data_18958

#######################
#  Entry information  #
#######################

save_entry_information
   _Entry.Sf_category                    entry_information
   _Entry.Sf_framecode                   entry_information
   _Entry.ID                             18958
   _Entry.Title                         
;
The Integrin L Transmembrane Domain in Bicelles: Structure and Interaction with Integrin 2
;
   _Entry.Type                           macromolecule
   _Entry.Version_type                   original
   _Entry.Submission_date                2013-01-17
   _Entry.Accession_date                 2013-01-17
   _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 Wahyu Surya   . . . 18958 
      2 Yan   Li      . . . 18958 
      3 Oscar Millet  . . . 18958 
      4 Tammo Diercks . . . 18958 
      5 Jaume Torres  . . . 18958 

   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' . 18958 

   stop_

   loop_
      _Struct_keywords.Keywords
      _Struct_keywords.Text
      _Struct_keywords.Entry_ID

      'integrin aL TM domain' . 18958 

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

      assigned_chemical_shifts 1 18958 

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

      '13C chemical shifts' 170 18958 
      '15N chemical shifts'  54 18958 
      '1H chemical shifts'  408 18958 

   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 . . 2014-02-17 2013-01-17 update   BMRB   'update entry citation' 18958 
      1 . . 2014-01-27 2013-01-17 original author 'original release'      18958 

   stop_

save_


###############
#  Citations  #
###############

save_entry_citation
   _Citation.Sf_category                  citations
   _Citation.Sf_framecode                 entry_citation
   _Citation.Entry_ID                     18958
   _Citation.ID                           1
   _Citation.Class                       'entry citation'
   _Citation.CAS_abstract_code            .
   _Citation.MEDLINE_UI_code              .
   _Citation.DOI                          .
   _Citation.PubMed_ID                    24069290
   _Citation.Full_citation                .
   _Citation.Title                       'Transmembrane and Juxtamembrane Structure of L Integrin in Bicelles.'
   _Citation.Status                       published
   _Citation.Type                         journal
   _Citation.Journal_abbrev              'PLoS ONE'
   _Citation.Journal_name_full           'PloS one'
   _Citation.Journal_volume               8
   _Citation.Journal_issue                9
   _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                   e74281
   _Citation.Page_last                    e74281
   _Citation.Year                         2013
   _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 Wahyu Surya   . . . 18958 1 
      2 Yan   Li      . . . 18958 1 
      3 Oscar Millet  . . . 18958 1 
      4 Tammo Diercks . . . 18958 1 
      5 Jaume Torres  . . . 18958 1 

   stop_

save_


#############################################
#  Molecular system (assembly) description  #
#############################################

save_assembly
   _Assembly.Sf_category                       assembly
   _Assembly.Sf_framecode                      assembly
   _Assembly.Entry_ID                          18958
   _Assembly.ID                                1
   _Assembly.Name                             'Integrin L Transmembrane Domain'
   _Assembly.BMRB_code                         .
   _Assembly.Number_of_components              14
   _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 integrin_aL_TM_domain 1 $integrin_aL_TM_domain A . yes native no no . . . 18958 1 
       2 PL                    2 $PL                    B . yes native no no . . . 18958 1 
       3 LL5_1                 3 $entity_LL5            C . yes native no no . . . 18958 1 
       4 LL5_2                 3 $entity_LL5            D . yes native no no . . . 18958 1 
       5 LL5_3                 3 $entity_LL5            E . yes native no no . . . 18958 1 
       6 LL5_4                 3 $entity_LL5            F . yes native no no . . . 18958 1 
       7 LL5_5                 3 $entity_LL5            G . yes native no no . . . 18958 1 
       8 ORI_1                 4 $entity_ORI            H . yes native no no . . . 18958 1 
       9 LL5_6                 3 $entity_LL5            I . yes native no no . . . 18958 1 
      10 LL5_7                 3 $entity_LL5            J . yes native no no . . . 18958 1 
      11 LL5_8                 3 $entity_LL5            K . yes native no no . . . 18958 1 
      12 LL5_9                 3 $entity_LL5            L . yes native no no . . . 18958 1 
      13 LL5_10                3 $entity_LL5            M . yes native no no . . . 18958 1 
      14 ORI_2                 4 $entity_ORI            N . yes native no no . . . 18958 1 

   stop_

save_


    ####################################
    #  Biological polymers and ligands #
    ####################################

save_integrin_aL_TM_domain
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      integrin_aL_TM_domain
   _Entity.Entry_ID                          18958
   _Entity.ID                                1
   _Entity.BMRB_code                         .
   _Entity.Name                              integrin_aL_TM_domain
   _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      
;
SNADVVYEKQMLYLYVLSGI
GGLLLLLLIFIVLYKVGFFK
RNLKEKMEAG
;
   _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                50
   _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                    5717.965
   _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  2M3E         . "The Integrin Alpha L Transmembrane Domain In Bicelles: Structure And Interaction With Integrin Beta 2"                           . . . . . 100.00   50 100.00 100.00 6.90e-24 . . . . 18958 1 
       2 no DBJ  BAG36913     . "unnamed protein product [Homo sapiens]"                                                                                          . . . . .  94.00 1170 100.00 100.00 6.62e-08 . . . . 18958 1 
       3 no DBJ  BAG64283     . "unnamed protein product [Homo sapiens]"                                                                                          . . . . .  94.00  404 100.00 100.00 3.52e-08 . . . . 18958 1 
       4 no EMBL CAA68747     . "unnamed protein product [Homo sapiens]"                                                                                          . . . . .  94.00 1170 100.00 100.00 6.81e-08 . . . . 18958 1 
       5 no GB   AAC31672     . "leukocyte function-associated molecule-1 alpha subunit [Homo sapiens]"                                                           . . . . .  94.00 1223 100.00 100.00 7.43e-08 . . . . 18958 1 
       6 no GB   AAH08777     . "ITGAL protein [Homo sapiens]"                                                                                                    . . . . .  94.00 1086 100.00 100.00 7.06e-08 . . . . 18958 1 
       7 no GB   AAP88867     . "integrin, alpha L (antigen CD11A (p180), lymphocyte function-associated antigen 1; alpha polypeptide) [synthetic construct]"     . . . . .  94.00 1087 100.00 100.00 6.55e-08 . . . . 18958 1 
       8 no GB   AAQ14923     . "leukocyte-associated molecule-1 alpha subunit [Pan troglodytes]"                                                                 . . . . .  94.00 1170 100.00 100.00 6.68e-08 . . . . 18958 1 
       9 no GB   AAX29152     . "integrin alpha L, partial [synthetic construct]"                                                                                 . . . . .  94.00 1087 100.00 100.00 6.55e-08 . . . . 18958 1 
      10 no REF  NP_001029341 . "integrin alpha-L [Pan troglodytes]"                                                                                              . . . . .  94.00 1170 100.00 100.00 6.68e-08 . . . . 18958 1 
      11 no REF  NP_001107852 . "integrin alpha-L isoform b precursor [Homo sapiens]"                                                                             . . . . .  94.00 1086 100.00 100.00 7.06e-08 . . . . 18958 1 
      12 no REF  NP_002200    . "integrin alpha-L isoform a precursor [Homo sapiens]"                                                                             . . . . .  94.00 1170 100.00 100.00 6.68e-08 . . . . 18958 1 
      13 no REF  XP_001100800 . "PREDICTED: integrin alpha-L [Macaca mulatta]"                                                                                    . . . . .  94.00  843 100.00 100.00 6.18e-08 . . . . 18958 1 
      14 no REF  XP_002826387 . "PREDICTED: integrin alpha-L-like, partial [Pongo abelii]"                                                                        . . . . .  94.00  225 100.00 100.00 1.12e-08 . . . . 18958 1 
      15 no SP   P20701       . "RecName: Full=Integrin alpha-L; AltName: Full=CD11 antigen-like family member A; AltName: Full=Leukocyte adhesion glycoprotein " . . . . .  94.00 1170 100.00 100.00 6.68e-08 . . . . 18958 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 1054 SER . 18958 1 
       2 1055 ASN . 18958 1 
       3 1056 ALA . 18958 1 
       4 1057 ASP . 18958 1 
       5 1058 VAL . 18958 1 
       6 1059 VAL . 18958 1 
       7 1060 TYR . 18958 1 
       8 1061 GLU . 18958 1 
       9 1062 LYS . 18958 1 
      10 1063 GLN . 18958 1 
      11 1064 MET . 18958 1 
      12 1065 LEU . 18958 1 
      13 1066 TYR . 18958 1 
      14 1067 LEU . 18958 1 
      15 1068 TYR . 18958 1 
      16 1069 VAL . 18958 1 
      17 1070 LEU . 18958 1 
      18 1071 SER . 18958 1 
      19 1072 GLY . 18958 1 
      20 1073 ILE . 18958 1 
      21 1074 GLY . 18958 1 
      22 1075 GLY . 18958 1 
      23 1076 LEU . 18958 1 
      24 1077 LEU . 18958 1 
      25 1078 LEU . 18958 1 
      26 1079 LEU . 18958 1 
      27 1080 LEU . 18958 1 
      28 1081 LEU . 18958 1 
      29 1082 ILE . 18958 1 
      30 1083 PHE . 18958 1 
      31 1084 ILE . 18958 1 
      32 1085 VAL . 18958 1 
      33 1086 LEU . 18958 1 
      34 1087 TYR . 18958 1 
      35 1088 LYS . 18958 1 
      36 1089 VAL . 18958 1 
      37 1090 GLY . 18958 1 
      38 1091 PHE . 18958 1 
      39 1092 PHE . 18958 1 
      40 1093 LYS . 18958 1 
      41 1094 ARG . 18958 1 
      42 1095 ASN . 18958 1 
      43 1096 LEU . 18958 1 
      44 1097 LYS . 18958 1 
      45 1098 GLU . 18958 1 
      46 1099 LYS . 18958 1 
      47 1100 MET . 18958 1 
      48 1101 GLU . 18958 1 
      49 1102 ALA . 18958 1 
      50 1103 GLY . 18958 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

      . SER  1  1 18958 1 
      . ASN  2  2 18958 1 
      . ALA  3  3 18958 1 
      . ASP  4  4 18958 1 
      . VAL  5  5 18958 1 
      . VAL  6  6 18958 1 
      . TYR  7  7 18958 1 
      . GLU  8  8 18958 1 
      . LYS  9  9 18958 1 
      . GLN 10 10 18958 1 
      . MET 11 11 18958 1 
      . LEU 12 12 18958 1 
      . TYR 13 13 18958 1 
      . LEU 14 14 18958 1 
      . TYR 15 15 18958 1 
      . VAL 16 16 18958 1 
      . LEU 17 17 18958 1 
      . SER 18 18 18958 1 
      . GLY 19 19 18958 1 
      . ILE 20 20 18958 1 
      . GLY 21 21 18958 1 
      . GLY 22 22 18958 1 
      . LEU 23 23 18958 1 
      . LEU 24 24 18958 1 
      . LEU 25 25 18958 1 
      . LEU 26 26 18958 1 
      . LEU 27 27 18958 1 
      . LEU 28 28 18958 1 
      . ILE 29 29 18958 1 
      . PHE 30 30 18958 1 
      . ILE 31 31 18958 1 
      . VAL 32 32 18958 1 
      . LEU 33 33 18958 1 
      . TYR 34 34 18958 1 
      . LYS 35 35 18958 1 
      . VAL 36 36 18958 1 
      . GLY 37 37 18958 1 
      . PHE 38 38 18958 1 
      . PHE 39 39 18958 1 
      . LYS 40 40 18958 1 
      . ARG 41 41 18958 1 
      . ASN 42 42 18958 1 
      . LEU 43 43 18958 1 
      . LYS 44 44 18958 1 
      . GLU 45 45 18958 1 
      . LYS 46 46 18958 1 
      . MET 47 47 18958 1 
      . GLU 48 48 18958 1 
      . ALA 49 49 18958 1 
      . GLY 50 50 18958 1 

   stop_

save_


save_PL
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      PL
   _Entity.Entry_ID                          18958
   _Entity.ID                                2
   _Entity.BMRB_code                         .
   _Entity.Name                              PL
   _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   no
   _Entity.Ambiguous_chem_comp_sites         .
   _Entity.Nstd_monomer                      .
   _Entity.Nstd_chirality                    no
   _Entity.Nstd_linkage                      no
   _Entity.Nonpolymer_comp_ID                .
   _Entity.Nonpolymer_comp_label             .
   _Entity.Number_of_monomers                .
   _Entity.Number_of_nonpolymer_components   .
   _Entity.Paramagnetic                      no
   _Entity.Thiol_state                      'not present'
   _Entity.Src_method                        syn
   _Entity.Parent_entity_ID                  .
   _Entity.Fragment                          .
   _Entity.Mutation                          .
   _Entity.EC_number                         .
   _Entity.Calc_isoelectric_point            .
   _Entity.Formula_weight                    .
   _Entity.Formula_weight_exptl              .
   _Entity.Formula_weight_exptl_meth         .
   _Entity.Details                           .
   _Entity.DB_query_date                     .
   _Entity.DB_query_revised_last_date        .

save_


save_entity_LL5
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      entity_LL5
   _Entity.Entry_ID                          18958
   _Entity.ID                                3
   _Entity.BMRB_code                         LL5
   _Entity.Name                              (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one
   _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                LL5
   _Entity.Nonpolymer_comp_label            $chem_comp_LL5
   _Entity.Number_of_monomers                .
   _Entity.Number_of_nonpolymer_components   1
   _Entity.Paramagnetic                      no
   _Entity.Thiol_state                      'not present'
   _Entity.Src_method                        .
   _Entity.Parent_entity_ID                  3
   _Entity.Fragment                          .
   _Entity.Mutation                          .
   _Entity.EC_number                         .
   _Entity.Calc_isoelectric_point            .
   _Entity.Formula_weight                    334.436
   _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

      (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one BMRB 18958 3 

   stop_

   loop_
      _Entity_systematic_name.Name
      _Entity_systematic_name.Naming_system
      _Entity_systematic_name.Entry_ID
      _Entity_systematic_name.Entity_ID

      (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one  BMRB               18958 3 
      LL5                                                                                           'Three letter code' 18958 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 LL5 $chem_comp_LL5 18958 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 LL5 C14  18958 3 
       2 1 LL5 C19  18958 3 
       3 1 LL5 C2   18958 3 
       4 1 LL5 C20  18958 3 
       5 1 LL5 C21  18958 3 
       6 1 LL5 C22  18958 3 
       7 1 LL5 C24  18958 3 
       8 1 LL5 C27  18958 3 
       9 1 LL5 C29  18958 3 
      10 1 LL5 C3   18958 3 
      11 1 LL5 C30  18958 3 
      12 1 LL5 C31  18958 3 
      13 1 LL5 C4   18958 3 
      14 1 LL5 C5   18958 3 
      15 1 LL5 C6   18958 3 
      16 1 LL5 C7   18958 3 
      17 1 LL5 H19  18958 3 
      18 1 LL5 H2   18958 3 
      19 1 LL5 H20  18958 3 
      20 1 LL5 H21  18958 3 
      21 1 LL5 H21A 18958 3 
      22 1 LL5 H21B 18958 3 
      23 1 LL5 H22  18958 3 
      24 1 LL5 H22A 18958 3 
      25 1 LL5 H22B 18958 3 
      26 1 LL5 H29  18958 3 
      27 1 LL5 H2A  18958 3 
      28 1 LL5 H3   18958 3 
      29 1 LL5 H30  18958 3 
      30 1 LL5 H31  18958 3 
      31 1 LL5 H3A  18958 3 
      32 1 LL5 H4   18958 3 
      33 1 LL5 H5   18958 3 
      34 1 LL5 H5A  18958 3 
      35 1 LL5 H6   18958 3 
      36 1 LL5 H6A  18958 3 
      37 1 LL5 HN33 18958 3 
      38 1 LL5 HN3A 18958 3 
      39 1 LL5 N1   18958 3 
      40 1 LL5 N23  18958 3 
      41 1 LL5 N25  18958 3 
      42 1 LL5 N33  18958 3 
      43 1 LL5 O26  18958 3 
      44 1 LL5 O32  18958 3 
      45 1 LL5 S28  18958 3 

   stop_

save_


save_entity_ORI
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      entity_ORI
   _Entity.Entry_ID                          18958
   _Entity.ID                                4
   _Entity.BMRB_code                         ORI
   _Entity.Name                             '4-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid'
   _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                ORI
   _Entity.Nonpolymer_comp_label            $chem_comp_ORI
   _Entity.Number_of_monomers                .
   _Entity.Number_of_nonpolymer_components   1
   _Entity.Paramagnetic                      .
   _Entity.Thiol_state                       .
   _Entity.Src_method                        .
   _Entity.Parent_entity_ID                  .
   _Entity.Fragment                          .
   _Entity.Mutation                          .
   _Entity.EC_number                         .
   _Entity.Calc_isoelectric_point            .
   _Entity.Formula_weight                    328.342
   _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

      '4-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid' BMRB 18958 4 

   stop_

   loop_
      _Entity_systematic_name.Name
      _Entity_systematic_name.Naming_system
      _Entity_systematic_name.Entry_ID
      _Entity_systematic_name.Entity_ID

      '4-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid'  BMRB               18958 4 
       ORI                                                             'Three letter code' 18958 4 

   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 ORI $chem_comp_ORI 18958 4 

   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       18958
   _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 $integrin_aL_TM_domain . 9606 organism . 'Homo sapiens' Humans . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18958 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       18958
   _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 $integrin_aL_TM_domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . 'BL21 codon-plus' . . . . . . 18958 1 

   stop_

save_


    #################################
    #  Polymer residues and ligands #
    #################################

save_chem_comp_PL
   _Chem_comp.Sf_category                       chem_comp
   _Chem_comp.Sf_framecode                      chem_comp_PL
   _Chem_comp.Entry_ID                          18958
   _Chem_comp.ID                                PL
   _Chem_comp.Provenance                        .
   _Chem_comp.Name                              .
   _Chem_comp.Type                              .
   _Chem_comp.BMRB_code                         .
   _Chem_comp.PDB_code                          PL
   _Chem_comp.Ambiguous_flag                    .
   _Chem_comp.Initial_date                      .
   _Chem_comp.Modified_date                     .
   _Chem_comp.Release_status                    .
   _Chem_comp.Replaced_by                       .
   _Chem_comp.Replaces                          .
   _Chem_comp.One_letter_code                   .
   _Chem_comp.Three_letter_code                 .
   _Chem_comp.Number_atoms_all                  .
   _Chem_comp.Number_atoms_nh                   .
   _Chem_comp.PubChem_code                      .
   _Chem_comp.Subcomponent_list                 .
   _Chem_comp.InChI_code                        .
   _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                     .
   _Chem_comp.Paramagnetic                      no
   _Chem_comp.Aromatic                          no
   _Chem_comp.Formula                           .
   _Chem_comp.Formula_weight                    .
   _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    .
   _Chem_comp.Ideal_coordinates_details         .
   _Chem_comp.Ideal_coordinates_missing_flag    .
   _Chem_comp.Model_coordinates_db_code         .
   _Chem_comp.Processing_site                   .
   _Chem_comp.Vendor                            .
   _Chem_comp.Vendor_product_code               .
   _Chem_comp.Details                           .
   _Chem_comp.DB_query_date                     .
   _Chem_comp.DB_last_query_revised_last_date   .

save_


save_chem_comp_LL5
   _Chem_comp.Sf_category                       chem_comp
   _Chem_comp.Sf_framecode                      chem_comp_LL5
   _Chem_comp.Entry_ID                          18958
   _Chem_comp.ID                                LL5
   _Chem_comp.Provenance                        PDB
   _Chem_comp.Name                              (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one
   _Chem_comp.Type                              NON-POLYMER
   _Chem_comp.BMRB_code                         LL5
   _Chem_comp.PDB_code                          LL5
   _Chem_comp.Ambiguous_flag                    no
   _Chem_comp.Initial_date                      2012-11-20
   _Chem_comp.Modified_date                     2012-11-20
   _Chem_comp.Release_status                    REL
   _Chem_comp.Replaced_by                       .
   _Chem_comp.Replaces                          .
   _Chem_comp.One_letter_code                   .
   _Chem_comp.Three_letter_code                 LL5
   _Chem_comp.Number_atoms_all                  45
   _Chem_comp.Number_atoms_nh                   23
   _Chem_comp.PubChem_code                      .
   _Chem_comp.Subcomponent_list                 .
   _Chem_comp.InChI_code                        InChI=1S/C16H22N4O2S/c1-10(2)13(17)16(21)20-7-5-11(6-8-20)15-18-14(19-22-15)12-4-3-9-23-12/h3-4,9-11,13H,5-8,17H2,1-2H3/t13-/m0/s1
   _Chem_comp.Mon_nstd_flag                     .
   _Chem_comp.Mon_nstd_class                    .
   _Chem_comp.Mon_nstd_details                  .
   _Chem_comp.Mon_nstd_parent                   .
   _Chem_comp.Mon_nstd_parent_comp_ID           .
   _Chem_comp.Std_deriv_one_letter_code         .
   _Chem_comp.Std_deriv_three_letter_code       .
   _Chem_comp.Std_deriv_BMRB_code               .
   _Chem_comp.Std_deriv_PDB_code                .
   _Chem_comp.Std_deriv_chem_comp_name          .
   _Chem_comp.Synonyms                          .
   _Chem_comp.Formal_charge                     0
   _Chem_comp.Paramagnetic                      no
   _Chem_comp.Aromatic                          yes
   _Chem_comp.Formula                          'C16 H22 N4 O2 S'
   _Chem_comp.Formula_weight                    334.436
   _Chem_comp.Formula_mono_iso_wt_nat           .
   _Chem_comp.Formula_mono_iso_wt_13C           .
   _Chem_comp.Formula_mono_iso_wt_15N           .
   _Chem_comp.Formula_mono_iso_wt_13C_15N       .
   _Chem_comp.Image_file_name                   .
   _Chem_comp.Image_file_format                 .
   _Chem_comp.Topo_file_name                    .
   _Chem_comp.Topo_file_format                  .
   _Chem_comp.Struct_file_name                  .
   _Chem_comp.Struct_file_format                .
   _Chem_comp.Stereochem_param_file_name        .
   _Chem_comp.Stereochem_param_file_format      .
   _Chem_comp.Model_details                     .
   _Chem_comp.Model_erf                         .
   _Chem_comp.Model_source                      .
   _Chem_comp.Model_coordinates_details         .
   _Chem_comp.Model_coordinates_missing_flag    no
   _Chem_comp.Ideal_coordinates_details         Corina
   _Chem_comp.Ideal_coordinates_missing_flag    no
   _Chem_comp.Model_coordinates_db_code         3Q0W
   _Chem_comp.Processing_site                   RCSB
   _Chem_comp.Vendor                            .
   _Chem_comp.Vendor_product_code               .
   _Chem_comp.Details                           .
   _Chem_comp.DB_query_date                     .
   _Chem_comp.DB_last_query_revised_last_date   .

   loop_
      _Chem_comp_descriptor.Descriptor
      _Chem_comp_descriptor.Type
      _Chem_comp_descriptor.Program
      _Chem_comp_descriptor.Program_version
      _Chem_comp_descriptor.Entry_ID
      _Chem_comp_descriptor.Comp_ID

      CC(C)C(C(=O)N1CCC(CC1)c2nc(no2)c3cccs3)N                                                                                           SMILES           'OpenEye OEToolkits' 1.7.0     18958 LL5 
      CC(C)[C@@H](C(=O)N1CCC(CC1)c2nc(no2)c3cccs3)N                                                                                      SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0     18958 LL5 
      CC(C)[C@H](N)C(=O)N1CC[C@H](CC1)c2onc(n2)c3sccc3                                                                                   SMILES_CANONICAL  CACTVS                  3.370 18958 LL5 
      CC(C)[CH](N)C(=O)N1CC[CH](CC1)c2onc(n2)c3sccc3                                                                                     SMILES            CACTVS                  3.370 18958 LL5 
      InChI=1S/C16H22N4O2S/c1-10(2)13(17)16(21)20-7-5-11(6-8-20)15-18-14(19-22-15)12-4-3-9-23-12/h3-4,9-11,13H,5-8,17H2,1-2H3/t13-/m0/s1 InChI             InChI                   1.03  18958 LL5 
      O=C(N3CCC(c1onc(n1)c2sccc2)CC3)C(N)C(C)C                                                                                           SMILES            ACDLabs                12.01  18958 LL5 
      XUGKZTMKTMWUPY-ZDUSSCGKSA-N                                                                                                        InChIKey          InChI                   1.03  18958 LL5 

   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

      (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one 'SYSTEMATIC NAME'  ACDLabs                12.01 18958 LL5 
      (2S)-2-azanyl-3-methyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one  'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0    18958 LL5 

   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

      C22  C22  C22  C22  . C . . N 0 . . . 1 no  no . . . . 37.123 . 61.689 . 11.818 . -4.798 -2.170 -0.219  1 . 18958 LL5 
      C20  C20  C20  C20  . C . . N 0 . . . 1 no  no . . . . 37.656 . 60.493 . 12.576 . -5.755 -1.036  0.155  2 . 18958 LL5 
      C21  C21  C21  C21  . C . . N 0 . . . 1 no  no . . . . 38.823 . 60.761 . 13.575 . -6.718 -1.519  1.242  3 . 18958 LL5 
      C19  C19  C19  C19  . C . . S 0 . . . 1 no  no . . . . 36.486 . 59.759 . 13.301 . -4.953  0.157  0.678  4 . 18958 LL5 
      N33  N33  N33  N33  . N . . N 0 . . . 1 no  no . . . . 36.890 . 58.319 . 13.254 . -5.875  1.195  1.157  5 . 18958 LL5 
      C7   C7   C7   C7   . C . . N 0 . . . 1 no  no . . . . 35.177 . 59.969 . 12.515 . -4.101  0.715 -0.433  6 . 18958 LL5 
      O32  O32  O32  O32  . O . . N 0 . . . 1 no  no . . . . 34.854 . 59.272 . 11.529 . -4.507  1.643 -1.100  7 . 18958 LL5 
      N1   N1   N1   N1   . N . . N 0 . . . 1 no  no . . . . 34.306 . 60.894 . 12.856 . -2.889  0.184 -0.686  8 . 18958 LL5 
      C2   C2   C2   C2   . C . . N 0 . . . 1 no  no . . . . 34.536 . 61.889 . 13.937 . -2.082  0.663 -1.816  9 . 18958 LL5 
      C3   C3   C3   C3   . C . . N 0 . . . 1 no  no . . . . 34.750 . 63.227 . 13.202 . -0.696  1.063 -1.298 10 . 18958 LL5 
      C6   C6   C6   C6   . C . . N 0 . . . 1 no  no . . . . 33.094 . 61.142 . 12.042 . -2.346 -0.882  0.168 11 . 18958 LL5 
      C5   C5   C5   C5   . C . . N 0 . . . 1 no  no . . . . 33.180 . 62.540 . 11.385 . -0.958 -0.462  0.659 12 . 18958 LL5 
      C4   C4   C4   C4   . C . . N 0 . . . 1 no  no . . . . 33.474 . 63.619 . 12.487 . -0.080 -0.116 -0.540 13 . 18958 LL5 
      C14  C14  C14  C14  . C . . N 0 . . . 1 yes no . . . . 33.648 . 64.966 . 11.807 .  1.297  0.266 -0.062 14 . 18958 LL5 
      N23  N23  N23  N23  . N . . N 0 . . . 1 yes no . . . . 33.288 . 66.072 . 12.334 .  2.421 -0.330 -0.373 15 . 18958 LL5 
      O26  O26  O26  O26  . O . . N 0 . . . 1 yes no . . . . 34.194 . 65.137 . 10.621 .  1.601  1.279  0.756 16 . 18958 LL5 
      N25  N25  N25  N25  . N . . N 0 . . . 1 yes no . . . . 34.202 . 66.600 . 10.421 .  2.798  1.316  0.946 17 . 18958 LL5 
      C24  C24  C24  C24  . C . . N 0 . . . 1 yes no . . . . 33.582 . 67.079 . 11.476 .  3.388  0.352  0.284 18 . 18958 LL5 
      C27  C27  C27  C27  . C . . N 0 . . . 1 yes no . . . . 33.353 . 68.399 . 11.714 .  4.837  0.064  0.258 19 . 18958 LL5 
      C31  C31  C31  C31  . C . . N 0 . . . 1 yes no . . . . 33.060 . 68.968 . 12.862 .  5.781  0.760  0.922 20 . 18958 LL5 
      C30  C30  C30  C30  . C . . N 0 . . . 1 yes no . . . . 33.007 . 70.337 . 12.688 .  7.069  0.302  0.743 21 . 18958 LL5 
      C29  C29  C29  C29  . C . . N 0 . . . 1 yes no . . . . 33.225 . 70.903 . 11.454 .  7.185 -0.762 -0.059 22 . 18958 LL5 
      S28  S28  S28  S28  . S . . N 0 . . . 1 yes no . . . . 33.550 . 69.588 . 10.497 .  5.596 -1.246 -0.637 23 . 18958 LL5 
      H22  H22  H22  H22  . H . . N 0 . . . 1 no  no . . . . 37.953 . 62.201 . 11.310 . -4.175 -2.418  0.640 24 . 18958 LL5 
      H22A H22A H22A H22A . H . . N 0 . . . 0 no  no . . . . 36.388 . 61.352 . 11.072 . -5.373 -3.047 -0.516 25 . 18958 LL5 
      H22B H22B H22B H22B . H . . N 0 . . . 0 no  no . . . . 36.640 . 62.383 . 12.521 . -4.165 -1.852 -1.048 26 . 18958 LL5 
      H20  H20  H20  H20  . H . . N 0 . . . 1 no  no . . . . 38.111 . 59.861 . 11.799 . -6.323 -0.734 -0.725 27 . 18958 LL5 
      H21  H21  H21  H21  . H . . N 0 . . . 1 no  no . . . . 39.117 . 59.817 . 14.058 . -6.150 -1.821  2.122 28 . 18958 LL5 
      H21A H21A H21A H21A . H . . N 0 . . . 0 no  no . . . . 39.683 . 61.177 . 13.030 . -7.399 -0.711  1.508 29 . 18958 LL5 
      H21B H21B H21B H21B . H . . N 0 . . . 0 no  no . . . . 38.492 . 61.477 . 14.341 . -7.289 -2.369  0.869 30 . 18958 LL5 
      H19  H19  H19  H19  . H . . N 0 . . . 1 no  no . . . . 36.312 . 60.121 . 14.325 . -4.312 -0.168  1.498 31 . 18958 LL5 
      HN33 HN33 HN33 HN33 . H . . N 0 . . . 0 no  no . . . . 36.191 . 57.761 . 13.702 . -5.369  1.966  1.567 32 . 18958 LL5 
      HN3A HN3A HN3A HN3A . H . . N 0 . . . 0 no  no . . . . 36.986 . 58.031 . 12.301 . -6.479  1.512  0.415 33 . 18958 LL5 
      H2   H2   H2   H2   . H . . N 0 . . . 1 no  no . . . . 33.671 . 61.944 . 14.614 . -1.980 -0.131 -2.555 34 . 18958 LL5 
      H2A  H2A  H2A  H2A  . H . . N 0 . . . 1 no  no . . . . 35.418 . 61.623 . 14.538 . -2.567  1.526 -2.271 35 . 18958 LL5 
      H3   H3   H3   H3   . H . . N 0 . . . 1 no  no . . . . 35.017 . 64.007 . 13.930 . -0.056  1.329 -2.139 36 . 18958 LL5 
      H3A  H3A  H3A  H3A  . H . . N 0 . . . 1 no  no . . . . 35.562 . 63.117 . 12.469 . -0.791  1.917 -0.628 37 . 18958 LL5 
      H6   H6   H6   H6   . H . . N 0 . . . 1 no  no . . . . 33.018 . 60.375 . 11.258 . -3.005 -1.036  1.023 38 . 18958 LL5 
      H6A  H6A  H6A  H6A  . H . . N 0 . . . 1 no  no . . . . 32.205 . 61.097 . 12.689 . -2.269 -1.806 -0.405 39 . 18958 LL5 
      H5   H5   H5   H5   . H . . N 0 . . . 1 no  no . . . . 33.990 . 62.546 . 10.641 . -1.049  0.410  1.308 40 . 18958 LL5 
      H5A  H5A  H5A  H5A  . H . . N 0 . . . 1 no  no . . . . 32.225 . 62.772 . 10.890 . -0.504 -1.283  1.214 41 . 18958 LL5 
      H4   H4   H4   H4   . H . . N 0 . . . 1 no  no . . . . 32.650 . 63.682 . 13.212 . -0.009 -0.981 -1.200 42 . 18958 LL5 
      H31  H31  H31  H31  . H . . N 0 . . . 1 no  no . . . . 32.888 . 68.448 . 13.793 .  5.548  1.611  1.545 43 . 18958 LL5 
      H30  H30  H30  H30  . H . . N 0 . . . 1 no  no . . . . 32.791 . 70.973 . 13.534 .  7.921  0.767  1.216 44 . 18958 LL5 
      H29  H29  H29  H29  . H . . N 0 . . . 1 no  no . . . . 33.193 . 71.946 . 11.176 .  8.114 -1.252 -0.311 45 . 18958 LL5 

   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 C22 C20  no  N  1 . 18958 LL5 
       2 . SING C22 H22  no  N  2 . 18958 LL5 
       3 . SING C22 H22A no  N  3 . 18958 LL5 
       4 . SING C22 H22B no  N  4 . 18958 LL5 
       5 . SING C20 C19  no  N  5 . 18958 LL5 
       6 . SING C20 C21  no  N  6 . 18958 LL5 
       7 . SING C20 H20  no  N  7 . 18958 LL5 
       8 . SING C21 H21  no  N  8 . 18958 LL5 
       9 . SING C21 H21A no  N  9 . 18958 LL5 
      10 . SING C21 H21B no  N 10 . 18958 LL5 
      11 . SING C7  C19  no  N 11 . 18958 LL5 
      12 . SING N33 C19  no  N 12 . 18958 LL5 
      13 . SING C19 H19  no  N 13 . 18958 LL5 
      14 . SING N33 HN33 no  N 14 . 18958 LL5 
      15 . SING N33 HN3A no  N 15 . 18958 LL5 
      16 . DOUB O32 C7   no  N 16 . 18958 LL5 
      17 . SING C7  N1   no  N 17 . 18958 LL5 
      18 . SING C6  N1   no  N 18 . 18958 LL5 
      19 . SING N1  C2   no  N 19 . 18958 LL5 
      20 . SING C3  C2   no  N 20 . 18958 LL5 
      21 . SING C2  H2   no  N 21 . 18958 LL5 
      22 . SING C2  H2A  no  N 22 . 18958 LL5 
      23 . SING C4  C3   no  N 23 . 18958 LL5 
      24 . SING C3  H3   no  N 24 . 18958 LL5 
      25 . SING C3  H3A  no  N 25 . 18958 LL5 
      26 . SING C5  C6   no  N 26 . 18958 LL5 
      27 . SING C6  H6   no  N 27 . 18958 LL5 
      28 . SING C6  H6A  no  N 28 . 18958 LL5 
      29 . SING C5  C4   no  N 29 . 18958 LL5 
      30 . SING C5  H5   no  N 30 . 18958 LL5 
      31 . SING C5  H5A  no  N 31 . 18958 LL5 
      32 . SING C14 C4   no  N 32 . 18958 LL5 
      33 . SING C4  H4   no  N 33 . 18958 LL5 
      34 . SING O26 C14  yes N 34 . 18958 LL5 
      35 . DOUB C14 N23  yes N 35 . 18958 LL5 
      36 . SING C24 N23  yes N 36 . 18958 LL5 
      37 . SING N25 O26  yes N 37 . 18958 LL5 
      38 . DOUB N25 C24  yes N 38 . 18958 LL5 
      39 . SING C24 C27  yes N 39 . 18958 LL5 
      40 . SING S28 C27  yes N 40 . 18958 LL5 
      41 . DOUB C27 C31  yes N 41 . 18958 LL5 
      42 . SING C30 C31  yes N 42 . 18958 LL5 
      43 . SING C31 H31  no  N 43 . 18958 LL5 
      44 . DOUB C29 C30  yes N 44 . 18958 LL5 
      45 . SING C30 H30  no  N 45 . 18958 LL5 
      46 . SING S28 C29  yes N 46 . 18958 LL5 
      47 . SING C29 H29  no  N 47 . 18958 LL5 

   stop_

save_


save_chem_comp_ORI
   _Chem_comp.Sf_category                       chem_comp
   _Chem_comp.Sf_framecode                      chem_comp_ORI
   _Chem_comp.Entry_ID                          18958
   _Chem_comp.ID                                ORI
   _Chem_comp.Provenance                        PDB
   _Chem_comp.Name                             '4-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid'
   _Chem_comp.Type                              NON-POLYMER
   _Chem_comp.BMRB_code                         ORI
   _Chem_comp.PDB_code                          ORI
   _Chem_comp.Ambiguous_flag                    no
   _Chem_comp.Initial_date                      2013-03-12
   _Chem_comp.Modified_date                     2013-03-12
   _Chem_comp.Release_status                    HOLD
   _Chem_comp.Replaced_by                       .
   _Chem_comp.Replaces                          .
   _Chem_comp.One_letter_code                   .
   _Chem_comp.Three_letter_code                 ORI
   _Chem_comp.Number_atoms_all                  35
   _Chem_comp.Number_atoms_nh                   23
   _Chem_comp.PubChem_code                      .
   _Chem_comp.Subcomponent_list                 .
   _Chem_comp.InChI_code                        InChI=1S/C16H12N2O4S/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22/h1-10,19H,(H,20,21,22)/b18-17+
   _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                         'Orange I'
   _Chem_comp.Formal_charge                     0
   _Chem_comp.Paramagnetic                      .
   _Chem_comp.Aromatic                          yes
   _Chem_comp.Formula                          'C16 H12 N2 O4 S'
   _Chem_comp.Formula_weight                    328.342
   _Chem_comp.Formula_mono_iso_wt_nat           .
   _Chem_comp.Formula_mono_iso_wt_13C           .
   _Chem_comp.Formula_mono_iso_wt_15N           .
   _Chem_comp.Formula_mono_iso_wt_13C_15N       .
   _Chem_comp.Image_file_name                   .
   _Chem_comp.Image_file_format                 .
   _Chem_comp.Topo_file_name                    .
   _Chem_comp.Topo_file_format                  .
   _Chem_comp.Struct_file_name                  .
   _Chem_comp.Struct_file_format                .
   _Chem_comp.Stereochem_param_file_name        .
   _Chem_comp.Stereochem_param_file_format      .
   _Chem_comp.Model_details                     .
   _Chem_comp.Model_erf                         .
   _Chem_comp.Model_source                      .
   _Chem_comp.Model_coordinates_details         .
   _Chem_comp.Model_coordinates_missing_flag    no
   _Chem_comp.Ideal_coordinates_details         Corina
   _Chem_comp.Ideal_coordinates_missing_flag    no
   _Chem_comp.Model_coordinates_db_code         3W79
   _Chem_comp.Processing_site                   PDBJ
   _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

      c1ccc2c(c1)c(ccc2O)/N=N/c3ccc(cc3)S(=O)(=O)O                                                                              SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6     18958 ORI 
      c1ccc2c(c1)c(ccc2O)N=Nc3ccc(cc3)S(=O)(=O)O                                                                                SMILES           'OpenEye OEToolkits' 1.7.6     18958 ORI 
      InChI=1S/C16H12N2O4S/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22/h1-10,19H,(H,20,21,22)/b18-17+ InChI             InChI                   1.03  18958 ORI 
      Oc1ccc(N=Nc2ccc(cc2)[S](O)(=O)=O)c3ccccc13                                                                                SMILES            CACTVS                  3.370 18958 ORI 
      Oc1ccc(N=Nc2ccc(cc2)[S](O)(=O)=O)c3ccccc13                                                                                SMILES_CANONICAL  CACTVS                  3.370 18958 ORI 
      O=S(=O)(O)c3ccc(/N=N/c2c1ccccc1c(O)cc2)cc3                                                                                SMILES            ACDLabs                12.01  18958 ORI 
      PURJGKXXWJKIQR-ISLYRVAYSA-N                                                                                               InChIKey          InChI                   1.03  18958 ORI 

   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

      '4-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid'  'SYSTEMATIC NAME'  ACDLabs                12.01 18958 ORI 
      '4-[(E)-(4-oxidanylnaphthalen-1-yl)diazenyl]benzenesulfonic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6    18958 ORI 

   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

      OB4 OB4 OB4 OB4 . O . . N 0 . . . 1 no  no . . . . 17.362 .  -9.310 . -17.529 . -5.586 -1.614 -0.632  1 . 18958 ORI 
      SB  SB  SB  SB  . S . . N 0 . . . 1 no  no . . . . 17.423 . -10.781 . -17.284 . -5.498 -0.312 -0.069  2 . 18958 ORI 
      OB2 OB2 OB2 OB2 . O . . N 0 . . . 1 no  no . . . . 16.031 . -11.277 . -17.085 . -6.182  0.813 -0.603  3 . 18958 ORI 
      OB3 OB3 OB3 OB3 . O . . N 0 . . . 1 no  no . . . . 18.237 . -11.063 . -16.060 . -5.947 -0.440  1.380  4 . 18958 ORI 
      CB4 CB4 CB4 CB4 . C . . N 0 . . . 1 yes no . . . . 18.071 . -11.510 . -18.550 . -3.787  0.108 -0.050  5 . 18958 ORI 
      CB5 CB5 CB5 CB5 . C . . N 0 . . . 1 yes no . . . . 17.648 . -12.793 . -18.908 . -2.832 -0.893 -0.057  6 . 18958 ORI 
      CB6 CB6 CB6 CB6 . C . . N 0 . . . 1 yes no . . . . 18.209 . -13.428 . -20.014 . -1.491 -0.572 -0.043  7 . 18958 ORI 
      CB3 CB3 CB3 CB3 . C . . N 0 . . . 1 yes no . . . . 19.059 . -10.857 . -19.295 . -3.405  1.438 -0.035  8 . 18958 ORI 
      CB2 CB2 CB2 CB2 . C . . N 0 . . . 1 yes no . . . . 19.620 . -11.494 . -20.398 . -2.068  1.775 -0.021  9 . 18958 ORI 
      CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 yes no . . . . 19.198 . -12.781 . -20.752 . -1.098  0.769 -0.022 10 . 18958 ORI 
      N2  N2  N2  N2  . N . . N 0 . . . 1 no  no . . . . 19.747 . -13.427 . -21.867 .  0.229  1.095 -0.008 11 . 18958 ORI 
      N1  N1  N1  N1  . N . . N 0 . . . 1 no  no . . . . 20.131 . -12.735 . -22.851 .  1.122  0.164 -0.009 12 . 18958 ORI 
      C1  C1  C1  C1  . C . . N 0 . . . 1 yes no . . . . 20.666 . -13.359 . -23.988 .  2.442  0.488  0.005 13 . 18958 ORI 
      C2  C2  C2  C2  . C . . N 0 . . . 1 yes no . . . . 20.097 . -14.543 . -24.470 .  2.844  1.822  0.022 14 . 18958 ORI 
      C3  C3  C3  C3  . C . . N 0 . . . 1 yes no . . . . 20.587 . -15.201 . -25.603 .  4.188  2.154  0.036 15 . 18958 ORI 
      C4  C4  C4  C4  . C . . N 0 . . . 1 yes no . . . . 21.669 . -14.708 . -26.340 .  5.172  1.187  0.035 16 . 18958 ORI 
      OA1 OA1 OA1 OA1 . O . . N 0 . . . 1 no  no . . . . 22.113 . -15.383 . -27.440 .  6.477  1.555  0.044 17 . 18958 ORI 
      C5  C5  C5  C5  . C . . N 0 . . . 1 yes no . . . . 22.343 . -13.447 . -25.917 .  4.830 -0.181  0.019 18 . 18958 ORI 
      C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . 21.825 . -12.749 . -24.709 .  3.465 -0.557  0.010 19 . 18958 ORI 
      C6  C6  C6  C6  . C . . N 0 . . . 1 yes no . . . . 23.429 . -12.908 . -26.611 .  5.817 -1.179  0.018 20 . 18958 ORI 
      C7  C7  C7  C7  . C . . N 0 . . . 1 yes no . . . . 24.010 . -11.723 . -26.153 .  5.449 -2.491  0.003 21 . 18958 ORI 
      C8  C8  C8  C8  . C . . N 0 . . . 1 yes no . . . . 23.524 . -11.065 . -25.015 .  4.106 -2.858 -0.012 22 . 18958 ORI 
      C9  C9  C9  C9  . C . . N 0 . . . 1 yes no . . . . 22.437 . -11.567 . -24.291 .  3.122 -1.914 -0.005 23 . 18958 ORI 
      H1  H1  H1  H1  . H . . N 0 . . . 1 no  no . . . . 16.886 . -13.292 . -18.327 . -3.138 -1.929 -0.073 24 . 18958 ORI 
      H2  H2  H2  H2  . H . . N 0 . . . 1 no  no . . . . 17.879 . -14.416 . -20.298 . -0.747 -1.355 -0.048 25 . 18958 ORI 
      H3  H3  H3  H3  . H . . N 0 . . . 1 no  no . . . . 19.384 .  -9.866 . -19.016 . -4.156  2.214 -0.034 26 . 18958 ORI 
      H4  H4  H4  H4  . H . . N 0 . . . 1 no  no . . . . 20.381 . -10.996 . -20.981 . -1.772  2.813 -0.009 27 . 18958 ORI 
      H5  H5  H5  H5  . H . . N 0 . . . 1 no  no . . . . 19.250 . -14.964 . -23.949 .  2.100  2.604  0.023 28 . 18958 ORI 
      H6  H6  H6  H6  . H . . N 0 . . . 1 no  no . . . . 20.115 . -16.119 . -25.919 .  4.473  3.195  0.048 29 . 18958 ORI 
      H7  H7  H7  H7  . H . . N 0 . . . 1 no  no . . . . 21.581 . -16.159 . -27.572 .  6.859  1.671 -0.836 30 . 18958 ORI 
      H8  H8  H8  H8  . H . . N 0 . . . 1 no  no . . . . 23.815 . -13.401 . -27.491 .  6.863 -0.909  0.030 31 . 18958 ORI 
      H9  H9  H9  H9  . H . . N 0 . . . 1 no  no . . . . 24.851 . -11.305 . -26.687 .  6.210 -3.257  0.002 32 . 18958 ORI 
      H10 H10 H10 H10 . H . . N 0 . . . 1 no  no . . . . 23.999 . -10.151 . -24.690 .  3.840 -3.905 -0.024 33 . 18958 ORI 
      H11 H11 H11 H11 . H . . N 0 . . . 1 no  no . . . . 22.075 . -11.045 . -23.418 .  2.084 -2.211 -0.012 34 . 18958 ORI 
      H12 H12 H12 H12 . H . . N 0 . . . 1 no  no . . . . 17.696 . -11.499 . -15.413 . -6.880 -0.671  1.484 35 . 18958 ORI 

   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 OA1 C4  no  N  1 . 18958 ORI 
       2 . DOUB C6  C7  yes N  2 . 18958 ORI 
       3 . SING C6  C5  yes N  3 . 18958 ORI 
       4 . DOUB C4  C5  yes N  4 . 18958 ORI 
       5 . SING C4  C3  yes N  5 . 18958 ORI 
       6 . SING C7  C8  yes N  6 . 18958 ORI 
       7 . SING C5  C10 yes N  7 . 18958 ORI 
       8 . DOUB C3  C2  yes N  8 . 18958 ORI 
       9 . DOUB C8  C9  yes N  9 . 18958 ORI 
      10 . SING C10 C9  yes N 10 . 18958 ORI 
      11 . DOUB C10 C1  yes N 11 . 18958 ORI 
      12 . SING C2  C1  yes N 12 . 18958 ORI 
      13 . SING C1  N1  no  N 13 . 18958 ORI 
      14 . DOUB N1  N2  no  N 14 . 18958 ORI 
      15 . SING N2  CB1 no  N 15 . 18958 ORI 
      16 . DOUB CB1 CB2 yes N 16 . 18958 ORI 
      17 . SING CB1 CB6 yes N 17 . 18958 ORI 
      18 . SING CB2 CB3 yes N 18 . 18958 ORI 
      19 . DOUB CB6 CB5 yes N 19 . 18958 ORI 
      20 . DOUB CB3 CB4 yes N 20 . 18958 ORI 
      21 . SING CB5 CB4 yes N 21 . 18958 ORI 
      22 . SING CB4 SB  no  N 22 . 18958 ORI 
      23 . DOUB OB4 SB  no  N 23 . 18958 ORI 
      24 . DOUB SB  OB2 no  N 24 . 18958 ORI 
      25 . SING SB  OB3 no  N 25 . 18958 ORI 
      26 . SING CB5 H1  no  N 26 . 18958 ORI 
      27 . SING CB6 H2  no  N 27 . 18958 ORI 
      28 . SING CB3 H3  no  N 28 . 18958 ORI 
      29 . SING CB2 H4  no  N 29 . 18958 ORI 
      30 . SING C2  H5  no  N 30 . 18958 ORI 
      31 . SING C3  H6  no  N 31 . 18958 ORI 
      32 . SING OA1 H7  no  N 32 . 18958 ORI 
      33 . SING C6  H8  no  N 33 . 18958 ORI 
      34 . SING C7  H9  no  N 34 . 18958 ORI 
      35 . SING C8  H10 no  N 35 . 18958 ORI 
      36 . SING C9  H11 no  N 36 . 18958 ORI 
      37 . SING OB3 H12 no  N 37 . 18958 ORI 

   stop_

save_


#####################################
#  Sample contents and methodology  #
#####################################
	 
    ########################
    #  Sample description  #
    ########################

save_sample_1
   _Sample.Sf_category                      sample
   _Sample.Sf_framecode                     sample_1
   _Sample.Entry_ID                         18958
   _Sample.ID                               1
   _Sample.Type                             solution
   _Sample.Sub_type                         .
   _Sample.Details                          .
   _Sample.Aggregate_sample_number          .
   _Sample.Solvent_system                  '95% H2O/5% 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  integrin_aL_TM_domain '[U-100% 13C; U-100% 15N]' . . 1 $integrin_aL_TM_domain . .  0.6 . . mM . . . . 18958 1 
      2 'potassium phosphate'  'natural abundance'        . .  .  .                     . . 50   . . mM . . . . 18958 1 
      3  H2O                   'natural abundance'        . .  .  .                     . . 95   . . %  . . . . 18958 1 
      4  D2O                   'natural abundance'        . .  .  .                     . .  5   . . %  . . . . 18958 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       18958
   _Sample_condition_list.ID             1
   _Sample_condition_list.Details        .

   loop_
      _Sample_condition_variable.Type
      _Sample_condition_variable.Val
      _Sample_condition_variable.Val_err
      _Sample_condition_variable.Val_units
      _Sample_condition_variable.Entry_ID
      _Sample_condition_variable.Sample_condition_list_ID

      'ionic strength'  50   . mM  18958 1 
       pH                6.5 . pH  18958 1 
       pressure          1   . atm 18958 1 
       temperature     303   . K   18958 1 

   stop_

save_


############################
#  Computer software used  #
############################

save_CYANA
   _Software.Sf_category    software
   _Software.Sf_framecode   CYANA
   _Software.Entry_ID       18958
   _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' . . 18958 1 

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

      'structure solution' 18958 1 

   stop_

save_


save_TOPSPIN
   _Software.Sf_category    software
   _Software.Sf_framecode   TOPSPIN
   _Software.Entry_ID       18958
   _Software.ID             2
   _Software.Name           TOPSPIN
   _Software.Version        .
   _Software.Details        .

   loop_
      _Vendor.Name
      _Vendor.Address
      _Vendor.Electronic_address
      _Vendor.Entry_ID
      _Vendor.Software_ID

      'Bruker Biospin' . . 18958 2 

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

      collection 18958 2 

   stop_

save_


save_CNS
   _Software.Sf_category    software
   _Software.Sf_framecode   CNS
   _Software.Entry_ID       18958
   _Software.ID             3
   _Software.Name           CNS
   _Software.Version        .
   _Software.Details        .

   loop_
      _Vendor.Name
      _Vendor.Address
      _Vendor.Electronic_address
      _Vendor.Entry_ID
      _Vendor.Software_ID

      'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18958 3 

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

      refinement 18958 3 

   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         18958
   _NMR_spectrometer.ID               1
   _NMR_spectrometer.Details          .
   _NMR_spectrometer.Manufacturer     Bruker
   _NMR_spectrometer.Model            Avance
   _NMR_spectrometer.Serial_number    .
   _NMR_spectrometer.Field_strength   800

save_


save_spectrometer_2
   _NMR_spectrometer.Sf_category      NMR_spectrometer
   _NMR_spectrometer.Sf_framecode     spectrometer_2
   _NMR_spectrometer.Entry_ID         18958
   _NMR_spectrometer.ID               2
   _NMR_spectrometer.Details          .
   _NMR_spectrometer.Manufacturer     Bruker
   _NMR_spectrometer.Model            Avance
   _NMR_spectrometer.Serial_number    .
   _NMR_spectrometer.Field_strength   700

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       18958
   _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 . 800 . . . 18958 1 
      2 spectrometer_2 Bruker Avance . 700 . . . 18958 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       18958
   _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-15N HSQC'            no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18958 1 
      2 '3D HNCO'                   no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18958 1 
      3 '3D HNCA'                   no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18958 1 
      4 '3D HN(CO)CA'               no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18958 1 
      5 '3D HCCH-TOCSY'             no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18958 1 
      6 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18958 1 
      7 '3D 1H-13C NOESY aromatic'  no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18958 1 
      8 '3D 1H-15N NOESY'           no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18958 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       18958
   _Chem_shift_reference.ID             1
   _Chem_shift_reference.Details        .

   loop_
      _Chem_shift_ref.Atom_type
      _Chem_shift_ref.Atom_isotope_number
      _Chem_shift_ref.Mol_common_name
      _Chem_shift_ref.Atom_group
      _Chem_shift_ref.Concentration_val
      _Chem_shift_ref.Concentration_units
      _Chem_shift_ref.Solvent
      _Chem_shift_ref.Rank
      _Chem_shift_ref.Chem_shift_units
      _Chem_shift_ref.Chem_shift_val
      _Chem_shift_ref.Ref_method
      _Chem_shift_ref.Ref_type
      _Chem_shift_ref.Indirect_shift_ratio
      _Chem_shift_ref.External_ref_loc
      _Chem_shift_ref.External_ref_sample_geometry
      _Chem_shift_ref.External_ref_axis
      _Chem_shift_ref.Indirect_shift_ratio_cit_ID
      _Chem_shift_ref.Indirect_shift_ratio_cit_label
      _Chem_shift_ref.Ref_correction_type
      _Chem_shift_ref.Correction_val
      _Chem_shift_ref.Correction_val_cit_ID
      _Chem_shift_ref.Correction_val_cit_label
      _Chem_shift_ref.Entry_ID
      _Chem_shift_ref.Chem_shift_reference_ID

      C 13 DSS 'methyl protons' . . . . ppm 0.00 .        indirect 0.251449530 . . . . . . . . . 18958 1 
      H  1 DSS 'methyl protons' . . . . ppm 0.00 internal direct   1.000000000 . . . . . . . . . 18958 1 
      N 15 DSS 'methyl protons' . . . . ppm 0.00 .        indirect 0.101329118 . . . . . . . . . 18958 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                      18958
   _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-15N HSQC' . . . 18958 1 
      2 '3D HNCO'        . . . 18958 1 
      3 '3D HNCA'        . . . 18958 1 
      5 '3D HCCH-TOCSY'  . . . 18958 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 SER HA   H  1   4.480 0.020 . 1 . . . A 1054 SER HA   . 18958 1 
        2 . 1 1  1  1 SER HB2  H  1   4.281 0.020 . 1 . . . A 1054 SER HB2  . 18958 1 
        3 . 1 1  1  1 SER HB3  H  1   4.281 0.020 . 1 . . . A 1054 SER HB3  . 18958 1 
        4 . 1 1  1  1 SER H    H  1   8.484 0.020 . 1 . . . A 1054 SER H1   . 18958 1 
        5 . 1 1  1  1 SER CA   C 13  52.119 0.300 . 1 . . . A 1054 SER CA   . 18958 1 
        6 . 1 1  1  1 SER CB   C 13  60.253 0.300 . 1 . . . A 1054 SER CB   . 18958 1 
        7 . 1 1  1  1 SER N    N 15 122.396 0.300 . 1 . . . A 1054 SER N    . 18958 1 
        8 . 1 1  2  2 ASN H    H  1   8.352 0.020 . 1 . . . A 1055 ASN H    . 18958 1 
        9 . 1 1  2  2 ASN HA   H  1   4.709 0.020 . 1 . . . A 1055 ASN HA   . 18958 1 
       10 . 1 1  2  2 ASN HB2  H  1   2.838 0.020 . 1 . . . A 1055 ASN HB2  . 18958 1 
       11 . 1 1  2  2 ASN HB3  H  1   2.781 0.020 . 1 . . . A 1055 ASN HB3  . 18958 1 
       12 . 1 1  2  2 ASN HD21 H  1   7.632 0.020 . 1 . . . A 1055 ASN HD21 . 18958 1 
       13 . 1 1  2  2 ASN HD22 H  1   6.924 0.020 . 1 . . . A 1055 ASN HD22 . 18958 1 
       14 . 1 1  2  2 ASN CA   C 13  51.181 0.300 . 1 . . . A 1055 ASN CA   . 18958 1 
       15 . 1 1  2  2 ASN CB   C 13  35.846 0.300 . 1 . . . A 1055 ASN CB   . 18958 1 
       16 . 1 1  2  2 ASN N    N 15 121.309 0.300 . 1 . . . A 1055 ASN N    . 18958 1 
       17 . 1 1  2  2 ASN ND2  N 15 112.607 0.300 . 1 . . . A 1055 ASN ND2  . 18958 1 
       18 . 1 1  3  3 ALA H    H  1   8.341 0.020 . 1 . . . A 1056 ALA H    . 18958 1 
       19 . 1 1  3  3 ALA HA   H  1   4.247 0.020 . 1 . . . A 1056 ALA HA   . 18958 1 
       20 . 1 1  3  3 ALA HB1  H  1   1.363 0.020 . 1 . . . A 1056 ALA HB1  . 18958 1 
       21 . 1 1  3  3 ALA HB2  H  1   1.363 0.020 . 1 . . . A 1056 ALA HB2  . 18958 1 
       22 . 1 1  3  3 ALA HB3  H  1   1.363 0.020 . 1 . . . A 1056 ALA HB3  . 18958 1 
       23 . 1 1  3  3 ALA CA   C 13  50.290 0.300 . 1 . . . A 1056 ALA CA   . 18958 1 
       24 . 1 1  3  3 ALA CB   C 13  15.883 0.300 . 1 . . . A 1056 ALA CB   . 18958 1 
       25 . 1 1  3  3 ALA N    N 15 123.348 0.300 . 1 . . . A 1056 ALA N    . 18958 1 
       26 . 1 1  4  4 ASP H    H  1   8.112 0.020 . 1 . . . A 1057 ASP H    . 18958 1 
       27 . 1 1  4  4 ASP HA   H  1   4.569 0.020 . 1 . . . A 1057 ASP HA   . 18958 1 
       28 . 1 1  4  4 ASP HB2  H  1   2.742 0.020 . 1 . . . A 1057 ASP HB2  . 18958 1 
       29 . 1 1  4  4 ASP HB3  H  1   2.692 0.020 . 1 . . . A 1057 ASP HB3  . 18958 1 
       30 . 1 1  4  4 ASP CA   C 13  52.153 0.300 . 1 . . . A 1057 ASP CA   . 18958 1 
       31 . 1 1  4  4 ASP CB   C 13  38.095 0.300 . 1 . . . A 1057 ASP CB   . 18958 1 
       32 . 1 1  4  4 ASP N    N 15 118.733 0.300 . 1 . . . A 1057 ASP N    . 18958 1 
       33 . 1 1  5  5 VAL H    H  1   7.878 0.020 . 1 . . . A 1058 VAL H    . 18958 1 
       34 . 1 1  5  5 VAL HA   H  1   3.980 0.020 . 1 . . . A 1058 VAL HA   . 18958 1 
       35 . 1 1  5  5 VAL HB   H  1   2.074 0.020 . 1 . . . A 1058 VAL HB   . 18958 1 
       36 . 1 1  5  5 VAL HG11 H  1   0.859 0.020 . 1 . . . A 1058 VAL HG11 . 18958 1 
       37 . 1 1  5  5 VAL HG12 H  1   0.859 0.020 . 1 . . . A 1058 VAL HG12 . 18958 1 
       38 . 1 1  5  5 VAL HG13 H  1   0.859 0.020 . 1 . . . A 1058 VAL HG13 . 18958 1 
       39 . 1 1  5  5 VAL HG21 H  1   0.941 0.020 . 1 . . . A 1058 VAL HG21 . 18958 1 
       40 . 1 1  5  5 VAL HG22 H  1   0.941 0.020 . 1 . . . A 1058 VAL HG22 . 18958 1 
       41 . 1 1  5  5 VAL HG23 H  1   0.941 0.020 . 1 . . . A 1058 VAL HG23 . 18958 1 
       42 . 1 1  5  5 VAL CA   C 13  60.586 0.300 . 1 . . . A 1058 VAL CA   . 18958 1 
       43 . 1 1  5  5 VAL CB   C 13  29.399 0.300 . 1 . . . A 1058 VAL CB   . 18958 1 
       44 . 1 1  5  5 VAL CG1  C 13  18.107 0.300 . 1 . . . A 1058 VAL CG1  . 18958 1 
       45 . 1 1  5  5 VAL CG2  C 13  17.814 0.300 . 1 . . . A 1058 VAL CG2  . 18958 1 
       46 . 1 1  5  5 VAL N    N 15 120.027 0.300 . 1 . . . A 1058 VAL N    . 18958 1 
       47 . 1 1  6  6 VAL H    H  1   7.968 0.020 . 1 . . . A 1059 VAL H    . 18958 1 
       48 . 1 1  6  6 VAL HA   H  1   3.868 0.020 . 1 . . . A 1059 VAL HA   . 18958 1 
       49 . 1 1  6  6 VAL HB   H  1   2.022 0.020 . 1 . . . A 1059 VAL HB   . 18958 1 
       50 . 1 1  6  6 VAL HG11 H  1   0.906 0.020 . 1 . . . A 1059 VAL HG11 . 18958 1 
       51 . 1 1  6  6 VAL HG12 H  1   0.906 0.020 . 1 . . . A 1059 VAL HG12 . 18958 1 
       52 . 1 1  6  6 VAL HG13 H  1   0.906 0.020 . 1 . . . A 1059 VAL HG13 . 18958 1 
       53 . 1 1  6  6 VAL HG21 H  1   0.841 0.020 . 1 . . . A 1059 VAL HG21 . 18958 1 
       54 . 1 1  6  6 VAL HG22 H  1   0.841 0.020 . 1 . . . A 1059 VAL HG22 . 18958 1 
       55 . 1 1  6  6 VAL HG23 H  1   0.841 0.020 . 1 . . . A 1059 VAL HG23 . 18958 1 
       56 . 1 1  6  6 VAL CA   C 13  60.960 0.300 . 1 . . . A 1059 VAL CA   . 18958 1 
       57 . 1 1  6  6 VAL CB   C 13  29.468 0.300 . 1 . . . A 1059 VAL CB   . 18958 1 
       58 . 1 1  6  6 VAL CG1  C 13  18.192 0.300 . 1 . . . A 1059 VAL CG1  . 18958 1 
       59 . 1 1  6  6 VAL CG2  C 13  17.616 0.300 . 1 . . . A 1059 VAL CG2  . 18958 1 
       60 . 1 1  6  6 VAL N    N 15 122.361 0.300 . 1 . . . A 1059 VAL N    . 18958 1 
       61 . 1 1  7  7 TYR H    H  1   8.037 0.020 . 1 . . . A 1060 TYR H    . 18958 1 
       62 . 1 1  7  7 TYR HA   H  1   4.488 0.020 . 1 . . . A 1060 TYR HA   . 18958 1 
       63 . 1 1  7  7 TYR HB2  H  1   3.036 0.020 . 1 . . . A 1060 TYR HB2  . 18958 1 
       64 . 1 1  7  7 TYR HB3  H  1   3.036 0.020 . 1 . . . A 1060 TYR HB3  . 18958 1 
       65 . 1 1  7  7 TYR HD1  H  1   7.114 0.020 . 1 . . . A 1060 TYR HD1  . 18958 1 
       66 . 1 1  7  7 TYR HD2  H  1   7.114 0.020 . 1 . . . A 1060 TYR HD2  . 18958 1 
       67 . 1 1  7  7 TYR HE1  H  1   6.796 0.020 . 1 . . . A 1060 TYR HE1  . 18958 1 
       68 . 1 1  7  7 TYR HE2  H  1   6.796 0.020 . 1 . . . A 1060 TYR HE2  . 18958 1 
       69 . 1 1  7  7 TYR CA   C 13  55.758 0.300 . 1 . . . A 1060 TYR CA   . 18958 1 
       70 . 1 1  7  7 TYR CB   C 13  35.695 0.300 . 1 . . . A 1060 TYR CB   . 18958 1 
       71 . 1 1  7  7 TYR CD1  C 13 130.192 0.300 . 1 . . . A 1060 TYR CD1  . 18958 1 
       72 . 1 1  7  7 TYR CE1  C 13 115.445 0.300 . 1 . . . A 1060 TYR CE1  . 18958 1 
       73 . 1 1  7  7 TYR N    N 15 121.850 0.300 . 1 . . . A 1060 TYR N    . 18958 1 
       74 . 1 1  8  8 GLU H    H  1   8.347 0.020 . 1 . . . A 1061 GLU H    . 18958 1 
       75 . 1 1  8  8 GLU HA   H  1   4.210 0.020 . 1 . . . A 1061 GLU HA   . 18958 1 
       76 . 1 1  8  8 GLU HB2  H  1   1.639 0.020 . 1 . . . A 1061 GLU HB2  . 18958 1 
       77 . 1 1  8  8 GLU HB3  H  1   1.639 0.020 . 1 . . . A 1061 GLU HB3  . 18958 1 
       78 . 1 1  8  8 GLU HG2  H  1   2.380 0.020 . 1 . . . A 1061 GLU HG2  . 18958 1 
       79 . 1 1  8  8 GLU HG3  H  1   2.380 0.020 . 1 . . . A 1061 GLU HG3  . 18958 1 
       80 . 1 1  8  8 GLU CA   C 13  54.490 0.300 . 1 . . . A 1061 GLU CA   . 18958 1 
       81 . 1 1  8  8 GLU CB   C 13  26.404 0.300 . 1 . . . A 1061 GLU CB   . 18958 1 
       82 . 1 1  8  8 GLU CG   C 13  33.056 0.300 . 1 . . . A 1061 GLU CG   . 18958 1 
       83 . 1 1  8  8 GLU N    N 15 119.530 0.300 . 1 . . . A 1061 GLU N    . 18958 1 
       84 . 1 1  9  9 LYS H    H  1   8.094 0.020 . 1 . . . A 1062 LYS H    . 18958 1 
       85 . 1 1  9  9 LYS HA   H  1   3.915 0.020 . 1 . . . A 1062 LYS HA   . 18958 1 
       86 . 1 1  9  9 LYS HB2  H  1   1.819 0.020 . 1 . . . A 1062 LYS HB2  . 18958 1 
       87 . 1 1  9  9 LYS HB3  H  1   1.751 0.020 . 1 . . . A 1062 LYS HB3  . 18958 1 
       88 . 1 1  9  9 LYS HG2  H  1   1.479 0.020 . 1 . . . A 1062 LYS HG2  . 18958 1 
       89 . 1 1  9  9 LYS HG3  H  1   1.479 0.020 . 1 . . . A 1062 LYS HG3  . 18958 1 
       90 . 1 1  9  9 LYS CA   C 13  55.666 0.300 . 1 . . . A 1062 LYS CA   . 18958 1 
       91 . 1 1  9  9 LYS CB   C 13  28.289 0.300 . 1 . . . A 1062 LYS CB   . 18958 1 
       92 . 1 1  9  9 LYS CG   C 13  21.514 0.300 . 1 . . . A 1062 LYS CG   . 18958 1 
       93 . 1 1  9  9 LYS CD   C 13  27.164 0.300 . 1 . . . A 1062 LYS CD   . 18958 1 
       94 . 1 1  9  9 LYS N    N 15 120.369 0.300 . 1 . . . A 1062 LYS N    . 18958 1 
       95 . 1 1 10 10 GLN H    H  1   8.177 0.020 . 1 . . . A 1063 GLN H    . 18958 1 
       96 . 1 1 10 10 GLN HA   H  1   3.971 0.020 . 1 . . . A 1063 GLN HA   . 18958 1 
       97 . 1 1 10 10 GLN HB2  H  1   2.182 0.020 . 1 . . . A 1063 GLN HB2  . 18958 1 
       98 . 1 1 10 10 GLN HB3  H  1   2.043 0.020 . 1 . . . A 1063 GLN HB3  . 18958 1 
       99 . 1 1 10 10 GLN HG2  H  1   2.470 0.020 . 1 . . . A 1063 GLN HG2  . 18958 1 
      100 . 1 1 10 10 GLN HG3  H  1   2.339 0.020 . 1 . . . A 1063 GLN HG3  . 18958 1 
      101 . 1 1 10 10 GLN HE21 H  1   7.387 0.020 . 1 . . . A 1063 GLN HE21 . 18958 1 
      102 . 1 1 10 10 GLN HE22 H  1   6.772 0.020 . 1 . . . A 1063 GLN HE22 . 18958 1 
      103 . 1 1 10 10 GLN CA   C 13  56.274 0.300 . 1 . . . A 1063 GLN CA   . 18958 1 
      104 . 1 1 10 10 GLN CB   C 13  25.148 0.300 . 1 . . . A 1063 GLN CB   . 18958 1 
      105 . 1 1 10 10 GLN CG   C 13  31.340 0.300 . 1 . . . A 1063 GLN CG   . 18958 1 
      106 . 1 1 10 10 GLN N    N 15 116.970 0.300 . 1 . . . A 1063 GLN N    . 18958 1 
      107 . 1 1 10 10 GLN NE2  N 15 109.869 0.300 . 1 . . . A 1063 GLN NE2  . 18958 1 
      108 . 1 1 11 11 MET H    H  1   7.954 0.020 . 1 . . . A 1064 MET H    . 18958 1 
      109 . 1 1 11 11 MET HA   H  1   4.133 0.020 . 1 . . . A 1064 MET HA   . 18958 1 
      110 . 1 1 11 11 MET HB2  H  1   2.141 0.020 . 1 . . . A 1064 MET HB2  . 18958 1 
      111 . 1 1 11 11 MET HB3  H  1   2.088 0.020 . 1 . . . A 1064 MET HB3  . 18958 1 
      112 . 1 1 11 11 MET HG2  H  1   2.391 0.020 . 1 . . . A 1064 MET HG2  . 18958 1 
      113 . 1 1 11 11 MET HG3  H  1   2.225 0.020 . 1 . . . A 1064 MET HG3  . 18958 1 
      114 . 1 1 11 11 MET HE1  H  1   1.911 0.020 . 1 . . . A 1064 MET HE1  . 18958 1 
      115 . 1 1 11 11 MET HE2  H  1   1.911 0.020 . 1 . . . A 1064 MET HE2  . 18958 1 
      116 . 1 1 11 11 MET HE3  H  1   1.911 0.020 . 1 . . . A 1064 MET HE3  . 18958 1 
      117 . 1 1 11 11 MET CA   C 13  53.913 0.300 . 1 . . . A 1064 MET CA   . 18958 1 
      118 . 1 1 11 11 MET CB   C 13  21.670 0.300 . 1 . . . A 1064 MET CB   . 18958 1 
      119 . 1 1 11 11 MET CG   C 13  28.821 0.300 . 1 . . . A 1064 MET CG   . 18958 1 
      120 . 1 1 11 11 MET CE   C 13  13.776 0.300 . 1 . . . A 1064 MET CE   . 18958 1 
      121 . 1 1 11 11 MET N    N 15 116.193 0.300 . 1 . . . A 1064 MET N    . 18958 1 
      122 . 1 1 12 12 LEU H    H  1   7.814 0.020 . 1 . . . A 1065 LEU H    . 18958 1 
      123 . 1 1 12 12 LEU HA   H  1   4.023 0.020 . 1 . . . A 1065 LEU HA   . 18958 1 
      124 . 1 1 12 12 LEU HB2  H  1   1.682 0.020 . 1 . . . A 1065 LEU HB2  . 18958 1 
      125 . 1 1 12 12 LEU HB3  H  1   1.682 0.020 . 1 . . . A 1065 LEU HB3  . 18958 1 
      126 . 1 1 12 12 LEU HG   H  1   1.645 0.020 . 1 . . . A 1065 LEU HG   . 18958 1 
      127 . 1 1 12 12 LEU HD11 H  1   0.876 0.020 . 1 . . . A 1065 LEU HD11 . 18958 1 
      128 . 1 1 12 12 LEU HD12 H  1   0.876 0.020 . 1 . . . A 1065 LEU HD12 . 18958 1 
      129 . 1 1 12 12 LEU HD13 H  1   0.876 0.020 . 1 . . . A 1065 LEU HD13 . 18958 1 
      130 . 1 1 12 12 LEU HD21 H  1   0.814 0.020 . 1 . . . A 1065 LEU HD21 . 18958 1 
      131 . 1 1 12 12 LEU HD22 H  1   0.814 0.020 . 1 . . . A 1065 LEU HD22 . 18958 1 
      132 . 1 1 12 12 LEU HD23 H  1   0.814 0.020 . 1 . . . A 1065 LEU HD23 . 18958 1 
      133 . 1 1 12 12 LEU CA   C 13  55.302 0.300 . 1 . . . A 1065 LEU CA   . 18958 1 
      134 . 1 1 12 12 LEU CB   C 13  38.178 0.300 . 1 . . . A 1065 LEU CB   . 18958 1 
      135 . 1 1 12 12 LEU CG   C 13  24.119 0.300 . 1 . . . A 1065 LEU CG   . 18958 1 
      136 . 1 1 12 12 LEU CD1  C 13  21.651 0.300 . 1 . . . A 1065 LEU CD1  . 18958 1 
      137 . 1 1 12 12 LEU CD2  C 13  20.502 0.300 . 1 . . . A 1065 LEU CD2  . 18958 1 
      138 . 1 1 12 12 LEU N    N 15 119.335 0.300 . 1 . . . A 1065 LEU N    . 18958 1 
      139 . 1 1 13 13 TYR H    H  1   8.040 0.020 . 1 . . . A 1066 TYR H    . 18958 1 
      140 . 1 1 13 13 TYR HA   H  1   3.973 0.020 . 1 . . . A 1066 TYR HA   . 18958 1 
      141 . 1 1 13 13 TYR HB2  H  1   3.173 0.020 . 1 . . . A 1066 TYR HB2  . 18958 1 
      142 . 1 1 13 13 TYR HB3  H  1   3.173 0.020 . 1 . . . A 1066 TYR HB3  . 18958 1 
      143 . 1 1 13 13 TYR HD1  H  1   6.993 0.020 . 1 . . . A 1066 TYR HD1  . 18958 1 
      144 . 1 1 13 13 TYR HD2  H  1   6.993 0.020 . 1 . . . A 1066 TYR HD2  . 18958 1 
      145 . 1 1 13 13 TYR HE1  H  1   6.733 0.020 . 1 . . . A 1066 TYR HE1  . 18958 1 
      146 . 1 1 13 13 TYR HE2  H  1   6.733 0.020 . 1 . . . A 1066 TYR HE2  . 18958 1 
      147 . 1 1 13 13 TYR CA   C 13  55.814 0.300 . 1 . . . A 1066 TYR CA   . 18958 1 
      148 . 1 1 13 13 TYR CB   C 13  34.068 0.300 . 1 . . . A 1066 TYR CB   . 18958 1 
      149 . 1 1 13 13 TYR CD2  C 13 128.978 0.300 . 1 . . . A 1066 TYR CD2  . 18958 1 
      150 . 1 1 13 13 TYR CE2  C 13 114.942 0.300 . 1 . . . A 1066 TYR CE2  . 18958 1 
      151 . 1 1 13 13 TYR N    N 15 116.502 0.300 . 1 . . . A 1066 TYR N    . 18958 1 
      152 . 1 1 14 14 LEU H    H  1   7.925 0.020 . 1 . . . A 1067 LEU H    . 18958 1 
      153 . 1 1 14 14 LEU HA   H  1   4.032 0.020 . 1 . . . A 1067 LEU HA   . 18958 1 
      154 . 1 1 14 14 LEU HB2  H  1   2.544 0.020 . 1 . . . A 1067 LEU HB2  . 18958 1 
      155 . 1 1 14 14 LEU HB3  H  1   2.544 0.020 . 1 . . . A 1067 LEU HB3  . 18958 1 
      156 . 1 1 14 14 LEU HG   H  1   1.621 0.020 . 1 . . . A 1067 LEU HG   . 18958 1 
      157 . 1 1 14 14 LEU HD11 H  1   0.856 0.020 . 1 . . . A 1067 LEU HD11 . 18958 1 
      158 . 1 1 14 14 LEU HD12 H  1   0.856 0.020 . 1 . . . A 1067 LEU HD12 . 18958 1 
      159 . 1 1 14 14 LEU HD13 H  1   0.856 0.020 . 1 . . . A 1067 LEU HD13 . 18958 1 
      160 . 1 1 14 14 LEU HD21 H  1   1.232 0.020 . 1 . . . A 1067 LEU HD21 . 18958 1 
      161 . 1 1 14 14 LEU HD22 H  1   1.232 0.020 . 1 . . . A 1067 LEU HD22 . 18958 1 
      162 . 1 1 14 14 LEU HD23 H  1   1.232 0.020 . 1 . . . A 1067 LEU HD23 . 18958 1 
      163 . 1 1 14 14 LEU CA   C 13  55.097 0.300 . 1 . . . A 1067 LEU CA   . 18958 1 
      164 . 1 1 14 14 LEU CB   C 13  35.834 0.300 . 1 . . . A 1067 LEU CB   . 18958 1 
      165 . 1 1 14 14 LEU CG   C 13  24.048 0.300 . 1 . . . A 1067 LEU CG   . 18958 1 
      166 . 1 1 14 14 LEU CD1  C 13  21.710 0.300 . 1 . . . A 1067 LEU CD1  . 18958 1 
      167 . 1 1 14 14 LEU N    N 15 118.538 0.300 . 1 . . . A 1067 LEU N    . 18958 1 
      168 . 1 1 15 15 TYR H    H  1   8.729 0.020 . 1 . . . A 1068 TYR H    . 18958 1 
      169 . 1 1 15 15 TYR HA   H  1   4.461 0.020 . 1 . . . A 1068 TYR HA   . 18958 1 
      170 . 1 1 15 15 TYR HB2  H  1   3.025 0.020 . 1 . . . A 1068 TYR HB2  . 18958 1 
      171 . 1 1 15 15 TYR HB3  H  1   3.025 0.020 . 1 . . . A 1068 TYR HB3  . 18958 1 
      172 . 1 1 15 15 TYR HD1  H  1   6.945 0.020 . 1 . . . A 1068 TYR HD1  . 18958 1 
      173 . 1 1 15 15 TYR HD2  H  1   6.945 0.020 . 1 . . . A 1068 TYR HD2  . 18958 1 
      174 . 1 1 15 15 TYR HE1  H  1   6.673 0.020 . 1 . . . A 1068 TYR HE1  . 18958 1 
      175 . 1 1 15 15 TYR HE2  H  1   6.673 0.020 . 1 . . . A 1068 TYR HE2  . 18958 1 
      176 . 1 1 15 15 TYR CA   C 13  56.949 0.300 . 1 . . . A 1068 TYR CA   . 18958 1 
      177 . 1 1 15 15 TYR CB   C 13  35.158 0.300 . 1 . . . A 1068 TYR CB   . 18958 1 
      178 . 1 1 15 15 TYR CD2  C 13 129.000 0.300 . 1 . . . A 1068 TYR CD2  . 18958 1 
      179 . 1 1 15 15 TYR CE2  C 13 114.861 0.300 . 1 . . . A 1068 TYR CE2  . 18958 1 
      180 . 1 1 15 15 TYR N    N 15 121.196 0.300 . 1 . . . A 1068 TYR N    . 18958 1 
      181 . 1 1 16 16 VAL H    H  1   8.431 0.020 . 1 . . . A 1069 VAL H    . 18958 1 
      182 . 1 1 16 16 VAL HA   H  1   3.642 0.020 . 1 . . . A 1069 VAL HA   . 18958 1 
      183 . 1 1 16 16 VAL HB   H  1   2.245 0.020 . 1 . . . A 1069 VAL HB   . 18958 1 
      184 . 1 1 16 16 VAL HG11 H  1   1.095 0.020 . 1 . . . A 1069 VAL HG11 . 18958 1 
      185 . 1 1 16 16 VAL HG12 H  1   1.095 0.020 . 1 . . . A 1069 VAL HG12 . 18958 1 
      186 . 1 1 16 16 VAL HG13 H  1   1.095 0.020 . 1 . . . A 1069 VAL HG13 . 18958 1 
      187 . 1 1 16 16 VAL HG21 H  1   0.844 0.020 . 1 . . . A 1069 VAL HG21 . 18958 1 
      188 . 1 1 16 16 VAL HG22 H  1   0.844 0.020 . 1 . . . A 1069 VAL HG22 . 18958 1 
      189 . 1 1 16 16 VAL HG23 H  1   0.844 0.020 . 1 . . . A 1069 VAL HG23 . 18958 1 
      190 . 1 1 16 16 VAL CA   C 13  64.426 0.300 . 1 . . . A 1069 VAL CA   . 18958 1 
      191 . 1 1 16 16 VAL CB   C 13  28.500 0.300 . 1 . . . A 1069 VAL CB   . 18958 1 
      192 . 1 1 16 16 VAL CG1  C 13  20.488 0.300 . 1 . . . A 1069 VAL CG1  . 18958 1 
      193 . 1 1 16 16 VAL CG2  C 13  18.632 0.300 . 1 . . . A 1069 VAL CG2  . 18958 1 
      194 . 1 1 16 16 VAL N    N 15 118.455 0.300 . 1 . . . A 1069 VAL N    . 18958 1 
      195 . 1 1 17 17 LEU H    H  1   8.620 0.020 . 1 . . . A 1070 LEU H    . 18958 1 
      196 . 1 1 17 17 LEU HA   H  1   3.995 0.020 . 1 . . . A 1070 LEU HA   . 18958 1 
      197 . 1 1 17 17 LEU HB2  H  1   1.740 0.020 . 1 . . . A 1070 LEU HB2  . 18958 1 
      198 . 1 1 17 17 LEU HB3  H  1   1.740 0.020 . 1 . . . A 1070 LEU HB3  . 18958 1 
      199 . 1 1 17 17 LEU HG   H  1   1.763 0.020 . 1 . . . A 1070 LEU HG   . 18958 1 
      200 . 1 1 17 17 LEU HD11 H  1   0.811 0.020 . 1 . . . A 1070 LEU HD11 . 18958 1 
      201 . 1 1 17 17 LEU HD12 H  1   0.811 0.020 . 1 . . . A 1070 LEU HD12 . 18958 1 
      202 . 1 1 17 17 LEU HD13 H  1   0.811 0.020 . 1 . . . A 1070 LEU HD13 . 18958 1 
      203 . 1 1 17 17 LEU HD21 H  1   0.811 0.020 . 1 . . . A 1070 LEU HD21 . 18958 1 
      204 . 1 1 17 17 LEU HD22 H  1   0.811 0.020 . 1 . . . A 1070 LEU HD22 . 18958 1 
      205 . 1 1 17 17 LEU HD23 H  1   0.811 0.020 . 1 . . . A 1070 LEU HD23 . 18958 1 
      206 . 1 1 17 17 LEU CA   C 13  55.211 0.300 . 1 . . . A 1070 LEU CA   . 18958 1 
      207 . 1 1 17 17 LEU CB   C 13  38.181 0.300 . 1 . . . A 1070 LEU CB   . 18958 1 
      208 . 1 1 17 17 LEU CG   C 13  24.547 0.300 . 1 . . . A 1070 LEU CG   . 18958 1 
      209 . 1 1 17 17 LEU CD1  C 13  21.552 0.300 . 1 . . . A 1070 LEU CD1  . 18958 1 
      210 . 1 1 17 17 LEU N    N 15 118.336 0.300 . 1 . . . A 1070 LEU N    . 18958 1 
      211 . 1 1 18 18 SER H    H  1   8.314 0.020 . 1 . . . A 1071 SER H    . 18958 1 
      212 . 1 1 18 18 SER HA   H  1   4.060 0.020 . 1 . . . A 1071 SER HA   . 18958 1 
      213 . 1 1 18 18 SER HB2  H  1   3.890 0.020 . 1 . . . A 1071 SER HB2  . 18958 1 
      214 . 1 1 18 18 SER HB3  H  1   3.890 0.020 . 1 . . . A 1071 SER HB3  . 18958 1 
      215 . 1 1 18 18 SER CA   C 13  60.373 0.300 . 1 . . . A 1071 SER CA   . 18958 1 
      216 . 1 1 18 18 SER CB   C 13  61.523 0.300 . 1 . . . A 1071 SER CB   . 18958 1 
      217 . 1 1 18 18 SER N    N 15 114.483 0.300 . 1 . . . A 1071 SER N    . 18958 1 
      218 . 1 1 19 19 GLY H    H  1   8.311 0.020 . 1 . . . A 1072 GLY H    . 18958 1 
      219 . 1 1 19 19 GLY HA2  H  1   3.663 0.020 . 1 . . . A 1072 GLY HA2  . 18958 1 
      220 . 1 1 19 19 GLY HA3  H  1   3.581 0.020 . 1 . . . A 1072 GLY HA3  . 18958 1 
      221 . 1 1 19 19 GLY CA   C 13  44.546 0.300 . 1 . . . A 1072 GLY CA   . 18958 1 
      222 . 1 1 19 19 GLY N    N 15 109.308 0.300 . 1 . . . A 1072 GLY N    . 18958 1 
      223 . 1 1 20 20 ILE H    H  1   8.452 0.020 . 1 . . . A 1073 ILE H    . 18958 1 
      224 . 1 1 20 20 ILE HA   H  1   3.644 0.020 . 1 . . . A 1073 ILE HA   . 18958 1 
      225 . 1 1 20 20 ILE HB   H  1   1.989 0.020 . 1 . . . A 1073 ILE HB   . 18958 1 
      226 . 1 1 20 20 ILE HG12 H  1   0.994 0.020 . 1 . . . A 1073 ILE HG12 . 18958 1 
      227 . 1 1 20 20 ILE HG13 H  1   0.994 0.020 . 1 . . . A 1073 ILE HG13 . 18958 1 
      228 . 1 1 20 20 ILE HG21 H  1   0.826 0.020 . 1 . . . A 1073 ILE HG21 . 18958 1 
      229 . 1 1 20 20 ILE HG22 H  1   0.826 0.020 . 1 . . . A 1073 ILE HG22 . 18958 1 
      230 . 1 1 20 20 ILE HG23 H  1   0.826 0.020 . 1 . . . A 1073 ILE HG23 . 18958 1 
      231 . 1 1 20 20 ILE HD11 H  1   0.769 0.020 . 1 . . . A 1073 ILE HD11 . 18958 1 
      232 . 1 1 20 20 ILE HD12 H  1   0.769 0.020 . 1 . . . A 1073 ILE HD12 . 18958 1 
      233 . 1 1 20 20 ILE HD13 H  1   0.769 0.020 . 1 . . . A 1073 ILE HD13 . 18958 1 
      234 . 1 1 20 20 ILE CA   C 13  62.693 0.300 . 1 . . . A 1073 ILE CA   . 18958 1 
      235 . 1 1 20 20 ILE CB   C 13  34.401 0.300 . 1 . . . A 1073 ILE CB   . 18958 1 
      236 . 1 1 20 20 ILE CG1  C 13  26.052 0.300 . 1 . . . A 1073 ILE CG1  . 18958 1 
      237 . 1 1 20 20 ILE CG2  C 13  14.180 0.300 . 1 . . . A 1073 ILE CG2  . 18958 1 
      238 . 1 1 20 20 ILE CD1  C 13  10.430 0.300 . 1 . . . A 1073 ILE CD1  . 18958 1 
      239 . 1 1 20 20 ILE N    N 15 120.374 0.300 . 1 . . . A 1073 ILE N    . 18958 1 
      240 . 1 1 21 21 GLY H    H  1   8.710 0.020 . 1 . . . A 1074 GLY H    . 18958 1 
      241 . 1 1 21 21 GLY HA2  H  1   3.566 0.020 . 1 . . . A 1074 GLY HA2  . 18958 1 
      242 . 1 1 21 21 GLY HA3  H  1   3.566 0.020 . 1 . . . A 1074 GLY HA3  . 18958 1 
      243 . 1 1 21 21 GLY CA   C 13  44.245 0.300 . 1 . . . A 1074 GLY CA   . 18958 1 
      244 . 1 1 21 21 GLY N    N 15 106.259 0.300 . 1 . . . A 1074 GLY N    . 18958 1 
      245 . 1 1 22 22 GLY H    H  1   8.635 0.020 . 1 . . . A 1075 GLY H    . 18958 1 
      246 . 1 1 22 22 GLY HA2  H  1   3.740 0.020 . 1 . . . A 1075 GLY HA2  . 18958 1 
      247 . 1 1 22 22 GLY HA3  H  1   3.740 0.020 . 1 . . . A 1075 GLY HA3  . 18958 1 
      248 . 1 1 22 22 GLY CA   C 13  43.988 0.300 . 1 . . . A 1075 GLY CA   . 18958 1 
      249 . 1 1 22 22 GLY N    N 15 107.895 0.300 . 1 . . . A 1075 GLY N    . 18958 1 
      250 . 1 1 23 23 LEU H    H  1   8.123 0.020 . 1 . . . A 1076 LEU H    . 18958 1 
      251 . 1 1 23 23 LEU HA   H  1   3.997 0.020 . 1 . . . A 1076 LEU HA   . 18958 1 
      252 . 1 1 23 23 LEU HB2  H  1   1.612 0.020 . 1 . . . A 1076 LEU HB2  . 18958 1 
      253 . 1 1 23 23 LEU HB3  H  1   1.612 0.020 . 1 . . . A 1076 LEU HB3  . 18958 1 
      254 . 1 1 23 23 LEU HG   H  1   1.202 0.020 . 1 . . . A 1076 LEU HG   . 18958 1 
      255 . 1 1 23 23 LEU HD11 H  1   0.805 0.020 . 1 . . . A 1076 LEU HD11 . 18958 1 
      256 . 1 1 23 23 LEU HD12 H  1   0.805 0.020 . 1 . . . A 1076 LEU HD12 . 18958 1 
      257 . 1 1 23 23 LEU HD13 H  1   0.805 0.020 . 1 . . . A 1076 LEU HD13 . 18958 1 
      258 . 1 1 23 23 LEU HD21 H  1   0.805 0.020 . 1 . . . A 1076 LEU HD21 . 18958 1 
      259 . 1 1 23 23 LEU HD22 H  1   0.805 0.020 . 1 . . . A 1076 LEU HD22 . 18958 1 
      260 . 1 1 23 23 LEU HD23 H  1   0.805 0.020 . 1 . . . A 1076 LEU HD23 . 18958 1 
      261 . 1 1 23 23 LEU CA   C 13  54.876 0.300 . 1 . . . A 1076 LEU CA   . 18958 1 
      262 . 1 1 23 23 LEU CB   C 13  38.617 0.300 . 1 . . . A 1076 LEU CB   . 18958 1 
      263 . 1 1 23 23 LEU N    N 15 120.879 0.300 . 1 . . . A 1076 LEU N    . 18958 1 
      264 . 1 1 24 24 LEU H    H  1   8.201 0.020 . 1 . . . A 1077 LEU H    . 18958 1 
      265 . 1 1 24 24 LEU HA   H  1   3.950 0.020 . 1 . . . A 1077 LEU HA   . 18958 1 
      266 . 1 1 24 24 LEU HB2  H  1   1.726 0.020 . 1 . . . A 1077 LEU HB2  . 18958 1 
      267 . 1 1 24 24 LEU HB3  H  1   1.726 0.020 . 1 . . . A 1077 LEU HB3  . 18958 1 
      268 . 1 1 24 24 LEU HG   H  1   1.225 0.020 . 1 . . . A 1077 LEU HG   . 18958 1 
      269 . 1 1 24 24 LEU HD11 H  1   0.778 0.020 . 1 . . . A 1077 LEU HD11 . 18958 1 
      270 . 1 1 24 24 LEU HD12 H  1   0.778 0.020 . 1 . . . A 1077 LEU HD12 . 18958 1 
      271 . 1 1 24 24 LEU HD13 H  1   0.778 0.020 . 1 . . . A 1077 LEU HD13 . 18958 1 
      272 . 1 1 24 24 LEU HD21 H  1   0.778 0.020 . 1 . . . A 1077 LEU HD21 . 18958 1 
      273 . 1 1 24 24 LEU HD22 H  1   0.778 0.020 . 1 . . . A 1077 LEU HD22 . 18958 1 
      274 . 1 1 24 24 LEU HD23 H  1   0.778 0.020 . 1 . . . A 1077 LEU HD23 . 18958 1 
      275 . 1 1 24 24 LEU CA   C 13  54.874 0.300 . 1 . . . A 1077 LEU CA   . 18958 1 
      276 . 1 1 24 24 LEU CB   C 13  37.801 0.300 . 1 . . . A 1077 LEU CB   . 18958 1 
      277 . 1 1 24 24 LEU N    N 15 118.070 0.300 . 1 . . . A 1077 LEU N    . 18958 1 
      278 . 1 1 25 25 LEU H    H  1   8.301 0.020 . 1 . . . A 1078 LEU H    . 18958 1 
      279 . 1 1 25 25 LEU HA   H  1   3.968 0.020 . 1 . . . A 1078 LEU HA   . 18958 1 
      280 . 1 1 25 25 LEU HB2  H  1   1.846 0.020 . 1 . . . A 1078 LEU HB2  . 18958 1 
      281 . 1 1 25 25 LEU HB3  H  1   1.846 0.020 . 1 . . . A 1078 LEU HB3  . 18958 1 
      282 . 1 1 25 25 LEU HG   H  1   1.197 0.020 . 1 . . . A 1078 LEU HG   . 18958 1 
      283 . 1 1 25 25 LEU HD11 H  1   0.796 0.020 . 1 . . . A 1078 LEU HD11 . 18958 1 
      284 . 1 1 25 25 LEU HD12 H  1   0.796 0.020 . 1 . . . A 1078 LEU HD12 . 18958 1 
      285 . 1 1 25 25 LEU HD13 H  1   0.796 0.020 . 1 . . . A 1078 LEU HD13 . 18958 1 
      286 . 1 1 25 25 LEU HD21 H  1   0.796 0.020 . 1 . . . A 1078 LEU HD21 . 18958 1 
      287 . 1 1 25 25 LEU HD22 H  1   0.796 0.020 . 1 . . . A 1078 LEU HD22 . 18958 1 
      288 . 1 1 25 25 LEU HD23 H  1   0.796 0.020 . 1 . . . A 1078 LEU HD23 . 18958 1 
      289 . 1 1 25 25 LEU CA   C 13  54.870 0.300 . 1 . . . A 1078 LEU CA   . 18958 1 
      290 . 1 1 25 25 LEU CB   C 13  38.211 0.300 . 1 . . . A 1078 LEU CB   . 18958 1 
      291 . 1 1 25 25 LEU N    N 15 117.408 0.300 . 1 . . . A 1078 LEU N    . 18958 1 
      292 . 1 1 26 26 LEU H    H  1   8.145 0.020 . 1 . . . A 1079 LEU H    . 18958 1 
      293 . 1 1 26 26 LEU HA   H  1   3.932 0.020 . 1 . . . A 1079 LEU HA   . 18958 1 
      294 . 1 1 26 26 LEU HB2  H  1   1.726 0.020 . 1 . . . A 1079 LEU HB2  . 18958 1 
      295 . 1 1 26 26 LEU HB3  H  1   1.726 0.020 . 1 . . . A 1079 LEU HB3  . 18958 1 
      296 . 1 1 26 26 LEU HG   H  1   1.225 0.020 . 1 . . . A 1079 LEU HG   . 18958 1 
      297 . 1 1 26 26 LEU HD11 H  1   0.778 0.020 . 1 . . . A 1079 LEU HD11 . 18958 1 
      298 . 1 1 26 26 LEU HD12 H  1   0.778 0.020 . 1 . . . A 1079 LEU HD12 . 18958 1 
      299 . 1 1 26 26 LEU HD13 H  1   0.778 0.020 . 1 . . . A 1079 LEU HD13 . 18958 1 
      300 . 1 1 26 26 LEU HD21 H  1   0.778 0.020 . 1 . . . A 1079 LEU HD21 . 18958 1 
      301 . 1 1 26 26 LEU HD22 H  1   0.778 0.020 . 1 . . . A 1079 LEU HD22 . 18958 1 
      302 . 1 1 26 26 LEU HD23 H  1   0.778 0.020 . 1 . . . A 1079 LEU HD23 . 18958 1 
      303 . 1 1 26 26 LEU CA   C 13  54.961 0.300 . 1 . . . A 1079 LEU CA   . 18958 1 
      304 . 1 1 26 26 LEU CB   C 13  37.887 0.300 . 1 . . . A 1079 LEU CB   . 18958 1 
      305 . 1 1 26 26 LEU N    N 15 117.923 0.300 . 1 . . . A 1079 LEU N    . 18958 1 
      306 . 1 1 27 27 LEU H    H  1   8.292 0.020 . 1 . . . A 1080 LEU H    . 18958 1 
      307 . 1 1 27 27 LEU HA   H  1   4.056 0.020 . 1 . . . A 1080 LEU HA   . 18958 1 
      308 . 1 1 27 27 LEU HB2  H  1   1.771 0.020 . 1 . . . A 1080 LEU HB2  . 18958 1 
      309 . 1 1 27 27 LEU HB3  H  1   1.771 0.020 . 1 . . . A 1080 LEU HB3  . 18958 1 
      310 . 1 1 27 27 LEU HG   H  1   1.209 0.020 . 1 . . . A 1080 LEU HG   . 18958 1 
      311 . 1 1 27 27 LEU HD11 H  1   0.838 0.020 . 1 . . . A 1080 LEU HD11 . 18958 1 
      312 . 1 1 27 27 LEU HD12 H  1   0.838 0.020 . 1 . . . A 1080 LEU HD12 . 18958 1 
      313 . 1 1 27 27 LEU HD13 H  1   0.838 0.020 . 1 . . . A 1080 LEU HD13 . 18958 1 
      314 . 1 1 27 27 LEU HD21 H  1   0.838 0.020 . 1 . . . A 1080 LEU HD21 . 18958 1 
      315 . 1 1 27 27 LEU HD22 H  1   0.838 0.020 . 1 . . . A 1080 LEU HD22 . 18958 1 
      316 . 1 1 27 27 LEU HD23 H  1   0.838 0.020 . 1 . . . A 1080 LEU HD23 . 18958 1 
      317 . 1 1 27 27 LEU CA   C 13  55.072 0.300 . 1 . . . A 1080 LEU CA   . 18958 1 
      318 . 1 1 27 27 LEU CB   C 13  38.000 0.300 . 1 . . . A 1080 LEU CB   . 18958 1 
      319 . 1 1 27 27 LEU N    N 15 117.845 0.300 . 1 . . . A 1080 LEU N    . 18958 1 
      320 . 1 1 28 28 LEU H    H  1   8.301 0.020 . 1 . . . A 1081 LEU H    . 18958 1 
      321 . 1 1 28 28 LEU HA   H  1   3.958 0.020 . 1 . . . A 1081 LEU HA   . 18958 1 
      322 . 1 1 28 28 LEU HB2  H  1   1.776 0.020 . 1 . . . A 1081 LEU HB2  . 18958 1 
      323 . 1 1 28 28 LEU HB3  H  1   1.776 0.020 . 1 . . . A 1081 LEU HB3  . 18958 1 
      324 . 1 1 28 28 LEU HG   H  1   1.843 0.020 . 1 . . . A 1081 LEU HG   . 18958 1 
      325 . 1 1 28 28 LEU HD11 H  1   0.799 0.020 . 1 . . . A 1081 LEU HD11 . 18958 1 
      326 . 1 1 28 28 LEU HD12 H  1   0.799 0.020 . 1 . . . A 1081 LEU HD12 . 18958 1 
      327 . 1 1 28 28 LEU HD13 H  1   0.799 0.020 . 1 . . . A 1081 LEU HD13 . 18958 1 
      328 . 1 1 28 28 LEU HD21 H  1   0.847 0.020 . 1 . . . A 1081 LEU HD21 . 18958 1 
      329 . 1 1 28 28 LEU HD22 H  1   0.847 0.020 . 1 . . . A 1081 LEU HD22 . 18958 1 
      330 . 1 1 28 28 LEU HD23 H  1   0.847 0.020 . 1 . . . A 1081 LEU HD23 . 18958 1 
      331 . 1 1 28 28 LEU CA   C 13  55.549 0.300 . 1 . . . A 1081 LEU CA   . 18958 1 
      332 . 1 1 28 28 LEU CB   C 13  38.451 0.300 . 1 . . . A 1081 LEU CB   . 18958 1 
      333 . 1 1 28 28 LEU CG   C 13  23.930 0.300 . 1 . . . A 1081 LEU CG   . 18958 1 
      334 . 1 1 28 28 LEU CD1  C 13  20.531 0.300 . 1 . . . A 1081 LEU CD1  . 18958 1 
      335 . 1 1 28 28 LEU CD2  C 13  21.967 0.300 . 1 . . . A 1081 LEU CD2  . 18958 1 
      336 . 1 1 28 28 LEU N    N 15 117.900 0.300 . 1 . . . A 1081 LEU N    . 18958 1 
      337 . 1 1 29 29 ILE H    H  1   8.361 0.020 . 1 . . . A 1082 ILE H    . 18958 1 
      338 . 1 1 29 29 ILE HA   H  1   3.470 0.020 . 1 . . . A 1082 ILE HA   . 18958 1 
      339 . 1 1 29 29 ILE HB   H  1   2.030 0.020 . 1 . . . A 1082 ILE HB   . 18958 1 
      340 . 1 1 29 29 ILE HG12 H  1   0.879 0.020 . 1 . . . A 1082 ILE HG12 . 18958 1 
      341 . 1 1 29 29 ILE HG13 H  1   0.879 0.020 . 1 . . . A 1082 ILE HG13 . 18958 1 
      342 . 1 1 29 29 ILE HG21 H  1   0.698 0.020 . 1 . . . A 1082 ILE HG21 . 18958 1 
      343 . 1 1 29 29 ILE HG22 H  1   0.698 0.020 . 1 . . . A 1082 ILE HG22 . 18958 1 
      344 . 1 1 29 29 ILE HG23 H  1   0.698 0.020 . 1 . . . A 1082 ILE HG23 . 18958 1 
      345 . 1 1 29 29 ILE HD11 H  1   0.732 0.020 . 1 . . . A 1082 ILE HD11 . 18958 1 
      346 . 1 1 29 29 ILE HD12 H  1   0.732 0.020 . 1 . . . A 1082 ILE HD12 . 18958 1 
      347 . 1 1 29 29 ILE HD13 H  1   0.732 0.020 . 1 . . . A 1082 ILE HD13 . 18958 1 
      348 . 1 1 29 29 ILE CA   C 13  62.874 0.300 . 1 . . . A 1082 ILE CA   . 18958 1 
      349 . 1 1 29 29 ILE CB   C 13  34.605 0.300 . 1 . . . A 1082 ILE CB   . 18958 1 
      350 . 1 1 29 29 ILE CG1  C 13  26.387 0.300 . 1 . . . A 1082 ILE CG1  . 18958 1 
      351 . 1 1 29 29 ILE CG2  C 13  13.501 0.300 . 1 . . . A 1082 ILE CG2  . 18958 1 
      352 . 1 1 29 29 ILE CD1  C 13  10.020 0.300 . 1 . . . A 1082 ILE CD1  . 18958 1 
      353 . 1 1 29 29 ILE N    N 15 117.569 0.300 . 1 . . . A 1082 ILE N    . 18958 1 
      354 . 1 1 30 30 PHE H    H  1   8.498 0.020 . 1 . . . A 1083 PHE H    . 18958 1 
      355 . 1 1 30 30 PHE HA   H  1   4.233 0.020 . 1 . . . A 1083 PHE HA   . 18958 1 
      356 . 1 1 30 30 PHE HB2  H  1   3.255 0.020 . 1 . . . A 1083 PHE HB2  . 18958 1 
      357 . 1 1 30 30 PHE HB3  H  1   3.255 0.020 . 1 . . . A 1083 PHE HB3  . 18958 1 
      358 . 1 1 30 30 PHE HD1  H  1   7.244 0.020 . 1 . . . A 1083 PHE HD1  . 18958 1 
      359 . 1 1 30 30 PHE HD2  H  1   7.244 0.020 . 1 . . . A 1083 PHE HD2  . 18958 1 
      360 . 1 1 30 30 PHE HE1  H  1   6.979 0.020 . 1 . . . A 1083 PHE HE1  . 18958 1 
      361 . 1 1 30 30 PHE HE2  H  1   6.979 0.020 . 1 . . . A 1083 PHE HE2  . 18958 1 
      362 . 1 1 30 30 PHE HZ   H  1   6.964 0.020 . 1 . . . A 1083 PHE HZ   . 18958 1 
      363 . 1 1 30 30 PHE CA   C 13  59.999 0.300 . 1 . . . A 1083 PHE CA   . 18958 1 
      364 . 1 1 30 30 PHE CB   C 13  35.761 0.300 . 1 . . . A 1083 PHE CB   . 18958 1 
      365 . 1 1 30 30 PHE CD1  C 13 127.711 0.300 . 1 . . . A 1083 PHE CD1  . 18958 1 
      366 . 1 1 30 30 PHE CE1  C 13 128.346 0.300 . 1 . . . A 1083 PHE CE1  . 18958 1 
      367 . 1 1 30 30 PHE CZ   C 13 125.878 0.300 . 1 . . . A 1083 PHE CZ   . 18958 1 
      368 . 1 1 30 30 PHE N    N 15 117.985 0.300 . 1 . . . A 1083 PHE N    . 18958 1 
      369 . 1 1 31 31 ILE H    H  1   8.569 0.020 . 1 . . . A 1084 ILE H    . 18958 1 
      370 . 1 1 31 31 ILE HA   H  1   3.731 0.020 . 1 . . . A 1084 ILE HA   . 18958 1 
      371 . 1 1 31 31 ILE HB   H  1   2.127 0.020 . 1 . . . A 1084 ILE HB   . 18958 1 
      372 . 1 1 31 31 ILE HG12 H  1   1.099 0.020 . 1 . . . A 1084 ILE HG12 . 18958 1 
      373 . 1 1 31 31 ILE HG13 H  1   1.099 0.020 . 1 . . . A 1084 ILE HG13 . 18958 1 
      374 . 1 1 31 31 ILE HG21 H  1   0.963 0.020 . 1 . . . A 1084 ILE HG21 . 18958 1 
      375 . 1 1 31 31 ILE HG22 H  1   0.963 0.020 . 1 . . . A 1084 ILE HG22 . 18958 1 
      376 . 1 1 31 31 ILE HG23 H  1   0.963 0.020 . 1 . . . A 1084 ILE HG23 . 18958 1 
      377 . 1 1 31 31 ILE HD11 H  1   0.847 0.020 . 1 . . . A 1084 ILE HD11 . 18958 1 
      378 . 1 1 31 31 ILE HD12 H  1   0.847 0.020 . 1 . . . A 1084 ILE HD12 . 18958 1 
      379 . 1 1 31 31 ILE HD13 H  1   0.847 0.020 . 1 . . . A 1084 ILE HD13 . 18958 1 
      380 . 1 1 31 31 ILE CA   C 13  63.261 0.300 . 1 . . . A 1084 ILE CA   . 18958 1 
      381 . 1 1 31 31 ILE CB   C 13  34.611 0.300 . 1 . . . A 1084 ILE CB   . 18958 1 
      382 . 1 1 31 31 ILE CG1  C 13  26.375 0.300 . 1 . . . A 1084 ILE CG1  . 18958 1 
      383 . 1 1 31 31 ILE CG2  C 13  14.230 0.300 . 1 . . . A 1084 ILE CG2  . 18958 1 
      384 . 1 1 31 31 ILE CD1  C 13  10.897 0.300 . 1 . . . A 1084 ILE CD1  . 18958 1 
      385 . 1 1 31 31 ILE N    N 15 118.358 0.300 . 1 . . . A 1084 ILE N    . 18958 1 
      386 . 1 1 32 32 VAL H    H  1   8.308 0.020 . 1 . . . A 1085 VAL H    . 18958 1 
      387 . 1 1 32 32 VAL HA   H  1   3.537 0.020 . 1 . . . A 1085 VAL HA   . 18958 1 
      388 . 1 1 32 32 VAL HB   H  1   2.231 0.020 . 1 . . . A 1085 VAL HB   . 18958 1 
      389 . 1 1 32 32 VAL HG11 H  1   1.044 0.020 . 1 . . . A 1085 VAL HG11 . 18958 1 
      390 . 1 1 32 32 VAL HG12 H  1   1.044 0.020 . 1 . . . A 1085 VAL HG12 . 18958 1 
      391 . 1 1 32 32 VAL HG13 H  1   1.044 0.020 . 1 . . . A 1085 VAL HG13 . 18958 1 
      392 . 1 1 32 32 VAL HG21 H  1   0.887 0.020 . 1 . . . A 1085 VAL HG21 . 18958 1 
      393 . 1 1 32 32 VAL HG22 H  1   0.887 0.020 . 1 . . . A 1085 VAL HG22 . 18958 1 
      394 . 1 1 32 32 VAL HG23 H  1   0.887 0.020 . 1 . . . A 1085 VAL HG23 . 18958 1 
      395 . 1 1 32 32 VAL CA   C 13  64.802 0.300 . 1 . . . A 1085 VAL CA   . 18958 1 
      396 . 1 1 32 32 VAL CB   C 13  28.295 0.300 . 1 . . . A 1085 VAL CB   . 18958 1 
      397 . 1 1 32 32 VAL CG1  C 13  19.933 0.300 . 1 . . . A 1085 VAL CG1  . 18958 1 
      398 . 1 1 32 32 VAL CG2  C 13  18.713 0.300 . 1 . . . A 1085 VAL CG2  . 18958 1 
      399 . 1 1 32 32 VAL N    N 15 119.353 0.300 . 1 . . . A 1085 VAL N    . 18958 1 
      400 . 1 1 33 33 LEU H    H  1   8.449 0.020 . 1 . . . A 1086 LEU H    . 18958 1 
      401 . 1 1 33 33 LEU HA   H  1   3.922 0.020 . 1 . . . A 1086 LEU HA   . 18958 1 
      402 . 1 1 33 33 LEU HB2  H  1   1.954 0.020 . 1 . . . A 1086 LEU HB2  . 18958 1 
      403 . 1 1 33 33 LEU HB3  H  1   1.954 0.020 . 1 . . . A 1086 LEU HB3  . 18958 1 
      404 . 1 1 33 33 LEU HG   H  1   1.766 0.020 . 1 . . . A 1086 LEU HG   . 18958 1 
      405 . 1 1 33 33 LEU HD11 H  1   0.230 0.020 . 1 . . . A 1086 LEU HD11 . 18958 1 
      406 . 1 1 33 33 LEU HD12 H  1   0.230 0.020 . 1 . . . A 1086 LEU HD12 . 18958 1 
      407 . 1 1 33 33 LEU HD13 H  1   0.230 0.020 . 1 . . . A 1086 LEU HD13 . 18958 1 
      408 . 1 1 33 33 LEU HD21 H  1   0.404 0.020 . 1 . . . A 1086 LEU HD21 . 18958 1 
      409 . 1 1 33 33 LEU HD22 H  1   0.404 0.020 . 1 . . . A 1086 LEU HD22 . 18958 1 
      410 . 1 1 33 33 LEU HD23 H  1   0.404 0.020 . 1 . . . A 1086 LEU HD23 . 18958 1 
      411 . 1 1 33 33 LEU CA   C 13  54.752 0.300 . 1 . . . A 1086 LEU CA   . 18958 1 
      412 . 1 1 33 33 LEU CB   C 13  38.183 0.300 . 1 . . . A 1086 LEU CB   . 18958 1 
      413 . 1 1 33 33 LEU CG   C 13  23.293 0.300 . 1 . . . A 1086 LEU CG   . 18958 1 
      414 . 1 1 33 33 LEU CD1  C 13  18.193 0.300 . 1 . . . A 1086 LEU CD1  . 18958 1 
      415 . 1 1 33 33 LEU CD2  C 13  22.326 0.300 . 1 . . . A 1086 LEU CD2  . 18958 1 
      416 . 1 1 33 33 LEU N    N 15 116.849 0.300 . 1 . . . A 1086 LEU N    . 18958 1 
      417 . 1 1 34 34 TYR H    H  1   8.772 0.020 . 1 . . . A 1087 TYR H    . 18958 1 
      418 . 1 1 34 34 TYR HA   H  1   4.493 0.020 . 1 . . . A 1087 TYR HA   . 18958 1 
      419 . 1 1 34 34 TYR HB2  H  1   3.035 0.020 . 1 . . . A 1087 TYR HB2  . 18958 1 
      420 . 1 1 34 34 TYR HB3  H  1   3.035 0.020 . 1 . . . A 1087 TYR HB3  . 18958 1 
      421 . 1 1 34 34 TYR HD1  H  1   7.011 0.020 . 1 . . . A 1087 TYR HD1  . 18958 1 
      422 . 1 1 34 34 TYR HD2  H  1   7.037 0.020 . 1 . . . A 1087 TYR HD2  . 18958 1 
      423 . 1 1 34 34 TYR HE1  H  1   6.861 0.020 . 1 . . . A 1087 TYR HE1  . 18958 1 
      424 . 1 1 34 34 TYR HE2  H  1   6.861 0.020 . 1 . . . A 1087 TYR HE2  . 18958 1 
      425 . 1 1 34 34 TYR CA   C 13  58.008 0.300 . 1 . . . A 1087 TYR CA   . 18958 1 
      426 . 1 1 34 34 TYR CB   C 13  35.245 0.300 . 1 . . . A 1087 TYR CB   . 18958 1 
      427 . 1 1 34 34 TYR CD1  C 13 130.000 0.300 . 1 . . . A 1087 TYR CD1  . 18958 1 
      428 . 1 1 34 34 TYR CD2  C 13 130.000 0.300 . 1 . . . A 1087 TYR CD2  . 18958 1 
      429 . 1 1 34 34 TYR CE1  C 13 115.416 0.300 . 1 . . . A 1087 TYR CE1  . 18958 1 
      430 . 1 1 34 34 TYR N    N 15 119.402 0.300 . 1 . . . A 1087 TYR N    . 18958 1 
      431 . 1 1 35 35 LYS H    H  1   8.729 0.020 . 1 . . . A 1088 LYS H    . 18958 1 
      432 . 1 1 35 35 LYS HA   H  1   3.949 0.020 . 1 . . . A 1088 LYS HA   . 18958 1 
      433 . 1 1 35 35 LYS HB2  H  1   2.123 0.020 . 1 . . . A 1088 LYS HB2  . 18958 1 
      434 . 1 1 35 35 LYS HB3  H  1   1.975 0.020 . 1 . . . A 1088 LYS HB3  . 18958 1 
      435 . 1 1 35 35 LYS HG2  H  1   1.747 0.020 . 1 . . . A 1088 LYS HG2  . 18958 1 
      436 . 1 1 35 35 LYS HG3  H  1   1.615 0.020 . 1 . . . A 1088 LYS HG3  . 18958 1 
      437 . 1 1 35 35 LYS HD2  H  1   1.752 0.020 . 1 . . . A 1088 LYS HD2  . 18958 1 
      438 . 1 1 35 35 LYS HD3  H  1   1.752 0.020 . 1 . . . A 1088 LYS HD3  . 18958 1 
      439 . 1 1 35 35 LYS HE2  H  1   3.005 0.020 . 1 . . . A 1088 LYS HE2  . 18958 1 
      440 . 1 1 35 35 LYS HE3  H  1   3.005 0.020 . 1 . . . A 1088 LYS HE3  . 18958 1 
      441 . 1 1 35 35 LYS CA   C 13  55.534 0.300 . 1 . . . A 1088 LYS CA   . 18958 1 
      442 . 1 1 35 35 LYS CB   C 13  28.693 0.300 . 1 . . . A 1088 LYS CB   . 18958 1 
      443 . 1 1 35 35 LYS CG   C 13  21.757 0.300 . 1 . . . A 1088 LYS CG   . 18958 1 
      444 . 1 1 35 35 LYS CD   C 13  25.219 0.300 . 1 . . . A 1088 LYS CD   . 18958 1 
      445 . 1 1 35 35 LYS CE   C 13  38.682 0.300 . 1 . . . A 1088 LYS CE   . 18958 1 
      446 . 1 1 35 35 LYS N    N 15 120.440 0.300 . 1 . . . A 1088 LYS N    . 18958 1 
      447 . 1 1 36 36 VAL H    H  1   8.147 0.020 . 1 . . . A 1089 VAL H    . 18958 1 
      448 . 1 1 36 36 VAL HA   H  1   4.344 0.020 . 1 . . . A 1089 VAL HA   . 18958 1 
      449 . 1 1 36 36 VAL HB   H  1   2.476 0.020 . 1 . . . A 1089 VAL HB   . 18958 1 
      450 . 1 1 36 36 VAL HG11 H  1   1.068 0.020 . 1 . . . A 1089 VAL HG11 . 18958 1 
      451 . 1 1 36 36 VAL HG12 H  1   1.068 0.020 . 1 . . . A 1089 VAL HG12 . 18958 1 
      452 . 1 1 36 36 VAL HG13 H  1   1.068 0.020 . 1 . . . A 1089 VAL HG13 . 18958 1 
      453 . 1 1 36 36 VAL HG21 H  1   0.985 0.020 . 1 . . . A 1089 VAL HG21 . 18958 1 
      454 . 1 1 36 36 VAL HG22 H  1   0.985 0.020 . 1 . . . A 1089 VAL HG22 . 18958 1 
      455 . 1 1 36 36 VAL HG23 H  1   0.985 0.020 . 1 . . . A 1089 VAL HG23 . 18958 1 
      456 . 1 1 36 36 VAL CA   C 13  59.188 0.300 . 1 . . . A 1089 VAL CA   . 18958 1 
      457 . 1 1 36 36 VAL CB   C 13  28.246 0.300 . 1 . . . A 1089 VAL CB   . 18958 1 
      458 . 1 1 36 36 VAL CG1  C 13  16.963 0.300 . 1 . . . A 1089 VAL CG1  . 18958 1 
      459 . 1 1 36 36 VAL CG2  C 13  17.899 0.300 . 1 . . . A 1089 VAL CG2  . 18958 1 
      460 . 1 1 36 36 VAL N    N 15 111.014 0.300 . 1 . . . A 1089 VAL N    . 18958 1 
      461 . 1 1 37 37 GLY H    H  1   7.595 0.020 . 1 . . . A 1090 GLY H    . 18958 1 
      462 . 1 1 37 37 GLY HA2  H  1   4.143 0.020 . 1 . . . A 1090 GLY HA2  . 18958 1 
      463 . 1 1 37 37 GLY HA3  H  1   3.827 0.020 . 1 . . . A 1090 GLY HA3  . 18958 1 
      464 . 1 1 37 37 GLY CA   C 13  42.791 0.300 . 1 . . . A 1090 GLY CA   . 18958 1 
      465 . 1 1 37 37 GLY N    N 15 107.089 0.300 . 1 . . . A 1090 GLY N    . 18958 1 
      466 . 1 1 38 38 PHE H    H  1   8.108 0.020 . 1 . . . A 1091 PHE H    . 18958 1 
      467 . 1 1 38 38 PHE HA   H  1   4.049 0.020 . 1 . . . A 1091 PHE HA   . 18958 1 
      468 . 1 1 38 38 PHE HB2  H  1   2.715 0.020 . 1 . . . A 1091 PHE HB2  . 18958 1 
      469 . 1 1 38 38 PHE HB3  H  1   2.275 0.020 . 1 . . . A 1091 PHE HB3  . 18958 1 
      470 . 1 1 38 38 PHE HD1  H  1   6.549 0.020 . 1 . . . A 1091 PHE HD1  . 18958 1 
      471 . 1 1 38 38 PHE HD2  H  1   6.549 0.020 . 1 . . . A 1091 PHE HD2  . 18958 1 
      472 . 1 1 38 38 PHE HE1  H  1   7.107 0.020 . 1 . . . A 1091 PHE HE1  . 18958 1 
      473 . 1 1 38 38 PHE HE2  H  1   7.107 0.020 . 1 . . . A 1091 PHE HE2  . 18958 1 
      474 . 1 1 38 38 PHE CA   C 13  57.420 0.300 . 1 . . . A 1091 PHE CA   . 18958 1 
      475 . 1 1 38 38 PHE CB   C 13  37.515 0.300 . 1 . . . A 1091 PHE CB   . 18958 1 
      476 . 1 1 38 38 PHE CD2  C 13 128.934 0.300 . 1 . . . A 1091 PHE CD2  . 18958 1 
      477 . 1 1 38 38 PHE CE2  C 13 130.445 0.300 . 1 . . . A 1091 PHE CE2  . 18958 1 
      478 . 1 1 38 38 PHE N    N 15 119.389 0.300 . 1 . . . A 1091 PHE N    . 18958 1 
      479 . 1 1 39 39 PHE H    H  1   8.051 0.020 . 1 . . . A 1092 PHE H    . 18958 1 
      480 . 1 1 39 39 PHE HA   H  1   4.511 0.020 . 1 . . . A 1092 PHE HA   . 18958 1 
      481 . 1 1 39 39 PHE HB2  H  1   3.418 0.020 . 1 . . . A 1092 PHE HB2  . 18958 1 
      482 . 1 1 39 39 PHE HB3  H  1   2.989 0.020 . 1 . . . A 1092 PHE HB3  . 18958 1 
      483 . 1 1 39 39 PHE HD1  H  1   7.375 0.020 . 1 . . . A 1092 PHE HD1  . 18958 1 
      484 . 1 1 39 39 PHE HD2  H  1   7.375 0.020 . 1 . . . A 1092 PHE HD2  . 18958 1 
      485 . 1 1 39 39 PHE HE1  H  1   7.370 0.020 . 1 . . . A 1092 PHE HE1  . 18958 1 
      486 . 1 1 39 39 PHE HE2  H  1   7.370 0.020 . 1 . . . A 1092 PHE HE2  . 18958 1 
      487 . 1 1 39 39 PHE CA   C 13  54.690 0.300 . 1 . . . A 1092 PHE CA   . 18958 1 
      488 . 1 1 39 39 PHE CB   C 13  35.203 0.300 . 1 . . . A 1092 PHE CB   . 18958 1 
      489 . 1 1 39 39 PHE CD2  C 13 128.897 0.300 . 1 . . . A 1092 PHE CD2  . 18958 1 
      490 . 1 1 39 39 PHE CE2  C 13 128.383 0.300 . 1 . . . A 1092 PHE CE2  . 18958 1 
      491 . 1 1 39 39 PHE N    N 15 112.534 0.300 . 1 . . . A 1092 PHE N    . 18958 1 
      492 . 1 1 40 40 LYS H    H  1   7.504 0.020 . 1 . . . A 1093 LYS H    . 18958 1 
      493 . 1 1 40 40 LYS HA   H  1   4.263 0.020 . 1 . . . A 1093 LYS HA   . 18958 1 
      494 . 1 1 40 40 LYS HB2  H  1   1.801 0.020 . 1 . . . A 1093 LYS HB2  . 18958 1 
      495 . 1 1 40 40 LYS HB3  H  1   1.720 0.020 . 1 . . . A 1093 LYS HB3  . 18958 1 
      496 . 1 1 40 40 LYS HG2  H  1   1.381 0.020 . 1 . . . A 1093 LYS HG2  . 18958 1 
      497 . 1 1 40 40 LYS HG3  H  1   1.356 0.020 . 1 . . . A 1093 LYS HG3  . 18958 1 
      498 . 1 1 40 40 LYS HD2  H  1   1.649 0.020 . 1 . . . A 1093 LYS HD2  . 18958 1 
      499 . 1 1 40 40 LYS HD3  H  1   1.649 0.020 . 1 . . . A 1093 LYS HD3  . 18958 1 
      500 . 1 1 40 40 LYS HE2  H  1   3.129 0.020 . 1 . . . A 1093 LYS HE2  . 18958 1 
      501 . 1 1 40 40 LYS HE3  H  1   3.129 0.020 . 1 . . . A 1093 LYS HE3  . 18958 1 
      502 . 1 1 40 40 LYS CA   C 13  53.415 0.300 . 1 . . . A 1093 LYS CA   . 18958 1 
      503 . 1 1 40 40 LYS CB   C 13  29.748 0.300 . 1 . . . A 1093 LYS CB   . 18958 1 
      504 . 1 1 40 40 LYS CG   C 13  21.192 0.300 . 1 . . . A 1093 LYS CG   . 18958 1 
      505 . 1 1 40 40 LYS CD   C 13  25.912 0.300 . 1 . . . A 1093 LYS CD   . 18958 1 
      506 . 1 1 40 40 LYS CE   C 13  38.792 0.300 . 1 . . . A 1093 LYS CE   . 18958 1 
      507 . 1 1 40 40 LYS N    N 15 119.676 0.300 . 1 . . . A 1093 LYS N    . 18958 1 
      508 . 1 1 41 41 ARG H    H  1   8.125 0.020 . 1 . . . A 1094 ARG H    . 18958 1 
      509 . 1 1 41 41 ARG HA   H  1   4.276 0.020 . 1 . . . A 1094 ARG HA   . 18958 1 
      510 . 1 1 41 41 ARG HB2  H  1   1.757 0.020 . 1 . . . A 1094 ARG HB2  . 18958 1 
      511 . 1 1 41 41 ARG HB3  H  1   1.708 0.020 . 1 . . . A 1094 ARG HB3  . 18958 1 
      512 . 1 1 41 41 ARG HG2  H  1   1.602 0.020 . 1 . . . A 1094 ARG HG2  . 18958 1 
      513 . 1 1 41 41 ARG HG3  H  1   1.561 0.020 . 1 . . . A 1094 ARG HG3  . 18958 1 
      514 . 1 1 41 41 ARG HD2  H  1   3.129 0.020 . 1 . . . A 1094 ARG HD2  . 18958 1 
      515 . 1 1 41 41 ARG HD3  H  1   3.129 0.020 . 1 . . . A 1094 ARG HD3  . 18958 1 
      516 . 1 1 41 41 ARG HE   H  1   7.199 0.020 . 1 . . . A 1094 ARG HE   . 18958 1 
      517 . 1 1 41 41 ARG HH11 H  1   6.750 0.020 . 1 . . . A 1094 ARG HH11 . 18958 1 
      518 . 1 1 41 41 ARG HH12 H  1   6.750 0.020 . 1 . . . A 1094 ARG HH12 . 18958 1 
      519 . 1 1 41 41 ARG HH21 H  1   6.661 0.020 . 1 . . . A 1094 ARG HH21 . 18958 1 
      520 . 1 1 41 41 ARG HH22 H  1   6.661 0.020 . 1 . . . A 1094 ARG HH22 . 18958 1 
      521 . 1 1 41 41 ARG CA   C 13  53.421 0.300 . 1 . . . A 1094 ARG CA   . 18958 1 
      522 . 1 1 41 41 ARG CB   C 13  27.651 0.300 . 1 . . . A 1094 ARG CB   . 18958 1 
      523 . 1 1 41 41 ARG CG   C 13  23.998 0.300 . 1 . . . A 1094 ARG CG   . 18958 1 
      524 . 1 1 41 41 ARG CD   C 13  40.395 0.300 . 1 . . . A 1094 ARG CD   . 18958 1 
      525 . 1 1 41 41 ARG N    N 15 120.692 0.300 . 1 . . . A 1094 ARG N    . 18958 1 
      526 . 1 1 41 41 ARG NE   N 15  85.067 0.300 . 1 . . . A 1094 ARG NE   . 18958 1 
      527 . 1 1 42 42 ASN H    H  1   8.446 0.020 . 1 . . . A 1095 ASN H    . 18958 1 
      528 . 1 1 42 42 ASN HA   H  1   4.672 0.020 . 1 . . . A 1095 ASN HA   . 18958 1 
      529 . 1 1 42 42 ASN HB2  H  1   2.796 0.020 . 1 . . . A 1095 ASN HB2  . 18958 1 
      530 . 1 1 42 42 ASN HB3  H  1   2.659 0.020 . 1 . . . A 1095 ASN HB3  . 18958 1 
      531 . 1 1 42 42 ASN HD21 H  1   7.546 0.020 . 1 . . . A 1095 ASN HD21 . 18958 1 
      532 . 1 1 42 42 ASN HD22 H  1   6.851 0.020 . 1 . . . A 1095 ASN HD22 . 18958 1 
      533 . 1 1 42 42 ASN CA   C 13  50.407 0.300 . 1 . . . A 1095 ASN CA   . 18958 1 
      534 . 1 1 42 42 ASN CB   C 13  35.810 0.300 . 1 . . . A 1095 ASN CB   . 18958 1 
      535 . 1 1 42 42 ASN N    N 15 119.179 0.300 . 1 . . . A 1095 ASN N    . 18958 1 
      536 . 1 1 42 42 ASN ND2  N 15 112.371 0.300 . 1 . . . A 1095 ASN ND2  . 18958 1 
      537 . 1 1 43 43 LEU H    H  1   8.170 0.020 . 1 . . . A 1096 LEU H    . 18958 1 
      538 . 1 1 43 43 LEU HA   H  1   4.298 0.020 . 1 . . . A 1096 LEU HA   . 18958 1 
      539 . 1 1 43 43 LEU HB2  H  1   1.633 0.020 . 1 . . . A 1096 LEU HB2  . 18958 1 
      540 . 1 1 43 43 LEU HB3  H  1   1.583 0.020 . 1 . . . A 1096 LEU HB3  . 18958 1 
      541 . 1 1 43 43 LEU HG   H  1   1.596 0.020 . 1 . . . A 1096 LEU HG   . 18958 1 
      542 . 1 1 43 43 LEU HD11 H  1   0.899 0.020 . 1 . . . A 1096 LEU HD11 . 18958 1 
      543 . 1 1 43 43 LEU HD12 H  1   0.899 0.020 . 1 . . . A 1096 LEU HD12 . 18958 1 
      544 . 1 1 43 43 LEU HD13 H  1   0.899 0.020 . 1 . . . A 1096 LEU HD13 . 18958 1 
      545 . 1 1 43 43 LEU HD21 H  1   0.836 0.020 . 1 . . . A 1096 LEU HD21 . 18958 1 
      546 . 1 1 43 43 LEU HD22 H  1   0.836 0.020 . 1 . . . A 1096 LEU HD22 . 18958 1 
      547 . 1 1 43 43 LEU HD23 H  1   0.836 0.020 . 1 . . . A 1096 LEU HD23 . 18958 1 
      548 . 1 1 43 43 LEU CA   C 13  52.618 0.300 . 1 . . . A 1096 LEU CA   . 18958 1 
      549 . 1 1 43 43 LEU CB   C 13  39.249 0.300 . 1 . . . A 1096 LEU CB   . 18958 1 
      550 . 1 1 43 43 LEU CG   C 13  23.992 0.300 . 1 . . . A 1096 LEU CG   . 18958 1 
      551 . 1 1 43 43 LEU CD1  C 13  21.887 0.300 . 1 . . . A 1096 LEU CD1  . 18958 1 
      552 . 1 1 43 43 LEU CD2  C 13  20.457 0.300 . 1 . . . A 1096 LEU CD2  . 18958 1 
      553 . 1 1 43 43 LEU N    N 15 122.461 0.300 . 1 . . . A 1096 LEU N    . 18958 1 
      554 . 1 1 44 44 LYS H    H  1   8.176 0.020 . 1 . . . A 1097 LYS H    . 18958 1 
      555 . 1 1 44 44 LYS HA   H  1   4.233 0.020 . 1 . . . A 1097 LYS HA   . 18958 1 
      556 . 1 1 44 44 LYS HB2  H  1   1.818 0.020 . 1 . . . A 1097 LYS HB2  . 18958 1 
      557 . 1 1 44 44 LYS HB3  H  1   1.734 0.020 . 1 . . . A 1097 LYS HB3  . 18958 1 
      558 . 1 1 44 44 LYS HG2  H  1   1.484 0.020 . 1 . . . A 1097 LYS HG2  . 18958 1 
      559 . 1 1 44 44 LYS HG3  H  1   1.332 0.020 . 1 . . . A 1097 LYS HG3  . 18958 1 
      560 . 1 1 44 44 LYS HD2  H  1   1.692 0.020 . 1 . . . A 1097 LYS HD2  . 18958 1 
      561 . 1 1 44 44 LYS HD3  H  1   1.692 0.020 . 1 . . . A 1097 LYS HD3  . 18958 1 
      562 . 1 1 44 44 LYS HE2  H  1   2.948 0.020 . 1 . . . A 1097 LYS HE2  . 18958 1 
      563 . 1 1 44 44 LYS HE3  H  1   2.948 0.020 . 1 . . . A 1097 LYS HE3  . 18958 1 
      564 . 1 1 44 44 LYS CA   C 13  53.300 0.300 . 1 . . . A 1097 LYS CA   . 18958 1 
      565 . 1 1 44 44 LYS CB   C 13  29.323 0.300 . 1 . . . A 1097 LYS CB   . 18958 1 
      566 . 1 1 44 44 LYS CG   C 13  22.054 0.300 . 1 . . . A 1097 LYS CG   . 18958 1 
      567 . 1 1 44 44 LYS CD   C 13  26.076 0.300 . 1 . . . A 1097 LYS CD   . 18958 1 
      568 . 1 1 44 44 LYS CE   C 13  39.090 0.300 . 1 . . . A 1097 LYS CE   . 18958 1 
      569 . 1 1 44 44 LYS N    N 15 120.879 0.300 . 1 . . . A 1097 LYS N    . 18958 1 
      570 . 1 1 45 45 GLU H    H  1   8.250 0.020 . 1 . . . A 1098 GLU H    . 18958 1 
      571 . 1 1 45 45 GLU HA   H  1   4.224 0.020 . 1 . . . A 1098 GLU HA   . 18958 1 
      572 . 1 1 45 45 GLU HB2  H  1   2.029 0.020 . 1 . . . A 1098 GLU HB2  . 18958 1 
      573 . 1 1 45 45 GLU HB3  H  1   1.939 0.020 . 1 . . . A 1098 GLU HB3  . 18958 1 
      574 . 1 1 45 45 GLU HG2  H  1   2.235 0.020 . 1 . . . A 1098 GLU HG2  . 18958 1 
      575 . 1 1 45 45 GLU HG3  H  1   2.235 0.020 . 1 . . . A 1098 GLU HG3  . 18958 1 
      576 . 1 1 45 45 GLU CA   C 13  53.886 0.300 . 1 . . . A 1098 GLU CA   . 18958 1 
      577 . 1 1 45 45 GLU CB   C 13  27.350 0.300 . 1 . . . A 1098 GLU CB   . 18958 1 
      578 . 1 1 45 45 GLU CG   C 13  33.089 0.300 . 1 . . . A 1098 GLU CG   . 18958 1 
      579 . 1 1 45 45 GLU N    N 15 120.915 0.300 . 1 . . . A 1098 GLU N    . 18958 1 
      580 . 1 1 46 46 LYS H    H  1   8.205 0.020 . 1 . . . A 1099 LYS H    . 18958 1 
      581 . 1 1 46 46 LYS HA   H  1   4.276 0.020 . 1 . . . A 1099 LYS HA   . 18958 1 
      582 . 1 1 46 46 LYS HB2  H  1   1.810 0.020 . 1 . . . A 1099 LYS HB2  . 18958 1 
      583 . 1 1 46 46 LYS HB3  H  1   1.739 0.020 . 1 . . . A 1099 LYS HB3  . 18958 1 
      584 . 1 1 46 46 LYS HG2  H  1   1.408 0.020 . 1 . . . A 1099 LYS HG2  . 18958 1 
      585 . 1 1 46 46 LYS HG3  H  1   1.367 0.020 . 1 . . . A 1099 LYS HG3  . 18958 1 
      586 . 1 1 46 46 LYS HD2  H  1   1.660 0.020 . 1 . . . A 1099 LYS HD2  . 18958 1 
      587 . 1 1 46 46 LYS HD3  H  1   1.660 0.020 . 1 . . . A 1099 LYS HD3  . 18958 1 
      588 . 1 1 46 46 LYS HE2  H  1   2.977 0.020 . 1 . . . A 1099 LYS HE2  . 18958 1 
      589 . 1 1 46 46 LYS HE3  H  1   2.977 0.020 . 1 . . . A 1099 LYS HE3  . 18958 1 
      590 . 1 1 46 46 LYS CA   C 13  53.544 0.300 . 1 . . . A 1099 LYS CA   . 18958 1 
      591 . 1 1 46 46 LYS CB   C 13  29.850 0.300 . 1 . . . A 1099 LYS CB   . 18958 1 
      592 . 1 1 46 46 LYS CG   C 13  21.694 0.300 . 1 . . . A 1099 LYS CG   . 18958 1 
      593 . 1 1 46 46 LYS CD   C 13  26.010 0.300 . 1 . . . A 1099 LYS CD   . 18958 1 
      594 . 1 1 46 46 LYS CE   C 13  39.160 0.300 . 1 . . . A 1099 LYS CE   . 18958 1 
      595 . 1 1 46 46 LYS N    N 15 121.016 0.300 . 1 . . . A 1099 LYS N    . 18958 1 
      596 . 1 1 47 47 MET H    H  1   8.326 0.020 . 1 . . . A 1100 MET H    . 18958 1 
      597 . 1 1 47 47 MET HA   H  1   4.434 0.020 . 1 . . . A 1100 MET HA   . 18958 1 
      598 . 1 1 47 47 MET HB2  H  1   2.078 0.020 . 1 . . . A 1100 MET HB2  . 18958 1 
      599 . 1 1 47 47 MET HB3  H  1   1.995 0.020 . 1 . . . A 1100 MET HB3  . 18958 1 
      600 . 1 1 47 47 MET HG2  H  1   2.592 0.020 . 1 . . . A 1100 MET HG2  . 18958 1 
      601 . 1 1 47 47 MET HG3  H  1   2.510 0.020 . 1 . . . A 1100 MET HG3  . 18958 1 
      602 . 1 1 47 47 MET HE1  H  1   2.080 0.020 . 1 . . . A 1100 MET HE1  . 18958 1 
      603 . 1 1 47 47 MET HE2  H  1   2.080 0.020 . 1 . . . A 1100 MET HE2  . 18958 1 
      604 . 1 1 47 47 MET HE3  H  1   2.080 0.020 . 1 . . . A 1100 MET HE3  . 18958 1 
      605 . 1 1 47 47 MET CA   C 13  52.782 0.300 . 1 . . . A 1100 MET CA   . 18958 1 
      606 . 1 1 47 47 MET CB   C 13  29.880 0.300 . 1 . . . A 1100 MET CB   . 18958 1 
      607 . 1 1 47 47 MET CG   C 13  28.766 0.300 . 1 . . . A 1100 MET CG   . 18958 1 
      608 . 1 1 47 47 MET CE   C 13  14.030 0.300 . 1 . . . A 1100 MET CE   . 18958 1 
      609 . 1 1 47 47 MET N    N 15 121.146 0.300 . 1 . . . A 1100 MET N    . 18958 1 
      610 . 1 1 48 48 GLU H    H  1   8.313 0.020 . 1 . . . A 1101 GLU H    . 18958 1 
      611 . 1 1 48 48 GLU HA   H  1   4.293 0.020 . 1 . . . A 1101 GLU HA   . 18958 1 
      612 . 1 1 48 48 GLU HB2  H  1   2.051 0.020 . 1 . . . A 1101 GLU HB2  . 18958 1 
      613 . 1 1 48 48 GLU HB3  H  1   1.920 0.020 . 1 . . . A 1101 GLU HB3  . 18958 1 
      614 . 1 1 48 48 GLU HG2  H  1   2.261 0.020 . 1 . . . A 1101 GLU HG2  . 18958 1 
      615 . 1 1 48 48 GLU HG3  H  1   2.261 0.020 . 1 . . . A 1101 GLU HG3  . 18958 1 
      616 . 1 1 48 48 GLU CA   C 13  53.620 0.300 . 1 . . . A 1101 GLU CA   . 18958 1 
      617 . 1 1 48 48 GLU CB   C 13  26.975 0.300 . 1 . . . A 1101 GLU CB   . 18958 1 
      618 . 1 1 48 48 GLU CG   C 13  33.071 0.300 . 1 . . . A 1101 GLU CG   . 18958 1 
      619 . 1 1 48 48 GLU N    N 15 121.451 0.300 . 1 . . . A 1101 GLU N    . 18958 1 
      620 . 1 1 49 49 ALA H    H  1   8.256 0.020 . 1 . . . A 1102 ALA H    . 18958 1 
      621 . 1 1 49 49 ALA HA   H  1   4.340 0.020 . 1 . . . A 1102 ALA HA   . 18958 1 
      622 . 1 1 49 49 ALA HB1  H  1   1.377 0.020 . 1 . . . A 1102 ALA HB1  . 18958 1 
      623 . 1 1 49 49 ALA HB2  H  1   1.377 0.020 . 1 . . . A 1102 ALA HB2  . 18958 1 
      624 . 1 1 49 49 ALA HB3  H  1   1.377 0.020 . 1 . . . A 1102 ALA HB3  . 18958 1 
      625 . 1 1 49 49 ALA CA   C 13  49.529 0.300 . 1 . . . A 1102 ALA CA   . 18958 1 
      626 . 1 1 49 49 ALA CB   C 13  16.532 0.300 . 1 . . . A 1102 ALA CB   . 18958 1 
      627 . 1 1 49 49 ALA N    N 15 124.777 0.300 . 1 . . . A 1102 ALA N    . 18958 1 
      628 . 1 1 50 50 GLY H    H  1   7.895 0.020 . 1 . . . A 1103 GLY H    . 18958 1 
      629 . 1 1 50 50 GLY HA2  H  1   3.754 0.020 . 1 . . . A 1103 GLY HA2  . 18958 1 
      630 . 1 1 50 50 GLY HA3  H  1   3.754 0.020 . 1 . . . A 1103 GLY HA3  . 18958 1 
      631 . 1 1 50 50 GLY CA   C 13  43.057 0.300 . 1 . . . A 1103 GLY CA   . 18958 1 
      632 . 1 1 50 50 GLY N    N 15 114.201 0.300 . 1 . . . A 1103 GLY N    . 18958 1 

   stop_

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