data_31232
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 31232
_Entry.Title
;
Dimeric Structure of full-length CrgA, a Cell Division Protein from Mycobacterium tuberculosis, in Lipid Bilayers
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2025-03-03
_Entry.Accession_date 2025-03-03
_Entry.Last_release_date 2025-03-28
_Entry.Original_release_date 2025-03-28
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.14.0
_Entry.NMR_STAR_dict_location .
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype 'SOLID-STATE NMR'
_Entry.Source_data_format .
_Entry.Source_data_format_version .
_Entry.Generated_software_name .
_Entry.Generated_software_version .
_Entry.Generated_software_ID .
_Entry.Generated_software_label .
_Entry.Generated_date .
_Entry.DOI .
_Entry.UUID .
_Entry.Related_coordinate_file_name .
_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.ORCID
_Entry_author.Entry_ID
1 Y. Shin Y. . . . 31232
2 R. Prasad R. . . . 31232
3 N. Das N. . . . 31232
4 J. Taylor J. A. . . 31232
5 H. Qin H. . . . 31232
6 W. Hu W. . . . 31232
7 Y. 'Hu, Y.-Y.' . . . . 31232
8 R. Fu R. . . . 31232
9 R. Zhang R. . . . 31232
10 H. 'Zhou, H.-X.' . . . . 31232
11 T. Cross T. A. . . 31232
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'Cell division proteins' . 31232
'MEMBRANE PROTEIN' . 31232
'Transmembrane proteins' . 31232
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 31232
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'15N chemical shifts' 69 31232
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 . . 2025-04-07 . original BMRB . 31232
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 9NM2 'BMRB Entry Tracking System' 31232
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 31232
_Citation.ID 1
_Citation.Name .
_Citation.Class 'reference citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID 25548160
_Citation.DOI 10.1073/pnas.1415908112
_Citation.Full_citation .
_Citation.Title
;
Structure of CrgA, a cell division structural and regulatory protein from Mycobacterium tuberculosis, in lipid bilayers.
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.'
_Citation.Journal_name_full .
_Citation.Journal_volume 112
_Citation.Journal_issue .
_Citation.Journal_ASTM PNASA6
_Citation.Journal_ISSN 1091-6490
_Citation.Journal_CSD 0040
_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 E119
_Citation.Page_last 26
_Citation.Year 2015
_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.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 N. Das N. . . . 31232 1
2 J. Dai J. . . . 31232 1
3 I. Hung I. . . . 31232 1
4 M. Rajagopalan M. R. . . 31232 1
5 H. Zhou H. X. . . 31232 1
6 T. Cross T. A. . . 31232 1
stop_
save_
save_citation_2
_Citation.Sf_category citations
_Citation.Sf_framecode citation_2
_Citation.Entry_ID 31232
_Citation.ID 2
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID 40106808
_Citation.DOI 10.1021/jacs.4c17168
_Citation.Full_citation .
_Citation.Title
;
Mycobacterium tuberculosis CrgA Forms a Dimeric Structure with Its Transmembrane Domain Sandwiched between Cytoplasmic and Periplasmic beta-Sheets, Enabling Multiple Interactions with Other Divisome Proteins.
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev J.Am.Chem.Soc.
_Citation.Journal_name_full .
_Citation.Journal_volume .
_Citation.Journal_issue .
_Citation.Journal_ASTM JACSAT
_Citation.Journal_ISSN 1520-5126
_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 .
_Citation.Page_last .
_Citation.Year 2025
_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.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 Y. Shin Y. . . . 31232 2
2 R. Prasad R. . . . 31232 2
3 N. Das N. . . . 31232 2
4 J. Taylor J. A. . . 31232 2
5 H. Qin H. . . . 31232 2
6 W. Hu W. . . . 31232 2
7 Y. Hu Y. Y. . . 31232 2
8 R. Fu R. . . . 31232 2
9 R. Zhang R. . . . 31232 2
10 H. Zhou H. X. . . 31232 2
11 T. Cross T. A. . . 31232 2
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 31232
_Assembly.ID 1
_Assembly.Name 'Cell division protein CrgA'
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_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 unit_1 1 $entity_1 A A yes . . . . . . 31232 1
2 unit_2 1 $entity_1 B B yes . . . . . . 31232 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 31232
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name entity_1
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID A,B
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
MMPKSKVRKKNDFTVSAVSR
TPMKVKVGPSSVWFVSLFIG
LMLIGLIWLMVFQLAAIGSQ
APTALNWMAQLGPWNYAIAF
AFMITGLLLTMRWHLEHHHH
HH
;
_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 no
_Entity.Nstd_chirality .
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 102
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method man
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 11641.963
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
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 0 MET . 31232 1
2 1 MET . 31232 1
3 2 PRO . 31232 1
4 3 LYS . 31232 1
5 4 SER . 31232 1
6 5 LYS . 31232 1
7 6 VAL . 31232 1
8 7 ARG . 31232 1
9 8 LYS . 31232 1
10 9 LYS . 31232 1
11 10 ASN . 31232 1
12 11 ASP . 31232 1
13 12 PHE . 31232 1
14 13 THR . 31232 1
15 14 VAL . 31232 1
16 15 SER . 31232 1
17 16 ALA . 31232 1
18 17 VAL . 31232 1
19 18 SER . 31232 1
20 19 ARG . 31232 1
21 20 THR . 31232 1
22 21 PRO . 31232 1
23 22 MET . 31232 1
24 23 LYS . 31232 1
25 24 VAL . 31232 1
26 25 LYS . 31232 1
27 26 VAL . 31232 1
28 27 GLY . 31232 1
29 28 PRO . 31232 1
30 29 SER . 31232 1
31 30 SER . 31232 1
32 31 VAL . 31232 1
33 32 TRP . 31232 1
34 33 PHE . 31232 1
35 34 VAL . 31232 1
36 35 SER . 31232 1
37 36 LEU . 31232 1
38 37 PHE . 31232 1
39 38 ILE . 31232 1
40 39 GLY . 31232 1
41 40 LEU . 31232 1
42 41 MET . 31232 1
43 42 LEU . 31232 1
44 43 ILE . 31232 1
45 44 GLY . 31232 1
46 45 LEU . 31232 1
47 46 ILE . 31232 1
48 47 TRP . 31232 1
49 48 LEU . 31232 1
50 49 MET . 31232 1
51 50 VAL . 31232 1
52 51 PHE . 31232 1
53 52 GLN . 31232 1
54 53 LEU . 31232 1
55 54 ALA . 31232 1
56 55 ALA . 31232 1
57 56 ILE . 31232 1
58 57 GLY . 31232 1
59 58 SER . 31232 1
60 59 GLN . 31232 1
61 60 ALA . 31232 1
62 61 PRO . 31232 1
63 62 THR . 31232 1
64 63 ALA . 31232 1
65 64 LEU . 31232 1
66 65 ASN . 31232 1
67 66 TRP . 31232 1
68 67 MET . 31232 1
69 68 ALA . 31232 1
70 69 GLN . 31232 1
71 70 LEU . 31232 1
72 71 GLY . 31232 1
73 72 PRO . 31232 1
74 73 TRP . 31232 1
75 74 ASN . 31232 1
76 75 TYR . 31232 1
77 76 ALA . 31232 1
78 77 ILE . 31232 1
79 78 ALA . 31232 1
80 79 PHE . 31232 1
81 80 ALA . 31232 1
82 81 PHE . 31232 1
83 82 MET . 31232 1
84 83 ILE . 31232 1
85 84 THR . 31232 1
86 85 GLY . 31232 1
87 86 LEU . 31232 1
88 87 LEU . 31232 1
89 88 LEU . 31232 1
90 89 THR . 31232 1
91 90 MET . 31232 1
92 91 ARG . 31232 1
93 92 TRP . 31232 1
94 93 HIS . 31232 1
95 94 LEU . 31232 1
96 95 GLU . 31232 1
97 96 HIS . 31232 1
98 97 HIS . 31232 1
99 98 HIS . 31232 1
100 99 HIS . 31232 1
101 100 HIS . 31232 1
102 101 HIS . 31232 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
. MET 1 1 31232 1
. MET 2 2 31232 1
. PRO 3 3 31232 1
. LYS 4 4 31232 1
. SER 5 5 31232 1
. LYS 6 6 31232 1
. VAL 7 7 31232 1
. ARG 8 8 31232 1
. LYS 9 9 31232 1
. LYS 10 10 31232 1
. ASN 11 11 31232 1
. ASP 12 12 31232 1
. PHE 13 13 31232 1
. THR 14 14 31232 1
. VAL 15 15 31232 1
. SER 16 16 31232 1
. ALA 17 17 31232 1
. VAL 18 18 31232 1
. SER 19 19 31232 1
. ARG 20 20 31232 1
. THR 21 21 31232 1
. PRO 22 22 31232 1
. MET 23 23 31232 1
. LYS 24 24 31232 1
. VAL 25 25 31232 1
. LYS 26 26 31232 1
. VAL 27 27 31232 1
. GLY 28 28 31232 1
. PRO 29 29 31232 1
. SER 30 30 31232 1
. SER 31 31 31232 1
. VAL 32 32 31232 1
. TRP 33 33 31232 1
. PHE 34 34 31232 1
. VAL 35 35 31232 1
. SER 36 36 31232 1
. LEU 37 37 31232 1
. PHE 38 38 31232 1
. ILE 39 39 31232 1
. GLY 40 40 31232 1
. LEU 41 41 31232 1
. MET 42 42 31232 1
. LEU 43 43 31232 1
. ILE 44 44 31232 1
. GLY 45 45 31232 1
. LEU 46 46 31232 1
. ILE 47 47 31232 1
. TRP 48 48 31232 1
. LEU 49 49 31232 1
. MET 50 50 31232 1
. VAL 51 51 31232 1
. PHE 52 52 31232 1
. GLN 53 53 31232 1
. LEU 54 54 31232 1
. ALA 55 55 31232 1
. ALA 56 56 31232 1
. ILE 57 57 31232 1
. GLY 58 58 31232 1
. SER 59 59 31232 1
. GLN 60 60 31232 1
. ALA 61 61 31232 1
. PRO 62 62 31232 1
. THR 63 63 31232 1
. ALA 64 64 31232 1
. LEU 65 65 31232 1
. ASN 66 66 31232 1
. TRP 67 67 31232 1
. MET 68 68 31232 1
. ALA 69 69 31232 1
. GLN 70 70 31232 1
. LEU 71 71 31232 1
. GLY 72 72 31232 1
. PRO 73 73 31232 1
. TRP 74 74 31232 1
. ASN 75 75 31232 1
. TYR 76 76 31232 1
. ALA 77 77 31232 1
. ILE 78 78 31232 1
. ALA 79 79 31232 1
. PHE 80 80 31232 1
. ALA 81 81 31232 1
. PHE 82 82 31232 1
. MET 83 83 31232 1
. ILE 84 84 31232 1
. THR 85 85 31232 1
. GLY 86 86 31232 1
. LEU 87 87 31232 1
. LEU 88 88 31232 1
. LEU 89 89 31232 1
. THR 90 90 31232 1
. MET 91 91 31232 1
. ARG 92 92 31232 1
. TRP 93 93 31232 1
. HIS 94 94 31232 1
. LEU 95 95 31232 1
. GLU 96 96 31232 1
. HIS 97 97 31232 1
. HIS 98 98 31232 1
. HIS 99 99 31232 1
. HIS 100 100 31232 1
. HIS 101 101 31232 1
. HIS 102 102 31232 1
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Entity_natural_src_list.Sf_category natural_source
_Entity_natural_src_list.Sf_framecode natural_source
_Entity_natural_src_list.Entry_ID 31232
_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.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.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Details
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $entity_1 . 83332 organism . 'Mycobacterium tuberculosis H37Rv' 'Mycobacterium tuberculosis H37Rv' . . Bacteria . Mycobacterium tuberculosis 'ATCC 25618 / H37Rv' . . . . . . . . . . 'crgA, Rv0011c, MTCY10H4.11c' . 31232 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 31232
_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_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.Details
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 31232 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 31232
_Sample.ID 1
_Sample.Name .
_Sample.Type 'oriented membrane film'
_Sample.Sub_type .
_Sample.Details
;
200 mg/L [U-15N]-Ala CrgA-Ala, 200 mg/L [U-15N]-Val CrgA-Val, 200 mg/L [U-15N]-Leu, [U-15N]-Thr CrgA-Leu,Thr, 200 mg/L [U-15N]-Met CrgA-Met, 200 mg/L [U-15N]-Phe CrgA-Phe, 200 mg/L [U-15N]-Trp CrgA-Trp, 200 mg/L [U-15N]-Gly CrgA-Gly, 200 mg/L [U-15N]-Ile CrgA-Ile, 200 mg/L [U-15N]-Tyr CrgA-Tyr, Aqueous solution
;
_Sample.Aggregate_sample_number .
_Sample.Solvent_system 'Aqueous solution'
_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 CrgA-Ala [U-15N]-Ala . . 1 $entity_1 . . 200 . . mg/L . . . . 31232 1
2 CrgA-Val [U-15N]-Val . . 1 $entity_1 . . 200 . . mg/L . . . . 31232 1
3 CrgA-Leu,Thr '[U-15N]-Leu, [U-15N]-Thr' . . 1 $entity_1 . . 200 . . mg/L . . . . 31232 1
4 CrgA-Met [U-15N]-Met . . 1 $entity_1 . . 200 . . mg/L . . . . 31232 1
5 CrgA-Phe [U-15N]-Phe . . 1 $entity_1 . . 200 . . mg/L . . . . 31232 1
6 CrgA-Trp [U-15N]-Trp . . 1 $entity_1 . . 200 . . mg/L . . . . 31232 1
7 CrgA-Gly [U-15N]-Gly . . 1 $entity_1 . . 200 . . mg/L . . . . 31232 1
8 CrgA-Ile [U-15N]-Ile . . 1 $entity_1 . . 200 . . mg/L . . . . 31232 1
9 CrgA-Tyr [U-15N]-Tyr . . 1 $entity_1 . . 200 . . mg/L . . . . 31232 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 31232
_Sample.ID 2
_Sample.Name .
_Sample.Type 'oriented membrane film'
_Sample.Sub_type .
_Sample.Details '1 g/L [U-15N]-NH4Cl CrgA-Arg, 1 g/L [U-15N]-NH4Cl CrgA-Asn,Lys,Ser, Aqueous solution'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system 'Aqueous solution'
_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 CrgA-Arg [U-15N]-NH4Cl . . 1 $entity_1 . . 1 . . g/L . . . . 31232 2
2 CrgA-Asn,Lys,Ser [U-15N]-NH4Cl . . 1 $entity_1 . . 1 . . g/L . . . . 31232 2
stop_
save_
save_sample_3
_Sample.Sf_category sample
_Sample.Sf_framecode sample_3
_Sample.Entry_ID 31232
_Sample.ID 3
_Sample.Name .
_Sample.Type liposome
_Sample.Sub_type .
_Sample.Details
;
200 mg/L [U-13C]-Met,[U-13C]-Ala CrgA-Met,Ala, 200 mg/L [U-13C]-Leu,[U-13C]-Tyr CrgA-Leu,Tyr, 200 mg/L [U-13C]-Phe CrgA-Phe, 200 mg/L [U-13C]-Met CrgA-Met, 200 mg/L [U-13C]-Val CrgA-Val, 200 mg/L [U-13C]-Lys CrgA-Lys, Aqueous solution
;
_Sample.Aggregate_sample_number .
_Sample.Solvent_system 'Aqueous solution'
_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 CrgA-Val [U-13C]-Val . . 1 $entity_1 . . 200 . . mg/L . . . . 31232 3
2 CrgA-Met [U-13C]-Met . . 1 $entity_1 . . 200 . . mg/L . . . . 31232 3
3 CrgA-Phe [U-13C]-Phe . . 1 $entity_1 . . 200 . . mg/L . . . . 31232 3
4 CrgA-Met,Ala [U-13C]-Met,[U-13C]-Ala . . 1 $entity_1 . . 200 . . mg/L . . . . 31232 3
5 CrgA-Leu,Tyr [U-13C]-Leu,[U-13C]-Tyr . . 1 $entity_1 . . 200 . . mg/L . . . . 31232 3
6 CrgA-Lys [U-13C]-Lys . . 1 $entity_1 . . 200 . . mg/L . . . . 31232 3
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 31232
_Sample_condition_list.ID 1
_Sample_condition_list.Name .
_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' 5 . mM 31232 1
pH 8.0 . pH 31232 1
pressure 1 . atm 31232 1
temperature 289 . K 31232 1
stop_
save_
save_sample_conditions_2
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_2
_Sample_condition_list.Entry_ID 31232
_Sample_condition_list.ID 2
_Sample_condition_list.Name .
_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' 5 . mM 31232 2
pH 8.0 . pH 31232 2
pressure 1 . atm 31232 2
temperature 265 . K 31232 2
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 31232
_Software.ID 1
_Software.Type .
_Software.Name NAMD
_Software.Version 2.13
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Phillips, Braun, Wang, Gumbart, Tajkhorshid, Villa, Chipot, Skeel, Kale and Schulten' . . 31232 1
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
refinement . 31232 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 31232
_Software.ID 2
_Software.Type .
_Software.Name 'X-PLOR NIH'
_Software.Version 3.4
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Schwieters, Kuszewski, Tjandra and Clore' . . 31232 2
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'structure calculation' . 31232 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID 31232
_Software.ID 3
_Software.Type .
_Software.Name TopSpin
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' . . 31232 3
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' . 31232 3
'data analysis' . 31232 3
'peak picking' . 31232 3
processing . 31232 3
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_1
_NMR_spectrometer.Entry_ID 31232
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name .
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model AVANCE
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_NMR_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_2
_NMR_spectrometer.Entry_ID 31232
_NMR_spectrometer.ID 2
_NMR_spectrometer.Name .
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model AVANCE
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 31232
_NMR_spectrometer_list.ID 1
_NMR_spectrometer_list.Name .
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 NMR_spectrometer_1 Bruker AVANCE . 600 . . . 31232 1
2 NMR_spectrometer_2 Bruker AVANCE . 600 . . . 31232 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 31232
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NUS_flag
_Experiment.Interleaved_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.Details
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-15N PISEMA' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31232 1
2 '2D 1H-15N PISEMA' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31232 1
3 '2D 13C-13C DARR' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31232 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_1
_Chem_shift_reference.Entry_ID 31232
_Chem_shift_reference.ID 1
_Chem_shift_reference.Name .
_Chem_shift_reference.Details '5%, pH 3.1'
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.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
N 15 '[15N] ammonium sulfate' nitrogen . . . . ppm 26.8 external direct 1 . . . . . 31232 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_chemical_shifts_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID 31232
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name .
_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 $chem_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 PISEMA' . . . 31232 1
2 '2D 1H-15N PISEMA' . . . 31232 1
3 '2D 13C-13C DARR' . . . 31232 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID
_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 18 18 VAL N N 15 175 2 . 1 . . . . A 17 VAL N . 31232 1
2 . 1 . 1 19 19 SER N N 15 77 2 . 1 . . . . A 18 SER N . 31232 1
3 . 1 . 1 20 20 ARG N N 15 73 2 . 1 . . . . A 19 ARG N . 31232 1
4 . 1 . 1 21 21 THR N N 15 74 2 . 1 . . . . A 20 THR N . 31232 1
5 . 1 . 1 23 23 MET N N 15 89 2 . 1 . . . . A 22 MET N . 31232 1
6 . 1 . 1 24 24 LYS N N 15 77 2 . 1 . . . . A 23 LYS N . 31232 1
7 . 1 . 1 25 25 VAL N N 15 72 2 . 1 . . . . A 24 VAL N . 31232 1
8 . 1 . 1 26 26 LYS N N 15 77 2 . 1 . . . . A 25 LYS N . 31232 1
9 . 1 . 1 27 27 VAL N N 15 74 2 . 1 . . . . A 26 VAL N . 31232 1
10 . 1 . 1 28 28 GLY N N 15 78 2 . 1 . . . . A 27 GLY N . 31232 1
11 . 1 . 1 30 30 SER N N 15 179 2 . 1 . . . . A 29 SER N . 31232 1
12 . 1 . 1 31 31 SER N N 15 225 2 . 1 . . . . A 30 SER N . 31232 1
13 . 1 . 1 32 32 VAL N N 15 221 2 . 1 . . . . A 31 VAL N . 31232 1
14 . 1 . 1 33 33 TRP N N 15 213 2 . 1 . . . . A 32 TRP N . 31232 1
15 . 1 . 1 34 34 PHE N N 15 204 2 . 1 . . . . A 33 PHE N . 31232 1
16 . 1 . 1 35 35 VAL N N 15 211 2 . 1 . . . . A 34 VAL N . 31232 1
17 . 1 . 1 36 36 SER N N 15 228 2 . 1 . . . . A 35 SER N . 31232 1
18 . 1 . 1 37 37 LEU N N 15 207 2 . 1 . . . . A 36 LEU N . 31232 1
19 . 1 . 1 38 38 PHE N N 15 209 2 . 1 . . . . A 37 PHE N . 31232 1
20 . 1 . 1 39 39 ILE N N 15 222 2 . 1 . . . . A 38 ILE N . 31232 1
21 . 1 . 1 40 40 GLY N N 15 220 2 . 1 . . . . A 39 GLY N . 31232 1
22 . 1 . 1 41 41 LEU N N 15 198 2 . 1 . . . . A 40 LEU N . 31232 1
23 . 1 . 1 42 42 MET N N 15 203 2 . 1 . . . . A 41 MET N . 31232 1
24 . 1 . 1 43 43 LEU N N 15 226 2 . 1 . . . . A 42 LEU N . 31232 1
25 . 1 . 1 44 44 ILE N N 15 209 2 . 1 . . . . A 43 ILE N . 31232 1
26 . 1 . 1 45 45 GLY N N 15 193 2 . 1 . . . . A 44 GLY N . 31232 1
27 . 1 . 1 46 46 LEU N N 15 225 2 . 1 . . . . A 45 LEU N . 31232 1
28 . 1 . 1 47 47 ILE N N 15 227 2 . 1 . . . . A 46 ILE N . 31232 1
29 . 1 . 1 48 48 TRP N N 15 188 2 . 1 . . . . A 47 TRP N . 31232 1
30 . 1 . 1 49 49 LEU N N 15 216 2 . 1 . . . . A 48 LEU N . 31232 1
31 . 1 . 1 50 50 MET N N 15 222 2 . 1 . . . . A 49 MET N . 31232 1
32 . 1 . 1 51 51 VAL N N 15 171 2 . 1 . . . . A 50 VAL N . 31232 1
33 . 1 . 1 52 52 PHE N N 15 225 2 . 1 . . . . A 51 PHE N . 31232 1
34 . 1 . 1 54 54 LEU N N 15 175 2 . 1 . . . . A 53 LEU N . 31232 1
35 . 1 . 1 55 55 ALA N N 15 173 2 . 1 . . . . A 54 ALA N . 31232 1
36 . 1 . 1 56 56 ALA N N 15 166 2 . 1 . . . . A 55 ALA N . 31232 1
37 . 1 . 1 57 57 ILE N N 15 78 2 . 1 . . . . A 56 ILE N . 31232 1
38 . 1 . 1 58 58 GLY N N 15 74 2 . 1 . . . . A 57 GLY N . 31232 1
39 . 1 . 1 59 59 SER N N 15 77 2 . 1 . . . . A 58 SER N . 31232 1
40 . 1 . 1 61 61 ALA N N 15 134 2 . 1 . . . . A 60 ALA N . 31232 1
41 . 1 . 1 63 63 THR N N 15 62 2 . 1 . . . . A 62 THR N . 31232 1
42 . 1 . 1 64 64 ALA N N 15 78 2 . 1 . . . . A 63 ALA N . 31232 1
43 . 1 . 1 65 65 LEU N N 15 74 2 . 1 . . . . A 64 LEU N . 31232 1
44 . 1 . 1 66 66 ASN N N 15 77 2 . 1 . . . . A 65 ASN N . 31232 1
45 . 1 . 1 67 67 TRP N N 15 85 2 . 1 . . . . A 66 TRP N . 31232 1
46 . 1 . 1 68 68 MET N N 15 105 2 . 1 . . . . A 67 MET N . 31232 1
47 . 1 . 1 69 69 ALA N N 15 125 2 . 1 . . . . A 68 ALA N . 31232 1
48 . 1 . 1 71 71 LEU N N 15 97 2 . 1 . . . . A 70 LEU N . 31232 1
49 . 1 . 1 72 72 GLY N N 15 120 2 . 1 . . . . A 71 GLY N . 31232 1
50 . 1 . 1 74 74 TRP N N 15 225 2 . 1 . . . . A 73 TRP N . 31232 1
51 . 1 . 1 75 75 ASN N N 15 209 2 . 1 . . . . A 74 ASN N . 31232 1
52 . 1 . 1 76 76 TYR N N 15 190 2 . 1 . . . . A 75 TYR N . 31232 1
53 . 1 . 1 77 77 ALA N N 15 221 2 . 1 . . . . A 76 ALA N . 31232 1
54 . 1 . 1 78 78 ILE N N 15 220 2 . 1 . . . . A 77 ILE N . 31232 1
55 . 1 . 1 79 79 ALA N N 15 201 2 . 1 . . . . A 78 ALA N . 31232 1
56 . 1 . 1 80 80 PHE N N 15 219 2 . 1 . . . . A 79 PHE N . 31232 1
57 . 1 . 1 81 81 ALA N N 15 229 2 . 1 . . . . A 80 ALA N . 31232 1
58 . 1 . 1 82 82 PHE N N 15 209 2 . 1 . . . . A 81 PHE N . 31232 1
59 . 1 . 1 83 83 MET N N 15 194 2 . 1 . . . . A 82 MET N . 31232 1
60 . 1 . 1 84 84 ILE N N 15 219 2 . 1 . . . . A 83 ILE N . 31232 1
61 . 1 . 1 85 85 THR N N 15 227 2 . 1 . . . . A 84 THR N . 31232 1
62 . 1 . 1 86 86 GLY N N 15 201 2 . 1 . . . . A 85 GLY N . 31232 1
63 . 1 . 1 87 87 LEU N N 15 204 2 . 1 . . . . A 86 LEU N . 31232 1
64 . 1 . 1 88 88 LEU N N 15 230 2 . 1 . . . . A 87 LEU N . 31232 1
65 . 1 . 1 89 89 LEU N N 15 219 2 . 1 . . . . A 88 LEU N . 31232 1
66 . 1 . 1 90 90 THR N N 15 216 2 . 1 . . . . A 89 THR N . 31232 1
67 . 1 . 1 91 91 MET N N 15 207 2 . 1 . . . . A 90 MET N . 31232 1
68 . 1 . 1 92 92 ARG N N 15 177 2 . 1 . . . . A 91 ARG N . 31232 1
69 . 1 . 1 93 93 TRP N N 15 213 2 . 1 . . . . A 92 TRP N . 31232 1
stop_
save_