data_4208
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 4208
_Entry.Title
;
The Y64A Mutant of Cytochrome c553 from Desulfovibrio vulgaris Hildenborough
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 1998-03-25
_Entry.Accession_date 1998-03-25
_Entry.Last_release_date 2007-07-13
_Entry.Original_release_date 2007-07-13
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 2.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.Entry_ID
1 C. SEBBAN-KREUZER . . . 4208
2 M. BLACKLEDGE . J. . 4208
3 A. DOLLA . . . 4208
4 D. MARION . . . 4208
5 F. GUERLESQUIN . . . 4208
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 4208
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 473 4208
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 . . 2007-07-13 1998-03-25 original author . 4208
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 4208
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code 95147286
_Citation.DOI .
_Citation.PubMed_ID 7844834
_Citation.Full_citation .
_Citation.Title
;
Structure and Dynamics of Ferrocytochrome c553 from Desulfovibrio vulgaris
Studied by Spectroscopy and Restrained Molecular Dynamics NMR
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Mol. Biol.'
_Citation.Journal_name_full 'Journal of Molecular Biology'
_Citation.Journal_volume 245
_Citation.Journal_issue 5
_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 661
_Citation.Page_last 681
_Citation.Year 1995
_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 M. Blackledge . J. . 4208 1
2 S. Medvedeva . . . 4208 1
3 M. Poncin . . . 4208 1
4 F. Guerlesquin . . . 4208 1
5 M. Bruschi . . . 4208 1
6 D. Marion . . . 4208 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
cytochrome_c 4208 1
'electron transfer pathway' 4208 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_CytC(Y64A)
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_CytC(Y64A)
_Assembly.Entry_ID 4208
_Assembly.ID 1
_Assembly.Name CytC(Y64A)
_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 'all other bound'
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Assembly_type.Type
_Assembly_type.Entry_ID
_Assembly_type.Assembly_ID
monomer 4208 1
stop_
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 CytC(Y64A) 1 $CytC(Y64A) . . . native . . . . . 4208 1
2 heme 2 $HEM . . . native . . . . . 4208 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
CytC(Y64A) abbreviation 4208 1
CytC(Y64A) system 4208 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_CytC(Y64A)
_Entity.Sf_category entity
_Entity.Sf_framecode CytC(Y64A)
_Entity.Entry_ID 4208
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name CytC(Y64A)
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
ADGAALYKSCIGCHGADGSK
AAMGSAKPVKGQGAEELYKK
MKGYADGSYGGERKAMMTNA
VKKASDEELKALADYMSKL
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage .
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 79
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'all other bound'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_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 2015-11-24
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 1DVH . "Structure And Dynamics Of Ferrocytochrome C553 From Desulfovibrio Vulgaris Studied By Nmr Spectroscopy And Restrained Molecular" . . . . . 100.00 79 98.73 98.73 1.05e-44 . . . . 4208 1
2 no PDB 1DWL . "The Ferredoxin-Cytochrome Complex Using Heteronuclear Nmr And Docking Simulation" . . . . . 100.00 79 98.73 98.73 1.05e-44 . . . . 4208 1
3 no PDB 1E08 . "Structural Model Of The [fe]-HydrogenaseCYTOCHROME C553 Complex Combining Nmr And Soft-Docking" . . . . . 98.73 78 98.72 98.72 2.99e-44 . . . . 4208 1
4 no PDB 2DVH . "The Y64a Mutant Of Cytochrome C553 From Desulfovibrio Vulgaris Hildenborough, Nmr, 39 Structures" . . . . . 100.00 79 100.00 100.00 1.09e-45 . . . . 4208 1
5 no GB AAA16453 . "cytochrome c553 [Desulfovibrio vulgaris]" . . . . . 100.00 103 98.73 98.73 5.57e-45 . . . . 4208 1
6 no GB AAA23356 . "cytochrome c-553 precursor [Desulfovibrio vulgaris]" . . . . . 100.00 103 98.73 98.73 5.57e-45 . . . . 4208 1
7 no GB AAS96294 . "cytochrome c-553 [Desulfovibrio vulgaris str. Hildenborough]" . . . . . 100.00 103 98.73 98.73 5.57e-45 . . . . 4208 1
8 no GB ABM28361 . "cytochrome c, class I [Desulfovibrio vulgaris DP4]" . . . . . 100.00 103 98.73 98.73 5.57e-45 . . . . 4208 1
9 no GB ADP86641 . "cytochrome c class I [Desulfovibrio vulgaris RCH1]" . . . . . 100.00 103 98.73 98.73 5.57e-45 . . . . 4208 1
10 no REF WP_010939104 . "cytochrome c-553 [Desulfovibrio vulgaris]" . . . . . 100.00 103 98.73 98.73 5.57e-45 . . . . 4208 1
11 no REF YP_011035 . "cytochrome c-553 [Desulfovibrio vulgaris str. Hildenborough]" . . . . . 100.00 103 98.73 98.73 5.57e-45 . . . . 4208 1
12 no SP P04032 . "RecName: Full=Cytochrome c-553; AltName: Full=Cytochrome c553; AltName: Full=Low-potential cytochrome c; Flags: Precursor" . . . . . 100.00 103 98.73 98.73 5.57e-45 . . . . 4208 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
'cyt c553' abbreviation 4208 1
CytC(Y64A) common 4208 1
M8L variant 4208 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 . ALA . 4208 1
2 . ASP . 4208 1
3 . GLY . 4208 1
4 . ALA . 4208 1
5 . ALA . 4208 1
6 . LEU . 4208 1
7 . TYR . 4208 1
8 . LYS . 4208 1
9 . SER . 4208 1
10 . CYS . 4208 1
11 . ILE . 4208 1
12 . GLY . 4208 1
13 . CYS . 4208 1
14 . HIS . 4208 1
15 . GLY . 4208 1
16 . ALA . 4208 1
17 . ASP . 4208 1
18 . GLY . 4208 1
19 . SER . 4208 1
20 . LYS . 4208 1
21 . ALA . 4208 1
22 . ALA . 4208 1
23 . MET . 4208 1
24 . GLY . 4208 1
25 . SER . 4208 1
26 . ALA . 4208 1
27 . LYS . 4208 1
28 . PRO . 4208 1
29 . VAL . 4208 1
30 . LYS . 4208 1
31 . GLY . 4208 1
32 . GLN . 4208 1
33 . GLY . 4208 1
34 . ALA . 4208 1
35 . GLU . 4208 1
36 . GLU . 4208 1
37 . LEU . 4208 1
38 . TYR . 4208 1
39 . LYS . 4208 1
40 . LYS . 4208 1
41 . MET . 4208 1
42 . LYS . 4208 1
43 . GLY . 4208 1
44 . TYR . 4208 1
45 . ALA . 4208 1
46 . ASP . 4208 1
47 . GLY . 4208 1
48 . SER . 4208 1
49 . TYR . 4208 1
50 . GLY . 4208 1
51 . GLY . 4208 1
52 . GLU . 4208 1
53 . ARG . 4208 1
54 . LYS . 4208 1
55 . ALA . 4208 1
56 . MET . 4208 1
57 . MET . 4208 1
58 . THR . 4208 1
59 . ASN . 4208 1
60 . ALA . 4208 1
61 . VAL . 4208 1
62 . LYS . 4208 1
63 . LYS . 4208 1
64 . ALA . 4208 1
65 . SER . 4208 1
66 . ASP . 4208 1
67 . GLU . 4208 1
68 . GLU . 4208 1
69 . LEU . 4208 1
70 . LYS . 4208 1
71 . ALA . 4208 1
72 . LEU . 4208 1
73 . ALA . 4208 1
74 . ASP . 4208 1
75 . TYR . 4208 1
76 . MET . 4208 1
77 . SER . 4208 1
78 . LYS . 4208 1
79 . LEU . 4208 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
. ALA 1 1 4208 1
. ASP 2 2 4208 1
. GLY 3 3 4208 1
. ALA 4 4 4208 1
. ALA 5 5 4208 1
. LEU 6 6 4208 1
. TYR 7 7 4208 1
. LYS 8 8 4208 1
. SER 9 9 4208 1
. CYS 10 10 4208 1
. ILE 11 11 4208 1
. GLY 12 12 4208 1
. CYS 13 13 4208 1
. HIS 14 14 4208 1
. GLY 15 15 4208 1
. ALA 16 16 4208 1
. ASP 17 17 4208 1
. GLY 18 18 4208 1
. SER 19 19 4208 1
. LYS 20 20 4208 1
. ALA 21 21 4208 1
. ALA 22 22 4208 1
. MET 23 23 4208 1
. GLY 24 24 4208 1
. SER 25 25 4208 1
. ALA 26 26 4208 1
. LYS 27 27 4208 1
. PRO 28 28 4208 1
. VAL 29 29 4208 1
. LYS 30 30 4208 1
. GLY 31 31 4208 1
. GLN 32 32 4208 1
. GLY 33 33 4208 1
. ALA 34 34 4208 1
. GLU 35 35 4208 1
. GLU 36 36 4208 1
. LEU 37 37 4208 1
. TYR 38 38 4208 1
. LYS 39 39 4208 1
. LYS 40 40 4208 1
. MET 41 41 4208 1
. LYS 42 42 4208 1
. GLY 43 43 4208 1
. TYR 44 44 4208 1
. ALA 45 45 4208 1
. ASP 46 46 4208 1
. GLY 47 47 4208 1
. SER 48 48 4208 1
. TYR 49 49 4208 1
. GLY 50 50 4208 1
. GLY 51 51 4208 1
. GLU 52 52 4208 1
. ARG 53 53 4208 1
. LYS 54 54 4208 1
. ALA 55 55 4208 1
. MET 56 56 4208 1
. MET 57 57 4208 1
. THR 58 58 4208 1
. ASN 59 59 4208 1
. ALA 60 60 4208 1
. VAL 61 61 4208 1
. LYS 62 62 4208 1
. LYS 63 63 4208 1
. ALA 64 64 4208 1
. SER 65 65 4208 1
. ASP 66 66 4208 1
. GLU 67 67 4208 1
. GLU 68 68 4208 1
. LEU 69 69 4208 1
. LYS 70 70 4208 1
. ALA 71 71 4208 1
. LEU 72 72 4208 1
. ALA 73 73 4208 1
. ASP 74 74 4208 1
. TYR 75 75 4208 1
. MET 76 76 4208 1
. SER 77 77 4208 1
. LYS 78 78 4208 1
. LEU 79 79 4208 1
stop_
save_
save_HEM
_Entity.Sf_category entity
_Entity.Sf_framecode HEM
_Entity.Entry_ID 4208
_Entity.ID 2
_Entity.BMRB_code .
_Entity.Name HEM
_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 no
_Entity.Nstd_monomer .
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID HEM
_Entity.Nonpolymer_comp_label $chem_comp_HEM
_Entity.Number_of_monomers .
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state .
_Entity.Src_method .
_Entity.Parent_entity_ID 2
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_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 . HEM . 4208 2
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Entity_natural_src_list.Sf_category natural_source
_Entity_natural_src_list.Sf_framecode natural_source
_Entity_natural_src_list.Entry_ID 4208
_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 $CytC(Y64A) . 876 organism . 'Desulfovibrio desulfuricans' 'Desulfovibrio desulfuricans' . . Bacteria . Desulfovibrio desulfuricans . . . . . . . . . . . . periplasm . pJRD215 . M13cyf . . . . 4208 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 4208
_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 $CytC(Y64A) . 'recombinant technology' 'Desulfovibrio desulfuricans' 'Desulfovibrio desulfuricans' . . Desulfovibrio desulfuricans G200 . . . . . . . . . . . . . . . . . . . . . . 4208 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_HEM
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_HEM
_Chem_comp.Entry_ID 4208
_Chem_comp.ID HEM
_Chem_comp.Provenance .
_Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code HEM
_Chem_comp.Ambiguous_flag yes
_Chem_comp.Initial_date 1999-07-08
_Chem_comp.Modified_date 2009-08-11
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces MHM
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code HEM
_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 HEME
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C34 H32 Fe N4 O4'
_Chem_comp.Formula_weight 616.487
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag .
_Chem_comp.Model_coordinates_db_code 3IA3
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Mon Jun 20 14:47:45 2011
;
_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
Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 4208 HEM
Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES 'OpenEye OEToolkits' 1.7.0 4208 HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES CACTVS 3.352 4208 HEM
Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES_CANONICAL CACTVS 3.352 4208 HEM
FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 4208 HEM
InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- InChI InChI 1.02 4208 HEM
O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C SMILES ACDLabs 11.02 4208 HEM
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
'3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid' 'SYSTEMATIC NAME' ACDLabs 11.02 4208 HEM
'3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 4208 HEM
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
CHA . CHA . . C . . N 0 . . . . yes no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 4208 HEM
CHB . CHB . . C . . N 0 . . . . yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 4208 HEM
CHC . CHC . . C . . N 0 . . . . yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 4208 HEM
CHD . CHD . . C . . N 0 . . . . yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 4208 HEM
C1A . C1A . . C . . N 0 . . . . yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 4208 HEM
C2A . C2A . . C . . N 0 . . . . yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 4208 HEM
C3A . C3A . . C . . N 0 . . . . yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 4208 HEM
C4A . C4A . . C . . N 0 . . . . yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 4208 HEM
CMA . CMA . . C . . N 0 . . . . no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 4208 HEM
CAA . CAA . . C . . N 0 . . . . no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 4208 HEM
CBA . CBA . . C . . N 0 . . . . no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 4208 HEM
CGA . CGA . . C . . N 0 . . . . no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 4208 HEM
O1A . O1A . . O . . N 0 . . . . no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 4208 HEM
O2A . O2A . . O . . N 0 . . . . no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 4208 HEM
C1B . C1B . . C . . N 0 . . . . yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 4208 HEM
C2B . C2B . . C . . N 0 . . . . yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 4208 HEM
C3B . C3B . . C . . N 0 . . . . yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 4208 HEM
C4B . C4B . . C . . N 0 . . . . yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 4208 HEM
CMB . CMB . . C . . N 0 . . . . no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 4208 HEM
CAB . CAB . . C . . N 0 . . . . no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 4208 HEM
CBB . CBB . . C . . N 0 . . . . no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 4208 HEM
C1C . C1C . . C . . N 0 . . . . yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 4208 HEM
C2C . C2C . . C . . N 0 . . . . yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 4208 HEM
C3C . C3C . . C . . N 0 . . . . yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 4208 HEM
C4C . C4C . . C . . N 0 . . . . yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 4208 HEM
CMC . CMC . . C . . N 0 . . . . no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 4208 HEM
CAC . CAC . . C . . N 0 . . . . no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 4208 HEM
CBC . CBC . . C . . N 0 . . . . no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 4208 HEM
C1D . C1D . . C . . N 0 . . . . yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 4208 HEM
C2D . C2D . . C . . N 0 . . . . yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 4208 HEM
C3D . C3D . . C . . N 0 . . . . yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 4208 HEM
C4D . C4D . . C . . N 0 . . . . yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 4208 HEM
CMD . CMD . . C . . N 0 . . . . no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 4208 HEM
CAD . CAD . . C . . N 0 . . . . no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 4208 HEM
CBD . CBD . . C . . N 0 . . . . no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 4208 HEM
CGD . CGD . . C . . N 0 . . . . no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 4208 HEM
O1D . O1D . . O . . N 0 . . . . no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 4208 HEM
O2D . O2D . . O . . N 0 . . . . no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 4208 HEM
NA . NA . . N . . N 0 . . . . yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 4208 HEM
NB . NB . . N . . N 0 . . . . yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 4208 HEM
NC . NC . . N . . N 0 . . . . yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 4208 HEM
ND . ND . . N . . N 0 . . . . yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 4208 HEM
FE . FE . . FE . . S 0 . . . . no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 4208 HEM
HHB . HHB . . H . . N 0 . . . . no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 4208 HEM
HHC . HHC . . H . . N 0 . . . . no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 4208 HEM
HHD . HHD . . H . . N 0 . . . . no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 4208 HEM
HMA . HMA . . H . . N 0 . . . . no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 4208 HEM
HMAA . HMAA . . H . . N 0 . . . . no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 4208 HEM
HMAB . HMAB . . H . . N 0 . . . . no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 4208 HEM
HAA . HAA . . H . . N 0 . . . . no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 4208 HEM
HAAA . HAAA . . H . . N 0 . . . . no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 4208 HEM
HBA . HBA . . H . . N 0 . . . . no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 4208 HEM
HBAA . HBAA . . H . . N 0 . . . . no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 4208 HEM
HMB . HMB . . H . . N 0 . . . . no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 4208 HEM
HMBA . HMBA . . H . . N 0 . . . . no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 4208 HEM
HMBB . HMBB . . H . . N 0 . . . . no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 4208 HEM
HAB . HAB . . H . . N 0 . . . . no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 4208 HEM
HBB . HBB . . H . . N 0 . . . . no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 4208 HEM
HBBA . HBBA . . H . . N 0 . . . . no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 4208 HEM
HMC . HMC . . H . . N 0 . . . . no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 4208 HEM
HMCA . HMCA . . H . . N 0 . . . . no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 4208 HEM
HMCB . HMCB . . H . . N 0 . . . . no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 4208 HEM
HAC . HAC . . H . . N 0 . . . . no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 4208 HEM
HBC . HBC . . H . . N 0 . . . . no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 4208 HEM
HBCA . HBCA . . H . . N 0 . . . . no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 4208 HEM
HMD . HMD . . H . . N 0 . . . . no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 4208 HEM
HMDA . HMDA . . H . . N 0 . . . . no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 4208 HEM
HMDB . HMDB . . H . . N 0 . . . . no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 4208 HEM
HAD . HAD . . H . . N 0 . . . . no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 4208 HEM
HADA . HADA . . H . . N 0 . . . . no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 4208 HEM
HBD . HBD . . H . . N 0 . . . . no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 4208 HEM
HBDA . HBDA . . H . . N 0 . . . . no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 4208 HEM
H2A . H2A . . H . . N 0 . . . . no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 4208 HEM
H2D . H2D . . H . . N 0 . . . . no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 4208 HEM
HHA . HHA . . H . . N 0 . . . . no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 4208 HEM
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 CHA C1A yes N 1 . 4208 HEM
2 . DOUB CHA C4D yes N 2 . 4208 HEM
3 . SING CHA HHA no N 3 . 4208 HEM
4 . SING CHB C4A yes N 4 . 4208 HEM
5 . DOUB CHB C1B yes N 5 . 4208 HEM
6 . SING CHB HHB no N 6 . 4208 HEM
7 . SING CHC C4B yes N 7 . 4208 HEM
8 . DOUB CHC C1C yes N 8 . 4208 HEM
9 . SING CHC HHC no N 9 . 4208 HEM
10 . DOUB CHD C4C yes N 10 . 4208 HEM
11 . SING CHD C1D yes N 11 . 4208 HEM
12 . SING CHD HHD no N 12 . 4208 HEM
13 . DOUB C1A C2A yes N 13 . 4208 HEM
14 . SING C1A NA yes N 14 . 4208 HEM
15 . SING C2A C3A yes N 15 . 4208 HEM
16 . SING C2A CAA no N 16 . 4208 HEM
17 . DOUB C3A C4A yes N 17 . 4208 HEM
18 . SING C3A CMA no N 18 . 4208 HEM
19 . SING C4A NA yes N 19 . 4208 HEM
20 . SING CMA HMA no N 20 . 4208 HEM
21 . SING CMA HMAA no N 21 . 4208 HEM
22 . SING CMA HMAB no N 22 . 4208 HEM
23 . SING CAA CBA no N 23 . 4208 HEM
24 . SING CAA HAA no N 24 . 4208 HEM
25 . SING CAA HAAA no N 25 . 4208 HEM
26 . SING CBA CGA no N 26 . 4208 HEM
27 . SING CBA HBA no N 27 . 4208 HEM
28 . SING CBA HBAA no N 28 . 4208 HEM
29 . DOUB CGA O1A no N 29 . 4208 HEM
30 . SING CGA O2A no N 30 . 4208 HEM
31 . SING C1B C2B no N 31 . 4208 HEM
32 . SING C1B NB yes N 32 . 4208 HEM
33 . DOUB C2B C3B yes N 33 . 4208 HEM
34 . SING C2B CMB yes N 34 . 4208 HEM
35 . SING C3B C4B no N 35 . 4208 HEM
36 . SING C3B CAB yes N 36 . 4208 HEM
37 . DOUB C4B NB no N 37 . 4208 HEM
38 . SING CMB HMB yes N 38 . 4208 HEM
39 . SING CMB HMBA no N 39 . 4208 HEM
40 . SING CMB HMBB no N 40 . 4208 HEM
41 . DOUB CAB CBB no N 41 . 4208 HEM
42 . SING CAB HAB no N 42 . 4208 HEM
43 . SING CBB HBB no N 43 . 4208 HEM
44 . SING CBB HBBA no N 44 . 4208 HEM
45 . SING C1C C2C no N 45 . 4208 HEM
46 . SING C1C NC yes N 46 . 4208 HEM
47 . DOUB C2C C3C yes N 47 . 4208 HEM
48 . SING C2C CMC yes N 48 . 4208 HEM
49 . SING C3C C4C no N 49 . 4208 HEM
50 . SING C3C CAC yes N 50 . 4208 HEM
51 . SING C4C NC no N 51 . 4208 HEM
52 . SING CMC HMC yes N 52 . 4208 HEM
53 . SING CMC HMCA no N 53 . 4208 HEM
54 . SING CMC HMCB no N 54 . 4208 HEM
55 . DOUB CAC CBC no N 55 . 4208 HEM
56 . SING CAC HAC no N 56 . 4208 HEM
57 . SING CBC HBC no N 57 . 4208 HEM
58 . SING CBC HBCA no N 58 . 4208 HEM
59 . SING C1D C2D no N 59 . 4208 HEM
60 . DOUB C1D ND yes N 60 . 4208 HEM
61 . DOUB C2D C3D yes N 61 . 4208 HEM
62 . SING C2D CMD yes N 62 . 4208 HEM
63 . SING C3D C4D no N 63 . 4208 HEM
64 . SING C3D CAD yes N 64 . 4208 HEM
65 . SING C4D ND no N 65 . 4208 HEM
66 . SING CMD HMD yes N 66 . 4208 HEM
67 . SING CMD HMDA no N 67 . 4208 HEM
68 . SING CMD HMDB no N 68 . 4208 HEM
69 . SING CAD CBD no N 69 . 4208 HEM
70 . SING CAD HAD no N 70 . 4208 HEM
71 . SING CAD HADA no N 71 . 4208 HEM
72 . SING CBD CGD no N 72 . 4208 HEM
73 . SING CBD HBD no N 73 . 4208 HEM
74 . SING CBD HBDA no N 74 . 4208 HEM
75 . DOUB CGD O1D no N 75 . 4208 HEM
76 . SING CGD O2D no N 76 . 4208 HEM
77 . SING O2A H2A no N 77 . 4208 HEM
78 . SING O2D H2D no N 78 . 4208 HEM
79 . SING FE NA no N 79 . 4208 HEM
80 . SING FE NB no N 80 . 4208 HEM
81 . SING FE NC no N 81 . 4208 HEM
82 . SING FE ND no N 82 . 4208 HEM
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_one
_Sample.Sf_category sample
_Sample.Sf_framecode sample_one
_Sample.Entry_ID 4208
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 CytC(Y64A) . . . 1 $CytC(Y64A) . . . . . mM . . . . 4208 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_one
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_one
_Sample_condition_list.Entry_ID 4208
_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' 10 . mM 4208 1
pH 5.9 . n/a 4208 1
temperature 310 . K 4208 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_one
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_one
_NMR_spectrometer.Entry_ID 4208
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model AMX
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 4208
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 NMR_spectrometer_one Bruker AMX . 600 . . . 4208 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 4208
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 NOESY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4208 1
2 HOHAHA . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4208 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_one
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference_one
_Chem_shift_reference.Entry_ID 4208
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Indirect_shift_ratio_cit_ID
_Chem_shift_ref.Indirect_shift_ratio_cit_label
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Correction_val_cit_ID
_Chem_shift_ref.Correction_val_cit_label
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 . . . . . . . . . . . . . . 1 $entry_citation . . 1 $entry_citation 4208 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chemical_shift_assignment_one
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_one
_Assigned_chem_shift_list.Entry_ID 4208
_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_one
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
. . 1 $sample_one . 4208 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 2 2 ASP HA H 1 4.85 . . 1 . . . . . . . . 4208 1
2 . 1 1 2 2 ASP HB2 H 1 2.83 . . 1 . . . . . . . . 4208 1
3 . 1 1 2 2 ASP HB3 H 1 2.83 . . 1 . . . . . . . . 4208 1
4 . 1 1 3 3 GLY H H 1 8.98 . . 1 . . . . . . . . 4208 1
5 . 1 1 3 3 GLY HA2 H 1 3.78 . . 1 . . . . . . . . 4208 1
6 . 1 1 3 3 GLY HA3 H 1 3.53 . . 1 . . . . . . . . 4208 1
7 . 1 1 4 4 ALA H H 1 7.80 . . 1 . . . . . . . . 4208 1
8 . 1 1 4 4 ALA HA H 1 2.71 . . 1 . . . . . . . . 4208 1
9 . 1 1 4 4 ALA HB1 H 1 1.31 . . 1 . . . . . . . . 4208 1
10 . 1 1 4 4 ALA HB2 H 1 1.31 . . 1 . . . . . . . . 4208 1
11 . 1 1 4 4 ALA HB3 H 1 1.31 . . 1 . . . . . . . . 4208 1
12 . 1 1 5 5 ALA H H 1 7.36 . . 1 . . . . . . . . 4208 1
13 . 1 1 5 5 ALA HA H 1 4.12 . . 1 . . . . . . . . 4208 1
14 . 1 1 5 5 ALA HB1 H 1 1.51 . . 1 . . . . . . . . 4208 1
15 . 1 1 5 5 ALA HB2 H 1 1.51 . . 1 . . . . . . . . 4208 1
16 . 1 1 5 5 ALA HB3 H 1 1.51 . . 1 . . . . . . . . 4208 1
17 . 1 1 6 6 LEU H H 1 8.10 . . 1 . . . . . . . . 4208 1
18 . 1 1 6 6 LEU HA H 1 4.24 . . 1 . . . . . . . . 4208 1
19 . 1 1 6 6 LEU HB2 H 1 2.07 . . 1 . . . . . . . . 4208 1
20 . 1 1 6 6 LEU HB3 H 1 1.61 . . 1 . . . . . . . . 4208 1
21 . 1 1 6 6 LEU HG H 1 2.00 . . 1 . . . . . . . . 4208 1
22 . 1 1 6 6 LEU HD11 H 1 1.48 . . 1 . . . . . . . . 4208 1
23 . 1 1 6 6 LEU HD12 H 1 1.48 . . 1 . . . . . . . . 4208 1
24 . 1 1 6 6 LEU HD13 H 1 1.48 . . 1 . . . . . . . . 4208 1
25 . 1 1 6 6 LEU HD21 H 1 1.04 . . 1 . . . . . . . . 4208 1
26 . 1 1 6 6 LEU HD22 H 1 1.04 . . 1 . . . . . . . . 4208 1
27 . 1 1 6 6 LEU HD23 H 1 1.04 . . 1 . . . . . . . . 4208 1
28 . 1 1 7 7 TYR H H 1 8.15 . . 1 . . . . . . . . 4208 1
29 . 1 1 7 7 TYR HA H 1 4.83 . . 1 . . . . . . . . 4208 1
30 . 1 1 7 7 TYR HB2 H 1 3.09 . . 1 . . . . . . . . 4208 1
31 . 1 1 7 7 TYR HB3 H 1 2.67 . . 1 . . . . . . . . 4208 1
32 . 1 1 7 7 TYR HD1 H 1 7.14 . . 1 . . . . . . . . 4208 1
33 . 1 1 7 7 TYR HD2 H 1 7.14 . . 1 . . . . . . . . 4208 1
34 . 1 1 7 7 TYR HE1 H 1 6.42 . . 1 . . . . . . . . 4208 1
35 . 1 1 7 7 TYR HE2 H 1 6.42 . . 1 . . . . . . . . 4208 1
36 . 1 1 8 8 LYS H H 1 7.43 . . 1 . . . . . . . . 4208 1
37 . 1 1 8 8 LYS HA H 1 4.03 . . 1 . . . . . . . . 4208 1
38 . 1 1 8 8 LYS HB2 H 1 2.09 . . 1 . . . . . . . . 4208 1
39 . 1 1 8 8 LYS HB3 H 1 2.03 . . 1 . . . . . . . . 4208 1
40 . 1 1 8 8 LYS HG2 H 1 1.83 . . 1 . . . . . . . . 4208 1
41 . 1 1 8 8 LYS HG3 H 1 1.67 . . 1 . . . . . . . . 4208 1
42 . 1 1 8 8 LYS HD2 H 1 1.83 . . 1 . . . . . . . . 4208 1
43 . 1 1 8 8 LYS HD3 H 1 1.83 . . 1 . . . . . . . . 4208 1
44 . 1 1 8 8 LYS HE2 H 1 3.08 . . 1 . . . . . . . . 4208 1
45 . 1 1 8 8 LYS HE3 H 1 3.08 . . 1 . . . . . . . . 4208 1
46 . 1 1 9 9 SER H H 1 7.88 . . 1 . . . . . . . . 4208 1
47 . 1 1 9 9 SER HA H 1 4.73 . . 1 . . . . . . . . 4208 1
48 . 1 1 9 9 SER HB2 H 1 4.46 . . 1 . . . . . . . . 4208 1
49 . 1 1 9 9 SER HB3 H 1 4.46 . . 1 . . . . . . . . 4208 1
50 . 1 1 10 10 CYS H H 1 8.43 . . 1 . . . . . . . . 4208 1
51 . 1 1 10 10 CYS HA H 1 5.33 . . 1 . . . . . . . . 4208 1
52 . 1 1 10 10 CYS HB2 H 1 2.34 . . 1 . . . . . . . . 4208 1
53 . 1 1 10 10 CYS HB3 H 1 1.65 . . 1 . . . . . . . . 4208 1
54 . 1 1 11 11 ILE H H 1 6.89 . . 1 . . . . . . . . 4208 1
55 . 1 1 11 11 ILE HA H 1 2.75 . . 1 . . . . . . . . 4208 1
56 . 1 1 11 11 ILE HB H 1 1.59 . . 1 . . . . . . . . 4208 1
57 . 1 1 11 11 ILE HG21 H 1 0.81 . . 1 . . . . . . . . 4208 1
58 . 1 1 11 11 ILE HG22 H 1 0.81 . . 1 . . . . . . . . 4208 1
59 . 1 1 11 11 ILE HG23 H 1 0.81 . . 1 . . . . . . . . 4208 1
60 . 1 1 11 11 ILE HD11 H 1 1.04 . . 1 . . . . . . . . 4208 1
61 . 1 1 11 11 ILE HD12 H 1 1.04 . . 1 . . . . . . . . 4208 1
62 . 1 1 11 11 ILE HD13 H 1 1.04 . . 1 . . . . . . . . 4208 1
63 . 1 1 12 12 GLY H H 1 8.81 . . 1 . . . . . . . . 4208 1
64 . 1 1 12 12 GLY HA2 H 1 3.92 . . 1 . . . . . . . . 4208 1
65 . 1 1 12 12 GLY HA3 H 1 3.72 . . 1 . . . . . . . . 4208 1
66 . 1 1 13 13 CYS H H 1 6.45 . . 1 . . . . . . . . 4208 1
67 . 1 1 13 13 CYS HA H 1 4.35 . . 1 . . . . . . . . 4208 1
68 . 1 1 13 13 CYS HB2 H 1 1.49 . . 1 . . . . . . . . 4208 1
69 . 1 1 13 13 CYS HB3 H 1 0.77 . . 1 . . . . . . . . 4208 1
70 . 1 1 14 14 HIS H H 1 6.42 . . 1 . . . . . . . . 4208 1
71 . 1 1 14 14 HIS HA H 1 3.01 . . 1 . . . . . . . . 4208 1
72 . 1 1 14 14 HIS HB2 H 1 1.82 . . 1 . . . . . . . . 4208 1
73 . 1 1 14 14 HIS HB3 H 1 1.10 . . 1 . . . . . . . . 4208 1
74 . 1 1 14 14 HIS HD1 H 1 8.78 . . 1 . . . . . . . . 4208 1
75 . 1 1 14 14 HIS HD2 H 1 0.37 . . 1 . . . . . . . . 4208 1
76 . 1 1 14 14 HIS HE1 H 1 0.99 . . 1 . . . . . . . . 4208 1
77 . 1 1 15 15 GLY H H 1 7.75 . . 1 . . . . . . . . 4208 1
78 . 1 1 15 15 GLY HA2 H 1 4.23 . . 1 . . . . . . . . 4208 1
79 . 1 1 15 15 GLY HA3 H 1 3.78 . . 1 . . . . . . . . 4208 1
80 . 1 1 16 16 ALA HA H 1 4.13 . . 1 . . . . . . . . 4208 1
81 . 1 1 16 16 ALA HB1 H 1 1.47 . . 1 . . . . . . . . 4208 1
82 . 1 1 16 16 ALA HB2 H 1 1.47 . . 1 . . . . . . . . 4208 1
83 . 1 1 16 16 ALA HB3 H 1 1.47 . . 1 . . . . . . . . 4208 1
84 . 1 1 17 17 ASP H H 1 7.82 . . 1 . . . . . . . . 4208 1
85 . 1 1 17 17 ASP HA H 1 4.51 . . 1 . . . . . . . . 4208 1
86 . 1 1 17 17 ASP HB2 H 1 3.06 . . 1 . . . . . . . . 4208 1
87 . 1 1 17 17 ASP HB3 H 1 2.48 . . 1 . . . . . . . . 4208 1
88 . 1 1 18 18 GLY H H 1 7.06 . . 1 . . . . . . . . 4208 1
89 . 1 1 18 18 GLY HA2 H 1 3.39 . . 1 . . . . . . . . 4208 1
90 . 1 1 18 18 GLY HA3 H 1 3.39 . . 1 . . . . . . . . 4208 1
91 . 1 1 19 19 SER H H 1 7.69 . . 1 . . . . . . . . 4208 1
92 . 1 1 19 19 SER HA H 1 4.01 . . 1 . . . . . . . . 4208 1
93 . 1 1 19 19 SER HB2 H 1 3.87 . . 1 . . . . . . . . 4208 1
94 . 1 1 19 19 SER HB3 H 1 3.46 . . 1 . . . . . . . . 4208 1
95 . 1 1 20 20 LYS H H 1 6.86 . . 1 . . . . . . . . 4208 1
96 . 1 1 20 20 LYS HA H 1 3.85 . . 1 . . . . . . . . 4208 1
97 . 1 1 20 20 LYS HB2 H 1 0.96 . . 1 . . . . . . . . 4208 1
98 . 1 1 20 20 LYS HB3 H 1 0.96 . . 1 . . . . . . . . 4208 1
99 . 1 1 20 20 LYS HG2 H 1 1.0 . . 1 . . . . . . . . 4208 1
100 . 1 1 20 20 LYS HG3 H 1 0.9 . . 1 . . . . . . . . 4208 1
101 . 1 1 20 20 LYS HD2 H 1 1.16 . . 1 . . . . . . . . 4208 1
102 . 1 1 20 20 LYS HD3 H 1 1.16 . . 1 . . . . . . . . 4208 1
103 . 1 1 20 20 LYS HE2 H 1 2.77 . . 1 . . . . . . . . 4208 1
104 . 1 1 20 20 LYS HE3 H 1 2.77 . . 1 . . . . . . . . 4208 1
105 . 1 1 21 21 ALA H H 1 8.39 . . 1 . . . . . . . . 4208 1
106 . 1 1 21 21 ALA HA H 1 4.0 . . 1 . . . . . . . . 4208 1
107 . 1 1 21 21 ALA HB1 H 1 1.11 . . 1 . . . . . . . . 4208 1
108 . 1 1 21 21 ALA HB2 H 1 1.11 . . 1 . . . . . . . . 4208 1
109 . 1 1 21 21 ALA HB3 H 1 1.11 . . 1 . . . . . . . . 4208 1
110 . 1 1 22 22 ALA H H 1 7.2 . . 1 . . . . . . . . 4208 1
111 . 1 1 22 22 ALA HA H 1 3.39 . . 1 . . . . . . . . 4208 1
112 . 1 1 22 22 ALA HB1 H 1 -0.83 . . 1 . . . . . . . . 4208 1
113 . 1 1 22 22 ALA HB2 H 1 -0.83 . . 1 . . . . . . . . 4208 1
114 . 1 1 22 22 ALA HB3 H 1 -0.83 . . 1 . . . . . . . . 4208 1
115 . 1 1 23 23 MET H H 1 9.1 . . 1 . . . . . . . . 4208 1
116 . 1 1 23 23 MET HA H 1 4.32 . . 1 . . . . . . . . 4208 1
117 . 1 1 23 23 MET HB2 H 1 2.58 . . 1 . . . . . . . . 4208 1
118 . 1 1 23 23 MET HB3 H 1 2.58 . . 1 . . . . . . . . 4208 1
119 . 1 1 23 23 MET HG2 H 1 3.22 . . 1 . . . . . . . . 4208 1
120 . 1 1 23 23 MET HG3 H 1 3.01 . . 1 . . . . . . . . 4208 1
121 . 1 1 24 24 GLY H H 1 8.43 . . 1 . . . . . . . . 4208 1
122 . 1 1 24 24 GLY HA2 H 1 4.32 . . 1 . . . . . . . . 4208 1
123 . 1 1 24 24 GLY HA3 H 1 3.72 . . 1 . . . . . . . . 4208 1
124 . 1 1 25 25 SER H H 1 7.94 . . 1 . . . . . . . . 4208 1
125 . 1 1 25 25 SER HA H 1 4.8 . . 1 . . . . . . . . 4208 1
126 . 1 1 25 25 SER HB2 H 1 4.05 . . 1 . . . . . . . . 4208 1
127 . 1 1 25 25 SER HB3 H 1 3.98 . . 1 . . . . . . . . 4208 1
128 . 1 1 26 26 ALA H H 1 7.8 . . 1 . . . . . . . . 4208 1
129 . 1 1 26 26 ALA HA H 1 4.8 . . 1 . . . . . . . . 4208 1
130 . 1 1 26 26 ALA HB1 H 1 1.58 . . 1 . . . . . . . . 4208 1
131 . 1 1 26 26 ALA HB2 H 1 1.58 . . 1 . . . . . . . . 4208 1
132 . 1 1 26 26 ALA HB3 H 1 1.58 . . 1 . . . . . . . . 4208 1
133 . 1 1 27 27 LYS H H 1 8.27 . . 1 . . . . . . . . 4208 1
134 . 1 1 27 27 LYS HA H 1 4.41 . . 1 . . . . . . . . 4208 1
135 . 1 1 27 27 LYS HB2 H 1 1.78 . . 1 . . . . . . . . 4208 1
136 . 1 1 27 27 LYS HB3 H 1 1.78 . . 1 . . . . . . . . 4208 1
137 . 1 1 27 27 LYS HG2 H 1 1.64 . . 1 . . . . . . . . 4208 1
138 . 1 1 27 27 LYS HG3 H 1 1.59 . . 1 . . . . . . . . 4208 1
139 . 1 1 27 27 LYS HE2 H 1 3.11 . . 1 . . . . . . . . 4208 1
140 . 1 1 27 27 LYS HE3 H 1 3.11 . . 1 . . . . . . . . 4208 1
141 . 1 1 28 28 PRO HA H 1 3.89 . . 1 . . . . . . . . 4208 1
142 . 1 1 28 28 PRO HB2 H 1 2.01 . . 1 . . . . . . . . 4208 1
143 . 1 1 28 28 PRO HB3 H 1 1.68 . . 1 . . . . . . . . 4208 1
144 . 1 1 29 29 VAL H H 1 7.51 . . 1 . . . . . . . . 4208 1
145 . 1 1 29 29 VAL HA H 1 3.97 . . 1 . . . . . . . . 4208 1
146 . 1 1 29 29 VAL HB H 1 2.21 . . 1 . . . . . . . . 4208 1
147 . 1 1 29 29 VAL HG11 H 1 0.38 . . 1 . . . . . . . . 4208 1
148 . 1 1 29 29 VAL HG12 H 1 0.38 . . 1 . . . . . . . . 4208 1
149 . 1 1 29 29 VAL HG13 H 1 0.38 . . 1 . . . . . . . . 4208 1
150 . 1 1 29 29 VAL HG21 H 1 -0.05 . . 1 . . . . . . . . 4208 1
151 . 1 1 29 29 VAL HG22 H 1 -0.05 . . 1 . . . . . . . . 4208 1
152 . 1 1 29 29 VAL HG23 H 1 -0.05 . . 1 . . . . . . . . 4208 1
153 . 1 1 30 30 LYS H H 1 7.21 . . 1 . . . . . . . . 4208 1
154 . 1 1 30 30 LYS HA H 1 3.96 . . 1 . . . . . . . . 4208 1
155 . 1 1 30 30 LYS HB2 H 1 1.63 . . 1 . . . . . . . . 4208 1
156 . 1 1 30 30 LYS HB3 H 1 1.23 . . 1 . . . . . . . . 4208 1
157 . 1 1 30 30 LYS HG2 H 1 1.02 . . 1 . . . . . . . . 4208 1
158 . 1 1 30 30 LYS HG3 H 1 1.02 . . 1 . . . . . . . . 4208 1
159 . 1 1 30 30 LYS HD2 H 1 1.51 . . 1 . . . . . . . . 4208 1
160 . 1 1 30 30 LYS HD3 H 1 1.38 . . 1 . . . . . . . . 4208 1
161 . 1 1 30 30 LYS HE2 H 1 2.92 . . 1 . . . . . . . . 4208 1
162 . 1 1 30 30 LYS HE3 H 1 2.92 . . 1 . . . . . . . . 4208 1
163 . 1 1 31 31 GLY H H 1 9.42 . . 1 . . . . . . . . 4208 1
164 . 1 1 31 31 GLY HA2 H 1 4.13 . . 1 . . . . . . . . 4208 1
165 . 1 1 31 31 GLY HA3 H 1 3.72 . . 1 . . . . . . . . 4208 1
166 . 1 1 32 32 GLN H H 1 7.58 . . 1 . . . . . . . . 4208 1
167 . 1 1 32 32 GLN HA H 1 4.46 . . 1 . . . . . . . . 4208 1
168 . 1 1 32 32 GLN HB2 H 1 2.03 . . 1 . . . . . . . . 4208 1
169 . 1 1 32 32 GLN HB3 H 1 2.03 . . 1 . . . . . . . . 4208 1
170 . 1 1 32 32 GLN HG2 H 1 2.43 . . 1 . . . . . . . . 4208 1
171 . 1 1 32 32 GLN HG3 H 1 2.08 . . 1 . . . . . . . . 4208 1
172 . 1 1 32 32 GLN HE21 H 1 8.62 . . 1 . . . . . . . . 4208 1
173 . 1 1 32 32 GLN HE22 H 1 7.4 . . 1 . . . . . . . . 4208 1
174 . 1 1 33 33 GLY H H 1 8.88 . . 1 . . . . . . . . 4208 1
175 . 1 1 33 33 GLY HA2 H 1 4.25 . . 1 . . . . . . . . 4208 1
176 . 1 1 33 33 GLY HA3 H 1 4.05 . . 1 . . . . . . . . 4208 1
177 . 1 1 34 34 ALA H H 1 8.9 . . 1 . . . . . . . . 4208 1
178 . 1 1 34 34 ALA HA H 1 4.08 . . 1 . . . . . . . . 4208 1
179 . 1 1 34 34 ALA HB1 H 1 1.54 . . 1 . . . . . . . . 4208 1
180 . 1 1 34 34 ALA HB2 H 1 1.54 . . 1 . . . . . . . . 4208 1
181 . 1 1 34 34 ALA HB3 H 1 1.54 . . 1 . . . . . . . . 4208 1
182 . 1 1 35 35 GLU H H 1 8.8 . . 1 . . . . . . . . 4208 1
183 . 1 1 35 35 GLU HA H 1 4.14 . . 1 . . . . . . . . 4208 1
184 . 1 1 35 35 GLU HB2 H 1 2.08 . . 1 . . . . . . . . 4208 1
185 . 1 1 35 35 GLU HB3 H 1 2.15 . . 1 . . . . . . . . 4208 1
186 . 1 1 35 35 GLU HG2 H 1 2.37 . . 1 . . . . . . . . 4208 1
187 . 1 1 35 35 GLU HG3 H 1 2.37 . . 1 . . . . . . . . 4208 1
188 . 1 1 36 36 GLU H H 1 7.89 . . 1 . . . . . . . . 4208 1
189 . 1 1 36 36 GLU HA H 1 4.17 . . 1 . . . . . . . . 4208 1
190 . 1 1 36 36 GLU HB2 H 1 2.31 . . 1 . . . . . . . . 4208 1
191 . 1 1 36 36 GLU HB3 H 1 2.18 . . 1 . . . . . . . . 4208 1
192 . 1 1 36 36 GLU HG2 H 1 2.64 . . 1 . . . . . . . . 4208 1
193 . 1 1 36 36 GLU HG3 H 1 2.46 . . 1 . . . . . . . . 4208 1
194 . 1 1 37 37 LEU H H 1 8.48 . . 1 . . . . . . . . 4208 1
195 . 1 1 37 37 LEU HA H 1 4.26 . . 1 . . . . . . . . 4208 1
196 . 1 1 37 37 LEU HB2 H 1 2.31 . . 1 . . . . . . . . 4208 1
197 . 1 1 37 37 LEU HB3 H 1 1.54 . . 1 . . . . . . . . 4208 1
198 . 1 1 37 37 LEU HG H 1 2.0 . . 1 . . . . . . . . 4208 1
199 . 1 1 37 37 LEU HD11 H 1 1.22 . . 1 . . . . . . . . 4208 1
200 . 1 1 37 37 LEU HD12 H 1 1.22 . . 1 . . . . . . . . 4208 1
201 . 1 1 37 37 LEU HD13 H 1 1.22 . . 1 . . . . . . . . 4208 1
202 . 1 1 37 37 LEU HD21 H 1 1.02 . . 1 . . . . . . . . 4208 1
203 . 1 1 37 37 LEU HD22 H 1 1.02 . . 1 . . . . . . . . 4208 1
204 . 1 1 37 37 LEU HD23 H 1 1.02 . . 1 . . . . . . . . 4208 1
205 . 1 1 38 38 TYR H H 1 8.55 . . 1 . . . . . . . . 4208 1
206 . 1 1 38 38 TYR HA H 1 4.12 . . 1 . . . . . . . . 4208 1
207 . 1 1 38 38 TYR HB2 H 1 3.18 . . 1 . . . . . . . . 4208 1
208 . 1 1 38 38 TYR HB3 H 1 3.07 . . 1 . . . . . . . . 4208 1
209 . 1 1 38 38 TYR HD1 H 1 6.89 . . 1 . . . . . . . . 4208 1
210 . 1 1 38 38 TYR HD2 H 1 6.89 . . 1 . . . . . . . . 4208 1
211 . 1 1 38 38 TYR HE1 H 1 6.89 . . 1 . . . . . . . . 4208 1
212 . 1 1 38 38 TYR HE2 H 1 6.89 . . 1 . . . . . . . . 4208 1
213 . 1 1 39 39 LYS H H 1 8.18 . . 1 . . . . . . . . 4208 1
214 . 1 1 39 39 LYS HA H 1 3.59 . . 1 . . . . . . . . 4208 1
215 . 1 1 39 39 LYS HB2 H 1 1.97 . . 1 . . . . . . . . 4208 1
216 . 1 1 39 39 LYS HB3 H 1 1.83 . . 1 . . . . . . . . 4208 1
217 . 1 1 39 39 LYS HG2 H 1 1.42 . . 1 . . . . . . . . 4208 1
218 . 1 1 39 39 LYS HG3 H 1 1.42 . . 1 . . . . . . . . 4208 1
219 . 1 1 39 39 LYS HD2 H 1 1.71 . . 1 . . . . . . . . 4208 1
220 . 1 1 39 39 LYS HD3 H 1 1.71 . . 1 . . . . . . . . 4208 1
221 . 1 1 39 39 LYS HE2 H 1 3.0 . . 1 . . . . . . . . 4208 1
222 . 1 1 39 39 LYS HE3 H 1 3.0 . . 1 . . . . . . . . 4208 1
223 . 1 1 40 40 LYS H H 1 7.97 . . 1 . . . . . . . . 4208 1
224 . 1 1 40 40 LYS HA H 1 3.12 . . 1 . . . . . . . . 4208 1
225 . 1 1 40 40 LYS HB2 H 1 2.12 . . 1 . . . . . . . . 4208 1
226 . 1 1 40 40 LYS HB3 H 1 1.62 . . 1 . . . . . . . . 4208 1
227 . 1 1 40 40 LYS HG2 H 1 0.38 . . 1 . . . . . . . . 4208 1
228 . 1 1 40 40 LYS HG3 H 1 0.38 . . 1 . . . . . . . . 4208 1
229 . 1 1 41 41 MET H H 1 8.23 . . 1 . . . . . . . . 4208 1
230 . 1 1 41 41 MET HA H 1 3.7 . . 1 . . . . . . . . 4208 1
231 . 1 1 41 41 MET HB2 H 1 1.85 . . 1 . . . . . . . . 4208 1
232 . 1 1 41 41 MET HB3 H 1 2.18 . . 1 . . . . . . . . 4208 1
233 . 1 1 41 41 MET HG2 H 1 2.42 . . 1 . . . . . . . . 4208 1
234 . 1 1 41 41 MET HG3 H 1 2.42 . . 1 . . . . . . . . 4208 1
235 . 1 1 42 42 LYS H H 1 8.38 . . 1 . . . . . . . . 4208 1
236 . 1 1 42 42 LYS HA H 1 3.62 . . 1 . . . . . . . . 4208 1
237 . 1 1 42 42 LYS HB2 H 1 1.39 . . 1 . . . . . . . . 4208 1
238 . 1 1 42 42 LYS HB3 H 1 1.48 . . 1 . . . . . . . . 4208 1
239 . 1 1 42 42 LYS HG2 H 1 0.95 . . 1 . . . . . . . . 4208 1
240 . 1 1 42 42 LYS HG3 H 1 0.95 . . 1 . . . . . . . . 4208 1
241 . 1 1 43 43 GLY H H 1 7.64 . . 1 . . . . . . . . 4208 1
242 . 1 1 43 43 GLY HA2 H 1 4.03 . . 1 . . . . . . . . 4208 1
243 . 1 1 43 43 GLY HA3 H 1 3.33 . . 1 . . . . . . . . 4208 1
244 . 1 1 44 44 TYR H H 1 8.41 . . 1 . . . . . . . . 4208 1
245 . 1 1 44 44 TYR HA H 1 4.22 . . 1 . . . . . . . . 4208 1
246 . 1 1 44 44 TYR HB2 H 1 2.18 . . 1 . . . . . . . . 4208 1
247 . 1 1 44 44 TYR HB3 H 1 1.74 . . 1 . . . . . . . . 4208 1
248 . 1 1 44 44 TYR HD1 H 1 6.24 . . 1 . . . . . . . . 4208 1
249 . 1 1 44 44 TYR HD2 H 1 6.24 . . 1 . . . . . . . . 4208 1
250 . 1 1 44 44 TYR HE1 H 1 6.5 . . 1 . . . . . . . . 4208 1
251 . 1 1 44 44 TYR HE2 H 1 6.5 . . 1 . . . . . . . . 4208 1
252 . 1 1 45 45 ALA H H 1 7.86 . . 1 . . . . . . . . 4208 1
253 . 1 1 45 45 ALA HA H 1 3.71 . . 1 . . . . . . . . 4208 1
254 . 1 1 45 45 ALA HB1 H 1 1.33 . . 1 . . . . . . . . 4208 1
255 . 1 1 45 45 ALA HB2 H 1 1.33 . . 1 . . . . . . . . 4208 1
256 . 1 1 45 45 ALA HB3 H 1 1.33 . . 1 . . . . . . . . 4208 1
257 . 1 1 46 46 ASP H H 1 7.76 . . 1 . . . . . . . . 4208 1
258 . 1 1 46 46 ASP HA H 1 4.61 . . 1 . . . . . . . . 4208 1
259 . 1 1 46 46 ASP HB2 H 1 2.94 . . 1 . . . . . . . . 4208 1
260 . 1 1 46 46 ASP HB3 H 1 2.54 . . 1 . . . . . . . . 4208 1
261 . 1 1 47 47 GLY H H 1 7.59 . . 1 . . . . . . . . 4208 1
262 . 1 1 47 47 GLY HA2 H 1 4.14 . . 1 . . . . . . . . 4208 1
263 . 1 1 47 47 GLY HA3 H 1 3.71 . . 1 . . . . . . . . 4208 1
264 . 1 1 48 48 SER H H 1 8.79 . . 1 . . . . . . . . 4208 1
265 . 1 1 48 48 SER HA H 1 4.35 . . 1 . . . . . . . . 4208 1
266 . 1 1 48 48 SER HB2 H 1 3.99 . . 1 . . . . . . . . 4208 1
267 . 1 1 48 48 SER HB3 H 1 3.71 . . 1 . . . . . . . . 4208 1
268 . 1 1 49 49 TYR H H 1 7.07 . . 1 . . . . . . . . 4208 1
269 . 1 1 49 49 TYR HA H 1 4.38 . . 1 . . . . . . . . 4208 1
270 . 1 1 49 49 TYR HB2 H 1 2.81 . . 1 . . . . . . . . 4208 1
271 . 1 1 49 49 TYR HB3 H 1 1.81 . . 1 . . . . . . . . 4208 1
272 . 1 1 49 49 TYR HD1 H 1 6.3 . . 1 . . . . . . . . 4208 1
273 . 1 1 49 49 TYR HD2 H 1 6.3 . . 1 . . . . . . . . 4208 1
274 . 1 1 49 49 TYR HE1 H 1 7.07 . . 1 . . . . . . . . 4208 1
275 . 1 1 49 49 TYR HE2 H 1 7.07 . . 1 . . . . . . . . 4208 1
276 . 1 1 50 50 GLY H H 1 6.44 . . 1 . . . . . . . . 4208 1
277 . 1 1 50 50 GLY HA2 H 1 4.47 . . 1 . . . . . . . . 4208 1
278 . 1 1 50 50 GLY HA3 H 1 3.08 . . 1 . . . . . . . . 4208 1
279 . 1 1 51 51 GLY H H 1 10.41 . . 1 . . . . . . . . 4208 1
280 . 1 1 51 51 GLY HA2 H 1 4.54 . . 1 . . . . . . . . 4208 1
281 . 1 1 51 51 GLY HA3 H 1 3.95 . . 1 . . . . . . . . 4208 1
282 . 1 1 52 52 GLU H H 1 9.0 . . 1 . . . . . . . . 4208 1
283 . 1 1 52 52 GLU HA H 1 4.16 . . 1 . . . . . . . . 4208 1
284 . 1 1 52 52 GLU HB2 H 1 2.23 . . 1 . . . . . . . . 4208 1
285 . 1 1 52 52 GLU HB3 H 1 2.23 . . 1 . . . . . . . . 4208 1
286 . 1 1 52 52 GLU HG2 H 1 2.47 . . 1 . . . . . . . . 4208 1
287 . 1 1 52 52 GLU HG3 H 1 2.47 . . 1 . . . . . . . . 4208 1
288 . 1 1 53 53 ARG H H 1 8.22 . . 1 . . . . . . . . 4208 1
289 . 1 1 53 53 ARG HA H 1 4.77 . . 1 . . . . . . . . 4208 1
290 . 1 1 53 53 ARG HB2 H 1 2.22 . . 1 . . . . . . . . 4208 1
291 . 1 1 53 53 ARG HB3 H 1 2.62 . . 1 . . . . . . . . 4208 1
292 . 1 1 53 53 ARG HG2 H 1 1.88 . . 1 . . . . . . . . 4208 1
293 . 1 1 53 53 ARG HG3 H 1 1.82 . . 1 . . . . . . . . 4208 1
294 . 1 1 53 53 ARG HD2 H 1 3.56 . . 1 . . . . . . . . 4208 1
295 . 1 1 53 53 ARG HD3 H 1 3.56 . . 1 . . . . . . . . 4208 1
296 . 1 1 54 54 LYS H H 1 7.44 . . 1 . . . . . . . . 4208 1
297 . 1 1 54 54 LYS HA H 1 3.57 . . 1 . . . . . . . . 4208 1
298 . 1 1 54 54 LYS HB2 H 1 2.06 . . 1 . . . . . . . . 4208 1
299 . 1 1 54 54 LYS HB3 H 1 2.06 . . 1 . . . . . . . . 4208 1
300 . 1 1 54 54 LYS HG2 H 1 1.45 . . 1 . . . . . . . . 4208 1
301 . 1 1 54 54 LYS HG3 H 1 1.35 . . 1 . . . . . . . . 4208 1
302 . 1 1 54 54 LYS HE2 H 1 2.8 . . 1 . . . . . . . . 4208 1
303 . 1 1 54 54 LYS HE3 H 1 2.8 . . 1 . . . . . . . . 4208 1
304 . 1 1 55 55 ALA H H 1 8.49 . . 1 . . . . . . . . 4208 1
305 . 1 1 55 55 ALA HA H 1 3.84 . . 1 . . . . . . . . 4208 1
306 . 1 1 55 55 ALA HB1 H 1 1.28 . . 1 . . . . . . . . 4208 1
307 . 1 1 55 55 ALA HB2 H 1 1.28 . . 1 . . . . . . . . 4208 1
308 . 1 1 55 55 ALA HB3 H 1 1.28 . . 1 . . . . . . . . 4208 1
309 . 1 1 56 56 MET H H 1 7.4 . . 1 . . . . . . . . 4208 1
310 . 1 1 56 56 MET HA H 1 3.72 . . 1 . . . . . . . . 4208 1
311 . 1 1 56 56 MET HB2 H 1 1.91 . . 1 . . . . . . . . 4208 1
312 . 1 1 56 56 MET HB3 H 1 1.86 . . 1 . . . . . . . . 4208 1
313 . 1 1 56 56 MET HG2 H 1 2.51 . . 1 . . . . . . . . 4208 1
314 . 1 1 56 56 MET HG3 H 1 2.51 . . 1 . . . . . . . . 4208 1
315 . 1 1 57 57 MET H H 1 5.8 . . 1 . . . . . . . . 4208 1
316 . 1 1 57 57 MET HA H 1 1.75 . . 1 . . . . . . . . 4208 1
317 . 1 1 57 57 MET HB2 H 1 -0.78 . . 1 . . . . . . . . 4208 1
318 . 1 1 58 58 THR H H 1 8.05 . . 1 . . . . . . . . 4208 1
319 . 1 1 58 58 THR HA H 1 2.89 . . 1 . . . . . . . . 4208 1
320 . 1 1 58 58 THR HB H 1 3.65 . . 1 . . . . . . . . 4208 1
321 . 1 1 58 58 THR HG21 H 1 1.04 . . 1 . . . . . . . . 4208 1
322 . 1 1 58 58 THR HG22 H 1 1.04 . . 1 . . . . . . . . 4208 1
323 . 1 1 58 58 THR HG23 H 1 1.04 . . 1 . . . . . . . . 4208 1
324 . 1 1 59 59 ASN H H 1 6.93 . . 1 . . . . . . . . 4208 1
325 . 1 1 59 59 ASN HA H 1 4.04 . . 1 . . . . . . . . 4208 1
326 . 1 1 59 59 ASN HB2 H 1 2.48 . . 1 . . . . . . . . 4208 1
327 . 1 1 59 59 ASN HB3 H 1 2.48 . . 1 . . . . . . . . 4208 1
328 . 1 1 59 59 ASN HD21 H 1 7.41 . . 1 . . . . . . . . 4208 1
329 . 1 1 59 59 ASN HD22 H 1 6.78 . . 1 . . . . . . . . 4208 1
330 . 1 1 60 60 ALA H H 1 6.37 . . 1 . . . . . . . . 4208 1
331 . 1 1 60 60 ALA HA H 1 3.91 . . 1 . . . . . . . . 4208 1
332 . 1 1 60 60 ALA HB1 H 1 0.23 . . 1 . . . . . . . . 4208 1
333 . 1 1 60 60 ALA HB2 H 1 0.23 . . 1 . . . . . . . . 4208 1
334 . 1 1 60 60 ALA HB3 H 1 0.23 . . 1 . . . . . . . . 4208 1
335 . 1 1 61 61 VAL H H 1 6.49 . . 1 . . . . . . . . 4208 1
336 . 1 1 61 61 VAL HA H 1 4.29 . . 1 . . . . . . . . 4208 1
337 . 1 1 61 61 VAL HB H 1 2.15 . . 1 . . . . . . . . 4208 1
338 . 1 1 61 61 VAL HG11 H 1 0.25 . . 1 . . . . . . . . 4208 1
339 . 1 1 61 61 VAL HG12 H 1 0.25 . . 1 . . . . . . . . 4208 1
340 . 1 1 61 61 VAL HG13 H 1 0.25 . . 1 . . . . . . . . 4208 1
341 . 1 1 61 61 VAL HG21 H 1 0.0 . . 1 . . . . . . . . 4208 1
342 . 1 1 61 61 VAL HG22 H 1 0.0 . . 1 . . . . . . . . 4208 1
343 . 1 1 61 61 VAL HG23 H 1 0.0 . . 1 . . . . . . . . 4208 1
344 . 1 1 62 62 LYS H H 1 7.45 . . 1 . . . . . . . . 4208 1
345 . 1 1 62 62 LYS HA H 1 3.9 . . 1 . . . . . . . . 4208 1
346 . 1 1 62 62 LYS HB2 H 1 1.95 . . 1 . . . . . . . . 4208 1
347 . 1 1 62 62 LYS HB3 H 1 1.78 . . 1 . . . . . . . . 4208 1
348 . 1 1 62 62 LYS HG2 H 1 1.25 . . 1 . . . . . . . . 4208 1
349 . 1 1 62 62 LYS HG3 H 1 1.25 . . 1 . . . . . . . . 4208 1
350 . 1 1 62 62 LYS HD2 H 1 1.56 . . 1 . . . . . . . . 4208 1
351 . 1 1 62 62 LYS HD3 H 1 1.56 . . 1 . . . . . . . . 4208 1
352 . 1 1 62 62 LYS HE2 H 1 2.9 . . 1 . . . . . . . . 4208 1
353 . 1 1 62 62 LYS HE3 H 1 2.9 . . 1 . . . . . . . . 4208 1
354 . 1 1 63 63 LYS H H 1 8.04 . . 1 . . . . . . . . 4208 1
355 . 1 1 63 63 LYS HA H 1 4.33 . . 1 . . . . . . . . 4208 1
356 . 1 1 63 63 LYS HB2 H 1 1.98 . . 1 . . . . . . . . 4208 1
357 . 1 1 63 63 LYS HB3 H 1 1.68 . . 1 . . . . . . . . 4208 1
358 . 1 1 63 63 LYS HG2 H 1 1.36 . . 1 . . . . . . . . 4208 1
359 . 1 1 63 63 LYS HG3 H 1 1.36 . . 1 . . . . . . . . 4208 1
360 . 1 1 63 63 LYS HD2 H 1 1.41 . . 1 . . . . . . . . 4208 1
361 . 1 1 63 63 LYS HD3 H 1 1.41 . . 1 . . . . . . . . 4208 1
362 . 1 1 64 64 ALA H H 1 7.27 . . 1 . . . . . . . . 4208 1
363 . 1 1 64 64 ALA HA H 1 4.55 . . 1 . . . . . . . . 4208 1
364 . 1 1 64 64 ALA HB1 H 1 1.41 . . 1 . . . . . . . . 4208 1
365 . 1 1 64 64 ALA HB2 H 1 1.41 . . 1 . . . . . . . . 4208 1
366 . 1 1 64 64 ALA HB3 H 1 1.41 . . 1 . . . . . . . . 4208 1
367 . 1 1 65 65 SER H H 1 9.10 . . 1 . . . . . . . . 4208 1
368 . 1 1 65 65 SER HA H 1 4.64 . . 1 . . . . . . . . 4208 1
369 . 1 1 65 65 SER HB2 H 1 4.46 . . 1 . . . . . . . . 4208 1
370 . 1 1 65 65 SER HB3 H 1 4.09 . . 1 . . . . . . . . 4208 1
371 . 1 1 66 66 ASP H H 1 9.02 . . 1 . . . . . . . . 4208 1
372 . 1 1 66 66 ASP HA H 1 4.53 . . 1 . . . . . . . . 4208 1
373 . 1 1 66 66 ASP HB2 H 1 2.78 . . 1 . . . . . . . . 4208 1
374 . 1 1 66 66 ASP HB3 H 1 2.78 . . 1 . . . . . . . . 4208 1
375 . 1 1 67 67 GLU H H 1 8.54 . . 1 . . . . . . . . 4208 1
376 . 1 1 67 67 GLU HA H 1 4.01 . . 1 . . . . . . . . 4208 1
377 . 1 1 67 67 GLU HB2 H 1 2.0 . . 1 . . . . . . . . 4208 1
378 . 1 1 67 67 GLU HB3 H 1 2.16 . . 1 . . . . . . . . 4208 1
379 . 1 1 67 67 GLU HG2 H 1 2.40 . . 1 . . . . . . . . 4208 1
380 . 1 1 67 67 GLU HG3 H 1 2.32 . . 1 . . . . . . . . 4208 1
381 . 1 1 68 68 GLU H H 1 7.85 . . 1 . . . . . . . . 4208 1
382 . 1 1 68 68 GLU HA H 1 3.83 . . 1 . . . . . . . . 4208 1
383 . 1 1 68 68 GLU HB2 H 1 2.65 . . 1 . . . . . . . . 4208 1
384 . 1 1 68 68 GLU HB3 H 1 1.97 . . 1 . . . . . . . . 4208 1
385 . 1 1 68 68 GLU HG2 H 1 2.47 . . 1 . . . . . . . . 4208 1
386 . 1 1 68 68 GLU HG3 H 1 2.32 . . 1 . . . . . . . . 4208 1
387 . 1 1 69 69 LEU H H 1 8.58 . . 1 . . . . . . . . 4208 1
388 . 1 1 69 69 LEU HA H 1 4.35 . . 1 . . . . . . . . 4208 1
389 . 1 1 69 69 LEU HB2 H 1 2.51 . . 1 . . . . . . . . 4208 1
390 . 1 1 69 69 LEU HB3 H 1 1.51 . . 1 . . . . . . . . 4208 1
391 . 1 1 69 69 LEU HD11 H 1 0.91 . . 1 . . . . . . . . 4208 1
392 . 1 1 69 69 LEU HD12 H 1 0.91 . . 1 . . . . . . . . 4208 1
393 . 1 1 69 69 LEU HD13 H 1 0.91 . . 1 . . . . . . . . 4208 1
394 . 1 1 69 69 LEU HD21 H 1 0.77 . . 1 . . . . . . . . 4208 1
395 . 1 1 69 69 LEU HD22 H 1 0.77 . . 1 . . . . . . . . 4208 1
396 . 1 1 69 69 LEU HD23 H 1 0.77 . . 1 . . . . . . . . 4208 1
397 . 1 1 70 70 LYS H H 1 8.7 . . 1 . . . . . . . . 4208 1
398 . 1 1 70 70 LYS HA H 1 3.92 . . 1 . . . . . . . . 4208 1
399 . 1 1 70 70 LYS HB2 H 1 1.85 . . 1 . . . . . . . . 4208 1
400 . 1 1 70 70 LYS HB3 H 1 1.85 . . 1 . . . . . . . . 4208 1
401 . 1 1 70 70 LYS HG2 H 1 1.45 . . 1 . . . . . . . . 4208 1
402 . 1 1 70 70 LYS HG3 H 1 0.97 . . 1 . . . . . . . . 4208 1
403 . 1 1 70 70 LYS HD2 H 1 1.35 . . 1 . . . . . . . . 4208 1
404 . 1 1 70 70 LYS HD3 H 1 1.35 . . 1 . . . . . . . . 4208 1
405 . 1 1 70 70 LYS HE2 H 1 2.52 . . 1 . . . . . . . . 4208 1
406 . 1 1 70 70 LYS HE3 H 1 2.46 . . 1 . . . . . . . . 4208 1
407 . 1 1 71 71 ALA H H 1 8.02 . . 1 . . . . . . . . 4208 1
408 . 1 1 71 71 ALA HA H 1 4.38 . . 1 . . . . . . . . 4208 1
409 . 1 1 71 71 ALA HB1 H 1 1.53 . . 1 . . . . . . . . 4208 1
410 . 1 1 71 71 ALA HB2 H 1 1.53 . . 1 . . . . . . . . 4208 1
411 . 1 1 71 71 ALA HB3 H 1 1.53 . . 1 . . . . . . . . 4208 1
412 . 1 1 72 72 LEU H H 1 8.79 . . 1 . . . . . . . . 4208 1
413 . 1 1 72 72 LEU HA H 1 4.24 . . 1 . . . . . . . . 4208 1
414 . 1 1 72 72 LEU HB2 H 1 2.56 . . 1 . . . . . . . . 4208 1
415 . 1 1 72 72 LEU HB3 H 1 1.99 . . 1 . . . . . . . . 4208 1
416 . 1 1 72 72 LEU HG H 1 1.8 . . 1 . . . . . . . . 4208 1
417 . 1 1 72 72 LEU HD11 H 1 1.57 . . 1 . . . . . . . . 4208 1
418 . 1 1 72 72 LEU HD12 H 1 1.57 . . 1 . . . . . . . . 4208 1
419 . 1 1 72 72 LEU HD13 H 1 1.57 . . 1 . . . . . . . . 4208 1
420 . 1 1 72 72 LEU HD21 H 1 1.33 . . 1 . . . . . . . . 4208 1
421 . 1 1 72 72 LEU HD22 H 1 1.33 . . 1 . . . . . . . . 4208 1
422 . 1 1 72 72 LEU HD23 H 1 1.33 . . 1 . . . . . . . . 4208 1
423 . 1 1 73 73 ALA H H 1 8.7 . . 1 . . . . . . . . 4208 1
424 . 1 1 73 73 ALA HA H 1 4.18 . . 1 . . . . . . . . 4208 1
425 . 1 1 73 73 ALA HB1 H 1 1.92 . . 1 . . . . . . . . 4208 1
426 . 1 1 73 73 ALA HB2 H 1 1.92 . . 1 . . . . . . . . 4208 1
427 . 1 1 73 73 ALA HB3 H 1 1.92 . . 1 . . . . . . . . 4208 1
428 . 1 1 74 74 ASP H H 1 8.28 . . 1 . . . . . . . . 4208 1
429 . 1 1 74 74 ASP HA H 1 4.3 . . 1 . . . . . . . . 4208 1
430 . 1 1 74 74 ASP HB2 H 1 2.84 . . 1 . . . . . . . . 4208 1
431 . 1 1 74 74 ASP HB3 H 1 2.84 . . 1 . . . . . . . . 4208 1
432 . 1 1 75 75 TYR H H 1 8.23 . . 1 . . . . . . . . 4208 1
433 . 1 1 75 75 TYR HA H 1 4.04 . . 1 . . . . . . . . 4208 1
434 . 1 1 75 75 TYR HB2 H 1 3.25 . . 1 . . . . . . . . 4208 1
435 . 1 1 75 75 TYR HB3 H 1 3.01 . . 1 . . . . . . . . 4208 1
436 . 1 1 75 75 TYR HD1 H 1 6.72 . . 1 . . . . . . . . 4208 1
437 . 1 1 75 75 TYR HD2 H 1 6.72 . . 1 . . . . . . . . 4208 1
438 . 1 1 75 75 TYR HE1 H 1 6.52 . . 1 . . . . . . . . 4208 1
439 . 1 1 75 75 TYR HE2 H 1 6.52 . . 1 . . . . . . . . 4208 1
440 . 1 1 76 76 MET H H 1 8.93 . . 1 . . . . . . . . 4208 1
441 . 1 1 76 76 MET HA H 1 3.49 . . 1 . . . . . . . . 4208 1
442 . 1 1 76 76 MET HB2 H 1 2.4 . . 1 . . . . . . . . 4208 1
443 . 1 1 76 76 MET HB3 H 1 1.69 . . 1 . . . . . . . . 4208 1
444 . 1 1 76 76 MET HG2 H 1 3.06 . . 1 . . . . . . . . 4208 1
445 . 1 1 76 76 MET HG3 H 1 1.95 . . 1 . . . . . . . . 4208 1
446 . 1 1 76 76 MET HE1 H 1 2.79 . . 1 . . . . . . . . 4208 1
447 . 1 1 76 76 MET HE2 H 1 2.79 . . 1 . . . . . . . . 4208 1
448 . 1 1 76 76 MET HE3 H 1 2.79 . . 1 . . . . . . . . 4208 1
449 . 1 1 77 77 SER H H 1 7.95 . . 1 . . . . . . . . 4208 1
450 . 1 1 77 77 SER HA H 1 4.46 . . 1 . . . . . . . . 4208 1
451 . 1 1 77 77 SER HB2 H 1 4.28 . . 1 . . . . . . . . 4208 1
452 . 1 1 77 77 SER HB3 H 1 4.05 . . 1 . . . . . . . . 4208 1
453 . 1 1 78 78 LYS H H 1 7.07 . . 1 . . . . . . . . 4208 1
454 . 1 1 78 78 LYS HA H 1 4.35 . . 1 . . . . . . . . 4208 1
455 . 1 1 78 78 LYS HB2 H 1 1.99 . . 1 . . . . . . . . 4208 1
456 . 1 1 78 78 LYS HB3 H 1 1.53 . . 1 . . . . . . . . 4208 1
457 . 1 1 78 78 LYS HG2 H 1 1.37 . . 1 . . . . . . . . 4208 1
458 . 1 1 78 78 LYS HG3 H 1 1.37 . . 1 . . . . . . . . 4208 1
459 . 1 1 78 78 LYS HD2 H 1 1.66 . . 1 . . . . . . . . 4208 1
460 . 1 1 78 78 LYS HD3 H 1 1.66 . . 1 . . . . . . . . 4208 1
461 . 1 1 78 78 LYS HE2 H 1 2.97 . . 1 . . . . . . . . 4208 1
462 . 1 1 78 78 LYS HE3 H 1 2.97 . . 1 . . . . . . . . 4208 1
463 . 1 1 79 79 LEU H H 1 6.86 . . 1 . . . . . . . . 4208 1
464 . 1 1 79 79 LEU HA H 1 3.67 . . 1 . . . . . . . . 4208 1
465 . 1 1 79 79 LEU HB2 H 1 1.45 . . 1 . . . . . . . . 4208 1
466 . 1 1 79 79 LEU HB3 H 1 1.2 . . 1 . . . . . . . . 4208 1
467 . 1 1 79 79 LEU HG H 1 1.12 . . 1 . . . . . . . . 4208 1
468 . 1 1 79 79 LEU HD11 H 1 0.38 . . 1 . . . . . . . . 4208 1
469 . 1 1 79 79 LEU HD12 H 1 0.38 . . 1 . . . . . . . . 4208 1
470 . 1 1 79 79 LEU HD13 H 1 0.38 . . 1 . . . . . . . . 4208 1
471 . 1 1 79 79 LEU HD21 H 1 0.14 . . 1 . . . . . . . . 4208 1
472 . 1 1 79 79 LEU HD22 H 1 0.14 . . 1 . . . . . . . . 4208 1
473 . 1 1 79 79 LEU HD23 H 1 0.14 . . 1 . . . . . . . . 4208 1
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