data_25982
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 25982
_Entry.Title
;
Peptide model of 4-stranded beta-arch.
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2016-03-05
_Entry.Accession_date 2016-03-05
_Entry.Last_release_date 2016-03-08
_Entry.Original_release_date 2016-03-08
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.2.6
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype SOLUTION
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.ORCID
_Entry_author.Entry_ID
1 Vanessa Kung . M. . . 25982
stop_
loop_
_SG_project.SG_project_ID
_SG_project.Project_name
_SG_project.Full_name_of_center
_SG_project.Initial_of_center
_SG_project.Entry_ID
1 'not applicable' 'not applicable' . 25982
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
PEPTIDE . 25982
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 25982
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 215 25982
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 . . 2017-03-02 . original BMRB . 25982
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2NBL 'BMRB Entry Tracking System' 25982
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 25982
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID .
_Citation.Full_citation .
_Citation.Title
;
A designed peptide model of early-stage amyloid structures
;
_Citation.Status 'in preparation'
_Citation.Type journal
_Citation.Journal_abbrev 'Not known'
_Citation.Journal_name_full .
_Citation.Journal_volume .
_Citation.Journal_issue .
_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 .
_Citation.Page_last .
_Citation.Year .
_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 Vanessa Kung . . . . 25982 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 25982
_Assembly.ID 1
_Assembly.Name 'Peptide model of 4-stranded beta-arch'
_Assembly.BMRB_code .
_Assembly.Number_of_components 1
_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 entity 1 $entity A . yes native no no . . . 25982 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity
_Entity.Sf_category entity
_Entity.Sf_framecode entity
_Entity.Entry_ID 25982
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name entity
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID A
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
XTEIRVXGVTIRMRXSHXFW
VQVXXKEFKHX
;
_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 yes
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 31
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method man
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 3218.846
_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 NH2 . 25982 1
2 1 THR . 25982 1
3 2 GLU . 25982 1
4 3 ILE . 25982 1
5 4 ARG . 25982 1
6 5 VAL . 25982 1
7 6 4FU . 25982 1
8 7 GLY . 25982 1
9 8 VAL . 25982 1
10 9 THR . 25982 1
11 10 ILE . 25982 1
12 11 ARG . 25982 1
13 12 MET . 25982 1
14 13 ARG . 25982 1
15 14 DAL . 25982 1
16 15 SER . 25982 1
17 16 HIS . 25982 1
18 17 DAL . 25982 1
19 18 PHE . 25982 1
20 19 TRP . 25982 1
21 20 VAL . 25982 1
22 21 GLN . 25982 1
23 22 VAL . 25982 1
24 23 DPR . 25982 1
25 24 4G6 . 25982 1
26 25 LYS . 25982 1
27 26 GLU . 25982 1
28 27 PHE . 25982 1
29 28 LYS . 25982 1
30 29 HIS . 25982 1
31 30 ACE . 25982 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
. NH2 1 1 25982 1
. THR 2 2 25982 1
. GLU 3 3 25982 1
. ILE 4 4 25982 1
. ARG 5 5 25982 1
. VAL 6 6 25982 1
. 4FU 7 7 25982 1
. GLY 8 8 25982 1
. VAL 9 9 25982 1
. THR 10 10 25982 1
. ILE 11 11 25982 1
. ARG 12 12 25982 1
. MET 13 13 25982 1
. ARG 14 14 25982 1
. DAL 15 15 25982 1
. SER 16 16 25982 1
. HIS 17 17 25982 1
. DAL 18 18 25982 1
. PHE 19 19 25982 1
. TRP 20 20 25982 1
. VAL 21 21 25982 1
. GLN 22 22 25982 1
. VAL 23 23 25982 1
. DPR 24 24 25982 1
. 4G6 25 25 25982 1
. LYS 26 26 25982 1
. GLU 27 27 25982 1
. PHE 28 28 25982 1
. LYS 29 29 25982 1
. HIS 30 30 25982 1
. ACE 31 31 25982 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 25982
_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 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 25982 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 25982
_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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 25982 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_NH2
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_NH2
_Chem_comp.Entry_ID 25982
_Chem_comp.ID NH2
_Chem_comp.Provenance PDB
_Chem_comp.Name 'AMINO GROUP'
_Chem_comp.Type NON-POLYMER
_Chem_comp.BMRB_code NH2
_Chem_comp.PDB_code NH2
_Chem_comp.Ambiguous_flag yes
_Chem_comp.Initial_date 2012-11-20
_Chem_comp.Modified_date 2012-11-20
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code NH2
_Chem_comp.Number_atoms_all 3
_Chem_comp.Number_atoms_nh 1
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1/H3N/h1H3
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'H2 N'
_Chem_comp.Formula_weight 16.023
_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 'OpenEye OEToolkits'
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 2FLY
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
InChI=1/H3N/h1H3 InChI InChI 1.02b 25982 NH2
N SMILES ACDLabs 10.04 25982 NH2
QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 25982 NH2
[NH2] SMILES CACTVS 3.341 25982 NH2
[NH2] SMILES 'OpenEye OEToolkits' 1.5.0 25982 NH2
[NH2] SMILES_CANONICAL CACTVS 3.341 25982 NH2
[NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25982 NH2
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
ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 25982 NH2
l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25982 NH2
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
N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 25982 NH2
HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 25982 NH2
HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 25982 NH2
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 N HN1 no N 1 . 25982 NH2
2 . SING N HN2 no N 2 . 25982 NH2
stop_
save_
save_chem_comp_4FU
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_4FU
_Chem_comp.Entry_ID 25982
_Chem_comp.ID 4FU
_Chem_comp.Provenance PDB
_Chem_comp.Name '(1R,2S)-cyclohexane-1,2-dicarboxylic acid'
_Chem_comp.Type NON-POLYMER
_Chem_comp.BMRB_code 4FU
_Chem_comp.PDB_code 4FU
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2015-10-24
_Chem_comp.Modified_date 2015-10-24
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code 4FU
_Chem_comp.Number_atoms_all 24
_Chem_comp.Number_atoms_nh 12
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C8 H12 O4'
_Chem_comp.Formula_weight 172.178
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details Corina
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 2N4N
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
C(=O)(O)C1C(CCCC1)C(O)=O SMILES ACDLabs 12.01 25982 4FU
C1CCC(C(C1)C(=O)O)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 25982 4FU
C1CC[C@@H]([C@@H](C1)C(=O)O)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25982 4FU
InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+ InChI InChI 1.03 25982 4FU
OC(=O)[C@@H]1CCCC[C@@H]1C(O)=O SMILES_CANONICAL CACTVS 3.385 25982 4FU
OC(=O)[CH]1CCCC[CH]1C(O)=O SMILES CACTVS 3.385 25982 4FU
QSAWQNUELGIYBC-OLQVQODUSA-N InChIKey InChI 1.03 25982 4FU
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
'(1R,2S)-cyclohexane-1,2-dicarboxylic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 25982 4FU
'(1R,2S)-cyclohexane-1,2-dicarboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25982 4FU
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
C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 13.503 . -7.127 . -7.019 . 0.635 1.296 -0.225 1 . 25982 4FU
O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 13.887 . -6.289 . -6.203 . -0.035 1.180 -1.223 2 . 25982 4FU
C8 C8 C8 C8 . C . . R 0 . . . 1 no no . . . . 12.009 . -7.403 . -7.192 . 0.490 0.304 0.900 3 . 25982 4FU
C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 11.587 . -7.112 . -8.625 . 1.831 -0.390 1.145 4 . 25982 4FU
C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 10.095 . -7.359 . -8.781 . 2.267 -1.121 -0.126 5 . 25982 4FU
C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 9.320 . -6.482 . -7.811 . 1.213 -2.165 -0.501 6 . 25982 4FU
C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . 9.740 . -6.810 . -6.387 . -0.128 -1.471 -0.746 7 . 25982 4FU
C14 C14 C14 C14 . C . . S 0 . . . 1 no no . . . . 11.227 . -6.543 . -6.212 . -0.564 -0.740 0.526 8 . 25982 4FU
C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 11.513 . -5.057 . -6.440 . -1.885 -0.057 0.285 9 . 25982 4FU
OAB OAB OAB OAB . O . . N 0 . . . 1 no no . . . . 11.678 . -4.617 . -7.576 . -1.975 1.143 0.400 10 . 25982 4FU
O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 14.191 . -7.645 . -7.588 . 1.513 2.306 -0.120 11 . 25982 4FU
H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 11.815 . -8.463 . -6.971 . 0.179 0.825 1.806 12 . 25982 4FU
H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 12.140 . -7.771 . -9.310 . 2.582 0.354 1.412 13 . 25982 4FU
HAI HAI HAI HAI . H . . N 0 . . . 1 no no . . . . 11.811 . -6.062 . -8.866 . 1.726 -1.107 1.959 14 . 25982 4FU
H112 H112 H112 H112 . H . . N 0 . . . 0 no no . . . . 9.792 . -7.120 . -9.811 . 2.372 -0.403 -0.940 15 . 25982 4FU
H111 H111 H111 H111 . H . . N 0 . . . 0 no no . . . . 9.877 . -8.416 . -8.571 . 3.222 -1.615 0.048 16 . 25982 4FU
HAG HAG HAG HAG . H . . N 0 . . . 1 no no . . . . 9.534 . -5.424 . -8.022 . 1.523 -2.686 -1.406 17 . 25982 4FU
H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 8.242 . -6.669 . -7.928 . 1.108 -2.883 0.313 18 . 25982 4FU
HAL HAL HAL HAL . H . . N 0 . . . 1 no no . . . . 9.172 . -6.182 . -5.685 . -0.023 -0.754 -1.559 19 . 25982 4FU
HAK HAK HAK HAK . H . . N 0 . . . 1 no no . . . . 9.533 . -7.870 . -6.181 . -0.879 -2.215 -1.012 20 . 25982 4FU
H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 11.521 . -6.810 . -5.186 . -0.669 -1.458 1.340 21 . 25982 4FU
O2 O2 O2 O2 . O . . N 0 . . . 1 no yes . . . . 11.568 . -4.418 . -5.632 . -2.962 -0.780 -0.058 22 . 25982 4FU
H1 H1 H1 H1 . H . . N 0 . . . 1 no yes . . . . 15.068 . -7.360 . -7.362 . 1.574 2.915 -0.868 23 . 25982 4FU
H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 11.750 . -3.537 . -5.936 . -3.788 -0.298 -0.203 24 . 25982 4FU
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 C11 C9 no N 1 . 25982 4FU
2 . SING C11 C12 no N 2 . 25982 4FU
3 . SING C9 C8 no N 3 . 25982 4FU
4 . SING C12 C13 no N 4 . 25982 4FU
5 . DOUB OAB C15 no N 5 . 25982 4FU
6 . SING C8 C7 no N 6 . 25982 4FU
7 . SING C8 C14 no N 7 . 25982 4FU
8 . DOUB C7 O7 no N 8 . 25982 4FU
9 . SING C15 C14 no N 9 . 25982 4FU
10 . SING C13 C14 no N 10 . 25982 4FU
11 . SING C7 O1 no N 11 . 25982 4FU
12 . SING C8 H8 no N 12 . 25982 4FU
13 . SING C9 H9 no N 13 . 25982 4FU
14 . SING C9 HAI no N 14 . 25982 4FU
15 . SING C11 H112 no N 15 . 25982 4FU
16 . SING C11 H111 no N 16 . 25982 4FU
17 . SING C12 HAG no N 17 . 25982 4FU
18 . SING C12 H12 no N 18 . 25982 4FU
19 . SING C13 HAL no N 19 . 25982 4FU
20 . SING C13 HAK no N 20 . 25982 4FU
21 . SING C14 H14 no N 21 . 25982 4FU
22 . SING C15 O2 no N 22 . 25982 4FU
23 . SING O1 H1 no N 23 . 25982 4FU
24 . SING O2 H2 no N 24 . 25982 4FU
stop_
save_
save_chem_comp_DAL
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_DAL
_Chem_comp.Entry_ID 25982
_Chem_comp.ID DAL
_Chem_comp.Provenance PDB
_Chem_comp.Name D-ALANINE
_Chem_comp.Type 'D-PEPTIDE LINKING'
_Chem_comp.BMRB_code DAL
_Chem_comp.PDB_code DAL
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2012-11-20
_Chem_comp.Modified_date 2012-11-20
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code A
_Chem_comp.Three_letter_code DAL
_Chem_comp.Number_atoms_all 13
_Chem_comp.Number_atoms_nh 6
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C3 H7 N O2'
_Chem_comp.Formula_weight 89.093
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 25982 DAL
C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 25982 DAL
C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25982 DAL
C[CH](N)C(O)=O SMILES CACTVS 3.341 25982 DAL
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 25982 DAL
O=C(O)C(N)C SMILES ACDLabs 10.04 25982 DAL
QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 25982 DAL
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
'(2R)-2-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25982 DAL
D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 25982 DAL
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
N N N N . N . . N 0 . . . 1 no no . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 25982 DAL
CA CA CA CA . C . . R 0 . . . 1 no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 25982 DAL
CB CB CB CB . C . . N 0 . . . 1 no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 25982 DAL
C C C C . C . . N 0 . . . 1 no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 25982 DAL
O O O O . O . . N 0 . . . 1 no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 25982 DAL
OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 25982 DAL
H H H H . H . . N 0 . . . 1 no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 25982 DAL
H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 25982 DAL
HA HA HA HA . H . . N 0 . . . 1 no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 25982 DAL
HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 25982 DAL
HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 25982 DAL
HB3 HB3 HB3 3HB . H . . N 0 . . . 1 no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 25982 DAL
HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 25982 DAL
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 N CA no N 1 . 25982 DAL
2 . SING N H no N 2 . 25982 DAL
3 . SING N H2 no N 3 . 25982 DAL
4 . SING CA CB no N 4 . 25982 DAL
5 . SING CA C no N 5 . 25982 DAL
6 . SING CA HA no N 6 . 25982 DAL
7 . SING CB HB1 no N 7 . 25982 DAL
8 . SING CB HB2 no N 8 . 25982 DAL
9 . SING CB HB3 no N 9 . 25982 DAL
10 . DOUB C O no N 10 . 25982 DAL
11 . SING C OXT no N 11 . 25982 DAL
12 . SING OXT HXT no N 12 . 25982 DAL
stop_
save_
save_chem_comp_DPR
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_DPR
_Chem_comp.Entry_ID 25982
_Chem_comp.ID DPR
_Chem_comp.Provenance PDB
_Chem_comp.Name D-PROLINE
_Chem_comp.Type 'D-PEPTIDE LINKING'
_Chem_comp.BMRB_code DPR
_Chem_comp.PDB_code DPR
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2012-11-20
_Chem_comp.Modified_date 2012-11-20
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code P
_Chem_comp.Three_letter_code DPR
_Chem_comp.Number_atoms_all 17
_Chem_comp.Number_atoms_nh 8
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C5 H9 N O2'
_Chem_comp.Formula_weight 115.130
_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 yes
_Chem_comp.Ideal_coordinates_details Corina
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site EBI
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
C1CC(NC1)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 25982 DPR
C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 25982 DPR
InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 InChI InChI 1.03 25982 DPR
O=C(O)C1NCCC1 SMILES ACDLabs 12.01 25982 DPR
OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 25982 DPR
OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 25982 DPR
ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 25982 DPR
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
'(2R)-pyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 25982 DPR
D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 25982 DPR
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
N N N N . N . . N 0 . . . 1 no no . . . . -4.206 . 7.451 . -17.843 . 0.814 0.974 0.670 1 . 25982 DPR
CA CA CA CA . C . . R 0 . . . 1 no no . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 25982 DPR
CB CB CB CB . C . . N 0 . . . 1 no no . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 25982 DPR
CG CG CG CG . C . . N 0 . . . 1 no no . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 25982 DPR
CD CD CD CD . C . . N 0 . . . 1 no no . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 25982 DPR
C C C C . C . . N 0 . . . 1 no no . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 25982 DPR
O O O O . O . . N 0 . . . 1 no no . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 25982 DPR
OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -2.393 -0.753 0.180 8 . 25982 DPR
H H H HT1 . H . . N 0 . . . 1 no yes . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 25982 DPR
HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 25982 DPR
HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 25982 DPR
HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 25982 DPR
HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 25982 DPR
HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 25982 DPR
HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 no no . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 25982 DPR
HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 no no . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 25982 DPR
HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . -3.237 -0.500 -0.219 17 . 25982 DPR
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 N CA no N 1 . 25982 DPR
2 . SING N CD no N 2 . 25982 DPR
3 . SING N H no N 3 . 25982 DPR
4 . SING CA CB no N 4 . 25982 DPR
5 . SING CA C no N 5 . 25982 DPR
6 . SING CA HA no N 6 . 25982 DPR
7 . SING CB CG no N 7 . 25982 DPR
8 . SING CB HB2 no N 8 . 25982 DPR
9 . SING CB HB3 no N 9 . 25982 DPR
10 . SING CG CD no N 10 . 25982 DPR
11 . SING CG HG2 no N 11 . 25982 DPR
12 . SING CG HG3 no N 12 . 25982 DPR
13 . SING CD HD2 no N 13 . 25982 DPR
14 . SING CD HD3 no N 14 . 25982 DPR
15 . DOUB C O no N 15 . 25982 DPR
16 . SING C OXT no N 16 . 25982 DPR
17 . SING OXT HXT no N 17 . 25982 DPR
stop_
save_
save_chem_comp_4G6
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_4G6
_Chem_comp.Entry_ID 25982
_Chem_comp.ID 4G6
_Chem_comp.Provenance PDB
_Chem_comp.Name 2-methylpropane-1,2-diamine
_Chem_comp.Type NON-POLYMER
_Chem_comp.BMRB_code 4G6
_Chem_comp.PDB_code 4G6
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2015-10-24
_Chem_comp.Modified_date 2015-10-24
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code 4G6
_Chem_comp.Number_atoms_all 18
_Chem_comp.Number_atoms_nh 6
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C4 H12 N2'
_Chem_comp.Formula_weight 88.151
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details Corina
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 2N4N
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
CC(C)(CN)N SMILES 'OpenEye OEToolkits' 1.7.6 25982 4G6
CC(C)(CN)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25982 4G6
CC(C)(N)CN SMILES ACDLabs 12.01 25982 4G6
CC(C)(N)CN SMILES CACTVS 3.385 25982 4G6
CC(C)(N)CN SMILES_CANONICAL CACTVS 3.385 25982 4G6
InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3 InChI InChI 1.03 25982 4G6
OPCJOXGBLDJWRM-UHFFFAOYSA-N InChIKey InChI 1.03 25982 4G6
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
2-methylpropane-1,2-diamine 'SYSTEMATIC NAME' ACDLabs 12.01 25982 4G6
2-methylpropane-1,2-diamine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25982 4G6
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
CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 31.302 . 8.361 . 4.609 . -0.424 1.533 0.034 1 . 25982 4G6
CAF CAF CAF CAF . C . . N 0 . . . 1 no no . . . . 30.522 . 7.293 . 3.840 . -0.439 0.004 -0.005 2 . 25982 4G6
CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 29.440 . 6.715 . 4.754 . -1.691 -0.512 0.707 3 . 25982 4G6
NAD NAD NAD NAD . N . . N 0 . . . 1 no no . . . . 31.435 . 6.244 . 3.358 . -0.449 -0.450 -1.403 4 . 25982 4G6
CAE CAE CAE CAE . C . . N 0 . . . 1 no no . . . . 29.827 . 7.957 . 2.650 . 0.807 -0.537 0.698 5 . 25982 4G6
NAC NAC NAC NAC . N . . N 0 . . . 1 no no . . . . 29.283 . 6.937 . 1.742 . 2.009 -0.042 0.014 6 . 25982 4G6
HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . 31.808 . 7.898 . 5.469 . -0.416 1.870 1.071 7 . 25982 4G6
HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 32.051 . 8.817 . 3.945 . 0.468 1.901 -0.474 8 . 25982 4G6
HAA HAA HAA HAA . H . . N 0 . . . 1 no no . . . . 30.608 . 9.136 . 4.966 . -1.311 1.919 -0.467 9 . 25982 4G6
HAF HAF HAF HAF . H . . N 0 . . . 1 no no . . . . 29.912 . 6.230 . 5.621 . -2.579 -0.126 0.206 10 . 25982 4G6
HAD HAD HAD HAD . H . . N 0 . . . 1 no no . . . . 28.782 . 7.525 . 5.101 . -1.702 -1.601 0.679 11 . 25982 4G6
HAE HAE HAE HAE . H . . N 0 . . . 1 no no . . . . 28.847 . 5.974 . 4.197 . -1.684 -0.175 1.744 12 . 25982 4G6
HAL HAL HAL HAL . H . . N 0 . . . 1 no no . . . . 31.888 . 5.812 . 4.138 . 0.334 -0.069 -1.912 13 . 25982 4G6
H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 30.915 . 5.556 . 2.852 . -0.459 -1.457 -1.456 14 . 25982 4G6
HAH HAH HAH HAH . H . . N 0 . . . 1 no no . . . . 30.554 . 8.577 . 2.105 . 0.815 -0.200 1.734 15 . 25982 4G6
HAG HAG HAG HAG . H . . N 0 . . . 1 no no . . . . 29.006 . 8.591 . 3.017 . 0.796 -1.627 0.670 16 . 25982 4G6
HAI HAI HAI HAI . H . . N 0 . . . 1 no no . . . . 28.832 . 7.384 . 0.970 . 2.011 0.966 -0.031 17 . 25982 4G6
H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 30.027 . 6.360 . 1.405 . 2.847 -0.386 0.460 18 . 25982 4G6
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 NAC CAE no N 1 . 25982 4G6
2 . SING CAE CAF no N 2 . 25982 4G6
3 . SING NAD CAF no N 3 . 25982 4G6
4 . SING CAF CAA no N 4 . 25982 4G6
5 . SING CAF CAB no N 5 . 25982 4G6
6 . SING CAA HAC no N 6 . 25982 4G6
7 . SING CAA HAB no N 7 . 25982 4G6
8 . SING CAA HAA no N 8 . 25982 4G6
9 . SING CAB HAF no N 9 . 25982 4G6
10 . SING CAB HAD no N 10 . 25982 4G6
11 . SING CAB HAE no N 11 . 25982 4G6
12 . SING NAD HAL no N 12 . 25982 4G6
13 . SING NAD H1 no N 13 . 25982 4G6
14 . SING CAE HAH no N 14 . 25982 4G6
15 . SING CAE HAG no N 15 . 25982 4G6
16 . SING NAC HAI no N 16 . 25982 4G6
17 . SING NAC H3 no N 17 . 25982 4G6
stop_
save_
save_chem_comp_ACE
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_ACE
_Chem_comp.Entry_ID 25982
_Chem_comp.ID ACE
_Chem_comp.Provenance PDB
_Chem_comp.Name 'ACETYL GROUP'
_Chem_comp.Type NON-POLYMER
_Chem_comp.BMRB_code ACE
_Chem_comp.PDB_code ACE
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2012-11-20
_Chem_comp.Modified_date 2012-11-20
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces ACU
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code ACE
_Chem_comp.Number_atoms_all 7
_Chem_comp.Number_atoms_nh 3
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C2 H4 O'
_Chem_comp.Formula_weight 44.053
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site EBI
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
CC=O SMILES CACTVS 3.341 25982 ACE
CC=O SMILES 'OpenEye OEToolkits' 1.5.0 25982 ACE
CC=O SMILES_CANONICAL CACTVS 3.341 25982 ACE
CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25982 ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 25982 ACE
InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 25982 ACE
O=CC SMILES ACDLabs 10.04 25982 ACE
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 25982 ACE
ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25982 ACE
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
C C C C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 25982 ACE
O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 25982 ACE
CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 25982 ACE
H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 25982 ACE
H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 25982 ACE
H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 25982 ACE
H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 25982 ACE
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . DOUB C O no N 1 . 25982 ACE
2 . SING C CH3 no N 2 . 25982 ACE
3 . SING C H no N 3 . 25982 ACE
4 . SING CH3 H1 no N 4 . 25982 ACE
5 . SING CH3 H2 no N 5 . 25982 ACE
6 . SING CH3 H3 no N 6 . 25982 ACE
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 25982
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '90% H2O/10% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 entity 'natural abundance' . . 1 $entity . . 2 . . mM . . . . 25982 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID 25982
_Sample_condition_list.ID 1
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 3.8 . pH 25982 1
pressure 1 . atm 25982 1
temperature 273 . K 25982 1
stop_
save_
############################
# Computer software used #
############################
save_X-PLOR_NIH
_Software.Sf_category software
_Software.Sf_framecode X-PLOR_NIH
_Software.Entry_ID 25982
_Software.ID 1
_Software.Name X-PLOR_NIH
_Software.Version 2.35
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Schwieters, Kuszewski, Tjandra and Clore' . . 25982 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 25982 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_Bruker_600_MHz
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode Bruker_600_MHz
_NMR_spectrometer.Entry_ID 25982
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 25982
_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 Bruker_600_MHz Bruker Avance . 600 . . . 25982 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 25982
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_600_MHz . . . . . . . . . . . . . . . . 25982 1
2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_600_MHz . . . . . . . . . . . . . . . . 25982 1
3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_600_MHz . . . . . . . . . . . . . . . . 25982 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference_1
_Chem_shift_reference.Entry_ID 25982
_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.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25982 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 25982
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-1H COSY' . . . 25982 1
2 '2D 1H-1H TOCSY' . . . 25982 1
3 '2D 1H-1H NOESY' . . . 25982 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 1 1 NH2 HN1 H 1 8.407 . . . . . . A 0 NH2 HN1 . 25982 1
2 . 1 1 2 2 THR HA H 1 4.354 . . . . . . A 1 THR HA . 25982 1
3 . 1 1 2 2 THR HB H 1 3.814 . . . . . . A 1 THR HB . 25982 1
4 . 1 1 2 2 THR HG21 H 1 1.201 . . . . . . A 1 THR HG21 . 25982 1
5 . 1 1 2 2 THR HG22 H 1 1.201 . . . . . . A 1 THR HG22 . 25982 1
6 . 1 1 2 2 THR HG23 H 1 1.201 . . . . . . A 1 THR HG23 . 25982 1
7 . 1 1 3 3 GLU H H 1 8.513 . . . . . . A 2 GLU H . 25982 1
8 . 1 1 3 3 GLU HA H 1 4.322 . . . . . . A 2 GLU HA . 25982 1
9 . 1 1 3 3 GLU HB2 H 1 1.646 . . . . . . A 2 GLU HB2 . 25982 1
10 . 1 1 3 3 GLU HB3 H 1 1.372 . . . . . . A 2 GLU HB3 . 25982 1
11 . 1 1 3 3 GLU HG2 H 1 2.822 . . . . . . A 2 GLU HG2 . 25982 1
12 . 1 1 3 3 GLU HG3 H 1 2.822 . . . . . . A 2 GLU HG3 . 25982 1
13 . 1 1 4 4 ILE H H 1 8.621 . . . . . . A 3 ILE H . 25982 1
14 . 1 1 4 4 ILE HA H 1 4.526 . . . . . . A 3 ILE HA . 25982 1
15 . 1 1 4 4 ILE HB H 1 2.093 . . . . . . A 3 ILE HB . 25982 1
16 . 1 1 4 4 ILE HG12 H 1 1.276 . . . . . . A 3 ILE HG12 . 25982 1
17 . 1 1 4 4 ILE HG13 H 1 1.089 . . . . . . A 3 ILE HG13 . 25982 1
18 . 1 1 4 4 ILE HG21 H 1 0.907 . . . . . . A 3 ILE HG21 . 25982 1
19 . 1 1 4 4 ILE HG22 H 1 0.907 . . . . . . A 3 ILE HG22 . 25982 1
20 . 1 1 4 4 ILE HG23 H 1 0.907 . . . . . . A 3 ILE HG23 . 25982 1
21 . 1 1 5 5 ARG H H 1 8.693 . . . . . . A 4 ARG H . 25982 1
22 . 1 1 5 5 ARG HA H 1 4.609 . . . . . . A 4 ARG HA . 25982 1
23 . 1 1 5 5 ARG HB2 H 1 1.756 . . . . . . A 4 ARG HB2 . 25982 1
24 . 1 1 5 5 ARG HB3 H 1 1.756 . . . . . . A 4 ARG HB3 . 25982 1
25 . 1 1 5 5 ARG HG2 H 1 1.542 . . . . . . A 4 ARG HG2 . 25982 1
26 . 1 1 5 5 ARG HG3 H 1 1.542 . . . . . . A 4 ARG HG3 . 25982 1
27 . 1 1 5 5 ARG HD2 H 1 3.079 . . . . . . A 4 ARG HD2 . 25982 1
28 . 1 1 5 5 ARG HD3 H 1 3.079 . . . . . . A 4 ARG HD3 . 25982 1
29 . 1 1 5 5 ARG HE H 1 7.215 . . . . . . A 4 ARG HE . 25982 1
30 . 1 1 6 6 VAL H H 1 8.375 . . . . . . A 5 VAL H . 25982 1
31 . 1 1 6 6 VAL HA H 1 4.373 . . . . . . A 5 VAL HA . 25982 1
32 . 1 1 6 6 VAL HG11 H 1 0.865 . . . . . . A 5 VAL HG11 . 25982 1
33 . 1 1 6 6 VAL HG12 H 1 0.865 . . . . . . A 5 VAL HG12 . 25982 1
34 . 1 1 6 6 VAL HG13 H 1 0.865 . . . . . . A 5 VAL HG13 . 25982 1
35 . 1 1 6 6 VAL HG21 H 1 0.865 . . . . . . A 5 VAL HG21 . 25982 1
36 . 1 1 6 6 VAL HG22 H 1 0.865 . . . . . . A 5 VAL HG22 . 25982 1
37 . 1 1 6 6 VAL HG23 H 1 0.865 . . . . . . A 5 VAL HG23 . 25982 1
38 . 1 1 7 7 4FU HA1 H 1 2.619 . . . . . . . 6 4FU HA1 . 25982 1
39 . 1 1 7 7 4FU HA2 H 1 3.074 . . . . . . . 6 4FU HA2 . 25982 1
40 . 1 1 7 7 4FU HB11 H 1 1.811 . . . . . . . 6 4FU HB11 . 25982 1
41 . 1 1 7 7 4FU HB12 H 1 1.938 . . . . . . . 6 4FU HB12 . 25982 1
42 . 1 1 7 7 4FU HB21 H 1 2.074 . . . . . . . 6 4FU HB21 . 25982 1
43 . 1 1 7 7 4FU HG12 H 1 2.610 . . . . . . . 6 4FU HG12 . 25982 1
44 . 1 1 7 7 4FU HG21 H 1 1.394 . . . . . . . 6 4FU HG21 . 25982 1
45 . 1 1 8 8 GLY H H 1 8.197 . . . . . . A 7 GLY H . 25982 1
46 . 1 1 8 8 GLY HA2 H 1 4.031 . . . . . . A 7 GLY HA2 . 25982 1
47 . 1 1 8 8 GLY HA3 H 1 3.837 . . . . . . A 7 GLY HA3 . 25982 1
48 . 1 1 9 9 VAL H H 1 8.123 . . . . . . A 8 VAL H . 25982 1
49 . 1 1 9 9 VAL HA H 1 4.213 . . . . . . A 8 VAL HA . 25982 1
50 . 1 1 9 9 VAL HB H 1 2.186 . . . . . . A 8 VAL HB . 25982 1
51 . 1 1 9 9 VAL HG11 H 1 0.947 . . . . . . A 8 VAL HG11 . 25982 1
52 . 1 1 9 9 VAL HG12 H 1 0.947 . . . . . . A 8 VAL HG12 . 25982 1
53 . 1 1 9 9 VAL HG13 H 1 0.947 . . . . . . A 8 VAL HG13 . 25982 1
54 . 1 1 9 9 VAL HG21 H 1 0.947 . . . . . . A 8 VAL HG21 . 25982 1
55 . 1 1 9 9 VAL HG22 H 1 0.947 . . . . . . A 8 VAL HG22 . 25982 1
56 . 1 1 9 9 VAL HG23 H 1 0.947 . . . . . . A 8 VAL HG23 . 25982 1
57 . 1 1 10 10 THR H H 1 8.680 . . . . . . A 9 THR H . 25982 1
58 . 1 1 10 10 THR HA H 1 4.805 . . . . . . A 9 THR HA . 25982 1
59 . 1 1 10 10 THR HB H 1 4.019 . . . . . . A 9 THR HB . 25982 1
60 . 1 1 10 10 THR HG21 H 1 1.081 . . . . . . A 9 THR HG21 . 25982 1
61 . 1 1 10 10 THR HG22 H 1 1.081 . . . . . . A 9 THR HG22 . 25982 1
62 . 1 1 10 10 THR HG23 H 1 1.081 . . . . . . A 9 THR HG23 . 25982 1
63 . 1 1 11 11 ILE H H 1 8.812 . . . . . . A 10 ILE H . 25982 1
64 . 1 1 11 11 ILE HA H 1 4.360 . . . . . . A 10 ILE HA . 25982 1
65 . 1 1 11 11 ILE HB H 1 1.786 . . . . . . A 10 ILE HB . 25982 1
66 . 1 1 11 11 ILE HG21 H 1 0.816 . . . . . . A 10 ILE HG21 . 25982 1
67 . 1 1 11 11 ILE HG22 H 1 0.816 . . . . . . A 10 ILE HG22 . 25982 1
68 . 1 1 11 11 ILE HG23 H 1 0.816 . . . . . . A 10 ILE HG23 . 25982 1
69 . 1 1 12 12 ARG H H 1 8.549 . . . . . . A 11 ARG H . 25982 1
70 . 1 1 12 12 ARG HA H 1 4.385 . . . . . . A 11 ARG HA . 25982 1
71 . 1 1 12 12 ARG HB2 H 1 1.778 . . . . . . A 11 ARG HB2 . 25982 1
72 . 1 1 12 12 ARG HB3 H 1 1.778 . . . . . . A 11 ARG HB3 . 25982 1
73 . 1 1 12 12 ARG HG2 H 1 1.541 . . . . . . A 11 ARG HG2 . 25982 1
74 . 1 1 12 12 ARG HG3 H 1 1.541 . . . . . . A 11 ARG HG3 . 25982 1
75 . 1 1 12 12 ARG HD2 H 1 3.127 . . . . . . A 11 ARG HD2 . 25982 1
76 . 1 1 12 12 ARG HD3 H 1 3.127 . . . . . . A 11 ARG HD3 . 25982 1
77 . 1 1 12 12 ARG HE H 1 7.250 . . . . . . A 11 ARG HE . 25982 1
78 . 1 1 12 12 ARG HH11 H 1 7.114 . . . . . . A 11 ARG HH11 . 25982 1
79 . 1 1 12 12 ARG HH12 H 1 7.114 . . . . . . A 11 ARG HH12 . 25982 1
80 . 1 1 12 12 ARG HH21 H 1 7.114 . . . . . . A 11 ARG HH21 . 25982 1
81 . 1 1 12 12 ARG HH22 H 1 7.114 . . . . . . A 11 ARG HH22 . 25982 1
82 . 1 1 13 13 MET H H 1 8.848 . . . . . . A 12 MET H . 25982 1
83 . 1 1 13 13 MET HA H 1 4.551 . . . . . . A 12 MET HA . 25982 1
84 . 1 1 13 13 MET HB2 H 1 2.085 . . . . . . A 12 MET HB2 . 25982 1
85 . 1 1 13 13 MET HB3 H 1 1.898 . . . . . . A 12 MET HB3 . 25982 1
86 . 1 1 13 13 MET HG2 H 1 2.314 . . . . . . A 12 MET HG2 . 25982 1
87 . 1 1 13 13 MET HG3 H 1 2.314 . . . . . . A 12 MET HG3 . 25982 1
88 . 1 1 14 14 ARG H H 1 8.359 . . . . . . A 13 ARG H . 25982 1
89 . 1 1 14 14 ARG HA H 1 4.201 . . . . . . A 13 ARG HA . 25982 1
90 . 1 1 14 14 ARG HB2 H 1 1.155 . . . . . . A 13 ARG HB2 . 25982 1
91 . 1 1 14 14 ARG HB3 H 1 1.155 . . . . . . A 13 ARG HB3 . 25982 1
92 . 1 1 14 14 ARG HG2 H 1 1.468 . . . . . . A 13 ARG HG2 . 25982 1
93 . 1 1 14 14 ARG HG3 H 1 1.468 . . . . . . A 13 ARG HG3 . 25982 1
94 . 1 1 14 14 ARG HD2 H 1 2.829 . . . . . . A 13 ARG HD2 . 25982 1
95 . 1 1 14 14 ARG HD3 H 1 2.829 . . . . . . A 13 ARG HD3 . 25982 1
96 . 1 1 14 14 ARG HE H 1 7.542 . . . . . . A 13 ARG HE . 25982 1
97 . 1 1 15 15 DAL H H 1 8.444 . . . . . . A 14 DAL H . 25982 1
98 . 1 1 15 15 DAL HA H 1 4.341 . . . . . . A 14 DAL HA . 25982 1
99 . 1 1 15 15 DAL HB1 H 1 1.216 . . . . . . A 14 DAL HB1 . 25982 1
100 . 1 1 15 15 DAL HB2 H 1 1.216 . . . . . . A 14 DAL HB2 . 25982 1
101 . 1 1 15 15 DAL HB3 H 1 1.216 . . . . . . A 14 DAL HB3 . 25982 1
102 . 1 1 16 16 SER H H 1 8.407 . . . . . . A 15 SER H . 25982 1
103 . 1 1 16 16 SER HA H 1 4.336 . . . . . . A 15 SER HA . 25982 1
104 . 1 1 16 16 SER HB2 H 1 3.792 . . . . . . A 15 SER HB2 . 25982 1
105 . 1 1 16 16 SER HB3 H 1 3.792 . . . . . . A 15 SER HB3 . 25982 1
106 . 1 1 17 17 HIS H H 1 8.657 . . . . . . A 16 HIS H . 25982 1
107 . 1 1 17 17 HIS HA H 1 4.666 . . . . . . A 16 HIS HA . 25982 1
108 . 1 1 17 17 HIS HB2 H 1 3.308 . . . . . . A 16 HIS HB2 . 25982 1
109 . 1 1 17 17 HIS HB3 H 1 3.203 . . . . . . A 16 HIS HB3 . 25982 1
110 . 1 1 17 17 HIS HD2 H 1 7.271 . . . . . . A 16 HIS HD2 . 25982 1
111 . 1 1 17 17 HIS HE1 H 1 8.566 . . . . . . A 16 HIS HE1 . 25982 1
112 . 1 1 18 18 DAL H H 1 8.184 . . . . . . A 17 DAL H . 25982 1
113 . 1 1 18 18 DAL HA H 1 4.233 . . . . . . A 17 DAL HA . 25982 1
114 . 1 1 18 18 DAL HB1 H 1 1.120 . . . . . . A 17 DAL HB1 . 25982 1
115 . 1 1 18 18 DAL HB2 H 1 1.120 . . . . . . A 17 DAL HB2 . 25982 1
116 . 1 1 18 18 DAL HB3 H 1 1.120 . . . . . . A 17 DAL HB3 . 25982 1
117 . 1 1 19 19 PHE H H 1 8.317 . . . . . . A 18 PHE H . 25982 1
118 . 1 1 19 19 PHE HA H 1 4.777 . . . . . . A 18 PHE HA . 25982 1
119 . 1 1 19 19 PHE HB2 H 1 3.088 . . . . . . A 18 PHE HB2 . 25982 1
120 . 1 1 19 19 PHE HB3 H 1 2.880 . . . . . . A 18 PHE HB3 . 25982 1
121 . 1 1 19 19 PHE HD1 H 1 7.301 . . . . . . A 18 PHE HD1 . 25982 1
122 . 1 1 19 19 PHE HD2 H 1 7.301 . . . . . . A 18 PHE HD2 . 25982 1
123 . 1 1 19 19 PHE HE1 H 1 7.752 . . . . . . A 18 PHE HE1 . 25982 1
124 . 1 1 19 19 PHE HE2 H 1 7.752 . . . . . . A 18 PHE HE2 . 25982 1
125 . 1 1 19 19 PHE HZ H 1 7.611 . . . . . . A 18 PHE HZ . 25982 1
126 . 1 1 20 20 TRP H H 1 8.450 . . . . . . A 19 TRP H . 25982 1
127 . 1 1 20 20 TRP HA H 1 4.726 . . . . . . A 19 TRP HA . 25982 1
128 . 1 1 20 20 TRP HB2 H 1 3.111 . . . . . . A 19 TRP HB2 . 25982 1
129 . 1 1 20 20 TRP HB3 H 1 2.911 . . . . . . A 19 TRP HB3 . 25982 1
130 . 1 1 20 20 TRP HD1 H 1 7.107 . . . . . . A 19 TRP HD1 . 25982 1
131 . 1 1 20 20 TRP HE1 H 1 10.085 . . . . . . A 19 TRP HE1 . 25982 1
132 . 1 1 20 20 TRP HE3 H 1 7.560 . . . . . . A 19 TRP HE3 . 25982 1
133 . 1 1 20 20 TRP HZ2 H 1 7.045 . . . . . . A 19 TRP HZ2 . 25982 1
134 . 1 1 20 20 TRP HZ3 H 1 7.166 . . . . . . A 19 TRP HZ3 . 25982 1
135 . 1 1 20 20 TRP HH2 H 1 7.425 . . . . . . A 19 TRP HH2 . 25982 1
136 . 1 1 21 21 VAL H H 1 8.284 . . . . . . A 20 VAL H . 25982 1
137 . 1 1 21 21 VAL HA H 1 4.090 . . . . . . A 20 VAL HA . 25982 1
138 . 1 1 21 21 VAL HB H 1 1.927 . . . . . . A 20 VAL HB . 25982 1
139 . 1 1 21 21 VAL HG11 H 1 0.869 . . . . . . A 20 VAL HG11 . 25982 1
140 . 1 1 21 21 VAL HG12 H 1 0.869 . . . . . . A 20 VAL HG12 . 25982 1
141 . 1 1 21 21 VAL HG13 H 1 0.869 . . . . . . A 20 VAL HG13 . 25982 1
142 . 1 1 21 21 VAL HG21 H 1 0.869 . . . . . . A 20 VAL HG21 . 25982 1
143 . 1 1 21 21 VAL HG22 H 1 0.869 . . . . . . A 20 VAL HG22 . 25982 1
144 . 1 1 21 21 VAL HG23 H 1 0.869 . . . . . . A 20 VAL HG23 . 25982 1
145 . 1 1 22 22 GLN H H 1 8.579 . . . . . . A 21 GLN H . 25982 1
146 . 1 1 22 22 GLN HA H 1 4.319 . . . . . . A 21 GLN HA . 25982 1
147 . 1 1 22 22 GLN HB2 H 1 2.240 . . . . . . A 21 GLN HB2 . 25982 1
148 . 1 1 22 22 GLN HB3 H 1 1.947 . . . . . . A 21 GLN HB3 . 25982 1
149 . 1 1 22 22 GLN HG2 H 1 3.366 . . . . . . A 21 GLN HG2 . 25982 1
150 . 1 1 22 22 GLN HG3 H 1 3.366 . . . . . . A 21 GLN HG3 . 25982 1
151 . 1 1 22 22 GLN HE21 H 1 7.187 . . . . . . A 21 GLN HE21 . 25982 1
152 . 1 1 22 22 GLN HE22 H 1 7.858 . . . . . . A 21 GLN HE22 . 25982 1
153 . 1 1 23 23 VAL H H 1 7.985 . . . . . . A 22 VAL H . 25982 1
154 . 1 1 23 23 VAL HA H 1 4.402 . . . . . . A 22 VAL HA . 25982 1
155 . 1 1 23 23 VAL HB H 1 1.948 . . . . . . A 22 VAL HB . 25982 1
156 . 1 1 23 23 VAL HG11 H 1 0.834 . . . . . . A 22 VAL HG11 . 25982 1
157 . 1 1 23 23 VAL HG12 H 1 0.834 . . . . . . A 22 VAL HG12 . 25982 1
158 . 1 1 23 23 VAL HG13 H 1 0.834 . . . . . . A 22 VAL HG13 . 25982 1
159 . 1 1 23 23 VAL HG21 H 1 0.834 . . . . . . A 22 VAL HG21 . 25982 1
160 . 1 1 23 23 VAL HG22 H 1 0.834 . . . . . . A 22 VAL HG22 . 25982 1
161 . 1 1 23 23 VAL HG23 H 1 0.834 . . . . . . A 22 VAL HG23 . 25982 1
162 . 1 1 24 24 DPR HA H 1 4.279 . . . . . . A 23 DPR HA . 25982 1
163 . 1 1 24 24 DPR HB2 H 1 2.242 . . . . . . A 23 DPR HB2 . 25982 1
164 . 1 1 24 24 DPR HB3 H 1 2.242 . . . . . . A 23 DPR HB3 . 25982 1
165 . 1 1 24 24 DPR HD2 H 1 3.794 . . . . . . A 23 DPR HD2 . 25982 1
166 . 1 1 24 24 DPR HD3 H 1 3.794 . . . . . . A 23 DPR HD3 . 25982 1
167 . 1 1 24 24 DPR HG2 H 1 2.019 . . . . . . A 23 DPR HG2 . 25982 1
168 . 1 1 24 24 DPR HG3 H 1 2.019 . . . . . . A 23 DPR HG3 . 25982 1
169 . 1 1 25 25 4G6 HA2 H 1 3.565 . . . . . . . 24 4G6 HA2 . 25982 1
170 . 1 1 25 25 4G6 HA3 H 1 3.505 . . . . . . . 24 4G6 HA3 . 25982 1
171 . 1 1 25 25 4G6 HM H 1 1.289 . . . . . . . 24 4G6 HM . 25982 1
172 . 1 1 25 25 4G6 HN H 1 8.064 . . . . . . . 24 4G6 HN . 25982 1
173 . 1 1 26 26 LYS H H 1 8.620 . . . . . . A 25 LYS H . 25982 1
174 . 1 1 26 26 LYS HA H 1 4.477 . . . . . . A 25 LYS HA . 25982 1
175 . 1 1 26 26 LYS HB2 H 1 2.429 . . . . . . A 25 LYS HB2 . 25982 1
176 . 1 1 26 26 LYS HB3 H 1 2.013 . . . . . . A 25 LYS HB3 . 25982 1
177 . 1 1 26 26 LYS HG2 H 1 1.515 . . . . . . A 25 LYS HG2 . 25982 1
178 . 1 1 26 26 LYS HG3 H 1 1.515 . . . . . . A 25 LYS HG3 . 25982 1
179 . 1 1 26 26 LYS HD2 H 1 1.757 . . . . . . A 25 LYS HD2 . 25982 1
180 . 1 1 26 26 LYS HD3 H 1 1.757 . . . . . . A 25 LYS HD3 . 25982 1
181 . 1 1 26 26 LYS HE2 H 1 3.013 . . . . . . A 25 LYS HE2 . 25982 1
182 . 1 1 26 26 LYS HE3 H 1 3.013 . . . . . . A 25 LYS HE3 . 25982 1
183 . 1 1 26 26 LYS HZ1 H 1 7.637 . . . . . . A 25 LYS HZ1 . 25982 1
184 . 1 1 26 26 LYS HZ2 H 1 7.637 . . . . . . A 25 LYS HZ2 . 25982 1
185 . 1 1 26 26 LYS HZ3 H 1 7.637 . . . . . . A 25 LYS HZ3 . 25982 1
186 . 1 1 27 27 GLU H H 1 8.555 . . . . . . A 26 GLU H . 25982 1
187 . 1 1 27 27 GLU HA H 1 4.514 . . . . . . A 26 GLU HA . 25982 1
188 . 1 1 28 28 PHE H H 1 8.489 . . . . . . A 27 PHE H . 25982 1
189 . 1 1 28 28 PHE HA H 1 4.540 . . . . . . A 27 PHE HA . 25982 1
190 . 1 1 28 28 PHE HB2 H 1 2.989 . . . . . . A 27 PHE HB2 . 25982 1
191 . 1 1 28 28 PHE HB3 H 1 2.989 . . . . . . A 27 PHE HB3 . 25982 1
192 . 1 1 28 28 PHE HD1 H 1 6.495 . . . . . . A 27 PHE HD1 . 25982 1
193 . 1 1 28 28 PHE HD2 H 1 6.495 . . . . . . A 27 PHE HD2 . 25982 1
194 . 1 1 28 28 PHE HE1 H 1 7.252 . . . . . . A 27 PHE HE1 . 25982 1
195 . 1 1 28 28 PHE HE2 H 1 7.252 . . . . . . A 27 PHE HE2 . 25982 1
196 . 1 1 28 28 PHE HZ H 1 7.047 . . . . . . A 27 PHE HZ . 25982 1
197 . 1 1 29 29 LYS H H 1 8.576 . . . . . . A 28 LYS H . 25982 1
198 . 1 1 29 29 LYS HA H 1 4.467 . . . . . . A 28 LYS HA . 25982 1
199 . 1 1 29 29 LYS HB2 H 1 1.845 . . . . . . A 28 LYS HB2 . 25982 1
200 . 1 1 29 29 LYS HB3 H 1 1.845 . . . . . . A 28 LYS HB3 . 25982 1
201 . 1 1 29 29 LYS HG2 H 1 1.417 . . . . . . A 28 LYS HG2 . 25982 1
202 . 1 1 29 29 LYS HG3 H 1 1.417 . . . . . . A 28 LYS HG3 . 25982 1
203 . 1 1 29 29 LYS HD2 H 1 1.730 . . . . . . A 28 LYS HD2 . 25982 1
204 . 1 1 29 29 LYS HD3 H 1 1.534 . . . . . . A 28 LYS HD3 . 25982 1
205 . 1 1 29 29 LYS HE2 H 1 3.017 . . . . . . A 28 LYS HE2 . 25982 1
206 . 1 1 29 29 LYS HE3 H 1 3.017 . . . . . . A 28 LYS HE3 . 25982 1
207 . 1 1 30 30 HIS H H 1 8.441 . . . . . . A 29 HIS H . 25982 1
208 . 1 1 30 30 HIS HA H 1 4.908 . . . . . . A 29 HIS HA . 25982 1
209 . 1 1 30 30 HIS HB2 H 1 3.091 . . . . . . A 29 HIS HB2 . 25982 1
210 . 1 1 30 30 HIS HB3 H 1 2.959 . . . . . . A 29 HIS HB3 . 25982 1
211 . 1 1 30 30 HIS HD2 H 1 7.128 . . . . . . A 29 HIS HD2 . 25982 1
212 . 1 1 30 30 HIS HE1 H 1 8.513 . . . . . . A 29 HIS HE1 . 25982 1
213 . 1 1 31 31 ACE H1 H 1 1.776 . . . . . . . 30 ACE HA . 25982 1
214 . 1 1 31 31 ACE H2 H 1 1.776 . . . . . . . 30 ACE HA . 25982 1
215 . 1 1 31 31 ACE H3 H 1 1.776 . . . . . . . 30 ACE HA . 25982 1
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