)" . . . . . 100.00 146 99.28 100.00 1.84e-97 . . . . 6875 1 17 no PDB 1JT4 . "Human Acidic Fibroblast Growth Factor. 141 Amino Acid Form With Amino Terminal His Tag And Val 109 Replaced By Leu (v109l)" . . . . . 100.00 146 99.28 100.00 3.62e-97 . . . . 6875 1 18 no PDB 1JT5 . "Human Acidic Fibroblast Growth Factor. 141 Amino Acid Form With Amino Terminal His Tag And Leu 73 Replaced By Val And Val 109 R" . . . . . 100.00 146 98.56 100.00 8.12e-97 . . . . 6875 1 19 no PDB 1JT7 . "Human Acidic Fibroblast Growth Factor. 141 Amino Acid Form With Amino Terminal His Tag And Leu 44 Replaced By Phe And Leu 73 Re" . . . . . 100.00 146 97.84 99.28 2.24e-96 . . . . 6875 1 20 no PDB 1JTC . "Human Acidic Fibroblast Growth Factor. 141 Amino Acid Form With Amino Terminal His Tag And Leu 44 Replaced By Phe (L44f)" . . . . . 100.00 146 99.28 99.28 2.55e-97 . . . . 6875 1 21 no PDB 1JY0 . "Human Acidic Fibroblast Growth Factor. 141 Amino Acid Form With Amino Terminal His Tag And Cys 117 Replaced With Val (C117v)" . . . . . 100.00 146 99.28 99.28 1.45e-96 . . . . 6875 1 22 no PDB 1K5U . "Human Acidic Fibroblast Growth Factor. 141 Amino Acid Form With Amino Terminal His Tag With His93 Replaced By Gly (H93g)" . . . . . 100.00 146 99.28 99.28 3.87e-96 . . . . 6875 1 23 no PDB 1K5V . "Human Acidic Fibroblast Growth Factor. 141 Amino Acid Form With Amino Terminal His Tag With Asn106 Replaced By Gly (N106g)" . . . . . 100.00 146 99.28 99.28 9.15e-97 . . . . 6875 1 24 no PDB 1M16 . "Human Acidic Fibroblast Growth Factor. 141 Amino Acid Form With Amino Terminal His Tag And Leu 44 Replaced With Phe (L44f), Leu" . . . . . 100.00 146 97.12 98.56 3.19e-95 . . . . 6875 1 25 no PDB 1P63 . "Human Acidic Fibroblast Growth Factor. 140 Amino Acid Form With Amino Terminal His Tag And Leu111 Replaced With Ile (L111i)" . . . . . 100.00 144 99.28 100.00 1.78e-97 . . . . 6875 1 26 no PDB 1PZZ . "Crystal Structure Of Fgf-1, V51n Mutant" . . . . . 100.00 146 99.28 99.28 1.10e-96 . . . . 6875 1 27 no PDB 1Q03 . "Crystal Structure Of Fgf-1, S50gV51G MUTANT" . . . . . 100.00 146 98.56 98.56 8.69e-96 . . . . 6875 1 28 no PDB 1Q04 . "Crystal Structure Of Fgf-1, S50e/v51n" . . . . . 100.00 146 98.56 98.56 5.43e-96 . . . . 6875 1 29 no PDB 1RG8 . "Human Acidic Fibroblast Growth Factor (Hafgf-1) At 1.10 Angstrom Resolution (140 Amino Acid Form)" . . . . . 100.00 146 100.00 100.00 9.33e-98 . . . . 6875 1 30 no PDB 1RML . "Nmr Study Of Acid Fibroblast Growth Factor Bound To 1,3,6- Naphthalene Trisulphonate, 26 Structures" . . . . . 100.00 155 100.00 100.00 1.95e-98 . . . . 6875 1 31 no PDB 1RY7 . "Crystal Structure Of The 3 Ig Form Of Fgfr3c In Complex With Fgf1" . . . . . 100.00 155 100.00 100.00 1.95e-98 . . . . 6875 1 32 no PDB 1YTO . "Crystal Structure Of Gly19 Deletion Mutant Of Human Acidic Fibroblast Growth Factor" . . . . . 100.00 145 99.28 99.28 3.33e-95 . . . . 6875 1 33 no PDB 1Z2V . "Crystal Structure Of Glu60 Deletion Mutant Of Human Acidic Fibroblast Growth Factor" . . . . . 100.00 145 99.28 99.28 2.89e-95 . . . . 6875 1 34 no PDB 1Z4S . "Crystal Structure Of Gly19 And Glu60 Deletion Mutant Of Human Acidic Fibroblast Growth Factor" . . . . . 100.00 144 98.56 98.56 1.06e-92 . . . . 6875 1 35 no PDB 2AFG . "2.0 Angstrom X-Ray Structure Of Human Acidic Fibroblast Growth Factor" . . . . . 100.00 140 100.00 100.00 5.69e-98 . . . . 6875 1 36 no PDB 2AQZ . "Crystal Structure Of Fgf-1, S17tN18TG19 DELETION MUTANT" . . . . . 100.00 145 97.84 98.56 5.76e-94 . . . . 6875 1 37 no PDB 2AXM . "Heparin-Linked Biologically-Active Dimer Of Fibroblast Growth Factor" . . . . . 97.12 135 100.00 100.00 1.18e-94 . . . . 6875 1 38 no PDB 2ERM . "Solution Structure Of A Biologically Active Human Fgf-1 Monomer, Complexed To A Hexasaccharide Heparin-Analogue" . . . . . 100.00 139 100.00 100.00 6.14e-98 . . . . 6875 1 39 no PDB 2HW9 . "Crystal Structure Of Lys12cysCYS117VAL MUTANT OF HUMAN Acidic Fibroblast Growth Factor At 1.60 Angstrom Resolution" . . . . . 100.00 146 98.56 98.56 3.44e-95 . . . . 6875 1 40 no PDB 2HWA . "Crystal Structure Of Lys12thrCYS117VAL MUTANT OF HUMAN Acidic Fibroblast Growth Factor At 1.65 Angstrom Resolution" . . . . . 100.00 146 98.56 98.56 8.14e-96 . . . . 6875 1 41 no PDB 2HWM . "Crystal Structure Of Lys12valCYS117VAL MUTANT OF HUMAN Acidic Fibroblast Growth Factor At 1.60 Angstrom Resolution" . . . . . 100.00 146 98.56 98.56 1.14e-95 . . . . 6875 1 42 no PDB 2HZ9 . "Crystal Structure Of Lys12valASN95VALCYS117VAL MUTANT OF Human Acidic Fibroblast Growth Factor At 1.70 Angstrom Resolution" . . . . . 100.00 146 97.84 97.84 1.55e-94 . . . . 6875 1 43 no PDB 2J3P . "Crystal Structure Of Rat Fgf1 At 1.4 A" . . . . . 96.40 134 97.01 97.76 3.03e-91 . . . . 6875 1 44 no PDB 2K43 . "Acidic Fibroblast Growth Factor Solution Structure In The Fgf-1-C2a Binary Complex: Key Component In The Fibroblast Growthfacto" . . . . . 95.68 133 100.00 100.00 4.67e-93 . . . . 6875 1 45 no PDB 2K4A . "Fgf-1-C2a Binary Complex Structure: A Key Component In The Fibroblast Growthfactor Non-Classical Pathway" . . . . . 95.68 133 100.00 100.00 4.67e-93 . . . . 6875 1 46 no PDB 2K8R . "Solution Structure Of Human Acidic Fibroblast Growth Factor In Complex With Anti-Angiogenic Drug Inositol Hexaphosphate (Ip6)" . . . . . 95.68 133 100.00 100.00 4.67e-93 . . . . 6875 1 47 no PDB 2KI4 . "Fgf1-S100a13 Complex Structure: Key Component In Non-Classic Way Of Fgf1" . . . . . 95.68 133 100.00 100.00 4.67e-93 . . . . 6875 1 48 no PDB 2KI6 . "The Fgf1-S100a13-C2a Hetero-Hexameric Complex Structure: A C In The Non-Classical Pathway For Fgf1 Secretion" . . . . . 95.68 133 100.00 100.00 4.67e-93 . . . . 6875 1 49 no PDB 2NTD . "Human Fibroblast Growth Factor-1 (140 Amino Acid Form) With Cys117valPRO134CYS MUTATIONS" . . . . . 100.00 146 98.56 98.56 5.33e-95 . . . . 6875 1 50 no PDB 2Q9X . "Crystal Structure Of Highly Stable Mutant Q40p/s47i/h93g Of Human Fibroblast Growth Factor-1" . . . . . 100.00 140 97.84 97.84 3.12e-94 . . . . 6875 1 51 no PDB 2RQ9 . "Solution Structure Of Human Acidic Fibroblast Growth Factor (Afgf) In The Presence Of A Protein Stabilizer Ndsb-New" . . . . . 96.40 143 100.00 100.00 7.73e-94 . . . . 6875 1 52 no PDB 2UUS . "Crystal Structure Of The Rat Fgf1-sucrose Octasulfate (sos) Complex" . . . . . 94.96 132 96.97 97.73 1.14e-89 . . . . 6875 1 53 no PDB 3B9U . "Crystal Structure Of L26nD28NH93G MUTANT OF HUMAN ACIDIC Fibroblast Growth Factor" . . . . . 100.00 146 97.84 98.56 2.54e-94 . . . . 6875 1 54 no PDB 3BA4 . "Crystal Structure Of L26d Mutant Of Human Acidic Fibroblast Growth Factor" . . . . . 100.00 146 99.28 99.28 1.15e-96 . . . . 6875 1 55 no PDB 3BA5 . "Crystal Structure Of D28a Mutant Of Human Acidic Fibroblast Growth Factor" . . . . . 100.00 146 99.28 99.28 8.96e-97 . . . . 6875 1 56 no PDB 3BA7 . "Crystal Structure Of L26nD28A MUTANT OF HUMAN ACIDIC Fibroblast Growth Factor" . . . . . 100.00 146 98.56 98.56 1.05e-95 . . . . 6875 1 57 no PDB 3BAD . "Crystal Structure Of D70aH93G MUTANT OF HUMAN ACIDIC Fibroblast Growth Factor" . . . . . 100.00 146 98.56 98.56 3.29e-95 . . . . 6875 1 58 no PDB 3BAG . "Crystal Structure Of K112nN114A MUTANT OF HUMAN ACIDIC Fibroblast Growth Factor" . . . . . 100.00 146 98.56 98.56 4.56e-96 . . . . 6875 1 59 no PDB 3BAH . "Crystal Structure Of K112n Mutant Of Human Acidic Fibroblast Growth Factor" . . . . . 100.00 146 99.28 99.28 5.85e-97 . . . . 6875 1 60 no PDB 3BAO . "Crystal Structure Of L26n Mutant Of Human Acidic Fibroblast Growth Factor" . . . . . 100.00 146 99.28 99.28 1.09e-96 . . . . 6875 1 61 no PDB 3BAQ . "Crystal Structure Of L26a Mutant Of Human Acidic Fibroblast Growth Factor" . . . . . 100.00 146 99.28 99.28 3.90e-97 . . . . 6875 1 62 no PDB 3BAU . "Crystal Structure Of K12vL26DD28A MUTANT OF HUMAN ACIDIC Fibroblast Growth Factor" . . . . . 100.00 146 97.84 97.84 1.12e-94 . . . . 6875 1 63 no PDB 3BAV . "Crystal Structure Of L26aD28N MUTANT OF HUMAN ACIDIC Fibroblast Growth Factor" . . . . . 100.00 146 98.56 99.28 1.80e-96 . . . . 6875 1 64 no PDB 3BB2 . "Crystal Structure Of L26dD28N MUTANT OF HUMAN ACIDIC Fibroblast Growth Factor" . . . . . 100.00 146 98.56 99.28 5.93e-96 . . . . 6875 1 65 no PDB 3CQA . "Crystal Structure Of Human Fibroblast Growth Factor-1 With Mutations Glu81ala And Lys101ala" . . . . . 100.00 144 98.56 98.56 2.42e-96 . . . . 6875 1 66 no PDB 3CRG . "Crystal Structure Of Human Fibroblast Growth Factor-1 With Mutations Glu81ala, Glu82asn And Lys101ala" . . . . . 100.00 146 97.84 97.84 1.67e-95 . . . . 6875 1 67 no PDB 3CRH . "Crystal Structure Of Human Fibroblast Growth Factor-1 With Mutations Glu81ser And Lys101ala" . . . . . 100.00 146 98.56 98.56 2.12e-96 . . . . 6875 1 68 no PDB 3CRI . "Crystal Structure Of Human Fibroblast Growth Factor-1 With Mutations Glu81ser, Glu82asn And Lys101ala" . . . . . 100.00 146 97.84 97.84 1.21e-95 . . . . 6875 1 69 no PDB 3CU1 . "Crystal Structure Of 2:2:2 Fgfr2d2:fgf1:sos Complex" . . . . . 94.24 131 100.00 100.00 9.51e-92 . . . . 6875 1 70 no PDB 3FGM . "Crystal Structure Of L44fC83TC117VF132W MUTANT OF HUMAN Acidic Fibroblast Growth Factor" . . . . . 100.00 146 97.12 97.84 3.02e-94 . . . . 6875 1 71 no PDB 3FJ8 . "Crystal Structure Of C117i Mutant Of Human Acidic Fibroblast Growth Factor" . . . . . 100.00 146 99.28 99.28 1.88e-96 . . . . 6875 1 72 no PDB 3FJ9 . "Crystal Structure Of F85w Mutant Of Human Acidic Fibroblast Growth Factor" . . . . . 100.00 146 99.28 100.00 6.60e-97 . . . . 6875 1 73 no PDB 3FJA . "Crystal Structure Of F132w Mutant Of Human Acidic Fibroblast Growth Factor" . . . . . 100.00 146 99.28 100.00 6.60e-97 . . . . 6875 1 74 no PDB 3FJB . "Crystal Structure Of V31i Mutant Of Human Acidic Fibroblast Growth Factor" . . . . . 100.00 146 99.28 100.00 1.51e-97 . . . . 6875 1 75 no PDB 3FJC . "Crystal Structure Of L44w Mutant Of Human Acidic Fibroblast Growth Factor" . . . . . 100.00 146 99.28 99.28 6.04e-97 . . . . 6875 1 76 no PDB 3FJD . "Crystal Structure Of L44fF132W MUTANT OF HUMAN ACIDIC Fibroblast Growth Factor" . . . . . 100.00 146 98.56 99.28 1.80e-96 . . . . 6875 1 77 no PDB 3FJE . "Crystal Structure Of C83s Mutant Of Human Acidic Fibroblast Growth Factor" . . . . . 100.00 146 99.28 99.28 1.31e-96 . . . . 6875 1 78 no PDB 3FJF . "Crystal Structure Of C83t Mutant Of Human Acidic Fibroblast Growth Factor" . . . . . 100.00 146 99.28 99.28 1.53e-96 . . . . 6875 1 79 no PDB 3FJH . "Crystal Structure Of C83a Mutant Of Human Acidic Fibroblast Growth Factor" . . . . . 100.00 146 99.28 99.28 1.06e-96 . . . . 6875 1 80 no PDB 3FJI . "Crystal Structure Of K12vC83IC117V MUTANT OF HUMAN ACIDIC Fibroblast Growth Factor" . . . . . 100.00 146 97.84 97.84 1.20e-94 . . . . 6875 1 81 no PDB 3FJJ . "Crystal Structure Of C83v Mutant Of Human Acidic Fibroblast Growth Factor" . . . . . 100.00 146 99.28 99.28 1.45e-96 . . . . 6875 1 82 no PDB 3FJK . "Crystal Structure Of A66c Mutant Of Human Acidic Fibroblast Growth Factor" . . . . . 100.00 146 99.28 99.28 7.28e-97 . . . . 6875 1 83 no PDB 3HAL . "Crystal Structure Of Rabbit Acidic Fibroblast Growth Factor" . . . . . 100.00 146 97.12 97.84 2.23e-94 . . . . 6875 1 84 no PDB 3HOM . "Crystal Structure Of Oxidized A66c Mutant Of Human Acidic Fibroblast Growth Factor" . . . . . 100.00 146 99.28 99.28 7.28e-97 . . . . 6875 1 85 no PDB 3JUT . "Acidic Fibroblast Growth Factor (Fgf-1) Complexed With Gentisic Acid" . . . . . 93.53 130 100.00 100.00 1.05e-90 . . . . 6875 1 86 no PDB 3K1X . "Acidic Fibroblast Growth Factor (Fgf-1) Complexed With Dobes" . . . . . 93.53 130 100.00 100.00 1.05e-90 . . . . 6875 1 87 no PDB 3OJ2 . "Crystal Structure Of Fgf1 Complexed With The Ectodomain Of Fgfr2b Harboring The A172f Pfeiffer Syndrome Mutation" . . . . . 100.00 155 100.00 100.00 1.95e-98 . . . . 6875 1 88 no PDB 3OJM . "Crystal Structure Of Fgf1 Complexed With The Ectodomain Of Fgfr2b Harboring P253r Apert Mutation" . . . . . 100.00 155 100.00 100.00 1.95e-98 . . . . 6875 1 89 no PDB 3OJV . "Crystal Structure Of Fgf1 Complexed With The Ectodomain Of Fgfr1c Exhibiting An Ordered Ligand Specificity-Determining Betac'-B" . . . . . 97.12 136 100.00 100.00 8.12e-95 . . . . 6875 1 90 no PDB 3UD7 . "Crystal Structure Analysis Of Fgf1-disaccharide(ni21) Complexes" . . . . . 100.00 141 100.00 100.00 6.01e-98 . . . . 6875 1 91 no PDB 3UD8 . "Crystal Structure Analysis Of Fgf1-disaccharide(ni22) Complex" . . . . . 100.00 141 100.00 100.00 6.01e-98 . . . . 6875 1 92 no PDB 3UD9 . "Crystal Structure Analysis Of Fgf1-disaccharide(ni23) Complex" . . . . . 100.00 141 100.00 100.00 6.01e-98 . . . . 6875 1 93 no PDB 3UDA . "Crystal Structure Analysis Of Fgf1-disaccharide(ni24) Complex" . . . . . 100.00 141 100.00 100.00 6.01e-98 . . . . 6875 1 94 no PDB 4J23 . "Low Resolution Crystal Structure Of The Fgfr2d2d3/fgf1/sr128545 Complex" . . . . . 97.12 138 100.00 100.00 1.40e-94 . . . . 6875 1 95 no DBJ BAF82451 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 154 99.28 99.28 8.18e-96 . . . . 6875 1 96 no DBJ BAG35227 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 155 100.00 100.00 1.95e-98 . . . . 6875 1 97 no DBJ BAI46827 . "fibroblast growth factor 1 [synthetic construct]" . . . . . 100.00 155 100.00 100.00 1.95e-98 . . . . 6875 1 98 no EMBL CAA36206 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 155 100.00 100.00 1.95e-98 . . . . 6875 1 99 no EMBL CAA42869 . "acidic fibroblast growth factor [Sus scrofa]" . . . . . 97.84 152 97.79 98.53 4.50e-94 . . . . 6875 1 100 no EMBL CAA46661 . "acidic fibroblast growth factor [Homo sapiens]" . . . . . 100.00 155 100.00 100.00 1.95e-98 . . . . 6875 1 101 no EMBL CAI29610 . "hypothetical protein [Pongo abelii]" . . . . . 100.00 214 100.00 100.00 1.14e-97 . . . . 6875 1 102 no EMBL CCE35537 . "sp1 fibroblast growth factor 1 fusion protein [synthetic construct]" . . . . . 100.00 172 100.00 100.00 6.23e-98 . . . . 6875 1 103 no GB AAA52446 . "acidic fibroblast growth factor [Homo sapiens]" . . . . . 100.00 155 100.00 100.00 1.95e-98 . . . . 6875 1 104 no GB AAA52638 . "heparin-binding growth factor 1, partial [Homo sapiens]" . . . . . 100.00 155 100.00 100.00 1.95e-98 . . . . 6875 1 105 no GB AAA79245 . "beta-endothelial cell growth factor [Homo sapiens]" . . . . . 100.00 155 100.00 100.00 1.95e-98 . . . . 6875 1 106 no GB AAB29057 . "acidic fibroblast growth factor, partial [Homo sapiens]" . . . . . 99.28 154 100.00 100.00 1.44e-97 . . . . 6875 1 107 no GB AAH32697 . "FGF1 protein [Homo sapiens]" . . . . . 100.00 155 100.00 100.00 1.95e-98 . . . . 6875 1 108 no PRF 1605206A . "acidic fibroblast growth factor" . . . . . 100.00 156 100.00 100.00 1.73e-98 . . . . 6875 1 109 no REF NP_000791 . "fibroblast growth factor 1 isoform 1 precursor [Homo sapiens]" . . . . . 100.00 155 100.00 100.00 1.95e-98 . . . . 6875 1 110 no REF NP_001127073 . "fibroblast growth factor 1 [Pongo abelii]" . . . . . 100.00 214 100.00 100.00 1.14e-97 . . . . 6875 1 111 no REF NP_001138364 . "fibroblast growth factor 1 isoform 1 precursor [Homo sapiens]" . . . . . 100.00 155 100.00 100.00 1.95e-98 . . . . 6875 1 112 no REF NP_001138406 . "fibroblast growth factor 1 isoform 1 precursor [Homo sapiens]" . . . . . 100.00 155 100.00 100.00 1.95e-98 . . . . 6875 1 113 no REF NP_001138407 . "fibroblast growth factor 1 isoform 1 precursor [Homo sapiens]" . . . . . 100.00 155 100.00 100.00 1.95e-98 . . . . 6875 1 114 no SP P05230 . "RecName: Full=Fibroblast growth factor 1; Short=FGF-1; AltName: Full=Acidic fibroblast growth factor; Short=aFGF; AltName: Full" . . . . . 100.00 155 100.00 100.00 1.95e-98 . . . . 6875 1 115 no SP P20002 . "RecName: Full=Fibroblast growth factor 1; Short=FGF-1; AltName: Full=Acidic fibroblast growth factor; Short=aFGF; AltName: Full" . . . . . 97.84 152 97.79 98.53 4.50e-94 . . . . 6875 1 116 no SP P34004 . "RecName: Full=Fibroblast growth factor 1; Short=FGF-1; AltName: Full=Acidic fibroblast growth factor; Short=aFGF; AltName: Full" . . . . . 100.00 155 97.84 97.84 2.38e-96 . . . . 6875 1 117 no SP Q5NVQ3 . "RecName: Full=Fibroblast growth factor 1; Short=FGF-1; AltName: Full=Acidic fibroblast growth factor; Short=aFGF; AltName: Full" . . . . . 100.00 155 100.00 100.00 1.95e-98 . . . . 6875 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'acidic fibroblast growth factor' common 6875 1 FGF-1 abbreviation 6875 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 16 ASN . 6875 1 2 17 LEU . 6875 1 3 18 PRO . 6875 1 4 19 PRO . 6875 1 5 20 GLY . 6875 1 6 21 ASN . 6875 1 7 22 TYR . 6875 1 8 23 LYS . 6875 1 9 24 LYS . 6875 1 10 25 PRO . 6875 1 11 26 LYS . 6875 1 12 27 LEU . 6875 1 13 28 LEU . 6875 1 14 29 TYR . 6875 1 15 30 CYS . 6875 1 16 31 SER . 6875 1 17 32 ASN . 6875 1 18 33 GLY . 6875 1 19 34 GLY . 6875 1 20 35 HIS . 6875 1 21 36 PHE . 6875 1 22 37 LEU . 6875 1 23 38 ARG . 6875 1 24 39 ILE . 6875 1 25 40 LEU . 6875 1 26 41 PRO . 6875 1 27 42 ASP . 6875 1 28 43 GLY . 6875 1 29 44 THR . 6875 1 30 45 VAL . 6875 1 31 46 ASP . 6875 1 32 47 GLY . 6875 1 33 48 THR . 6875 1 34 49 ARG . 6875 1 35 50 ASP . 6875 1 36 51 ARG . 6875 1 37 52 SER . 6875 1 38 53 ASP . 6875 1 39 54 GLN . 6875 1 40 55 HIS . 6875 1 41 56 ILE . 6875 1 42 57 GLN . 6875 1 43 58 LEU . 6875 1 44 59 GLN . 6875 1 45 60 LEU . 6875 1 46 61 SER . 6875 1 47 62 ALA . 6875 1 48 63 GLU . 6875 1 49 64 SER . 6875 1 50 65 VAL . 6875 1 51 66 GLY . 6875 1 52 67 GLU . 6875 1 53 68 VAL . 6875 1 54 69 TYR . 6875 1 55 70 ILE . 6875 1 56 71 LYS . 6875 1 57 72 SER . 6875 1 58 73 THR . 6875 1 59 74 GLU . 6875 1 60 75 THR . 6875 1 61 76 GLY . 6875 1 62 77 GLN . 6875 1 63 78 TYR . 6875 1 64 79 LEU . 6875 1 65 80 ALA . 6875 1 66 81 MET . 6875 1 67 82 ASP . 6875 1 68 83 THR . 6875 1 69 84 ASP . 6875 1 70 85 GLY . 6875 1 71 86 LEU . 6875 1 72 87 LEU . 6875 1 73 88 TYR . 6875 1 74 89 GLY . 6875 1 75 90 SER . 6875 1 76 91 GLN . 6875 1 77 92 THR . 6875 1 78 93 PRO . 6875 1 79 94 ASN . 6875 1 80 95 GLU . 6875 1 81 96 GLU . 6875 1 82 97 CYS . 6875 1 83 98 LEU . 6875 1 84 99 PHE . 6875 1 85 100 LEU . 6875 1 86 101 GLU . 6875 1 87 102 ARG . 6875 1 88 103 LEU . 6875 1 89 104 GLU . 6875 1 90 105 GLU . 6875 1 91 106 ASN . 6875 1 92 107 HIS . 6875 1 93 108 TYR . 6875 1 94 109 ASN . 6875 1 95 110 THR . 6875 1 96 111 TYR . 6875 1 97 112 ILE . 6875 1 98 113 SER . 6875 1 99 114 LYS . 6875 1 100 115 LYS . 6875 1 101 116 HIS . 6875 1 102 117 ALA . 6875 1 103 118 GLU . 6875 1 104 119 LYS . 6875 1 105 120 ASN . 6875 1 106 121 TRP . 6875 1 107 122 PHE . 6875 1 108 123 VAL . 6875 1 109 124 GLY . 6875 1 110 125 LEU . 6875 1 111 126 LYS . 6875 1 112 127 LYS . 6875 1 113 128 ASN . 6875 1 114 129 GLY . 6875 1 115 130 SER . 6875 1 116 131 CYS . 6875 1 117 132 LYS . 6875 1 118 133 ARG . 6875 1 119 134 GLY . 6875 1 120 135 PRO . 6875 1 121 136 ARG . 6875 1 122 137 THR . 6875 1 123 138 HIS . 6875 1 124 139 TYR . 6875 1 125 140 GLY . 6875 1 126 141 GLN . 6875 1 127 142 LYS . 6875 1 128 143 ALA . 6875 1 129 144 ILE . 6875 1 130 145 LEU . 6875 1 131 146 PHE . 6875 1 132 147 LEU . 6875 1 133 148 PRO . 6875 1 134 149 LEU . 6875 1 135 150 PRO . 6875 1 136 151 VAL . 6875 1 137 152 SER . 6875 1 138 153 SER . 6875 1 139 154 ASP . 6875 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ASN 1 1 6875 1 . LEU 2 2 6875 1 . PRO 3 3 6875 1 . PRO 4 4 6875 1 . GLY 5 5 6875 1 . ASN 6 6 6875 1 . TYR 7 7 6875 1 . LYS 8 8 6875 1 . LYS 9 9 6875 1 . PRO 10 10 6875 1 . LYS 11 11 6875 1 . LEU 12 12 6875 1 . LEU 13 13 6875 1 . TYR 14 14 6875 1 . CYS 15 15 6875 1 . SER 16 16 6875 1 . ASN 17 17 6875 1 . GLY 18 18 6875 1 . GLY 19 19 6875 1 . HIS 20 20 6875 1 . PHE 21 21 6875 1 . LEU 22 22 6875 1 . ARG 23 23 6875 1 . ILE 24 24 6875 1 . LEU 25 25 6875 1 . PRO 26 26 6875 1 . ASP 27 27 6875 1 . GLY 28 28 6875 1 . THR 29 29 6875 1 . VAL 30 30 6875 1 . ASP 31 31 6875 1 . GLY 32 32 6875 1 . THR 33 33 6875 1 . ARG 34 34 6875 1 . ASP 35 35 6875 1 . ARG 36 36 6875 1 . SER 37 37 6875 1 . ASP 38 38 6875 1 . GLN 39 39 6875 1 . HIS 40 40 6875 1 . ILE 41 41 6875 1 . GLN 42 42 6875 1 . LEU 43 43 6875 1 . GLN 44 44 6875 1 . LEU 45 45 6875 1 . SER 46 46 6875 1 . ALA 47 47 6875 1 . GLU 48 48 6875 1 . SER 49 49 6875 1 . VAL 50 50 6875 1 . GLY 51 51 6875 1 . GLU 52 52 6875 1 . VAL 53 53 6875 1 . TYR 54 54 6875 1 . ILE 55 55 6875 1 . LYS 56 56 6875 1 . SER 57 57 6875 1 . THR 58 58 6875 1 . GLU 59 59 6875 1 . THR 60 60 6875 1 . GLY 61 61 6875 1 . GLN 62 62 6875 1 . TYR 63 63 6875 1 . LEU 64 64 6875 1 . ALA 65 65 6875 1 . MET 66 66 6875 1 . ASP 67 67 6875 1 . THR 68 68 6875 1 . ASP 69 69 6875 1 . GLY 70 70 6875 1 . LEU 71 71 6875 1 . LEU 72 72 6875 1 . TYR 73 73 6875 1 . GLY 74 74 6875 1 . SER 75 75 6875 1 . GLN 76 76 6875 1 . THR 77 77 6875 1 . PRO 78 78 6875 1 . ASN 79 79 6875 1 . GLU 80 80 6875 1 . GLU 81 81 6875 1 . CYS 82 82 6875 1 . LEU 83 83 6875 1 . PHE 84 84 6875 1 . LEU 85 85 6875 1 . GLU 86 86 6875 1 . ARG 87 87 6875 1 . LEU 88 88 6875 1 . GLU 89 89 6875 1 . GLU 90 90 6875 1 . ASN 91 91 6875 1 . HIS 92 92 6875 1 . TYR 93 93 6875 1 . ASN 94 94 6875 1 . THR 95 95 6875 1 . TYR 96 96 6875 1 . ILE 97 97 6875 1 . SER 98 98 6875 1 . LYS 99 99 6875 1 . LYS 100 100 6875 1 . HIS 101 101 6875 1 . ALA 102 102 6875 1 . GLU 103 103 6875 1 . LYS 104 104 6875 1 . ASN 105 105 6875 1 . TRP 106 106 6875 1 . PHE 107 107 6875 1 . VAL 108 108 6875 1 . GLY 109 109 6875 1 . LEU 110 110 6875 1 . LYS 111 111 6875 1 . LYS 112 112 6875 1 . ASN 113 113 6875 1 . GLY 114 114 6875 1 . SER 115 115 6875 1 . CYS 116 116 6875 1 . LYS 117 117 6875 1 . ARG 118 118 6875 1 . GLY 119 119 6875 1 . PRO 120 120 6875 1 . ARG 121 121 6875 1 . THR 122 122 6875 1 . HIS 123 123 6875 1 . TYR 124 124 6875 1 . GLY 125 125 6875 1 . GLN 126 126 6875 1 . LYS 127 127 6875 1 . ALA 128 128 6875 1 . ILE 129 129 6875 1 . LEU 130 130 6875 1 . PHE 131 131 6875 1 . LEU 132 132 6875 1 . PRO 133 133 6875 1 . LEU 134 134 6875 1 . PRO 135 135 6875 1 . VAL 136 136 6875 1 . SER 137 137 6875 1 . SER 138 138 6875 1 . ASP 139 139 6875 1 stop_ save_ save_HLHS _Entity.Sf_category entity _Entity.Sf_framecode HLHS _Entity.Entry_ID 6875 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HLHS _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polysaccharide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code XXXXXXX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 7 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Synthetic heparin-like hexasaccharide in which the sulfate groups are exclusively oriented on a single side of the typical helical structure of glycosylaminoglycans. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'heparin like hexasaccharide' abbreviation 6875 2 'heparin like hexasaccharide' common 6875 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . IDS . 6875 2 2 . GNS . 6875 2 3 . IDR . 6875 2 4 . NGY . 6875 2 5 . IDS . 6875 2 6 . GNS . 6875 2 7 . IPA . 6875 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . IDS 1 1 6875 2 . GNS 2 2 6875 2 . IDR 3 3 6875 2 . NGY 4 4 6875 2 . IDS 5 5 6875 2 . GNS 6 6 6875 2 . IPA 7 7 6875 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6875 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $FGF-1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6875 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 6875 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $FGF-1 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21 DE3 . . . . . . . . . . . plasmid . . pRAT4 . . . . . . 6875 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_IDS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_IDS _Chem_comp.Entry_ID 6875 _Chem_comp.ID IDS _Chem_comp.Provenance PDB _Chem_comp.Name '2-O-sulfo-alpha-L-idopyranuronic acid' _Chem_comp.Type SACCHARIDE _Chem_comp.BMRB_code IDS _Chem_comp.PDB_code IDS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces 2SI _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code IDS _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 17 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3+,4+,6+/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 'O2-SULFO-GLUCURONIC ACID' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H10 O10 S' _Chem_comp.Formula_weight 274.203 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1HPN _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 6875 IDS [C@@H]1([C@@H]([C@@H](O[C@H]([C@@H]1OS(=O)(=O)O)O)C(=O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6875 IDS COJBCAMFZDFGFK-VCSGLWQLSA-N InChIKey InChI 1.03 6875 IDS InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3+,4+,6+/m0/s1 InChI InChI 1.03 6875 IDS O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 6875 IDS O[CH]1O[CH]([CH](O)[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O SMILES CACTVS 3.341 6875 IDS O=S(=O)(OC1C(O)C(O)C(OC1O)C(=O)O)O SMILES ACDLabs 10.04 6875 IDS stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '2-O-sulfo-alpha-L-idopyranuronic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 6875 IDS '(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxy-oxane-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6875 IDS stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _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_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . 3.852 . 7.326 . 3.531 . 0.903 -1.234 -0.163 1 . 6875 IDS C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 2.564 . 8.116 . 3.819 . 0.687 0.000 0.713 2 . 6875 IDS C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . 1.332 . 7.273 . 3.483 . 0.869 1.258 -0.140 3 . 6875 IDS C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 1.369 . 6.816 . 2.015 . -0.050 1.158 -1.362 4 . 6875 IDS C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 2.813 . 6.850 . 1.478 . 0.220 -0.163 -2.083 5 . 6875 IDS C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 3.017 . 6.047 . 0.198 . -0.656 -0.256 -3.305 6 . 6875 IDS O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 4.873 . 8.249 . 3.285 . 2.215 -1.193 -0.727 7 . 6875 IDS O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 2.529 . 8.427 . 5.198 . -0.634 -0.021 1.256 8 . 6875 IDS O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 0.162 . 8.032 . 3.697 . 2.228 1.358 -0.570 9 . 6875 IDS O4 O4 O4 O4 . O . . N 0 . . . 1 no yes . . . . 0.902 . 5.475 . 1.965 . -1.415 1.202 -0.940 10 . 6875 IDS O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 3.691 . 6.405 . 2.491 . -0.063 -1.256 -1.211 11 . 6875 IDS O61 O61 O61 O61 . O . . N 0 . . . 1 no no . . . . 2.181 . 6.060 . -0.676 . -1.444 -1.165 -3.415 12 . 6875 IDS O62 O62 O62 O62 . O . . N 0 . . . 1 no no . . . . 4.017 . 5.390 . 0.014 . -0.563 0.672 -4.270 13 . 6875 IDS S S S S . S . . N 0 . . . 1 no no . . . . 2.866 . 9.785 . 5.893 . -0.487 -0.148 2.766 14 . 6875 IDS O1S O1S O1S O1S . O . . N 0 . . . 1 no no . . . . 2.940 . 9.455 . 7.289 . -1.810 -0.237 3.276 15 . 6875 IDS O2S O2S O2S O2S . O . . N 0 . . . 1 no no . . . . 4.117 . 10.243 . 5.371 . 0.541 -1.106 2.974 16 . 6875 IDS O3S O3S O3S O3S . O . . N 0 . . . 1 no no . . . . 1.770 . 10.658 . 5.587 . 0.067 1.171 3.282 17 . 6875 IDS H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 4.125 . 6.715 . 4.421 . 0.798 -2.133 0.444 18 . 6875 IDS H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 2.525 . 9.063 . 3.227 . 1.415 0.002 1.525 19 . 6875 IDS H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 1.292 . 6.395 . 4.171 . 0.605 2.139 0.444 20 . 6875 IDS H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 0.760 . 7.469 . 1.342 . 0.149 1.990 -2.038 21 . 6875 IDS H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 3.118 . 7.887 . 1.197 . 1.267 -0.203 -2.385 22 . 6875 IDS HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no yes . . . . 5.668 . 7.761 . 3.107 . 2.311 -1.988 -1.269 23 . 6875 IDS HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 0.033 . 8.140 . 4.624 . 2.292 2.156 -1.113 24 . 6875 IDS HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no yes . . . . 0.924 . 5.192 . 1.058 . -1.956 1.129 -1.738 25 . 6875 IDS HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no no . . . . 4.144 . 4.889 . -0.783 . -1.126 0.613 -5.053 26 . 6875 IDS HOS3 HOS3 HOS3 3HOS . H . . N 0 . . . 0 no no . . . . 1.974 . 11.483 . 6.009 . 0.156 1.081 4.241 27 . 6875 IDS 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 6875 IDS 2 . SING C1 O1 no N 2 . 6875 IDS 3 . SING C1 O5 no N 3 . 6875 IDS 4 . SING C1 H1 no N 4 . 6875 IDS 5 . SING C2 C3 no N 5 . 6875 IDS 6 . SING C2 O2 no N 6 . 6875 IDS 7 . SING C2 H2 no N 7 . 6875 IDS 8 . SING C3 C4 no N 8 . 6875 IDS 9 . SING C3 O3 no N 9 . 6875 IDS 10 . SING C3 H3 no N 10 . 6875 IDS 11 . SING C4 C5 no N 11 . 6875 IDS 12 . SING C4 O4 no N 12 . 6875 IDS 13 . SING C4 H4 no N 13 . 6875 IDS 14 . SING C5 C6 no N 14 . 6875 IDS 15 . SING C5 O5 no N 15 . 6875 IDS 16 . SING C5 H5 no N 16 . 6875 IDS 17 . DOUB C6 O61 no N 17 . 6875 IDS 18 . SING C6 O62 no N 18 . 6875 IDS 19 . SING O1 HO1 no N 19 . 6875 IDS 20 . SING O2 S no N 20 . 6875 IDS 21 . SING O3 HO3 no N 21 . 6875 IDS 22 . SING O4 HO4 no N 22 . 6875 IDS 23 . SING O62 HO6 no N 23 . 6875 IDS 24 . DOUB S O1S no N 24 . 6875 IDS 25 . DOUB S O2S no N 25 . 6875 IDS 26 . SING S O3S no N 26 . 6875 IDS 27 . SING O3S HOS3 no N 27 . 6875 IDS stop_ save_ save_chem_comp_GNS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GNS _Chem_comp.Entry_ID 6875 _Chem_comp.ID GNS _Chem_comp.Provenance PDB _Chem_comp.Name N-SULFO-ALPHA-D-GLUCOSAMINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GNS _Chem_comp.PDB_code GNS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GNS _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 16 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/t2-,3-,4-,5-,6+/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H13 N O8 S' _Chem_comp.Formula_weight 259.234 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2ERM _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C1C(C(C(C(O1)O)NS(=O)(=O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.7.2 6875 GNS C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 6875 GNS InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/t2-,3-,4-,5-,6+/m1/s1 InChI InChI 1.03 6875 GNS OC[C@H]1O[C@H](O)[C@H](N[S](O)(=O)=O)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.370 6875 GNS OC[CH]1O[CH](O)[CH](N[S](O)(=O)=O)[CH](O)[CH]1O SMILES CACTVS 3.370 6875 GNS O=S(=O)(O)NC1C(O)C(O)C(OC1O)CO SMILES ACDLabs 12.01 6875 GNS PRDZVHCOEWJPOB-UKFBFLRUSA-N InChIKey InChI 1.03 6875 GNS stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 6875 GNS '[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]sulfamic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 6875 GNS stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _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_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . S 0 . . . 1 no no . . . . 12.598 . 10.941 . 9.531 . 0.378 1.216 0.224 1 . 6875 GNS C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 13.090 . 11.551 . 8.210 . -0.315 -0.119 -0.058 2 . 6875 GNS N N N N . N . . N 0 . . . 1 no no . . . . 12.063 . 11.555 . 7.139 . -1.599 -0.162 0.646 3 . 6875 GNS S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . 11.250 . 12.992 . 7.030 . -2.990 0.273 -0.140 4 . 6875 GNS O1S O1S O1S O1S . O . . N 0 . . . 1 no no . . . . 10.464 . 12.761 . 5.847 . -3.215 -0.742 -1.252 5 . 6875 GNS O2S O2S O2S O2S . O . . N 0 . . . 1 no no . . . . 10.452 . 13.027 . 8.227 . -4.050 0.093 0.789 6 . 6875 GNS O3S O3S O3S O3S . O . . N 0 . . . 1 no no . . . . 12.264 . 13.995 . 6.907 . -2.718 1.513 -0.778 7 . 6875 GNS C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . 14.321 . 10.778 . 7.728 . 0.577 -1.263 0.434 8 . 6875 GNS O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 14.728 . 11.357 . 6.500 . -0.028 -2.516 0.110 9 . 6875 GNS C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 15.424 . 10.852 . 8.805 . 1.943 -1.161 -0.251 10 . 6875 GNS C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 14.867 . 10.651 . 10.226 . 2.549 0.215 0.038 11 . 6875 GNS O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 13.606 . 11.252 . 10.484 . 1.655 1.233 -0.417 12 . 6875 GNS C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 15.892 . 11.131 . 11.256 . 3.887 0.347 -0.693 13 . 6875 GNS O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 16.046 . 12.532 . 11.173 . 4.508 1.582 -0.331 14 . 6875 GNS O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 16.391 . 9.782 . 8.706 . 2.808 -2.180 0.255 15 . 6875 GNS O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 12.406 . 9.539 . 9.396 . 0.550 1.376 1.633 16 . 6875 GNS H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 11.623 . 11.345 . 9.841 . -0.233 2.032 -0.163 17 . 6875 GNS H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 13.334 . 12.603 . 8.417 . -0.484 -0.223 -1.130 18 . 6875 GNS HN HN HN HN . H . . N 0 . . . 1 no no . . . . 12.519 . 11.385 . 6.265 . -1.635 -0.446 1.573 19 . 6875 GNS H1S H1S H1S H1S . H . . N 0 . . . 1 no no . . . . 9.549 . 12.674 . 6.086 . -4.010 -0.578 -1.779 20 . 6875 GNS H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 14.102 . 9.712 . 7.566 . 0.703 -1.188 1.515 21 . 6875 GNS HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 15.493 . 10.899 . 6.172 . 0.484 -3.285 0.393 22 . 6875 GNS H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 15.865 . 11.845 . 8.635 . 1.821 -1.286 -1.327 23 . 6875 GNS H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 14.687 . 9.569 . 10.311 . 2.709 0.324 1.111 24 . 6875 GNS H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 15.545 . 10.864 . 12.265 . 4.537 -0.482 -0.413 25 . 6875 GNS H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 16.860 . 10.648 . 11.057 . 3.717 0.327 -1.769 26 . 6875 GNS H6O H6O H6O H6O . H . . N 0 . . . 1 no no . . . . 16.684 . 12.820 . 11.816 . 5.362 1.733 -0.758 27 . 6875 GNS HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no yes . . . . 17.042 . 9.879 . 9.391 . 3.693 -2.174 -0.136 28 . 6875 GNS HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no yes . . . . 12.102 . 9.180 . 10.221 . 0.984 2.203 1.885 29 . 6875 GNS 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 6875 GNS 2 . SING C1 O5 no N 2 . 6875 GNS 3 . SING C1 O1 no N 3 . 6875 GNS 4 . SING C1 H1 no N 4 . 6875 GNS 5 . SING C2 N no N 5 . 6875 GNS 6 . SING C2 C3 no N 6 . 6875 GNS 7 . SING C2 H2 no N 7 . 6875 GNS 8 . SING N S1 no N 8 . 6875 GNS 9 . SING N HN no N 9 . 6875 GNS 10 . SING S1 O1S no N 10 . 6875 GNS 11 . DOUB S1 O2S no N 11 . 6875 GNS 12 . DOUB S1 O3S no N 12 . 6875 GNS 13 . SING O1S H1S no N 13 . 6875 GNS 14 . SING C3 O3 no N 14 . 6875 GNS 15 . SING C3 C4 no N 15 . 6875 GNS 16 . SING C3 H3 no N 16 . 6875 GNS 17 . SING O3 HO3 no N 17 . 6875 GNS 18 . SING C4 C5 no N 18 . 6875 GNS 19 . SING C4 O4 no N 19 . 6875 GNS 20 . SING C4 H4 no N 20 . 6875 GNS 21 . SING C5 O5 no N 21 . 6875 GNS 22 . SING C5 C6 no N 22 . 6875 GNS 23 . SING C5 H5 no N 23 . 6875 GNS 24 . SING C6 O6 no N 24 . 6875 GNS 25 . SING C6 H61 no N 25 . 6875 GNS 26 . SING C6 H62 no N 26 . 6875 GNS 27 . SING O6 H6O no N 27 . 6875 GNS 28 . SING O4 HO4 no N 28 . 6875 GNS 29 . SING O1 HO1 no N 29 . 6875 GNS stop_ save_ save_chem_comp_IDR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_IDR _Chem_comp.Entry_ID 6875 _Chem_comp.ID IDR _Chem_comp.Provenance PDB _Chem_comp.Name 'L-IDURONIC ACID' _Chem_comp.Type L-SACCHARIDE _Chem_comp.BMRB_code IDR _Chem_comp.PDB_code IDR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code IDR _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 13 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4+,6+/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H10 O7' _Chem_comp.Formula_weight 194.139 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1HM2 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID AEMOLEFTQBMNLQ-VCSGLWQLSA-N InChIKey InChI 1.03 6875 IDR C1(C(C(OC(C1O)O)C(=O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 6875 IDR [C@@H]1([C@@H]([C@@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6875 IDR InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4+,6+/m0/s1 InChI InChI 1.03 6875 IDR O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O SMILES_CANONICAL CACTVS 3.341 6875 IDR O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O SMILES CACTVS 3.341 6875 IDR O=C(O)C1OC(O)C(O)C(O)C1O SMILES ACDLabs 10.04 6875 IDR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6875 IDR 'alpha-L-idopyranuronic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 6875 IDR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _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_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . 28.213 . 27.720 . 47.496 . 1.030 -0.832 1.240 1 . 6875 IDR C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 27.839 . 27.042 . 48.823 . -0.227 -0.371 1.979 2 . 6875 IDR C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . 27.031 . 27.922 . 49.777 . -0.728 0.932 1.352 3 . 6875 IDR C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 26.024 . 28.918 . 49.133 . -0.902 0.715 -0.155 4 . 6875 IDR C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 26.670 . 29.628 . 47.962 . 0.406 0.172 -0.734 5 . 6875 IDR C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 25.690 . 30.611 . 47.344 . 0.254 -0.013 -2.222 6 . 6875 IDR O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 29.505 . 28.399 . 47.628 . 2.030 0.185 1.324 7 . 6875 IDR O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 26.977 . 25.929 . 48.324 . -1.241 -1.373 1.873 8 . 6875 IDR O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 27.965 . 28.631 . 50.704 . 0.222 1.975 1.579 9 . 6875 IDR O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 24.735 . 28.322 . 48.834 . -1.953 -0.224 -0.386 10 . 6875 IDR O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 27.095 . 28.601 . 46.966 . 0.719 -1.080 -0.129 11 . 6875 IDR O6A O6A O6A O6A . O . . N 0 . . . 1 no no . . . . 26.075 . 31.112 . 46.265 . 0.400 -1.108 -2.712 12 . 6875 IDR O6B O6B O6B O6B . O . . N 0 . . . 1 no yes . . . . 24.644 . 30.794 . 48.017 . -0.042 1.037 -3.003 13 . 6875 IDR H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 28.340 . 26.938 . 46.710 . 1.404 -1.747 1.698 14 . 6875 IDR H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 28.736 . 26.759 . 49.420 . 0.009 -0.202 3.030 15 . 6875 IDR H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 26.366 . 27.214 . 50.325 . -1.685 1.208 1.794 16 . 6875 IDR H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 25.775 . 29.697 . 49.890 . -1.148 1.662 -0.634 17 . 6875 IDR H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 27.560 . 30.205 . 48.302 . 1.210 0.881 -0.538 18 . 6875 IDR HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . 29.736 . 28.818 . 46.807 . 2.804 -0.144 0.848 19 . 6875 IDR HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 26.745 . 25.509 . 49.144 . -0.885 -2.175 2.279 20 . 6875 IDR HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 27.462 . 29.177 . 51.296 . 0.300 2.077 2.538 21 . 6875 IDR HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . 24.120 . 28.930 . 48.440 . -2.023 -0.335 -1.344 22 . 6875 IDR HOB HOB HOB HOB . H . . N 0 . . . 1 no no . . . . 24.031 . 31.408 . 47.630 . -0.140 0.917 -3.958 23 . 6875 IDR 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 6875 IDR 2 . SING C1 O1 no N 2 . 6875 IDR 3 . SING C1 O5 no N 3 . 6875 IDR 4 . SING C1 H1 no N 4 . 6875 IDR 5 . SING C2 C3 no N 5 . 6875 IDR 6 . SING C2 O2 no N 6 . 6875 IDR 7 . SING C2 H2 no N 7 . 6875 IDR 8 . SING C3 C4 no N 8 . 6875 IDR 9 . SING C3 O3 no N 9 . 6875 IDR 10 . SING C3 H3 no N 10 . 6875 IDR 11 . SING C4 C5 no N 11 . 6875 IDR 12 . SING C4 O4 no N 12 . 6875 IDR 13 . SING C4 H4 no N 13 . 6875 IDR 14 . SING C5 C6 no N 14 . 6875 IDR 15 . SING C5 O5 no N 15 . 6875 IDR 16 . SING C5 H5 no N 16 . 6875 IDR 17 . DOUB C6 O6A no N 17 . 6875 IDR 18 . SING C6 O6B no N 18 . 6875 IDR 19 . SING O1 HO1 no N 19 . 6875 IDR 20 . SING O2 HO2 no N 20 . 6875 IDR 21 . SING O3 HO3 no N 21 . 6875 IDR 22 . SING O4 HO4 no N 22 . 6875 IDR 23 . SING O6B HOB no N 23 . 6875 IDR stop_ save_ save_chem_comp_NGY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NGY _Chem_comp.Entry_ID 6875 _Chem_comp.ID NGY _Chem_comp.Provenance PDB _Chem_comp.Name 2-(acetylamino)-2-deoxy-6-O-sulfo-alpha-D-glucopyranose _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code NGY _Chem_comp.PDB_code NGY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NGY _Chem_comp.Number_atoms_all 34 _Chem_comp.Number_atoms_nh 19 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6-,7-,8+/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 'Sulfated glycosaminoglycan' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H15 N O9 S' _Chem_comp.Formula_weight 301.271 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2ERM _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 6875 NGY CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)COS(=O)(=O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6875 NGY CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 6875 NGY CC(=O)N[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O)[CH]1O SMILES CACTVS 3.341 6875 NGY InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6-,7-,8+/m1/s1 InChI InChI 1.03 6875 NGY O=S(=O)(O)OCC1OC(O)C(NC(=O)C)C(O)C1O SMILES ACDLabs 10.04 6875 NGY WJFVEEAIYIOATH-PVFLNQBWSA-N InChIKey InChI 1.03 6875 NGY stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2-(acetylamino)-2-deoxy-6-O-sulfo-alpha-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 6875 NGY '[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxy-oxan-2-yl]methyl hydrogen sulfate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6875 NGY stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _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_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 17.864 . 7.595 . 4.385 . -1.536 1.007 1.749 1 . 6875 NGY C1 C1 C1 C1 . C . . S 0 . . . 1 no no . . . . 18.729 . 6.587 . 3.904 . -1.501 1.030 0.321 2 . 6875 NGY C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 19.355 . 7.006 . 2.565 . -2.412 -0.070 -0.230 3 . 6875 NGY C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . 18.458 . 6.712 . 1.353 . -1.887 -1.434 0.226 4 . 6875 NGY C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 17.828 . 5.315 . 1.470 . -0.436 -1.593 -0.241 5 . 6875 NGY C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 17.057 . 5.296 . 2.802 . 0.399 -0.434 0.310 6 . 6875 NGY C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 16.211 . 4.057 . 3.083 . 1.836 -0.552 -0.201 7 . 6875 NGY O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 19.242 . 6.769 . 0.173 . -2.688 -2.470 -0.344 8 . 6875 NGY O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 17.121 . 5.026 . 0.240 . 0.088 -2.831 0.241 9 . 6875 NGY O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 18.051 . 5.349 . 3.812 . -0.162 0.806 -0.126 10 . 6875 NGY O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 14.977 . 4.192 . 2.429 . 2.642 0.460 0.405 11 . 6875 NGY N N N N . N . . N 0 . . . 1 no no . . . . 19.675 . 8.429 . 2.628 . -3.774 0.124 0.274 12 . 6875 NGY C C C C . C . . N 0 . . . 1 no no . . . . 20.642 . 9.033 . 1.930 . -4.616 0.962 -0.363 13 . 6875 NGY O O O O . O . . N 0 . . . 1 no no . . . . 21.334 . 8.439 . 1.107 . -4.247 1.554 -1.354 14 . 6875 NGY CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . 20.848 . 10.523 . 2.186 . -6.016 1.161 0.156 15 . 6875 NGY S S S S . S . . N 0 . . . 1 no no . . . . 13.707 . 3.408 . 2.962 . 4.099 0.436 -0.034 16 . 6875 NGY O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 12.721 . 3.688 . 1.962 . 4.785 1.359 0.801 17 . 6875 NGY O8 O8 O8 O8 . O . . N 0 . . . 1 no no . . . . 14.138 . 2.038 . 3.045 . 4.463 -0.933 -0.143 18 . 6875 NGY O9 O9 O9 O9 . O . . N 0 . . . 1 no no . . . . 13.438 . 4.041 . 4.227 . 4.154 1.009 -1.443 19 . 6875 NGY H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 19.552 . 6.453 . 4.621 . -1.845 2.000 -0.036 20 . 6875 NGY H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 20.264 . 6.405 . 2.417 . -2.417 -0.027 -1.320 21 . 6875 NGY H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 17.654 . 7.461 . 1.317 . -1.928 -1.496 1.314 22 . 6875 NGY H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 18.530 . 4.471 . 1.543 . -0.401 -1.581 -1.331 23 . 6875 NGY H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 16.345 . 6.134 . 2.768 . 0.396 -0.471 1.400 24 . 6875 NGY H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 16.731 . 3.162 . 2.712 . 2.233 -1.535 0.055 25 . 6875 NGY H6A H6A H6A H6A . H . . N 0 . . . 1 no no . . . . 16.049 . 3.954 . 4.166 . 1.848 -0.426 -1.284 26 . 6875 NGY HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 18.671 . 6.782 . -0.586 . -2.411 -3.363 -0.097 27 . 6875 NGY HN HN HN HN . H . . N 0 . . . 1 no no . . . . 19.127 . 8.997 . 3.242 . -4.069 -0.350 1.067 28 . 6875 NGY HH3 HH3 HH3 HH3 . H . . N 0 . . . 1 no no . . . . 20.898 . 10.706 . 3.270 . -6.164 0.550 1.047 29 . 6875 NGY HH3A HH3A HH3A HH3A . H . . N 0 . . . 0 no no . . . . 21.787 . 10.849 . 1.716 . -6.165 2.211 0.407 30 . 6875 NGY HH3B HH3B HH3B HH3B . H . . N 0 . . . 0 no no . . . . 20.007 . 11.088 . 1.757 . -6.734 0.866 -0.610 31 . 6875 NGY H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 16.190 . 4.963 . 0.417 . 1.005 -2.998 -0.018 32 . 6875 NGY H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 13.379 . 3.380 . 4.906 . 5.044 1.040 -1.821 33 . 6875 NGY H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 17.670 . 7.436 . 5.301 . -0.981 1.679 2.167 34 . 6875 NGY 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O1 C1 no N 1 . 6875 NGY 2 . SING C1 C2 no N 2 . 6875 NGY 3 . SING C1 O5 no N 3 . 6875 NGY 4 . SING C1 H1 no N 4 . 6875 NGY 5 . SING C2 C3 no N 5 . 6875 NGY 6 . SING C2 N no N 6 . 6875 NGY 7 . SING C2 H2 no N 7 . 6875 NGY 8 . SING C3 C4 no N 8 . 6875 NGY 9 . SING C3 O3 no N 9 . 6875 NGY 10 . SING C3 H3 no N 10 . 6875 NGY 11 . SING C4 C5 no N 11 . 6875 NGY 12 . SING C4 O4 no N 12 . 6875 NGY 13 . SING C4 H4 no N 13 . 6875 NGY 14 . SING C5 C6 no N 14 . 6875 NGY 15 . SING C5 O5 no N 15 . 6875 NGY 16 . SING C5 H5 no N 16 . 6875 NGY 17 . SING C6 O6 no N 17 . 6875 NGY 18 . SING C6 H6 no N 18 . 6875 NGY 19 . SING C6 H6A no N 19 . 6875 NGY 20 . SING O3 HO3 no N 20 . 6875 NGY 21 . SING O4 H13 no N 21 . 6875 NGY 22 . SING O6 S no N 22 . 6875 NGY 23 . SING N C no N 23 . 6875 NGY 24 . SING N HN no N 24 . 6875 NGY 25 . DOUB C O no N 25 . 6875 NGY 26 . SING C CH3 no N 26 . 6875 NGY 27 . SING CH3 HH3 no N 27 . 6875 NGY 28 . SING CH3 HH3A no N 28 . 6875 NGY 29 . SING CH3 HH3B no N 29 . 6875 NGY 30 . DOUB S O7 no N 30 . 6875 NGY 31 . DOUB S O8 no N 31 . 6875 NGY 32 . SING S O9 no N 32 . 6875 NGY 33 . SING O9 H14 no N 33 . 6875 NGY 34 . SING O1 H15 no N 34 . 6875 NGY stop_ save_ save_chem_comp_IPA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_IPA _Chem_comp.Entry_ID 6875 _Chem_comp.ID IPA _Chem_comp.Provenance PDB _Chem_comp.Name 'ISOPROPYL ALCOHOL' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code IPA _Chem_comp.PDB_code IPA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces IOH _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code IPA _Chem_comp.Number_atoms_all 12 _Chem_comp.Number_atoms_nh 4 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 2-PROPANOL _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 O' _Chem_comp.Formula_weight 60.095 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1DY5 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)O SMILES CACTVS 3.352 6875 IPA CC(C)O SMILES 'OpenEye OEToolkits' 1.7.0 6875 IPA CC(C)O SMILES_CANONICAL CACTVS 3.352 6875 IPA CC(C)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 6875 IPA InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3 InChI InChI 1.03 6875 IPA KFZMGEQAYNKOFK-UHFFFAOYSA-N InChIKey InChI 1.03 6875 IPA OC(C)C SMILES ACDLabs 11.02 6875 IPA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID propan-2-ol 'SYSTEMATIC NAME' ACDLabs 11.02 6875 IPA propan-2-ol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 6875 IPA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _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_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 62.175 . -8.494 . 35.096 . -0.622 1.298 0.111 1 . 6875 IPA C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 61.426 . -7.737 . 33.937 . 0.010 -0.007 -0.379 2 . 6875 IPA C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 60.030 . -7.315 . 34.415 . 1.459 -0.085 0.105 3 . 6875 IPA O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 61.552 . -8.822 . 33.066 . -0.726 -1.116 0.138 4 . 6875 IPA H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 63.175 . -8.796 . 34.751 . -0.060 2.145 -0.284 5 . 6875 IPA H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 62.273 . -7.828 . 35.966 . -1.654 1.354 -0.234 6 . 6875 IPA H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 61.601 . -9.388 . 35.381 . -0.601 1.325 1.200 7 . 6875 IPA H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 61.762 . -6.775 . 33.522 . -0.011 -0.033 -1.469 8 . 6875 IPA H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . 59.508 . -6.786 . 33.604 . 1.480 -0.058 1.195 9 . 6875 IPA H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . 59.455 . -8.208 . 34.700 . 1.909 -1.014 -0.244 10 . 6875 IPA H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . 60.126 . -6.648 . 35.285 . 2.021 0.762 -0.289 11 . 6875 IPA HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 61.151 . -8.608 . 32.232 . -1.655 -1.131 -0.129 12 . 6875 IPA 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 6875 IPA 2 . SING C1 H11 no N 2 . 6875 IPA 3 . SING C1 H12 no N 3 . 6875 IPA 4 . SING C1 H13 no N 4 . 6875 IPA 5 . SING C2 C3 no N 5 . 6875 IPA 6 . SING C2 O2 no N 6 . 6875 IPA 7 . SING C2 H2 no N 7 . 6875 IPA 8 . SING C3 H31 no N 8 . 6875 IPA 9 . SING C3 H32 no N 9 . 6875 IPA 10 . SING C3 H33 no N 10 . 6875 IPA 11 . SING O2 HO2 no N 11 . 6875 IPA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample-1 _Sample.Sf_category sample _Sample.Sf_framecode sample-1 _Sample.Entry_ID 6875 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '90% H2O, 10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'acidic fibroblast growth factor' '[U-95% 15N]' . . 1 $FGF-1 . . 1 . . mM . . . . 6875 1 2 'heparin like hexasaccharide' . . . 2 $HLHS . . 1 . . mM . . . . 6875 1 3 'sodium phosphate' . . . . . . . 10 . . mM . . . . 6875 1 4 'sodium chloride' . . . . . . . 150 . . mM . . . . 6875 1 5 3-trimethylsilylpropionate . . . . . . . 1 . . mM . . . . 6875 1 stop_ save_ save_sample-2 _Sample.Sf_category sample _Sample.Sf_framecode sample-2 _Sample.Entry_ID 6875 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'acidic fibroblast growth factor' '[U-95% 13C; U-95% 15N]' . . 1 $FGF-1 . . 1 . . mM . . . . 6875 2 2 'heparin like hexasaccharide' . . . 2 $HLHS . . 1 . . mM . . . . 6875 2 3 'sodium phosphate' . . . . . . . 10 . . mM . . . . 6875 2 4 'sodium chloride' . . . . . . . 150 . . mM . . . . 6875 2 5 3-trimethylsilylpropionate . . . . . . . 1 . . mM . . . . 6875 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions-1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions-1 _Sample_condition_list.Entry_ID 6875 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.17 0.02 M 6875 1 pH 6.0 0.2 pH 6875 1 temperature 298 0.2 K 6875 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6875 _Software.ID 1 _Software.Name XWINNMR _Software.Version 3.2 _Software.Details ; The software performs acquisition in Bruker spectrometers and it can also be used for processing NMR experiments adquired in Bruker or Varian spectrometers. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data collection' 6875 1 processing 6875 1 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 6875 _Software.ID 2 _Software.Name VNMR _Software.Version 1.1d _Software.Details 'The software performs acquisition and processing in Varian spectrometers.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data collection and processing' 6875 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 6875 _Software.ID 3 _Software.Name XEASY _Software.Version 1.3.13 _Software.Details ; This program helps visualization and assignment of 2D and 3D NMR spectra. Bartels C., Xia T., Billeter M., Guntert P. and Wuthrich K. (1995) J. Biol. NMR 6, 1-10. The program XEASY for computer-supported NMR spectral analysis of biological macromolecules. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' 6875 3 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 6875 _Software.ID 4 _Software.Name DYANA _Software.Version 1.5 _Software.Details ; This program yields a collection of protein structures that fit the 1H-1H distance constraints experimentally obtained. Guntert P., Mumenthaler C. and Wuthrich K. (1997) J. Mol. Biol. 273, 283-298. Torsion angle dynamics for NMR structure calculation with the new program DYANA. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Structure calculation' 6875 4 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 6875 _Software.ID 5 _Software.Name AMBER _Software.Version 5.0 _Software.Details ; The programs used from this package perform molecular dynamics calculations on protein structures and complexes between proteins and other biomolecules. They also convert dyana-format pdb files into amber-format pdb files. Pearlman D. A., Case D. A., Caldwell J. W., Cheatham T. E., DeBolt S., Ross W. S., Ferguson D., Seibel G. L., and Kollman P. A. (1995) Comp. Phys. Commun. 91, 1-41. AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Structure refinement' 6875 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 6875 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6875 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6875 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 800 . . . 6875 1 2 NMR_spectrometer_2 Varian Inova . 750 . . . 6875 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 6875 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 NOESY . . . . . . . . . . . . . . . . 1 $conditions-1 . . . . . . . . . . . . . . . . . . . . . 6875 1 2 '1H-15N HSQC' . . . . . . . . . . . . . . . . 1 $conditions-1 . . . . . . . . . . . . . . . . . . . . . 6875 1 3 '1H-15N NOESY-HSQC' . . . . . . . . . . . . . . . . 1 $conditions-1 . . . . . . . . . . . . . . . . . . . . . 6875 1 4 '1H-15N TOCSY-HSQC' . . . . . . . . . . . . . . . . 1 $conditions-1 . . . . . . . . . . . . . . . . . . . . . 6875 1 5 HNCO . . . . . . . . . . . . . . . . 1 $conditions-1 . . . . . . . . . . . . . . . . . . . . . 6875 1 6 HNCA . . . . . . . . . . . . . . . . 1 $conditions-1 . . . . . . . . . . . . . . . . . . . . . 6875 1 7 HN(CO)CA . . . . . . . . . . . . . . . . 1 $conditions-1 . . . . . . . . . . . . . . . . . . . . . 6875 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6875 _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.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _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.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl protons' . . . . ppm 0.00 internal indirect 0.25144954 internal . . . . . . . . 6875 1 H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.0 internal . . . . . . . . 6875 1 H 2 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.153506088 . . . . . . . . . 6875 1 N 15 TSP 'methyl protons' . . . . ppm 0.00 internal indirect 0.1013291 internal . . . . . . . . 6875 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 6875 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions-1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample-1 . 6875 1 . . 2 $sample-2 . 6875 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 7 7 TYR H H 1 8.29 0.01 . 1 . . . . . . . . 6875 1 2 . 1 1 7 7 TYR N N 15 120.30 0.01 . 1 . . . . . . . . 6875 1 3 . 1 1 7 7 TYR CA C 13 55.35 0.01 . 1 . . . . . . . . 6875 1 4 . 1 1 7 7 TYR HA H 1 4.70 0.01 . 1 . . . . . . . . 6875 1 5 . 1 1 7 7 TYR C C 13 174.19 0.01 . 1 . . . . . . . . 6875 1 6 . 1 1 7 7 TYR HB2 H 1 3.37 0.01 . 2 . . . . . . . . 6875 1 7 . 1 1 7 7 TYR HB3 H 1 2.92 0.01 . 2 . . . . . . . . 6875 1 8 . 1 1 7 7 TYR HD1 H 1 7.10 0.01 . 1 . . . . . . . . 6875 1 9 . 1 1 7 7 TYR HD2 H 1 7.10 0.01 . 1 . . . . . . . . 6875 1 10 . 1 1 7 7 TYR HE1 H 1 6.89 0.01 . 1 . . . . . . . . 6875 1 11 . 1 1 7 7 TYR HE2 H 1 6.89 0.01 . 1 . . . . . . . . 6875 1 12 . 1 1 8 8 LYS H H 1 8.03 0.01 . 1 . . . . . . . . 6875 1 13 . 1 1 8 8 LYS N N 15 119.76 0.01 . 1 . . . . . . . . 6875 1 14 . 1 1 8 8 LYS CA C 13 51.68 0.01 . 1 . . . . . . . . 6875 1 15 . 1 1 8 8 LYS HA H 1 4.25 0.01 . 1 . . . . . . . . 6875 1 16 . 1 1 8 8 LYS C C 13 174.19 0.01 . 1 . . . . . . . . 6875 1 17 . 1 1 8 8 LYS HB2 H 1 2.05 0.01 . 2 . . . . . . . . 6875 1 18 . 1 1 9 9 LYS H H 1 8.06 0.01 . 1 . . . . . . . . 6875 1 19 . 1 1 9 9 LYS N N 15 119.76 0.01 . 1 . . . . . . . . 6875 1 20 . 1 1 9 9 LYS CA C 13 51.68 0.01 . 1 . . . . . . . . 6875 1 21 . 1 1 9 9 LYS HA H 1 4.68 0.01 . 1 . . . . . . . . 6875 1 22 . 1 1 9 9 LYS HB2 H 1 1.77 0.01 . 2 . . . . . . . . 6875 1 23 . 1 1 9 9 LYS HB3 H 1 1.59 0.01 . 2 . . . . . . . . 6875 1 24 . 1 1 10 10 PRO CA C 13 60.63 0.01 . 1 . . . . . . . . 6875 1 25 . 1 1 10 10 PRO HA H 1 4.27 0.01 . 1 . . . . . . . . 6875 1 26 . 1 1 10 10 PRO C C 13 172.32 0.01 . 1 . . . . . . . . 6875 1 27 . 1 1 10 10 PRO HB2 H 1 2.20 0.01 . 2 . . . . . . . . 6875 1 28 . 1 1 10 10 PRO HD2 H 1 3.68 0.01 . 2 . . . . . . . . 6875 1 29 . 1 1 11 11 LYS H H 1 9.50 0.01 . 1 . . . . . . . . 6875 1 30 . 1 1 11 11 LYS N N 15 118.97 0.01 . 1 . . . . . . . . 6875 1 31 . 1 1 11 11 LYS CA C 13 51.33 0.01 . 1 . . . . . . . . 6875 1 32 . 1 1 11 11 LYS HA H 1 5.04 0.01 . 1 . . . . . . . . 6875 1 33 . 1 1 11 11 LYS C C 13 171.68 0.01 . 1 . . . . . . . . 6875 1 34 . 1 1 11 11 LYS HB2 H 1 2.03 0.01 . 2 . . . . . . . . 6875 1 35 . 1 1 11 11 LYS HB3 H 1 1.50 0.01 . 2 . . . . . . . . 6875 1 36 . 1 1 12 12 LEU H H 1 9.06 0.01 . 1 . . . . . . . . 6875 1 37 . 1 1 12 12 LEU N N 15 117.17 0.01 . 1 . . . . . . . . 6875 1 38 . 1 1 12 12 LEU CA C 13 50.72 0.01 . 1 . . . . . . . . 6875 1 39 . 1 1 12 12 LEU HA H 1 4.92 0.01 . 1 . . . . . . . . 6875 1 40 . 1 1 12 12 LEU C C 13 174.68 0.01 . 1 . . . . . . . . 6875 1 41 . 1 1 12 12 LEU HB2 H 1 1.79 0.01 . 2 . . . . . . . . 6875 1 42 . 1 1 12 12 LEU HB3 H 1 1.61 0.01 . 2 . . . . . . . . 6875 1 43 . 1 1 12 12 LEU HD11 H 1 0.60 0.01 . 2 . . . . . . . . 6875 1 44 . 1 1 12 12 LEU HD12 H 1 0.60 0.01 . 2 . . . . . . . . 6875 1 45 . 1 1 12 12 LEU HD13 H 1 0.60 0.01 . 2 . . . . . . . . 6875 1 46 . 1 1 12 12 LEU HD21 H 1 0.51 0.01 . 2 . . . . . . . . 6875 1 47 . 1 1 12 12 LEU HD22 H 1 0.51 0.01 . 2 . . . . . . . . 6875 1 48 . 1 1 12 12 LEU HD23 H 1 0.51 0.01 . 2 . . . . . . . . 6875 1 49 . 1 1 13 13 LEU H H 1 10.42 0.01 . 1 . . . . . . . . 6875 1 50 . 1 1 13 13 LEU N N 15 124.51 0.01 . 1 . . . . . . . . 6875 1 51 . 1 1 13 13 LEU CA C 13 51.90 0.01 . 1 . . . . . . . . 6875 1 52 . 1 1 13 13 LEU HA H 1 4.99 0.01 . 1 . . . . . . . . 6875 1 53 . 1 1 13 13 LEU C C 13 172.36 0.01 . 1 . . . . . . . . 6875 1 54 . 1 1 13 13 LEU HB2 H 1 1.68 0.01 . 1 . . . . . . . . 6875 1 55 . 1 1 13 13 LEU HB3 H 1 1.35 0.01 . 1 . . . . . . . . 6875 1 56 . 1 1 13 13 LEU HD11 H 1 0.68 0.01 . 2 . . . . . . . . 6875 1 57 . 1 1 13 13 LEU HD12 H 1 0.68 0.01 . 2 . . . . . . . . 6875 1 58 . 1 1 13 13 LEU HD13 H 1 0.68 0.01 . 2 . . . . . . . . 6875 1 59 . 1 1 13 13 LEU HD21 H 1 0.40 0.01 . 2 . . . . . . . . 6875 1 60 . 1 1 13 13 LEU HD22 H 1 0.40 0.01 . 2 . . . . . . . . 6875 1 61 . 1 1 13 13 LEU HD23 H 1 0.40 0.01 . 2 . . . . . . . . 6875 1 62 . 1 1 13 13 LEU HG H 1 1.46 0.01 . 1 . . . . . . . . 6875 1 63 . 1 1 14 14 TYR H H 1 8.66 0.01 . 1 . . . . . . . . 6875 1 64 . 1 1 14 14 TYR N N 15 125.45 0.01 . 1 . . . . . . . . 6875 1 65 . 1 1 14 14 TYR CA C 13 55.10 0.01 . 1 . . . . . . . . 6875 1 66 . 1 1 14 14 TYR HA H 1 4.61 0.01 . 1 . . . . . . . . 6875 1 67 . 1 1 14 14 TYR C C 13 171.31 0.01 . 1 . . . . . . . . 6875 1 68 . 1 1 14 14 TYR HB2 H 1 3.43 0.01 . 1 . . . . . . . . 6875 1 69 . 1 1 14 14 TYR HB3 H 1 2.92 0.01 . 1 . . . . . . . . 6875 1 70 . 1 1 14 14 TYR HD1 H 1 6.42 0.01 . 1 . . . . . . . . 6875 1 71 . 1 1 14 14 TYR HD2 H 1 6.42 0.01 . 1 . . . . . . . . 6875 1 72 . 1 1 14 14 TYR HE1 H 1 6.50 0.01 . 1 . . . . . . . . 6875 1 73 . 1 1 14 14 TYR HE2 H 1 6.50 0.01 . 1 . . . . . . . . 6875 1 74 . 1 1 15 15 CYS H H 1 9.44 0.01 . 1 . . . . . . . . 6875 1 75 . 1 1 15 15 CYS N N 15 129.90 0.01 . 1 . . . . . . . . 6875 1 76 . 1 1 15 15 CYS CA C 13 55.59 0.01 . 1 . . . . . . . . 6875 1 77 . 1 1 15 15 CYS HA H 1 4.14 0.01 . 1 . . . . . . . . 6875 1 78 . 1 1 15 15 CYS C C 13 172.76 0.01 . 1 . . . . . . . . 6875 1 79 . 1 1 15 15 CYS HB2 H 1 2.60 0.01 . 2 . . . . . . . . 6875 1 80 . 1 1 15 15 CYS HB3 H 1 2.52 0.01 . 2 . . . . . . . . 6875 1 81 . 1 1 16 16 SER H H 1 8.33 0.01 . 1 . . . . . . . . 6875 1 82 . 1 1 16 16 SER N N 15 122.42 0.01 . 1 . . . . . . . . 6875 1 83 . 1 1 16 16 SER CA C 13 57.87 0.01 . 1 . . . . . . . . 6875 1 84 . 1 1 16 16 SER HA H 1 3.91 0.01 . 1 . . . . . . . . 6875 1 85 . 1 1 16 16 SER C C 13 172.31 0.01 . 1 . . . . . . . . 6875 1 86 . 1 1 16 16 SER HB2 H 1 3.88 0.01 . 2 . . . . . . . . 6875 1 87 . 1 1 17 17 ASN H H 1 7.48 0.01 . 1 . . . . . . . . 6875 1 88 . 1 1 17 17 ASN N N 15 119.18 0.01 . 1 . . . . . . . . 6875 1 89 . 1 1 17 17 ASN CA C 13 52.23 0.01 . 1 . . . . . . . . 6875 1 90 . 1 1 17 17 ASN HA H 1 4.36 0.01 . 1 . . . . . . . . 6875 1 91 . 1 1 18 18 GLY H H 1 8.51 0.01 . 1 . . . . . . . . 6875 1 92 . 1 1 18 18 GLY HA2 H 1 4.64 0.01 . 2 . . . . . . . . 6875 1 93 . 1 1 19 19 GLY H H 1 7.20 0.01 . 1 . . . . . . . . 6875 1 94 . 1 1 19 19 GLY HA2 H 1 3.58 0.01 . 2 . . . . . . . . 6875 1 95 . 1 1 19 19 GLY HA3 H 1 3.17 0.01 . 2 . . . . . . . . 6875 1 96 . 1 1 20 20 HIS H H 1 6.46 0.01 . 1 . . . . . . . . 6875 1 97 . 1 1 20 20 HIS CA C 13 54.65 0.01 . 1 . . . . . . . . 6875 1 98 . 1 1 20 20 HIS HA H 1 4.06 0.01 . 1 . . . . . . . . 6875 1 99 . 1 1 20 20 HIS C C 13 171.42 0.01 . 1 . . . . . . . . 6875 1 100 . 1 1 20 20 HIS HB2 H 1 2.63 0.01 . 2 . . . . . . . . 6875 1 101 . 1 1 20 20 HIS HB3 H 1 2.44 0.01 . 2 . . . . . . . . 6875 1 102 . 1 1 20 20 HIS HD2 H 1 6.42 0.01 . 1 . . . . . . . . 6875 1 103 . 1 1 20 20 HIS HE1 H 1 7.70 0.01 . 1 . . . . . . . . 6875 1 104 . 1 1 21 21 PHE H H 1 9.40 0.01 . 1 . . . . . . . . 6875 1 105 . 1 1 21 21 PHE N N 15 120.47 0.01 . 1 . . . . . . . . 6875 1 106 . 1 1 21 21 PHE CA C 13 54.20 0.01 . 1 . . . . . . . . 6875 1 107 . 1 1 21 21 PHE HA H 1 5.39 0.01 . 1 . . . . . . . . 6875 1 108 . 1 1 21 21 PHE C C 13 173.87 0.01 . 1 . . . . . . . . 6875 1 109 . 1 1 21 21 PHE HB2 H 1 3.54 0.01 . 2 . . . . . . . . 6875 1 110 . 1 1 21 21 PHE HB3 H 1 2.95 0.01 . 2 . . . . . . . . 6875 1 111 . 1 1 21 21 PHE HD1 H 1 7.28 0.01 . 3 . . . . . . . . 6875 1 112 . 1 1 21 21 PHE HE1 H 1 7.19 0.01 . 3 . . . . . . . . 6875 1 113 . 1 1 22 22 LEU H H 1 8.63 0.01 . 1 . . . . . . . . 6875 1 114 . 1 1 22 22 LEU N N 15 124.86 0.01 . 1 . . . . . . . . 6875 1 115 . 1 1 22 22 LEU CA C 13 54.82 0.01 . 1 . . . . . . . . 6875 1 116 . 1 1 22 22 LEU HA H 1 4.34 0.01 . 1 . . . . . . . . 6875 1 117 . 1 1 22 22 LEU C C 13 171.75 0.01 . 1 . . . . . . . . 6875 1 118 . 1 1 22 22 LEU HB2 H 1 1.88 0.01 . 2 . . . . . . . . 6875 1 119 . 1 1 22 22 LEU HB3 H 1 1.35 0.01 . 2 . . . . . . . . 6875 1 120 . 1 1 22 22 LEU HD11 H 1 0.68 0.01 . 1 . . . . . . . . 6875 1 121 . 1 1 22 22 LEU HD12 H 1 0.68 0.01 . 1 . . . . . . . . 6875 1 122 . 1 1 22 22 LEU HD13 H 1 0.68 0.01 . 1 . . . . . . . . 6875 1 123 . 1 1 22 22 LEU HD21 H 1 0.43 0.01 . 1 . . . . . . . . 6875 1 124 . 1 1 22 22 LEU HD22 H 1 0.43 0.01 . 1 . . . . . . . . 6875 1 125 . 1 1 22 22 LEU HD23 H 1 0.43 0.01 . 1 . . . . . . . . 6875 1 126 . 1 1 22 22 LEU HG H 1 1.46 0.01 . 1 . . . . . . . . 6875 1 127 . 1 1 23 23 ARG H H 1 9.46 0.01 . 1 . . . . . . . . 6875 1 128 . 1 1 23 23 ARG N N 15 126.45 0.01 . 1 . . . . . . . . 6875 1 129 . 1 1 23 23 ARG CA C 13 53.08 0.01 . 1 . . . . . . . . 6875 1 130 . 1 1 23 23 ARG HA H 1 4.70 0.01 . 1 . . . . . . . . 6875 1 131 . 1 1 23 23 ARG C C 13 172.38 0.01 . 1 . . . . . . . . 6875 1 132 . 1 1 23 23 ARG HB2 H 1 2.52 0.01 . 2 . . . . . . . . 6875 1 133 . 1 1 23 23 ARG HG2 H 1 1.36 0.01 . 2 . . . . . . . . 6875 1 134 . 1 1 23 23 ARG HG3 H 1 1.23 0.01 . 2 . . . . . . . . 6875 1 135 . 1 1 23 23 ARG HD2 H 1 3.37 0.01 . 2 . . . . . . . . 6875 1 136 . 1 1 23 23 ARG HD3 H 1 2.75 0.01 . 2 . . . . . . . . 6875 1 137 . 1 1 23 23 ARG HH11 H 1 9.73 0.01 . 2 . . . . . . . . 6875 1 138 . 1 1 24 24 ILE H H 1 7.07 0.01 . 1 . . . . . . . . 6875 1 139 . 1 1 24 24 ILE N N 15 120.62 0.01 . 1 . . . . . . . . 6875 1 140 . 1 1 24 24 ILE CA C 13 57.73 0.01 . 1 . . . . . . . . 6875 1 141 . 1 1 24 24 ILE HA H 1 4.57 0.01 . 1 . . . . . . . . 6875 1 142 . 1 1 24 24 ILE C C 13 173.76 0.01 . 1 . . . . . . . . 6875 1 143 . 1 1 24 24 ILE HB H 1 1.67 0.01 . 1 . . . . . . . . 6875 1 144 . 1 1 24 24 ILE HG21 H 1 0.59 0.01 . 1 . . . . . . . . 6875 1 145 . 1 1 24 24 ILE HG22 H 1 0.59 0.01 . 1 . . . . . . . . 6875 1 146 . 1 1 24 24 ILE HG23 H 1 0.59 0.01 . 1 . . . . . . . . 6875 1 147 . 1 1 25 25 LEU H H 1 9.01 0.01 . 1 . . . . . . . . 6875 1 148 . 1 1 25 25 LEU N N 15 127.53 0.01 . 1 . . . . . . . . 6875 1 149 . 1 1 25 25 LEU CA C 13 51.67 0.01 . 1 . . . . . . . . 6875 1 150 . 1 1 25 25 LEU HA H 1 4.13 0.01 . 1 . . . . . . . . 6875 1 151 . 1 1 25 25 LEU HB2 H 1 2.02 0.01 . 1 . . . . . . . . 6875 1 152 . 1 1 25 25 LEU HB3 H 1 1.38 0.01 . 1 . . . . . . . . 6875 1 153 . 1 1 25 25 LEU HD11 H 1 0.80 0.01 . 2 . . . . . . . . 6875 1 154 . 1 1 25 25 LEU HD12 H 1 0.80 0.01 . 2 . . . . . . . . 6875 1 155 . 1 1 25 25 LEU HD13 H 1 0.80 0.01 . 2 . . . . . . . . 6875 1 156 . 1 1 25 25 LEU HD21 H 1 0.69 0.01 . 2 . . . . . . . . 6875 1 157 . 1 1 25 25 LEU HD22 H 1 0.69 0.01 . 2 . . . . . . . . 6875 1 158 . 1 1 25 25 LEU HD23 H 1 0.69 0.01 . 2 . . . . . . . . 6875 1 159 . 1 1 26 26 PRO CA C 13 62.73 0.01 . 1 . . . . . . . . 6875 1 160 . 1 1 26 26 PRO HA H 1 4.26 0.01 . 1 . . . . . . . . 6875 1 161 . 1 1 26 26 PRO C C 13 174.01 0.01 . 1 . . . . . . . . 6875 1 162 . 1 1 26 26 PRO HB2 H 1 2.33 0.01 . 1 . . . . . . . . 6875 1 163 . 1 1 26 26 PRO HB3 H 1 1.97 0.01 . 1 . . . . . . . . 6875 1 164 . 1 1 26 26 PRO HG2 H 1 1.77 0.01 . 2 . . . . . . . . 6875 1 165 . 1 1 26 26 PRO HD2 H 1 3.46 0.01 . 2 . . . . . . . . 6875 1 166 . 1 1 27 27 ASP H H 1 7.51 0.01 . 1 . . . . . . . . 6875 1 167 . 1 1 27 27 ASP N N 15 113.78 0.01 . 1 . . . . . . . . 6875 1 168 . 1 1 27 27 ASP CA C 13 51.10 0.01 . 1 . . . . . . . . 6875 1 169 . 1 1 27 27 ASP HA H 1 4.52 0.01 . 1 . . . . . . . . 6875 1 170 . 1 1 27 27 ASP C C 13 174.58 0.01 . 1 . . . . . . . . 6875 1 171 . 1 1 27 27 ASP HB2 H 1 3.08 0.01 . 2 . . . . . . . . 6875 1 172 . 1 1 27 27 ASP HB3 H 1 2.59 0.01 . 2 . . . . . . . . 6875 1 173 . 1 1 28 28 GLY H H 1 8.53 0.01 . 1 . . . . . . . . 6875 1 174 . 1 1 28 28 GLY N N 15 109.10 0.01 . 1 . . . . . . . . 6875 1 175 . 1 1 28 28 GLY CA C 13 43.03 0.01 . 1 . . . . . . . . 6875 1 176 . 1 1 28 28 GLY HA2 H 1 3.91 0.01 . 2 . . . . . . . . 6875 1 177 . 1 1 28 28 GLY C C 13 172.64 0.01 . 1 . . . . . . . . 6875 1 178 . 1 1 29 29 THR H H 1 7.99 0.01 . 1 . . . . . . . . 6875 1 179 . 1 1 29 29 THR N N 15 116.73 0.01 . 1 . . . . . . . . 6875 1 180 . 1 1 29 29 THR CA C 13 61.49 0.01 . 1 . . . . . . . . 6875 1 181 . 1 1 29 29 THR HA H 1 4.46 0.01 . 1 . . . . . . . . 6875 1 182 . 1 1 29 29 THR C C 13 170.16 0.01 . 1 . . . . . . . . 6875 1 183 . 1 1 29 29 THR HB H 1 4.20 0.01 . 1 . . . . . . . . 6875 1 184 . 1 1 29 29 THR HG21 H 1 1.17 0.01 . 1 . . . . . . . . 6875 1 185 . 1 1 29 29 THR HG22 H 1 1.17 0.01 . 1 . . . . . . . . 6875 1 186 . 1 1 29 29 THR HG23 H 1 1.17 0.01 . 1 . . . . . . . . 6875 1 187 . 1 1 30 30 VAL H H 1 7.92 0.01 . 1 . . . . . . . . 6875 1 188 . 1 1 30 30 VAL N N 15 122.92 0.01 . 1 . . . . . . . . 6875 1 189 . 1 1 30 30 VAL CA C 13 58.42 0.01 . 1 . . . . . . . . 6875 1 190 . 1 1 30 30 VAL HA H 1 5.09 0.01 . 1 . . . . . . . . 6875 1 191 . 1 1 30 30 VAL C C 13 171.68 0.01 . 1 . . . . . . . . 6875 1 192 . 1 1 30 30 VAL HB H 1 1.58 0.01 . 1 . . . . . . . . 6875 1 193 . 1 1 30 30 VAL HG11 H 1 0.76 0.01 . 1 . . . . . . . . 6875 1 194 . 1 1 30 30 VAL HG12 H 1 0.76 0.01 . 1 . . . . . . . . 6875 1 195 . 1 1 30 30 VAL HG13 H 1 0.76 0.01 . 1 . . . . . . . . 6875 1 196 . 1 1 31 31 ASP H H 1 9.03 0.01 . 1 . . . . . . . . 6875 1 197 . 1 1 31 31 ASP N N 15 131.20 0.01 . 1 . . . . . . . . 6875 1 198 . 1 1 31 31 ASP CA C 13 50.72 0.01 . 1 . . . . . . . . 6875 1 199 . 1 1 31 31 ASP HA H 1 4.28 0.01 . 1 . . . . . . . . 6875 1 200 . 1 1 31 31 ASP C C 13 170.21 0.01 . 1 . . . . . . . . 6875 1 201 . 1 1 31 31 ASP HB2 H 1 2.98 0.01 . 2 . . . . . . . . 6875 1 202 . 1 1 31 31 ASP HB3 H 1 2.71 0.01 . 2 . . . . . . . . 6875 1 203 . 1 1 32 32 GLY H H 1 7.95 0.01 . 1 . . . . . . . . 6875 1 204 . 1 1 32 32 GLY N N 15 102.40 0.01 . 1 . . . . . . . . 6875 1 205 . 1 1 32 32 GLY CA C 13 41.87 0.01 . 1 . . . . . . . . 6875 1 206 . 1 1 32 32 GLY HA2 H 1 5.50 0.01 . 1 . . . . . . . . 6875 1 207 . 1 1 32 32 GLY HA3 H 1 3.01 0.01 . 1 . . . . . . . . 6875 1 208 . 1 1 32 32 GLY C C 13 169.97 0.01 . 1 . . . . . . . . 6875 1 209 . 1 1 33 33 THR H H 1 8.67 0.01 . 1 . . . . . . . . 6875 1 210 . 1 1 33 33 THR N N 15 112.41 0.01 . 1 . . . . . . . . 6875 1 211 . 1 1 33 33 THR CA C 13 56.86 0.01 . 1 . . . . . . . . 6875 1 212 . 1 1 33 33 THR HA H 1 5.18 0.01 . 1 . . . . . . . . 6875 1 213 . 1 1 33 33 THR C C 13 170.55 0.01 . 1 . . . . . . . . 6875 1 214 . 1 1 33 33 THR HB H 1 3.98 0.01 . 1 . . . . . . . . 6875 1 215 . 1 1 33 33 THR HG21 H 1 1.35 0.01 . 1 . . . . . . . . 6875 1 216 . 1 1 33 33 THR HG22 H 1 1.35 0.01 . 1 . . . . . . . . 6875 1 217 . 1 1 33 33 THR HG23 H 1 1.35 0.01 . 1 . . . . . . . . 6875 1 218 . 1 1 34 34 ARG H H 1 9.08 0.01 . 1 . . . . . . . . 6875 1 219 . 1 1 34 34 ARG N N 15 127.09 0.01 . 1 . . . . . . . . 6875 1 220 . 1 1 34 34 ARG CA C 13 55.00 0.01 . 1 . . . . . . . . 6875 1 221 . 1 1 34 34 ARG HA H 1 4.66 0.01 . 1 . . . . . . . . 6875 1 222 . 1 1 34 34 ARG C C 13 174.06 0.01 . 1 . . . . . . . . 6875 1 223 . 1 1 34 34 ARG HB2 H 1 2.06 0.01 . 2 . . . . . . . . 6875 1 224 . 1 1 34 34 ARG HB3 H 1 1.72 0.01 . 2 . . . . . . . . 6875 1 225 . 1 1 35 35 ASP H H 1 8.46 0.01 . 1 . . . . . . . . 6875 1 226 . 1 1 35 35 ASP N N 15 120.69 0.01 . 1 . . . . . . . . 6875 1 227 . 1 1 35 35 ASP CA C 13 51.48 0.01 . 1 . . . . . . . . 6875 1 228 . 1 1 35 35 ASP HA H 1 4.65 0.01 . 1 . . . . . . . . 6875 1 229 . 1 1 35 35 ASP C C 13 173.01 0.01 . 1 . . . . . . . . 6875 1 230 . 1 1 35 35 ASP HB2 H 1 3.23 0.01 . 2 . . . . . . . . 6875 1 231 . 1 1 35 35 ASP HB3 H 1 2.66 0.01 . 2 . . . . . . . . 6875 1 232 . 1 1 36 36 ARG H H 1 8.43 0.01 . 1 . . . . . . . . 6875 1 233 . 1 1 36 36 ARG N N 15 125.94 0.01 . 1 . . . . . . . . 6875 1 234 . 1 1 36 36 ARG CA C 13 55.00 0.01 . 1 . . . . . . . . 6875 1 235 . 1 1 36 36 ARG HA H 1 3.59 0.01 . 1 . . . . . . . . 6875 1 236 . 1 1 36 36 ARG C C 13 173.52 0.01 . 1 . . . . . . . . 6875 1 237 . 1 1 36 36 ARG HB2 H 1 1.74 0.01 . 2 . . . . . . . . 6875 1 238 . 1 1 36 36 ARG HG2 H 1 1.32 0.01 . 2 . . . . . . . . 6875 1 239 . 1 1 36 36 ARG HD2 H 1 3.08 0.01 . 2 . . . . . . . . 6875 1 240 . 1 1 37 37 SER H H 1 8.52 0.01 . 1 . . . . . . . . 6875 1 241 . 1 1 37 37 SER N N 15 113.56 0.01 . 1 . . . . . . . . 6875 1 242 . 1 1 37 37 SER CA C 13 55.91 0.01 . 1 . . . . . . . . 6875 1 243 . 1 1 37 37 SER HA H 1 4.38 0.01 . 1 . . . . . . . . 6875 1 244 . 1 1 37 37 SER C C 13 171.68 0.01 . 1 . . . . . . . . 6875 1 245 . 1 1 37 37 SER HB2 H 1 4.02 0.01 . 2 . . . . . . . . 6875 1 246 . 1 1 37 37 SER HB3 H 1 3.84 0.01 . 2 . . . . . . . . 6875 1 247 . 1 1 38 38 ASP H H 1 7.19 0.01 . 1 . . . . . . . . 6875 1 248 . 1 1 38 38 ASP N N 15 124.65 0.01 . 1 . . . . . . . . 6875 1 249 . 1 1 38 38 ASP CA C 13 58.12 0.01 . 1 . . . . . . . . 6875 1 250 . 1 1 38 38 ASP HA H 1 4.26 0.01 . 1 . . . . . . . . 6875 1 251 . 1 1 38 38 ASP C C 13 174.63 0.01 . 1 . . . . . . . . 6875 1 252 . 1 1 38 38 ASP HB2 H 1 2.78 0.01 . 2 . . . . . . . . 6875 1 253 . 1 1 38 38 ASP HB3 H 1 2.68 0.01 . 2 . . . . . . . . 6875 1 254 . 1 1 39 39 GLN H H 1 9.00 0.01 . 1 . . . . . . . . 6875 1 255 . 1 1 39 39 GLN N N 15 125.08 0.01 . 1 . . . . . . . . 6875 1 256 . 1 1 39 39 GLN CA C 13 55.65 0.01 . 1 . . . . . . . . 6875 1 257 . 1 1 39 39 GLN HA H 1 4.00 0.01 . 1 . . . . . . . . 6875 1 258 . 1 1 39 39 GLN C C 13 175.20 0.01 . 1 . . . . . . . . 6875 1 259 . 1 1 39 39 GLN HB2 H 1 1.74 0.01 . 2 . . . . . . . . 6875 1 260 . 1 1 39 39 GLN HB3 H 1 1.51 0.01 . 2 . . . . . . . . 6875 1 261 . 1 1 39 39 GLN HG2 H 1 2.00 0.01 . 2 . . . . . . . . 6875 1 262 . 1 1 39 39 GLN NE2 N 15 111.97 0.01 . 1 . . . . . . . . 6875 1 263 . 1 1 39 39 GLN HE21 H 1 7.42 0.01 . 2 . . . . . . . . 6875 1 264 . 1 1 39 39 GLN HE22 H 1 6.78 0.01 . 2 . . . . . . . . 6875 1 265 . 1 1 40 40 HIS H H 1 9.76 0.01 . 1 . . . . . . . . 6875 1 266 . 1 1 40 40 HIS N N 15 117.66 0.01 . 1 . . . . . . . . 6875 1 267 . 1 1 40 40 HIS CA C 13 57.06 0.01 . 1 . . . . . . . . 6875 1 268 . 1 1 40 40 HIS HA H 1 4.76 0.01 . 1 . . . . . . . . 6875 1 269 . 1 1 40 40 HIS C C 13 172.56 0.01 . 1 . . . . . . . . 6875 1 270 . 1 1 40 40 HIS HB2 H 1 3.79 0.01 . 2 . . . . . . . . 6875 1 271 . 1 1 40 40 HIS HB3 H 1 2.95 0.01 . 2 . . . . . . . . 6875 1 272 . 1 1 41 41 ILE H H 1 6.78 0.01 . 1 . . . . . . . . 6875 1 273 . 1 1 41 41 ILE N N 15 108.31 0.01 . 1 . . . . . . . . 6875 1 274 . 1 1 41 41 ILE CA C 13 58.07 0.01 . 1 . . . . . . . . 6875 1 275 . 1 1 41 41 ILE HA H 1 5.12 0.01 . 1 . . . . . . . . 6875 1 276 . 1 1 41 41 ILE C C 13 172.02 0.01 . 1 . . . . . . . . 6875 1 277 . 1 1 41 41 ILE HB H 1 2.42 0.01 . 1 . . . . . . . . 6875 1 278 . 1 1 41 41 ILE HG21 H 1 0.82 0.01 . 1 . . . . . . . . 6875 1 279 . 1 1 41 41 ILE HG22 H 1 0.82 0.01 . 1 . . . . . . . . 6875 1 280 . 1 1 41 41 ILE HG23 H 1 0.82 0.01 . 1 . . . . . . . . 6875 1 281 . 1 1 41 41 ILE HG12 H 1 1.58 0.01 . 1 . . . . . . . . 6875 1 282 . 1 1 41 41 ILE HD11 H 1 0.56 0.01 . 1 . . . . . . . . 6875 1 283 . 1 1 41 41 ILE HD12 H 1 0.56 0.01 . 1 . . . . . . . . 6875 1 284 . 1 1 41 41 ILE HD13 H 1 0.56 0.01 . 1 . . . . . . . . 6875 1 285 . 1 1 42 42 GLN H H 1 7.05 0.01 . 1 . . . . . . . . 6875 1 286 . 1 1 42 42 GLN N N 15 119.32 0.01 . 1 . . . . . . . . 6875 1 287 . 1 1 42 42 GLN CA C 13 55.00 0.01 . 1 . . . . . . . . 6875 1 288 . 1 1 42 42 GLN HA H 1 4.25 0.01 . 1 . . . . . . . . 6875 1 289 . 1 1 42 42 GLN C C 13 172.70 0.01 . 1 . . . . . . . . 6875 1 290 . 1 1 42 42 GLN HB2 H 1 2.29 0.01 . 1 . . . . . . . . 6875 1 291 . 1 1 42 42 GLN HB3 H 1 2.07 0.01 . 1 . . . . . . . . 6875 1 292 . 1 1 42 42 GLN NE2 N 15 110.10 0.01 . 1 . . . . . . . . 6875 1 293 . 1 1 42 42 GLN HE21 H 1 7.57 0.01 . 1 . . . . . . . . 6875 1 294 . 1 1 42 42 GLN HE22 H 1 6.76 0.01 . 1 . . . . . . . . 6875 1 295 . 1 1 43 43 LEU H H 1 9.18 0.01 . 1 . . . . . . . . 6875 1 296 . 1 1 43 43 LEU N N 15 127.31 0.01 . 1 . . . . . . . . 6875 1 297 . 1 1 43 43 LEU CA C 13 51.23 0.01 . 1 . . . . . . . . 6875 1 298 . 1 1 43 43 LEU HA H 1 5.31 0.01 . 1 . . . . . . . . 6875 1 299 . 1 1 43 43 LEU C C 13 172.91 0.01 . 1 . . . . . . . . 6875 1 300 . 1 1 43 43 LEU HB2 H 1 1.60 0.01 . 2 . . . . . . . . 6875 1 301 . 1 1 43 43 LEU HB3 H 1 1.01 0.01 . 2 . . . . . . . . 6875 1 302 . 1 1 43 43 LEU HD11 H 1 0.72 0.01 . 2 . . . . . . . . 6875 1 303 . 1 1 43 43 LEU HD12 H 1 0.72 0.01 . 2 . . . . . . . . 6875 1 304 . 1 1 43 43 LEU HD13 H 1 0.72 0.01 . 2 . . . . . . . . 6875 1 305 . 1 1 43 43 LEU HD21 H 1 0.59 0.01 . 2 . . . . . . . . 6875 1 306 . 1 1 43 43 LEU HD22 H 1 0.59 0.01 . 2 . . . . . . . . 6875 1 307 . 1 1 43 43 LEU HD23 H 1 0.59 0.01 . 2 . . . . . . . . 6875 1 308 . 1 1 43 43 LEU HG H 1 1.93 0.01 . 1 . . . . . . . . 6875 1 309 . 1 1 44 44 GLN H H 1 9.69 0.01 . 1 . . . . . . . . 6875 1 310 . 1 1 44 44 GLN N N 15 120.4 0.01 . 1 . . . . . . . . 6875 1 311 . 1 1 44 44 GLN CA C 13 51.98 0.01 . 1 . . . . . . . . 6875 1 312 . 1 1 44 44 GLN HA H 1 4.63 0.01 . 1 . . . . . . . . 6875 1 313 . 1 1 44 44 GLN C C 13 172.69 0.01 . 1 . . . . . . . . 6875 1 314 . 1 1 44 44 GLN HB2 H 1 1.88 0.01 . 1 . . . . . . . . 6875 1 315 . 1 1 44 44 GLN HB3 H 1 1.76 0.01 . 1 . . . . . . . . 6875 1 316 . 1 1 44 44 GLN HG2 H 1 2.15 0.01 . 2 . . . . . . . . 6875 1 317 . 1 1 45 45 LEU H H 1 9.08 0.01 . 1 . . . . . . . . 6875 1 318 . 1 1 45 45 LEU N N 15 131.63 0.01 . 1 . . . . . . . . 6875 1 319 . 1 1 45 45 LEU CA C 13 53.19 0.01 . 1 . . . . . . . . 6875 1 320 . 1 1 45 45 LEU HA H 1 5.53 0.01 . 1 . . . . . . . . 6875 1 321 . 1 1 45 45 LEU C C 13 174.57 0.01 . 1 . . . . . . . . 6875 1 322 . 1 1 45 45 LEU HB2 H 1 1.71 0.01 . 2 . . . . . . . . 6875 1 323 . 1 1 45 45 LEU HB3 H 1 1.57 0.01 . 2 . . . . . . . . 6875 1 324 . 1 1 45 45 LEU HD11 H 1 0.89 0.01 . 2 . . . . . . . . 6875 1 325 . 1 1 45 45 LEU HD12 H 1 0.89 0.01 . 2 . . . . . . . . 6875 1 326 . 1 1 45 45 LEU HD13 H 1 0.89 0.01 . 2 . . . . . . . . 6875 1 327 . 1 1 45 45 LEU HD21 H 1 0.78 0.01 . 2 . . . . . . . . 6875 1 328 . 1 1 45 45 LEU HD22 H 1 0.78 0.01 . 2 . . . . . . . . 6875 1 329 . 1 1 45 45 LEU HD23 H 1 0.78 0.01 . 2 . . . . . . . . 6875 1 330 . 1 1 46 46 SER H H 1 8.69 0.01 . 1 . . . . . . . . 6875 1 331 . 1 1 46 46 SER N N 15 115.36 0.01 . 1 . . . . . . . . 6875 1 332 . 1 1 46 46 SER CA C 13 54.90 0.01 . 1 . . . . . . . . 6875 1 333 . 1 1 46 46 SER HA H 1 4.67 0.01 . 1 . . . . . . . . 6875 1 334 . 1 1 46 46 SER C C 13 169.94 0.01 . 1 . . . . . . . . 6875 1 335 . 1 1 46 46 SER HB2 H 1 3.89 0.01 . 2 . . . . . . . . 6875 1 336 . 1 1 46 46 SER HB3 H 1 3.83 0.01 . 2 . . . . . . . . 6875 1 337 . 1 1 47 47 ALA H H 1 8.49 0.01 . 1 . . . . . . . . 6875 1 338 . 1 1 47 47 ALA N N 15 125.22 0.01 . 1 . . . . . . . . 6875 1 339 . 1 1 47 47 ALA CA C 13 49.06 0.01 . 1 . . . . . . . . 6875 1 340 . 1 1 47 47 ALA HA H 1 5.06 0.01 . 1 . . . . . . . . 6875 1 341 . 1 1 47 47 ALA C C 13 175.42 0.01 . 1 . . . . . . . . 6875 1 342 . 1 1 47 47 ALA HB1 H 1 1.44 0.01 . 1 . . . . . . . . 6875 1 343 . 1 1 47 47 ALA HB2 H 1 1.44 0.01 . 1 . . . . . . . . 6875 1 344 . 1 1 47 47 ALA HB3 H 1 1.44 0.01 . 1 . . . . . . . . 6875 1 345 . 1 1 48 48 GLU H H 1 8.61 0.01 . 1 . . . . . . . . 6875 1 346 . 1 1 48 48 GLU N N 15 125.37 0.01 . 1 . . . . . . . . 6875 1 347 . 1 1 48 48 GLU CA C 13 54.55 0.01 . 1 . . . . . . . . 6875 1 348 . 1 1 48 48 GLU HA H 1 4.43 0.01 . 1 . . . . . . . . 6875 1 349 . 1 1 48 48 GLU C C 13 174.14 0.01 . 1 . . . . . . . . 6875 1 350 . 1 1 48 48 GLU HB2 H 1 2.02 0.01 . 2 . . . . . . . . 6875 1 351 . 1 1 48 48 GLU HB3 H 1 1.81 0.01 . 2 . . . . . . . . 6875 1 352 . 1 1 48 48 GLU HG2 H 1 2.20 0.01 . 2 . . . . . . . . 6875 1 353 . 1 1 48 48 GLU HG3 H 1 2.07 0.01 . 2 . . . . . . . . 6875 1 354 . 1 1 49 49 SER H H 1 8.15 0.01 . 1 . . . . . . . . 6875 1 355 . 1 1 49 49 SER N N 15 113.71 0.01 . 1 . . . . . . . . 6875 1 356 . 1 1 49 49 SER CA C 13 55.05 0.01 . 1 . . . . . . . . 6875 1 357 . 1 1 49 49 SER HA H 1 4.54 0.01 . 1 . . . . . . . . 6875 1 358 . 1 1 49 49 SER C C 13 171.03 0.01 . 1 . . . . . . . . 6875 1 359 . 1 1 49 49 SER HB2 H 1 3.82 0.01 . 1 . . . . . . . . 6875 1 360 . 1 1 49 49 SER HB3 H 1 3.68 0.01 . 1 . . . . . . . . 6875 1 361 . 1 1 50 50 VAL H H 1 8.24 0.01 . 1 . . . . . . . . 6875 1 362 . 1 1 50 50 VAL N N 15 120.98 0.01 . 1 . . . . . . . . 6875 1 363 . 1 1 50 50 VAL CA C 13 63.35 0.01 . 1 . . . . . . . . 6875 1 364 . 1 1 50 50 VAL HA H 1 3.85 0.01 . 1 . . . . . . . . 6875 1 365 . 1 1 50 50 VAL C C 13 175.61 0.01 . 1 . . . . . . . . 6875 1 366 . 1 1 50 50 VAL HB H 1 2.04 0.01 . 1 . . . . . . . . 6875 1 367 . 1 1 50 50 VAL HG11 H 1 1.09 0.01 . 2 . . . . . . . . 6875 1 368 . 1 1 50 50 VAL HG12 H 1 1.09 0.01 . 2 . . . . . . . . 6875 1 369 . 1 1 50 50 VAL HG13 H 1 1.09 0.01 . 2 . . . . . . . . 6875 1 370 . 1 1 50 50 VAL HG21 H 1 0.99 0.01 . 2 . . . . . . . . 6875 1 371 . 1 1 50 50 VAL HG22 H 1 0.99 0.01 . 2 . . . . . . . . 6875 1 372 . 1 1 50 50 VAL HG23 H 1 0.99 0.01 . 2 . . . . . . . . 6875 1 373 . 1 1 51 51 GLY H H 1 8.96 0.01 . 1 . . . . . . . . 6875 1 374 . 1 1 51 51 GLY N N 15 115.58 0.01 . 1 . . . . . . . . 6875 1 375 . 1 1 51 51 GLY CA C 13 43.38 0.01 . 1 . . . . . . . . 6875 1 376 . 1 1 51 51 GLY HA2 H 1 4.30 0.01 . 1 . . . . . . . . 6875 1 377 . 1 1 51 51 GLY HA3 H 1 3.99 0.01 . 1 . . . . . . . . 6875 1 378 . 1 1 51 51 GLY C C 13 170.94 0.01 . 1 . . . . . . . . 6875 1 379 . 1 1 52 52 GLU H H 1 8.11 0.01 . 1 . . . . . . . . 6875 1 380 . 1 1 52 52 GLU N N 15 121.19 0.01 . 1 . . . . . . . . 6875 1 381 . 1 1 52 52 GLU CA C 13 52.69 0.01 . 1 . . . . . . . . 6875 1 382 . 1 1 52 52 GLU HA H 1 5.44 0.01 . 1 . . . . . . . . 6875 1 383 . 1 1 52 52 GLU C C 13 173.58 0.01 . 1 . . . . . . . . 6875 1 384 . 1 1 52 52 GLU HB2 H 1 1.87 0.01 . 1 . . . . . . . . 6875 1 385 . 1 1 52 52 GLU HB3 H 1 1.79 0.01 . 1 . . . . . . . . 6875 1 386 . 1 1 52 52 GLU HG2 H 1 2.09 0.01 . 2 . . . . . . . . 6875 1 387 . 1 1 52 52 GLU HG3 H 1 1.99 0.01 . 2 . . . . . . . . 6875 1 388 . 1 1 53 53 VAL H H 1 9.67 0.01 . 1 . . . . . . . . 6875 1 389 . 1 1 53 53 VAL N N 15 116.01 0.01 . 1 . . . . . . . . 6875 1 390 . 1 1 53 53 VAL CA C 13 56.56 0.01 . 1 . . . . . . . . 6875 1 391 . 1 1 53 53 VAL HA H 1 5.53 0.01 . 1 . . . . . . . . 6875 1 392 . 1 1 53 53 VAL C C 13 174.36 0.01 . 1 . . . . . . . . 6875 1 393 . 1 1 53 53 VAL HB H 1 2.28 0.01 . 1 . . . . . . . . 6875 1 394 . 1 1 53 53 VAL HG11 H 1 0.99 0.01 . 1 . . . . . . . . 6875 1 395 . 1 1 53 53 VAL HG12 H 1 0.99 0.01 . 1 . . . . . . . . 6875 1 396 . 1 1 53 53 VAL HG13 H 1 0.99 0.01 . 1 . . . . . . . . 6875 1 397 . 1 1 53 53 VAL HG21 H 1 0.88 0.01 . 1 . . . . . . . . 6875 1 398 . 1 1 53 53 VAL HG22 H 1 0.88 0.01 . 1 . . . . . . . . 6875 1 399 . 1 1 53 53 VAL HG23 H 1 0.88 0.01 . 1 . . . . . . . . 6875 1 400 . 1 1 54 54 TYR H H 1 8.55 0.01 . 1 . . . . . . . . 6875 1 401 . 1 1 54 54 TYR N N 15 117.23 0.01 . 1 . . . . . . . . 6875 1 402 . 1 1 54 54 TYR CA C 13 54.35 0.01 . 1 . . . . . . . . 6875 1 403 . 1 1 54 54 TYR HA H 1 5.29 0.01 . 1 . . . . . . . . 6875 1 404 . 1 1 54 54 TYR C C 13 173.45 0.01 . 1 . . . . . . . . 6875 1 405 . 1 1 54 54 TYR HB2 H 1 3.28 0.01 . 1 . . . . . . . . 6875 1 406 . 1 1 54 54 TYR HB3 H 1 3.01 0.01 . 1 . . . . . . . . 6875 1 407 . 1 1 54 54 TYR HD1 H 1 7.16 0.01 . 1 . . . . . . . . 6875 1 408 . 1 1 54 54 TYR HD2 H 1 7.16 0.01 . 1 . . . . . . . . 6875 1 409 . 1 1 54 54 TYR HE1 H 1 6.57 0.01 . 1 . . . . . . . . 6875 1 410 . 1 1 54 54 TYR HE2 H 1 6.57 0.01 . 1 . . . . . . . . 6875 1 411 . 1 1 55 55 ILE H H 1 10.64 0.01 . 1 . . . . . . . . 6875 1 412 . 1 1 55 55 ILE N N 15 122.85 0.01 . 1 . . . . . . . . 6875 1 413 . 1 1 55 55 ILE CA C 13 59.53 0.01 . 1 . . . . . . . . 6875 1 414 . 1 1 55 55 ILE HA H 1 4.31 0.01 . 1 . . . . . . . . 6875 1 415 . 1 1 55 55 ILE C C 13 170.81 0.01 . 1 . . . . . . . . 6875 1 416 . 1 1 55 55 ILE HB H 1 1.61 0.01 . 1 . . . . . . . . 6875 1 417 . 1 1 55 55 ILE HG21 H 1 0.49 0.01 . 1 . . . . . . . . 6875 1 418 . 1 1 55 55 ILE HG22 H 1 0.49 0.01 . 1 . . . . . . . . 6875 1 419 . 1 1 55 55 ILE HG23 H 1 0.49 0.01 . 1 . . . . . . . . 6875 1 420 . 1 1 55 55 ILE HG12 H 1 1.40 0.01 . 1 . . . . . . . . 6875 1 421 . 1 1 55 55 ILE HG13 H 1 0.50 0.01 . 1 . . . . . . . . 6875 1 422 . 1 1 55 55 ILE HD11 H 1 -0.20 0.01 . 1 . . . . . . . . 6875 1 423 . 1 1 55 55 ILE HD12 H 1 -0.20 0.01 . 1 . . . . . . . . 6875 1 424 . 1 1 55 55 ILE HD13 H 1 -0.20 0.01 . 1 . . . . . . . . 6875 1 425 . 1 1 56 56 LYS H H 1 8.62 0.01 . 1 . . . . . . . . 6875 1 426 . 1 1 56 56 LYS N N 15 125.73 0.01 . 1 . . . . . . . . 6875 1 427 . 1 1 56 56 LYS CA C 13 51.23 0.01 . 1 . . . . . . . . 6875 1 428 . 1 1 56 56 LYS HA H 1 4.97 0.01 . 1 . . . . . . . . 6875 1 429 . 1 1 56 56 LYS C C 13 173.74 0.01 . 1 . . . . . . . . 6875 1 430 . 1 1 56 56 LYS HB2 H 1 1.30 0.01 . 2 . . . . . . . . 6875 1 431 . 1 1 56 56 LYS HB3 H 1 1.09 0.01 . 2 . . . . . . . . 6875 1 432 . 1 1 56 56 LYS HG2 H 1 0.65 0.01 . 2 . . . . . . . . 6875 1 433 . 1 1 56 56 LYS HG3 H 1 0.26 0.01 . 2 . . . . . . . . 6875 1 434 . 1 1 56 56 LYS HD2 H 1 1.18 0.01 . 2 . . . . . . . . 6875 1 435 . 1 1 56 56 LYS HE2 H 1 2.60 0.01 . 2 . . . . . . . . 6875 1 436 . 1 1 56 56 LYS HE3 H 1 2.51 0.01 . 2 . . . . . . . . 6875 1 437 . 1 1 57 57 SER H H 1 9.03 0.01 . 1 . . . . . . . . 6875 1 438 . 1 1 57 57 SER N N 15 117.45 0.01 . 1 . . . . . . . . 6875 1 439 . 1 1 57 57 SER CA C 13 55.00 0.01 . 1 . . . . . . . . 6875 1 440 . 1 1 57 57 SER HA H 1 4.67 0.01 . 1 . . . . . . . . 6875 1 441 . 1 1 57 57 SER C C 13 175.06 0.01 . 1 . . . . . . . . 6875 1 442 . 1 1 57 57 SER HB2 H 1 3.89 0.01 . 2 . . . . . . . . 6875 1 443 . 1 1 58 58 THR H H 1 8.49 0.01 . 1 . . . . . . . . 6875 1 444 . 1 1 58 58 THR N N 15 123.21 0.01 . 1 . . . . . . . . 6875 1 445 . 1 1 58 58 THR CA C 13 63.05 0.01 . 1 . . . . . . . . 6875 1 446 . 1 1 58 58 THR HA H 1 3.99 0.01 . 1 . . . . . . . . 6875 1 447 . 1 1 58 58 THR C C 13 173.81 0.01 . 1 . . . . . . . . 6875 1 448 . 1 1 58 58 THR HB H 1 4.19 0.01 . 1 . . . . . . . . 6875 1 449 . 1 1 58 58 THR HG21 H 1 1.17 0.01 . 1 . . . . . . . . 6875 1 450 . 1 1 58 58 THR HG22 H 1 1.17 0.01 . 1 . . . . . . . . 6875 1 451 . 1 1 58 58 THR HG23 H 1 1.17 0.01 . 1 . . . . . . . . 6875 1 452 . 1 1 59 59 GLU H H 1 8.55 0.01 . 1 . . . . . . . . 6875 1 453 . 1 1 59 59 GLU N N 15 121.91 0.01 . 1 . . . . . . . . 6875 1 454 . 1 1 59 59 GLU CA C 13 55.86 0.01 . 1 . . . . . . . . 6875 1 455 . 1 1 59 59 GLU HA H 1 4.29 0.01 . 1 . . . . . . . . 6875 1 456 . 1 1 59 59 GLU C C 13 175.36 0.01 . 1 . . . . . . . . 6875 1 457 . 1 1 59 59 GLU HB2 H 1 2.16 0.01 . 2 . . . . . . . . 6875 1 458 . 1 1 59 59 GLU HB3 H 1 1.81 0.01 . 2 . . . . . . . . 6875 1 459 . 1 1 60 60 THR H H 1 7.82 0.01 . 1 . . . . . . . . 6875 1 460 . 1 1 60 60 THR N N 15 102.48 0.01 . 1 . . . . . . . . 6875 1 461 . 1 1 60 60 THR CA C 13 58.47 0.01 . 1 . . . . . . . . 6875 1 462 . 1 1 60 60 THR HA H 1 4.70 0.01 . 1 . . . . . . . . 6875 1 463 . 1 1 60 60 THR C C 13 173.93 0.01 . 1 . . . . . . . . 6875 1 464 . 1 1 60 60 THR HB H 1 4.56 0.01 . 1 . . . . . . . . 6875 1 465 . 1 1 60 60 THR HG21 H 1 1.31 0.01 . 1 . . . . . . . . 6875 1 466 . 1 1 60 60 THR HG22 H 1 1.31 0.01 . 1 . . . . . . . . 6875 1 467 . 1 1 60 60 THR HG23 H 1 1.31 0.01 . 1 . . . . . . . . 6875 1 468 . 1 1 61 61 GLY H H 1 7.79 0.01 . 1 . . . . . . . . 6875 1 469 . 1 1 61 61 GLY N N 15 110.61 0.01 . 1 . . . . . . . . 6875 1 470 . 1 1 61 61 GLY CA C 13 43.33 0.01 . 1 . . . . . . . . 6875 1 471 . 1 1 61 61 GLY HA2 H 1 4.14 0.01 . 1 . . . . . . . . 6875 1 472 . 1 1 61 61 GLY HA3 H 1 3.59 0.01 . 1 . . . . . . . . 6875 1 473 . 1 1 61 61 GLY C C 13 170.61 0.01 . 1 . . . . . . . . 6875 1 474 . 1 1 62 62 GLN H H 1 7.25 0.01 . 1 . . . . . . . . 6875 1 475 . 1 1 62 62 GLN N N 15 115.43 0.01 . 1 . . . . . . . . 6875 1 476 . 1 1 62 62 GLN CA C 13 53.99 0.01 . 1 . . . . . . . . 6875 1 477 . 1 1 62 62 GLN HA H 1 4.29 0.01 . 1 . . . . . . . . 6875 1 478 . 1 1 62 62 GLN C C 13 172.14 0.01 . 1 . . . . . . . . 6875 1 479 . 1 1 62 62 GLN HB2 H 1 1.54 0.01 . 2 . . . . . . . . 6875 1 480 . 1 1 62 62 GLN HG2 H 1 2.23 0.01 . 2 . . . . . . . . 6875 1 481 . 1 1 62 62 GLN NE2 N 15 106.50 0.01 . 1 . . . . . . . . 6875 1 482 . 1 1 62 62 GLN HE21 H 1 7.09 0.01 . 2 . . . . . . . . 6875 1 483 . 1 1 62 62 GLN HE22 H 1 6.51 0.01 . 2 . . . . . . . . 6875 1 484 . 1 1 63 63 TYR H H 1 9.39 0.01 . 1 . . . . . . . . 6875 1 485 . 1 1 63 63 TYR N N 15 119.18 0.01 . 1 . . . . . . . . 6875 1 486 . 1 1 63 63 TYR CA C 13 55.00 0.01 . 1 . . . . . . . . 6875 1 487 . 1 1 63 63 TYR HA H 1 4.80 0.01 . 1 . . . . . . . . 6875 1 488 . 1 1 63 63 TYR C C 13 173.79 0.01 . 1 . . . . . . . . 6875 1 489 . 1 1 63 63 TYR HB2 H 1 3.14 0.01 . 2 . . . . . . . . 6875 1 490 . 1 1 63 63 TYR HB3 H 1 2.81 0.01 . 2 . . . . . . . . 6875 1 491 . 1 1 63 63 TYR HD1 H 1 7.10 0.01 . 1 . . . . . . . . 6875 1 492 . 1 1 63 63 TYR HD2 H 1 7.10 0.01 . 1 . . . . . . . . 6875 1 493 . 1 1 63 63 TYR HE1 H 1 6.54 0.01 . 1 . . . . . . . . 6875 1 494 . 1 1 63 63 TYR HE2 H 1 6.54 0.01 . 1 . . . . . . . . 6875 1 495 . 1 1 64 64 LEU H H 1 9.26 0.01 . 1 . . . . . . . . 6875 1 496 . 1 1 64 64 LEU N N 15 123.28 0.01 . 1 . . . . . . . . 6875 1 497 . 1 1 64 64 LEU CA C 13 53.09 0.01 . 1 . . . . . . . . 6875 1 498 . 1 1 64 64 LEU HA H 1 4.12 0.01 . 1 . . . . . . . . 6875 1 499 . 1 1 64 64 LEU C C 13 172.32 0.01 . 1 . . . . . . . . 6875 1 500 . 1 1 64 64 LEU HB2 H 1 1.96 0.01 . 2 . . . . . . . . 6875 1 501 . 1 1 64 64 LEU HB3 H 1 1.02 0.01 . 2 . . . . . . . . 6875 1 502 . 1 1 64 64 LEU HD11 H 1 0.18 0.01 . 2 . . . . . . . . 6875 1 503 . 1 1 64 64 LEU HD12 H 1 0.18 0.01 . 2 . . . . . . . . 6875 1 504 . 1 1 64 64 LEU HD13 H 1 0.18 0.01 . 2 . . . . . . . . 6875 1 505 . 1 1 64 64 LEU HG H 1 1.62 0.01 . 1 . . . . . . . . 6875 1 506 . 1 1 65 65 ALA H H 1 8.76 0.01 . 1 . . . . . . . . 6875 1 507 . 1 1 65 65 ALA N N 15 126.66 0.01 . 1 . . . . . . . . 6875 1 508 . 1 1 65 65 ALA CA C 13 48.36 0.01 . 1 . . . . . . . . 6875 1 509 . 1 1 65 65 ALA HA H 1 5.12 0.01 . 1 . . . . . . . . 6875 1 510 . 1 1 65 65 ALA C C 13 172.70 0.01 . 1 . . . . . . . . 6875 1 511 . 1 1 65 65 ALA HB1 H 1 0.60 0.01 . 1 . . . . . . . . 6875 1 512 . 1 1 65 65 ALA HB2 H 1 0.60 0.01 . 1 . . . . . . . . 6875 1 513 . 1 1 65 65 ALA HB3 H 1 0.60 0.01 . 1 . . . . . . . . 6875 1 514 . 1 1 66 66 MET H H 1 7.64 0.01 . 1 . . . . . . . . 6875 1 515 . 1 1 66 66 MET N N 15 116.59 0.01 . 1 . . . . . . . . 6875 1 516 . 1 1 66 66 MET CA C 13 52.23 0.01 . 1 . . . . . . . . 6875 1 517 . 1 1 66 66 MET HA H 1 5.51 0.01 . 1 . . . . . . . . 6875 1 518 . 1 1 66 66 MET C C 13 173.70 0.01 . 1 . . . . . . . . 6875 1 519 . 1 1 66 66 MET HB2 H 1 2.52 0.01 . 2 . . . . . . . . 6875 1 520 . 1 1 66 66 MET HB3 H 1 2.43 0.01 . 2 . . . . . . . . 6875 1 521 . 1 1 66 66 MET HG2 H 1 2.63 0.01 . 2 . . . . . . . . 6875 1 522 . 1 1 66 66 MET HG3 H 1 2.19 0.01 . 2 . . . . . . . . 6875 1 523 . 1 1 67 67 ASP H H 1 9.24 0.01 . 1 . . . . . . . . 6875 1 524 . 1 1 67 67 ASP N N 15 127.89 0.01 . 1 . . . . . . . . 6875 1 525 . 1 1 67 67 ASP CA C 13 51.48 0.01 . 1 . . . . . . . . 6875 1 526 . 1 1 67 67 ASP HA H 1 5.04 0.01 . 1 . . . . . . . . 6875 1 527 . 1 1 67 67 ASP C C 13 175.79 0.01 . 1 . . . . . . . . 6875 1 528 . 1 1 67 67 ASP HB2 H 1 3.56 0.01 . 1 . . . . . . . . 6875 1 529 . 1 1 67 67 ASP HB3 H 1 2.85 0.01 . 1 . . . . . . . . 6875 1 530 . 1 1 68 68 THR H H 1 8.04 0.01 . 1 . . . . . . . . 6875 1 531 . 1 1 68 68 THR N N 15 106.65 0.01 . 1 . . . . . . . . 6875 1 532 . 1 1 68 68 THR CA C 13 62.55 0.01 . 1 . . . . . . . . 6875 1 533 . 1 1 68 68 THR HA H 1 4.17 0.01 . 1 . . . . . . . . 6875 1 534 . 1 1 68 68 THR C C 13 172.59 0.01 . 1 . . . . . . . . 6875 1 535 . 1 1 68 68 THR HB H 1 4.54 0.01 . 1 . . . . . . . . 6875 1 536 . 1 1 68 68 THR HG21 H 1 1.48 0.01 . 1 . . . . . . . . 6875 1 537 . 1 1 68 68 THR HG22 H 1 1.48 0.01 . 1 . . . . . . . . 6875 1 538 . 1 1 68 68 THR HG23 H 1 1.48 0.01 . 1 . . . . . . . . 6875 1 539 . 1 1 69 69 ASP H H 1 8.50 0.01 . 1 . . . . . . . . 6875 1 540 . 1 1 69 69 ASP N N 15 119.61 0.01 . 1 . . . . . . . . 6875 1 541 . 1 1 69 69 ASP CA C 13 51.83 0.01 . 1 . . . . . . . . 6875 1 542 . 1 1 69 69 ASP HA H 1 4.96 0.01 . 1 . . . . . . . . 6875 1 543 . 1 1 69 69 ASP C C 13 174.59 0.01 . 1 . . . . . . . . 6875 1 544 . 1 1 69 69 ASP HB2 H 1 2.75 0.01 . 2 . . . . . . . . 6875 1 545 . 1 1 70 70 GLY H H 1 8.37 0.01 . 1 . . . . . . . . 6875 1 546 . 1 1 70 70 GLY N N 15 109.17 0.01 . 1 . . . . . . . . 6875 1 547 . 1 1 70 70 GLY CA C 13 42.62 0.01 . 1 . . . . . . . . 6875 1 548 . 1 1 70 70 GLY HA2 H 1 3.64 0.01 . 1 . . . . . . . . 6875 1 549 . 1 1 70 70 GLY HA3 H 1 3.30 0.01 . 1 . . . . . . . . 6875 1 550 . 1 1 70 70 GLY C C 13 171.30 0.01 . 1 . . . . . . . . 6875 1 551 . 1 1 71 71 LEU H H 1 8.77 0.01 . 1 . . . . . . . . 6875 1 552 . 1 1 71 71 LEU N N 15 123.86 0.01 . 1 . . . . . . . . 6875 1 553 . 1 1 71 71 LEU CA C 13 52.13 0.01 . 1 . . . . . . . . 6875 1 554 . 1 1 71 71 LEU HA H 1 4.46 0.01 . 1 . . . . . . . . 6875 1 555 . 1 1 71 71 LEU C C 13 174.34 0.01 . 1 . . . . . . . . 6875 1 556 . 1 1 71 71 LEU HB2 H 1 2.09 0.01 . 2 . . . . . . . . 6875 1 557 . 1 1 71 71 LEU HB3 H 1 1.53 0.01 . 2 . . . . . . . . 6875 1 558 . 1 1 71 71 LEU HD11 H 1 1.02 0.01 . 2 . . . . . . . . 6875 1 559 . 1 1 71 71 LEU HD12 H 1 1.02 0.01 . 2 . . . . . . . . 6875 1 560 . 1 1 71 71 LEU HD13 H 1 1.02 0.01 . 2 . . . . . . . . 6875 1 561 . 1 1 71 71 LEU HD21 H 1 0.93 0.01 . 2 . . . . . . . . 6875 1 562 . 1 1 71 71 LEU HD22 H 1 0.93 0.01 . 2 . . . . . . . . 6875 1 563 . 1 1 71 71 LEU HD23 H 1 0.93 0.01 . 2 . . . . . . . . 6875 1 564 . 1 1 71 71 LEU HG H 1 1.76 0.01 . 1 . . . . . . . . 6875 1 565 . 1 1 72 72 LEU H H 1 7.28 0.01 . 1 . . . . . . . . 6875 1 566 . 1 1 72 72 LEU N N 15 124.14 0.01 . 1 . . . . . . . . 6875 1 567 . 1 1 72 72 LEU CA C 13 51.48 0.01 . 1 . . . . . . . . 6875 1 568 . 1 1 72 72 LEU HA H 1 5.73 0.01 . 1 . . . . . . . . 6875 1 569 . 1 1 72 72 LEU C C 13 173.91 0.01 . 1 . . . . . . . . 6875 1 570 . 1 1 72 72 LEU HB2 H 1 1.91 0.01 . 2 . . . . . . . . 6875 1 571 . 1 1 72 72 LEU HB3 H 1 1.44 0.01 . 2 . . . . . . . . 6875 1 572 . 1 1 72 72 LEU HD11 H 1 1.09 0.01 . 2 . . . . . . . . 6875 1 573 . 1 1 72 72 LEU HD12 H 1 1.09 0.01 . 2 . . . . . . . . 6875 1 574 . 1 1 72 72 LEU HD13 H 1 1.09 0.01 . 2 . . . . . . . . 6875 1 575 . 1 1 72 72 LEU HD21 H 1 1.02 0.01 . 2 . . . . . . . . 6875 1 576 . 1 1 72 72 LEU HD22 H 1 1.02 0.01 . 2 . . . . . . . . 6875 1 577 . 1 1 72 72 LEU HD23 H 1 1.02 0.01 . 2 . . . . . . . . 6875 1 578 . 1 1 72 72 LEU HG H 1 2.22 0.01 . 1 . . . . . . . . 6875 1 579 . 1 1 73 73 TYR H H 1 9.37 0.01 . 1 . . . . . . . . 6875 1 580 . 1 1 73 73 TYR N N 15 120.18 0.01 . 1 . . . . . . . . 6875 1 581 . 1 1 73 73 TYR CA C 13 53.89 0.01 . 1 . . . . . . . . 6875 1 582 . 1 1 73 73 TYR HA H 1 5.01 0.01 . 1 . . . . . . . . 6875 1 583 . 1 1 73 73 TYR C C 13 169.65 0.01 . 1 . . . . . . . . 6875 1 584 . 1 1 73 73 TYR HB2 H 1 3.10 0.01 . 2 . . . . . . . . 6875 1 585 . 1 1 73 73 TYR HD1 H 1 7.14 0.01 . 1 . . . . . . . . 6875 1 586 . 1 1 73 73 TYR HD2 H 1 7.14 0.01 . 1 . . . . . . . . 6875 1 587 . 1 1 73 73 TYR HE1 H 1 6.57 0.01 . 1 . . . . . . . . 6875 1 588 . 1 1 73 73 TYR HE2 H 1 6.57 0.01 . 1 . . . . . . . . 6875 1 589 . 1 1 74 74 GLY H H 1 9.04 0.01 . 1 . . . . . . . . 6875 1 590 . 1 1 74 74 GLY N N 15 105.28 0.01 . 1 . . . . . . . . 6875 1 591 . 1 1 74 74 GLY CA C 13 41.46 0.01 . 1 . . . . . . . . 6875 1 592 . 1 1 74 74 GLY HA2 H 1 4.63 0.01 . 2 . . . . . . . . 6875 1 593 . 1 1 74 74 GLY C C 13 170.47 0.01 . 1 . . . . . . . . 6875 1 594 . 1 1 75 75 SER H H 1 9.73 0.01 . 1 . . . . . . . . 6875 1 595 . 1 1 75 75 SER N N 15 119.39 0.01 . 1 . . . . . . . . 6875 1 596 . 1 1 75 75 SER CA C 13 53.54 0.01 . 1 . . . . . . . . 6875 1 597 . 1 1 75 75 SER HA H 1 4.99 0.01 . 1 . . . . . . . . 6875 1 598 . 1 1 75 75 SER C C 13 174.25 0.01 . 1 . . . . . . . . 6875 1 599 . 1 1 75 75 SER HB2 H 1 3.90 0.01 . 2 . . . . . . . . 6875 1 600 . 1 1 75 75 SER HB3 H 1 3.53 0.01 . 2 . . . . . . . . 6875 1 601 . 1 1 76 76 GLN H H 1 9.43 0.01 . 1 . . . . . . . . 6875 1 602 . 1 1 76 76 GLN N N 15 127.02 0.01 . 1 . . . . . . . . 6875 1 603 . 1 1 76 76 GLN CA C 13 56.21 0.01 . 1 . . . . . . . . 6875 1 604 . 1 1 76 76 GLN HA H 1 4.27 0.01 . 1 . . . . . . . . 6875 1 605 . 1 1 76 76 GLN C C 13 173.22 0.01 . 1 . . . . . . . . 6875 1 606 . 1 1 76 76 GLN HB2 H 1 2.33 0.01 . 2 . . . . . . . . 6875 1 607 . 1 1 76 76 GLN HB3 H 1 2.20 0.01 . 2 . . . . . . . . 6875 1 608 . 1 1 76 76 GLN HG2 H 1 2.63 0.01 . 2 . . . . . . . . 6875 1 609 . 1 1 76 76 GLN HG3 H 1 2.54 0.01 . 2 . . . . . . . . 6875 1 610 . 1 1 76 76 GLN NE2 N 15 112.19 0.01 . 1 . . . . . . . . 6875 1 611 . 1 1 76 76 GLN HE21 H 1 7.62 0.01 . 2 . . . . . . . . 6875 1 612 . 1 1 76 76 GLN HE22 H 1 6.98 0.01 . 2 . . . . . . . . 6875 1 613 . 1 1 77 77 THR H H 1 7.64 0.01 . 1 . . . . . . . . 6875 1 614 . 1 1 77 77 THR N N 15 107.88 0.01 . 1 . . . . . . . . 6875 1 615 . 1 1 77 77 THR CA C 13 55.35 0.01 . 1 . . . . . . . . 6875 1 616 . 1 1 77 77 THR HA H 1 4.85 0.01 . 1 . . . . . . . . 6875 1 617 . 1 1 77 77 THR HB H 1 4.11 0.01 . 1 . . . . . . . . 6875 1 618 . 1 1 77 77 THR HG21 H 1 1.20 0.01 . 1 . . . . . . . . 6875 1 619 . 1 1 77 77 THR HG22 H 1 1.20 0.01 . 1 . . . . . . . . 6875 1 620 . 1 1 77 77 THR HG23 H 1 1.20 0.01 . 1 . . . . . . . . 6875 1 621 . 1 1 78 78 PRO CA C 13 59.93 0.01 . 1 . . . . . . . . 6875 1 622 . 1 1 78 78 PRO HA H 1 4.18 0.01 . 1 . . . . . . . . 6875 1 623 . 1 1 78 78 PRO C C 13 172.92 0.01 . 1 . . . . . . . . 6875 1 624 . 1 1 78 78 PRO HB2 H 1 1.83 0.01 . 2 . . . . . . . . 6875 1 625 . 1 1 78 78 PRO HB3 H 1 0.31 0.01 . 2 . . . . . . . . 6875 1 626 . 1 1 78 78 PRO HG2 H 1 1.44 0.01 . 2 . . . . . . . . 6875 1 627 . 1 1 78 78 PRO HD2 H 1 3.64 0.01 . 1 . . . . . . . . 6875 1 628 . 1 1 78 78 PRO HD3 H 1 3.45 0.01 . 1 . . . . . . . . 6875 1 629 . 1 1 79 79 ASN H H 1 7.45 0.01 . 1 . . . . . . . . 6875 1 630 . 1 1 79 79 ASN N N 15 118.90 0.01 . 1 . . . . . . . . 6875 1 631 . 1 1 79 79 ASN CA C 13 49.92 0.01 . 1 . . . . . . . . 6875 1 632 . 1 1 79 79 ASN HB2 H 1 3.19 0.01 . 2 . . . . . . . . 6875 1 633 . 1 1 79 79 ASN HB3 H 1 2.97 0.01 . 2 . . . . . . . . 6875 1 634 . 1 1 80 80 GLU H H 1 9.03 0.01 . 1 . . . . . . . . 6875 1 635 . 1 1 80 80 GLU HA H 1 4.14 0.01 . 1 . . . . . . . . 6875 1 636 . 1 1 80 80 GLU HB2 H 1 2.27 0.01 . 2 . . . . . . . . 6875 1 637 . 1 1 80 80 GLU HB3 H 1 2.12 0.01 . 2 . . . . . . . . 6875 1 638 . 1 1 80 80 GLU HG2 H 1 2.37 0.01 . 2 . . . . . . . . 6875 1 639 . 1 1 81 81 GLU H H 1 8.70 0.01 . 1 . . . . . . . . 6875 1 640 . 1 1 81 81 GLU N N 15 118.96 0.01 . 1 . . . . . . . . 6875 1 641 . 1 1 81 81 GLU CA C 13 52.13 0.01 . 1 . . . . . . . . 6875 1 642 . 1 1 81 81 GLU HA H 1 4.46 0.01 . 1 . . . . . . . . 6875 1 643 . 1 1 81 81 GLU C C 13 173.80 0.01 . 1 . . . . . . . . 6875 1 644 . 1 1 81 81 GLU HB2 H 1 2.52 0.01 . 1 . . . . . . . . 6875 1 645 . 1 1 81 81 GLU HB3 H 1 2.42 0.01 . 1 . . . . . . . . 6875 1 646 . 1 1 81 81 GLU HG2 H 1 2.62 0.01 . 2 . . . . . . . . 6875 1 647 . 1 1 81 81 GLU HG3 H 1 2.29 0.01 . 2 . . . . . . . . 6875 1 648 . 1 1 82 82 CYS H H 1 7.84 0.01 . 1 . . . . . . . . 6875 1 649 . 1 1 82 82 CYS N N 15 113.20 0.01 . 1 . . . . . . . . 6875 1 650 . 1 1 82 82 CYS CA C 13 55.65 0.01 . 1 . . . . . . . . 6875 1 651 . 1 1 82 82 CYS HA H 1 5.43 0.01 . 1 . . . . . . . . 6875 1 652 . 1 1 82 82 CYS C C 13 170.80 0.01 . 1 . . . . . . . . 6875 1 653 . 1 1 82 82 CYS HB2 H 1 3.70 0.01 . 2 . . . . . . . . 6875 1 654 . 1 1 82 82 CYS HB3 H 1 3.30 0.01 . 2 . . . . . . . . 6875 1 655 . 1 1 83 83 LEU H H 1 6.33 0.01 . 1 . . . . . . . . 6875 1 656 . 1 1 83 83 LEU N N 15 117.81 0.01 . 1 . . . . . . . . 6875 1 657 . 1 1 83 83 LEU CA C 13 51.78 0.01 . 1 . . . . . . . . 6875 1 658 . 1 1 83 83 LEU HA H 1 4.54 0.01 . 1 . . . . . . . . 6875 1 659 . 1 1 83 83 LEU C C 13 173.82 0.01 . 1 . . . . . . . . 6875 1 660 . 1 1 83 83 LEU HB2 H 1 1.39 0.01 . 2 . . . . . . . . 6875 1 661 . 1 1 83 83 LEU HB3 H 1 1.17 0.01 . 2 . . . . . . . . 6875 1 662 . 1 1 83 83 LEU HD11 H 1 0.61 0.01 . 2 . . . . . . . . 6875 1 663 . 1 1 83 83 LEU HD12 H 1 0.61 0.01 . 2 . . . . . . . . 6875 1 664 . 1 1 83 83 LEU HD13 H 1 0.61 0.01 . 2 . . . . . . . . 6875 1 665 . 1 1 83 83 LEU HD21 H 1 0.39 0.01 . 2 . . . . . . . . 6875 1 666 . 1 1 83 83 LEU HD22 H 1 0.39 0.01 . 2 . . . . . . . . 6875 1 667 . 1 1 83 83 LEU HD23 H 1 0.39 0.01 . 2 . . . . . . . . 6875 1 668 . 1 1 83 83 LEU HG H 1 1.25 0.01 . 1 . . . . . . . . 6875 1 669 . 1 1 84 84 PHE H H 1 9.19 0.01 . 1 . . . . . . . . 6875 1 670 . 1 1 84 84 PHE N N 15 122.06 0.01 . 1 . . . . . . . . 6875 1 671 . 1 1 84 84 PHE CA C 13 54.90 0.01 . 1 . . . . . . . . 6875 1 672 . 1 1 84 84 PHE HA H 1 5.13 0.01 . 1 . . . . . . . . 6875 1 673 . 1 1 84 84 PHE C C 13 171.81 0.01 . 1 . . . . . . . . 6875 1 674 . 1 1 84 84 PHE HB2 H 1 2.93 0.01 . 1 . . . . . . . . 6875 1 675 . 1 1 84 84 PHE HB3 H 1 2.79 0.01 . 1 . . . . . . . . 6875 1 676 . 1 1 84 84 PHE HD1 H 1 7.04 0.01 . 1 . . . . . . . . 6875 1 677 . 1 1 84 84 PHE HD2 H 1 7.04 0.01 . 1 . . . . . . . . 6875 1 678 . 1 1 84 84 PHE HE1 H 1 7.15 0.01 . 1 . . . . . . . . 6875 1 679 . 1 1 84 84 PHE HE2 H 1 7.15 0.01 . 1 . . . . . . . . 6875 1 680 . 1 1 84 84 PHE HZ H 1 6.80 0.01 . 1 . . . . . . . . 6875 1 681 . 1 1 85 85 LEU H H 1 10.07 0.01 . 1 . . . . . . . . 6875 1 682 . 1 1 85 85 LEU N N 15 121.70 0.01 . 1 . . . . . . . . 6875 1 683 . 1 1 85 85 LEU CA C 13 51.03 0.01 . 1 . . . . . . . . 6875 1 684 . 1 1 85 85 LEU HA H 1 5.20 0.01 . 1 . . . . . . . . 6875 1 685 . 1 1 85 85 LEU C C 13 173.70 0.01 . 1 . . . . . . . . 6875 1 686 . 1 1 85 85 LEU HB2 H 1 1.90 0.01 . 2 . . . . . . . . 6875 1 687 . 1 1 85 85 LEU HD11 H 1 0.86 0.01 . 2 . . . . . . . . 6875 1 688 . 1 1 85 85 LEU HD12 H 1 0.86 0.01 . 2 . . . . . . . . 6875 1 689 . 1 1 85 85 LEU HD13 H 1 0.86 0.01 . 2 . . . . . . . . 6875 1 690 . 1 1 85 85 LEU HG H 1 1.50 0.01 . 1 . . . . . . . . 6875 1 691 . 1 1 86 86 GLU H H 1 8.31 0.01 . 1 . . . . . . . . 6875 1 692 . 1 1 86 86 GLU N N 15 125.73 0.01 . 1 . . . . . . . . 6875 1 693 . 1 1 86 86 GLU CA C 13 52.79 0.01 . 1 . . . . . . . . 6875 1 694 . 1 1 86 86 GLU HA H 1 4.78 0.01 . 1 . . . . . . . . 6875 1 695 . 1 1 86 86 GLU C C 13 173.39 0.01 . 1 . . . . . . . . 6875 1 696 . 1 1 86 86 GLU HB2 H 1 2.05 0.01 . 2 . . . . . . . . 6875 1 697 . 1 1 86 86 GLU HB3 H 1 1.77 0.01 . 2 . . . . . . . . 6875 1 698 . 1 1 86 86 GLU HG2 H 1 1.90 0.01 . 2 . . . . . . . . 6875 1 699 . 1 1 87 87 ARG H H 1 8.97 0.01 . 1 . . . . . . . . 6875 1 700 . 1 1 87 87 ARG N N 15 129.47 0.01 . 1 . . . . . . . . 6875 1 701 . 1 1 87 87 ARG CA C 13 51.98 0.01 . 1 . . . . . . . . 6875 1 702 . 1 1 87 87 ARG HA H 1 4.72 0.01 . 1 . . . . . . . . 6875 1 703 . 1 1 87 87 ARG C C 13 172.22 0.01 . 1 . . . . . . . . 6875 1 704 . 1 1 87 87 ARG HB2 H 1 1.84 0.01 . 2 . . . . . . . . 6875 1 705 . 1 1 87 87 ARG HG2 H 1 1.54 0.01 . 2 . . . . . . . . 6875 1 706 . 1 1 87 87 ARG HG3 H 1 1.48 0.01 . 2 . . . . . . . . 6875 1 707 . 1 1 87 87 ARG HD2 H 1 3.21 0.01 . 2 . . . . . . . . 6875 1 708 . 1 1 88 88 LEU H H 1 8.42 0.01 . 1 . . . . . . . . 6875 1 709 . 1 1 88 88 LEU N N 15 125.80 0.01 . 1 . . . . . . . . 6875 1 710 . 1 1 88 88 LEU CA C 13 52.38 0.01 . 1 . . . . . . . . 6875 1 711 . 1 1 88 88 LEU HA H 1 4.87 0.01 . 1 . . . . . . . . 6875 1 712 . 1 1 88 88 LEU C C 13 174.56 0.01 . 1 . . . . . . . . 6875 1 713 . 1 1 88 88 LEU HB2 H 1 1.74 0.01 . 2 . . . . . . . . 6875 1 714 . 1 1 88 88 LEU HB3 H 1 1.50 0.01 . 2 . . . . . . . . 6875 1 715 . 1 1 88 88 LEU HD11 H 1 0.88 0.01 . 2 . . . . . . . . 6875 1 716 . 1 1 88 88 LEU HD12 H 1 0.88 0.01 . 2 . . . . . . . . 6875 1 717 . 1 1 88 88 LEU HD13 H 1 0.88 0.01 . 2 . . . . . . . . 6875 1 718 . 1 1 88 88 LEU HG H 1 1.64 0.01 . 1 . . . . . . . . 6875 1 719 . 1 1 89 89 GLU H H 1 9.21 0.01 . 1 . . . . . . . . 6875 1 720 . 1 1 89 89 GLU N N 15 125.44 0.01 . 1 . . . . . . . . 6875 1 721 . 1 1 89 89 GLU CA C 13 52.13 0.01 . 1 . . . . . . . . 6875 1 722 . 1 1 89 89 GLU HB2 H 1 2.26 0.01 . 2 . . . . . . . . 6875 1 723 . 1 1 89 89 GLU HB3 H 1 1.99 0.01 . 2 . . . . . . . . 6875 1 724 . 1 1 89 89 GLU HG2 H 1 2.35 0.01 . 2 . . . . . . . . 6875 1 725 . 1 1 90 90 GLU H H 1 8.87 0.01 . 1 . . . . . . . . 6875 1 726 . 1 1 90 90 GLU N N 15 119.82 0.01 . 1 . . . . . . . . 6875 1 727 . 1 1 90 90 GLU HA H 1 4.11 0.01 . 1 . . . . . . . . 6875 1 728 . 1 1 90 90 GLU HB2 H 1 2.13 0.01 . 2 . . . . . . . . 6875 1 729 . 1 1 90 90 GLU HB3 H 1 2.06 0.01 . 2 . . . . . . . . 6875 1 730 . 1 1 90 90 GLU HG2 H 1 2.36 0.01 . 2 . . . . . . . . 6875 1 731 . 1 1 91 91 ASN H H 1 7.70 0.01 . 1 . . . . . . . . 6875 1 732 . 1 1 91 91 ASN N N 15 111.78 0.01 . 1 . . . . . . . . 6875 1 733 . 1 1 91 91 ASN HA H 1 4.33 0.01 . 1 . . . . . . . . 6875 1 734 . 1 1 91 91 ASN C C 13 172.17 0.01 . 1 . . . . . . . . 6875 1 735 . 1 1 91 91 ASN HB2 H 1 3.08 0.01 . 2 . . . . . . . . 6875 1 736 . 1 1 91 91 ASN HB3 H 1 2.97 0.01 . 2 . . . . . . . . 6875 1 737 . 1 1 92 92 HIS H H 1 8.13 0.01 . 1 . . . . . . . . 6875 1 738 . 1 1 92 92 HIS N N 15 108.74 0.01 . 1 . . . . . . . . 6875 1 739 . 1 1 92 92 HIS CA C 13 55.68 0.01 . 1 . . . . . . . . 6875 1 740 . 1 1 92 92 HIS HA H 1 4.24 0.01 . 1 . . . . . . . . 6875 1 741 . 1 1 92 92 HIS C C 13 171.32 0.01 . 1 . . . . . . . . 6875 1 742 . 1 1 92 92 HIS HB2 H 1 3.44 0.01 . 2 . . . . . . . . 6875 1 743 . 1 1 92 92 HIS HB3 H 1 3.27 0.01 . 2 . . . . . . . . 6875 1 744 . 1 1 92 92 HIS HD2 H 1 7.01 0.01 . 1 . . . . . . . . 6875 1 745 . 1 1 92 92 HIS HE1 H 1 8.53 0.01 . 1 . . . . . . . . 6875 1 746 . 1 1 93 93 TYR H H 1 7.67 0.01 . 1 . . . . . . . . 6875 1 747 . 1 1 93 93 TYR N N 15 117.45 0.01 . 1 . . . . . . . . 6875 1 748 . 1 1 93 93 TYR CA C 13 56.06 0.01 . 1 . . . . . . . . 6875 1 749 . 1 1 93 93 TYR HA H 1 4.84 0.01 . 1 . . . . . . . . 6875 1 750 . 1 1 93 93 TYR C C 13 171.96 0.01 . 1 . . . . . . . . 6875 1 751 . 1 1 93 93 TYR HB2 H 1 2.95 0.01 . 2 . . . . . . . . 6875 1 752 . 1 1 93 93 TYR HD1 H 1 7.07 0.01 . 1 . . . . . . . . 6875 1 753 . 1 1 93 93 TYR HD2 H 1 7.07 0.01 . 1 . . . . . . . . 6875 1 754 . 1 1 93 93 TYR HE1 H 1 6.84 0.01 . 1 . . . . . . . . 6875 1 755 . 1 1 93 93 TYR HE2 H 1 6.84 0.01 . 1 . . . . . . . . 6875 1 756 . 1 1 94 94 ASN H H 1 9.95 0.01 . 1 . . . . . . . . 6875 1 757 . 1 1 94 94 ASN N N 15 118.38 0.01 . 1 . . . . . . . . 6875 1 758 . 1 1 94 94 ASN CA C 13 49.86 0.01 . 1 . . . . . . . . 6875 1 759 . 1 1 94 94 ASN HA H 1 5.84 0.01 . 1 . . . . . . . . 6875 1 760 . 1 1 94 94 ASN C C 13 172.50 0.01 . 1 . . . . . . . . 6875 1 761 . 1 1 94 94 ASN HB2 H 1 2.65 0.01 . 1 . . . . . . . . 6875 1 762 . 1 1 94 94 ASN HB3 H 1 2.46 0.01 . 1 . . . . . . . . 6875 1 763 . 1 1 94 94 ASN ND2 N 15 107.01 0.01 . 1 . . . . . . . . 6875 1 764 . 1 1 94 94 ASN HD21 H 1 6.87 0.01 . 2 . . . . . . . . 6875 1 765 . 1 1 94 94 ASN HD22 H 1 6.65 0.01 . 2 . . . . . . . . 6875 1 766 . 1 1 95 95 THR H H 1 8.49 0.01 . 1 . . . . . . . . 6875 1 767 . 1 1 95 95 THR N N 15 108.09 0.01 . 1 . . . . . . . . 6875 1 768 . 1 1 95 95 THR CA C 13 57.49 0.01 . 1 . . . . . . . . 6875 1 769 . 1 1 95 95 THR HA H 1 5.11 0.01 . 1 . . . . . . . . 6875 1 770 . 1 1 95 95 THR C C 13 170.55 0.01 . 1 . . . . . . . . 6875 1 771 . 1 1 95 95 THR HB H 1 4.57 0.01 . 1 . . . . . . . . 6875 1 772 . 1 1 95 95 THR HG21 H 1 1.31 0.01 . 1 . . . . . . . . 6875 1 773 . 1 1 95 95 THR HG22 H 1 1.31 0.01 . 1 . . . . . . . . 6875 1 774 . 1 1 95 95 THR HG23 H 1 1.31 0.01 . 1 . . . . . . . . 6875 1 775 . 1 1 96 96 TYR H H 1 10.43 0.01 . 1 . . . . . . . . 6875 1 776 . 1 1 96 96 TYR N N 15 118.82 0.01 . 1 . . . . . . . . 6875 1 777 . 1 1 96 96 TYR CA C 13 54.00 0.01 . 1 . . . . . . . . 6875 1 778 . 1 1 96 96 TYR HA H 1 5.46 0.01 . 1 . . . . . . . . 6875 1 779 . 1 1 96 96 TYR C C 13 172.38 0.01 . 1 . . . . . . . . 6875 1 780 . 1 1 96 96 TYR HB2 H 1 2.48 0.01 . 2 . . . . . . . . 6875 1 781 . 1 1 96 96 TYR HD1 H 1 6.67 0.01 . 1 . . . . . . . . 6875 1 782 . 1 1 96 96 TYR HD2 H 1 6.67 0.01 . 1 . . . . . . . . 6875 1 783 . 1 1 96 96 TYR HE1 H 1 6.53 0.01 . 1 . . . . . . . . 6875 1 784 . 1 1 96 96 TYR HE2 H 1 6.53 0.01 . 1 . . . . . . . . 6875 1 785 . 1 1 97 97 ILE H H 1 8.84 0.01 . 1 . . . . . . . . 6875 1 786 . 1 1 97 97 ILE N N 15 122.49 0.01 . 1 . . . . . . . . 6875 1 787 . 1 1 97 97 ILE CA C 13 57.02 0.01 . 1 . . . . . . . . 6875 1 788 . 1 1 97 97 ILE HA H 1 4.60 0.01 . 1 . . . . . . . . 6875 1 789 . 1 1 97 97 ILE C C 13 172.98 0.01 . 1 . . . . . . . . 6875 1 790 . 1 1 97 97 ILE HB H 1 1.50 0.01 . 1 . . . . . . . . 6875 1 791 . 1 1 97 97 ILE HG21 H 1 0.66 0.01 . 1 . . . . . . . . 6875 1 792 . 1 1 97 97 ILE HG22 H 1 0.66 0.01 . 1 . . . . . . . . 6875 1 793 . 1 1 97 97 ILE HG23 H 1 0.66 0.01 . 1 . . . . . . . . 6875 1 794 . 1 1 97 97 ILE HG12 H 1 1.29 0.01 . 1 . . . . . . . . 6875 1 795 . 1 1 97 97 ILE HG13 H 1 0.02 0.01 . 1 . . . . . . . . 6875 1 796 . 1 1 97 97 ILE HD11 H 1 0.56 0.01 . 1 . . . . . . . . 6875 1 797 . 1 1 97 97 ILE HD12 H 1 0.56 0.01 . 1 . . . . . . . . 6875 1 798 . 1 1 97 97 ILE HD13 H 1 0.56 0.01 . 1 . . . . . . . . 6875 1 799 . 1 1 98 98 SER H H 1 8.29 0.01 . 1 . . . . . . . . 6875 1 800 . 1 1 98 98 SER N N 15 119.90 0.01 . 1 . . . . . . . . 6875 1 801 . 1 1 98 98 SER CA C 13 56.31 0.01 . 1 . . . . . . . . 6875 1 802 . 1 1 98 98 SER HA H 1 4.02 0.01 . 1 . . . . . . . . 6875 1 803 . 1 1 98 98 SER C C 13 172.68 0.01 . 1 . . . . . . . . 6875 1 804 . 1 1 98 98 SER HB2 H 1 3.82 0.01 . 2 . . . . . . . . 6875 1 805 . 1 1 99 99 LYS H H 1 8.11 0.01 . 1 . . . . . . . . 6875 1 806 . 1 1 99 99 LYS N N 15 129.76 0.01 . 1 . . . . . . . . 6875 1 807 . 1 1 99 99 LYS CA C 13 58.32 0.01 . 1 . . . . . . . . 6875 1 808 . 1 1 99 99 LYS HA H 1 3.77 0.01 . 1 . . . . . . . . 6875 1 809 . 1 1 99 99 LYS C C 13 177.03 0.01 . 1 . . . . . . . . 6875 1 810 . 1 1 99 99 LYS HB2 H 1 1.74 0.01 . 2 . . . . . . . . 6875 1 811 . 1 1 99 99 LYS HG2 H 1 1.19 0.01 . 2 . . . . . . . . 6875 1 812 . 1 1 99 99 LYS HD2 H 1 1.36 0.01 . 2 . . . . . . . . 6875 1 813 . 1 1 99 99 LYS HE2 H 1 2.82 0.01 . 2 . . . . . . . . 6875 1 814 . 1 1 100 100 LYS H H 1 8.73 0.01 . 1 . . . . . . . . 6875 1 815 . 1 1 100 100 LYS N N 15 120.40 0.01 . 1 . . . . . . . . 6875 1 816 . 1 1 100 100 LYS CA C 13 56.21 0.01 . 1 . . . . . . . . 6875 1 817 . 1 1 100 100 LYS C C 13 174.93 0.01 . 1 . . . . . . . . 6875 1 818 . 1 1 100 100 LYS HB2 H 1 1.31 0.01 . 2 . . . . . . . . 6875 1 819 . 1 1 100 100 LYS HG2 H 1 0.93 0.01 . 2 . . . . . . . . 6875 1 820 . 1 1 100 100 LYS HG3 H 1 0.42 0.01 . 2 . . . . . . . . 6875 1 821 . 1 1 100 100 LYS HD2 H 1 1.44 0.01 . 2 . . . . . . . . 6875 1 822 . 1 1 100 100 LYS HE2 H 1 2.92 0.01 . 2 . . . . . . . . 6875 1 823 . 1 1 100 100 LYS HE3 H 1 2.81 0.01 . 2 . . . . . . . . 6875 1 824 . 1 1 101 101 HIS H H 1 7.42 0.01 . 1 . . . . . . . . 6875 1 825 . 1 1 101 101 HIS N N 15 115.29 0.01 . 1 . . . . . . . . 6875 1 826 . 1 1 101 101 HIS CA C 13 51.63 0.01 . 1 . . . . . . . . 6875 1 827 . 1 1 101 101 HIS HA H 1 4.55 0.01 . 1 . . . . . . . . 6875 1 828 . 1 1 101 101 HIS C C 13 174.42 0.01 . 1 . . . . . . . . 6875 1 829 . 1 1 101 101 HIS HB2 H 1 2.52 0.01 . 2 . . . . . . . . 6875 1 830 . 1 1 101 101 HIS HE1 H 1 6.98 0.01 . 1 . . . . . . . . 6875 1 831 . 1 1 102 102 ALA H H 1 7.23 0.01 . 1 . . . . . . . . 6875 1 832 . 1 1 102 102 ALA N N 15 125.08 0.01 . 1 . . . . . . . . 6875 1 833 . 1 1 102 102 ALA CA C 13 53.94 0.01 . 1 . . . . . . . . 6875 1 834 . 1 1 102 102 ALA HA H 1 3.80 0.01 . 1 . . . . . . . . 6875 1 835 . 1 1 102 102 ALA C C 13 178.79 0.01 . 1 . . . . . . . . 6875 1 836 . 1 1 102 102 ALA HB1 H 1 1.45 0.01 . 1 . . . . . . . . 6875 1 837 . 1 1 102 102 ALA HB2 H 1 1.45 0.01 . 1 . . . . . . . . 6875 1 838 . 1 1 102 102 ALA HB3 H 1 1.45 0.01 . 1 . . . . . . . . 6875 1 839 . 1 1 103 103 GLU H H 1 8.93 0.01 . 1 . . . . . . . . 6875 1 840 . 1 1 103 103 GLU N N 15 117.46 0.01 . 1 . . . . . . . . 6875 1 841 . 1 1 103 103 GLU CA C 13 56.06 0.01 . 1 . . . . . . . . 6875 1 842 . 1 1 103 103 GLU HA H 1 4.06 0.01 . 1 . . . . . . . . 6875 1 843 . 1 1 103 103 GLU C C 13 174.81 0.01 . 1 . . . . . . . . 6875 1 844 . 1 1 103 103 GLU HB2 H 1 1.95 0.01 . 1 . . . . . . . . 6875 1 845 . 1 1 103 103 GLU HG2 H 1 2.29 0.01 . 2 . . . . . . . . 6875 1 846 . 1 1 103 103 GLU HG3 H 1 2.17 0.01 . 2 . . . . . . . . 6875 1 847 . 1 1 104 104 LYS H H 1 7.36 0.01 . 1 . . . . . . . . 6875 1 848 . 1 1 104 104 LYS N N 15 116.23 0.01 . 1 . . . . . . . . 6875 1 849 . 1 1 104 104 LYS CA C 13 52.99 0.01 . 1 . . . . . . . . 6875 1 850 . 1 1 104 104 LYS HA H 1 4.20 0.01 . 1 . . . . . . . . 6875 1 851 . 1 1 104 104 LYS C C 13 173.44 0.01 . 1 . . . . . . . . 6875 1 852 . 1 1 104 104 LYS HB2 H 1 1.12 0.01 . 2 . . . . . . . . 6875 1 853 . 1 1 104 104 LYS HB3 H 1 0.69 0.01 . 2 . . . . . . . . 6875 1 854 . 1 1 104 104 LYS HG2 H 1 0.90 0.01 . 2 . . . . . . . . 6875 1 855 . 1 1 104 104 LYS HD2 H 1 1.27 0.01 . 2 . . . . . . . . 6875 1 856 . 1 1 104 104 LYS HE2 H 1 2.52 0.01 . 2 . . . . . . . . 6875 1 857 . 1 1 104 104 LYS HE3 H 1 2.40 0.01 . 2 . . . . . . . . 6875 1 858 . 1 1 105 105 ASN H H 1 7.97 0.01 . 1 . . . . . . . . 6875 1 859 . 1 1 105 105 ASN N N 15 112.91 0.01 . 1 . . . . . . . . 6875 1 860 . 1 1 105 105 ASN CA C 13 52.13 0.01 . 1 . . . . . . . . 6875 1 861 . 1 1 105 105 ASN HA H 1 3.76 0.01 . 1 . . . . . . . . 6875 1 862 . 1 1 105 105 ASN C C 13 170.56 0.01 . 1 . . . . . . . . 6875 1 863 . 1 1 105 105 ASN HB2 H 1 3.01 0.01 . 2 . . . . . . . . 6875 1 864 . 1 1 105 105 ASN HB3 H 1 2.88 0.01 . 2 . . . . . . . . 6875 1 865 . 1 1 105 105 ASN ND2 N 15 112.91 0.01 . 1 . . . . . . . . 6875 1 866 . 1 1 105 105 ASN HD21 H 1 7.45 0.01 . 2 . . . . . . . . 6875 1 867 . 1 1 105 105 ASN HD22 H 1 6.74 0.01 . 2 . . . . . . . . 6875 1 868 . 1 1 106 106 TRP H H 1 6.36 0.01 . 1 . . . . . . . . 6875 1 869 . 1 1 106 106 TRP N N 15 115.72 0.01 . 1 . . . . . . . . 6875 1 870 . 1 1 106 106 TRP CA C 13 52.89 0.01 . 1 . . . . . . . . 6875 1 871 . 1 1 106 106 TRP HA H 1 4.83 0.01 . 1 . . . . . . . . 6875 1 872 . 1 1 106 106 TRP C C 13 171.48 0.01 . 1 . . . . . . . . 6875 1 873 . 1 1 106 106 TRP HB2 H 1 3.15 0.01 . 1 . . . . . . . . 6875 1 874 . 1 1 106 106 TRP HB3 H 1 2.93 0.01 . 1 . . . . . . . . 6875 1 875 . 1 1 106 106 TRP HD1 H 1 6.85 0.01 . 1 . . . . . . . . 6875 1 876 . 1 1 106 106 TRP HE1 H 1 10.39 0.01 . 1 . . . . . . . . 6875 1 877 . 1 1 106 106 TRP HE3 H 1 7.36 0.01 . 1 . . . . . . . . 6875 1 878 . 1 1 106 106 TRP HZ2 H 1 7.40 0.01 . 1 . . . . . . . . 6875 1 879 . 1 1 106 106 TRP HZ3 H 1 6.19 0.01 . 1 . . . . . . . . 6875 1 880 . 1 1 106 106 TRP HH2 H 1 7.07 0.01 . 1 . . . . . . . . 6875 1 881 . 1 1 107 107 PHE H H 1 8.03 0.01 . 1 . . . . . . . . 6875 1 882 . 1 1 107 107 PHE N N 15 123.50 0.01 . 1 . . . . . . . . 6875 1 883 . 1 1 107 107 PHE CA C 13 55.50 0.01 . 1 . . . . . . . . 6875 1 884 . 1 1 107 107 PHE HA H 1 5.35 0.01 . 1 . . . . . . . . 6875 1 885 . 1 1 107 107 PHE C C 13 175.05 0.01 . 1 . . . . . . . . 6875 1 886 . 1 1 107 107 PHE HB2 H 1 3.43 0.01 . 2 . . . . . . . . 6875 1 887 . 1 1 107 107 PHE HB3 H 1 2.70 0.01 . 2 . . . . . . . . 6875 1 888 . 1 1 107 107 PHE HD1 H 1 7.47 0.01 . 1 . . . . . . . . 6875 1 889 . 1 1 107 107 PHE HD2 H 1 7.47 0.01 . 1 . . . . . . . . 6875 1 890 . 1 1 107 107 PHE HE1 H 1 7.22 0.01 . 1 . . . . . . . . 6875 1 891 . 1 1 107 107 PHE HE2 H 1 7.22 0.01 . 1 . . . . . . . . 6875 1 892 . 1 1 107 107 PHE HZ H 1 6.97 0.01 . 1 . . . . . . . . 6875 1 893 . 1 1 108 108 VAL H H 1 8.63 0.01 . 1 . . . . . . . . 6875 1 894 . 1 1 108 108 VAL N N 15 119.97 0.01 . 1 . . . . . . . . 6875 1 895 . 1 1 108 108 VAL CA C 13 61.04 0.01 . 1 . . . . . . . . 6875 1 896 . 1 1 108 108 VAL HA H 1 3.90 0.01 . 1 . . . . . . . . 6875 1 897 . 1 1 108 108 VAL C C 13 174.19 0.01 . 1 . . . . . . . . 6875 1 898 . 1 1 108 108 VAL HB H 1 2.06 0.01 . 1 . . . . . . . . 6875 1 899 . 1 1 108 108 VAL HG11 H 1 0.49 0.01 . 2 . . . . . . . . 6875 1 900 . 1 1 108 108 VAL HG12 H 1 0.49 0.01 . 2 . . . . . . . . 6875 1 901 . 1 1 108 108 VAL HG13 H 1 0.49 0.01 . 2 . . . . . . . . 6875 1 902 . 1 1 109 109 GLY H H 1 9.16 0.01 . 1 . . . . . . . . 6875 1 903 . 1 1 109 109 GLY N N 15 114.71 0.01 . 1 . . . . . . . . 6875 1 904 . 1 1 109 109 GLY CA C 13 43.63 0.01 . 1 . . . . . . . . 6875 1 905 . 1 1 109 109 GLY HA2 H 1 5.25 0.01 . 2 . . . . . . . . 6875 1 906 . 1 1 109 109 GLY HA3 H 1 3.19 0.01 . 2 . . . . . . . . 6875 1 907 . 1 1 109 109 GLY C C 13 169.18 0.01 . 1 . . . . . . . . 6875 1 908 . 1 1 110 110 LEU H H 1 8.19 0.01 . 1 . . . . . . . . 6875 1 909 . 1 1 110 110 LEU CA C 13 51.03 0.01 . 1 . . . . . . . . 6875 1 910 . 1 1 110 110 LEU HA H 1 5.01 0.01 . 1 . . . . . . . . 6875 1 911 . 1 1 110 110 LEU C C 13 174.17 0.01 . 1 . . . . . . . . 6875 1 912 . 1 1 110 110 LEU HB2 H 1 2.26 0.01 . 2 . . . . . . . . 6875 1 913 . 1 1 110 110 LEU HD11 H 1 0.77 0.01 . 2 . . . . . . . . 6875 1 914 . 1 1 110 110 LEU HD12 H 1 0.77 0.01 . 2 . . . . . . . . 6875 1 915 . 1 1 110 110 LEU HD13 H 1 0.77 0.01 . 2 . . . . . . . . 6875 1 916 . 1 1 110 110 LEU HD21 H 1 0.63 0.01 . 2 . . . . . . . . 6875 1 917 . 1 1 110 110 LEU HD22 H 1 0.63 0.01 . 2 . . . . . . . . 6875 1 918 . 1 1 110 110 LEU HD23 H 1 0.63 0.01 . 2 . . . . . . . . 6875 1 919 . 1 1 110 110 LEU HG H 1 1.60 0.01 . 1 . . . . . . . . 6875 1 920 . 1 1 111 111 LYS H H 1 8.90 0.01 . 1 . . . . . . . . 6875 1 921 . 1 1 111 111 LYS N N 15 117.74 0.01 . 1 . . . . . . . . 6875 1 922 . 1 1 111 111 LYS CA C 13 53.99 0.01 . 1 . . . . . . . . 6875 1 923 . 1 1 111 111 LYS HA H 1 4.26 0.01 . 1 . . . . . . . . 6875 1 924 . 1 1 111 111 LYS HB2 H 1 1.76 0.01 . 2 . . . . . . . . 6875 1 925 . 1 1 111 111 LYS HD2 H 1 1.71 0.01 . 2 . . . . . . . . 6875 1 926 . 1 1 111 111 LYS HD3 H 1 1.47 0.01 . 2 . . . . . . . . 6875 1 927 . 1 1 111 111 LYS HE2 H 1 3.07 0.01 . 2 . . . . . . . . 6875 1 928 . 1 1 112 112 LYS H H 1 8.37 0.01 . 1 . . . . . . . . 6875 1 929 . 1 1 112 112 LYS HA H 1 3.61 0.01 . 1 . . . . . . . . 6875 1 930 . 1 1 112 112 LYS HG2 H 1 1.53 0.01 . 2 . . . . . . . . 6875 1 931 . 1 1 112 112 LYS HE2 H 1 3.04 0.01 . 2 . . . . . . . . 6875 1 932 . 1 1 113 113 ASN H H 1 7.54 0.01 . 1 . . . . . . . . 6875 1 933 . 1 1 113 113 ASN N N 15 113.00 0.01 . 1 . . . . . . . . 6875 1 934 . 1 1 113 113 ASN HA H 1 4.66 0.01 . 1 . . . . . . . . 6875 1 935 . 1 1 113 113 ASN C C 13 174.56 0.01 . 1 . . . . . . . . 6875 1 936 . 1 1 113 113 ASN HB2 H 1 3.31 0.01 . 2 . . . . . . . . 6875 1 937 . 1 1 113 113 ASN HB3 H 1 2.80 0.01 . 2 . . . . . . . . 6875 1 938 . 1 1 114 114 GLY H H 1 7.82 0.01 . 1 . . . . . . . . 6875 1 939 . 1 1 114 114 GLY N N 15 109.89 0.01 . 1 . . . . . . . . 6875 1 940 . 1 1 114 114 GLY CA C 13 41.87 0.01 . 1 . . . . . . . . 6875 1 941 . 1 1 114 114 GLY HA2 H 1 2.08 0.01 . 2 . . . . . . . . 6875 1 942 . 1 1 115 115 SER H H 1 7.52 0.01 . 1 . . . . . . . . 6875 1 943 . 1 1 115 115 SER HA H 1 4.70 0.01 . 1 . . . . . . . . 6875 1 944 . 1 1 115 115 SER HB2 H 1 3.93 0.01 . 2 . . . . . . . . 6875 1 945 . 1 1 115 115 SER HB3 H 1 3.67 0.01 . 2 . . . . . . . . 6875 1 946 . 1 1 116 116 CYS H H 1 9.26 0.01 . 1 . . . . . . . . 6875 1 947 . 1 1 116 116 CYS N N 15 119.46 0.01 . 1 . . . . . . . . 6875 1 948 . 1 1 116 116 CYS CA C 13 57.87 0.01 . 1 . . . . . . . . 6875 1 949 . 1 1 116 116 CYS HA H 1 4.28 0.01 . 1 . . . . . . . . 6875 1 950 . 1 1 116 116 CYS C C 13 173.03 0.01 . 1 . . . . . . . . 6875 1 951 . 1 1 116 116 CYS HB2 H 1 3.12 0.01 . 2 . . . . . . . . 6875 1 952 . 1 1 116 116 CYS HB3 H 1 2.86 0.01 . 2 . . . . . . . . 6875 1 953 . 1 1 117 117 LYS H H 1 8.33 0.01 . 1 . . . . . . . . 6875 1 954 . 1 1 117 117 LYS N N 15 130.56 0.01 . 1 . . . . . . . . 6875 1 955 . 1 1 117 117 LYS HA H 1 4.30 0.01 . 1 . . . . . . . . 6875 1 956 . 1 1 117 117 LYS C C 13 171.11 0.01 . 1 . . . . . . . . 6875 1 957 . 1 1 117 117 LYS HB2 H 1 1.50 0.01 . 2 . . . . . . . . 6875 1 958 . 1 1 117 117 LYS HG2 H 1 1.13 0.01 . 2 . . . . . . . . 6875 1 959 . 1 1 117 117 LYS HD2 H 1 1.26 0.01 . 2 . . . . . . . . 6875 1 960 . 1 1 118 118 ARG H H 1 8.59 0.01 . 1 . . . . . . . . 6875 1 961 . 1 1 118 118 ARG N N 15 124.66 0.01 . 1 . . . . . . . . 6875 1 962 . 1 1 118 118 ARG CA C 13 54.49 0.01 . 1 . . . . . . . . 6875 1 963 . 1 1 118 118 ARG HA H 1 4.13 0.01 . 1 . . . . . . . . 6875 1 964 . 1 1 118 118 ARG C C 13 175.05 0.01 . 1 . . . . . . . . 6875 1 965 . 1 1 118 118 ARG HB2 H 1 1.55 0.01 . 2 . . . . . . . . 6875 1 966 . 1 1 118 118 ARG HD2 H 1 3.15 0.01 . 2 . . . . . . . . 6875 1 967 . 1 1 119 119 GLY H H 1 9.39 0.01 . 1 . . . . . . . . 6875 1 968 . 1 1 119 119 GLY N N 15 105.50 0.01 . 1 . . . . . . . . 6875 1 969 . 1 1 119 119 GLY CA C 13 46.01 0.01 . 1 . . . . . . . . 6875 1 970 . 1 1 119 119 GLY HA2 H 1 3.89 0.01 . 1 . . . . . . . . 6875 1 971 . 1 1 119 119 GLY HA3 H 1 3.13 0.01 . 1 . . . . . . . . 6875 1 972 . 1 1 120 120 PRO CA C 13 62.70 0.01 . 1 . . . . . . . . 6875 1 973 . 1 1 120 120 PRO HA H 1 4.35 0.01 . 1 . . . . . . . . 6875 1 974 . 1 1 120 120 PRO C C 13 174.57 0.01 . 1 . . . . . . . . 6875 1 975 . 1 1 120 120 PRO HB2 H 1 2.40 0.01 . 1 . . . . . . . . 6875 1 976 . 1 1 120 120 PRO HB3 H 1 1.90 0.01 . 1 . . . . . . . . 6875 1 977 . 1 1 120 120 PRO HG2 H 1 1.68 0.01 . 2 . . . . . . . . 6875 1 978 . 1 1 120 120 PRO HG3 H 1 1.52 0.01 . 2 . . . . . . . . 6875 1 979 . 1 1 120 120 PRO HD2 H 1 4.33 0.01 . 2 . . . . . . . . 6875 1 980 . 1 1 121 121 ARG H H 1 8.29 0.01 . 1 . . . . . . . . 6875 1 981 . 1 1 121 121 ARG N N 15 115.15 0.01 . 1 . . . . . . . . 6875 1 982 . 1 1 121 121 ARG CA C 13 52.03 0.01 . 1 . . . . . . . . 6875 1 983 . 1 1 121 121 ARG HA H 1 4.50 0.01 . 1 . . . . . . . . 6875 1 984 . 1 1 121 121 ARG C C 13 175.51 0.01 . 1 . . . . . . . . 6875 1 985 . 1 1 121 121 ARG HB2 H 1 2.05 0.01 . 2 . . . . . . . . 6875 1 986 . 1 1 121 121 ARG HB3 H 1 1.90 0.01 . 2 . . . . . . . . 6875 1 987 . 1 1 121 121 ARG HD2 H 1 3.25 0.01 . 2 . . . . . . . . 6875 1 988 . 1 1 121 121 ARG HD3 H 1 3.13 0.01 . 2 . . . . . . . . 6875 1 989 . 1 1 122 122 THR H H 1 7.85 0.01 . 1 . . . . . . . . 6875 1 990 . 1 1 122 122 THR N N 15 111.69 0.01 . 1 . . . . . . . . 6875 1 991 . 1 1 122 122 THR CA C 13 59.28 0.01 . 1 . . . . . . . . 6875 1 992 . 1 1 122 122 THR HA H 1 4.90 0.01 . 1 . . . . . . . . 6875 1 993 . 1 1 122 122 THR C C 13 171.80 0.01 . 1 . . . . . . . . 6875 1 994 . 1 1 122 122 THR HB H 1 4.06 0.01 . 1 . . . . . . . . 6875 1 995 . 1 1 122 122 THR HG1 H 1 6.32 0.01 . 1 . . . . . . . . 6875 1 996 . 1 1 122 122 THR HG21 H 1 1.13 0.01 . 1 . . . . . . . . 6875 1 997 . 1 1 122 122 THR HG22 H 1 1.13 0.01 . 1 . . . . . . . . 6875 1 998 . 1 1 122 122 THR HG23 H 1 1.13 0.01 . 1 . . . . . . . . 6875 1 999 . 1 1 123 123 HIS H H 1 6.62 0.01 . 1 . . . . . . . . 6875 1 1000 . 1 1 123 123 HIS N N 15 112.42 0.01 . 1 . . . . . . . . 6875 1 1001 . 1 1 123 123 HIS CA C 13 53.88 0.01 . 1 . . . . . . . . 6875 1 1002 . 1 1 123 123 HIS HA H 1 4.90 0.01 . 1 . . . . . . . . 6875 1 1003 . 1 1 123 123 HIS C C 13 170.51 0.01 . 1 . . . . . . . . 6875 1 1004 . 1 1 123 123 HIS HB2 H 1 3.20 0.01 . 2 . . . . . . . . 6875 1 1005 . 1 1 124 124 TYR H H 1 9.04 0.01 . 1 . . . . . . . . 6875 1 1006 . 1 1 124 124 TYR N N 15 123.57 0.01 . 1 . . . . . . . . 6875 1 1007 . 1 1 124 124 TYR CA C 13 58.55 0.01 . 1 . . . . . . . . 6875 1 1008 . 1 1 124 124 TYR HA H 1 3.88 0.01 . 1 . . . . . . . . 6875 1 1009 . 1 1 124 124 TYR C C 13 174.31 0.01 . 1 . . . . . . . . 6875 1 1010 . 1 1 124 124 TYR HB2 H 1 3.10 0.01 . 2 . . . . . . . . 6875 1 1011 . 1 1 124 124 TYR HB3 H 1 2.92 0.01 . 2 . . . . . . . . 6875 1 1012 . 1 1 124 124 TYR HD1 H 1 7.09 0.01 . 1 . . . . . . . . 6875 1 1013 . 1 1 124 124 TYR HD2 H 1 7.09 0.01 . 1 . . . . . . . . 6875 1 1014 . 1 1 124 124 TYR HE1 H 1 6.90 0.01 . 1 . . . . . . . . 6875 1 1015 . 1 1 124 124 TYR HE2 H 1 6.90 0.01 . 1 . . . . . . . . 6875 1 1016 . 1 1 125 125 GLY H H 1 8.00 0.01 . 1 . . . . . . . . 6875 1 1017 . 1 1 125 125 GLY N N 15 116.23 0.01 . 1 . . . . . . . . 6875 1 1018 . 1 1 125 125 GLY CA C 13 42.55 0.01 . 1 . . . . . . . . 6875 1 1019 . 1 1 125 125 GLY HA2 H 1 3.32 0.01 . 2 . . . . . . . . 6875 1 1020 . 1 1 125 125 GLY C C 13 172.32 0.01 . 1 . . . . . . . . 6875 1 1021 . 1 1 126 126 GLN H H 1 7.06 0.01 . 1 . . . . . . . . 6875 1 1022 . 1 1 126 126 GLN N N 15 117.59 0.01 . 1 . . . . . . . . 6875 1 1023 . 1 1 126 126 GLN CA C 13 52.84 0.01 . 1 . . . . . . . . 6875 1 1024 . 1 1 126 126 GLN HA H 1 4.23 0.01 . 1 . . . . . . . . 6875 1 1025 . 1 1 126 126 GLN HB2 H 1 1.95 0.01 . 2 . . . . . . . . 6875 1 1026 . 1 1 126 126 GLN HG2 H 1 2.38 0.01 . 2 . . . . . . . . 6875 1 1027 . 1 1 127 127 LYS HA H 1 3.81 0.01 . 1 . . . . . . . . 6875 1 1028 . 1 1 127 127 LYS HB2 H 1 1.38 0.01 . 2 . . . . . . . . 6875 1 1029 . 1 1 127 127 LYS HD2 H 1 1.59 0.01 . 2 . . . . . . . . 6875 1 1030 . 1 1 127 127 LYS HE2 H 1 2.93 0.01 . 2 . . . . . . . . 6875 1 1031 . 1 1 128 128 ALA H H 1 7.60 0.01 . 1 . . . . . . . . 6875 1 1032 . 1 1 128 128 ALA N N 15 116.23 0.01 . 1 . . . . . . . . 6875 1 1033 . 1 1 128 128 ALA CA C 13 51.65 0.01 . 1 . . . . . . . . 6875 1 1034 . 1 1 128 128 ALA HA H 1 3.92 0.01 . 1 . . . . . . . . 6875 1 1035 . 1 1 128 128 ALA C C 13 172.87 0.01 . 1 . . . . . . . . 6875 1 1036 . 1 1 128 128 ALA HB1 H 1 1.22 0.01 . 1 . . . . . . . . 6875 1 1037 . 1 1 128 128 ALA HB2 H 1 1.22 0.01 . 1 . . . . . . . . 6875 1 1038 . 1 1 128 128 ALA HB3 H 1 1.22 0.01 . 1 . . . . . . . . 6875 1 1039 . 1 1 129 129 ILE H H 1 5.83 0.01 . 1 . . . . . . . . 6875 1 1040 . 1 1 129 129 ILE N N 15 100.25 0.01 . 1 . . . . . . . . 6875 1 1041 . 1 1 129 129 ILE CA C 13 57.11 0.01 . 1 . . . . . . . . 6875 1 1042 . 1 1 129 129 ILE HA H 1 5.19 0.01 . 1 . . . . . . . . 6875 1 1043 . 1 1 129 129 ILE C C 13 172.85 0.01 . 1 . . . . . . . . 6875 1 1044 . 1 1 129 129 ILE HB H 1 2.26 0.01 . 1 . . . . . . . . 6875 1 1045 . 1 1 129 129 ILE HG21 H 1 0.60 0.01 . 1 . . . . . . . . 6875 1 1046 . 1 1 129 129 ILE HG22 H 1 0.60 0.01 . 1 . . . . . . . . 6875 1 1047 . 1 1 129 129 ILE HG23 H 1 0.60 0.01 . 1 . . . . . . . . 6875 1 1048 . 1 1 129 129 ILE HG12 H 1 0.98 0.01 . 1 . . . . . . . . 6875 1 1049 . 1 1 129 129 ILE HG13 H 1 0.85 0.01 . 1 . . . . . . . . 6875 1 1050 . 1 1 129 129 ILE HD11 H 1 -0.04 0.01 . 1 . . . . . . . . 6875 1 1051 . 1 1 129 129 ILE HD12 H 1 -0.04 0.01 . 1 . . . . . . . . 6875 1 1052 . 1 1 129 129 ILE HD13 H 1 -0.04 0.01 . 1 . . . . . . . . 6875 1 1053 . 1 1 130 130 LEU H H 1 6.81 0.01 . 1 . . . . . . . . 6875 1 1054 . 1 1 130 130 LEU N N 15 121.55 0.01 . 1 . . . . . . . . 6875 1 1055 . 1 1 130 130 LEU CA C 13 51.61 0.01 . 1 . . . . . . . . 6875 1 1056 . 1 1 130 130 LEU HA H 1 4.58 0.01 . 1 . . . . . . . . 6875 1 1057 . 1 1 130 130 LEU C C 13 173.36 0.01 . 1 . . . . . . . . 6875 1 1058 . 1 1 130 130 LEU HB2 H 1 1.53 0.01 . 2 . . . . . . . . 6875 1 1059 . 1 1 130 130 LEU HD11 H 1 0.44 0.01 . 1 . . . . . . . . 6875 1 1060 . 1 1 130 130 LEU HD12 H 1 0.44 0.01 . 1 . . . . . . . . 6875 1 1061 . 1 1 130 130 LEU HD13 H 1 0.44 0.01 . 1 . . . . . . . . 6875 1 1062 . 1 1 131 131 PHE H H 1 9.33 0.01 . 1 . . . . . . . . 6875 1 1063 . 1 1 131 131 PHE N N 15 121.62 0.01 . 1 . . . . . . . . 6875 1 1064 . 1 1 131 131 PHE CA C 13 54.53 0.01 . 1 . . . . . . . . 6875 1 1065 . 1 1 131 131 PHE HA H 1 5.62 0.01 . 1 . . . . . . . . 6875 1 1066 . 1 1 131 131 PHE C C 13 172.64 0.01 . 1 . . . . . . . . 6875 1 1067 . 1 1 131 131 PHE HB2 H 1 3.16 0.01 . 1 . . . . . . . . 6875 1 1068 . 1 1 131 131 PHE HB3 H 1 2.77 0.01 . 1 . . . . . . . . 6875 1 1069 . 1 1 131 131 PHE HD1 H 1 7.21 0.01 . 1 . . . . . . . . 6875 1 1070 . 1 1 131 131 PHE HD2 H 1 7.21 0.01 . 1 . . . . . . . . 6875 1 1071 . 1 1 131 131 PHE HE1 H 1 7.33 0.01 . 1 . . . . . . . . 6875 1 1072 . 1 1 131 131 PHE HE2 H 1 7.33 0.01 . 1 . . . . . . . . 6875 1 1073 . 1 1 131 131 PHE HZ H 1 6.91 0.01 . 1 . . . . . . . . 6875 1 1074 . 1 1 132 132 LEU H H 1 10.09 0.01 . 1 . . . . . . . . 6875 1 1075 . 1 1 132 132 LEU N N 15 125.73 0.01 . 1 . . . . . . . . 6875 1 1076 . 1 1 132 132 LEU CA C 13 48.64 0.01 . 1 . . . . . . . . 6875 1 1077 . 1 1 132 132 LEU HA H 1 5.25 0.01 . 1 . . . . . . . . 6875 1 1078 . 1 1 132 132 LEU HB2 H 1 1.96 0.01 . 2 . . . . . . . . 6875 1 1079 . 1 1 132 132 LEU HB3 H 1 1.39 0.01 . 2 . . . . . . . . 6875 1 1080 . 1 1 132 132 LEU HD11 H 1 0.76 0.01 . 2 . . . . . . . . 6875 1 1081 . 1 1 132 132 LEU HD12 H 1 0.76 0.01 . 2 . . . . . . . . 6875 1 1082 . 1 1 132 132 LEU HD13 H 1 0.76 0.01 . 2 . . . . . . . . 6875 1 1083 . 1 1 132 132 LEU HD21 H 1 0.73 0.01 . 2 . . . . . . . . 6875 1 1084 . 1 1 132 132 LEU HD22 H 1 0.73 0.01 . 2 . . . . . . . . 6875 1 1085 . 1 1 132 132 LEU HD23 H 1 0.73 0.01 . 2 . . . . . . . . 6875 1 1086 . 1 1 132 132 LEU HG H 1 1.51 0.01 . 1 . . . . . . . . 6875 1 1087 . 1 1 133 133 PRO CA C 13 59.35 0.01 . 1 . . . . . . . . 6875 1 1088 . 1 1 133 133 PRO HA H 1 5.58 0.01 . 1 . . . . . . . . 6875 1 1089 . 1 1 133 133 PRO HB2 H 1 2.05 0.01 . 2 . . . . . . . . 6875 1 1090 . 1 1 133 133 PRO HG2 H 1 2.39 0.01 . 2 . . . . . . . . 6875 1 1091 . 1 1 133 133 PRO HD2 H 1 4.25 0.01 . 2 . . . . . . . . 6875 1 1092 . 1 1 133 133 PRO HD3 H 1 3.94 0.01 . 2 . . . . . . . . 6875 1 1093 . 1 1 134 134 LEU H H 1 9.78 0.01 . 1 . . . . . . . . 6875 1 1094 . 1 1 134 134 LEU N N 15 128.82 0.01 . 1 . . . . . . . . 6875 1 1095 . 1 1 134 134 LEU CA C 13 49.35 0.01 . 1 . . . . . . . . 6875 1 1096 . 1 1 134 134 LEU HA H 1 5.03 0.01 . 1 . . . . . . . . 6875 1 1097 . 1 1 134 134 LEU HB2 H 1 1.73 0.01 . 2 . . . . . . . . 6875 1 1098 . 1 1 134 134 LEU HD11 H 1 0.91 0.01 . 2 . . . . . . . . 6875 1 1099 . 1 1 134 134 LEU HD12 H 1 0.91 0.01 . 2 . . . . . . . . 6875 1 1100 . 1 1 134 134 LEU HD13 H 1 0.91 0.01 . 2 . . . . . . . . 6875 1 1101 . 1 1 134 134 LEU HG H 1 1.85 0.01 . 1 . . . . . . . . 6875 1 1102 . 1 1 135 135 PRO CA C 13 60.22 0.01 . 1 . . . . . . . . 6875 1 1103 . 1 1 135 135 PRO HA H 1 4.72 0.01 . 1 . . . . . . . . 6875 1 1104 . 1 1 135 135 PRO C C 13 174.41 0.01 . 1 . . . . . . . . 6875 1 1105 . 1 1 135 135 PRO HB2 H 1 2.35 0.01 . 2 . . . . . . . . 6875 1 1106 . 1 1 135 135 PRO HG2 H 1 2.05 0.01 . 2 . . . . . . . . 6875 1 1107 . 1 1 135 135 PRO HD2 H 1 3.86 0.01 . 2 . . . . . . . . 6875 1 1108 . 1 1 135 135 PRO HD3 H 1 3.68 0.01 . 2 . . . . . . . . 6875 1 1109 . 1 1 136 136 VAL H H 1 8.12 0.01 . 1 . . . . . . . . 6875 1 1110 . 1 1 136 136 VAL N N 15 118.10 0.01 . 1 . . . . . . . . 6875 1 1111 . 1 1 136 136 VAL CA C 13 61.76 0.01 . 1 . . . . . . . . 6875 1 1112 . 1 1 136 136 VAL HA H 1 3.77 0.01 . 1 . . . . . . . . 6875 1 1113 . 1 1 136 136 VAL C C 13 174.13 0.01 . 1 . . . . . . . . 6875 1 1114 . 1 1 136 136 VAL HB H 1 1.97 0.01 . 1 . . . . . . . . 6875 1 1115 . 1 1 136 136 VAL HG11 H 1 0.85 0.01 . 2 . . . . . . . . 6875 1 1116 . 1 1 136 136 VAL HG12 H 1 0.85 0.01 . 2 . . . . . . . . 6875 1 1117 . 1 1 136 136 VAL HG13 H 1 0.85 0.01 . 2 . . . . . . . . 6875 1 1118 . 1 1 136 136 VAL HG21 H 1 0.83 0.01 . 2 . . . . . . . . 6875 1 1119 . 1 1 136 136 VAL HG22 H 1 0.83 0.01 . 2 . . . . . . . . 6875 1 1120 . 1 1 136 136 VAL HG23 H 1 0.83 0.01 . 2 . . . . . . . . 6875 1 1121 . 1 1 137 137 SER H H 1 7.96 0.01 . 1 . . . . . . . . 6875 1 1122 . 1 1 137 137 SER N N 15 115.43 0.01 . 1 . . . . . . . . 6875 1 1123 . 1 1 137 137 SER CA C 13 54.98 0.01 . 1 . . . . . . . . 6875 1 1124 . 1 1 137 137 SER HA H 1 4.56 0.01 . 1 . . . . . . . . 6875 1 1125 . 1 1 137 137 SER C C 13 173.55 0.01 . 1 . . . . . . . . 6875 1 1126 . 1 1 137 137 SER HB2 H 1 3.87 0.01 . 2 . . . . . . . . 6875 1 1127 . 1 1 137 137 SER HB3 H 1 3.77 0.01 . 2 . . . . . . . . 6875 1 1128 . 1 1 138 138 SER H H 1 8.56 0.01 . 1 . . . . . . . . 6875 1 1129 . 1 1 138 138 SER N N 15 117.88 0.01 . 1 . . . . . . . . 6875 1 1130 . 1 1 138 138 SER CA C 13 55.99 0.01 . 1 . . . . . . . . 6875 1 1131 . 1 1 138 138 SER HA H 1 4.48 0.01 . 1 . . . . . . . . 6875 1 1132 . 1 1 138 138 SER C C 13 171.01 0.01 . 1 . . . . . . . . 6875 1 1133 . 1 1 138 138 SER HB2 H 1 3.88 0.01 . 2 . . . . . . . . 6875 1 1134 . 1 1 138 138 SER HB3 H 1 3.84 0.01 . 2 . . . . . . . . 6875 1 1135 . 1 1 139 139 ASP H H 1 8.04 0.01 . 1 . . . . . . . . 6875 1 1136 . 1 1 139 139 ASP N N 15 127.25 0.01 . 1 . . . . . . . . 6875 1 1137 . 1 1 139 139 ASP CA C 13 53.57 0.01 . 1 . . . . . . . . 6875 1 1138 . 1 1 139 139 ASP HA H 1 4.40 0.01 . 1 . . . . . . . . 6875 1 1139 . 1 1 139 139 ASP HB2 H 1 2.68 0.01 . 2 . . . . . . . . 6875 1 1140 . 1 1 139 139 ASP HB3 H 1 2.54 0.01 . 2 . . . . . . . . 6875 1 stop_ save_