data_20047 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20047 _Entry.Title ; INTERACTION OF THE DENGUE VIRUS FUSION PEPTIDE WITH MEMBRANES ASSESSED BY NMR: THE ESSENTIAL ROLE OF THE ENVELOPE PROTEIN TRP101 FOR MEMBRANE FUSION ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2008-09-25 _Entry.Accession_date 2008-09-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.111 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Manuel Melo . N. . 20047 2 Francisco Sousa . J.R. . 20047 3 Fabiana Carneiro . A. . 20047 4 Miguel Castanho . A.R.B. . 20047 5 'Ana Paula' Valente . . . 20047 6 Fabio Almeida . C.L. . 20047 7 Andrea 'da Poian' . T. . 20047 8 Ronaldo Mohana-Borges . . . 20047 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 20047 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID dengue . 20047 DPC . 20047 'Fusion Peptide' . 20047 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20047 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 71 20047 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 . . 2009-09-09 2008-09-25 update BMRB 'complete entry citation' 20047 1 . . 2009-07-23 2008-09-25 original author 'original release' 20047 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 20047 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19619560 _Citation.Full_citation . _Citation.Title 'Interaction of the dengue virus fusion peptide with membranes assessed by NMR: The essential role of the envelope protein TRP101 for membrane fusion.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 392 _Citation.Journal_issue 3 _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 736 _Citation.Page_last 746 _Citation.Year 2009 _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 Manuel Melo . N. . 20047 1 2 Francisco Sousa . J.R. . 20047 1 3 Fabiana Carneiro . A. . 20047 1 4 Miguel Castanho . A.R.B. . 20047 1 5 'Ana Paula' Valente . . . 20047 1 6 Fabio Almeida . C.L. . 20047 1 7 Andrea 'da Poian' . T. . 20047 1 8 Ronaldo Mohana-Borges . . . 20047 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20047 _Assembly.ID 1 _Assembly.Name fusionpeptide _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 fusiopeptide 1 $fusionpeptide A . yes native no no . . . 20047 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_fusionpeptide _Entity.Sf_category entity _Entity.Sf_framecode fusionpeptide _Entity.Entry_ID 20047 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name fusionpeptide _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 DRGWGNGCGLFGKGG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'This is the fusion peptide of dengue glycoprotein E' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Fusion Peptide' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 PDB 1OAN . "Crystal Structure Of The Dengue 2 Virus Envelope Protein" . . . . . 100.00 394 100.00 100.00 5.89e-02 . . . . 20047 1 2 no PDB 1OK8 . "Crystal Structure Of The Dengue 2 Virus Envelope Glycoprotein In The Postfusion Conformation" . . . . . 100.00 394 100.00 100.00 5.89e-02 . . . . 20047 1 3 no PDB 1OKE . "Crystal Structure Of The Dengue 2 Virus Envelope Protein In Complex With N-Octyl-Beta-D-Glucoside" . . . . . 100.00 394 100.00 100.00 5.89e-02 . . . . 20047 1 4 no PDB 1P58 . "Complex Organization Of Dengue Virus Membrane Proteins As Revealed By 9.5 Angstrom Cryo-Em Reconstruction" . . . . . 100.00 495 100.00 100.00 1.85e-01 . . . . 20047 1 5 no PDB 1TG8 . "The Structure Of Dengue Virus E Glycoprotein" . . . . . 100.00 395 100.00 100.00 7.79e-02 . . . . 20047 1 6 no PDB 1TGE . "The Structure Of Immature Dengue Virus At 12.5 Angstrom" . . . . . 100.00 395 100.00 100.00 7.57e-02 . . . . 20047 1 7 no PDB 1THD . "Complex Organization Of Dengue Virus E Protein As Revealed By 9.5 Angstrom Cryo-Em Reconstruction" . . . . . 100.00 395 100.00 100.00 7.79e-02 . . . . 20047 1 8 no PDB 1UZG . "Crystal Structure Of The Dengue Type 3 Virus Envelope Protein" . . . . . 93.33 392 100.00 100.00 4.22e-01 . . . . 20047 1 9 no PDB 2B6B . "Cryo Em Structure Of Dengue Complexed With Crd Of Dc-Sign" . . . . . 100.00 394 100.00 100.00 5.89e-02 . . . . 20047 1 10 no PDB 2HG0 . "Structure Of The West Nile Virus Envelope Glycoprotein" . . . . . 93.33 408 100.00 100.00 3.38e-01 . . . . 20047 1 11 no PDB 2I69 . "Crystal Structure Of The West Nile Virus Envelope Glycoprotein" . . . . . 93.33 403 100.00 100.00 4.32e-01 . . . . 20047 1 12 no PDB 2OF6 . "Structure Of Immature West Nile Virus" . . . . . 93.33 400 100.00 100.00 3.72e-01 . . . . 20047 1 13 no PDB 2R6P . "Fit Of E Protein And Fab 1a1d-2 Into 24 Angstrom Resolution Cryoem Map Of Fab Complexed With Dengue 2 Virus" . . . . . 100.00 390 100.00 100.00 5.52e-02 . . . . 20047 1 14 no PDB 3C5X . "Crystal Structure Of The Precursor Membrane Protein- Envelope Protein Heterodimer From The Dengue 2 Virus At Low Ph" . . . . . 100.00 402 100.00 100.00 9.01e-02 . . . . 20047 1 15 no PDB 3C6D . "The Pseudo-Atomic Structure Of Dengue Immature Virus" . . . . . 100.00 395 100.00 100.00 7.79e-02 . . . . 20047 1 16 no PDB 3C6E . "Crystal Structure Of The Precursor Membrane Protein- Envelope Protein Heterodimer From The Dengue 2 Virus At Neutral Ph" . . . . . 100.00 402 100.00 100.00 9.01e-02 . . . . 20047 1 17 no PDB 3C6R . "Low Ph Immature Dengue Virus" . . . . . 100.00 395 100.00 100.00 7.79e-02 . . . . 20047 1 18 no PDB 3G7T . "Crystal Structure Of Dengue Virus Type 1 Envelope Protein In The Postfusion Conformation" . . . . . 93.33 400 100.00 100.00 2.09e-01 . . . . 20047 1 19 no PDB 3I50 . "Crystal Structure Of The West Nile Virus Envelope Glycoprotein In Complex With The E53 Antibody Fab" . . . . . 93.33 402 100.00 100.00 4.31e-01 . . . . 20047 1 20 no PDB 3IXX . "The Pseudo-Atomic Structure Of West Nile Immature Virus In Complex With Fab Fragments Of The Anti-Fusion Loop Antibody E53" . . . . . 93.33 400 100.00 100.00 3.72e-01 . . . . 20047 1 21 no PDB 3IXY . "The Pseudo-Atomic Structure Of Dengue Immature Virus In Complex With Fab Fragments Of The Anti-Fusion Loop Antibody E53" . . . . . 100.00 395 100.00 100.00 7.79e-02 . . . . 20047 1 22 no PDB 3IYA . "Association Of The Pr Peptides With Dengue Virus Blocks Memb Fusion At Acidic Ph" . . . . . 100.00 395 100.00 100.00 7.79e-02 . . . . 20047 1 23 no PDB 3IYW . "West Nile Virus In Complex With Fab Fragments Of Mab Cr4354 (Fitted Coordinates Of Envelope Proteins And Fab Fragments Of One I" . . . . . 93.33 403 100.00 100.00 3.74e-01 . . . . 20047 1 24 no PDB 3J05 . "Three-Dimensional Structure Of Dengue Virus Serotype 1 Complexed With Hmab 14c10 Fab" . . . . . 93.33 400 100.00 100.00 2.09e-01 . . . . 20047 1 25 no PDB 3J0B . "Cryo-em Reconstruction Of West Nile Virus" . . . . . 93.33 400 100.00 100.00 3.72e-01 . . . . 20047 1 26 no PDB 3J27 . "Cryoem Structure Of Dengue Virus" . . . . . 100.00 495 100.00 100.00 1.82e-01 . . . . 20047 1 27 no PDB 3J2P . "Cryoem Structure Of Dengue Virus Capsid Protein Heterotetramer" . . . . . 100.00 495 100.00 100.00 1.82e-01 . . . . 20047 1 28 no PDB 3J35 . "Cryo-em Reconstruction Of Dengue Virus At 37 C" . . . . . 100.00 393 100.00 100.00 4.85e-02 . . . . 20047 1 29 no PDB 3J42 . "Obstruction Of Dengue Virus Maturation By Fab Fragments Of The 2h2 Antibody" . . . . . 100.00 390 100.00 100.00 4.87e-02 . . . . 20047 1 30 no PDB 3J6S . "Cryo-em Structure Of Dengue Virus Serotype 3 At 28 Degrees C" . . . . . 93.33 493 100.00 100.00 1.31e+00 . . . . 20047 1 31 no PDB 3J6T . "Cryo-em Structure Of Dengue Virus Serotype 3 At 37 Degrees C" . . . . . 93.33 493 100.00 100.00 1.31e+00 . . . . 20047 1 32 no PDB 3J6U . "Cryo-em Structure Of Dengue Virus Serotype 3 In Complex With Human Antibody 5j7 Fab" . . . . . 93.33 493 100.00 100.00 1.31e+00 . . . . 20047 1 33 no PDB 3J8D . "Cryoelectron Microscopy Of Dengue-fab E104 Complex At Ph 5.5" . . . . . 100.00 394 100.00 100.00 5.89e-02 . . . . 20047 1 34 no PDB 3UAJ . "Crystal Structure Of The Envelope Glycoprotein Ectodomain From Dengue Virus Serotype 4 In Complex With The Fab Fragment Of The " . . . . . 100.00 433 100.00 100.00 9.31e-01 . . . . 20047 1 35 no PDB 3ZKO . 'The Structure Of "breathing" Dengue Virus.' . . . . . 100.00 495 100.00 100.00 1.85e-01 . . . . 20047 1 36 no PDB 4B03 . "6a Electron Cryomicroscopy Structure Of Immature Dengue Virus Serotype 1" . . . . . 93.33 495 100.00 100.00 5.38e-01 . . . . 20047 1 37 no PDB 4C2I . "Cryo-em Structure Of Dengue Virus Serotype 1 Complexed With Fab Fragments Of Human Antibody 1f4" . . . . . 93.33 495 100.00 100.00 5.49e-01 . . . . 20047 1 38 no PDB 4CAU . "Three-dimensional Structure Of Dengue Virus Serotype 1 Complexed With 2 Hmab 14c10 Fab" . . . . . 93.33 400 100.00 100.00 2.09e-01 . . . . 20047 1 39 no PDB 4CBF . "Near-atomic Resolution Cryo-em Structure Of Dengue Serotype 4 Virus" . . . . . 100.00 495 100.00 100.00 4.62e-01 . . . . 20047 1 40 no PDB 4CCT . "Dengue 1 Cryo-em Reconstruction" . . . . . 93.33 495 100.00 100.00 5.38e-01 . . . . 20047 1 41 no PDB 4FG0 . "Structure Of The St. Louis Encephalitis Virus Envelope Protein In The Fusogenic Trimer Conformation" . . . . . 93.33 407 100.00 100.00 6.80e-01 . . . . 20047 1 42 no PDB 4UIF . "Cryo-em Structure Of Dengue Virus Serotype 2 In Complex With Antigen-binding Fragments Of Human Antibody 2d22" . . . . . 100.00 495 100.00 100.00 1.85e-01 . . . . 20047 1 43 no PDB 4UIH . "Cryo-em Structure Of Dengue Virus Serotype 2 Strain New Guinea-c Complexed With Human Antibody 2d22 Fab At 37 Degree C. The Fab" . . . . . 100.00 495 100.00 100.00 1.82e-01 . . . . 20047 1 44 no PDB 4UT6 . "Crystal Structure Of Dengue 2 Virus Envelope Glycoprotein In Complex With The Fab Fragment Of The Broadly Neutralizing Human An" . . . . . 100.00 422 100.00 100.00 7.00e-02 . . . . 20047 1 45 no PDB 4UT9 . "Crystal Structure Of Dengue 2 Virus Envelope Glycoprotein Dimer In Complex With The Scfv Fragment Of The Broadly Neutralizing H" . . . . . 100.00 425 100.00 100.00 6.08e-02 . . . . 20047 1 46 no PDB 4UTA . "Crystal Structure Of Dengue 2 Virus Envelope Glycoprotein In Complex With The Fab Fragment Of The Broadly Neutralizing Human An" . . . . . 100.00 425 100.00 100.00 6.08e-02 . . . . 20047 1 47 no PDB 4UTB . "Crystal Structure Of Dengue 2 Virus Envelope Glycoprotein In Complex With The Fab Fragment Of The Broadly Neutralizing Human An" . . . . . 100.00 422 100.00 100.00 7.00e-02 . . . . 20047 1 48 no PDB 4UTC . "Crystal Structure Of Dengue 2 Virus Envelope Glycoprotein" . . . . . 100.00 422 100.00 100.00 7.00e-02 . . . . 20047 1 49 no PDB 5A1Z . "Cryo-em Structure Of Dengue Virus Serotype 2 Strain Pvp94- 07 Complexed With Human Antibody 2d22 Fab At 37 Degrees C" . . . . . 100.00 495 100.00 100.00 1.85e-01 . . . . 20047 1 50 no DBJ BAA00176 . "polyprotein [Kunjin virus]" . . . . . 93.33 3433 100.00 100.00 4.72e-01 . . . . 20047 1 51 no DBJ BAA00254 . "polyprotein [Dengue virus type 2], partial [Dengue virus 2]" . . . . . 100.00 679 100.00 100.00 9.31e-02 . . . . 20047 1 52 no DBJ BAA00255 . "polyprotein [Dengue virus type 2], partial [Dengue virus 2]" . . . . . 100.00 779 100.00 100.00 7.45e-02 . . . . 20047 1 53 no DBJ BAA00393 . "polyprotein precursor [Dengue virus type 1], partial [Dengue virus 1]" . . . . . 93.33 791 100.00 100.00 6.54e-01 . . . . 20047 1 54 no DBJ BAA00394 . "polyprotein precursor [Dengue virus type 1], partial [Dengue virus 1]" . . . . . 93.33 791 100.00 100.00 7.39e-01 . . . . 20047 1 55 no EMBL CAA27184 . "C-prM(M)-E-NS1-ns2a-ns2b-NS3 (N-term), partial [Murray Valley encephalitis virus]" . . . . . 93.33 1780 100.00 100.00 5.38e-01 . . . . 20047 1 56 no EMBL CAA27332 . "polyprotein precursor [Yellow fever virus]" . . . . . 93.33 3411 100.00 100.00 5.38e-01 . . . . 20047 1 57 no EMBL CAA33284 . "unnamed protein product, partial [Dengue virus 2]" . . . . . 100.00 495 100.00 100.00 2.20e-01 . . . . 20047 1 58 no EMBL CAA33474 . "unnamed protein product, partial [Dengue virus 2]" . . . . . 100.00 495 100.00 100.00 1.02e-01 . . . . 20047 1 59 no EMBL CAA33475 . "unnamed protein product, partial [Dengue virus 2]" . . . . . 100.00 495 100.00 100.00 1.39e-01 . . . . 20047 1 60 no GB AAA17498 . "envelope glycoprotein, partial [Dengue virus 2]" . . . . . 100.00 495 100.00 100.00 1.56e-01 . . . . 20047 1 61 no GB AAA17499 . "envelope glycoprotein, partial [Dengue virus 2]" . . . . . 100.00 495 100.00 100.00 1.78e-01 . . . . 20047 1 62 no GB AAA17500 . "envelope glycoprotein, partial [Dengue virus 2]" . . . . . 100.00 495 100.00 100.00 1.87e-01 . . . . 20047 1 63 no GB AAA17501 . "envelope glycoprotein, partial [Dengue virus 2]" . . . . . 100.00 495 100.00 100.00 1.83e-01 . . . . 20047 1 64 no GB AAA17502 . "envelope glycoprotein, partial [Dengue virus 2]" . . . . . 100.00 495 100.00 100.00 1.87e-01 . . . . 20047 1 65 no PIR C32401 . "genome polyprotein - dengue virus type 1 (strain 836-1) (fragment) [Dengue virus 1]" . . . . . 93.33 792 100.00 100.00 5.62e-01 . . . . 20047 1 66 no PIR GNWVDF . "genome polyprotein - dengue virus type 4 [Dengue virus 4]" . . . . . 100.00 3386 100.00 100.00 4.71e-02 . . . . 20047 1 67 no PIR GNWVS5 . "genome polyprotein - St. Louis encephalitis virus (strain MS1-7) (fragment) [St. Louis encephalitis virus]" . . . . . 93.33 1525 100.00 100.00 1.01e+00 . . . . 20047 1 68 no PRF 1303269A . "genome,JEV RNA [Japanese encephalitis virus]" . . . . . 93.33 969 100.00 100.00 9.61e-01 . . . . 20047 1 69 no PRF 1412347A . "major envelope protein E [Murray Valley encephalitis virus]" . . . . . 93.33 501 100.00 100.00 1.72e+00 . . . . 20047 1 70 no PRF 1611496A . "envelope protein [Murray Valley encephalitis virus]" . . . . . 93.33 501 100.00 100.00 1.72e+00 . . . . 20047 1 71 no PRF 1613132A . "envelope protein [Dengue virus 2]" . . . . . 100.00 495 100.00 100.00 1.85e-01 . . . . 20047 1 72 no PRF 1613132B . "envelope protein [Dengue virus 2]" . . . . . 100.00 495 100.00 100.00 1.83e-01 . . . . 20047 1 73 no REF NP_041724 . "flavivirus polyprotein [West Nile virus]" . . . . . 93.33 3430 100.00 100.00 4.90e-01 . . . . 20047 1 74 no REF NP_041726 . "polyprotein precursor [Yellow fever virus]" . . . . . 93.33 3411 100.00 100.00 5.38e-01 . . . . 20047 1 75 no REF NP_051124 . "polyprotein [Murray Valley encephalitis virus]" . . . . . 93.33 3434 100.00 100.00 4.55e-01 . . . . 20047 1 76 no REF NP_056776 . "flavivirus polyprotein [Dengue virus 2]" . . . . . 100.00 3391 100.00 100.00 4.09e-02 . . . . 20047 1 77 no REF NP_059433 . "flavivirus polyprotein [Dengue virus 1]" . . . . . 93.33 3392 100.00 100.00 3.56e-01 . . . . 20047 1 78 no SP P03314 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" . . . . . 93.33 3411 100.00 100.00 5.38e-01 . . . . 20047 1 79 no SP P05769 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Peptide 2k; Contains: RecName: Full=Capsid protein C; AltName: Full=C" . . . . . 93.33 3434 100.00 100.00 4.55e-01 . . . . 20047 1 80 no SP P06935 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Peptide 2k; Contains: RecName: Full=Capsid protein C; AltName: Full=C" . . . . . 93.33 3430 100.00 100.00 4.90e-01 . . . . 20047 1 81 no SP P07564 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" . . . . . 100.00 3391 100.00 100.00 4.54e-02 . . . . 20047 1 82 no SP P09732 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" . . . . . 93.33 3412 100.00 100.00 6.56e-01 . . . . 20047 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 98 ASP . 20047 1 2 99 ARG . 20047 1 3 100 GLY . 20047 1 4 101 TRP . 20047 1 5 102 GLY . 20047 1 6 103 ASN . 20047 1 7 104 GLY . 20047 1 8 105 CYS . 20047 1 9 106 GLY . 20047 1 10 107 LEU . 20047 1 11 108 PHE . 20047 1 12 109 GLY . 20047 1 13 110 LYS . 20047 1 14 111 GLY . 20047 1 15 112 GLY . 20047 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 . ASP 1 1 20047 1 . ARG 2 2 20047 1 . GLY 3 3 20047 1 . TRP 4 4 20047 1 . GLY 5 5 20047 1 . ASN 6 6 20047 1 . GLY 7 7 20047 1 . CYS 8 8 20047 1 . GLY 9 9 20047 1 . LEU 10 10 20047 1 . PHE 11 11 20047 1 . GLY 12 12 20047 1 . LYS 13 13 20047 1 . GLY 14 14 20047 1 . GLY 15 15 20047 1 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 20047 _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 $fusionpeptide . 12637 organism . 'Dengue virus' 'Dengue virus' . . Viruses . Flavivirus 'Dengue virus' . . . . . . . . . . . . . . . . . . . . . 20047 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 20047 _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 $fusionpeptide . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20047 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_DPC_micelles _Sample.Sf_category sample _Sample.Sf_framecode DPC_micelles _Sample.Entry_ID 20047 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'dodecylphosphocholine (DPC) micelles' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 fusionpeptide 'natural abundance' . . 1 $fusionpeptide . . 2 . . mM . . . . 20047 1 2 DPC '[U-99% 2H]' . . . . . . 100 . . mM . . . . 20047 1 3 DTT '[U-99% 2H]' . . . . . . 10 . . mM . . . . 20047 1 4 'sodium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 20047 1 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 20047 1 6 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 20047 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 20047 _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 pH 5.5 . pH 20047 1 temperature 278 . K 20047 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 20047 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 20047 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 20047 1 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 20047 _Software.ID 2 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 20047 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 20047 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 20047 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 20047 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20047 3 'chemical shift calculation' 20047 3 'peak picking' 20047 3 stop_ save_ save_CNSSOLVE _Software.Sf_category software _Software.Sf_framecode CNSSOLVE _Software.Entry_ID 20047 _Software.ID 4 _Software.Name CNSSOLVE _Software.Version 1.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 20047 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 20047 4 'structure solution' 20047 4 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 20047 _Software.ID 5 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 20047 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 20047 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 20047 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 20047 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 20047 _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 spectrometer_1 Bruker Avance . 600 . . . 20047 1 2 spectrometer_2 Varian INOVA . 600 . . . 20047 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 20047 _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 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $DPC_micelles isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20047 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $DPC_micelles isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20047 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 20047 _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 20047 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 20047 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 '2D 1H-1H TOCSY' . . . 20047 1 2 '2D 1H-1H NOESY' . . . 20047 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 2 2 ARG H H 1 9.051 0.03 . 1 . . . . 99 ARG HN . 20047 1 2 . 1 1 2 2 ARG HA H 1 4.229 0.03 . 1 . . . . 99 ARG HA . 20047 1 3 . 1 1 2 2 ARG HB2 H 1 1.662 0.03 . 2 . . . . 99 ARG HB1 . 20047 1 4 . 1 1 2 2 ARG HB3 H 1 1.573 0.03 . 2 . . . . 99 ARG HB2 . 20047 1 5 . 1 1 2 2 ARG HD2 H 1 3.040 0.03 . 2 . . . . 99 ARG HD1 . 20047 1 6 . 1 1 2 2 ARG HE H 1 7.477 0.03 . 1 . . . . 99 ARG HE . 20047 1 7 . 1 1 2 2 ARG HG2 H 1 1.572 0.03 . 2 . . . . 99 ARG HG1 . 20047 1 8 . 1 1 2 2 ARG HH12 H 1 6.728 0.03 . 1 . . . . 99 ARG HH12 . 20047 1 9 . 1 1 2 2 ARG HH21 H 1 7.098 0.03 . 1 . . . . 99 ARG HH21 . 20047 1 10 . 1 1 3 3 GLY H H 1 8.582 0.03 . 1 . . . . 100 GLY HN . 20047 1 11 . 1 1 3 3 GLY HA2 H 1 3.951 0.03 . 2 . . . . 100 GLY HA1 . 20047 1 12 . 1 1 3 3 GLY HA3 H 1 4.279 0.03 . 2 . . . . 100 GLY HA2 . 20047 1 13 . 1 1 4 4 TRP H H 1 8.510 0.03 . 1 . . . . 101 TRP HN . 20047 1 14 . 1 1 4 4 TRP HA H 1 4.558 0.03 . 1 . . . . 101 TRP HA . 20047 1 15 . 1 1 4 4 TRP HB2 H 1 3.327 0.03 . 2 . . . . 101 TRP HB1 . 20047 1 16 . 1 1 4 4 TRP HB3 H 1 3.200 0.03 . 2 . . . . 101 TRP HB2 . 20047 1 17 . 1 1 4 4 TRP HD1 H 1 7.299 0.03 . 1 . . . . 101 TRP HD1 . 20047 1 18 . 1 1 4 4 TRP HE1 H 1 10.775 0.03 . 1 . . . . 101 TRP HE1 . 20047 1 19 . 1 1 4 4 TRP HE3 H 1 7.545 0.03 . 1 . . . . 101 TRP HE3 . 20047 1 20 . 1 1 4 4 TRP HH2 H 1 7.068 0.03 . 1 . . . . 101 TRP HH2 . 20047 1 21 . 1 1 4 4 TRP HZ2 H 1 7.469 0.03 . 1 . . . . 101 TRP HZ2 . 20047 1 22 . 1 1 4 4 TRP HZ3 H 1 6.986 0.03 . 1 . . . . 101 TRP HZ3 . 20047 1 23 . 1 1 5 5 GLY H H 1 8.852 0.03 . 1 . . . . 102 GLY HN . 20047 1 24 . 1 1 5 5 GLY HA2 H 1 3.949 0.03 . 2 . . . . 102 GLY HA1 . 20047 1 25 . 1 1 5 5 GLY HA3 H 1 3.844 0.03 . 2 . . . . 102 GLY HA2 . 20047 1 26 . 1 1 6 6 ASN H H 1 9.053 0.03 . 1 . . . . 103 ASN HN . 20047 1 27 . 1 1 6 6 ASN HA H 1 4.247 0.03 . 1 . . . . 103 ASN HA . 20047 1 28 . 1 1 6 6 ASN HB2 H 1 2.831 0.03 . 2 . . . . 103 ASN HB1 . 20047 1 29 . 1 1 6 6 ASN HB3 H 1 2.730 0.03 . 2 . . . . 103 ASN HB2 . 20047 1 30 . 1 1 6 6 ASN HD21 H 1 7.757 0.03 . 2 . . . . 103 ASN HD21 . 20047 1 31 . 1 1 6 6 ASN HD22 H 1 7.037 0.03 . 2 . . . . 103 ASN HD22 . 20047 1 32 . 1 1 7 7 GLY H H 1 8.582 0.03 . 1 . . . . 104 GLY HN . 20047 1 33 . 1 1 7 7 GLY HA2 H 1 3.943 0.03 . 2 . . . . 104 GLY HA1 . 20047 1 34 . 1 1 7 7 GLY HA3 H 1 3.937 0.03 . 2 . . . . 104 GLY HA2 . 20047 1 35 . 1 1 8 8 CYS H H 1 8.354 0.03 . 1 . . . . 105 CYS HN . 20047 1 36 . 1 1 8 8 CYS HA H 1 4.729 0.03 . 1 . . . . 105 CYS HA . 20047 1 37 . 1 1 8 8 CYS HB2 H 1 2.845 0.03 . 2 . . . . 105 CYS HB1 . 20047 1 38 . 1 1 9 9 GLY H H 1 8.789 0.03 . 1 . . . . 106 GLY HN . 20047 1 39 . 1 1 9 9 GLY HA2 H 1 3.865 0.03 . 2 . . . . 106 GLY HA2 . 20047 1 40 . 1 1 10 10 LEU H H 1 7.930 0.03 . 1 . . . . 107 LEU HN . 20047 1 41 . 1 1 10 10 LEU HA H 1 4.027 0.03 . 1 . . . . 107 LEU HA . 20047 1 42 . 1 1 10 10 LEU HB2 H 1 1.397 0.03 . 2 . . . . 107 LEU HB1 . 20047 1 43 . 1 1 10 10 LEU HD11 H 1 0.808 0.03 . 2 . . . . 107 LEU HD11 . 20047 1 44 . 1 1 10 10 LEU HD12 H 1 0.808 0.03 . 2 . . . . 107 LEU HD11 . 20047 1 45 . 1 1 10 10 LEU HD13 H 1 0.808 0.03 . 2 . . . . 107 LEU HD11 . 20047 1 46 . 1 1 10 10 LEU HD21 H 1 0.730 0.03 . 2 . . . . 107 LEU HD21 . 20047 1 47 . 1 1 10 10 LEU HD22 H 1 0.730 0.03 . 2 . . . . 107 LEU HD22 . 20047 1 48 . 1 1 10 10 LEU HD23 H 1 0.730 0.03 . 2 . . . . 107 LEU HD22 . 20047 1 49 . 1 1 10 10 LEU HG H 1 1.122 0.03 . 1 . . . . 107 LEU HG . 20047 1 50 . 1 1 11 11 PHE H H 1 8.098 0.03 . 1 . . . . 108 PHE HN . 20047 1 51 . 1 1 11 11 PHE HA H 1 4.711 0.03 . 1 . . . . 108 PHE HA . 20047 1 52 . 1 1 11 11 PHE HB2 H 1 3.349 0.03 . 2 . . . . 108 PHE HB1 . 20047 1 53 . 1 1 11 11 PHE HB3 H 1 2.932 0.03 . 2 . . . . 108 PHE HB2 . 20047 1 54 . 1 1 11 11 PHE HD1 H 1 7.277 0.03 . 1 . . . . 108 PHE HD1 . 20047 1 55 . 1 1 11 11 PHE HE1 H 1 7.246 0.03 . 1 . . . . 108 PHE HE1 . 20047 1 56 . 1 1 11 11 PHE HZ H 1 7.119 0.03 . 1 . . . . 108 PHE HZ . 20047 1 57 . 1 1 12 12 GLY H H 1 8.282 0.03 . 1 . . . . 109 GLY HN . 20047 1 58 . 1 1 12 12 GLY HA2 H 1 4.019 0.03 . 2 . . . . 109 GLY HA1 . 20047 1 59 . 1 1 12 12 GLY HA3 H 1 3.951 0.03 . 2 . . . . 109 GLY HA2 . 20047 1 60 . 1 1 13 13 LYS H H 1 8.462 0.03 . 1 . . . . 110 LYS HN . 20047 1 61 . 1 1 13 13 LYS HA H 1 4.356 0.03 . 1 . . . . 110 LYS HA . 20047 1 62 . 1 1 13 13 LYS HB2 H 1 1.886 0.03 . 2 . . . . 110 LYS HB1 . 20047 1 63 . 1 1 13 13 LYS HB3 H 1 1.785 0.03 . 2 . . . . 110 LYS HB2 . 20047 1 64 . 1 1 13 13 LYS HD2 H 1 1.731 0.03 . 2 . . . . 110 LYS HD1 . 20047 1 65 . 1 1 13 13 LYS HE2 H 1 2.968 0.03 . 2 . . . . 110 LYS HE1 . 20047 1 66 . 1 1 13 13 LYS HG2 H 1 1.448 0.03 . 2 . . . . 110 LYS HG1 . 20047 1 67 . 1 1 14 14 GLY H H 1 8.662 0.03 . 1 . . . . 111 GLY HN . 20047 1 68 . 1 1 14 14 GLY HA2 H 1 3.951 0.03 . 2 . . . . 111 GLY HA1 . 20047 1 69 . 1 1 14 14 GLY HA3 H 1 3.949 0.03 . 2 . . . . 111 GLY HA2 . 20047 1 70 . 1 1 15 15 GLY H H 1 8.109 0.03 . 1 . . . . 112 GLY HN . 20047 1 71 . 1 1 15 15 GLY HA2 H 1 3.746 0.03 . 2 . . . . 112 GLY HA1 . 20047 1 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID 20047 _Conformer_stat_list.ID 1 _Conformer_stat_list.Text_data_format . _Conformer_stat_list.Text_data . _Conformer_stat_list.Original_conformer_stats_file_ID . _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $ensemble_coordinates _Conformer_stat_list.Representative_conformer_ID . _Conformer_stat_list.Representative_conformer_label . _Conformer_stat_list.Conformer_calculated_total_num 200 _Conformer_stat_list.Conformer_submitted_total_num 20 _Conformer_stat_list.Conformer_selection_criteria 'structures with the lowest energy' _Conformer_stat_list.Representative_conformer 10 _Conformer_stat_list.Rep_conformer_selection_criteria 'lowest energy' _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_coordinates _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_coordinates _Conformer_family_coord_set.Entry_ID 20047 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.File_name . _Conformer_family_coord_set.Constraints_PDB_file_ID . _Conformer_family_coord_set.PDB_accession_code . _Conformer_family_coord_set.Sample_condition_list_ID 1 _Conformer_family_coord_set.Sample_condition_list_label $sample_conditions _Conformer_family_coord_set.Atom_site_uncertainty_desc . _Conformer_family_coord_set.Atom_site_ordered_flag_desc . _Conformer_family_coord_set.Details . loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 'simulated annealing' . . . 20047 1 stop_ loop_ _Conformer_family_coord_set_expt.Experiment_ID _Conformer_family_coord_set_expt.Experiment_name _Conformer_family_coord_set_expt.Sample_ID _Conformer_family_coord_set_expt.Sample_label _Conformer_family_coord_set_expt.Sample_state _Conformer_family_coord_set_expt.Entry_ID _Conformer_family_coord_set_expt.Conformer_family_coord_set_ID . . 1 $DPC_micelles . 20047 1 stop_ save_