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
   stop_
save_