data_18335 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18335 _Entry.Title ; Structure and orientation of the gH625-644 membrane interacting region of herpes simplex virus type 1 in a membrane mimetic system. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-03-19 _Entry.Accession_date 2012-03-19 _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 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 Carla Isernia . . . 18335 2 Stefania Galdiero . . . 18335 3 Luigi Russo . . . 18335 4 Annarita Falanga . . . 18335 5 Marco Cantisani . . . 18335 6 MariaTeresa Vitiello . . . 18335 7 Roberto Fattorusso . . . 18335 8 Gaetano Malgieri . . . 18335 9 Massimiliano Galdiero . . . 18335 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 1 'not applicable' 'not applicable' . 18335 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DPC . 18335 'glycoprotein H' . 18335 'Herpes Simplex Virus type1' . 18335 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18335 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 105 18335 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 . . 2012-06-14 2012-03-19 update BMRB 'update entry citation' 18335 1 . . 2012-04-16 2012-03-19 original author 'original release' 18335 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LQY 'BMRB Entry Tracking System' 18335 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18335 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22397737 _Citation.Full_citation . _Citation.Title 'Structure and orientation of the gH625-644 membrane interacting region of herpes simplex virus type 1 in a membrane mimetic system.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 51 _Citation.Journal_issue 14 _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 3121 _Citation.Page_last 3128 _Citation.Year 2012 _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 Stefania Galdiero . . . 18335 1 2 Luigi Russo . . . 18335 1 3 Annarita Falanga . . . 18335 1 4 Marco Cantisani . . . 18335 1 5 Mariateresa Vitiello . . . 18335 1 6 Roberto Fattorusso . . . 18335 1 7 Gaetano Malgieri . . . 18335 1 8 Massimiliano Galdiero . . . 18335 1 9 Carla Isernia . . . 18335 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18335 _Assembly.ID 1 _Assembly.Name gH625-644 _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 . _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 gH625-644 1 $gH625-644 A . yes native no no . . . 18335 1 2 'ACETYL GROUP' 2 $entity_ACE B . no native no no . . . 18335 1 3 N'-{4-[2-(DIAMINOMETHYLIDENE)HYDRAZONO]CYCLOHEXYLIDEN}AMINOMETHANEHYDRAZONAMIDE 3 $entity_NHH C . no native no no . . . 18335 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_gH625-644 _Entity.Sf_category entity _Entity.Sf_framecode gH625-644 _Entity.Entry_ID 18335 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; HGLASTLTRWAHYNALIRAF ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2302.661 _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 BMRB 15647 . HSV-1_gH_protein,_gH626-644_fusion_peptide . . . . . 95.00 19 100.00 100.00 3.28e-03 . . . . 18335 1 2 no BMRB 16699 . HSV-1_gH_protein,_gH617-644_fusion_peptide . . . . . 100.00 28 100.00 100.00 1.75e-04 . . . . 18335 1 3 no PDB 2LQY . "Structure And Orientation Of The Gh625-644 Membrane Interacting Region Of Herpes Simplex Virus Type 1 In A Membrane Mimetic Sys" . . . . . 100.00 20 100.00 100.00 4.25e-04 . . . . 18335 1 4 no DBJ BAM73371 . "envelope glycoprotein H [Herpes simplex virus (type 1 /strain RH2)]" . . . . . 100.00 838 100.00 100.00 1.32e-03 . . . . 18335 1 5 no EMBL CAA27534 . "unnamed protein product [Human herpesvirus 1]" . . . . . 100.00 838 100.00 100.00 1.31e-03 . . . . 18335 1 6 no EMBL CAA32335 . "virion glycoprotein H [Human herpesvirus 1]" . . . . . 100.00 838 100.00 100.00 1.31e-03 . . . . 18335 1 7 no GB AAA45815 . "glycoprotein H precursor [Human herpesvirus 1]" . . . . . 100.00 838 100.00 100.00 1.36e-03 . . . . 18335 1 8 no GB AAG17895 . "glycoprotein H [human herpesvirus 1]" . . . . . 100.00 838 100.00 100.00 1.36e-03 . . . . 18335 1 9 no GB ABI63484 . "UL22 [Human herpesvirus 1]" . . . . . 100.00 838 100.00 100.00 1.36e-03 . . . . 18335 1 10 no GB ACM62244 . "envelope glycoprotein H [Human herpesvirus 1]" . . . . . 100.00 838 100.00 100.00 1.31e-03 . . . . 18335 1 11 no GB ADD59995 . "envelope glycoprotein H [Human herpesvirus 1]" . . . . . 100.00 838 100.00 100.00 1.32e-03 . . . . 18335 1 12 no REF YP_009137096 . "envelope glycoprotein H [Human herpesvirus 1]" . . . . . 100.00 838 100.00 100.00 1.31e-03 . . . . 18335 1 13 no SP P06477 . "RecName: Full=Envelope glycoprotein H; Short=gH; Flags: Precursor" . . . . . 100.00 838 100.00 100.00 1.31e-03 . . . . 18335 1 14 no SP P08356 . "RecName: Full=Envelope glycoprotein H; Short=gH; Flags: Precursor" . . . . . 100.00 838 100.00 100.00 1.36e-03 . . . . 18335 1 15 no SP Q9DHD5 . "RecName: Full=Envelope glycoprotein H; Short=gH; Flags: Precursor [Herpes simplex virus (type 1 / strain F)]" . . . . . 100.00 838 100.00 100.00 1.36e-03 . . . . 18335 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 . HIS . 18335 1 2 . GLY . 18335 1 3 . LEU . 18335 1 4 . ALA . 18335 1 5 . SER . 18335 1 6 . THR . 18335 1 7 . LEU . 18335 1 8 . THR . 18335 1 9 . ARG . 18335 1 10 . TRP . 18335 1 11 . ALA . 18335 1 12 . HIS . 18335 1 13 . TYR . 18335 1 14 . ASN . 18335 1 15 . ALA . 18335 1 16 . LEU . 18335 1 17 . ILE . 18335 1 18 . ARG . 18335 1 19 . ALA . 18335 1 20 . PHE . 18335 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 . HIS 1 1 18335 1 . GLY 2 2 18335 1 . LEU 3 3 18335 1 . ALA 4 4 18335 1 . SER 5 5 18335 1 . THR 6 6 18335 1 . LEU 7 7 18335 1 . THR 8 8 18335 1 . ARG 9 9 18335 1 . TRP 10 10 18335 1 . ALA 11 11 18335 1 . HIS 12 12 18335 1 . TYR 13 13 18335 1 . ASN 14 14 18335 1 . ALA 15 15 18335 1 . LEU 16 16 18335 1 . ILE 17 17 18335 1 . ARG 18 18 18335 1 . ALA 19 19 18335 1 . PHE 20 20 18335 1 stop_ save_ save_entity_ACE _Entity.Sf_category entity _Entity.Sf_framecode entity_ACE _Entity.Entry_ID 18335 _Entity.ID 2 _Entity.BMRB_code ACE _Entity.Name 'ACETYL GROUP' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 ACE _Entity.Nonpolymer_comp_label $chem_comp_ACE _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _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 44.053 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 'ACETYL GROUP' BMRB 18335 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ACETYL GROUP' BMRB 18335 2 ACE 'Three letter code' 18335 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 1 ACE $chem_comp_ACE 18335 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 ACE C 18335 2 2 1 ACE CH3 18335 2 3 1 ACE H 18335 2 4 1 ACE H1 18335 2 5 1 ACE H2 18335 2 6 1 ACE H3 18335 2 7 1 ACE O 18335 2 stop_ save_ save_entity_NHH _Entity.Sf_category entity _Entity.Sf_framecode entity_NHH _Entity.Entry_ID 18335 _Entity.ID 3 _Entity.BMRB_code NHH _Entity.Name N'-{4-[2-(DIAMINOMETHYLIDENE)HYDRAZONO]CYCLOHEXYLIDEN}AMINOMETHANEHYDRAZONAMIDE _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 NHH _Entity.Nonpolymer_comp_label $chem_comp_NHH _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 224.266 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 N'-{4-[2-(DIAMINOMETHYLIDENE)HYDRAZONO]CYCLOHEXYLIDEN}AMINOMETHANEHYDRAZONAMIDE BMRB 18335 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID N'-{4-[2-(DIAMINOMETHYLIDENE)HYDRAZONO]CYCLOHEXYLIDEN}AMINOMETHANEHYDRAZONAMIDE BMRB 18335 3 NHH 'Three letter code' 18335 3 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 1 NHH $chem_comp_NHH 18335 3 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 NHH C1 18335 3 2 1 NHH C2 18335 3 3 1 NHH C3 18335 3 4 1 NHH C4 18335 3 5 1 NHH C5 18335 3 6 1 NHH C6 18335 3 7 1 NHH C7 18335 3 8 1 NHH C8 18335 3 9 1 NHH H21 18335 3 10 1 NHH H22 18335 3 11 1 NHH H31 18335 3 12 1 NHH H32 18335 3 13 1 NHH H51 18335 3 14 1 NHH H52 18335 3 15 1 NHH H61 18335 3 16 1 NHH H62 18335 3 17 1 NHH HN31 18335 3 18 1 NHH HN32 18335 3 19 1 NHH HN41 18335 3 20 1 NHH HN42 18335 3 21 1 NHH HN71 18335 3 22 1 NHH HN72 18335 3 23 1 NHH HN81 18335 3 24 1 NHH HN82 18335 3 25 1 NHH N1 18335 3 26 1 NHH N2 18335 3 27 1 NHH N3 18335 3 28 1 NHH N4 18335 3 29 1 NHH N5 18335 3 30 1 NHH N6 18335 3 31 1 NHH N7 18335 3 32 1 NHH N8 18335 3 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 18335 _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 $gH625-644 . 10298 virus . 'Herpes simplex virus type 1' HSV-1 . . Viruses . Simplexvirus . . . . . . . . . . . . . . . . . . . . . . 18335 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 18335 _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 $gH625-644 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18335 1 2 2 $entity_ACE . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18335 1 3 3 $entity_NHH . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18335 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 18335 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _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 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _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 . _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=O SMILES CACTVS 3.341 18335 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 18335 ACE CC=O SMILES_CANONICAL CACTVS 3.341 18335 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18335 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 18335 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 18335 ACE O=CC SMILES ACDLabs 10.04 18335 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 18335 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18335 ACE 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 C C C C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 18335 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 18335 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 18335 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 18335 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 18335 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 18335 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 18335 ACE 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 . DOUB C O no N 1 . 18335 ACE 2 . SING C CH3 no N 2 . 18335 ACE 3 . SING C H no N 3 . 18335 ACE 4 . SING CH3 H1 no N 4 . 18335 ACE 5 . SING CH3 H2 no N 5 . 18335 ACE 6 . SING CH3 H3 no N 6 . 18335 ACE stop_ save_ save_chem_comp_NHH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NHH _Chem_comp.Entry_ID 18335 _Chem_comp.ID NHH _Chem_comp.Provenance PDB _Chem_comp.Name N'-{4-[2-(DIAMINOMETHYLIDENE)HYDRAZONO]CYCLOHEXYLIDEN}AMINOMETHANEHYDRAZONAMIDE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NHH _Chem_comp.PDB_code NHH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2003-06-17 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NHH _Chem_comp.Number_atoms_all 32 _Chem_comp.Number_atoms_nh 16 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H16N8/c9-7(10)15-13-5-1-2-6(4-3-5)14-16-8(11)12/h1-4H2,(H4,9,10,15)(H4,11,12,16)/b13-5-,14-6+ _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 'C8 H16 N8' _Chem_comp.Formula_weight 224.266 _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 . _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 C1CC(=NN=C(N)N)CCC1=NN=C(N)N SMILES 'OpenEye OEToolkits' 1.5.0 18335 NHH C1CC(=NN=C(N)N)CCC1=NN=C(N)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18335 NHH HEPQODZXYFHKOQ-FUJGBLOQSA-N InChIKey InChI 1.03 18335 NHH InChI=1S/C8H16N8/c9-7(10)15-13-5-1-2-6(4-3-5)14-16-8(11)12/h1-4H2,(H4,9,10,15)(H4,11,12,16)/b13-5-,14-6+ InChI InChI 1.03 18335 NHH NC(N)=N\N=C1\CC\C(CC1)=N/N=C(N)N SMILES_CANONICAL CACTVS 3.341 18335 NHH NC(N)=NN=C1CCC(CC1)=NN=C(N)N SMILES CACTVS 3.341 18335 NHH N(\N=C1/CC\C(=N\N=C(/N)N)CC1)=C(\N)N SMILES ACDLabs 10.04 18335 NHH 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-[[4-(diaminomethylidenehydrazinylidene)cyclohexylidene]amino]guanidine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18335 NHH 'N'',N'''''-cyclohexane-1,4-diylidenedicarbonohydrazonic diamide' 'SYSTEMATIC NAME' ACDLabs 10.04 18335 NHH 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 N7 N7 N7 N7 . N . . N 0 . . . 1 no no . . . . -1.648 . 15.844 . 24.606 . 5.278 -1.773 -0.149 1 . 18335 NHH C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -1.445 . 16.553 . 23.500 . 4.598 -0.585 -0.052 2 . 18335 NHH N8 N8 N8 N8 . N . . N 0 . . . 1 no no . . . . -1.072 . 17.830 . 23.590 . 5.278 0.603 -0.150 3 . 18335 NHH N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . -1.590 . 15.974 . 22.305 . 3.296 -0.585 0.134 4 . 18335 NHH N5 N5 N5 N5 . N . . N 0 . . . 1 no no . . . . -1.410 . 16.619 . 21.262 . 2.602 0.628 0.232 5 . 18335 NHH C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -1.547 . 16.028 . 20.069 . 1.322 0.628 0.415 6 . 18335 NHH C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -1.332 . 16.835 . 18.762 . 0.560 1.930 0.524 7 . 18335 NHH C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -2.123 . 16.215 . 17.581 . -0.560 1.930 -0.524 8 . 18335 NHH C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . -1.921 . 14.534 . 19.984 . 0.560 -0.673 0.518 9 . 18335 NHH C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -1.369 . 13.908 . 18.693 . -0.560 -0.673 -0.523 10 . 18335 NHH C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -1.841 . 14.696 . 17.457 . -1.322 0.628 -0.415 11 . 18335 NHH N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -2.008 . 14.043 . 16.305 . -2.602 0.628 -0.232 12 . 18335 NHH N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . -2.397 . 14.595 . 15.273 . -3.296 -0.585 -0.133 13 . 18335 NHH C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -2.531 . 13.858 . 14.167 . -4.598 -0.585 0.053 14 . 18335 NHH N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -2.240 . 12.559 . 14.202 . -5.277 0.603 0.150 15 . 18335 NHH N4 N4 N4 N4 . N . . N 0 . . . 1 no no . . . . -2.950 . 14.412 . 13.031 . -5.278 -1.773 0.150 16 . 18335 NHH HN71 HN71 HN71 1HN7 . H . . N 0 . . . 0 no no . . . . -1.928 . 14.884 . 24.624 . 4.798 -2.613 -0.080 17 . 18335 NHH HN72 HN72 HN72 2HN7 . H . . N 0 . . . 0 no no . . . . -1.482 . 16.404 . 25.418 . 6.238 -1.773 -0.286 18 . 18335 NHH HN81 HN81 HN81 1HN8 . H . . N 0 . . . 0 no no . . . . -0.926 . 18.321 . 24.449 . 6.238 0.603 -0.287 19 . 18335 NHH HN82 HN82 HN82 2HN8 . H . . N 0 . . . 0 no no . . . . -0.959 . 18.228 . 22.680 . 4.797 1.443 -0.086 20 . 18335 NHH H51 H51 H51 1H5 . H . . N 0 . . . 1 no no . . . . -0.261 . 16.815 . 18.512 . 0.129 2.020 1.521 21 . 18335 NHH H52 H52 H52 2H5 . H . . N 0 . . . 1 no no . . . . -1.679 . 17.867 . 18.920 . 1.235 2.765 0.337 22 . 18335 NHH H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . -1.806 . 16.707 . 16.650 . -1.235 2.765 -0.338 23 . 18335 NHH H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . -3.199 . 16.365 . 17.754 . -0.129 2.019 -1.521 24 . 18335 NHH H31 H31 H31 1H3 . H . . N 0 . . . 1 no no . . . . -3.017 . 14.443 . 19.981 . 1.234 -1.509 0.331 25 . 18335 NHH H32 H32 H32 2H3 . H . . N 0 . . . 1 no no . . . . -1.494 . 14.007 . 20.850 . 0.131 -0.762 1.517 26 . 18335 NHH H21 H21 H21 1H2 . H . . N 0 . . . 1 no no . . . . -1.739 . 12.875 . 18.615 . -1.235 -1.509 -0.337 27 . 18335 NHH H22 H22 H22 2H2 . H . . N 0 . . . 1 no no . . . . -0.270 . 13.923 . 18.729 . -0.129 -0.763 -1.520 28 . 18335 NHH HN31 HN31 HN31 1HN3 . H . . N 0 . . . 0 no no . . . . -1.918 . 12.068 . 15.012 . -4.797 1.443 0.082 29 . 18335 NHH HN32 HN32 HN32 2HN3 . H . . N 0 . . . 0 no no . . . . -2.388 . 12.143 . 13.305 . -6.238 0.603 0.287 30 . 18335 NHH HN41 HN41 HN41 1HN4 . H . . N 0 . . . 0 no no . . . . -3.072 . 13.921 . 12.168 . -6.238 -1.773 0.287 31 . 18335 NHH HN42 HN42 HN42 2HN4 . H . . N 0 . . . 0 no no . . . . -3.126 . 15.388 . 13.162 . -4.797 -2.613 0.082 32 . 18335 NHH 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 N7 C8 no N 1 . 18335 NHH 2 . SING N7 HN71 no N 2 . 18335 NHH 3 . SING N7 HN72 no N 3 . 18335 NHH 4 . SING C8 N8 no N 4 . 18335 NHH 5 . DOUB C8 N6 no N 5 . 18335 NHH 6 . SING N8 HN81 no N 6 . 18335 NHH 7 . SING N8 HN82 no N 7 . 18335 NHH 8 . SING N6 N5 no N 8 . 18335 NHH 9 . DOUB N5 C4 no N 9 . 18335 NHH 10 . SING C4 C5 no N 10 . 18335 NHH 11 . SING C4 C3 no N 11 . 18335 NHH 12 . SING C5 C6 no N 12 . 18335 NHH 13 . SING C5 H51 no N 13 . 18335 NHH 14 . SING C5 H52 no N 14 . 18335 NHH 15 . SING C6 C1 no N 15 . 18335 NHH 16 . SING C6 H61 no N 16 . 18335 NHH 17 . SING C6 H62 no N 17 . 18335 NHH 18 . SING C3 C2 no N 18 . 18335 NHH 19 . SING C3 H31 no N 19 . 18335 NHH 20 . SING C3 H32 no N 20 . 18335 NHH 21 . SING C2 C1 no N 21 . 18335 NHH 22 . SING C2 H21 no N 22 . 18335 NHH 23 . SING C2 H22 no N 23 . 18335 NHH 24 . DOUB C1 N1 no N 24 . 18335 NHH 25 . SING N1 N2 no N 25 . 18335 NHH 26 . DOUB N2 C7 no N 26 . 18335 NHH 27 . SING C7 N3 no N 27 . 18335 NHH 28 . SING C7 N4 no N 28 . 18335 NHH 29 . SING N3 HN31 no N 29 . 18335 NHH 30 . SING N3 HN32 no N 30 . 18335 NHH 31 . SING N4 HN41 no N 31 . 18335 NHH 32 . SING N4 HN42 no N 32 . 18335 NHH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18335 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details . _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 gH625-644 'natural abundance' . . 1 $gH625-644 . . 1 . . mM . . . . 18335 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18335 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18335 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18335 _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 6 . pH 18335 1 pressure 1 . atm 18335 1 temperature 273 . K 18335 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18335 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18335 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18335 1 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 18335 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 18335 _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 Varian Unity . 500 . . . 18335 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 18335 _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 COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18335 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18335 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18335 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 18335 _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 . . . . . . . . . 18335 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 18335 _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_1 _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 COSY' . . . 18335 1 2 '2D 1H-1H TOCSY' . . . 18335 1 3 '2D 1H-1H NOESY' . . . 18335 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 1 1 HIS HB2 H 1 3.27 0.01 . 2 . . . A 1 HIS HB2 . 18335 1 2 . 1 1 1 1 HIS HB3 H 1 3.07 0.01 . 2 . . . A 1 HIS HB3 . 18335 1 3 . 1 1 1 1 HIS HD2 H 1 7.30 0.01 . 1 . . . A 1 HIS HD2 . 18335 1 4 . 1 1 1 1 HIS HE1 H 1 8.35 0.01 . 1 . . . A 1 HIS HE1 . 18335 1 5 . 1 1 2 2 GLY H H 1 8.14 0.01 . 1 . . . A 2 GLY H . 18335 1 6 . 1 1 2 2 GLY HA2 H 1 4.19 0.01 . 2 . . . A 2 GLY HA2 . 18335 1 7 . 1 1 2 2 GLY HA3 H 1 3.81 0.01 . 2 . . . A 2 GLY HA3 . 18335 1 8 . 1 1 3 3 LEU H H 1 9.04 0.01 . 1 . . . A 3 LEU H . 18335 1 9 . 1 1 3 3 LEU HA H 1 4.04 0.01 . 1 . . . A 3 LEU HA . 18335 1 10 . 1 1 3 3 LEU HB2 H 1 1.66 0.01 . 2 . . . A 3 LEU HB2 . 18335 1 11 . 1 1 3 3 LEU HG H 1 1.55 0.01 . 1 . . . A 3 LEU HG . 18335 1 12 . 1 1 3 3 LEU HD11 H 1 0.80 0.01 . 2 . . . A 3 LEU HD11 . 18335 1 13 . 1 1 3 3 LEU HD12 H 1 0.80 0.01 . 2 . . . A 3 LEU HD12 . 18335 1 14 . 1 1 3 3 LEU HD13 H 1 0.80 0.01 . 2 . . . A 3 LEU HD13 . 18335 1 15 . 1 1 4 4 ALA H H 1 8.79 0.01 . 1 . . . A 4 ALA H . 18335 1 16 . 1 1 4 4 ALA HA H 1 3.93 0.01 . 1 . . . A 4 ALA HA . 18335 1 17 . 1 1 4 4 ALA HB1 H 1 1.39 0.01 . 1 . . . A 4 ALA HB1 . 18335 1 18 . 1 1 4 4 ALA HB2 H 1 1.39 0.01 . 1 . . . A 4 ALA HB2 . 18335 1 19 . 1 1 4 4 ALA HB3 H 1 1.39 0.01 . 1 . . . A 4 ALA HB3 . 18335 1 20 . 1 1 5 5 SER H H 1 7.83 0.01 . 1 . . . A 5 SER H . 18335 1 21 . 1 1 5 5 SER HA H 1 3.90 0.01 . 1 . . . A 5 SER HA . 18335 1 22 . 1 1 5 5 SER HB2 H 1 3.86 0.01 . 2 . . . A 5 SER HB2 . 18335 1 23 . 1 1 5 5 SER HB3 H 1 3.83 0.01 . 2 . . . A 5 SER HB3 . 18335 1 24 . 1 1 6 6 THR H H 1 8.01 0.01 . 1 . . . A 6 THR H . 18335 1 25 . 1 1 6 6 THR HA H 1 3.90 0.01 . 1 . . . A 6 THR HA . 18335 1 26 . 1 1 6 6 THR HG21 H 1 1.17 0.01 . 1 . . . A 6 THR HG21 . 18335 1 27 . 1 1 6 6 THR HG22 H 1 1.17 0.01 . 1 . . . A 6 THR HG22 . 18335 1 28 . 1 1 6 6 THR HG23 H 1 1.17 0.01 . 1 . . . A 6 THR HG23 . 18335 1 29 . 1 1 7 7 LEU H H 1 7.60 0.01 . 1 . . . A 7 LEU H . 18335 1 30 . 1 1 7 7 LEU HA H 1 4.03 0.01 . 1 . . . A 7 LEU HA . 18335 1 31 . 1 1 7 7 LEU HB2 H 1 1.72 0.01 . 2 . . . A 7 LEU HB2 . 18335 1 32 . 1 1 7 7 LEU HG H 1 1.57 0.01 . 1 . . . A 7 LEU HG . 18335 1 33 . 1 1 7 7 LEU HD11 H 1 1.22 0.01 . 2 . . . A 7 LEU HD11 . 18335 1 34 . 1 1 7 7 LEU HD12 H 1 1.22 0.01 . 2 . . . A 7 LEU HD12 . 18335 1 35 . 1 1 7 7 LEU HD13 H 1 1.22 0.01 . 2 . . . A 7 LEU HD13 . 18335 1 36 . 1 1 8 8 THR H H 1 7.42 0.01 . 1 . . . A 8 THR H . 18335 1 37 . 1 1 8 8 THR HA H 1 4.05 0.01 . 1 . . . A 8 THR HA . 18335 1 38 . 1 1 8 8 THR HB H 1 3.87 0.01 . 1 . . . A 8 THR HB . 18335 1 39 . 1 1 9 9 ARG H H 1 7.65 0.01 . 1 . . . A 9 ARG H . 18335 1 40 . 1 1 9 9 ARG HA H 1 4.04 0.01 . 1 . . . A 9 ARG HA . 18335 1 41 . 1 1 9 9 ARG HB3 H 1 1.79 0.01 . 2 . . . A 9 ARG HB3 . 18335 1 42 . 1 1 9 9 ARG HG2 H 1 1.62 0.01 . 2 . . . A 9 ARG HG2 . 18335 1 43 . 1 1 10 10 TRP H H 1 7.94 0.01 . 1 . . . A 10 TRP H . 18335 1 44 . 1 1 10 10 TRP HA H 1 4.49 0.01 . 1 . . . A 10 TRP HA . 18335 1 45 . 1 1 10 10 TRP HB2 H 1 3.21 0.01 . 2 . . . A 10 TRP HB2 . 18335 1 46 . 1 1 10 10 TRP HB3 H 1 3.40 0.01 . 2 . . . A 10 TRP HB3 . 18335 1 47 . 1 1 10 10 TRP HD1 H 1 7.27 0.01 . 1 . . . A 10 TRP HD1 . 18335 1 48 . 1 1 10 10 TRP HE1 H 1 10.55 0.01 . 1 . . . A 10 TRP HE1 . 18335 1 49 . 1 1 10 10 TRP HZ2 H 1 7.35 0.01 . 1 . . . A 10 TRP HZ2 . 18335 1 50 . 1 1 10 10 TRP HH2 H 1 7.33 0.01 . 1 . . . A 10 TRP HH2 . 18335 1 51 . 1 1 11 11 ALA H H 1 8.20 0.01 . 1 . . . A 11 ALA H . 18335 1 52 . 1 1 11 11 ALA HA H 1 3.95 0.01 . 1 . . . A 11 ALA HA . 18335 1 53 . 1 1 11 11 ALA HB1 H 1 1.30 0.01 . 1 . . . A 11 ALA HB1 . 18335 1 54 . 1 1 11 11 ALA HB2 H 1 1.30 0.01 . 1 . . . A 11 ALA HB2 . 18335 1 55 . 1 1 11 11 ALA HB3 H 1 1.30 0.01 . 1 . . . A 11 ALA HB3 . 18335 1 56 . 1 1 12 12 HIS H H 1 7.53 0.01 . 1 . . . A 12 HIS H . 18335 1 57 . 1 1 12 12 HIS HA H 1 4.37 0.01 . 1 . . . A 12 HIS HA . 18335 1 58 . 1 1 12 12 HIS HB2 H 1 2.78 0.01 . 2 . . . A 12 HIS HB2 . 18335 1 59 . 1 1 12 12 HIS HB3 H 1 3.09 0.01 . 2 . . . A 12 HIS HB3 . 18335 1 60 . 1 1 12 12 HIS HD2 H 1 6.90 0.01 . 1 . . . A 12 HIS HD2 . 18335 1 61 . 1 1 12 12 HIS HE1 H 1 8.45 0.01 . 1 . . . A 12 HIS HE1 . 18335 1 62 . 1 1 13 13 TYR H H 1 8.02 0.01 . 1 . . . A 13 TYR H . 18335 1 63 . 1 1 13 13 TYR HA H 1 4.02 0.01 . 1 . . . A 13 TYR HA . 18335 1 64 . 1 1 13 13 TYR HB3 H 1 3.04 0.01 . 2 . . . A 13 TYR HB3 . 18335 1 65 . 1 1 13 13 TYR HD2 H 1 6.99 0.01 . 3 . . . A 13 TYR HD2 . 18335 1 66 . 1 1 13 13 TYR HE2 H 1 6.71 0.01 . 3 . . . A 13 TYR HE2 . 18335 1 67 . 1 1 14 14 ASN H H 1 8.18 0.01 . 1 . . . A 14 ASN H . 18335 1 68 . 1 1 14 14 ASN HA H 1 4.25 0.01 . 1 . . . A 14 ASN HA . 18335 1 69 . 1 1 14 14 ASN HB3 H 1 2.52 0.01 . 2 . . . A 14 ASN HB3 . 18335 1 70 . 1 1 14 14 ASN HD21 H 1 6.66 0.01 . 2 . . . A 14 ASN HD21 . 18335 1 71 . 1 1 14 14 ASN HD22 H 1 7.32 0.01 . 2 . . . A 14 ASN HD22 . 18335 1 72 . 1 1 15 15 ALA H H 1 7.77 0.01 . 1 . . . A 15 ALA H . 18335 1 73 . 1 1 15 15 ALA HA H 1 4.00 0.01 . 1 . . . A 15 ALA HA . 18335 1 74 . 1 1 15 15 ALA HB1 H 1 1.35 0.01 . 1 . . . A 15 ALA HB1 . 18335 1 75 . 1 1 15 15 ALA HB2 H 1 1.35 0.01 . 1 . . . A 15 ALA HB2 . 18335 1 76 . 1 1 15 15 ALA HB3 H 1 1.35 0.01 . 1 . . . A 15 ALA HB3 . 18335 1 77 . 1 1 16 16 LEU H H 1 7.83 0.01 . 1 . . . A 16 LEU H . 18335 1 78 . 1 1 16 16 LEU HA H 1 4.11 0.01 . 1 . . . A 16 LEU HA . 18335 1 79 . 1 1 16 16 LEU HB2 H 1 1.72 0.01 . 2 . . . A 16 LEU HB2 . 18335 1 80 . 1 1 16 16 LEU HD11 H 1 0.96 0.01 . 2 . . . A 16 LEU HD11 . 18335 1 81 . 1 1 16 16 LEU HD12 H 1 0.96 0.01 . 2 . . . A 16 LEU HD12 . 18335 1 82 . 1 1 16 16 LEU HD13 H 1 0.96 0.01 . 2 . . . A 16 LEU HD13 . 18335 1 83 . 1 1 17 17 ILE H H 1 7.52 0.01 . 1 . . . A 17 ILE H . 18335 1 84 . 1 1 17 17 ILE HA H 1 3.86 0.01 . 1 . . . A 17 ILE HA . 18335 1 85 . 1 1 17 17 ILE HB H 1 1.81 0.01 . 1 . . . A 17 ILE HB . 18335 1 86 . 1 1 17 17 ILE HG12 H 1 1.57 0.01 . 2 . . . A 17 ILE HG12 . 18335 1 87 . 1 1 17 17 ILE HG13 H 1 1.12 0.01 . 2 . . . A 17 ILE HG13 . 18335 1 88 . 1 1 17 17 ILE HD11 H 1 0.78 0.01 . 1 . . . A 17 ILE HD11 . 18335 1 89 . 1 1 17 17 ILE HD12 H 1 0.78 0.01 . 1 . . . A 17 ILE HD12 . 18335 1 90 . 1 1 17 17 ILE HD13 H 1 0.78 0.01 . 1 . . . A 17 ILE HD13 . 18335 1 91 . 1 1 18 18 ARG H H 1 7.64 0.01 . 1 . . . A 18 ARG H . 18335 1 92 . 1 1 18 18 ARG HA H 1 4.06 0.01 . 1 . . . A 18 ARG HA . 18335 1 93 . 1 1 18 18 ARG HB2 H 1 1.70 0.01 . 2 . . . A 18 ARG HB2 . 18335 1 94 . 1 1 18 18 ARG HG2 H 1 1.35 0.01 . 2 . . . A 18 ARG HG2 . 18335 1 95 . 1 1 19 19 ALA H H 1 7.59 0.01 . 1 . . . A 19 ALA H . 18335 1 96 . 1 1 19 19 ALA HA H 1 4.13 0.01 . 1 . . . A 19 ALA HA . 18335 1 97 . 1 1 19 19 ALA HB1 H 1 1.22 0.01 . 1 . . . A 19 ALA HB1 . 18335 1 98 . 1 1 19 19 ALA HB2 H 1 1.22 0.01 . 1 . . . A 19 ALA HB2 . 18335 1 99 . 1 1 19 19 ALA HB3 H 1 1.22 0.01 . 1 . . . A 19 ALA HB3 . 18335 1 100 . 1 1 20 20 PHE H H 1 7.41 0.01 . 1 . . . A 20 PHE H . 18335 1 101 . 1 1 20 20 PHE HA H 1 4.35 0.01 . 1 . . . A 20 PHE HA . 18335 1 102 . 1 1 20 20 PHE HB2 H 1 2.94 0.01 . 2 . . . A 20 PHE HB2 . 18335 1 103 . 1 1 20 20 PHE HB3 H 1 3.13 0.01 . 2 . . . A 20 PHE HB3 . 18335 1 104 . 1 1 20 20 PHE HD2 H 1 6.83 0.01 . 3 . . . A 20 PHE HD2 . 18335 1 105 . 1 1 20 20 PHE HE2 H 1 6.96 0.01 . 3 . . . A 20 PHE HE2 . 18335 1 stop_ save_