data_c30347_6b35
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID c30347_6b35
_Entry.Title
;
NMR ensemble of Tyrocidine A analogue AC3.27
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2017-09-20
_Entry.Accession_date 2017-09-20
_Entry.Last_release_date 2017-10-23
_Entry.Original_release_date 2017-10-23
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.0.10
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype SOLUTION
_Entry.Source_data_format .
_Entry.Source_data_format_version .
_Entry.Generated_software_name .
_Entry.Generated_software_version .
_Entry.Generated_software_ID .
_Entry.Generated_software_label .
_Entry.Generated_date .
_Entry.DOI .
_Entry.UUID .
_Entry.Related_coordinate_file_name .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.ORCID
_Entry_author.Entry_ID
1 A. Cameron A. J. . . c30347_6b35
2 P. Ewdards P. J.B. . . c30347_6b35
3 E. Harjes E. . . . c30347_6b35
4 V. Sarojini V. . . . c30347_6b35
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'ANTIMICROBIAL PROTEIN' . c30347_6b35
'Tyrocidine A Antimicrobial peptide AMP Cyclic peptide 2-aminobenzoic acid 2-Abz Anthranilic acid' . c30347_6b35
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 c30347_6b35
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 68 c30347_6b35
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 . . 2017-11-29 . original BMRB . c30347_6b35
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 6B35 'BMRB Entry Tracking System' c30347_6b35
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID c30347_6b35
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 29140694
_Citation.Full_citation .
_Citation.Title
;
Tyrocidine A Analogues Bearing the Planar d-Phe-2-Abz Turn Motif: How Conformation Impacts Bioactivity
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Med. Chem.'
_Citation.Journal_name_full .
_Citation.Journal_volume .
_Citation.Journal_issue .
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD 0353
_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 2017
_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 A. Cameron A. J. . . c30347_6b35 1
2 P. Ewdards P. J.B. . . c30347_6b35 1
3 E. Harjes E. . . . c30347_6b35 1
4 V. Sarojini V. . . . c30347_6b35 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID c30347_6b35
_Assembly.ID 1
_Assembly.Name D-PHE-ABZ-PHE-D-PHE-ASN-LYS-TYR-VAL-ORN-LEU
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 entity_1 1 $entity_1 A A yes . . . . . . c30347_6b35 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID c30347_6b35
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name entity_1
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID A
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
XXFXNKYVXL
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer yes
_Entity.Nstd_chirality .
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 10
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method syn
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 1311.548
_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 . DPN . c30347_6b35 1
2 . BE2 . c30347_6b35 1
3 . PHE . c30347_6b35 1
4 . DPN . c30347_6b35 1
5 . ASN . c30347_6b35 1
6 . LYS . c30347_6b35 1
7 . TYR . c30347_6b35 1
8 . VAL . c30347_6b35 1
9 . ORN . c30347_6b35 1
10 . LEU . c30347_6b35 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
. DPN 1 1 c30347_6b35 1
. BE2 2 2 c30347_6b35 1
. PHE 3 3 c30347_6b35 1
. DPN 4 4 c30347_6b35 1
. ASN 5 5 c30347_6b35 1
. LYS 6 6 c30347_6b35 1
. TYR 7 7 c30347_6b35 1
. VAL 8 8 c30347_6b35 1
. ORN 9 9 c30347_6b35 1
. LEU 10 10 c30347_6b35 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 c30347_6b35
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Details
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $entity_1 . 1393 organism . 'Brevibacillus brevis' 'Brevibacillus brevis' . . Bacteria . Brevibacillus brevis . . . . . . . . . . . . . c30347_6b35 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 c30347_6b35
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Details
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . 'Synthetic analogue of tyrocidine A. Sequence is altered at 2 positions relative to natural product.' c30347_6b35 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_BE2
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_BE2
_Chem_comp.Entry_ID c30347_6b35
_Chem_comp.ID BE2
_Chem_comp.Provenance PDB
_Chem_comp.Name '2-AMINOBENZOIC ACID'
_Chem_comp.Type 'L-PEPTIDE LINKING'
_Chem_comp.BMRB_code BE2
_Chem_comp.PDB_code BE2
_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 6AB
_Chem_comp.One_letter_code X
_Chem_comp.Three_letter_code BE2
_Chem_comp.Number_atoms_all 17
_Chem_comp.Number_atoms_nh 10
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
_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 yes
_Chem_comp.Formula 'C7 H7 N O2'
_Chem_comp.Formula_weight 137.136
_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 1AN9
_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
InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) InChI InChI 1.03 c30347_6b35 BE2
Nc1ccccc1C(O)=O SMILES CACTVS 3.341 c30347_6b35 BE2
Nc1ccccc1C(O)=O SMILES_CANONICAL CACTVS 3.341 c30347_6b35 BE2
O=C(O)c1ccccc1N SMILES ACDLabs 10.04 c30347_6b35 BE2
RWZYAGGXGHYGMB-UHFFFAOYSA-N InChIKey InChI 1.03 c30347_6b35 BE2
c1ccc(c(c1)C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 c30347_6b35 BE2
c1ccc(c(c1)C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 c30347_6b35 BE2
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-aminobenzoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 c30347_6b35 BE2
'2-aminobenzoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 c30347_6b35 BE2
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 . . . . 38.987 . 36.978 . 63.846 . -0.224 -0.008 -1.631 1 . c30347_6b35 BE2
O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 39.642 . 37.073 . 62.793 . 0.834 -0.093 -2.221 2 . c30347_6b35 BE2
O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 38.881 . 35.895 . 64.445 . -1.376 0.082 -2.324 3 . c30347_6b35 BE2
C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . 38.309 . 38.226 . 64.420 . -0.248 -0.004 -0.158 4 . c30347_6b35 BE2
C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 38.108 . 38.409 . 65.834 . 0.952 0.015 0.567 5 . c30347_6b35 BE2
C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 37.487 . 39.556 . 66.306 . 0.915 0.019 1.956 6 . c30347_6b35 BE2
N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 38.451 . 37.479 . 66.682 . 2.170 0.036 -0.098 7 . c30347_6b35 BE2
C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 37.062 . 40.529 . 65.415 . -0.295 -0.001 2.616 8 . c30347_6b35 BE2
C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 37.254 . 40.360 . 64.041 . -1.483 -0.026 1.902 9 . c30347_6b35 BE2
C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 37.873 . 39.216 . 63.551 . -1.468 -0.031 0.525 10 . c30347_6b35 BE2
HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 38.380 . 35.822 . 65.249 . -1.361 0.079 -3.291 11 . c30347_6b35 BE2
H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 37.331 . 39.694 . 67.389 . 1.836 0.039 2.520 12 . c30347_6b35 BE2
HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 38.308 . 37.608 . 67.683 . 2.995 0.139 0.402 13 . c30347_6b35 BE2
HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . 39.433 . 37.253 . 66.526 . 2.197 -0.055 -1.063 14 . c30347_6b35 BE2
H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 36.570 . 41.438 . 65.799 . -0.318 0.001 3.696 15 . c30347_6b35 BE2
H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 36.913 . 41.137 . 63.336 . -2.426 -0.043 2.428 16 . c30347_6b35 BE2
H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 38.019 . 39.092 . 62.464 . -2.396 -0.051 -0.026 17 . c30347_6b35 BE2
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 O1 no N 1 . c30347_6b35 BE2
2 . SING C O2 no N 2 . c30347_6b35 BE2
3 . SING C C1 no N 3 . c30347_6b35 BE2
4 . SING O2 HO2 no N 4 . c30347_6b35 BE2
5 . DOUB C1 C2 yes N 5 . c30347_6b35 BE2
6 . SING C1 C6 yes N 6 . c30347_6b35 BE2
7 . SING C2 C3 yes N 7 . c30347_6b35 BE2
8 . SING C2 N2 no N 8 . c30347_6b35 BE2
9 . DOUB C3 C4 yes N 9 . c30347_6b35 BE2
10 . SING C3 H3 no N 10 . c30347_6b35 BE2
11 . SING N2 HN21 no N 11 . c30347_6b35 BE2
12 . SING N2 HN22 no N 12 . c30347_6b35 BE2
13 . SING C4 C5 yes N 13 . c30347_6b35 BE2
14 . SING C4 H4 no N 14 . c30347_6b35 BE2
15 . DOUB C5 C6 yes N 15 . c30347_6b35 BE2
16 . SING C5 H5 no N 16 . c30347_6b35 BE2
17 . SING C6 H6 no N 17 . c30347_6b35 BE2
stop_
save_
save_chem_comp_DPN
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_DPN
_Chem_comp.Entry_ID c30347_6b35
_Chem_comp.ID DPN
_Chem_comp.Provenance PDB
_Chem_comp.Name D-PHENYLALANINE
_Chem_comp.Type 'D-PEPTIDE LINKING'
_Chem_comp.BMRB_code DPN
_Chem_comp.PDB_code DPN
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2013-02-06
_Chem_comp.Modified_date 2013-02-06
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code F
_Chem_comp.Three_letter_code DPN
_Chem_comp.Number_atoms_all 23
_Chem_comp.Number_atoms_nh 12
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/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 yes
_Chem_comp.Formula 'C9 H11 N O2'
_Chem_comp.Formula_weight 165.189
_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 .
_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
COLNVLDHVKWLRT-MRVPVSSYSA-N InChIKey InChI 1.03 c30347_6b35 DPN
InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 InChI InChI 1.03 c30347_6b35 DPN
N[C@H](Cc1ccccc1)C(O)=O SMILES_CANONICAL CACTVS 3.370 c30347_6b35 DPN
N[CH](Cc1ccccc1)C(O)=O SMILES CACTVS 3.370 c30347_6b35 DPN
O=C(O)C(N)Cc1ccccc1 SMILES ACDLabs 12.01 c30347_6b35 DPN
c1ccc(cc1)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 c30347_6b35 DPN
c1ccc(cc1)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 c30347_6b35 DPN
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-azanyl-3-phenyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 c30347_6b35 DPN
D-phenylalanine 'SYSTEMATIC NAME' ACDLabs 12.01 c30347_6b35 DPN
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 . . . . 34.692 . 5.147 . 11.886 . -1.074 1.447 0.824 1 . c30347_6b35 DPN
CA CA CA CA . C . . R 0 . . . 1 no no . . . . 34.648 . 5.692 . 10.509 . -1.289 0.054 0.411 2 . c30347_6b35 DPN
C C C C . C . . N 0 . . . 1 no no . . . . 33.882 . 7.017 . 10.467 . -2.740 -0.147 0.057 3 . c30347_6b35 DPN
O O O O . O . . N 0 . . . 1 no no . . . . 33.561 . 7.596 . 11.514 . -3.434 0.805 -0.213 4 . c30347_6b35 DPN
OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 33.600 . 7.485 . 9.254 . -3.263 -1.383 0.041 5 . c30347_6b35 DPN
CB CB CB CB . C . . N 0 . . . 1 no no . . . . 36.067 . 5.886 . 9.998 . -0.419 -0.257 -0.809 6 . c30347_6b35 DPN
CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 36.930 . 6.703 . 10.909 . 1.035 -0.176 -0.422 7 . c30347_6b35 DPN
CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 37.767 . 6.083 . 11.827 . 1.690 -1.300 0.042 8 . c30347_6b35 DPN
CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 36.921 . 8.095 . 10.838 . 1.715 1.023 -0.537 9 . c30347_6b35 DPN
CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 38.584 . 6.833 . 12.661 . 3.024 -1.226 0.397 10 . c30347_6b35 DPN
CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 37.732 . 8.857 . 11.666 . 3.049 1.097 -0.183 11 . c30347_6b35 DPN
CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 38.566 . 8.224 . 12.578 . 3.703 -0.027 0.287 12 . c30347_6b35 DPN
H H H H . H . . N 0 . . . 1 no no . . . . 35.196 . 4.284 . 11.887 . -1.317 2.086 0.082 13 . c30347_6b35 DPN
H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 35.149 . 5.801 . 12.489 . -1.589 1.658 1.666 14 . c30347_6b35 DPN
HA HA HA HA . H . . N 0 . . . 1 no no . . . . 34.135 . 4.973 . 9.854 . -1.019 -0.614 1.229 15 . c30347_6b35 DPN
HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 33.129 . 8.306 . 9.333 . -4.198 -1.462 -0.192 16 . c30347_6b35 DPN
HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . 36.530 . 4.896 . 9.877 . -0.644 -1.260 -1.170 17 . c30347_6b35 DPN
HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . 36.018 . 6.390 . 9.022 . -0.627 0.468 -1.597 18 . c30347_6b35 DPN
HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 37.782 . 5.005 . 11.893 . 1.160 -2.237 0.128 19 . c30347_6b35 DPN
HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 36.273 . 8.587 . 10.128 . 1.204 1.900 -0.905 20 . c30347_6b35 DPN
HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 39.231 . 6.341 . 13.372 . 3.536 -2.105 0.761 21 . c30347_6b35 DPN
HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 37.715 . 9.935 . 11.602 . 3.581 2.033 -0.273 22 . c30347_6b35 DPN
HZ HZ HZ HZ . H . . N 0 . . . 1 no no . . . . 39.202 . 8.811 . 13.224 . 4.745 0.031 0.564 23 . c30347_6b35 DPN
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 . c30347_6b35 DPN
2 . SING N H no N 2 . c30347_6b35 DPN
3 . SING N H2 no N 3 . c30347_6b35 DPN
4 . SING CA C no N 4 . c30347_6b35 DPN
5 . SING CA CB no N 5 . c30347_6b35 DPN
6 . SING CA HA no N 6 . c30347_6b35 DPN
7 . DOUB C O no N 7 . c30347_6b35 DPN
8 . SING C OXT no N 8 . c30347_6b35 DPN
9 . SING OXT HXT no N 9 . c30347_6b35 DPN
10 . SING CB CG no N 10 . c30347_6b35 DPN
11 . SING CB HB2 no N 11 . c30347_6b35 DPN
12 . SING CB HB3 no N 12 . c30347_6b35 DPN
13 . DOUB CG CD1 yes N 13 . c30347_6b35 DPN
14 . SING CG CD2 yes N 14 . c30347_6b35 DPN
15 . SING CD1 CE1 yes N 15 . c30347_6b35 DPN
16 . SING CD1 HD1 no N 16 . c30347_6b35 DPN
17 . DOUB CD2 CE2 yes N 17 . c30347_6b35 DPN
18 . SING CD2 HD2 no N 18 . c30347_6b35 DPN
19 . DOUB CE1 CZ yes N 19 . c30347_6b35 DPN
20 . SING CE1 HE1 no N 20 . c30347_6b35 DPN
21 . SING CE2 CZ yes N 21 . c30347_6b35 DPN
22 . SING CE2 HE2 no N 22 . c30347_6b35 DPN
23 . SING CZ HZ no N 23 . c30347_6b35 DPN
stop_
save_
save_chem_comp_ORN
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_ORN
_Chem_comp.Entry_ID c30347_6b35
_Chem_comp.ID ORN
_Chem_comp.Provenance PDB
_Chem_comp.Name L-ornithine
_Chem_comp.Type 'L-PEPTIDE LINKING'
_Chem_comp.BMRB_code ORN
_Chem_comp.PDB_code ORN
_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 ORN
_Chem_comp.Number_atoms_all 21
_Chem_comp.Number_atoms_nh 9
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID ALA
_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 H12 N2 O2'
_Chem_comp.Formula_weight 132.161
_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 .
_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
AHLPHDHHMVZTML-BYPYZUCNSA-N InChIKey InChI 1.03 c30347_6b35 ORN
C(CC(C(=O)O)N)CN SMILES 'OpenEye OEToolkits' 1.7.6 c30347_6b35 ORN
C(C[C@@H](C(=O)O)N)CN SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 c30347_6b35 ORN
InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 InChI InChI 1.03 c30347_6b35 ORN
NCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.370 c30347_6b35 ORN
NCCC[CH](N)C(O)=O SMILES CACTVS 3.370 c30347_6b35 ORN
O=C(O)C(N)CCCN SMILES ACDLabs 12.01 c30347_6b35 ORN
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
'(2S)-2,5-bis(azanyl)pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 c30347_6b35 ORN
L-ornithine 'SYSTEMATIC NAME' ACDLabs 12.01 c30347_6b35 ORN
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 . . . . 60.217 . 198.291 . 50.550 . 0.747 1.775 0.281 1 . c30347_6b35 ORN
CA CA CA CA . C . . S 0 . . . 1 no no . . . . 58.991 . 198.276 . 49.700 . 0.791 0.322 0.493 2 . c30347_6b35 ORN
CB CB CB CB . C . . N 0 . . . 1 no no . . . . 58.217 . 196.979 . 49.925 . -0.353 -0.340 -0.275 3 . c30347_6b35 ORN
CG CG CG CG . C . . N 0 . . . 1 no no . . . . 57.679 . 196.811 . 51.343 . -1.692 0.114 0.310 4 . c30347_6b35 ORN
CD CD CD CD . C . . N 0 . . . 1 no no . . . . 56.975 . 195.478 . 51.502 . -2.836 -0.549 -0.459 5 . c30347_6b35 ORN
NE NE NE NE . N . . N 0 . . . 1 no no . . . . 56.147 . 195.435 . 52.723 . -4.121 -0.113 0.104 6 . c30347_6b35 ORN
C C C C . C . . N 0 . . . 1 no no . . . . 58.092 . 199.492 . 49.963 . 2.108 -0.218 -0.001 7 . c30347_6b35 ORN
O O O O . O . . N 0 . . . 1 no no . . . . 58.299 . 200.196 . 50.976 . 2.766 0.421 -0.789 8 . c30347_6b35 ORN
OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 57.212 . 199.757 . 49.119 . 2.551 -1.408 0.433 9 . c30347_6b35 ORN
H H H H . H . . N 0 . . . 1 no no . . . . 60.718 . 199.143 . 50.398 . 0.842 2.000 -0.698 10 . c30347_6b35 ORN
H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . 59.956 . 198.226 . 51.513 . -0.099 2.171 0.663 11 . c30347_6b35 ORN
HA HA HA HA . H . . N 0 . . . 1 no no . . . . 59.300 . 198.307 . 48.645 . 0.687 0.108 1.557 12 . c30347_6b35 ORN
HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 57.366 . 196.960 . 49.228 . -0.300 -0.053 -1.326 13 . c30347_6b35 ORN
HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 58.888 . 196.135 . 49.708 . -0.269 -1.424 -0.191 14 . c30347_6b35 ORN
HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . 58.517 . 196.863 . 52.054 . -1.745 -0.174 1.360 15 . c30347_6b35 ORN
HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 no no . . . . 56.967 . 197.622 . 51.556 . -1.776 1.197 0.225 16 . c30347_6b35 ORN
HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 56.329 . 195.311 . 50.628 . -2.783 -0.262 -1.509 17 . c30347_6b35 ORN
HD3 HD3 HD3 HD3 . H . . N 0 . . . 1 no no . . . . 57.731 . 194.681 . 51.557 . -2.751 -1.633 -0.374 18 . c30347_6b35 ORN
HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 55.700 . 194.543 . 52.792 . -4.197 0.893 0.095 19 . c30347_6b35 ORN
HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no yes . . . . 56.727 . 195.580 . 53.524 . -4.894 -0.537 -0.387 20 . c30347_6b35 ORN
HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 56.755 . 200.549 . 49.376 . 3.401 -1.713 0.087 21 . c30347_6b35 ORN
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 . c30347_6b35 ORN
2 . SING N H no N 2 . c30347_6b35 ORN
3 . SING N H2 no N 3 . c30347_6b35 ORN
4 . SING CA CB no N 4 . c30347_6b35 ORN
5 . SING CA C no N 5 . c30347_6b35 ORN
6 . SING CA HA no N 6 . c30347_6b35 ORN
7 . SING CB CG no N 7 . c30347_6b35 ORN
8 . SING CB HB2 no N 8 . c30347_6b35 ORN
9 . SING CB HB3 no N 9 . c30347_6b35 ORN
10 . SING CG CD no N 10 . c30347_6b35 ORN
11 . SING CG HG2 no N 11 . c30347_6b35 ORN
12 . SING CG HG3 no N 12 . c30347_6b35 ORN
13 . SING CD NE no N 13 . c30347_6b35 ORN
14 . SING CD HD2 no N 14 . c30347_6b35 ORN
15 . SING CD HD3 no N 15 . c30347_6b35 ORN
16 . SING NE HE1 no N 16 . c30347_6b35 ORN
17 . SING NE HE2 no N 17 . c30347_6b35 ORN
18 . DOUB C O no N 18 . c30347_6b35 ORN
19 . SING C OXT no N 19 . c30347_6b35 ORN
20 . SING OXT HXT no N 20 . c30347_6b35 ORN
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID c30347_6b35
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '0.8 mM None D-PHE-ABZ-PHE-D-PHE-ASN-LYS-TYR-VAL-ORN-LEU, 50% H20 /50% MeCN'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '50% H20 /50% MeCN'
_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_1 'natural abundance' . . 1 $entity_1 . . 0.8 . . mM . . . . c30347_6b35 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 c30347_6b35
_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 6 2 pH c30347_6b35 1
pressure 1 . atm c30347_6b35 1
temperature 298 . K c30347_6b35 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID c30347_6b35
_Software.ID 1
_Software.Name ANALYSIS
_Software.Version .
_Software.Details .
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' c30347_6b35 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID c30347_6b35
_Software.ID 2
_Software.Name YASARA
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
E.KRIGER . . c30347_6b35 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement c30347_6b35 2
'structure solution' c30347_6b35 2
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_1
_NMR_spectrometer.Entry_ID c30347_6b35
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 700
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID c30347_6b35
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 NMR_spectrometer_1 Bruker Avance . 700 . . . c30347_6b35 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 c30347_6b35
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . c30347_6b35 1
2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . c30347_6b35 1
3 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . c30347_6b35 1
4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . c30347_6b35 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_1
_Chem_shift_reference.Entry_ID c30347_6b35
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details 'Tube containing the same solvent mixture as the sample spiked with TMS'
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 TMS 'methyl protons' . . . . ppm 0 external direct 1 'separate tube (no insert) similar to the experimental sample tube' . . . . c30347_6b35 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chemical_shifts_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID c30347_6b35
_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 $chem_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-15N HSQC' . . . c30347_6b35 1
2 '2D 1H-1H TOCSY' . . . c30347_6b35 1
3 '2D 1H-1H COSY' . . . c30347_6b35 1
4 '2D 1H-1H NOESY' . . . c30347_6b35 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.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.NEF_atom_name
_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 DPN H H 1 7.985 0.002 . 1 . . 40 . . A 1 DPN H1 . c30347_6b35 1
2 . 1 1 1 1 DPN HA H 1 4.819 0.004 . 1 . . 41 . . A 1 DPN HA . c30347_6b35 1
3 . 1 1 1 1 DPN HB2 H 1 3.320 0.005 . 2 . . 44 . . A 1 DPN HB2 . c30347_6b35 1
4 . 1 1 1 1 DPN HB3 H 1 2.939 0.004 . 2 . . 45 . . A 1 DPN HB3 . c30347_6b35 1
5 . 1 1 2 2 BE2 H3 H 1 7.862 0.001 . 1 . . 2 . . A 2 BE2 H3 . c30347_6b35 1
6 . 1 1 2 2 BE2 H4 H 1 7.509 0.001 . 1 . . 3 . . A 2 BE2 H4 . c30347_6b35 1
7 . 1 1 2 2 BE2 H5 H 1 7.222 0.001 . 1 . . 4 . . A 2 BE2 H5 . c30347_6b35 1
8 . 1 1 2 2 BE2 H6 H 1 7.421 0.0 . 1 . . 5 . . A 2 BE2 H6 . c30347_6b35 1
9 . 1 1 2 2 BE2 HN21 H 1 10.526 0.002 . 1 . . 1 . . A 2 BE2 HN21 . c30347_6b35 1
10 . 1 1 3 3 PHE H H 1 7.953 . . 1 . . 42 . . A 3 PHE H . c30347_6b35 1
11 . 1 1 3 3 PHE HA H 1 4.700 0.002 . 1 . . 43 . . A 3 PHE HA . c30347_6b35 1
12 . 1 1 3 3 PHE HB2 H 1 3.014 0.0 . 2 . . 53 . . A 3 PHE HB2 . c30347_6b35 1
13 . 1 1 3 3 PHE HB3 H 1 2.967 0.001 . 2 . . 54 . . A 3 PHE HB3 . c30347_6b35 1
14 . 1 1 4 4 DPN H H 1 7.948 0.002 . 1 . . 13 . . A 4 DPN H . c30347_6b35 1
15 . 1 1 4 4 DPN HA H 1 4.899 0.002 . 1 . . 12 . . A 4 DPN HA . c30347_6b35 1
16 . 1 1 4 4 DPN HB2 H 1 2.918 0.004 . 2 . . 14 . . A 4 DPN HB2 . c30347_6b35 1
17 . 1 1 4 4 DPN HB3 H 1 2.922 0.007 . 2 . . 15 . . A 4 DPN HB3 . c30347_6b35 1
18 . 1 1 5 5 ASN H H 1 8.331 0.002 . 1 . . 8 . . A 5 ASN H . c30347_6b35 1
19 . 1 1 5 5 ASN HA H 1 4.637 0.004 . 1 . . 9 . . A 5 ASN HA . c30347_6b35 1
20 . 1 1 5 5 ASN HB2 H 1 2.543 0.004 . 2 . . 10 . . A 5 ASN HB2 . c30347_6b35 1
21 . 1 1 5 5 ASN HB3 H 1 2.775 0.007 . 2 . . 11 . . A 5 ASN HB3 . c30347_6b35 1
22 . 1 1 5 5 ASN HD21 H 1 6.627 0.003 . 1 . . 55 . . A 5 ASN HD21 . c30347_6b35 1
23 . 1 1 5 5 ASN HD22 H 1 7.254 0.001 . 1 . . 56 . . A 5 ASN HD22 . c30347_6b35 1
24 . 1 1 6 6 LYS H H 1 7.920 0.001 . 1 . . 38 . . A 6 LYS H . c30347_6b35 1
25 . 1 1 6 6 LYS HA H 1 3.862 0.002 . 1 . . 39 . . A 6 LYS HA . c30347_6b35 1
26 . 1 1 6 6 LYS HB2 H 1 1.427 0.01 . 1 . . 46 . . A 6 LYS HB2 . c30347_6b35 1
27 . 1 1 6 6 LYS HB3 H 1 1.427 0.01 . 1 . . 47 . . A 6 LYS HB3 . c30347_6b35 1
28 . 1 1 6 6 LYS HE2 H 1 2.757 . . 1 . . 48 . . A 6 LYS HE2 . c30347_6b35 1
29 . 1 1 6 6 LYS HE3 H 1 2.757 . . 1 . . 49 . . A 6 LYS HE3 . c30347_6b35 1
30 . 1 1 7 7 TYR H H 1 7.945 0.001 . 1 . . 29 . . A 7 TYR H . c30347_6b35 1
31 . 1 1 7 7 TYR HA H 1 4.381 0.003 . 1 . . 30 . . A 7 TYR HA . c30347_6b35 1
32 . 1 1 7 7 TYR HB2 H 1 3.070 0.005 . 2 . . 31 . . A 7 TYR HB2 . c30347_6b35 1
33 . 1 1 7 7 TYR HB3 H 1 2.835 0.004 . 2 . . 32 . . A 7 TYR HB3 . c30347_6b35 1
34 . 1 1 7 7 TYR HD1 H 1 7.040 0.002 . 1 . . 6 . . A 7 TYR HD1 . c30347_6b35 1
35 . 1 1 7 7 TYR HD2 H 1 7.040 0.002 . 1 . . 6 . . A 7 TYR HD2 . c30347_6b35 1
36 . 1 1 7 7 TYR HE1 H 1 6.743 0.003 . 1 . . 7 . . A 7 TYR HE1 . c30347_6b35 1
37 . 1 1 7 7 TYR HE2 H 1 6.743 0.003 . 1 . . 7 . . A 7 TYR HE2 . c30347_6b35 1
38 . 1 1 8 8 VAL H H 1 7.576 0.003 . 1 . . 23 . . A 8 VAL H . c30347_6b35 1
39 . 1 1 8 8 VAL HA H 1 4.112 0.002 . 1 . . 24 . . A 8 VAL HA . c30347_6b35 1
40 . 1 1 8 8 VAL HB H 1 1.934 0.004 . 1 . . 26 . . A 8 VAL HB . c30347_6b35 1
41 . 1 1 8 8 VAL HG11 H 1 0.792 0.004 . 1 . . 27 . . A 8 VAL HG11 . c30347_6b35 1
42 . 1 1 8 8 VAL HG12 H 1 0.792 0.004 . 1 . . 27 . . A 8 VAL HG12 . c30347_6b35 1
43 . 1 1 8 8 VAL HG13 H 1 0.792 0.004 . 1 . . 27 . . A 8 VAL HG13 . c30347_6b35 1
44 . 1 1 8 8 VAL HG21 H 1 0.792 0.004 . 1 . . 28 . . A 8 VAL HG21 . c30347_6b35 1
45 . 1 1 8 8 VAL HG22 H 1 0.792 0.004 . 1 . . 28 . . A 8 VAL HG22 . c30347_6b35 1
46 . 1 1 8 8 VAL HG23 H 1 0.792 0.004 . 1 . . 28 . . A 8 VAL HG23 . c30347_6b35 1
47 . 1 1 9 9 ORN H H 1 7.961 0.001 . 1 . . 25 . . A 9 ORN H . c30347_6b35 1
48 . 1 1 9 9 ORN HA H 1 4.448 0.003 . 1 . . 33 . . A 9 ORN HA . c30347_6b35 1
49 . 1 1 9 9 ORN HB2 H 1 1.784 0.003 . 2 . . 34 . . A 9 ORN HB2 . c30347_6b35 1
50 . 1 1 9 9 ORN HB3 H 1 1.681 0.002 . 2 . . 35 . . A 9 ORN HB3 . c30347_6b35 1
51 . 1 1 9 9 ORN HD2 H 1 2.830 0.003 . 2 . . 50 . . A 9 ORN HD2 . c30347_6b35 1
52 . 1 1 9 9 ORN HD3 H 1 2.830 0.003 . 2 . . 51 . . A 9 ORN HD3 . c30347_6b35 1
53 . 1 1 9 9 ORN HE1 H 1 7.294 0.001 . 1 . . 52 . . A 9 ORN HE1 . c30347_6b35 1
54 . 1 1 9 9 ORN HE2 H 1 7.294 0.001 . 1 . . 52 . . A 9 ORN HE2 . c30347_6b35 1
55 . 1 1 9 9 ORN HE3 H 1 7.294 0.001 . 1 . . 52 . . A 9 ORN HE3 . c30347_6b35 1
56 . 1 1 9 9 ORN HG2 H 1 1.565 0.003 . 1 . . 36 . . A 9 ORN HG2 . c30347_6b35 1
57 . 1 1 9 9 ORN HG3 H 1 1.565 0.003 . 1 . . 37 . . A 9 ORN HG3 . c30347_6b35 1
58 . 1 1 10 10 LEU H H 1 7.480 0.002 . 1 . . 16 . . A 10 LEU H . c30347_6b35 1
59 . 1 1 10 10 LEU HA H 1 4.460 0.004 . 1 . . 17 . . A 10 LEU HA . c30347_6b35 1
60 . 1 1 10 10 LEU HB2 H 1 1.220 0.003 . 1 . . 18 . . A 10 LEU HB2 . c30347_6b35 1
61 . 1 1 10 10 LEU HB3 H 1 1.220 0.003 . 1 . . 19 . . A 10 LEU HB3 . c30347_6b35 1
62 . 1 1 10 10 LEU HG H 1 1.218 0.002 . 1 . . 22 . . A 10 LEU HG . c30347_6b35 1
63 . 1 1 10 10 LEU HD11 H 1 0.746 0.003 . 2 . . 20 . . A 10 LEU HD11 . c30347_6b35 1
64 . 1 1 10 10 LEU HD12 H 1 0.746 0.003 . 2 . . 20 . . A 10 LEU HD12 . c30347_6b35 1
65 . 1 1 10 10 LEU HD13 H 1 0.746 0.003 . 2 . . 20 . . A 10 LEU HD13 . c30347_6b35 1
66 . 1 1 10 10 LEU HD21 H 1 0.799 0.003 . 2 . . 21 . . A 10 LEU HD21 . c30347_6b35 1
67 . 1 1 10 10 LEU HD22 H 1 0.799 0.003 . 2 . . 21 . . A 10 LEU HD22 . c30347_6b35 1
68 . 1 1 10 10 LEU HD23 H 1 0.799 0.003 . 2 . . 21 . . A 10 LEU HD23 . c30347_6b35 1
stop_
save_
##############################
# Structure determinations #
##############################
##########################
# Conformer statistics #
##########################
save_conformer_statistics
_Conformer_stat_list.Sf_category conformer_statistics
_Conformer_stat_list.Sf_framecode conformer_statistics
_Conformer_stat_list.Entry_ID c30347_6b35
_Conformer_stat_list.ID 1
_Conformer_stat_list.Conf_family_coord_set_ID 1
_Conformer_stat_list.Conf_family_coord_set_label $Original_constraints_and_structures
_Conformer_stat_list.Conformer_submitted_total_num 8
save_
#####################################
# Conformer family coordinate set #
#####################################
save_ensemble_of_conformers
_Conformer_family_coord_set.Sf_category conformer_family_coord_set
_Conformer_family_coord_set.Sf_framecode ensemble_of_conformers
_Conformer_family_coord_set.Entry_ID c30347_6b35
_Conformer_family_coord_set.ID 1
loop_
_Conformer_family_refinement.Refine_method
_Conformer_family_refinement.Refine_details
_Conformer_family_refinement.Software_ID
_Conformer_family_refinement.Software_label
_Conformer_family_refinement.Entry_ID
_Conformer_family_refinement.Conformer_family_coord_set_ID
1 . . . c30347_6b35 1
stop_
loop_
_Conformer_family_software.Software_ID
_Conformer_family_software.Software_label
_Conformer_family_software.Method_ID
_Conformer_family_software.Method_label
_Conformer_family_software.Entry_ID
_Conformer_family_software.Conformer_family_coord_set_ID
. . . . c30347_6b35 1
stop_
loop_
_Atom_site.Assembly_ID
_Atom_site.Model_ID
_Atom_site.Model_site_ID
_Atom_site.ID
_Atom_site.Assembly_atom_ID
_Atom_site.Label_entity_assembly_ID
_Atom_site.Label_entity_ID
_Atom_site.Label_comp_index_ID
_Atom_site.Label_comp_ID
_Atom_site.Label_atom_ID
_Atom_site.Type_symbol
_Atom_site.Cartn_x
_Atom_site.Cartn_y
_Atom_site.Cartn_z
_Atom_site.Cartn_x_esd
_Atom_site.Cartn_y_esd
_Atom_site.Cartn_z_esd
_Atom_site.Occupancy
_Atom_site.Occupancy_esd
_Atom_site.Uncertainty
_Atom_site.Ordered_flag
_Atom_site.Footnote_ID
_Atom_site.PDBX_label_asym_ID
_Atom_site.PDBX_label_seq_ID
_Atom_site.PDBX_label_comp_ID
_Atom_site.PDBX_label_atom_ID
_Atom_site.PDBX_formal_charge
_Atom_site.PDBX_label_entity_ID
_Atom_site.PDB_record_ID
_Atom_site.PDB_model_num
_Atom_site.PDB_strand_ID
_Atom_site.PDB_ins_code
_Atom_site.PDB_residue_no
_Atom_site.PDB_residue_name
_Atom_site.PDB_atom_name
_Atom_site.Auth_entity_assembly_ID
_Atom_site.Auth_asym_ID
_Atom_site.Auth_chain_ID
_Atom_site.Auth_seq_ID
_Atom_site.Auth_comp_ID
_Atom_site.Auth_atom_ID
_Atom_site.Auth_alt_ID
_Atom_site.Auth_atom_name
_Atom_site.Details
_Atom_site.Entry_ID
_Atom_site.Conformer_family_coord_set_ID
. 1 . 1 . 1 1 1 . C C 4.361 4.817 7.115 . . . 1.0 . . . . . . . . . . . . A . 1 DPN C . . . . . . . . . c30347_6b35 1
. 1 . 2 . 1 1 1 . CA C 4.916 5.082 5.713 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CA . . . . . . . . . c30347_6b35 1
. 1 . 3 . 1 1 1 . CB C 6.390 4.856 5.554 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CB . . . . . . . . . c30347_6b35 1
. 1 . 4 . 1 1 1 . CD1 C 7.509 6.969 4.738 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CD1 . . . . . . . . . c30347_6b35 1
. 1 . 5 . 1 1 1 . CD2 C 7.701 6.390 7.087 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CD2 . . . . . . . . . c30347_6b35 1
. 1 . 6 . 1 1 1 . CE1 C 8.273 8.143 4.955 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CE1 . . . . . . . . . c30347_6b35 1
. 1 . 7 . 1 1 1 . CE2 C 8.467 7.563 7.318 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CE2 . . . . . . . . . c30347_6b35 1
. 1 . 8 . 1 1 1 . CG C 7.218 6.090 5.800 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CG . . . . . . . . . c30347_6b35 1
. 1 . 9 . 1 1 1 . CZ C 8.748 8.442 6.248 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CZ . . . . . . . . . c30347_6b35 1
. 1 . 10 . 1 1 1 . H1 H 3.499 4.976 4.148 . . . 1.0 . . . . . . . . . . . . A . 1 DPN H1 . . . . . . . . . c30347_6b35 1
. 1 . 11 . 1 1 1 . HA H 4.806 6.169 5.590 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HA . . . . . . . . . c30347_6b35 1
. 1 . 12 . 1 1 1 . HB2 H 6.719 4.041 6.199 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HB2 . . . . . . . . . c30347_6b35 1
. 1 . 13 . 1 1 1 . HB3 H 6.491 4.577 4.509 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HB3 . . . . . . . . . c30347_6b35 1
. 1 . 14 . 1 1 1 . HD1 H 7.143 6.750 3.745 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HD1 . . . . . . . . . c30347_6b35 1
. 1 . 15 . 1 1 1 . HD2 H 7.481 5.726 7.912 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HD2 . . . . . . . . . c30347_6b35 1
. 1 . 16 . 1 1 1 . HE1 H 8.487 8.810 4.133 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HE1 . . . . . . . . . c30347_6b35 1
. 1 . 17 . 1 1 1 . HE2 H 8.826 7.788 8.311 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HE2 . . . . . . . . . c30347_6b35 1
. 1 . 18 . 1 1 1 . HZ H 9.325 9.340 6.420 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HZ . . . . . . . . . c30347_6b35 1
. 1 . 19 . 1 1 1 . N N 4.190 4.439 4.594 . . . 1.0 . . . . . . . . . . . . A . 1 DPN N . . . . . . . . . c30347_6b35 1
. 1 . 20 . 1 1 1 . O O 4.698 5.536 8.046 . . . 1.0 . . . . . . . . . . . . A . 1 DPN O . . . . . . . . . c30347_6b35 1
. 1 . 21 . 1 1 2 BE2 C C 2.076 1.164 7.088 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C . . . . . . . . . c30347_6b35 1
. 1 . 22 . 1 1 2 BE2 C1 C 2.045 2.035 8.345 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C1 . . . . . . . . . c30347_6b35 1
. 1 . 23 . 1 1 2 BE2 C2 C 2.745 3.283 8.394 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C2 . . . . . . . . . c30347_6b35 1
. 1 . 24 . 1 1 2 BE2 C3 C 2.690 4.048 9.589 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C3 . . . . . . . . . c30347_6b35 1
. 1 . 25 . 1 1 2 BE2 C4 C 1.980 3.595 10.705 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C4 . . . . . . . . . c30347_6b35 1
. 1 . 26 . 1 1 2 BE2 C5 C 1.305 2.378 10.662 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C5 . . . . . . . . . c30347_6b35 1
. 1 . 27 . 1 1 2 BE2 C6 C 1.326 1.604 9.499 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C6 . . . . . . . . . c30347_6b35 1
. 1 . 28 . 1 1 2 BE2 H3 H 3.190 5.002 9.667 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H3 . . . . . . . . . c30347_6b35 1
. 1 . 29 . 1 1 2 BE2 H4 H 1.955 4.198 11.610 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H4 . . . . . . . . . c30347_6b35 1
. 1 . 30 . 1 1 2 BE2 H5 H 0.751 2.037 11.533 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H5 . . . . . . . . . c30347_6b35 1
. 1 . 31 . 1 1 2 BE2 H6 H 0.787 0.663 9.508 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H6 . . . . . . . . . c30347_6b35 1
. 1 . 32 . 1 1 2 BE2 HN21 H 3.306 3.204 6.388 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 HN21 . . . . . . . . . c30347_6b35 1
. 1 . 33 . 1 1 2 BE2 N2 N 3.470 3.749 7.232 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 N2 . . . . . . . . . c30347_6b35 1
. 1 . 34 . 1 1 2 BE2 O1 O 2.714 1.466 6.090 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 O1 . . . . . . . . . c30347_6b35 1
. 1 . 35 . 1 1 3 PHE C C 0.295 -0.579 5.014 . . . 1.0 . . . . . . . . . . . . A . 3 PHE C . . . . . . . . . c30347_6b35 1
. 1 . 36 . 1 1 3 PHE CA C 1.329 -0.976 6.058 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CA . . . . . . . . . c30347_6b35 1
. 1 . 37 . 1 1 3 PHE CB C 1.053 -2.392 6.594 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CB . . . . . . . . . c30347_6b35 1
. 1 . 38 . 1 1 3 PHE CD1 C -0.215 -2.388 8.788 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CD1 . . . . . . . . . c30347_6b35 1
. 1 . 39 . 1 1 3 PHE CD2 C -1.455 -2.757 6.733 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CD2 . . . . . . . . . c30347_6b35 1
. 1 . 40 . 1 1 3 PHE CE1 C -1.414 -2.498 9.537 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CE1 . . . . . . . . . c30347_6b35 1
. 1 . 41 . 1 1 3 PHE CE2 C -2.659 -2.868 7.472 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CE2 . . . . . . . . . c30347_6b35 1
. 1 . 42 . 1 1 3 PHE CG C -0.229 -2.510 7.383 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CG . . . . . . . . . c30347_6b35 1
. 1 . 43 . 1 1 3 PHE CZ C -2.637 -2.735 8.876 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CZ . . . . . . . . . c30347_6b35 1
. 1 . 44 . 1 1 3 PHE H H 0.784 -0.178 7.964 . . . 1.0 . . . . . . . . . . . . A . 3 PHE H . . . . . . . . . c30347_6b35 1
. 1 . 45 . 1 1 3 PHE HA H 2.309 -0.970 5.585 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HA . . . . . . . . . c30347_6b35 1
. 1 . 46 . 1 1 3 PHE HB2 H 1.013 -3.083 5.753 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HB2 . . . . . . . . . c30347_6b35 1
. 1 . 47 . 1 1 3 PHE HB3 H 1.881 -2.683 7.239 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HB3 . . . . . . . . . c30347_6b35 1
. 1 . 48 . 1 1 3 PHE HD1 H 0.718 -2.211 9.302 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HD1 . . . . . . . . . c30347_6b35 1
. 1 . 49 . 1 1 3 PHE HD2 H -1.483 -2.854 5.656 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HD2 . . . . . . . . . c30347_6b35 1
. 1 . 50 . 1 1 3 PHE HE1 H -1.391 -2.400 10.613 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HE1 . . . . . . . . . c30347_6b35 1
. 1 . 51 . 1 1 3 PHE HE2 H -3.593 -3.050 6.959 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HE2 . . . . . . . . . c30347_6b35 1
. 1 . 52 . 1 1 3 PHE HZ H -3.554 -2.811 9.442 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HZ . . . . . . . . . c30347_6b35 1
. 1 . 53 . 1 1 3 PHE N N 1.336 -0.003 7.145 . . . 1.0 . . . . . . . . . . . . A . 3 PHE N . . . . . . . . . c30347_6b35 1
. 1 . 54 . 1 1 3 PHE O O -0.774 -0.078 5.345 . . . 1.0 . . . . . . . . . . . . A . 3 PHE O . . . . . . . . . c30347_6b35 1
. 1 . 55 . 1 1 4 . C C -1.077 -1.613 2.193 . . . 1.0 . . . . . . . . . . . . A . 4 DPN C . . . . . . . . . c30347_6b35 1
. 1 . 56 . 1 1 4 . CA C -0.084 -0.502 2.538 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CA . . . . . . . . . c30347_6b35 1
. 1 . 57 . 1 1 4 . CB C -0.713 0.912 2.531 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CB . . . . . . . . . c30347_6b35 1
. 1 . 58 . 1 1 4 . CD1 C -3.196 0.678 2.993 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CD1 . . . . . . . . . c30347_6b35 1
. 1 . 59 . 1 1 4 . CD2 C -2.473 1.272 0.754 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CD2 . . . . . . . . . c30347_6b35 1
. 1 . 60 . 1 1 4 . CE1 C -4.549 0.713 2.573 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CE1 . . . . . . . . . c30347_6b35 1
. 1 . 61 . 1 1 4 . CE2 C -3.826 1.320 0.324 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CE2 . . . . . . . . . c30347_6b35 1
. 1 . 62 . 1 1 4 . CG C -2.153 0.950 2.087 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CG . . . . . . . . . c30347_6b35 1
. 1 . 63 . 1 1 4 . CZ C -4.862 1.035 1.236 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CZ . . . . . . . . . c30347_6b35 1
. 1 . 64 . 1 1 4 . HA H 0.634 -0.499 1.731 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HA . . . . . . . . . c30347_6b35 1
. 1 . 65 . 1 1 4 . HB2 H -0.628 1.367 3.518 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HB2 . . . . . . . . . c30347_6b35 1
. 1 . 66 . 1 1 4 . HB3 H -0.143 1.526 1.842 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HB3 . . . . . . . . . c30347_6b35 1
. 1 . 67 . 1 1 4 . HD1 H -2.963 0.432 4.021 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HD1 . . . . . . . . . c30347_6b35 1
. 1 . 68 . 1 1 4 . HD2 H -1.683 1.494 0.052 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HD2 . . . . . . . . . c30347_6b35 1
. 1 . 69 . 1 1 4 . HE1 H -5.339 0.497 3.278 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HE1 . . . . . . . . . c30347_6b35 1
. 1 . 70 . 1 1 4 . HE2 H -4.062 1.580 -0.698 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HE2 . . . . . . . . . c30347_6b35 1
. 1 . 71 . 1 1 4 . HZ H -5.893 1.070 0.915 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HZ . . . . . . . . . c30347_6b35 1
. 1 . 72 . 1 1 4 . N N 0.679 -0.819 3.760 . . . 1.0 . . . . . . . . . . . . A . 4 DPN N . . . . . . . . . c30347_6b35 1
. 1 . 73 . 1 1 4 . O O -1.868 -2.058 3.016 . . . 1.0 . . . . . . . . . . . . A . 4 DPN O . . . . . . . . . c30347_6b35 1
. 1 . 74 . 1 1 5 ASN C C -1.033 -4.245 -0.134 . . . 1.0 . . . . . . . . . . . . A . 5 ASN C . . . . . . . . . c30347_6b35 1
. 1 . 75 . 1 1 5 ASN CA C -1.881 -3.096 0.432 . . . 1.0 . . . . . . . . . . . . A . 5 ASN CA . . . . . . . . . c30347_6b35 1
. 1 . 76 . 1 1 5 ASN CB C -2.834 -2.483 -0.615 . . . 1.0 . . . . . . . . . . . . A . 5 ASN CB . . . . . . . . . c30347_6b35 1
. 1 . 77 . 1 1 5 ASN CG C -2.106 -1.874 -1.796 . . . 1.0 . . . . . . . . . . . . A . 5 ASN CG . . . . . . . . . c30347_6b35 1
. 1 . 78 . 1 1 5 ASN H H -0.280 -1.692 0.333 . . . 1.0 . . . . . . . . . . . . A . 5 ASN H . . . . . . . . . c30347_6b35 1
. 1 . 79 . 1 1 5 ASN HA H -2.479 -3.493 1.253 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HA . . . . . . . . . c30347_6b35 1
. 1 . 80 . 1 1 5 ASN HB2 H -3.523 -3.245 -0.975 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HB2 . . . . . . . . . c30347_6b35 1
. 1 . 81 . 1 1 5 ASN HB3 H -3.416 -1.701 -0.129 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HB3 . . . . . . . . . c30347_6b35 1
. 1 . 82 . 1 1 5 ASN HD21 H -1.848 -0.158 -2.784 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HD21 . . . . . . . . . c30347_6b35 1
. 1 . 83 . 1 1 5 ASN HD22 H -2.894 -0.079 -1.385 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HD22 . . . . . . . . . c30347_6b35 1
. 1 . 84 . 1 1 5 ASN N N -0.996 -2.064 0.952 . . . 1.0 . . . . . . . . . . . . A . 5 ASN N . . . . . . . . . c30347_6b35 1
. 1 . 85 . 1 1 5 ASN ND2 N -2.296 -0.604 -2.002 . . . 1.0 . . . . . . . . . . . . A . 5 ASN ND2 . . . . . . . . . c30347_6b35 1
. 1 . 86 . 1 1 5 ASN O O 0.151 -4.351 0.170 . . . 1.0 . . . . . . . . . . . . A . 5 ASN O . . . . . . . . . c30347_6b35 1
. 1 . 87 . 1 1 5 ASN OD1 O -1.388 -2.550 -2.517 . . . 1.0 . . . . . . . . . . . . A . 5 ASN OD1 . . . . . . . . . c30347_6b35 1
. 1 . 88 . 1 1 6 LYS C C 0.270 -5.972 -2.339 . . . 1.0 . . . . . . . . . . . . A . 6 LYS C . . . . . . . . . c30347_6b35 1
. 1 . 89 . 1 1 6 LYS CA C -0.974 -6.288 -1.495 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CA . . . . . . . . . c30347_6b35 1
. 1 . 90 . 1 1 6 LYS CB C -1.986 -7.085 -2.337 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CB . . . . . . . . . c30347_6b35 1
. 1 . 91 . 1 1 6 LYS CD C -2.516 -9.214 -3.653 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CD . . . . . . . . . c30347_6b35 1
. 1 . 92 . 1 1 6 LYS CE C -3.716 -9.713 -2.845 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CE . . . . . . . . . c30347_6b35 1
. 1 . 93 . 1 1 6 LYS CG C -1.490 -8.472 -2.785 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CG . . . . . . . . . c30347_6b35 1
. 1 . 94 . 1 1 6 LYS H H -2.610 -4.950 -1.181 . . . 1.0 . . . . . . . . . . . . A . 6 LYS H . . . . . . . . . c30347_6b35 1
. 1 . 95 . 1 1 6 LYS HA H -0.649 -6.914 -0.662 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HA . . . . . . . . . c30347_6b35 1
. 1 . 96 . 1 1 6 LYS HB2 H -2.891 -7.215 -1.744 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HB2 . . . . . . . . . c30347_6b35 1
. 1 . 97 . 1 1 6 LYS HB3 H -2.238 -6.502 -3.224 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HB3 . . . . . . . . . c30347_6b35 1
. 1 . 98 . 1 1 6 LYS HD2 H -2.864 -8.547 -4.442 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HD2 . . . . . . . . . c30347_6b35 1
. 1 . 99 . 1 1 6 LYS HD3 H -2.023 -10.070 -4.115 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HD3 . . . . . . . . . c30347_6b35 1
. 1 . 100 . 1 1 6 LYS HE2 H -3.355 -10.319 -2.009 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HE2 . . . . . . . . . c30347_6b35 1
. 1 . 101 . 1 1 6 LYS HE3 H -4.265 -8.858 -2.449 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HE3 . . . . . . . . . c30347_6b35 1
. 1 . 102 . 1 1 6 LYS HG2 H -0.577 -8.347 -3.365 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HG2 . . . . . . . . . c30347_6b35 1
. 1 . 103 . 1 1 6 LYS HG3 H -1.266 -9.075 -1.906 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HG3 . . . . . . . . . c30347_6b35 1
. 1 . 104 . 1 1 6 LYS HZ1 H -5.405 -10.891 -3.140 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ1 . . . . . . . . . c30347_6b35 1
. 1 . 105 . 1 1 6 LYS HZ2 H -4.127 -11.328 -4.089 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ2 . . . . . . . . . c30347_6b35 1
. 1 . 106 . 1 1 6 LYS HZ3 H -5.003 -9.980 -4.456 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ3 . . . . . . . . . c30347_6b35 1
. 1 . 107 . 1 1 6 LYS N N -1.646 -5.104 -0.941 . . . 1.0 . . . . . . . . . . . . A . 6 LYS N . . . . . . . . . c30347_6b35 1
. 1 . 108 . 1 1 6 LYS NZ N -4.637 -10.544 -3.701 . . . 1.0 . . . . . . . . . . . . A . 6 LYS NZ . . . . . . . . . c30347_6b35 1
. 1 . 109 . 1 1 6 LYS O O 1.200 -6.769 -2.378 . . . 1.0 . . . . . . . . . . . . A . 6 LYS O . . . . . . . . . c30347_6b35 1
. 1 . 110 . 1 1 7 TYR C C 2.177 -3.251 -3.492 . . . 1.0 . . . . . . . . . . . . A . 7 TYR C . . . . . . . . . c30347_6b35 1
. 1 . 111 . 1 1 7 TYR CA C 1.386 -4.488 -3.915 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CA . . . . . . . . . c30347_6b35 1
. 1 . 112 . 1 1 7 TYR CB C 0.830 -4.252 -5.321 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CB . . . . . . . . . c30347_6b35 1
. 1 . 113 . 1 1 7 TYR CD1 C 0.412 -6.702 -5.890 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CD1 . . . . . . . . . c30347_6b35 1
. 1 . 114 . 1 1 7 TYR CD2 C -1.388 -5.112 -6.221 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CD2 . . . . . . . . . c30347_6b35 1
. 1 . 115 . 1 1 7 TYR CE1 C -0.427 -7.749 -6.361 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CE1 . . . . . . . . . c30347_6b35 1
. 1 . 116 . 1 1 7 TYR CE2 C -2.226 -6.158 -6.696 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CE2 . . . . . . . . . c30347_6b35 1
. 1 . 117 . 1 1 7 TYR CG C -0.063 -5.374 -5.815 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CG . . . . . . . . . c30347_6b35 1
. 1 . 118 . 1 1 7 TYR CZ C -1.733 -7.463 -6.763 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CZ . . . . . . . . . c30347_6b35 1
. 1 . 119 . 1 1 7 TYR H H -0.491 -4.183 -2.925 . . . 1.0 . . . . . . . . . . . . A . 7 TYR H . . . . . . . . . c30347_6b35 1
. 1 . 120 . 1 1 7 TYR HA H 2.078 -5.328 -3.958 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HA . . . . . . . . . c30347_6b35 1
. 1 . 121 . 1 1 7 TYR HB2 H 0.252 -3.329 -5.318 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HB2 . . . . . . . . . c30347_6b35 1
. 1 . 122 . 1 1 7 TYR HB3 H 1.665 -4.133 -6.012 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HB3 . . . . . . . . . c30347_6b35 1
. 1 . 123 . 1 1 7 TYR HD1 H 1.426 -6.929 -5.588 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HD1 . . . . . . . . . c30347_6b35 1
. 1 . 124 . 1 1 7 TYR HD2 H -1.771 -4.102 -6.178 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HD2 . . . . . . . . . c30347_6b35 1
. 1 . 125 . 1 1 7 TYR HE1 H -0.053 -8.761 -6.417 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HE1 . . . . . . . . . c30347_6b35 1
. 1 . 126 . 1 1 7 TYR HE2 H -3.236 -5.941 -7.011 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HE2 . . . . . . . . . c30347_6b35 1
. 1 . 127 . 1 1 7 TYR HH H -3.346 -8.147 -7.628 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HH . . . . . . . . . c30347_6b35 1
. 1 . 128 . 1 1 7 TYR N N 0.281 -4.832 -3.016 . . . 1.0 . . . . . . . . . . . . A . 7 TYR N . . . . . . . . . c30347_6b35 1
. 1 . 129 . 1 1 7 TYR O O 3.387 -3.191 -3.678 . . . 1.0 . . . . . . . . . . . . A . 7 TYR O . . . . . . . . . c30347_6b35 1
. 1 . 130 . 1 1 7 TYR OH O -2.542 -8.474 -7.218 . . . 1.0 . . . . . . . . . . . . A . 7 TYR OH . . . . . . . . . c30347_6b35 1
. 1 . 131 . 1 1 8 VAL C C 2.292 -0.954 -1.047 . . . 1.0 . . . . . . . . . . . . A . 8 VAL C . . . . . . . . . c30347_6b35 1
. 1 . 132 . 1 1 8 VAL CA C 2.130 -0.998 -2.564 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CA . . . . . . . . . c30347_6b35 1
. 1 . 133 . 1 1 8 VAL CB C 1.285 0.202 -3.125 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CB . . . . . . . . . c30347_6b35 1
. 1 . 134 . 1 1 8 VAL CG1 C 1.200 1.362 -2.144 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CG1 . . . . . . . . . c30347_6b35 1
. 1 . 135 . 1 1 8 VAL CG2 C 1.872 0.671 -4.459 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CG2 . . . . . . . . . c30347_6b35 1
. 1 . 136 . 1 1 8 VAL H H 0.503 -2.360 -2.760 . . . 1.0 . . . . . . . . . . . . A . 8 VAL H . . . . . . . . . c30347_6b35 1
. 1 . 137 . 1 1 8 VAL HA H 3.123 -0.955 -3.009 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HA . . . . . . . . . c30347_6b35 1
. 1 . 138 . 1 1 8 VAL HB H 0.269 -0.144 -3.310 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HB . . . . . . . . . c30347_6b35 1
. 1 . 139 . 1 1 8 VAL HG11 H 0.684 1.031 -1.243 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG11 . . . . . . . . . c30347_6b35 1
. 1 . 140 . 1 1 8 VAL HG12 H 0.637 2.179 -2.594 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG12 . . . . . . . . . c30347_6b35 1
. 1 . 141 . 1 1 8 VAL HG13 H 2.202 1.714 -1.891 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG13 . . . . . . . . . c30347_6b35 1
. 1 . 142 . 1 1 8 VAL HG21 H 1.244 1.457 -4.880 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG21 . . . . . . . . . c30347_6b35 1
. 1 . 143 . 1 1 8 VAL HG22 H 1.908 -0.168 -5.157 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG22 . . . . . . . . . c30347_6b35 1
. 1 . 144 . 1 1 8 VAL HG23 H 2.882 1.057 -4.306 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG23 . . . . . . . . . c30347_6b35 1
. 1 . 145 . 1 1 8 VAL N N 1.496 -2.260 -2.934 . . . 1.0 . . . . . . . . . . . . A . 8 VAL N . . . . . . . . . c30347_6b35 1
. 1 . 146 . 1 1 8 VAL O O 1.407 -1.394 -0.315 . . . 1.0 . . . . . . . . . . . . A . 8 VAL O . . . . . . . . . c30347_6b35 1
. 1 . 147 . 1 1 9 ORN C C 4.128 1.128 1.193 . . . 1.0 . . . . . . . . . . . . A . 9 ORN C . . . . . . . . . c30347_6b35 1
. 1 . 148 . 1 1 9 ORN CA C 3.828 -0.351 0.825 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CA . . . . . . . . . c30347_6b35 1
. 1 . 149 . 1 1 9 ORN CB C 5.061 -1.270 1.061 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CB . . . . . . . . . c30347_6b35 1
. 1 . 150 . 1 1 9 ORN CD C 5.915 -3.665 1.169 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CD . . . . . . . . . c30347_6b35 1
. 1 . 151 . 1 1 9 ORN CG C 4.671 -2.768 0.955 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CG . . . . . . . . . c30347_6b35 1
. 1 . 152 . 1 1 9 ORN H H 4.076 -0.028 -1.270 . . . 1.0 . . . . . . . . . . . . A . 9 ORN H . . . . . . . . . c30347_6b35 1
. 1 . 153 . 1 1 9 ORN HA H 3.006 -0.702 1.445 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HA . . . . . . . . . c30347_6b35 1
. 1 . 154 . 1 1 9 ORN HB2 H 5.825 -1.040 0.314 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HB2 . . . . . . . . . c30347_6b35 1
. 1 . 155 . 1 1 9 ORN HB3 H 5.476 -1.078 2.052 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HB3 . . . . . . . . . c30347_6b35 1
. 1 . 156 . 1 1 9 ORN HD2 H 6.551 -3.608 0.282 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HD2 . . . . . . . . . c30347_6b35 1
. 1 . 157 . 1 1 9 ORN HD3 H 6.478 -3.288 2.028 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HD3 . . . . . . . . . c30347_6b35 1
. 1 . 158 . 1 1 9 ORN HE1 H 4.887 -5.141 2.190 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HE1 . . . . . . . . . c30347_6b35 1
. 1 . 159 . 1 1 9 ORN HE2 H 5.132 -5.497 0.595 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HE2 . . . . . . . . . c30347_6b35 1
. 1 . 160 . 1 1 9 ORN HE3 H 6.376 -5.611 1.666 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HE3 . . . . . . . . . c30347_6b35 1
. 1 . 161 . 1 1 9 ORN HG2 H 3.921 -3.000 1.714 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HG2 . . . . . . . . . c30347_6b35 1
. 1 . 162 . 1 1 9 ORN HG3 H 4.247 -2.952 -0.039 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HG3 . . . . . . . . . c30347_6b35 1
. 1 . 163 . 1 1 9 ORN N N 3.434 -0.428 -0.600 . . . 1.0 . . . . . . . . . . . . A . 9 ORN N . . . . . . . . . c30347_6b35 1
. 1 . 164 . 1 1 9 ORN NE N 5.546 -5.085 1.422 . . . 1.0 . . . . . . . . . . . . A . 9 ORN NE . . . . . . . . . c30347_6b35 1
. 1 . 165 . 1 1 9 ORN O O 4.493 1.912 0.308 . . . 1.0 . . . . . . . . . . . . A . 9 ORN O . . . . . . . . . c30347_6b35 1
. 1 . 166 . 1 1 10 LEU C C 4.430 3.235 4.070 . . . 1.0 . . . . . . . . . . . . A . 10 LEU C . . . . . . . . . c30347_6b35 1
. 1 . 167 . 1 1 10 LEU CA C 3.627 2.923 2.810 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CA . . . . . . . . . c30347_6b35 1
. 1 . 168 . 1 1 10 LEU CB C 2.139 3.242 3.008 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CB . . . . . . . . . c30347_6b35 1
. 1 . 169 . 1 1 10 LEU CD1 C 2.092 5.691 2.279 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CD1 . . . . . . . . . c30347_6b35 1
. 1 . 170 . 1 1 10 LEU CD2 C 1.496 3.902 0.628 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CD2 . . . . . . . . . c30347_6b35 1
. 1 . 171 . 1 1 10 LEU CG C 1.465 4.302 2.108 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CG . . . . . . . . . c30347_6b35 1
. 1 . 172 . 1 1 10 LEU H H 3.625 0.859 3.143 . . . 1.0 . . . . . . . . . . . . A . 10 LEU H . . . . . . . . . c30347_6b35 1
. 1 . 173 . 1 1 10 LEU HA H 4.005 3.522 2.016 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HA . . . . . . . . . c30347_6b35 1
. 1 . 174 . 1 1 10 LEU HB2 H 1.614 2.319 2.859 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HB2 . . . . . . . . . c30347_6b35 1
. 1 . 175 . 1 1 10 LEU HB3 H 1.973 3.527 4.045 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HB3 . . . . . . . . . c30347_6b35 1
. 1 . 176 . 1 1 10 LEU HD11 H 1.556 6.408 1.655 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD11 . . . . . . . . . c30347_6b35 1
. 1 . 177 . 1 1 10 LEU HD12 H 3.141 5.672 1.977 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD12 . . . . . . . . . c30347_6b35 1
. 1 . 178 . 1 1 10 LEU HD13 H 2.011 6.005 3.319 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD13 . . . . . . . . . c30347_6b35 1
. 1 . 179 . 1 1 10 LEU HD21 H 2.516 3.935 0.245 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD21 . . . . . . . . . c30347_6b35 1
. 1 . 180 . 1 1 10 LEU HD22 H 0.878 4.593 0.054 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD22 . . . . . . . . . c30347_6b35 1
. 1 . 181 . 1 1 10 LEU HD23 H 1.099 2.895 0.513 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD23 . . . . . . . . . c30347_6b35 1
. 1 . 182 . 1 1 10 LEU HG H 0.421 4.372 2.409 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HG . . . . . . . . . c30347_6b35 1
. 1 . 183 . 1 1 10 LEU N N 3.783 1.523 2.424 . . . 1.0 . . . . . . . . . . . . A . 10 LEU N . . . . . . . . . c30347_6b35 1
. 1 . 184 . 1 1 10 LEU O O 5.210 2.402 4.524 . . . 1.0 . . . . . . . . . . . . A . 10 LEU O . . . . . . . . . c30347_6b35 1
. 2 . 185 . 1 1 1 . C C 3.971 5.141 7.033 . . . 1.0 . . . . . . . . . . . . A . 1 DPN C . . . . . . . . . c30347_6b35 1
. 2 . 186 . 1 1 1 . CA C 4.674 5.286 5.681 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CA . . . . . . . . . c30347_6b35 1
. 2 . 187 . 1 1 1 . CB C 6.121 4.901 5.671 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CB . . . . . . . . . c30347_6b35 1
. 2 . 188 . 1 1 1 . CD1 C 7.488 6.991 5.282 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CD1 . . . . . . . . . c30347_6b35 1
. 2 . 189 . 1 1 1 . CD2 C 7.454 6.021 7.506 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CD2 . . . . . . . . . c30347_6b35 1
. 2 . 190 . 1 1 1 . CE1 C 8.345 8.025 5.738 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CE1 . . . . . . . . . c30347_6b35 1
. 2 . 191 . 1 1 1 . CE2 C 8.311 7.051 7.976 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CE2 . . . . . . . . . c30347_6b35 1
. 2 . 192 . 1 1 1 . CG C 7.039 5.986 6.162 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CG . . . . . . . . . c30347_6b35 1
. 2 . 193 . 1 1 1 . CZ C 8.756 8.054 7.087 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CZ . . . . . . . . . c30347_6b35 1
. 2 . 194 . 1 1 1 . H1 H 3.377 5.219 4.019 . . . 1.0 . . . . . . . . . . . . A . 1 DPN H1 . . . . . . . . . c30347_6b35 1
. 2 . 195 . 1 1 1 . HA H 4.682 6.370 5.497 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HA . . . . . . . . . c30347_6b35 1
. 2 . 196 . 1 1 1 . HB2 H 6.273 3.990 6.250 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HB2 . . . . . . . . . c30347_6b35 1
. 2 . 197 . 1 1 1 . HB3 H 6.315 4.713 4.616 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HB3 . . . . . . . . . c30347_6b35 1
. 2 . 198 . 1 1 1 . HD1 H 7.178 6.977 4.248 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HD1 . . . . . . . . . c30347_6b35 1
. 2 . 199 . 1 1 1 . HD2 H 7.109 5.261 8.194 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HD2 . . . . . . . . . c30347_6b35 1
. 2 . 200 . 1 1 1 . HE1 H 8.675 8.795 5.055 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HE1 . . . . . . . . . c30347_6b35 1
. 2 . 201 . 1 1 1 . HE2 H 8.616 7.070 9.012 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HE2 . . . . . . . . . c30347_6b35 1
. 2 . 202 . 1 1 1 . HZ H 9.401 8.844 7.441 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HZ . . . . . . . . . c30347_6b35 1
. 2 . 203 . 1 1 1 . N N 3.979 4.649 4.543 . . . 1.0 . . . . . . . . . . . . A . 1 DPN N . . . . . . . . . c30347_6b35 1
. 2 . 204 . 1 1 1 . O O 4.171 5.967 7.912 . . . 1.0 . . . . . . . . . . . . A . 1 DPN O . . . . . . . . . c30347_6b35 1
. 2 . 205 . 1 1 2 BE2 C C 1.635 1.508 6.965 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C . . . . . . . . . c30347_6b35 1
. 2 . 206 . 1 1 2 BE2 C1 C 1.574 2.396 8.213 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C1 . . . . . . . . . c30347_6b35 1
. 2 . 207 . 1 1 2 BE2 C2 C 2.310 3.623 8.285 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C2 . . . . . . . . . c30347_6b35 1
. 2 . 208 . 1 1 2 BE2 C3 C 2.218 4.406 9.466 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C3 . . . . . . . . . c30347_6b35 1
. 2 . 209 . 1 1 2 BE2 C4 C 1.435 3.992 10.548 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C4 . . . . . . . . . c30347_6b35 1
. 2 . 210 . 1 1 2 BE2 C5 C 0.717 2.800 10.480 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C5 . . . . . . . . . c30347_6b35 1
. 2 . 211 . 1 1 2 BE2 C6 C 0.775 2.008 9.330 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C6 . . . . . . . . . c30347_6b35 1
. 2 . 212 . 1 1 2 BE2 H3 H 2.747 5.342 9.563 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H3 . . . . . . . . . c30347_6b35 1
. 2 . 213 . 1 1 2 BE2 H4 H 1.379 4.608 11.442 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H4 . . . . . . . . . c30347_6b35 1
. 2 . 214 . 1 1 2 BE2 H5 H 0.104 2.490 11.323 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H5 . . . . . . . . . c30347_6b35 1
. 2 . 215 . 1 1 2 BE2 H6 H 0.194 1.093 9.315 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H6 . . . . . . . . . c30347_6b35 1
. 2 . 216 . 1 1 2 BE2 HN21 H 3.051 3.430 6.350 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 HN21 . . . . . . . . . c30347_6b35 1
. 2 . 217 . 1 1 2 BE2 N2 N 3.118 4.042 7.161 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 N2 . . . . . . . . . c30347_6b35 1
. 2 . 218 . 1 1 2 BE2 O1 O 2.301 1.797 5.985 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 O1 . . . . . . . . . c30347_6b35 1
. 2 . 219 . 1 1 3 PHE C C -0.197 -0.108 4.900 . . . 1.0 . . . . . . . . . . . . A . 3 PHE C . . . . . . . . . c30347_6b35 1
. 2 . 220 . 1 1 3 PHE CA C 0.846 -0.592 5.892 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CA . . . . . . . . . c30347_6b35 1
. 2 . 221 . 1 1 3 PHE CB C 0.499 -2.004 6.376 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CB . . . . . . . . . c30347_6b35 1
. 2 . 222 . 1 1 3 PHE CD1 C 1.695 -3.740 4.971 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CD1 . . . . . . . . . c30347_6b35 1
. 2 . 223 . 1 1 3 PHE CD2 C -0.649 -3.301 4.530 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CD2 . . . . . . . . . c30347_6b35 1
. 2 . 224 . 1 1 3 PHE CE1 C 1.717 -4.698 3.921 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CE1 . . . . . . . . . c30347_6b35 1
. 2 . 225 . 1 1 3 PHE CE2 C -0.640 -4.250 3.480 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CE2 . . . . . . . . . c30347_6b35 1
. 2 . 226 . 1 1 3 PHE CG C 0.515 -3.035 5.277 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CG . . . . . . . . . c30347_6b35 1
. 2 . 227 . 1 1 3 PHE CZ C 0.545 -4.945 3.173 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CZ . . . . . . . . . c30347_6b35 1
. 2 . 228 . 1 1 3 PHE H H 0.327 0.173 7.821 . . . 1.0 . . . . . . . . . . . . A . 3 PHE H . . . . . . . . . c30347_6b35 1
. 2 . 229 . 1 1 3 PHE HA H 1.819 -0.608 5.407 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HA . . . . . . . . . c30347_6b35 1
. 2 . 230 . 1 1 3 PHE HB2 H 1.218 -2.296 7.141 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HB2 . . . . . . . . . c30347_6b35 1
. 2 . 231 . 1 1 3 PHE HB3 H -0.494 -1.986 6.827 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HB3 . . . . . . . . . c30347_6b35 1
. 2 . 232 . 1 1 3 PHE HD1 H 2.595 -3.548 5.539 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HD1 . . . . . . . . . c30347_6b35 1
. 2 . 233 . 1 1 3 PHE HD2 H -1.563 -2.766 4.754 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HD2 . . . . . . . . . c30347_6b35 1
. 2 . 234 . 1 1 3 PHE HE1 H 2.622 -5.236 3.694 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HE1 . . . . . . . . . c30347_6b35 1
. 2 . 235 . 1 1 3 PHE HE2 H -1.539 -4.433 2.912 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HE2 . . . . . . . . . c30347_6b35 1
. 2 . 236 . 1 1 3 PHE HZ H 0.557 -5.664 2.366 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HZ . . . . . . . . . c30347_6b35 1
. 2 . 237 . 1 1 3 PHE N N 0.878 0.355 7.004 . . . 1.0 . . . . . . . . . . . . A . 3 PHE N . . . . . . . . . c30347_6b35 1
. 2 . 238 . 1 1 3 PHE O O -1.288 0.277 5.298 . . . 1.0 . . . . . . . . . . . . A . 3 PHE O . . . . . . . . . c30347_6b35 1
. 2 . 239 . 1 1 4 . C C -1.550 -0.786 1.991 . . . 1.0 . . . . . . . . . . . . A . 4 DPN C . . . . . . . . . c30347_6b35 1
. 2 . 240 . 1 1 4 . CA C -0.593 0.306 2.465 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CA . . . . . . . . . c30347_6b35 1
. 2 . 241 . 1 1 4 . CB C -1.294 1.674 2.660 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CB . . . . . . . . . c30347_6b35 1
. 2 . 242 . 1 1 4 . CD1 C -3.113 1.929 0.923 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CD1 . . . . . . . . . c30347_6b35 1
. 2 . 243 . 1 1 4 . CD2 C -3.756 1.438 3.211 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CD2 . . . . . . . . . c30347_6b35 1
. 2 . 244 . 1 1 4 . CE1 C -4.474 1.924 0.531 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CE1 . . . . . . . . . c30347_6b35 1
. 2 . 245 . 1 1 4 . CE2 C -5.122 1.432 2.832 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CE2 . . . . . . . . . c30347_6b35 1
. 2 . 246 . 1 1 4 . CG C -2.746 1.680 2.260 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CG . . . . . . . . . c30347_6b35 1
. 2 . 247 . 1 1 4 . CZ C -5.479 1.669 1.487 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CZ . . . . . . . . . c30347_6b35 1
. 2 . 248 . 1 1 4 . HA H 0.120 0.457 1.658 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HA . . . . . . . . . c30347_6b35 1
. 2 . 249 . 1 1 4 . HB2 H -1.195 2.003 3.695 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HB2 . . . . . . . . . c30347_6b35 1
. 2 . 250 . 1 1 4 . HB3 H -0.779 2.404 2.041 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HB3 . . . . . . . . . c30347_6b35 1
. 2 . 251 . 1 1 4 . HD1 H -2.348 2.124 0.184 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HD1 . . . . . . . . . c30347_6b35 1
. 2 . 252 . 1 1 4 . HD2 H -3.486 1.246 4.242 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HD2 . . . . . . . . . c30347_6b35 1
. 2 . 253 . 1 1 4 . HE1 H -4.743 2.117 -0.497 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HE1 . . . . . . . . . c30347_6b35 1
. 2 . 254 . 1 1 4 . HE2 H -5.885 1.236 3.569 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HE2 . . . . . . . . . c30347_6b35 1
. 2 . 255 . 1 1 4 . HZ H -6.520 1.667 1.195 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HZ . . . . . . . . . c30347_6b35 1
. 2 . 256 . 1 1 4 . N N 0.187 -0.156 3.626 . . . 1.0 . . . . . . . . . . . . A . 4 DPN N . . . . . . . . . c30347_6b35 1
. 2 . 257 . 1 1 4 . O O -2.362 -1.313 2.746 . . . 1.0 . . . . . . . . . . . . A . 4 DPN O . . . . . . . . . c30347_6b35 1
. 2 . 258 . 1 1 5 ASN C C -1.511 -3.405 -0.151 . . . 1.0 . . . . . . . . . . . . A . 5 ASN C . . . . . . . . . c30347_6b35 1
. 2 . 259 . 1 1 5 ASN CA C -2.311 -2.135 0.118 . . . 1.0 . . . . . . . . . . . . A . 5 ASN CA . . . . . . . . . c30347_6b35 1
. 2 . 260 . 1 1 5 ASN CB C -2.967 -1.602 -1.174 . . . 1.0 . . . . . . . . . . . . A . 5 ASN CB . . . . . . . . . c30347_6b35 1
. 2 . 261 . 1 1 5 ASN CG C -1.967 -1.367 -2.287 . . . 1.0 . . . . . . . . . . . . A . 5 ASN CG . . . . . . . . . c30347_6b35 1
. 2 . 262 . 1 1 5 ASN H H -0.697 -0.709 0.154 . . . 1.0 . . . . . . . . . . . . A . 5 ASN H . . . . . . . . . c30347_6b35 1
. 2 . 263 . 1 1 5 ASN HA H -3.106 -2.376 0.824 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HA . . . . . . . . . c30347_6b35 1
. 2 . 264 . 1 1 5 ASN HB2 H -3.711 -2.320 -1.507 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HB2 . . . . . . . . . c30347_6b35 1
. 2 . 265 . 1 1 5 ASN HB3 H -3.481 -0.664 -0.956 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HB3 . . . . . . . . . c30347_6b35 1
. 2 . 266 . 1 1 5 ASN HD21 H -1.579 -1.759 -4.211 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HD21 . . . . . . . . . c30347_6b35 1
. 2 . 267 . 1 1 5 ASN HD22 H -3.069 -2.431 -3.602 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HD22 . . . . . . . . . c30347_6b35 1
. 2 . 268 . 1 1 5 ASN N N -1.430 -1.135 0.724 . . . 1.0 . . . . . . . . . . . . A . 5 ASN N . . . . . . . . . c30347_6b35 1
. 2 . 269 . 1 1 5 ASN ND2 N -2.230 -1.902 -3.454 . . . 1.0 . . . . . . . . . . . . A . 5 ASN ND2 . . . . . . . . . c30347_6b35 1
. 2 . 270 . 1 1 5 ASN O O -0.319 -3.467 0.112 . . . 1.0 . . . . . . . . . . . . A . 5 ASN O . . . . . . . . . c30347_6b35 1
. 2 . 271 . 1 1 5 ASN OD1 O -0.968 -0.721 -2.091 . . . 1.0 . . . . . . . . . . . . A . 5 ASN OD1 . . . . . . . . . c30347_6b35 1
. 2 . 272 . 1 1 6 LYS C C -0.224 -5.714 -1.659 . . . 1.0 . . . . . . . . . . . . A . 6 LYS C . . . . . . . . . c30347_6b35 1
. 2 . 273 . 1 1 6 LYS CA C -1.572 -5.735 -0.923 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CA . . . . . . . . . c30347_6b35 1
. 2 . 274 . 1 1 6 LYS CB C -2.566 -6.605 -1.709 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CB . . . . . . . . . c30347_6b35 1
. 2 . 275 . 1 1 6 LYS CD C -3.162 -8.857 -2.661 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CD . . . . . . . . . c30347_6b35 1
. 2 . 276 . 1 1 6 LYS CE C -2.696 -10.299 -2.843 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CE . . . . . . . . . c30347_6b35 1
. 2 . 277 . 1 1 6 LYS CG C -2.157 -8.072 -1.832 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CG . . . . . . . . . c30347_6b35 1
. 2 . 278 . 1 1 6 LYS H H -3.154 -4.299 -0.909 . . . 1.0 . . . . . . . . . . . . A . 6 LYS H . . . . . . . . . c30347_6b35 1
. 2 . 279 . 1 1 6 LYS HA H -1.394 -6.207 0.046 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HA . . . . . . . . . c30347_6b35 1
. 2 . 280 . 1 1 6 LYS HB2 H -3.534 -6.558 -1.210 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HB2 . . . . . . . . . c30347_6b35 1
. 2 . 281 . 1 1 6 LYS HB3 H -2.675 -6.190 -2.710 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HB3 . . . . . . . . . c30347_6b35 1
. 2 . 282 . 1 1 6 LYS HD2 H -4.132 -8.845 -2.164 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HD2 . . . . . . . . . c30347_6b35 1
. 2 . 283 . 1 1 6 LYS HD3 H -3.256 -8.386 -3.638 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HD3 . . . . . . . . . c30347_6b35 1
. 2 . 284 . 1 1 6 LYS HE2 H -1.668 -10.296 -3.214 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HE2 . . . . . . . . . c30347_6b35 1
. 2 . 285 . 1 1 6 LYS HE3 H -2.717 -10.808 -1.875 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HE3 . . . . . . . . . c30347_6b35 1
. 2 . 286 . 1 1 6 LYS HG2 H -1.184 -8.132 -2.315 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HG2 . . . . . . . . . c30347_6b35 1
. 2 . 287 . 1 1 6 LYS HG3 H -2.086 -8.515 -0.837 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HG3 . . . . . . . . . c30347_6b35 1
. 2 . 288 . 1 1 6 LYS HZ1 H -4.526 -11.029 -3.505 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ1 . . . . . . . . . c30347_6b35 1
. 2 . 289 . 1 1 6 LYS HZ2 H -3.252 -12.003 -3.893 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ2 . . . . . . . . . c30347_6b35 1
. 2 . 290 . 1 1 6 LYS HZ3 H -3.503 -10.603 -4.731 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ3 . . . . . . . . . c30347_6b35 1
. 2 . 291 . 1 1 6 LYS N N -2.181 -4.420 -0.680 . . . 1.0 . . . . . . . . . . . . A . 6 LYS N . . . . . . . . . c30347_6b35 1
. 2 . 292 . 1 1 6 LYS NZ N -3.564 -11.044 -3.820 . . . 1.0 . . . . . . . . . . . . A . 6 LYS NZ . . . . . . . . . c30347_6b35 1
. 2 . 293 . 1 1 6 LYS O O 0.633 -6.542 -1.381 . . . 1.0 . . . . . . . . . . . . A . 6 LYS O . . . . . . . . . c30347_6b35 1
. 2 . 294 . 1 1 7 TYR C C 2.118 -3.574 -3.116 . . . 1.0 . . . . . . . . . . . . A . 7 TYR C . . . . . . . . . c30347_6b35 1
. 2 . 295 . 1 1 7 TYR CA C 1.186 -4.754 -3.393 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CA . . . . . . . . . c30347_6b35 1
. 2 . 296 . 1 1 7 TYR CB C 0.818 -4.774 -4.878 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CB . . . . . . . . . c30347_6b35 1
. 2 . 297 . 1 1 7 TYR CD1 C 0.284 -7.266 -4.986 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CD1 . . . . . . . . . c30347_6b35 1
. 2 . 298 . 1 1 7 TYR CD2 C -1.335 -5.697 -5.877 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CD2 . . . . . . . . . c30347_6b35 1
. 2 . 299 . 1 1 7 TYR CE1 C -0.570 -8.349 -5.334 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CE1 . . . . . . . . . c30347_6b35 1
. 2 . 300 . 1 1 7 TYR CE2 C -2.189 -6.779 -6.230 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CE2 . . . . . . . . . c30347_6b35 1
. 2 . 301 . 1 1 7 TYR CG C -0.091 -5.931 -5.252 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CG . . . . . . . . . c30347_6b35 1
. 2 . 302 . 1 1 7 TYR CZ C -1.796 -8.092 -5.953 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CZ . . . . . . . . . c30347_6b35 1
. 2 . 303 . 1 1 7 TYR H H -0.752 -4.103 -2.768 . . . 1.0 . . . . . . . . . . . . A . 7 TYR H . . . . . . . . . c30347_6b35 1
. 2 . 304 . 1 1 7 TYR HA H 1.752 -5.661 -3.184 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HA . . . . . . . . . c30347_6b35 1
. 2 . 305 . 1 1 7 TYR HB2 H 0.316 -3.839 -5.127 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HB2 . . . . . . . . . c30347_6b35 1
. 2 . 306 . 1 1 7 TYR HB3 H 1.732 -4.841 -5.465 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HB3 . . . . . . . . . c30347_6b35 1
. 2 . 307 . 1 1 7 TYR HD1 H 1.238 -7.472 -4.514 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HD1 . . . . . . . . . c30347_6b35 1
. 2 . 308 . 1 1 7 TYR HD2 H -1.641 -4.685 -6.101 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HD2 . . . . . . . . . c30347_6b35 1
. 2 . 309 . 1 1 7 TYR HE1 H -0.268 -9.364 -5.131 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HE1 . . . . . . . . . c30347_6b35 1
. 2 . 310 . 1 1 7 TYR HE2 H -3.135 -6.587 -6.713 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HE2 . . . . . . . . . c30347_6b35 1
. 2 . 311 . 1 1 7 TYR HH H -3.342 -8.863 -6.869 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HH . . . . . . . . . c30347_6b35 1
. 2 . 312 . 1 1 7 TYR N N -0.041 -4.787 -2.592 . . . 1.0 . . . . . . . . . . . . A . 7 TYR N . . . . . . . . . c30347_6b35 1
. 2 . 313 . 1 1 7 TYR O O 3.243 -3.561 -3.599 . . . 1.0 . . . . . . . . . . . . A . 7 TYR O . . . . . . . . . c30347_6b35 1
. 2 . 314 . 1 1 7 TYR OH O -2.628 -9.134 -6.284 . . . 1.0 . . . . . . . . . . . . A . 7 TYR OH . . . . . . . . . c30347_6b35 1
. 2 . 315 . 1 1 8 VAL C C 2.376 -1.088 -0.542 . . . 1.0 . . . . . . . . . . . . A . 8 VAL C . . . . . . . . . c30347_6b35 1
. 2 . 316 . 1 1 8 VAL CA C 2.492 -1.427 -2.034 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CA . . . . . . . . . c30347_6b35 1
. 2 . 317 . 1 1 8 VAL CB C 2.119 -0.221 -2.975 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CB . . . . . . . . . c30347_6b35 1
. 2 . 318 . 1 1 8 VAL CG1 C 1.969 1.091 -2.211 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CG1 . . . . . . . . . c30347_6b35 1
. 2 . 319 . 1 1 8 VAL CG2 C 3.174 -0.071 -4.075 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CG2 . . . . . . . . . c30347_6b35 1
. 2 . 320 . 1 1 8 VAL H H 0.747 -2.626 -1.952 . . . 1.0 . . . . . . . . . . . . A . 8 VAL H . . . . . . . . . c30347_6b35 1
. 2 . 321 . 1 1 8 VAL HA H 3.534 -1.682 -2.226 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HA . . . . . . . . . c30347_6b35 1
. 2 . 322 . 1 1 8 VAL HB H 1.168 -0.446 -3.451 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HB . . . . . . . . . c30347_6b35 1
. 2 . 323 . 1 1 8 VAL HG11 H 1.750 1.896 -2.911 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG11 . . . . . . . . . c30347_6b35 1
. 2 . 324 . 1 1 8 VAL HG12 H 2.888 1.323 -1.673 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG12 . . . . . . . . . c30347_6b35 1
. 2 . 325 . 1 1 8 VAL HG13 H 1.138 1.001 -1.511 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG13 . . . . . . . . . c30347_6b35 1
. 2 . 326 . 1 1 8 VAL HG21 H 4.138 0.187 -3.635 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG21 . . . . . . . . . c30347_6b35 1
. 2 . 327 . 1 1 8 VAL HG22 H 2.872 0.716 -4.767 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG22 . . . . . . . . . c30347_6b35 1
. 2 . 328 . 1 1 8 VAL HG23 H 3.267 -1.010 -4.625 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG23 . . . . . . . . . c30347_6b35 1
. 2 . 329 . 1 1 8 VAL N N 1.668 -2.592 -2.346 . . . 1.0 . . . . . . . . . . . . A . 8 VAL N . . . . . . . . . c30347_6b35 1
. 2 . 330 . 1 1 8 VAL O O 1.284 -0.991 0.025 . . . 1.0 . . . . . . . . . . . . A . 8 VAL O . . . . . . . . . c30347_6b35 1
. 2 . 331 . 1 1 9 ORN C C 3.879 1.003 1.551 . . . 1.0 . . . . . . . . . . . . A . 9 ORN C . . . . . . . . . c30347_6b35 1
. 2 . 332 . 1 1 9 ORN CA C 3.715 -0.533 1.476 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CA . . . . . . . . . c30347_6b35 1
. 2 . 333 . 1 1 9 ORN CB C 4.957 -1.266 2.063 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CB . . . . . . . . . c30347_6b35 1
. 2 . 334 . 1 1 9 ORN CD C 5.943 -3.481 2.803 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CD . . . . . . . . . c30347_6b35 1
. 2 . 335 . 1 1 9 ORN CG C 4.665 -2.768 2.299 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CG . . . . . . . . . c30347_6b35 1
. 2 . 336 . 1 1 9 ORN H H 4.387 -0.974 -0.489 . . . 1.0 . . . . . . . . . . . . A . 9 ORN H . . . . . . . . . c30347_6b35 1
. 2 . 337 . 1 1 9 ORN HA H 2.827 -0.821 2.039 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HA . . . . . . . . . c30347_6b35 1
. 2 . 338 . 1 1 9 ORN HB2 H 5.792 -1.163 1.365 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HB2 . . . . . . . . . c30347_6b35 1
. 2 . 339 . 1 1 9 ORN HB3 H 5.244 -0.807 3.011 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HB3 . . . . . . . . . c30347_6b35 1
. 2 . 340 . 1 1 9 ORN HD2 H 6.637 -3.602 1.968 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HD2 . . . . . . . . . c30347_6b35 1
. 2 . 341 . 1 1 9 ORN HD3 H 6.422 -2.854 3.562 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HD3 . . . . . . . . . c30347_6b35 1
. 2 . 342 . 1 1 9 ORN HE1 H 6.498 -5.200 3.791 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HE1 . . . . . . . . . c30347_6b35 1
. 2 . 343 . 1 1 9 ORN HE2 H 4.961 -4.716 4.135 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HE2 . . . . . . . . . c30347_6b35 1
. 2 . 344 . 1 1 9 ORN HE3 H 5.300 -5.446 2.691 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HE3 . . . . . . . . . c30347_6b35 1
. 2 . 345 . 1 1 9 ORN HG2 H 3.875 -2.867 3.047 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HG2 . . . . . . . . . c30347_6b35 1
. 2 . 346 . 1 1 9 ORN HG3 H 4.334 -3.220 1.359 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HG3 . . . . . . . . . c30347_6b35 1
. 2 . 347 . 1 1 9 ORN N N 3.550 -0.934 0.070 . . . 1.0 . . . . . . . . . . . . A . 9 ORN N . . . . . . . . . c30347_6b35 1
. 2 . 348 . 1 1 9 ORN NE N 5.649 -4.813 3.398 . . . 1.0 . . . . . . . . . . . . A . 9 ORN NE . . . . . . . . . c30347_6b35 1
. 2 . 349 . 1 1 9 ORN O O 4.409 1.613 0.612 . . . 1.0 . . . . . . . . . . . . A . 9 ORN O . . . . . . . . . c30347_6b35 1
. 2 . 350 . 1 1 10 LEU C C 4.147 3.400 4.106 . . . 1.0 . . . . . . . . . . . . A . 10 LEU C . . . . . . . . . c30347_6b35 1
. 2 . 351 . 1 1 10 LEU CA C 3.390 3.048 2.830 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CA . . . . . . . . . c30347_6b35 1
. 2 . 352 . 1 1 10 LEU CB C 1.934 3.528 2.874 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CB . . . . . . . . . c30347_6b35 1
. 2 . 353 . 1 1 10 LEU CD1 C 2.222 5.813 1.777 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CD1 . . . . . . . . . c30347_6b35 1
. 2 . 354 . 1 1 10 LEU CD2 C 1.500 3.851 0.386 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CD2 . . . . . . . . . c30347_6b35 1
. 2 . 355 . 1 1 10 LEU CG C 1.439 4.496 1.778 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CG . . . . . . . . . c30347_6b35 1
. 2 . 356 . 1 1 10 LEU H H 3.080 1.071 3.413 . . . 1.0 . . . . . . . . . . . . A . 10 LEU H . . . . . . . . . c30347_6b35 1
. 2 . 357 . 1 1 10 LEU HA H 3.881 3.494 2.002 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HA . . . . . . . . . c30347_6b35 1
. 2 . 358 . 1 1 10 LEU HB2 H 1.329 2.645 2.815 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HB2 . . . . . . . . . c30347_6b35 1
. 2 . 359 . 1 1 10 LEU HB3 H 1.734 3.982 3.841 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HB3 . . . . . . . . . c30347_6b35 1
. 2 . 360 . 1 1 10 LEU HD11 H 2.136 6.292 2.752 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD11 . . . . . . . . . c30347_6b35 1
. 2 . 361 . 1 1 10 LEU HD12 H 1.803 6.480 1.022 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD12 . . . . . . . . . c30347_6b35 1
. 2 . 362 . 1 1 10 LEU HD13 H 3.272 5.630 1.546 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD13 . . . . . . . . . c30347_6b35 1
. 2 . 363 . 1 1 10 LEU HD21 H 1.014 4.507 -0.337 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD21 . . . . . . . . . c30347_6b35 1
. 2 . 364 . 1 1 10 LEU HD22 H 0.979 2.893 0.402 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD22 . . . . . . . . . c30347_6b35 1
. 2 . 365 . 1 1 10 LEU HD23 H 2.535 3.693 0.084 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD23 . . . . . . . . . c30347_6b35 1
. 2 . 366 . 1 1 10 LEU HG H 0.397 4.727 1.991 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HG . . . . . . . . . c30347_6b35 1
. 2 . 367 . 1 1 10 LEU N N 3.420 1.606 2.651 . . . 1.0 . . . . . . . . . . . . A . 10 LEU N . . . . . . . . . c30347_6b35 1
. 2 . 368 . 1 1 10 LEU O O 4.835 2.540 4.656 . . . 1.0 . . . . . . . . . . . . A . 10 LEU O . . . . . . . . . c30347_6b35 1
. 3 . 369 . 1 1 1 . C C 3.351 4.562 6.966 . . . 1.0 . . . . . . . . . . . . A . 1 DPN C . . . . . . . . . c30347_6b35 1
. 3 . 370 . 1 1 1 . CA C 4.072 4.894 5.660 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CA . . . . . . . . . c30347_6b35 1
. 3 . 371 . 1 1 1 . CB C 5.558 4.697 5.694 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CB . . . . . . . . . c30347_6b35 1
. 3 . 372 . 1 1 1 . CD1 C 6.730 5.825 7.635 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CD1 . . . . . . . . . c30347_6b35 1
. 3 . 373 . 1 1 1 . CD2 C 6.578 7.002 5.517 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CD2 . . . . . . . . . c30347_6b35 1
. 3 . 374 . 1 1 1 . CE1 C 7.418 6.930 8.204 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CE1 . . . . . . . . . c30347_6b35 1
. 3 . 375 . 1 1 1 . CE2 C 7.262 8.113 6.075 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CE2 . . . . . . . . . c30347_6b35 1
. 3 . 376 . 1 1 1 . CG C 6.304 5.858 6.294 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CG . . . . . . . . . c30347_6b35 1
. 3 . 377 . 1 1 1 . CZ C 7.679 8.075 7.421 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CZ . . . . . . . . . c30347_6b35 1
. 3 . 378 . 1 1 1 . H1 H 2.888 4.879 3.906 . . . 1.0 . . . . . . . . . . . . A . 1 DPN H1 . . . . . . . . . c30347_6b35 1
. 3 . 379 . 1 1 1 . HA H 3.962 5.985 5.583 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HA . . . . . . . . . c30347_6b35 1
. 3 . 380 . 1 1 1 . HB2 H 5.809 3.778 6.225 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HB2 . . . . . . . . . c30347_6b35 1
. 3 . 381 . 1 1 1 . HB3 H 5.825 4.605 4.643 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HB3 . . . . . . . . . c30347_6b35 1
. 3 . 382 . 1 1 1 . HD1 H 6.525 4.955 8.242 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HD1 . . . . . . . . . c30347_6b35 1
. 3 . 383 . 1 1 1 . HD2 H 6.256 7.039 4.486 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HD2 . . . . . . . . . c30347_6b35 1
. 3 . 384 . 1 1 1 . HE1 H 7.732 6.896 9.237 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HE1 . . . . . . . . . c30347_6b35 1
. 3 . 385 . 1 1 1 . HE2 H 7.458 8.986 5.472 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HE2 . . . . . . . . . c30347_6b35 1
. 3 . 386 . 1 1 1 . HZ H 8.194 8.922 7.852 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HZ . . . . . . . . . c30347_6b35 1
. 3 . 387 . 1 1 1 . N N 3.518 4.316 4.413 . . . 1.0 . . . . . . . . . . . . A . 1 DPN N . . . . . . . . . c30347_6b35 1
. 3 . 388 . 1 1 1 . O O 3.292 5.406 7.846 . . . 1.0 . . . . . . . . . . . . A . 1 DPN O . . . . . . . . . c30347_6b35 1
. 3 . 389 . 1 1 2 BE2 C C 1.511 0.645 6.662 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C . . . . . . . . . c30347_6b35 1
. 3 . 390 . 1 1 2 BE2 C1 C 1.376 1.432 7.966 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C1 . . . . . . . . . c30347_6b35 1
. 3 . 391 . 1 1 2 BE2 C2 C 2.005 2.708 8.140 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C2 . . . . . . . . . c30347_6b35 1
. 3 . 392 . 1 1 2 BE2 C3 C 1.837 3.382 9.381 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C3 . . . . . . . . . c30347_6b35 1
. 3 . 393 . 1 1 2 BE2 C4 C 1.068 2.829 10.409 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C4 . . . . . . . . . c30347_6b35 1
. 3 . 394 . 1 1 2 BE2 C5 C 0.450 1.597 10.238 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C5 . . . . . . . . . c30347_6b35 1
. 3 . 395 . 1 1 2 BE2 C6 C 0.597 0.897 9.038 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C6 . . . . . . . . . c30347_6b35 1
. 3 . 396 . 1 1 2 BE2 H3 H 2.296 4.341 9.569 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H3 . . . . . . . . . c30347_6b35 1
. 3 . 397 . 1 1 2 BE2 H4 H 0.950 3.370 11.345 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H4 . . . . . . . . . c30347_6b35 1
. 3 . 398 . 1 1 2 BE2 H5 H -0.150 1.176 11.041 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H5 . . . . . . . . . c30347_6b35 1
. 3 . 399 . 1 1 2 BE2 H6 H 0.107 -0.063 8.952 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H6 . . . . . . . . . c30347_6b35 1
. 3 . 400 . 1 1 2 BE2 HN21 H 2.910 2.682 6.255 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 HN21 . . . . . . . . . c30347_6b35 1
. 3 . 401 . 1 1 2 BE2 N2 N 2.782 3.290 7.059 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 N2 . . . . . . . . . c30347_6b35 1
. 3 . 402 . 1 1 2 BE2 O1 O 2.261 0.979 5.756 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 O1 . . . . . . . . . c30347_6b35 1
. 3 . 403 . 1 1 3 PHE C C -0.230 -0.786 4.375 . . . 1.0 . . . . . . . . . . . . A . 3 PHE C . . . . . . . . . c30347_6b35 1
. 3 . 404 . 1 1 3 PHE CA C 0.723 -1.367 5.405 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CA . . . . . . . . . c30347_6b35 1
. 3 . 405 . 1 1 3 PHE CB C 0.253 -2.771 5.800 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CB . . . . . . . . . c30347_6b35 1
. 3 . 406 . 1 1 3 PHE CD1 C 0.672 -3.411 8.211 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CD1 . . . . . . . . . c30347_6b35 1
. 3 . 407 . 1 1 3 PHE CD2 C 2.315 -4.042 6.539 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CD2 . . . . . . . . . c30347_6b35 1
. 3 . 408 . 1 1 3 PHE CE1 C 1.455 -4.022 9.222 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CE1 . . . . . . . . . c30347_6b35 1
. 3 . 409 . 1 1 3 PHE CE2 C 3.108 -4.659 7.541 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CE2 . . . . . . . . . c30347_6b35 1
. 3 . 410 . 1 1 3 PHE CG C 1.097 -3.415 6.867 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CG . . . . . . . . . c30347_6b35 1
. 3 . 411 . 1 1 3 PHE CZ C 2.675 -4.644 8.886 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CZ . . . . . . . . . c30347_6b35 1
. 3 . 412 . 1 1 3 PHE H H 0.099 -0.680 7.328 . . . 1.0 . . . . . . . . . . . . A . 3 PHE H . . . . . . . . . c30347_6b35 1
. 3 . 413 . 1 1 3 PHE HA H 1.727 -1.417 4.993 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HA . . . . . . . . . c30347_6b35 1
. 3 . 414 . 1 1 3 PHE HB2 H -0.774 -2.708 6.161 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HB2 . . . . . . . . . c30347_6b35 1
. 3 . 415 . 1 1 3 PHE HB3 H 0.266 -3.405 4.913 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HB3 . . . . . . . . . c30347_6b35 1
. 3 . 416 . 1 1 3 PHE HD1 H -0.266 -2.943 8.478 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HD1 . . . . . . . . . c30347_6b35 1
. 3 . 417 . 1 1 3 PHE HD2 H 2.647 -4.060 5.512 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HD2 . . . . . . . . . c30347_6b35 1
. 3 . 418 . 1 1 3 PHE HE1 H 1.115 -4.017 10.248 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HE1 . . . . . . . . . c30347_6b35 1
. 3 . 419 . 1 1 3 PHE HE2 H 4.036 -5.143 7.279 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HE2 . . . . . . . . . c30347_6b35 1
. 3 . 420 . 1 1 3 PHE HZ H 3.272 -5.117 9.652 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HZ . . . . . . . . . c30347_6b35 1
. 3 . 421 . 1 1 3 PHE N N 0.714 -0.477 6.563 . . . 1.0 . . . . . . . . . . . . A . 3 PHE N . . . . . . . . . c30347_6b35 1
. 3 . 422 . 1 1 3 PHE O O -1.332 -0.388 4.723 . . . 1.0 . . . . . . . . . . . . A . 3 PHE O . . . . . . . . . c30347_6b35 1
. 3 . 423 . 1 1 4 . C C -1.378 -1.233 1.334 . . . 1.0 . . . . . . . . . . . . A . 4 DPN C . . . . . . . . . c30347_6b35 1
. 3 . 424 . 1 1 4 . CA C -0.447 -0.195 1.951 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CA . . . . . . . . . c30347_6b35 1
. 3 . 425 . 1 1 4 . CB C -1.147 1.165 2.196 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CB . . . . . . . . . c30347_6b35 1
. 3 . 426 . 1 1 4 . CD1 C -3.031 1.433 0.523 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CD1 . . . . . . . . . c30347_6b35 1
. 3 . 427 . 1 1 4 . CD2 C -3.593 0.953 2.835 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CD2 . . . . . . . . . c30347_6b35 1
. 3 . 428 . 1 1 4 . CE1 C -4.407 1.447 0.185 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CE1 . . . . . . . . . c30347_6b35 1
. 3 . 429 . 1 1 4 . CE2 C -4.971 0.965 2.510 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CE2 . . . . . . . . . c30347_6b35 1
. 3 . 430 . 1 1 4 . CG C -2.616 1.180 1.846 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CG . . . . . . . . . c30347_6b35 1
. 3 . 431 . 1 1 4 . CZ C -5.378 1.212 1.183 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CZ . . . . . . . . . c30347_6b35 1
. 3 . 432 . 1 1 4 . HA H 0.323 -0.004 1.209 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HA . . . . . . . . . c30347_6b35 1
. 3 . 433 . 1 1 4 . HB2 H -1.022 1.465 3.233 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HB2 . . . . . . . . . c30347_6b35 1
. 3 . 434 . 1 1 4 . HB3 H -0.656 1.909 1.577 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HB3 . . . . . . . . . c30347_6b35 1
. 3 . 435 . 1 1 4 . HD1 H -2.293 1.617 -0.245 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HD1 . . . . . . . . . c30347_6b35 1
. 3 . 436 . 1 1 4 . HD2 H -3.290 0.767 3.854 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HD2 . . . . . . . . . c30347_6b35 1
. 3 . 437 . 1 1 4 . HE1 H -4.714 1.646 -0.831 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HE1 . . . . . . . . . c30347_6b35 1
. 3 . 438 . 1 1 4 . HE2 H -5.709 0.793 3.280 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HE2 . . . . . . . . . c30347_6b35 1
. 3 . 439 . 1 1 4 . HZ H -6.429 1.230 0.933 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HZ . . . . . . . . . c30347_6b35 1
. 3 . 440 . 1 1 4 . N N 0.245 -0.752 3.132 . . . 1.0 . . . . . . . . . . . . A . 4 DPN N . . . . . . . . . c30347_6b35 1
. 3 . 441 . 1 1 4 . O O -2.192 -1.859 2.011 . . . 1.0 . . . . . . . . . . . . A . 4 DPN O . . . . . . . . . c30347_6b35 1
. 3 . 442 . 1 1 5 ASN C C -1.286 -3.617 -0.980 . . . 1.0 . . . . . . . . . . . . A . 5 ASN C . . . . . . . . . c30347_6b35 1
. 3 . 443 . 1 1 5 ASN CA C -2.095 -2.360 -0.693 . . . 1.0 . . . . . . . . . . . . A . 5 ASN CA . . . . . . . . . c30347_6b35 1
. 3 . 444 . 1 1 5 ASN CB C -2.654 -1.733 -1.987 . . . 1.0 . . . . . . . . . . . . A . 5 ASN CB . . . . . . . . . c30347_6b35 1
. 3 . 445 . 1 1 5 ASN CG C -1.572 -1.356 -2.972 . . . 1.0 . . . . . . . . . . . . A . 5 ASN CG . . . . . . . . . c30347_6b35 1
. 3 . 446 . 1 1 5 ASN H H -0.499 -0.929 -0.473 . . . 1.0 . . . . . . . . . . . . A . 5 ASN H . . . . . . . . . c30347_6b35 1
. 3 . 447 . 1 1 5 ASN HA H -2.937 -2.634 -0.057 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HA . . . . . . . . . c30347_6b35 1
. 3 . 448 . 1 1 5 ASN HB2 H -3.340 -2.436 -2.452 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HB2 . . . . . . . . . c30347_6b35 1
. 3 . 449 . 1 1 5 ASN HB3 H -3.218 -0.835 -1.730 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HB3 . . . . . . . . . c30347_6b35 1
. 3 . 450 . 1 1 5 ASN HD21 H -0.908 -1.662 -4.835 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HD21 . . . . . . . . . c30347_6b35 1
. 3 . 451 . 1 1 5 ASN HD22 H -2.352 -2.546 -4.408 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HD22 . . . . . . . . . c30347_6b35 1
. 3 . 452 . 1 1 5 ASN N N -1.237 -1.427 0.035 . . . 1.0 . . . . . . . . . . . . A . 5 ASN N . . . . . . . . . c30347_6b35 1
. 3 . 453 . 1 1 5 ASN ND2 N -1.619 -1.906 -4.162 . . . 1.0 . . . . . . . . . . . . A . 5 ASN ND2 . . . . . . . . . c30347_6b35 1
. 3 . 454 . 1 1 5 ASN O O -0.117 -3.701 -0.638 . . . 1.0 . . . . . . . . . . . . A . 5 ASN O . . . . . . . . . c30347_6b35 1
. 3 . 455 . 1 1 5 ASN OD1 O -0.708 -0.578 -2.660 . . . 1.0 . . . . . . . . . . . . A . 5 ASN OD1 . . . . . . . . . c30347_6b35 1
. 3 . 456 . 1 1 6 LYS C C 0.067 -5.868 -2.551 . . . 1.0 . . . . . . . . . . . . A . 6 LYS C . . . . . . . . . c30347_6b35 1
. 3 . 457 . 1 1 6 LYS CA C -1.295 -5.909 -1.858 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CA . . . . . . . . . c30347_6b35 1
. 3 . 458 . 1 1 6 LYS CB C -2.233 -6.785 -2.704 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CB . . . . . . . . . c30347_6b35 1
. 3 . 459 . 1 1 6 LYS CD C -4.206 -7.086 -1.100 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CD . . . . . . . . . c30347_6b35 1
. 3 . 460 . 1 1 6 LYS CE C -5.003 -8.099 -0.265 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CE . . . . . . . . . c30347_6b35 1
. 3 . 461 . 1 1 6 LYS CG C -3.091 -7.773 -1.902 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CG . . . . . . . . . c30347_6b35 1
. 3 . 462 . 1 1 6 LYS H H -2.873 -4.462 -1.902 . . . 1.0 . . . . . . . . . . . . A . 6 LYS H . . . . . . . . . c30347_6b35 1
. 3 . 463 . 1 1 6 LYS HA H -1.140 -6.402 -0.897 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HA . . . . . . . . . c30347_6b35 1
. 3 . 464 . 1 1 6 LYS HB2 H -2.885 -6.142 -3.296 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HB2 . . . . . . . . . c30347_6b35 1
. 3 . 465 . 1 1 6 LYS HB3 H -1.618 -7.364 -3.395 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HB3 . . . . . . . . . c30347_6b35 1
. 3 . 466 . 1 1 6 LYS HD2 H -3.765 -6.352 -0.425 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HD2 . . . . . . . . . c30347_6b35 1
. 3 . 467 . 1 1 6 LYS HD3 H -4.882 -6.576 -1.785 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HD3 . . . . . . . . . c30347_6b35 1
. 3 . 468 . 1 1 6 LYS HE2 H -4.321 -8.599 0.425 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HE2 . . . . . . . . . c30347_6b35 1
. 3 . 469 . 1 1 6 LYS HE3 H -5.753 -7.559 0.320 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HE3 . . . . . . . . . c30347_6b35 1
. 3 . 470 . 1 1 6 LYS HG2 H -3.543 -8.479 -2.597 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HG2 . . . . . . . . . c30347_6b35 1
. 3 . 471 . 1 1 6 LYS HG3 H -2.447 -8.325 -1.216 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HG3 . . . . . . . . . c30347_6b35 1
. 3 . 472 . 1 1 6 LYS HZ1 H -6.206 -9.778 -0.521 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ1 . . . . . . . . . c30347_6b35 1
. 3 . 473 . 1 1 6 LYS HZ2 H -5.010 -9.653 -1.650 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ2 . . . . . . . . . c30347_6b35 1
. 3 . 474 . 1 1 6 LYS HZ3 H -6.342 -8.684 -1.747 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ3 . . . . . . . . . c30347_6b35 1
. 3 . 475 . 1 1 6 LYS N N -1.922 -4.601 -1.604 . . . 1.0 . . . . . . . . . . . . A . 6 LYS N . . . . . . . . . c30347_6b35 1
. 3 . 476 . 1 1 6 LYS NZ N -5.697 -9.137 -1.115 . . . 1.0 . . . . . . . . . . . . A . 6 LYS NZ . . . . . . . . . c30347_6b35 1
. 3 . 477 . 1 1 6 LYS O O 0.866 -6.771 -2.359 . . . 1.0 . . . . . . . . . . . . A . 6 LYS O . . . . . . . . . c30347_6b35 1
. 3 . 478 . 1 1 7 TYR C C 2.476 -3.599 -3.769 . . . 1.0 . . . . . . . . . . . . A . 7 TYR C . . . . . . . . . c30347_6b35 1
. 3 . 479 . 1 1 7 TYR CA C 1.563 -4.773 -4.123 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CA . . . . . . . . . c30347_6b35 1
. 3 . 480 . 1 1 7 TYR CB C 1.214 -4.712 -5.608 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CB . . . . . . . . . c30347_6b35 1
. 3 . 481 . 1 1 7 TYR CD1 C -1.037 -5.399 -6.586 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CD1 . . . . . . . . . c30347_6b35 1
. 3 . 482 . 1 1 7 TYR CD2 C 0.452 -7.139 -5.791 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CD2 . . . . . . . . . c30347_6b35 1
. 3 . 483 . 1 1 7 TYR CE1 C -1.996 -6.385 -6.946 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CE1 . . . . . . . . . c30347_6b35 1
. 3 . 484 . 1 1 7 TYR CE2 C -0.511 -8.124 -6.138 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CE2 . . . . . . . . . c30347_6b35 1
. 3 . 485 . 1 1 7 TYR CG C 0.196 -5.767 -6.004 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CG . . . . . . . . . c30347_6b35 1
. 3 . 486 . 1 1 7 TYR CZ C -1.722 -7.738 -6.711 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CZ . . . . . . . . . c30347_6b35 1
. 3 . 487 . 1 1 7 TYR H H -0.355 -4.113 -3.461 . . . 1.0 . . . . . . . . . . . . A . 7 TYR H . . . . . . . . . c30347_6b35 1
. 3 . 488 . 1 1 7 TYR HA H 2.128 -5.688 -3.948 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HA . . . . . . . . . c30347_6b35 1
. 3 . 489 . 1 1 7 TYR HB2 H 0.801 -3.729 -5.832 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HB2 . . . . . . . . . c30347_6b35 1
. 3 . 490 . 1 1 7 TYR HB3 H 2.122 -4.850 -6.191 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HB3 . . . . . . . . . c30347_6b35 1
. 3 . 491 . 1 1 7 TYR HD1 H -1.252 -4.356 -6.769 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HD1 . . . . . . . . . c30347_6b35 1
. 3 . 492 . 1 1 7 TYR HD2 H 1.391 -7.449 -5.348 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HD2 . . . . . . . . . c30347_6b35 1
. 3 . 493 . 1 1 7 TYR HE1 H -2.932 -6.093 -7.396 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HE1 . . . . . . . . . c30347_6b35 1
. 3 . 494 . 1 1 7 TYR HE2 H -0.303 -9.171 -5.970 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HE2 . . . . . . . . . c30347_6b35 1
. 3 . 495 . 1 1 7 TYR HH H -3.394 -8.333 -7.531 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HH . . . . . . . . . c30347_6b35 1
. 3 . 496 . 1 1 7 TYR N N 0.318 -4.845 -3.355 . . . 1.0 . . . . . . . . . . . . A . 7 TYR N . . . . . . . . . c30347_6b35 1
. 3 . 497 . 1 1 7 TYR O O 3.608 -3.540 -4.229 . . . 1.0 . . . . . . . . . . . . A . 7 TYR O . . . . . . . . . c30347_6b35 1
. 3 . 498 . 1 1 7 TYR OH O -2.649 -8.691 -7.045 . . . 1.0 . . . . . . . . . . . . A . 7 TYR OH . . . . . . . . . c30347_6b35 1
. 3 . 499 . 1 1 8 VAL C C 2.610 -1.199 -1.093 . . . 1.0 . . . . . . . . . . . . A . 8 VAL C . . . . . . . . . c30347_6b35 1
. 3 . 500 . 1 1 8 VAL CA C 2.776 -1.487 -2.594 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CA . . . . . . . . . c30347_6b35 1
. 3 . 501 . 1 1 8 VAL CB C 2.398 -0.265 -3.512 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CB . . . . . . . . . c30347_6b35 1
. 3 . 502 . 1 1 8 VAL CG1 C 2.204 1.025 -2.723 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CG1 . . . . . . . . . c30347_6b35 1
. 3 . 503 . 1 1 8 VAL CG2 C 3.473 -0.063 -4.586 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CG2 . . . . . . . . . c30347_6b35 1
. 3 . 504 . 1 1 8 VAL H H 1.059 -2.728 -2.602 . . . 1.0 . . . . . . . . . . . . A . 8 VAL H . . . . . . . . . c30347_6b35 1
. 3 . 505 . 1 1 8 VAL HA H 3.827 -1.714 -2.766 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HA . . . . . . . . . c30347_6b35 1
. 3 . 506 . 1 1 8 VAL HB H 1.461 -0.497 -4.016 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HB . . . . . . . . . c30347_6b35 1
. 3 . 507 . 1 1 8 VAL HG11 H 1.951 1.834 -3.407 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG11 . . . . . . . . . c30347_6b35 1
. 3 . 508 . 1 1 8 VAL HG12 H 3.114 1.279 -2.185 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG12 . . . . . . . . . c30347_6b35 1
. 3 . 509 . 1 1 8 VAL HG13 H 1.380 0.893 -2.021 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG13 . . . . . . . . . c30347_6b35 1
. 3 . 510 . 1 1 8 VAL HG21 H 3.600 -0.986 -5.156 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG21 . . . . . . . . . c30347_6b35 1
. 3 . 511 . 1 1 8 VAL HG22 H 4.422 0.204 -4.117 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG22 . . . . . . . . . c30347_6b35 1
. 3 . 512 . 1 1 8 VAL HG23 H 3.167 0.734 -5.264 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG23 . . . . . . . . . c30347_6b35 1
. 3 . 513 . 1 1 8 VAL N N 1.988 -2.659 -2.966 . . . 1.0 . . . . . . . . . . . . A . 8 VAL N . . . . . . . . . c30347_6b35 1
. 3 . 514 . 1 1 8 VAL O O 1.497 -1.149 -0.555 . . . 1.0 . . . . . . . . . . . . A . 8 VAL O . . . . . . . . . c30347_6b35 1
. 3 . 515 . 1 1 9 ORN C C 3.723 0.951 1.028 . . . 1.0 . . . . . . . . . . . . A . 9 ORN C . . . . . . . . . c30347_6b35 1
. 3 . 516 . 1 1 9 ORN CA C 3.888 -0.586 0.954 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CA . . . . . . . . . c30347_6b35 1
. 3 . 517 . 1 1 9 ORN CB C 5.288 -1.013 1.490 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CB . . . . . . . . . c30347_6b35 1
. 3 . 518 . 1 1 9 ORN CD C 6.689 -2.917 2.451 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CD . . . . . . . . . c30347_6b35 1
. 3 . 519 . 1 1 9 ORN CG C 5.285 -2.484 1.976 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CG . . . . . . . . . c30347_6b35 1
. 3 . 520 . 1 1 9 ORN H H 4.615 -1.074 -0.983 . . . 1.0 . . . . . . . . . . . . A . 9 ORN H . . . . . . . . . c30347_6b35 1
. 3 . 521 . 1 1 9 ORN HA H 3.108 -1.053 1.554 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HA . . . . . . . . . c30347_6b35 1
. 3 . 522 . 1 1 9 ORN HB2 H 6.027 -0.893 0.694 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HB2 . . . . . . . . . c30347_6b35 1
. 3 . 523 . 1 1 9 ORN HB3 H 5.571 -0.363 2.319 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HB3 . . . . . . . . . c30347_6b35 1
. 3 . 524 . 1 1 9 ORN HD2 H 6.690 -3.999 2.605 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HD2 . . . . . . . . . c30347_6b35 1
. 3 . 525 . 1 1 9 ORN HD3 H 7.420 -2.677 1.675 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HD3 . . . . . . . . . c30347_6b35 1
. 3 . 526 . 1 1 9 ORN HE1 H 6.417 -2.482 4.449 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HE1 . . . . . . . . . c30347_6b35 1
. 3 . 527 . 1 1 9 ORN HE2 H 8.002 -2.550 3.999 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HE2 . . . . . . . . . c30347_6b35 1
. 3 . 528 . 1 1 9 ORN HE3 H 7.082 -1.242 3.589 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HE3 . . . . . . . . . c30347_6b35 1
. 3 . 529 . 1 1 9 ORN HG2 H 4.574 -2.596 2.797 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HG2 . . . . . . . . . c30347_6b35 1
. 3 . 530 . 1 1 9 ORN HG3 H 4.977 -3.131 1.152 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HG3 . . . . . . . . . c30347_6b35 1
. 3 . 531 . 1 1 9 ORN N N 3.764 -1.035 -0.443 . . . 1.0 . . . . . . . . . . . . A . 9 ORN N . . . . . . . . . c30347_6b35 1
. 3 . 532 . 1 1 9 ORN NE N 7.076 -2.246 3.720 . . . 1.0 . . . . . . . . . . . . A . 9 ORN NE . . . . . . . . . c30347_6b35 1
. 3 . 533 . 1 1 9 ORN O O 4.163 1.655 0.112 . . . 1.0 . . . . . . . . . . . . A . 9 ORN O . . . . . . . . . c30347_6b35 1
. 3 . 534 . 1 1 10 LEU C C 3.847 3.146 3.862 . . . 1.0 . . . . . . . . . . . . A . 10 LEU C . . . . . . . . . c30347_6b35 1
. 3 . 535 . 1 1 10 LEU CA C 3.247 2.878 2.479 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CA . . . . . . . . . c30347_6b35 1
. 3 . 536 . 1 1 10 LEU CB C 1.802 3.372 2.353 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CB . . . . . . . . . c30347_6b35 1
. 3 . 537 . 1 1 10 LEU CD1 C 2.640 5.537 1.182 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CD1 . . . . . . . . . c30347_6b35 1
. 3 . 538 . 1 1 10 LEU CD2 C 0.256 4.854 1.128 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CD2 . . . . . . . . . c30347_6b35 1
. 3 . 539 . 1 1 10 LEU CG C 1.513 4.843 1.968 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CG . . . . . . . . . c30347_6b35 1
. 3 . 540 . 1 1 10 LEU H H 3.015 0.847 2.932 . . . 1.0 . . . . . . . . . . . . A . 10 LEU H . . . . . . . . . c30347_6b35 1
. 3 . 541 . 1 1 10 LEU HA H 3.845 3.376 1.743 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HA . . . . . . . . . c30347_6b35 1
. 3 . 542 . 1 1 10 LEU HB2 H 1.337 2.756 1.590 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HB2 . . . . . . . . . c30347_6b35 1
. 3 . 543 . 1 1 10 LEU HB3 H 1.286 3.159 3.290 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HB3 . . . . . . . . . c30347_6b35 1
. 3 . 544 . 1 1 10 LEU HD11 H 2.882 4.956 0.289 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD11 . . . . . . . . . c30347_6b35 1
. 3 . 545 . 1 1 10 LEU HD12 H 3.526 5.634 1.807 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD12 . . . . . . . . . c30347_6b35 1
. 3 . 546 . 1 1 10 LEU HD13 H 2.313 6.535 0.881 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD13 . . . . . . . . . c30347_6b35 1
. 3 . 547 . 1 1 10 LEU HD21 H -0.562 4.395 1.684 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD21 . . . . . . . . . c30347_6b35 1
. 3 . 548 . 1 1 10 LEU HD22 H 0.429 4.296 0.208 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD22 . . . . . . . . . c30347_6b35 1
. 3 . 549 . 1 1 10 LEU HD23 H -0.012 5.880 0.884 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD23 . . . . . . . . . c30347_6b35 1
. 3 . 550 . 1 1 10 LEU HG H 1.330 5.410 2.879 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HG . . . . . . . . . c30347_6b35 1
. 3 . 551 . 1 1 10 LEU N N 3.304 1.452 2.195 . . . 1.0 . . . . . . . . . . . . A . 10 LEU N . . . . . . . . . c30347_6b35 1
. 3 . 552 . 1 1 10 LEU O O 4.568 2.296 4.386 . . . 1.0 . . . . . . . . . . . . A . 10 LEU O . . . . . . . . . c30347_6b35 1
. 4 . 553 . 1 1 1 . C C 4.098 4.936 6.708 . . . 1.0 . . . . . . . . . . . . A . 1 DPN C . . . . . . . . . c30347_6b35 1
. 4 . 554 . 1 1 1 . CA C 4.609 5.175 5.285 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CA . . . . . . . . . c30347_6b35 1
. 4 . 555 . 1 1 1 . CB C 6.091 5.043 5.114 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CB . . . . . . . . . c30347_6b35 1
. 4 . 556 . 1 1 1 . CD1 C 6.956 7.375 4.650 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CD1 . . . . . . . . . c30347_6b35 1
. 4 . 557 . 1 1 1 . CD2 C 7.477 6.348 6.787 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CD2 . . . . . . . . . c30347_6b35 1
. 4 . 558 . 1 1 1 . CE1 C 7.659 8.547 5.033 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CE1 . . . . . . . . . c30347_6b35 1
. 4 . 559 . 1 1 1 . CE2 C 8.185 7.514 7.181 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CE2 . . . . . . . . . c30347_6b35 1
. 4 . 560 . 1 1 1 . CG C 6.859 6.274 5.524 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CG . . . . . . . . . c30347_6b35 1
. 4 . 561 . 1 1 1 . CZ C 8.272 8.615 6.301 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CZ . . . . . . . . . c30347_6b35 1
. 4 . 562 . 1 1 1 . H1 H 3.180 4.910 3.752 . . . 1.0 . . . . . . . . . . . . A . 1 DPN H1 . . . . . . . . . c30347_6b35 1
. 4 . 563 . 1 1 1 . HA H 4.424 6.246 5.120 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HA . . . . . . . . . c30347_6b35 1
. 4 . 564 . 1 1 1 . HB2 H 6.459 4.174 5.659 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HB2 . . . . . . . . . c30347_6b35 1
. 4 . 565 . 1 1 1 . HB3 H 6.203 4.888 4.043 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HB3 . . . . . . . . . c30347_6b35 1
. 4 . 566 . 1 1 1 . HD1 H 6.486 7.332 3.678 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HD1 . . . . . . . . . c30347_6b35 1
. 4 . 567 . 1 1 1 . HD2 H 7.406 5.513 7.468 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HD2 . . . . . . . . . c30347_6b35 1
. 4 . 568 . 1 1 1 . HE1 H 7.718 9.388 4.358 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HE1 . . . . . . . . . c30347_6b35 1
. 4 . 569 . 1 1 1 . HE2 H 8.648 7.561 8.154 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HE2 . . . . . . . . . c30347_6b35 1
. 4 . 570 . 1 1 1 . HZ H 8.802 9.507 6.601 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HZ . . . . . . . . . c30347_6b35 1
. 4 . 571 . 1 1 1 . N N 3.910 4.436 4.208 . . . 1.0 . . . . . . . . . . . . A . 1 DPN N . . . . . . . . . c30347_6b35 1
. 4 . 572 . 1 1 1 . O O 4.339 5.753 7.586 . . . 1.0 . . . . . . . . . . . . A . 1 DPN O . . . . . . . . . c30347_6b35 1
. 4 . 573 . 1 1 2 BE2 C C 2.155 1.100 6.837 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C . . . . . . . . . c30347_6b35 1
. 4 . 574 . 1 1 2 BE2 C1 C 2.118 1.972 8.092 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C1 . . . . . . . . . c30347_6b35 1
. 4 . 575 . 1 1 2 BE2 C2 C 2.723 3.268 8.102 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C2 . . . . . . . . . c30347_6b35 1
. 4 . 576 . 1 1 2 BE2 C3 C 2.671 4.034 9.296 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C3 . . . . . . . . . c30347_6b35 1
. 4 . 577 . 1 1 2 BE2 C4 C 2.047 3.538 10.445 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C4 . . . . . . . . . c30347_6b35 1
. 4 . 578 . 1 1 2 BE2 C5 C 1.459 2.276 10.436 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C5 . . . . . . . . . c30347_6b35 1
. 4 . 579 . 1 1 2 BE2 C6 C 1.486 1.495 9.277 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C6 . . . . . . . . . c30347_6b35 1
. 4 . 580 . 1 1 2 BE2 H3 H 3.105 5.022 9.349 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H3 . . . . . . . . . c30347_6b35 1
. 4 . 581 . 1 1 2 BE2 H4 H 2.015 4.145 11.347 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H4 . . . . . . . . . c30347_6b35 1
. 4 . 582 . 1 1 2 BE2 H5 H 0.971 1.901 11.332 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H5 . . . . . . . . . c30347_6b35 1
. 4 . 583 . 1 1 2 BE2 H6 H 1.016 0.520 9.312 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H6 . . . . . . . . . c30347_6b35 1
. 4 . 584 . 1 1 2 BE2 HN21 H 3.244 3.173 6.089 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 HN21 . . . . . . . . . c30347_6b35 1
. 4 . 585 . 1 1 2 BE2 N2 N 3.357 3.772 6.903 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 N2 . . . . . . . . . c30347_6b35 1
. 4 . 586 . 1 1 2 BE2 O1 O 2.743 1.433 5.818 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 O1 . . . . . . . . . c30347_6b35 1
. 4 . 587 . 1 1 3 PHE C C 0.366 -0.661 4.843 . . . 1.0 . . . . . . . . . . . . A . 3 PHE C . . . . . . . . . c30347_6b35 1
. 4 . 588 . 1 1 3 PHE CA C 1.476 -1.047 5.804 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CA . . . . . . . . . c30347_6b35 1
. 4 . 589 . 1 1 3 PHE CB C 1.309 -2.493 6.299 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CB . . . . . . . . . c30347_6b35 1
. 4 . 590 . 1 1 3 PHE CD1 C -1.158 -3.058 6.468 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CD1 . . . . . . . . . c30347_6b35 1
. 4 . 591 . 1 1 3 PHE CD2 C 0.079 -2.623 8.511 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CD2 . . . . . . . . . c30347_6b35 1
. 4 . 592 . 1 1 3 PHE CE1 C -2.337 -3.276 7.220 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CE1 . . . . . . . . . c30347_6b35 1
. 4 . 593 . 1 1 3 PHE CE2 C -1.095 -2.840 9.275 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CE2 . . . . . . . . . c30347_6b35 1
. 4 . 594 . 1 1 3 PHE CG C 0.053 -2.725 7.105 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CG . . . . . . . . . c30347_6b35 1
. 4 . 595 . 1 1 3 PHE CZ C -2.306 -3.160 8.625 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CZ . . . . . . . . . c30347_6b35 1
. 4 . 596 . 1 1 3 PHE H H 0.974 -0.322 7.751 . . . 1.0 . . . . . . . . . . . . A . 3 PHE H . . . . . . . . . c30347_6b35 1
. 4 . 597 . 1 1 3 PHE HA H 2.429 -0.967 5.281 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HA . . . . . . . . . c30347_6b35 1
. 4 . 598 . 1 1 3 PHE HB2 H 1.299 -3.160 5.437 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HB2 . . . . . . . . . c30347_6b35 1
. 4 . 599 . 1 1 3 PHE HB3 H 2.168 -2.750 6.919 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HB3 . . . . . . . . . c30347_6b35 1
. 4 . 600 . 1 1 3 PHE HD1 H -1.196 -3.140 5.390 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HD1 . . . . . . . . . c30347_6b35 1
. 4 . 601 . 1 1 3 PHE HD2 H 1.003 -2.382 9.016 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HD2 . . . . . . . . . c30347_6b35 1
. 4 . 602 . 1 1 3 PHE HE1 H -3.262 -3.522 6.718 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HE1 . . . . . . . . . c30347_6b35 1
. 4 . 603 . 1 1 3 PHE HE2 H -1.065 -2.757 10.352 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HE2 . . . . . . . . . c30347_6b35 1
. 4 . 604 . 1 1 3 PHE HZ H -3.206 -3.318 9.202 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HZ . . . . . . . . . c30347_6b35 1
. 4 . 605 . 1 1 3 PHE N N 1.484 -0.102 6.914 . . . 1.0 . . . . . . . . . . . . A . 3 PHE N . . . . . . . . . c30347_6b35 1
. 4 . 606 . 1 1 3 PHE O O -0.718 -0.273 5.260 . . . 1.0 . . . . . . . . . . . . A . 3 PHE O . . . . . . . . . c30347_6b35 1
. 4 . 607 . 1 1 4 . C C -1.020 -1.691 2.078 . . . 1.0 . . . . . . . . . . . . A . 4 DPN C . . . . . . . . . c30347_6b35 1
. 4 . 608 . 1 1 4 . CA C -0.157 -0.476 2.402 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CA . . . . . . . . . c30347_6b35 1
. 4 . 609 . 1 1 4 . CB C -0.961 0.846 2.511 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CB . . . . . . . . . c30347_6b35 1
. 4 . 610 . 1 1 4 . CD1 C -2.852 0.892 0.833 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CD1 . . . . . . . . . c30347_6b35 1
. 4 . 611 . 1 1 4 . CD2 C -3.374 0.424 3.156 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CD2 . . . . . . . . . c30347_6b35 1
. 4 . 612 . 1 1 4 . CE1 C -4.223 0.778 0.493 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CE1 . . . . . . . . . c30347_6b35 1
. 4 . 613 . 1 1 4 . CE2 C -4.748 0.300 2.828 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CE2 . . . . . . . . . c30347_6b35 1
. 4 . 614 . 1 1 4 . CG C -2.421 0.713 2.164 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CG . . . . . . . . . c30347_6b35 1
. 4 . 615 . 1 1 4 . CZ C -5.171 0.479 1.494 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CZ . . . . . . . . . c30347_6b35 1
. 4 . 616 . 1 1 4 . HA H 0.511 -0.346 1.555 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HA . . . . . . . . . c30347_6b35 1
. 4 . 617 . 1 1 4 . HB2 H -0.859 1.268 3.511 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HB2 . . . . . . . . . c30347_6b35 1
. 4 . 618 . 1 1 4 . HB3 H -0.526 1.556 1.814 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HB3 . . . . . . . . . c30347_6b35 1
. 4 . 619 . 1 1 4 . HD1 H -2.129 1.124 0.063 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HD1 . . . . . . . . . c30347_6b35 1
. 4 . 620 . 1 1 4 . HD2 H -3.058 0.284 4.181 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HD2 . . . . . . . . . c30347_6b35 1
. 4 . 621 . 1 1 4 . HE1 H -4.544 0.927 -0.527 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HE1 . . . . . . . . . c30347_6b35 1
. 4 . 622 . 1 1 4 . HE2 H -5.469 0.069 3.599 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HE2 . . . . . . . . . c30347_6b35 1
. 4 . 623 . 1 1 4 . HZ H -6.219 0.395 1.241 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HZ . . . . . . . . . c30347_6b35 1
. 4 . 624 . 1 1 4 . N N 0.701 -0.779 3.560 . . . 1.0 . . . . . . . . . . . . A . 4 DPN N . . . . . . . . . c30347_6b35 1
. 4 . 625 . 1 1 4 . O O -1.801 -2.182 2.885 . . . 1.0 . . . . . . . . . . . . A . 4 DPN O . . . . . . . . . c30347_6b35 1
. 4 . 626 . 1 1 5 ASN C C -0.628 -4.337 -0.247 . . . 1.0 . . . . . . . . . . . . A . 5 ASN C . . . . . . . . . c30347_6b35 1
. 4 . 627 . 1 1 5 ASN CA C -1.596 -3.317 0.358 . . . 1.0 . . . . . . . . . . . . A . 5 ASN CA . . . . . . . . . c30347_6b35 1
. 4 . 628 . 1 1 5 ASN CB C -2.643 -2.830 -0.662 . . . 1.0 . . . . . . . . . . . . A . 5 ASN CB . . . . . . . . . c30347_6b35 1
. 4 . 629 . 1 1 5 ASN CG C -2.031 -2.093 -1.826 . . . 1.0 . . . . . . . . . . . . A . 5 ASN CG . . . . . . . . . c30347_6b35 1
. 4 . 630 . 1 1 5 ASN H H -0.135 -1.762 0.269 . . . 1.0 . . . . . . . . . . . . A . 5 ASN H . . . . . . . . . c30347_6b35 1
. 4 . 631 . 1 1 5 ASN HA H -2.122 -3.798 1.183 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HA . . . . . . . . . c30347_6b35 1
. 4 . 632 . 1 1 5 ASN HB2 H -3.206 -3.682 -1.038 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HB2 . . . . . . . . . c30347_6b35 1
. 4 . 633 . 1 1 5 ASN HB3 H -3.334 -2.160 -0.152 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HB3 . . . . . . . . . c30347_6b35 1
. 4 . 634 . 1 1 5 ASN HD21 H -2.209 -0.429 -2.920 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HD21 . . . . . . . . . c30347_6b35 1
. 4 . 635 . 1 1 5 ASN HD22 H -3.352 -0.602 -1.609 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HD22 . . . . . . . . . c30347_6b35 1
. 4 . 636 . 1 1 5 ASN N N -0.837 -2.180 0.867 . . . 1.0 . . . . . . . . . . . . A . 5 ASN N . . . . . . . . . c30347_6b35 1
. 4 . 637 . 1 1 5 ASN ND2 N -2.575 -0.953 -2.141 . . . 1.0 . . . . . . . . . . . . A . 5 ASN ND2 . . . . . . . . . c30347_6b35 1
. 4 . 638 . 1 1 5 ASN O O 0.580 -4.137 -0.217 . . . 1.0 . . . . . . . . . . . . A . 5 ASN O . . . . . . . . . c30347_6b35 1
. 4 . 639 . 1 1 5 ASN OD1 O -1.085 -2.553 -2.439 . . . 1.0 . . . . . . . . . . . . A . 5 ASN OD1 . . . . . . . . . c30347_6b35 1
. 4 . 640 . 1 1 6 LYS C C 0.470 -6.184 -2.600 . . . 1.0 . . . . . . . . . . . . A . 6 LYS C . . . . . . . . . c30347_6b35 1
. 4 . 641 . 1 1 6 LYS CA C -0.337 -6.517 -1.335 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CA . . . . . . . . . c30347_6b35 1
. 4 . 642 . 1 1 6 LYS CB C -1.219 -7.744 -1.606 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CB . . . . . . . . . c30347_6b35 1
. 4 . 643 . 1 1 6 LYS CD C -3.024 -8.857 -2.944 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CD . . . . . . . . . c30347_6b35 1
. 4 . 644 . 1 1 6 LYS CE C -3.953 -8.746 -4.147 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CE . . . . . . . . . c30347_6b35 1
. 4 . 645 . 1 1 6 LYS CG C -2.215 -7.578 -2.757 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CG . . . . . . . . . c30347_6b35 1
. 4 . 646 . 1 1 6 LYS H H -2.161 -5.532 -0.802 . . . 1.0 . . . . . . . . . . . . A . 6 LYS H . . . . . . . . . c30347_6b35 1
. 4 . 647 . 1 1 6 LYS HA H 0.388 -6.798 -0.569 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HA . . . . . . . . . c30347_6b35 1
. 4 . 648 . 1 1 6 LYS HB2 H -0.568 -8.591 -1.835 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HB2 . . . . . . . . . c30347_6b35 1
. 4 . 649 . 1 1 6 LYS HB3 H -1.772 -7.980 -0.698 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HB3 . . . . . . . . . c30347_6b35 1
. 4 . 650 . 1 1 6 LYS HD2 H -2.339 -9.693 -3.097 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HD2 . . . . . . . . . c30347_6b35 1
. 4 . 651 . 1 1 6 LYS HD3 H -3.617 -9.041 -2.046 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HD3 . . . . . . . . . c30347_6b35 1
. 4 . 652 . 1 1 6 LYS HE2 H -4.629 -7.902 -3.999 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HE2 . . . . . . . . . c30347_6b35 1
. 4 . 653 . 1 1 6 LYS HE3 H -3.351 -8.561 -5.039 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HE3 . . . . . . . . . c30347_6b35 1
. 4 . 654 . 1 1 6 LYS HG2 H -2.891 -6.752 -2.537 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HG2 . . . . . . . . . c30347_6b35 1
. 4 . 655 . 1 1 6 LYS HG3 H -1.672 -7.363 -3.677 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HG3 . . . . . . . . . c30347_6b35 1
. 4 . 656 . 1 1 6 LYS HZ1 H -4.141 -10.783 -4.502 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ1 . . . . . . . . . c30347_6b35 1
. 4 . 657 . 1 1 6 LYS HZ2 H -5.361 -9.887 -5.157 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ2 . . . . . . . . . c30347_6b35 1
. 4 . 658 . 1 1 6 LYS HZ3 H -5.329 -10.176 -3.533 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ3 . . . . . . . . . c30347_6b35 1
. 4 . 659 . 1 1 6 LYS N N -1.161 -5.428 -0.782 . . . 1.0 . . . . . . . . . . . . A . 6 LYS N . . . . . . . . . c30347_6b35 1
. 4 . 660 . 1 1 6 LYS NZ N -4.761 -9.998 -4.351 . . . 1.0 . . . . . . . . . . . . A . 6 LYS NZ . . . . . . . . . c30347_6b35 1
. 4 . 661 . 1 1 6 LYS O O 1.175 -7.042 -3.109 . . . 1.0 . . . . . . . . . . . . A . 6 LYS O . . . . . . . . . c30347_6b35 1
. 4 . 662 . 1 1 7 TYR C C 2.220 -3.534 -3.829 . . . 1.0 . . . . . . . . . . . . A . 7 TYR C . . . . . . . . . c30347_6b35 1
. 4 . 663 . 1 1 7 TYR CA C 1.146 -4.529 -4.259 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CA . . . . . . . . . c30347_6b35 1
. 4 . 664 . 1 1 7 TYR CB C 0.234 -3.864 -5.295 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CB . . . . . . . . . c30347_6b35 1
. 4 . 665 . 1 1 7 TYR CD1 C -0.773 -5.711 -6.723 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CD1 . . . . . . . . . c30347_6b35 1
. 4 . 666 . 1 1 7 TYR CD2 C -2.215 -4.543 -5.163 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CD2 . . . . . . . . . c30347_6b35 1
. 4 . 667 . 1 1 7 TYR CE1 C -1.874 -6.501 -7.150 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CE1 . . . . . . . . . c30347_6b35 1
. 4 . 668 . 1 1 7 TYR CE2 C -3.317 -5.332 -5.589 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CE2 . . . . . . . . . c30347_6b35 1
. 4 . 669 . 1 1 7 TYR CG C -0.934 -4.723 -5.731 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CG . . . . . . . . . c30347_6b35 1
. 4 . 670 . 1 1 7 TYR CZ C -3.134 -6.298 -6.583 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CZ . . . . . . . . . c30347_6b35 1
. 4 . 671 . 1 1 7 TYR H H -0.223 -4.278 -2.641 . . . 1.0 . . . . . . . . . . . . A . 7 TYR H . . . . . . . . . c30347_6b35 1
. 4 . 672 . 1 1 7 TYR HA H 1.632 -5.394 -4.712 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HA . . . . . . . . . c30347_6b35 1
. 4 . 673 . 1 1 7 TYR HB2 H -0.157 -2.939 -4.878 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HB2 . . . . . . . . . c30347_6b35 1
. 4 . 674 . 1 1 7 TYR HB3 H 0.831 -3.617 -6.173 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HB3 . . . . . . . . . c30347_6b35 1
. 4 . 675 . 1 1 7 TYR HD1 H 0.200 -5.865 -7.172 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HD1 . . . . . . . . . c30347_6b35 1
. 4 . 676 . 1 1 7 TYR HD2 H -2.361 -3.790 -4.402 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HD2 . . . . . . . . . c30347_6b35 1
. 4 . 677 . 1 1 7 TYR HE1 H -1.736 -7.250 -7.916 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HE1 . . . . . . . . . c30347_6b35 1
. 4 . 678 . 1 1 7 TYR HE2 H -4.294 -5.181 -5.157 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HE2 . . . . . . . . . c30347_6b35 1
. 4 . 679 . 1 1 7 TYR HH H -4.006 -7.552 -7.801 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HH . . . . . . . . . c30347_6b35 1
. 4 . 680 . 1 1 7 TYR N N 0.378 -4.955 -3.090 . . . 1.0 . . . . . . . . . . . . A . 7 TYR N . . . . . . . . . c30347_6b35 1
. 4 . 681 . 1 1 7 TYR O O 3.361 -3.605 -4.270 . . . 1.0 . . . . . . . . . . . . A . 7 TYR O . . . . . . . . . c30347_6b35 1
. 4 . 682 . 1 1 7 TYR OH O -4.199 -7.054 -7.002 . . . 1.0 . . . . . . . . . . . . A . 7 TYR OH . . . . . . . . . c30347_6b35 1
. 4 . 683 . 1 1 8 VAL C C 2.658 -1.359 -0.928 . . . 1.0 . . . . . . . . . . . . A . 8 VAL C . . . . . . . . . c30347_6b35 1
. 4 . 684 . 1 1 8 VAL CA C 2.776 -1.596 -2.451 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CA . . . . . . . . . c30347_6b35 1
. 4 . 685 . 1 1 8 VAL CB C 2.683 -0.300 -3.285 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CB . . . . . . . . . c30347_6b35 1
. 4 . 686 . 1 1 8 VAL CG1 C 1.651 0.567 -2.749 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CG1 . . . . . . . . . c30347_6b35 1
. 4 . 687 . 1 1 8 VAL CG2 C 4.042 0.424 -3.330 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CG2 . . . . . . . . . c30347_6b35 1
. 4 . 688 . 1 1 8 VAL H H 0.888 -2.583 -2.640 . . . 1.0 . . . . . . . . . . . . A . 8 VAL H . . . . . . . . . c30347_6b35 1
. 4 . 689 . 1 1 8 VAL HA H 3.747 -1.943 -2.616 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HA . . . . . . . . . c30347_6b35 1
. 4 . 690 . 1 1 8 VAL HB H 2.412 -0.571 -4.305 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HB . . . . . . . . . c30347_6b35 1
. 4 . 691 . 1 1 8 VAL HG11 H 0.743 -0.012 -2.641 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG11 . . . . . . . . . c30347_6b35 1
. 4 . 692 . 1 1 8 VAL HG12 H 1.488 1.402 -3.422 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG12 . . . . . . . . . c30347_6b35 1
. 4 . 693 . 1 1 8 VAL HG13 H 1.975 0.922 -1.779 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG13 . . . . . . . . . c30347_6b35 1
. 4 . 694 . 1 1 8 VAL HG21 H 3.965 1.302 -3.975 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG21 . . . . . . . . . c30347_6b35 1
. 4 . 695 . 1 1 8 VAL HG22 H 4.800 -0.246 -3.737 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG22 . . . . . . . . . c30347_6b35 1
. 4 . 696 . 1 1 8 VAL HG23 H 4.336 0.743 -2.330 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG23 . . . . . . . . . c30347_6b35 1
. 4 . 697 . 1 1 8 VAL N N 1.844 -2.605 -2.959 . . . 1.0 . . . . . . . . . . . . A . 8 VAL N . . . . . . . . . c30347_6b35 1
. 4 . 698 . 1 1 8 VAL O O 1.562 -1.307 -0.354 . . . 1.0 . . . . . . . . . . . . A . 8 VAL O . . . . . . . . . c30347_6b35 1
. 4 . 699 . 1 1 9 ORN C C 3.952 0.783 1.149 . . . 1.0 . . . . . . . . . . . . A . 9 ORN C . . . . . . . . . c30347_6b35 1
. 4 . 700 . 1 1 9 ORN CA C 4.007 -0.767 1.090 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CA . . . . . . . . . c30347_6b35 1
. 4 . 701 . 1 1 9 ORN CB C 5.373 -1.302 1.616 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CB . . . . . . . . . c30347_6b35 1
. 4 . 702 . 1 1 9 ORN CD C 6.611 -3.326 2.570 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CD . . . . . . . . . c30347_6b35 1
. 4 . 703 . 1 1 9 ORN CG C 5.238 -2.744 2.168 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CG . . . . . . . . . c30347_6b35 1
. 4 . 704 . 1 1 9 ORN H H 4.666 -1.277 -0.867 . . . 1.0 . . . . . . . . . . . . A . 9 ORN H . . . . . . . . . c30347_6b35 1
. 4 . 705 . 1 1 9 ORN HA H 3.199 -1.170 1.703 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HA . . . . . . . . . c30347_6b35 1
. 4 . 706 . 1 1 9 ORN HB2 H 6.096 -1.294 0.795 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HB2 . . . . . . . . . c30347_6b35 1
. 4 . 707 . 1 1 9 ORN HB3 H 5.749 -0.649 2.403 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HB3 . . . . . . . . . c30347_6b35 1
. 4 . 708 . 1 1 9 ORN HD2 H 6.496 -4.398 2.763 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HD2 . . . . . . . . . c30347_6b35 1
. 4 . 709 . 1 1 9 ORN HD3 H 7.312 -3.198 1.740 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HD3 . . . . . . . . . c30347_6b35 1
. 4 . 710 . 1 1 9 ORN HE1 H 8.059 -3.076 4.014 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HE1 . . . . . . . . . c30347_6b35 1
. 4 . 711 . 1 1 9 ORN HE2 H 7.274 -1.680 3.619 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HE2 . . . . . . . . . c30347_6b35 1
. 4 . 712 . 1 1 9 ORN HE3 H 6.527 -2.809 4.563 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HE3 . . . . . . . . . c30347_6b35 1
. 4 . 713 . 1 1 9 ORN HG2 H 4.577 -2.741 3.039 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HG2 . . . . . . . . . c30347_6b35 1
. 4 . 714 . 1 1 9 ORN HG3 H 4.798 -3.383 1.398 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HG3 . . . . . . . . . c30347_6b35 1
. 4 . 715 . 1 1 9 ORN N N 3.832 -1.228 -0.304 . . . 1.0 . . . . . . . . . . . . A . 9 ORN N . . . . . . . . . c30347_6b35 1
. 4 . 716 . 1 1 9 ORN NE N 7.159 -2.673 3.786 . . . 1.0 . . . . . . . . . . . . A . 9 ORN NE . . . . . . . . . c30347_6b35 1
. 4 . 717 . 1 1 9 ORN O O 4.340 1.448 0.184 . . . 1.0 . . . . . . . . . . . . A . 9 ORN O . . . . . . . . . c30347_6b35 1
. 4 . 718 . 1 1 10 LEU C C 4.224 3.225 3.735 . . . 1.0 . . . . . . . . . . . . A . 10 LEU C . . . . . . . . . c30347_6b35 1
. 4 . 719 . 1 1 10 LEU CA C 3.417 2.765 2.517 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CA . . . . . . . . . c30347_6b35 1
. 4 . 720 . 1 1 10 LEU CB C 1.948 3.120 2.641 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CB . . . . . . . . . c30347_6b35 1
. 4 . 721 . 1 1 10 LEU CD1 C 1.361 3.586 0.209 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CD1 . . . . . . . . . c30347_6b35 1
. 4 . 722 . 1 1 10 LEU CD2 C 0.334 4.866 2.067 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CD2 . . . . . . . . . c30347_6b35 1
. 4 . 723 . 1 1 10 LEU CG C 1.567 4.185 1.609 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CG . . . . . . . . . c30347_6b35 1
. 4 . 724 . 1 1 10 LEU H H 3.318 0.765 3.076 . . . 1.0 . . . . . . . . . . . . A . 10 LEU H . . . . . . . . . c30347_6b35 1
. 4 . 725 . 1 1 10 LEU HA H 3.785 3.272 1.658 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HA . . . . . . . . . c30347_6b35 1
. 4 . 726 . 1 1 10 LEU HB2 H 1.363 2.231 2.465 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HB2 . . . . . . . . . c30347_6b35 1
. 4 . 727 . 1 1 10 LEU HB3 H 1.730 3.481 3.644 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HB3 . . . . . . . . . c30347_6b35 1
. 4 . 728 . 1 1 10 LEU HD11 H 2.288 3.128 -0.137 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD11 . . . . . . . . . c30347_6b35 1
. 4 . 729 . 1 1 10 LEU HD12 H 1.079 4.375 -0.488 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD12 . . . . . . . . . c30347_6b35 1
. 4 . 730 . 1 1 10 LEU HD13 H 0.573 2.834 0.238 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD13 . . . . . . . . . c30347_6b35 1
. 4 . 731 . 1 1 10 LEU HD21 H 0.523 5.328 3.033 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD21 . . . . . . . . . c30347_6b35 1
. 4 . 732 . 1 1 10 LEU HD22 H -0.474 4.144 2.158 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD22 . . . . . . . . . c30347_6b35 1
. 4 . 733 . 1 1 10 LEU HD23 H 0.060 5.636 1.349 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD23 . . . . . . . . . c30347_6b35 1
. 4 . 734 . 1 1 10 LEU HG H 2.365 4.925 1.559 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HG . . . . . . . . . c30347_6b35 1
. 4 . 735 . 1 1 10 LEU N N 3.552 1.332 2.301 . . . 1.0 . . . . . . . . . . . . A . 10 LEU N . . . . . . . . . c30347_6b35 1
. 4 . 736 . 1 1 10 LEU O O 5.083 2.480 4.212 . . . 1.0 . . . . . . . . . . . . A . 10 LEU O . . . . . . . . . c30347_6b35 1
. 5 . 737 . 1 1 1 . C C 4.131 4.515 6.743 . . . 1.0 . . . . . . . . . . . . A . 1 DPN C . . . . . . . . . c30347_6b35 1
. 5 . 738 . 1 1 1 . CA C 4.807 4.639 5.377 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CA . . . . . . . . . c30347_6b35 1
. 5 . 739 . 1 1 1 . CB C 6.228 4.184 5.313 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CB . . . . . . . . . c30347_6b35 1
. 5 . 740 . 1 1 1 . CD1 C 7.674 5.350 7.038 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CD1 . . . . . . . . . c30347_6b35 1
. 5 . 741 . 1 1 1 . CD2 C 7.693 6.169 4.753 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CD2 . . . . . . . . . c30347_6b35 1
. 5 . 742 . 1 1 1 . CE1 C 8.589 6.367 7.418 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CE1 . . . . . . . . . c30347_6b35 1
. 5 . 743 . 1 1 1 . CE2 C 8.608 7.190 5.120 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CE2 . . . . . . . . . c30347_6b35 1
. 5 . 744 . 1 1 1 . CG C 7.220 5.248 5.710 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CG . . . . . . . . . c30347_6b35 1
. 5 . 745 . 1 1 1 . CZ C 9.051 7.292 6.455 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CZ . . . . . . . . . c30347_6b35 1
. 5 . 746 . 1 1 1 . H1 H 3.453 4.681 3.761 . . . 1.0 . . . . . . . . . . . . A . 1 DPN H1 . . . . . . . . . c30347_6b35 1
. 5 . 747 . 1 1 1 . HA H 4.872 5.725 5.211 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HA . . . . . . . . . c30347_6b35 1
. 5 . 748 . 1 1 1 . HB2 H 6.368 3.290 5.922 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HB2 . . . . . . . . . c30347_6b35 1
. 5 . 749 . 1 1 1 . HB3 H 6.360 3.946 4.259 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HB3 . . . . . . . . . c30347_6b35 1
. 5 . 750 . 1 1 1 . HD1 H 7.318 4.652 7.782 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HD1 . . . . . . . . . c30347_6b35 1
. 5 . 751 . 1 1 1 . HD2 H 7.352 6.105 3.730 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HD2 . . . . . . . . . c30347_6b35 1
. 5 . 752 . 1 1 1 . HE1 H 8.925 6.439 8.441 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HE1 . . . . . . . . . c30347_6b35 1
. 5 . 753 . 1 1 1 . HE2 H 8.958 7.897 4.380 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HE2 . . . . . . . . . c30347_6b35 1
. 5 . 754 . 1 1 1 . HZ H 9.741 8.072 6.740 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HZ . . . . . . . . . c30347_6b35 1
. 5 . 755 . 1 1 1 . N N 4.033 4.061 4.256 . . . 1.0 . . . . . . . . . . . . A . 1 DPN N . . . . . . . . . c30347_6b35 1
. 5 . 756 . 1 1 1 . O O 4.514 5.195 7.682 . . . 1.0 . . . . . . . . . . . . A . 1 DPN O . . . . . . . . . c30347_6b35 1
. 5 . 757 . 1 1 2 BE2 C C 1.420 1.179 6.665 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C . . . . . . . . . c30347_6b35 1
. 5 . 758 . 1 1 2 BE2 C1 C 1.380 2.130 7.866 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C1 . . . . . . . . . c30347_6b35 1
. 5 . 759 . 1 1 2 BE2 C2 C 2.209 3.296 7.916 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C2 . . . . . . . . . c30347_6b35 1
. 5 . 760 . 1 1 2 BE2 C3 C 2.139 4.140 9.053 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C3 . . . . . . . . . c30347_6b35 1
. 5 . 761 . 1 1 2 BE2 C4 C 1.287 3.841 10.120 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C4 . . . . . . . . . c30347_6b35 1
. 5 . 762 . 1 1 2 BE2 C5 C 0.485 2.704 10.081 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C5 . . . . . . . . . c30347_6b35 1
. 5 . 763 . 1 1 2 BE2 C6 C 0.521 1.855 8.971 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C6 . . . . . . . . . c30347_6b35 1
. 5 . 764 . 1 1 2 BE2 H3 H 2.734 5.039 9.121 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H3 . . . . . . . . . c30347_6b35 1
. 5 . 765 . 1 1 2 BE2 H4 H 1.249 4.502 10.984 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H4 . . . . . . . . . c30347_6b35 1
. 5 . 766 . 1 1 2 BE2 H5 H -0.179 2.482 10.914 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H5 . . . . . . . . . c30347_6b35 1
. 5 . 767 . 1 1 2 BE2 H6 H -0.124 0.984 8.981 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H6 . . . . . . . . . c30347_6b35 1
. 5 . 768 . 1 1 2 BE2 HN21 H 2.890 3.072 5.967 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 HN21 . . . . . . . . . c30347_6b35 1
. 5 . 769 . 1 1 2 BE2 N2 N 3.076 3.606 6.810 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 N2 . . . . . . . . . c30347_6b35 1
. 5 . 770 . 1 1 2 BE2 O1 O 2.168 1.344 5.713 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 O1 . . . . . . . . . c30347_6b35 1
. 5 . 771 . 1 1 3 PHE C C -0.426 -0.470 4.571 . . . 1.0 . . . . . . . . . . . . A . 3 PHE C . . . . . . . . . c30347_6b35 1
. 5 . 772 . 1 1 3 PHE CA C 0.497 -0.923 5.688 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CA . . . . . . . . . c30347_6b35 1
. 5 . 773 . 1 1 3 PHE CB C -0.001 -2.244 6.275 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CB . . . . . . . . . c30347_6b35 1
. 5 . 774 . 1 1 3 PHE CD1 C 2.006 -3.646 6.901 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CD1 . . . . . . . . . c30347_6b35 1
. 5 . 775 . 1 1 3 PHE CD2 C 0.736 -2.572 8.671 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CD2 . . . . . . . . . c30347_6b35 1
. 5 . 776 . 1 1 3 PHE CE1 C 2.891 -4.196 7.863 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CE1 . . . . . . . . . c30347_6b35 1
. 5 . 777 . 1 1 3 PHE CE2 C 1.617 -3.113 9.641 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CE2 . . . . . . . . . c30347_6b35 1
. 5 . 778 . 1 1 3 PHE CG C 0.928 -2.831 7.300 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CG . . . . . . . . . c30347_6b35 1
. 5 . 779 . 1 1 3 PHE CZ C 2.696 -3.924 9.233 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CZ . . . . . . . . . c30347_6b35 1
. 5 . 780 . 1 1 3 PHE H H -0.054 0.038 7.515 . . . 1.0 . . . . . . . . . . . . A . 3 PHE H . . . . . . . . . c30347_6b35 1
. 5 . 781 . 1 1 3 PHE HA H 1.495 -1.074 5.278 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HA . . . . . . . . . c30347_6b35 1
. 5 . 782 . 1 1 3 PHE HB2 H -0.977 -2.079 6.734 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HB2 . . . . . . . . . c30347_6b35 1
. 5 . 783 . 1 1 3 PHE HB3 H -0.120 -2.963 5.462 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HB3 . . . . . . . . . c30347_6b35 1
. 5 . 784 . 1 1 3 PHE HD1 H 2.158 -3.859 5.854 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HD1 . . . . . . . . . c30347_6b35 1
. 5 . 785 . 1 1 3 PHE HD2 H -0.091 -1.955 8.991 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HD2 . . . . . . . . . c30347_6b35 1
. 5 . 786 . 1 1 3 PHE HE1 H 3.712 -4.824 7.548 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HE1 . . . . . . . . . c30347_6b35 1
. 5 . 787 . 1 1 3 PHE HE2 H 1.457 -2.911 10.691 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HE2 . . . . . . . . . c30347_6b35 1
. 5 . 788 . 1 1 3 PHE HZ H 3.365 -4.345 9.973 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HZ . . . . . . . . . c30347_6b35 1
. 5 . 789 . 1 1 3 PHE N N 0.560 0.105 6.724 . . . 1.0 . . . . . . . . . . . . A . 3 PHE N . . . . . . . . . c30347_6b35 1
. 5 . 790 . 1 1 3 PHE O O -1.506 0.038 4.832 . . . 1.0 . . . . . . . . . . . . A . 3 PHE O . . . . . . . . . c30347_6b35 1
. 5 . 791 . 1 1 4 . C C -1.565 -1.415 1.631 . . . 1.0 . . . . . . . . . . . . A . 4 DPN C . . . . . . . . . c30347_6b35 1
. 5 . 792 . 1 1 4 . CA C -0.595 -0.316 2.078 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CA . . . . . . . . . c30347_6b35 1
. 5 . 793 . 1 1 4 . CB C -1.219 1.102 2.058 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CB . . . . . . . . . c30347_6b35 1
. 5 . 794 . 1 1 4 . CD1 C -3.713 1.020 2.516 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CD1 . . . . . . . . . c30347_6b35 1
. 5 . 795 . 1 1 4 . CD2 C -2.957 1.315 0.229 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CD2 . . . . . . . . . c30347_6b35 1
. 5 . 796 . 1 1 4 . CE1 C -5.061 1.059 2.081 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CE1 . . . . . . . . . c30347_6b35 1
. 5 . 797 . 1 1 4 . CE2 C -4.304 1.362 -0.218 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CE2 . . . . . . . . . c30347_6b35 1
. 5 . 798 . 1 1 4 . CG C -2.655 1.142 1.594 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CG . . . . . . . . . c30347_6b35 1
. 5 . 799 . 1 1 4 . CZ C -5.355 1.230 0.713 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CZ . . . . . . . . . c30347_6b35 1
. 5 . 800 . 1 1 4 . HA H 0.191 -0.299 1.330 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HA . . . . . . . . . c30347_6b35 1
. 5 . 801 . 1 1 4 . HB2 H -1.142 1.557 3.045 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HB2 . . . . . . . . . c30347_6b35 1
. 5 . 802 . 1 1 4 . HB3 H -0.636 1.711 1.371 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HB3 . . . . . . . . . c30347_6b35 1
. 5 . 803 . 1 1 4 . HD1 H -3.497 0.888 3.566 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HD1 . . . . . . . . . c30347_6b35 1
. 5 . 804 . 1 1 4 . HD2 H -2.154 1.423 -0.486 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HD2 . . . . . . . . . c30347_6b35 1
. 5 . 805 . 1 1 4 . HE1 H -5.863 0.955 2.798 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HE1 . . . . . . . . . c30347_6b35 1
. 5 . 806 . 1 1 4 . HE2 H -4.524 1.504 -1.264 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HE2 . . . . . . . . . c30347_6b35 1
. 5 . 807 . 1 1 4 . HZ H -6.383 1.269 0.381 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HZ . . . . . . . . . c30347_6b35 1
. 5 . 808 . 1 1 4 . N N 0.060 -0.680 3.348 . . . 1.0 . . . . . . . . . . . . A . 4 DPN N . . . . . . . . . c30347_6b35 1
. 5 . 809 . 1 1 4 . O O -2.474 -1.815 2.349 . . . 1.0 . . . . . . . . . . . . A . 4 DPN O . . . . . . . . . c30347_6b35 1
. 5 . 810 . 1 1 5 ASN C C -1.261 -4.081 -0.674 . . . 1.0 . . . . . . . . . . . . A . 5 ASN C . . . . . . . . . c30347_6b35 1
. 5 . 811 . 1 1 5 ASN CA C -2.158 -2.935 -0.187 . . . 1.0 . . . . . . . . . . . . A . 5 ASN CA . . . . . . . . . c30347_6b35 1
. 5 . 812 . 1 1 5 ASN CB C -2.985 -2.320 -1.332 . . . 1.0 . . . . . . . . . . . . A . 5 ASN CB . . . . . . . . . c30347_6b35 1
. 5 . 813 . 1 1 5 ASN CG C -2.124 -1.687 -2.401 . . . 1.0 . . . . . . . . . . . . A . 5 ASN CG . . . . . . . . . c30347_6b35 1
. 5 . 814 . 1 1 5 ASN H H -0.528 -1.562 -0.095 . . . 1.0 . . . . . . . . . . . . A . 5 ASN H . . . . . . . . . c30347_6b35 1
. 5 . 815 . 1 1 5 ASN HA H -2.845 -3.333 0.559 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HA . . . . . . . . . c30347_6b35 1
. 5 . 816 . 1 1 5 ASN HB2 H -3.610 -3.086 -1.785 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HB2 . . . . . . . . . c30347_6b35 1
. 5 . 817 . 1 1 5 ASN HB3 H -3.632 -1.552 -0.912 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HB3 . . . . . . . . . c30347_6b35 1
. 5 . 818 . 1 1 5 ASN HD21 H -1.868 0.002 -3.436 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HD21 . . . . . . . . . c30347_6b35 1
. 5 . 819 . 1 1 5 ASN HD22 H -3.160 0.023 -2.257 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HD22 . . . . . . . . . c30347_6b35 1
. 5 . 820 . 1 1 5 ASN N N -1.327 -1.905 0.428 . . . 1.0 . . . . . . . . . . . . A . 5 ASN N . . . . . . . . . c30347_6b35 1
. 5 . 821 . 1 1 5 ASN ND2 N -2.408 -0.458 -2.720 . . . 1.0 . . . . . . . . . . . . A . 5 ASN ND2 . . . . . . . . . c30347_6b35 1
. 5 . 822 . 1 1 5 ASN O O -0.076 -4.119 -0.356 . . . 1.0 . . . . . . . . . . . . A . 5 ASN O . . . . . . . . . c30347_6b35 1
. 5 . 823 . 1 1 5 ASN OD1 O -1.223 -2.306 -2.939 . . . 1.0 . . . . . . . . . . . . A . 5 ASN OD1 . . . . . . . . . c30347_6b35 1
. 5 . 824 . 1 1 6 LYS C C 0.046 -5.971 -2.874 . . . 1.0 . . . . . . . . . . . . A . 6 LYS C . . . . . . . . . c30347_6b35 1
. 5 . 825 . 1 1 6 LYS CA C -1.099 -6.211 -1.888 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CA . . . . . . . . . c30347_6b35 1
. 5 . 826 . 1 1 6 LYS CB C -2.073 -7.196 -2.546 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CB . . . . . . . . . c30347_6b35 1
. 5 . 827 . 1 1 6 LYS CD C -3.968 -8.867 -2.253 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CD . . . . . . . . . c30347_6b35 1
. 5 . 828 . 1 1 6 LYS CE C -3.160 -10.169 -2.397 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CE . . . . . . . . . c30347_6b35 1
. 5 . 829 . 1 1 6 LYS CG C -3.139 -7.749 -1.598 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CG . . . . . . . . . c30347_6b35 1
. 5 . 830 . 1 1 6 LYS H H -2.796 -4.921 -1.687 . . . 1.0 . . . . . . . . . . . . A . 6 LYS H . . . . . . . . . c30347_6b35 1
. 5 . 831 . 1 1 6 LYS HA H -0.665 -6.697 -1.014 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HA . . . . . . . . . c30347_6b35 1
. 5 . 832 . 1 1 6 LYS HB2 H -2.565 -6.698 -3.383 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HB2 . . . . . . . . . c30347_6b35 1
. 5 . 833 . 1 1 6 LYS HB3 H -1.492 -8.028 -2.941 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HB3 . . . . . . . . . c30347_6b35 1
. 5 . 834 . 1 1 6 LYS HD2 H -4.843 -9.063 -1.632 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HD2 . . . . . . . . . c30347_6b35 1
. 5 . 835 . 1 1 6 LYS HD3 H -4.300 -8.535 -3.237 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HD3 . . . . . . . . . c30347_6b35 1
. 5 . 836 . 1 1 6 LYS HE2 H -2.281 -9.981 -3.019 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HE2 . . . . . . . . . c30347_6b35 1
. 5 . 837 . 1 1 6 LYS HE3 H -2.823 -10.491 -1.409 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HE3 . . . . . . . . . c30347_6b35 1
. 5 . 838 . 1 1 6 LYS HG2 H -2.654 -8.146 -0.705 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HG2 . . . . . . . . . c30347_6b35 1
. 5 . 839 . 1 1 6 LYS HG3 H -3.807 -6.940 -1.305 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HG3 . . . . . . . . . c30347_6b35 1
. 5 . 840 . 1 1 6 LYS HZ1 H -4.787 -11.462 -2.451 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ1 . . . . . . . . . c30347_6b35 1
. 5 . 841 . 1 1 6 LYS HZ2 H -3.413 -12.110 -3.098 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ2 . . . . . . . . . c30347_6b35 1
. 5 . 842 . 1 1 6 LYS HZ3 H -4.277 -10.989 -3.947 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ3 . . . . . . . . . c30347_6b35 1
. 5 . 843 . 1 1 6 LYS N N -1.829 -5.017 -1.427 . . . 1.0 . . . . . . . . . . . . A . 6 LYS N . . . . . . . . . c30347_6b35 1
. 5 . 844 . 1 1 6 LYS NZ N -3.975 -11.271 -3.023 . . . 1.0 . . . . . . . . . . . . A . 6 LYS NZ . . . . . . . . . c30347_6b35 1
. 5 . 845 . 1 1 6 LYS O O 0.793 -6.896 -3.159 . . . 1.0 . . . . . . . . . . . . A . 6 LYS O . . . . . . . . . c30347_6b35 1
. 5 . 846 . 1 1 7 TYR C C 2.274 -3.497 -3.800 . . . 1.0 . . . . . . . . . . . . A . 7 TYR C . . . . . . . . . c30347_6b35 1
. 5 . 847 . 1 1 7 TYR CA C 1.239 -4.459 -4.364 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CA . . . . . . . . . c30347_6b35 1
. 5 . 848 . 1 1 7 TYR CB C 0.628 -3.857 -5.631 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CB . . . . . . . . . c30347_6b35 1
. 5 . 849 . 1 1 7 TYR CD1 C -1.758 -4.538 -6.186 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CD1 . . . . . . . . . c30347_6b35 1
. 5 . 850 . 1 1 7 TYR CD2 C 0.063 -5.871 -7.072 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CD2 . . . . . . . . . c30347_6b35 1
. 5 . 851 . 1 1 7 TYR CE1 C -2.697 -5.393 -6.830 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CE1 . . . . . . . . . c30347_6b35 1
. 5 . 852 . 1 1 7 TYR CE2 C -0.871 -6.724 -7.716 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CE2 . . . . . . . . . c30347_6b35 1
. 5 . 853 . 1 1 7 TYR CG C -0.370 -4.771 -6.304 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CG . . . . . . . . . c30347_6b35 1
. 5 . 854 . 1 1 7 TYR CZ C -2.240 -6.475 -7.592 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CZ . . . . . . . . . c30347_6b35 1
. 5 . 855 . 1 1 7 TYR H H -0.448 -4.019 -3.123 . . . 1.0 . . . . . . . . . . . . A . 7 TYR H . . . . . . . . . c30347_6b35 1
. 5 . 856 . 1 1 7 TYR HA H 1.750 -5.384 -4.634 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HA . . . . . . . . . c30347_6b35 1
. 5 . 857 . 1 1 7 TYR HB2 H 0.133 -2.922 -5.374 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HB2 . . . . . . . . . c30347_6b35 1
. 5 . 858 . 1 1 7 TYR HB3 H 1.433 -3.639 -6.334 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HB3 . . . . . . . . . c30347_6b35 1
. 5 . 859 . 1 1 7 TYR HD1 H -2.113 -3.699 -5.606 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HD1 . . . . . . . . . c30347_6b35 1
. 5 . 860 . 1 1 7 TYR HD2 H 1.123 -6.063 -7.179 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HD2 . . . . . . . . . c30347_6b35 1
. 5 . 861 . 1 1 7 TYR HE1 H -3.755 -5.203 -6.742 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HE1 . . . . . . . . . c30347_6b35 1
. 5 . 862 . 1 1 7 TYR HE2 H -0.526 -7.559 -8.308 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HE2 . . . . . . . . . c30347_6b35 1
. 5 . 863 . 1 1 7 TYR HH H -4.039 -6.983 -8.160 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HH . . . . . . . . . c30347_6b35 1
. 5 . 864 . 1 1 7 TYR N N 0.182 -4.761 -3.395 . . . 1.0 . . . . . . . . . . . . A . 7 TYR N . . . . . . . . . c30347_6b35 1
. 5 . 865 . 1 1 7 TYR O O 3.462 -3.641 -4.056 . . . 1.0 . . . . . . . . . . . . A . 7 TYR O . . . . . . . . . c30347_6b35 1
. 5 . 866 . 1 1 7 TYR OH O -3.136 -7.297 -8.227 . . . 1.0 . . . . . . . . . . . . A . 7 TYR OH . . . . . . . . . c30347_6b35 1
. 5 . 867 . 1 1 8 VAL C C 2.394 -1.399 -0.966 . . . 1.0 . . . . . . . . . . . . A . 8 VAL C . . . . . . . . . c30347_6b35 1
. 5 . 868 . 1 1 8 VAL CA C 2.704 -1.514 -2.462 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CA . . . . . . . . . c30347_6b35 1
. 5 . 869 . 1 1 8 VAL CB C 2.500 -0.170 -3.230 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CB . . . . . . . . . c30347_6b35 1
. 5 . 870 . 1 1 8 VAL CG1 C 2.588 1.025 -2.315 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CG1 . . . . . . . . . c30347_6b35 1
. 5 . 871 . 1 1 8 VAL CG2 C 3.519 -0.054 -4.370 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CG2 . . . . . . . . . c30347_6b35 1
. 5 . 872 . 1 1 8 VAL H H 0.837 -2.411 -2.858 . . . 1.0 . . . . . . . . . . . . A . 8 VAL H . . . . . . . . . c30347_6b35 1
. 5 . 873 . 1 1 8 VAL HA H 3.738 -1.833 -2.577 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HA . . . . . . . . . c30347_6b35 1
. 5 . 874 . 1 1 8 VAL HB H 1.503 -0.180 -3.666 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HB . . . . . . . . . c30347_6b35 1
. 5 . 875 . 1 1 8 VAL HG11 H 3.536 1.021 -1.782 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG11 . . . . . . . . . c30347_6b35 1
. 5 . 876 . 1 1 8 VAL HG12 H 1.760 0.982 -1.609 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG12 . . . . . . . . . c30347_6b35 1
. 5 . 877 . 1 1 8 VAL HG13 H 2.505 1.939 -2.901 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG13 . . . . . . . . . c30347_6b35 1
. 5 . 878 . 1 1 8 VAL HG21 H 3.430 -0.921 -5.030 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG21 . . . . . . . . . c30347_6b35 1
. 5 . 879 . 1 1 8 VAL HG22 H 4.531 -0.015 -3.965 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG22 . . . . . . . . . c30347_6b35 1
. 5 . 880 . 1 1 8 VAL HG23 H 3.324 0.851 -4.945 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG23 . . . . . . . . . c30347_6b35 1
. 5 . 881 . 1 1 8 VAL N N 1.822 -2.510 -3.041 . . . 1.0 . . . . . . . . . . . . A . 8 VAL N . . . . . . . . . c30347_6b35 1
. 5 . 882 . 1 1 8 VAL O O 1.230 -1.236 -0.573 . . . 1.0 . . . . . . . . . . . . A . 8 VAL O . . . . . . . . . c30347_6b35 1
. 5 . 883 . 1 1 9 ORN C C 3.705 0.455 1.335 . . . 1.0 . . . . . . . . . . . . A . 9 ORN C . . . . . . . . . c30347_6b35 1
. 5 . 884 . 1 1 9 ORN CA C 3.428 -1.069 1.259 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CA . . . . . . . . . c30347_6b35 1
. 5 . 885 . 1 1 9 ORN CB C 4.494 -1.873 2.056 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CB . . . . . . . . . c30347_6b35 1
. 5 . 886 . 1 1 9 ORN CD C 5.665 -1.945 4.328 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CD . . . . . . . . . c30347_6b35 1
. 5 . 887 . 1 1 9 ORN CG C 4.342 -1.673 3.592 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CG . . . . . . . . . c30347_6b35 1
. 5 . 888 . 1 1 9 ORN H H 4.352 -1.667 -0.559 . . . 1.0 . . . . . . . . . . . . A . 9 ORN H . . . . . . . . . c30347_6b35 1
. 5 . 889 . 1 1 9 ORN HA H 2.442 -1.273 1.676 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HA . . . . . . . . . c30347_6b35 1
. 5 . 890 . 1 1 9 ORN HB2 H 4.392 -2.936 1.824 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HB2 . . . . . . . . . c30347_6b35 1
. 5 . 891 . 1 1 9 ORN HB3 H 5.487 -1.541 1.740 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HB3 . . . . . . . . . c30347_6b35 1
. 5 . 892 . 1 1 9 ORN HD2 H 5.735 -3.010 4.566 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HD2 . . . . . . . . . c30347_6b35 1
. 5 . 893 . 1 1 9 ORN HD3 H 6.501 -1.673 3.677 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HD3 . . . . . . . . . c30347_6b35 1
. 5 . 894 . 1 1 9 ORN HE1 H 6.651 -1.285 6.011 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HE1 . . . . . . . . . c30347_6b35 1
. 5 . 895 . 1 1 9 ORN HE2 H 5.636 -0.158 5.351 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HE2 . . . . . . . . . c30347_6b35 1
. 5 . 896 . 1 1 9 ORN HE3 H 5.019 -1.425 6.214 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HE3 . . . . . . . . . c30347_6b35 1
. 5 . 897 . 1 1 9 ORN HG2 H 4.037 -0.651 3.800 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HG2 . . . . . . . . . c30347_6b35 1
. 5 . 898 . 1 1 9 ORN HG3 H 3.572 -2.350 3.969 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HG3 . . . . . . . . . c30347_6b35 1
. 5 . 899 . 1 1 9 ORN N N 3.447 -1.501 -0.150 . . . 1.0 . . . . . . . . . . . . A . 9 ORN N . . . . . . . . . c30347_6b35 1
. 5 . 900 . 1 1 9 ORN NE N 5.750 -1.145 5.574 . . . 1.0 . . . . . . . . . . . . A . 9 ORN NE . . . . . . . . . c30347_6b35 1
. 5 . 901 . 1 1 9 ORN O O 4.575 0.962 0.617 . . . 1.0 . . . . . . . . . . . . A . 9 ORN O . . . . . . . . . c30347_6b35 1
. 5 . 902 . 1 1 10 LEU C C 4.095 2.808 3.794 . . . 1.0 . . . . . . . . . . . . A . 10 LEU C . . . . . . . . . c30347_6b35 1
. 5 . 903 . 1 1 10 LEU CA C 3.238 2.548 2.548 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CA . . . . . . . . . c30347_6b35 1
. 5 . 904 . 1 1 10 LEU CB C 1.874 3.209 2.656 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CB . . . . . . . . . c30347_6b35 1
. 5 . 905 . 1 1 10 LEU CD1 C 1.559 3.816 0.201 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CD1 . . . . . . . . . c30347_6b35 1
. 5 . 906 . 1 1 10 LEU CD2 C 0.626 5.208 2.021 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CD2 . . . . . . . . . c30347_6b35 1
. 5 . 907 . 1 1 10 LEU CG C 1.759 4.341 1.632 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CG . . . . . . . . . c30347_6b35 1
. 5 . 908 . 1 1 10 LEU H H 2.415 0.660 2.872 . . . 1.0 . . . . . . . . . . . . A . 10 LEU H . . . . . . . . . c30347_6b35 1
. 5 . 909 . 1 1 10 LEU HA H 3.719 2.989 1.705 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HA . . . . . . . . . c30347_6b35 1
. 5 . 910 . 1 1 10 LEU HB2 H 1.109 2.472 2.456 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HB2 . . . . . . . . . c30347_6b35 1
. 5 . 911 . 1 1 10 LEU HB3 H 1.719 3.600 3.659 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HB3 . . . . . . . . . c30347_6b35 1
. 5 . 912 . 1 1 10 LEU HD11 H 1.466 4.659 -0.486 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD11 . . . . . . . . . c30347_6b35 1
. 5 . 913 . 1 1 10 LEU HD12 H 0.657 3.209 0.148 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD12 . . . . . . . . . c30347_6b35 1
. 5 . 914 . 1 1 10 LEU HD13 H 2.420 3.216 -0.097 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD13 . . . . . . . . . c30347_6b35 1
. 5 . 915 . 1 1 10 LEU HD21 H 0.542 6.026 1.313 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD21 . . . . . . . . . c30347_6b35 1
. 5 . 916 . 1 1 10 LEU HD22 H 0.815 5.610 3.013 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD22 . . . . . . . . . c30347_6b35 1
. 5 . 917 . 1 1 10 LEU HD23 H -0.294 4.628 2.029 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD23 . . . . . . . . . c30347_6b35 1
. 5 . 918 . 1 1 10 LEU HG H 2.671 4.936 1.664 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HG . . . . . . . . . c30347_6b35 1
. 5 . 919 . 1 1 10 LEU N N 3.059 1.131 2.287 . . . 1.0 . . . . . . . . . . . . A . 10 LEU N . . . . . . . . . c30347_6b35 1
. 5 . 920 . 1 1 10 LEU O O 4.754 1.886 4.304 . . . 1.0 . . . . . . . . . . . . A . 10 LEU O . . . . . . . . . c30347_6b35 1
. 6 . 921 . 1 1 1 . C C 4.061 4.367 6.833 . . . 1.0 . . . . . . . . . . . . A . 1 DPN C . . . . . . . . . c30347_6b35 1
. 6 . 922 . 1 1 1 . CA C 4.731 4.541 5.470 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CA . . . . . . . . . c30347_6b35 1
. 6 . 923 . 1 1 1 . CB C 6.146 4.057 5.388 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CB . . . . . . . . . c30347_6b35 1
. 6 . 924 . 1 1 1 . CD1 C 7.632 4.881 7.265 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CD1 . . . . . . . . . c30347_6b35 1
. 6 . 925 . 1 1 1 . CD2 C 7.622 6.100 5.166 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CD2 . . . . . . . . . c30347_6b35 1
. 6 . 926 . 1 1 1 . CE1 C 8.571 5.799 7.802 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CE1 . . . . . . . . . c30347_6b35 1
. 6 . 927 . 1 1 1 . CE2 C 8.561 7.026 5.692 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CE2 . . . . . . . . . c30347_6b35 1
. 6 . 928 . 1 1 1 . CG C 7.153 5.027 5.949 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CG . . . . . . . . . c30347_6b35 1
. 6 . 929 . 1 1 1 . CZ C 9.034 6.873 7.012 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CZ . . . . . . . . . c30347_6b35 1
. 6 . 930 . 1 1 1 . H1 H 3.383 4.673 3.852 . . . 1.0 . . . . . . . . . . . . A . 1 DPN H1 . . . . . . . . . c30347_6b35 1
. 6 . 931 . 1 1 1 . HA H 4.814 5.631 5.349 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HA . . . . . . . . . c30347_6b35 1
. 6 . 932 . 1 1 1 . HB2 H 6.242 3.092 5.882 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HB2 . . . . . . . . . c30347_6b35 1
. 6 . 933 . 1 1 1 . HB3 H 6.301 3.948 4.315 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HB3 . . . . . . . . . c30347_6b35 1
. 6 . 934 . 1 1 1 . HD1 H 7.274 4.065 7.878 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HD1 . . . . . . . . . c30347_6b35 1
. 6 . 935 . 1 1 1 . HD2 H 7.258 6.229 4.158 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HD2 . . . . . . . . . c30347_6b35 1
. 6 . 936 . 1 1 1 . HE1 H 8.924 5.681 8.816 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HE1 . . . . . . . . . c30347_6b35 1
. 6 . 937 . 1 1 1 . HE2 H 8.906 7.850 5.086 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HE2 . . . . . . . . . c30347_6b35 1
. 6 . 938 . 1 1 1 . HZ H 9.742 7.579 7.420 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HZ . . . . . . . . . c30347_6b35 1
. 6 . 939 . 1 1 1 . N N 3.959 4.029 4.318 . . . 1.0 . . . . . . . . . . . . A . 1 DPN N . . . . . . . . . c30347_6b35 1
. 6 . 940 . 1 1 1 . O O 4.442 5.026 7.788 . . . 1.0 . . . . . . . . . . . . A . 1 DPN O . . . . . . . . . c30347_6b35 1
. 6 . 941 . 1 1 2 BE2 C C 1.434 0.964 6.753 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C . . . . . . . . . c30347_6b35 1
. 6 . 942 . 1 1 2 BE2 C1 C 1.381 1.908 7.956 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C1 . . . . . . . . . c30347_6b35 1
. 6 . 943 . 1 1 2 BE2 C2 C 2.170 3.100 7.999 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C2 . . . . . . . . . c30347_6b35 1
. 6 . 944 . 1 1 2 BE2 C3 C 2.082 3.940 9.140 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C3 . . . . . . . . . c30347_6b35 1
. 6 . 945 . 1 1 2 BE2 C4 C 1.251 3.610 10.215 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C4 . . . . . . . . . c30347_6b35 1
. 6 . 946 . 1 1 2 BE2 C5 C 0.490 2.446 10.183 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C5 . . . . . . . . . c30347_6b35 1
. 6 . 947 . 1 1 2 BE2 C6 C 0.542 1.602 9.070 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C6 . . . . . . . . . c30347_6b35 1
. 6 . 948 . 1 1 2 BE2 H3 H 2.648 4.858 9.204 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H3 . . . . . . . . . c30347_6b35 1
. 6 . 949 . 1 1 2 BE2 H4 H 1.199 4.270 11.079 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H4 . . . . . . . . . c30347_6b35 1
. 6 . 950 . 1 1 2 BE2 H5 H -0.155 2.199 11.023 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H5 . . . . . . . . . c30347_6b35 1
. 6 . 951 . 1 1 2 BE2 H6 H -0.068 0.706 9.088 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H6 . . . . . . . . . c30347_6b35 1
. 6 . 952 . 1 1 2 BE2 HN21 H 2.822 2.922 6.035 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 HN21 . . . . . . . . . c30347_6b35 1
. 6 . 953 . 1 1 2 BE2 N2 N 3.018 3.442 6.886 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 N2 . . . . . . . . . c30347_6b35 1
. 6 . 954 . 1 1 2 BE2 O1 O 2.181 1.143 5.799 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 O1 . . . . . . . . . c30347_6b35 1
. 6 . 955 . 1 1 3 PHE C C -0.421 -0.670 4.666 . . . 1.0 . . . . . . . . . . . . A . 3 PHE C . . . . . . . . . c30347_6b35 1
. 6 . 956 . 1 1 3 PHE CA C 0.513 -1.139 5.768 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CA . . . . . . . . . c30347_6b35 1
. 6 . 957 . 1 1 3 PHE CB C 0.012 -2.462 6.348 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CB . . . . . . . . . c30347_6b35 1
. 6 . 958 . 1 1 3 PHE CD1 C 2.059 -3.757 7.078 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CD1 . . . . . . . . . c30347_6b35 1
. 6 . 959 . 1 1 3 PHE CD2 C 0.601 -2.828 8.782 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CD2 . . . . . . . . . c30347_6b35 1
. 6 . 960 . 1 1 3 PHE CE1 C 2.910 -4.282 8.084 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CE1 . . . . . . . . . c30347_6b35 1
. 6 . 961 . 1 1 3 PHE CE2 C 1.443 -3.348 9.797 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CE2 . . . . . . . . . c30347_6b35 1
. 6 . 962 . 1 1 3 PHE CG C 0.904 -3.026 7.421 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CG . . . . . . . . . c30347_6b35 1
. 6 . 963 . 1 1 3 PHE CZ C 2.600 -4.074 9.445 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CZ . . . . . . . . . c30347_6b35 1
. 6 . 964 . 1 1 3 PHE H H -0.028 -0.192 7.603 . . . 1.0 . . . . . . . . . . . . A . 3 PHE H . . . . . . . . . c30347_6b35 1
. 6 . 965 . 1 1 3 PHE HA H 1.512 -1.288 5.352 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HA . . . . . . . . . c30347_6b35 1
. 6 . 966 . 1 1 3 PHE HB2 H -0.983 -2.308 6.765 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HB2 . . . . . . . . . c30347_6b35 1
. 6 . 967 . 1 1 3 PHE HB3 H -0.063 -3.191 5.540 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HB3 . . . . . . . . . c30347_6b35 1
. 6 . 968 . 1 1 3 PHE HD1 H 2.299 -3.923 6.038 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HD1 . . . . . . . . . c30347_6b35 1
. 6 . 969 . 1 1 3 PHE HD2 H -0.286 -2.277 9.060 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HD2 . . . . . . . . . c30347_6b35 1
. 6 . 970 . 1 1 3 PHE HE1 H 3.790 -4.846 7.810 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HE1 . . . . . . . . . c30347_6b35 1
. 6 . 971 . 1 1 3 PHE HE2 H 1.197 -3.193 10.838 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HE2 . . . . . . . . . c30347_6b35 1
. 6 . 972 . 1 1 3 PHE HZ H 3.242 -4.477 10.215 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HZ . . . . . . . . . c30347_6b35 1
. 6 . 973 . 1 1 3 PHE N N 0.579 -0.114 6.806 . . . 1.0 . . . . . . . . . . . . A . 3 PHE N . . . . . . . . . c30347_6b35 1
. 6 . 974 . 1 1 3 PHE O O -1.538 -0.249 4.942 . . . 1.0 . . . . . . . . . . . . A . 3 PHE O . . . . . . . . . c30347_6b35 1
. 6 . 975 . 1 1 4 . C C -1.453 -1.468 1.661 . . . 1.0 . . . . . . . . . . . . A . 4 DPN C . . . . . . . . . c30347_6b35 1
. 6 . 976 . 1 1 4 . CA C -0.562 -0.344 2.181 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CA . . . . . . . . . c30347_6b35 1
. 6 . 977 . 1 1 4 . CB C -1.296 1.018 2.255 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CB . . . . . . . . . c30347_6b35 1
. 6 . 978 . 1 1 4 . CD1 C -2.939 1.386 0.368 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CD1 . . . . . . . . . c30347_6b35 1
. 6 . 979 . 1 1 4 . CD2 C -3.784 0.586 2.497 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CD2 . . . . . . . . . c30347_6b35 1
. 6 . 980 . 1 1 4 . CE1 C -4.251 1.367 -0.169 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CE1 . . . . . . . . . c30347_6b35 1
. 6 . 981 . 1 1 4 . CE2 C -5.099 0.556 1.971 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CE2 . . . . . . . . . c30347_6b35 1
. 6 . 982 . 1 1 4 . CG C -2.698 0.993 1.699 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CG . . . . . . . . . c30347_6b35 1
. 6 . 983 . 1 1 4 . CZ C -5.332 0.949 0.637 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CZ . . . . . . . . . c30347_6b35 1
. 6 . 984 . 1 1 4 . HA H 0.230 -0.218 1.451 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HA . . . . . . . . . c30347_6b35 1
. 6 . 985 . 1 1 4 . HB2 H -1.316 1.381 3.281 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HB2 . . . . . . . . . c30347_6b35 1
. 6 . 986 . 1 1 4 . HB3 H -0.728 1.734 1.671 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HB3 . . . . . . . . . c30347_6b35 1
. 6 . 987 . 1 1 4 . HD1 H -2.116 1.710 -0.253 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HD1 . . . . . . . . . c30347_6b35 1
. 6 . 988 . 1 1 4 . HD2 H -3.612 0.282 3.523 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HD2 . . . . . . . . . c30347_6b35 1
. 6 . 989 . 1 1 4 . HE1 H -4.427 1.680 -1.188 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HE1 . . . . . . . . . c30347_6b35 1
. 6 . 990 . 1 1 4 . HE2 H -5.922 0.240 2.596 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HE2 . . . . . . . . . c30347_6b35 1
. 6 . 991 . 1 1 4 . HZ H -6.335 0.936 0.237 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HZ . . . . . . . . . c30347_6b35 1
. 6 . 992 . 1 1 4 . N N 0.092 -0.757 3.440 . . . 1.0 . . . . . . . . . . . . A . 4 DPN N . . . . . . . . . c30347_6b35 1
. 6 . 993 . 1 1 4 . O O -2.146 -2.144 2.410 . . . 1.0 . . . . . . . . . . . . A . 4 DPN O . . . . . . . . . c30347_6b35 1
. 6 . 994 . 1 1 5 ASN C C -1.217 -3.839 -0.655 . . . 1.0 . . . . . . . . . . . . A . 5 ASN C . . . . . . . . . c30347_6b35 1
. 6 . 995 . 1 1 5 ASN CA C -2.187 -2.712 -0.297 . . . 1.0 . . . . . . . . . . . . A . 5 ASN CA . . . . . . . . . c30347_6b35 1
. 6 . 996 . 1 1 5 ASN CB C -2.931 -2.152 -1.523 . . . 1.0 . . . . . . . . . . . . A . 5 ASN CB . . . . . . . . . c30347_6b35 1
. 6 . 997 . 1 1 5 ASN CG C -2.002 -1.607 -2.572 . . . 1.0 . . . . . . . . . . . . A . 5 ASN CG . . . . . . . . . c30347_6b35 1
. 6 . 998 . 1 1 5 ASN H H -0.780 -1.102 -0.215 . . . 1.0 . . . . . . . . . . . . A . 5 ASN H . . . . . . . . . c30347_6b35 1
. 6 . 999 . 1 1 5 ASN HA H -2.926 -3.101 0.405 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HA . . . . . . . . . c30347_6b35 1
. 6 . 1000 . 1 1 5 ASN HB2 H -3.537 -2.939 -1.967 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HB2 . . . . . . . . . c30347_6b35 1
. 6 . 1001 . 1 1 5 ASN HB3 H -3.600 -1.353 -1.196 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HB3 . . . . . . . . . c30347_6b35 1
. 6 . 1002 . 1 1 5 ASN HD21 H -1.470 0.077 -3.503 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HD21 . . . . . . . . . c30347_6b35 1
. 6 . 1003 . 1 1 5 ASN HD22 H -2.712 0.246 -2.287 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HD22 . . . . . . . . . c30347_6b35 1
. 6 . 1004 . 1 1 5 ASN N N -1.402 -1.671 0.354 . . . 1.0 . . . . . . . . . . . . A . 5 ASN N . . . . . . . . . c30347_6b35 1
. 6 . 1005 . 1 1 5 ASN ND2 N -2.068 -0.327 -2.801 . . . 1.0 . . . . . . . . . . . . A . 5 ASN ND2 . . . . . . . . . c30347_6b35 1
. 6 . 1006 . 1 1 5 ASN O O -0.028 -3.746 -0.372 . . . 1.0 . . . . . . . . . . . . A . 5 ASN O . . . . . . . . . c30347_6b35 1
. 6 . 1007 . 1 1 5 ASN OD1 O -1.241 -2.342 -3.176 . . . 1.0 . . . . . . . . . . . . A . 5 ASN OD1 . . . . . . . . . c30347_6b35 1
. 6 . 1008 . 1 1 6 LYS C C 0.262 -5.895 -2.518 . . . 1.0 . . . . . . . . . . . . A . 6 LYS C . . . . . . . . . c30347_6b35 1
. 6 . 1009 . 1 1 6 LYS CA C -0.922 -6.097 -1.568 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CA . . . . . . . . . c30347_6b35 1
. 6 . 1010 . 1 1 6 LYS CB C -1.817 -7.188 -2.166 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CB . . . . . . . . . c30347_6b35 1
. 6 . 1011 . 1 1 6 LYS CD C -3.619 -8.921 -1.732 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CD . . . . . . . . . c30347_6b35 1
. 6 . 1012 . 1 1 6 LYS CE C -4.303 -8.780 -3.098 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CE . . . . . . . . . c30347_6b35 1
. 6 . 1013 . 1 1 6 LYS CG C -2.974 -7.610 -1.259 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CG . . . . . . . . . c30347_6b35 1
. 6 . 1014 . 1 1 6 LYS H H -2.700 -4.906 -1.519 . . . 1.0 . . . . . . . . . . . . A . 6 LYS H . . . . . . . . . c30347_6b35 1
. 6 . 1015 . 1 1 6 LYS HA H -0.513 -6.470 -0.628 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HA . . . . . . . . . c30347_6b35 1
. 6 . 1016 . 1 1 6 LYS HB2 H -2.220 -6.825 -3.112 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HB2 . . . . . . . . . c30347_6b35 1
. 6 . 1017 . 1 1 6 LYS HB3 H -1.199 -8.063 -2.369 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HB3 . . . . . . . . . c30347_6b35 1
. 6 . 1018 . 1 1 6 LYS HD2 H -2.847 -9.690 -1.796 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HD2 . . . . . . . . . c30347_6b35 1
. 6 . 1019 . 1 1 6 LYS HD3 H -4.361 -9.231 -0.994 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HD3 . . . . . . . . . c30347_6b35 1
. 6 . 1020 . 1 1 6 LYS HE2 H -5.034 -7.970 -3.050 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HE2 . . . . . . . . . c30347_6b35 1
. 6 . 1021 . 1 1 6 LYS HE3 H -3.553 -8.534 -3.855 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HE3 . . . . . . . . . c30347_6b35 1
. 6 . 1022 . 1 1 6 LYS HG2 H -2.595 -7.752 -0.248 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HG2 . . . . . . . . . c30347_6b35 1
. 6 . 1023 . 1 1 6 LYS HG3 H -3.729 -6.822 -1.246 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HG3 . . . . . . . . . c30347_6b35 1
. 6 . 1024 . 1 1 6 LYS HZ1 H -4.327 -10.809 -3.539 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ1 . . . . . . . . . c30347_6b35 1
. 6 . 1025 . 1 1 6 LYS HZ2 H -5.433 -9.941 -4.399 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ2 . . . . . . . . . c30347_6b35 1
. 6 . 1026 . 1 1 6 LYS HZ3 H -5.710 -10.282 -2.809 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ3 . . . . . . . . . c30347_6b35 1
. 6 . 1027 . 1 1 6 LYS N N -1.727 -4.903 -1.266 . . . 1.0 . . . . . . . . . . . . A . 6 LYS N . . . . . . . . . c30347_6b35 1
. 6 . 1028 . 1 1 6 LYS NZ N -5.000 -10.055 -3.492 . . . 1.0 . . . . . . . . . . . . A . 6 LYS NZ . . . . . . . . . c30347_6b35 1
. 6 . 1029 . 1 1 6 LYS O O 1.093 -6.782 -2.637 . . . 1.0 . . . . . . . . . . . . A . 6 LYS O . . . . . . . . . c30347_6b35 1
. 6 . 1030 . 1 1 7 TYR C C 2.266 -3.315 -3.748 . . . 1.0 . . . . . . . . . . . . A . 7 TYR C . . . . . . . . . c30347_6b35 1
. 6 . 1031 . 1 1 7 TYR CA C 1.394 -4.498 -4.158 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CA . . . . . . . . . c30347_6b35 1
. 6 . 1032 . 1 1 7 TYR CB C 0.774 -4.232 -5.531 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CB . . . . . . . . . c30347_6b35 1
. 6 . 1033 . 1 1 7 TYR CD1 C 0.343 -6.524 -6.546 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CD1 . . . . . . . . . c30347_6b35 1
. 6 . 1034 . 1 1 7 TYR CD2 C -1.558 -5.223 -5.787 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CD2 . . . . . . . . . c30347_6b35 1
. 6 . 1035 . 1 1 7 TYR CE1 C -0.531 -7.575 -6.935 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CE1 . . . . . . . . . c30347_6b35 1
. 6 . 1036 . 1 1 7 TYR CE2 C -2.433 -6.274 -6.174 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CE2 . . . . . . . . . c30347_6b35 1
. 6 . 1037 . 1 1 7 TYR CG C -0.161 -5.341 -5.966 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CG . . . . . . . . . c30347_6b35 1
. 6 . 1038 . 1 1 7 TYR CZ C -1.909 -7.441 -6.739 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CZ . . . . . . . . . c30347_6b35 1
. 6 . 1039 . 1 1 7 TYR H H -0.376 -4.047 -3.052 . . . 1.0 . . . . . . . . . . . . A . 7 TYR H . . . . . . . . . c30347_6b35 1
. 6 . 1040 . 1 1 7 TYR HA H 2.030 -5.379 -4.231 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HA . . . . . . . . . c30347_6b35 1
. 6 . 1041 . 1 1 7 TYR HB2 H 0.215 -3.298 -5.493 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HB2 . . . . . . . . . c30347_6b35 1
. 6 . 1042 . 1 1 7 TYR HB3 H 1.574 -4.130 -6.265 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HB3 . . . . . . . . . c30347_6b35 1
. 6 . 1043 . 1 1 7 TYR HD1 H 1.409 -6.636 -6.691 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HD1 . . . . . . . . . c30347_6b35 1
. 6 . 1044 . 1 1 7 TYR HD2 H -1.964 -4.324 -5.347 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HD2 . . . . . . . . . c30347_6b35 1
. 6 . 1045 . 1 1 7 TYR HE1 H -0.131 -8.474 -7.381 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HE1 . . . . . . . . . c30347_6b35 1
. 6 . 1046 . 1 1 7 TYR HE2 H -3.499 -6.174 -6.035 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HE2 . . . . . . . . . c30347_6b35 1
. 6 . 1047 . 1 1 7 TYR HH H -2.303 -9.160 -7.577 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HH . . . . . . . . . c30347_6b35 1
. 6 . 1048 . 1 1 7 TYR N N 0.326 -4.759 -3.193 . . . 1.0 . . . . . . . . . . . . A . 7 TYR N . . . . . . . . . c30347_6b35 1
. 6 . 1049 . 1 1 7 TYR O O 3.472 -3.329 -3.955 . . . 1.0 . . . . . . . . . . . . A . 7 TYR O . . . . . . . . . c30347_6b35 1
. 6 . 1050 . 1 1 7 TYR OH O -2.755 -8.457 -7.103 . . . 1.0 . . . . . . . . . . . . A . 7 TYR OH . . . . . . . . . c30347_6b35 1
. 6 . 1051 . 1 1 8 VAL C C 2.215 -1.015 -1.231 . . . 1.0 . . . . . . . . . . . . A . 8 VAL C . . . . . . . . . c30347_6b35 1
. 6 . 1052 . 1 1 8 VAL CA C 2.350 -1.107 -2.754 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CA . . . . . . . . . c30347_6b35 1
. 6 . 1053 . 1 1 8 VAL CB C 1.708 0.094 -3.479 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CB . . . . . . . . . c30347_6b35 1
. 6 . 1054 . 1 1 8 VAL CG1 C 2.047 1.349 -2.811 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CG1 . . . . . . . . . c30347_6b35 1
. 6 . 1055 . 1 1 8 VAL CG2 C 2.130 0.115 -4.960 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CG2 . . . . . . . . . c30347_6b35 1
. 6 . 1056 . 1 1 8 VAL H H 0.667 -2.278 -3.008 . . . 1.0 . . . . . . . . . . . . A . 8 VAL H . . . . . . . . . c30347_6b35 1
. 6 . 1057 . 1 1 8 VAL HA H 3.407 -1.171 -3.015 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HA . . . . . . . . . c30347_6b35 1
. 6 . 1058 . 1 1 8 VAL HB H 0.626 -0.020 -3.436 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HB . . . . . . . . . c30347_6b35 1
. 6 . 1059 . 1 1 8 VAL HG11 H 1.545 1.349 -1.852 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG11 . . . . . . . . . c30347_6b35 1
. 6 . 1060 . 1 1 8 VAL HG12 H 1.694 2.185 -3.402 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG12 . . . . . . . . . c30347_6b35 1
. 6 . 1061 . 1 1 8 VAL HG13 H 3.122 1.412 -2.669 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG13 . . . . . . . . . c30347_6b35 1
. 6 . 1062 . 1 1 8 VAL HG21 H 1.661 0.961 -5.463 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG21 . . . . . . . . . c30347_6b35 1
. 6 . 1063 . 1 1 8 VAL HG22 H 1.812 -0.807 -5.448 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG22 . . . . . . . . . c30347_6b35 1
. 6 . 1064 . 1 1 8 VAL HG23 H 3.215 0.204 -5.035 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG23 . . . . . . . . . c30347_6b35 1
. 6 . 1065 . 1 1 8 VAL N N 1.659 -2.286 -3.170 . . . 1.0 . . . . . . . . . . . . A . 8 VAL N . . . . . . . . . c30347_6b35 1
. 6 . 1066 . 1 1 8 VAL O O 1.117 -0.780 -0.698 . . . 1.0 . . . . . . . . . . . . A . 8 VAL O . . . . . . . . . c30347_6b35 1
. 6 . 1067 . 1 1 9 ORN C C 3.544 0.692 1.013 . . . 1.0 . . . . . . . . . . . . A . 9 ORN C . . . . . . . . . c30347_6b35 1
. 6 . 1068 . 1 1 9 ORN CA C 3.523 -0.856 0.866 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CA . . . . . . . . . c30347_6b35 1
. 6 . 1069 . 1 1 9 ORN CB C 4.852 -1.494 1.371 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CB . . . . . . . . . c30347_6b35 1
. 6 . 1070 . 1 1 9 ORN CD C 6.347 -0.924 3.372 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CD . . . . . . . . . c30347_6b35 1
. 6 . 1071 . 1 1 9 ORN CG C 4.976 -1.488 2.926 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CG . . . . . . . . . c30347_6b35 1
. 6 . 1072 . 1 1 9 ORN H H 4.176 -1.453 -1.068 . . . 1.0 . . . . . . . . . . . . A . 9 ORN H . . . . . . . . . c30347_6b35 1
. 6 . 1073 . 1 1 9 ORN HA H 2.687 -1.260 1.440 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HA . . . . . . . . . c30347_6b35 1
. 6 . 1074 . 1 1 9 ORN HB2 H 4.898 -2.529 1.025 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HB2 . . . . . . . . . c30347_6b35 1
. 6 . 1075 . 1 1 9 ORN HB3 H 5.688 -0.948 0.928 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HB3 . . . . . . . . . c30347_6b35 1
. 6 . 1076 . 1 1 9 ORN HD2 H 7.105 -1.707 3.279 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HD2 . . . . . . . . . c30347_6b35 1
. 6 . 1077 . 1 1 9 ORN HD3 H 6.621 -0.093 2.718 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HD3 . . . . . . . . . c30347_6b35 1
. 6 . 1078 . 1 1 9 ORN HE1 H 6.046 -1.177 5.402 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HE1 . . . . . . . . . c30347_6b35 1
. 6 . 1079 . 1 1 9 ORN HE2 H 7.219 -0.080 5.035 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HE2 . . . . . . . . . c30347_6b35 1
. 6 . 1080 . 1 1 9 ORN HE3 H 5.633 0.330 4.844 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HE3 . . . . . . . . . c30347_6b35 1
. 6 . 1081 . 1 1 9 ORN HG2 H 4.182 -0.884 3.363 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HG2 . . . . . . . . . c30347_6b35 1
. 6 . 1082 . 1 1 9 ORN HG3 H 4.871 -2.514 3.291 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HG3 . . . . . . . . . c30347_6b35 1
. 6 . 1083 . 1 1 9 ORN N N 3.344 -1.216 -0.550 . . . 1.0 . . . . . . . . . . . . A . 9 ORN N . . . . . . . . . c30347_6b35 1
. 6 . 1084 . 1 1 9 ORN NE N 6.308 -0.432 4.773 . . . 1.0 . . . . . . . . . . . . A . 9 ORN NE . . . . . . . . . c30347_6b35 1
. 6 . 1085 . 1 1 9 ORN O O 4.059 1.385 0.129 . . . 1.0 . . . . . . . . . . . . A . 9 ORN O . . . . . . . . . c30347_6b35 1
. 6 . 1086 . 1 1 10 LEU C C 4.020 2.803 3.797 . . . 1.0 . . . . . . . . . . . . A . 10 LEU C . . . . . . . . . c30347_6b35 1
. 6 . 1087 . 1 1 10 LEU CA C 3.193 2.602 2.533 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CA . . . . . . . . . c30347_6b35 1
. 6 . 1088 . 1 1 10 LEU CB C 1.768 3.135 2.701 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CB . . . . . . . . . c30347_6b35 1
. 6 . 1089 . 1 1 10 LEU CD1 C 2.046 5.498 1.808 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CD1 . . . . . . . . . c30347_6b35 1
. 6 . 1090 . 1 1 10 LEU CD2 C 1.250 3.689 0.258 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CD2 . . . . . . . . . c30347_6b35 1
. 6 . 1091 . 1 1 10 LEU CG C 1.245 4.196 1.709 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CG . . . . . . . . . c30347_6b35 1
. 6 . 1092 . 1 1 10 LEU H H 2.823 0.577 2.897 . . . 1.0 . . . . . . . . . . . . A . 10 LEU H . . . . . . . . . c30347_6b35 1
. 6 . 1093 . 1 1 10 LEU HA H 3.660 3.120 1.734 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HA . . . . . . . . . c30347_6b35 1
. 6 . 1094 . 1 1 10 LEU HB2 H 1.129 2.286 2.625 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HB2 . . . . . . . . . c30347_6b35 1
. 6 . 1095 . 1 1 10 LEU HB3 H 1.648 3.527 3.708 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HB3 . . . . . . . . . c30347_6b35 1
. 6 . 1096 . 1 1 10 LEU HD11 H 3.085 5.326 1.522 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD11 . . . . . . . . . c30347_6b35 1
. 6 . 1097 . 1 1 10 LEU HD12 H 1.999 5.884 2.826 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD12 . . . . . . . . . c30347_6b35 1
. 6 . 1098 . 1 1 10 LEU HD13 H 1.613 6.240 1.135 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD13 . . . . . . . . . c30347_6b35 1
. 6 . 1099 . 1 1 10 LEU HD21 H 0.744 2.727 0.202 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD21 . . . . . . . . . c30347_6b35 1
. 6 . 1100 . 1 1 10 LEU HD22 H 2.273 3.582 -0.107 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD22 . . . . . . . . . c30347_6b35 1
. 6 . 1101 . 1 1 10 LEU HD23 H 0.721 4.404 -0.374 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD23 . . . . . . . . . c30347_6b35 1
. 6 . 1102 . 1 1 10 LEU HG H 0.214 4.418 1.980 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HG . . . . . . . . . c30347_6b35 1
. 6 . 1103 . 1 1 10 LEU N N 3.153 1.187 2.191 . . . 1.0 . . . . . . . . . . . . A . 10 LEU N . . . . . . . . . c30347_6b35 1
. 6 . 1104 . 1 1 10 LEU O O 4.664 1.858 4.264 . . . 1.0 . . . . . . . . . . . . A . 10 LEU O . . . . . . . . . c30347_6b35 1
. 7 . 1105 . 1 1 1 . C C 3.721 4.452 6.808 . . . 1.0 . . . . . . . . . . . . A . 1 DPN C . . . . . . . . . c30347_6b35 1
. 7 . 1106 . 1 1 1 . CA C 4.449 4.699 5.486 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CA . . . . . . . . . c30347_6b35 1
. 7 . 1107 . 1 1 1 . CB C 5.883 4.282 5.460 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CB . . . . . . . . . c30347_6b35 1
. 7 . 1108 . 1 1 1 . CD1 C 7.204 5.185 7.422 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CD1 . . . . . . . . . c30347_6b35 1
. 7 . 1109 . 1 1 1 . CD2 C 7.305 6.368 5.304 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CD2 . . . . . . . . . c30347_6b35 1
. 7 . 1110 . 1 1 1 . CE1 C 8.072 6.144 8.006 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CE1 . . . . . . . . . c30347_6b35 1
. 7 . 1111 . 1 1 1 . CE2 C 8.172 7.334 5.878 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CE2 . . . . . . . . . c30347_6b35 1
. 7 . 1112 . 1 1 1 . CG C 6.816 5.292 6.072 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CG . . . . . . . . . c30347_6b35 1
. 7 . 1113 . 1 1 1 . CZ C 8.556 7.219 7.229 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CZ . . . . . . . . . c30347_6b35 1
. 7 . 1114 . 1 1 1 . H1 H 3.173 4.829 3.810 . . . 1.0 . . . . . . . . . . . . A . 1 DPN H1 . . . . . . . . . c30347_6b35 1
. 7 . 1115 . 1 1 1 . HA H 4.489 5.795 5.406 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HA . . . . . . . . . c30347_6b35 1
. 7 . 1116 . 1 1 1 . HB2 H 6.005 3.315 5.947 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HB2 . . . . . . . . . c30347_6b35 1
. 7 . 1117 . 1 1 1 . HB3 H 6.089 4.196 4.395 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HB3 . . . . . . . . . c30347_6b35 1
. 7 . 1118 . 1 1 1 . HD1 H 6.831 4.369 8.024 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HD1 . . . . . . . . . c30347_6b35 1
. 7 . 1119 . 1 1 1 . HD2 H 7.011 6.466 4.269 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HD2 . . . . . . . . . c30347_6b35 1
. 7 . 1120 . 1 1 1 . HE1 H 8.355 6.056 9.045 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HE1 . . . . . . . . . c30347_6b35 1
. 7 . 1121 . 1 1 1 . HE2 H 8.533 8.159 5.281 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HE2 . . . . . . . . . c30347_6b35 1
. 7 . 1122 . 1 1 1 . HZ H 9.211 7.955 7.672 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HZ . . . . . . . . . c30347_6b35 1
. 7 . 1123 . 1 1 1 . N N 3.751 4.191 4.283 . . . 1.0 . . . . . . . . . . . . A . 1 DPN N . . . . . . . . . c30347_6b35 1
. 7 . 1124 . 1 1 1 . O O 3.873 5.229 7.736 . . . 1.0 . . . . . . . . . . . . A . 1 DPN O . . . . . . . . . c30347_6b35 1
. 7 . 1125 . 1 1 2 BE2 C C 1.464 0.763 6.464 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C . . . . . . . . . c30347_6b35 1
. 7 . 1126 . 1 1 2 BE2 C1 C 1.335 1.600 7.742 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C1 . . . . . . . . . c30347_6b35 1
. 7 . 1127 . 1 1 2 BE2 C2 C 2.043 2.837 7.905 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C2 . . . . . . . . . c30347_6b35 1
. 7 . 1128 . 1 1 2 BE2 C3 C 1.867 3.569 9.110 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C3 . . . . . . . . . c30347_6b35 1
. 7 . 1129 . 1 1 2 BE2 C4 C 1.029 3.102 10.125 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C4 . . . . . . . . . c30347_6b35 1
. 7 . 1130 . 1 1 2 BE2 C5 C 0.342 1.903 9.972 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C5 . . . . . . . . . c30347_6b35 1
. 7 . 1131 . 1 1 2 BE2 C6 C 0.484 1.155 8.801 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C6 . . . . . . . . . c30347_6b35 1
. 7 . 1132 . 1 1 2 BE2 H3 H 2.370 4.509 9.275 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H3 . . . . . . . . . c30347_6b35 1
. 7 . 1133 . 1 1 2 BE2 H4 H 0.907 3.684 11.036 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H4 . . . . . . . . . c30347_6b35 1
. 7 . 1134 . 1 1 2 BE2 H5 H -0.317 1.552 10.764 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H5 . . . . . . . . . c30347_6b35 1
. 7 . 1135 . 1 1 2 BE2 H6 H -0.078 0.232 8.723 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H6 . . . . . . . . . c30347_6b35 1
. 7 . 1136 . 1 1 2 BE2 HN21 H 2.892 2.757 6.007 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 HN21 . . . . . . . . . c30347_6b35 1
. 7 . 1137 . 1 1 2 BE2 N2 N 2.900 3.325 6.845 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 N2 . . . . . . . . . c30347_6b35 1
. 7 . 1138 . 1 1 2 BE2 O1 O 2.159 1.097 5.514 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 O1 . . . . . . . . . c30347_6b35 1
. 7 . 1139 . 1 1 3 PHE C C -0.332 -0.820 4.330 . . . 1.0 . . . . . . . . . . . . A . 3 PHE C . . . . . . . . . c30347_6b35 1
. 7 . 1140 . 1 1 3 PHE CA C 0.717 -1.324 5.306 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CA . . . . . . . . . c30347_6b35 1
. 7 . 1141 . 1 1 3 PHE CB C 0.387 -2.745 5.765 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CB . . . . . . . . . c30347_6b35 1
. 7 . 1142 . 1 1 3 PHE CD1 C 2.558 -3.953 6.241 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CD1 . . . . . . . . . c30347_6b35 1
. 7 . 1143 . 1 1 3 PHE CD2 C 1.197 -3.223 8.115 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CD2 . . . . . . . . . c30347_6b35 1
. 7 . 1144 . 1 1 3 PHE CE1 C 3.521 -4.481 7.139 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CE1 . . . . . . . . . c30347_6b35 1
. 7 . 1145 . 1 1 3 PHE CE2 C 2.152 -3.746 9.021 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CE2 . . . . . . . . . c30347_6b35 1
. 7 . 1146 . 1 1 3 PHE CG C 1.398 -3.316 6.723 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CG . . . . . . . . . c30347_6b35 1
. 7 . 1147 . 1 1 3 PHE CZ C 3.315 -4.376 8.531 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CZ . . . . . . . . . c30347_6b35 1
. 7 . 1148 . 1 1 3 PHE H H 0.172 -0.621 7.247 . . . 1.0 . . . . . . . . . . . . A . 3 PHE H . . . . . . . . . c30347_6b35 1
. 7 . 1149 . 1 1 3 PHE HA H 1.690 -1.317 4.828 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HA . . . . . . . . . c30347_6b35 1
. 7 . 1150 . 1 1 3 PHE HB2 H -0.589 -2.741 6.248 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HB2 . . . . . . . . . c30347_6b35 1
. 7 . 1151 . 1 1 3 PHE HB3 H 0.332 -3.392 4.888 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HB3 . . . . . . . . . c30347_6b35 1
. 7 . 1152 . 1 1 3 PHE HD1 H 2.720 -4.041 5.177 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HD1 . . . . . . . . . c30347_6b35 1
. 7 . 1153 . 1 1 3 PHE HD2 H 0.306 -2.745 8.499 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HD2 . . . . . . . . . c30347_6b35 1
. 7 . 1154 . 1 1 3 PHE HE1 H 4.406 -4.971 6.759 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HE1 . . . . . . . . . c30347_6b35 1
. 7 . 1155 . 1 1 3 PHE HE2 H 1.986 -3.671 10.087 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HE2 . . . . . . . . . c30347_6b35 1
. 7 . 1156 . 1 1 3 PHE HZ H 4.042 -4.784 9.220 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HZ . . . . . . . . . c30347_6b35 1
. 7 . 1157 . 1 1 3 PHE N N 0.730 -0.406 6.443 . . . 1.0 . . . . . . . . . . . . A . 3 PHE N . . . . . . . . . c30347_6b35 1
. 7 . 1158 . 1 1 3 PHE O O -1.431 -0.500 4.737 . . . 1.0 . . . . . . . . . . . . A . 3 PHE O . . . . . . . . . c30347_6b35 1
. 7 . 1159 . 1 1 4 . C C -1.648 -1.279 1.331 . . . 1.0 . . . . . . . . . . . . A . 4 DPN C . . . . . . . . . c30347_6b35 1
. 7 . 1160 . 1 1 4 . CA C -0.720 -0.220 1.930 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CA . . . . . . . . . c30347_6b35 1
. 7 . 1161 . 1 1 4 . CB C -1.412 1.142 2.227 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CB . . . . . . . . . c30347_6b35 1
. 7 . 1162 . 1 1 4 . CD1 C -3.675 1.019 1.065 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CD1 . . . . . . . . . c30347_6b35 1
. 7 . 1163 . 1 1 4 . CD2 C -3.619 1.155 3.488 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CD2 . . . . . . . . . c30347_6b35 1
. 7 . 1164 . 1 1 4 . CE1 C -5.093 0.986 1.096 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CE1 . . . . . . . . . c30347_6b35 1
. 7 . 1165 . 1 1 4 . CE2 C -5.033 1.124 3.530 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CE2 . . . . . . . . . c30347_6b35 1
. 7 . 1166 . 1 1 4 . CG C -2.929 1.096 2.259 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CG . . . . . . . . . c30347_6b35 1
. 7 . 1167 . 1 1 4 . CZ C -5.770 1.040 2.333 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CZ . . . . . . . . . c30347_6b35 1
. 7 . 1168 . 1 1 4 . HA H 0.008 -0.007 1.151 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HA . . . . . . . . . c30347_6b35 1
. 7 . 1169 . 1 1 4 . HB2 H -1.049 1.526 3.179 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HB2 . . . . . . . . . c30347_6b35 1
. 7 . 1170 . 1 1 4 . HB3 H -1.117 1.846 1.449 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HB3 . . . . . . . . . c30347_6b35 1
. 7 . 1171 . 1 1 4 . HD1 H -3.163 0.983 0.116 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HD1 . . . . . . . . . c30347_6b35 1
. 7 . 1172 . 1 1 4 . HD2 H -3.065 1.228 4.411 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HD2 . . . . . . . . . c30347_6b35 1
. 7 . 1173 . 1 1 4 . HE1 H -5.655 0.930 0.176 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HE1 . . . . . . . . . c30347_6b35 1
. 7 . 1174 . 1 1 4 . HE2 H -5.545 1.165 4.480 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HE2 . . . . . . . . . c30347_6b35 1
. 7 . 1175 . 1 1 4 . HZ H -6.850 1.024 2.363 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HZ . . . . . . . . . c30347_6b35 1
. 7 . 1176 . 1 1 4 . N N 0.066 -0.755 3.063 . . . 1.0 . . . . . . . . . . . . A . 4 DPN N . . . . . . . . . c30347_6b35 1
. 7 . 1177 . 1 1 4 . O O -2.487 -1.874 1.997 . . . 1.0 . . . . . . . . . . . . A . 4 DPN O . . . . . . . . . c30347_6b35 1
. 7 . 1178 . 1 1 5 ASN C C -1.378 -3.719 -0.933 . . . 1.0 . . . . . . . . . . . . A . 5 ASN C . . . . . . . . . c30347_6b35 1
. 7 . 1179 . 1 1 5 ASN CA C -2.252 -2.483 -0.703 . . . 1.0 . . . . . . . . . . . . A . 5 ASN CA . . . . . . . . . c30347_6b35 1
. 7 . 1180 . 1 1 5 ASN CB C -2.767 -1.870 -2.021 . . . 1.0 . . . . . . . . . . . . A . 5 ASN CB . . . . . . . . . c30347_6b35 1
. 7 . 1181 . 1 1 5 ASN CG C -1.656 -1.454 -2.948 . . . 1.0 . . . . . . . . . . . . A . 5 ASN CG . . . . . . . . . c30347_6b35 1
. 7 . 1182 . 1 1 5 ASN H H -0.704 -1.029 -0.444 . . . 1.0 . . . . . . . . . . . . A . 5 ASN H . . . . . . . . . c30347_6b35 1
. 7 . 1183 . 1 1 5 ASN HA H -3.114 -2.778 -0.102 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HA . . . . . . . . . c30347_6b35 1
. 7 . 1184 . 1 1 5 ASN HB2 H -3.395 -2.595 -2.535 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HB2 . . . . . . . . . c30347_6b35 1
. 7 . 1185 . 1 1 5 ASN HB3 H -3.381 -0.998 -1.791 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HB3 . . . . . . . . . c30347_6b35 1
. 7 . 1186 . 1 1 5 ASN HD21 H -0.838 0.136 -3.841 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HD21 . . . . . . . . . c30347_6b35 1
. 7 . 1187 . 1 1 5 ASN HD22 H -2.213 0.469 -2.816 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HD22 . . . . . . . . . c30347_6b35 1
. 7 . 1188 . 1 1 5 ASN N N -1.453 -1.515 0.043 . . . 1.0 . . . . . . . . . . . . A . 5 ASN N . . . . . . . . . c30347_6b35 1
. 7 . 1189 . 1 1 5 ASN ND2 N -1.562 -0.184 -3.219 . . . 1.0 . . . . . . . . . . . . A . 5 ASN ND2 . . . . . . . . . c30347_6b35 1
. 7 . 1190 . 1 1 5 ASN O O -0.240 -3.767 -0.480 . . . 1.0 . . . . . . . . . . . . A . 5 ASN O . . . . . . . . . c30347_6b35 1
. 7 . 1191 . 1 1 5 ASN OD1 O -0.895 -2.278 -3.424 . . . 1.0 . . . . . . . . . . . . A . 5 ASN OD1 . . . . . . . . . c30347_6b35 1
. 7 . 1192 . 1 1 6 LYS C C 0.113 -5.945 -2.573 . . . 1.0 . . . . . . . . . . . . A . 6 LYS C . . . . . . . . . c30347_6b35 1
. 7 . 1193 . 1 1 6 LYS CA C -1.226 -6.001 -1.830 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CA . . . . . . . . . c30347_6b35 1
. 7 . 1194 . 1 1 6 LYS CB C -2.146 -6.967 -2.587 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CB . . . . . . . . . c30347_6b35 1
. 7 . 1195 . 1 1 6 LYS CD C -4.217 -8.390 -2.588 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CD . . . . . . . . . c30347_6b35 1
. 7 . 1196 . 1 1 6 LYS CE C -5.512 -8.760 -1.858 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CE . . . . . . . . . c30347_6b35 1
. 7 . 1197 . 1 1 6 LYS CG C -3.409 -7.344 -1.819 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CG . . . . . . . . . c30347_6b35 1
. 7 . 1198 . 1 1 6 LYS H H -2.837 -4.606 -2.016 . . . 1.0 . . . . . . . . . . . . A . 6 LYS H . . . . . . . . . c30347_6b35 1
. 7 . 1199 . 1 1 6 LYS HA H -1.018 -6.430 -0.850 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HA . . . . . . . . . c30347_6b35 1
. 7 . 1200 . 1 1 6 LYS HB2 H -2.430 -6.512 -3.537 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HB2 . . . . . . . . . c30347_6b35 1
. 7 . 1201 . 1 1 6 LYS HB3 H -1.588 -7.879 -2.798 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HB3 . . . . . . . . . c30347_6b35 1
. 7 . 1202 . 1 1 6 LYS HD2 H -4.465 -7.992 -3.573 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HD2 . . . . . . . . . c30347_6b35 1
. 7 . 1203 . 1 1 6 LYS HD3 H -3.610 -9.288 -2.717 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HD3 . . . . . . . . . c30347_6b35 1
. 7 . 1204 . 1 1 6 LYS HE2 H -6.102 -7.854 -1.698 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HE2 . . . . . . . . . c30347_6b35 1
. 7 . 1205 . 1 1 6 LYS HE3 H -6.089 -9.442 -2.488 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HE3 . . . . . . . . . c30347_6b35 1
. 7 . 1206 . 1 1 6 LYS HG2 H -3.125 -7.750 -0.848 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HG2 . . . . . . . . . c30347_6b35 1
. 7 . 1207 . 1 1 6 LYS HG3 H -4.023 -6.456 -1.671 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HG3 . . . . . . . . . c30347_6b35 1
. 7 . 1208 . 1 1 6 LYS HZ1 H -4.717 -10.273 -0.672 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ1 . . . . . . . . . c30347_6b35 1
. 7 . 1209 . 1 1 6 LYS HZ2 H -6.129 -9.655 -0.084 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ2 . . . . . . . . . c30347_6b35 1
. 7 . 1210 . 1 1 6 LYS HZ3 H -4.728 -8.799 0.068 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ3 . . . . . . . . . c30347_6b35 1
. 7 . 1211 . 1 1 6 LYS N N -1.917 -4.717 -1.625 . . . 1.0 . . . . . . . . . . . . A . 6 LYS N . . . . . . . . . c30347_6b35 1
. 7 . 1212 . 1 1 6 LYS NZ N -5.250 -9.424 -0.529 . . . 1.0 . . . . . . . . . . . . A . 6 LYS NZ . . . . . . . . . c30347_6b35 1
. 7 . 1213 . 1 1 6 LYS O O 0.865 -6.905 -2.525 . . . 1.0 . . . . . . . . . . . . A . 6 LYS O . . . . . . . . . c30347_6b35 1
. 7 . 1214 . 1 1 7 TYR C C 2.549 -3.617 -3.512 . . . 1.0 . . . . . . . . . . . . A . 7 TYR C . . . . . . . . . c30347_6b35 1
. 7 . 1215 . 1 1 7 TYR CA C 1.639 -4.727 -4.029 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CA . . . . . . . . . c30347_6b35 1
. 7 . 1216 . 1 1 7 TYR CB C 1.297 -4.455 -5.493 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CB . . . . . . . . . c30347_6b35 1
. 7 . 1217 . 1 1 7 TYR CD1 C -1.003 -5.259 -6.222 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CD1 . . . . . . . . . c30347_6b35 1
. 7 . 1218 . 1 1 7 TYR CD2 C 0.886 -6.749 -6.506 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CD2 . . . . . . . . . c30347_6b35 1
. 7 . 1219 . 1 1 7 TYR CE1 C -1.867 -6.248 -6.765 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CE1 . . . . . . . . . c30347_6b35 1
. 7 . 1220 . 1 1 7 TYR CE2 C 0.026 -7.739 -7.052 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CE2 . . . . . . . . . c30347_6b35 1
. 7 . 1221 . 1 1 7 TYR CG C 0.381 -5.502 -6.085 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CG . . . . . . . . . c30347_6b35 1
. 7 . 1222 . 1 1 7 TYR CZ C -1.342 -7.477 -7.174 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CZ . . . . . . . . . c30347_6b35 1
. 7 . 1223 . 1 1 7 TYR H H -0.246 -4.071 -3.261 . . . 1.0 . . . . . . . . . . . . A . 7 TYR H . . . . . . . . . c30347_6b35 1
. 7 . 1224 . 1 1 7 TYR HA H 2.187 -5.667 -3.971 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HA . . . . . . . . . c30347_6b35 1
. 7 . 1225 . 1 1 7 TYR HB2 H 0.811 -3.482 -5.569 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HB2 . . . . . . . . . c30347_6b35 1
. 7 . 1226 . 1 1 7 TYR HB3 H 2.222 -4.425 -6.071 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HB3 . . . . . . . . . c30347_6b35 1
. 7 . 1227 . 1 1 7 TYR HD1 H -1.413 -4.309 -5.909 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HD1 . . . . . . . . . c30347_6b35 1
. 7 . 1228 . 1 1 7 TYR HD2 H 1.944 -6.958 -6.409 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HD2 . . . . . . . . . c30347_6b35 1
. 7 . 1229 . 1 1 7 TYR HE1 H -2.922 -6.051 -6.872 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HE1 . . . . . . . . . c30347_6b35 1
. 7 . 1230 . 1 1 7 TYR HE2 H 0.428 -8.688 -7.373 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HE2 . . . . . . . . . c30347_6b35 1
. 7 . 1231 . 1 1 7 TYR HH H -1.709 -9.211 -7.995 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HH . . . . . . . . . c30347_6b35 1
. 7 . 1232 . 1 1 7 TYR N N 0.399 -4.847 -3.256 . . . 1.0 . . . . . . . . . . . . A . 7 TYR N . . . . . . . . . c30347_6b35 1
. 7 . 1233 . 1 1 7 TYR O O 3.766 -3.755 -3.519 . . . 1.0 . . . . . . . . . . . . A . 7 TYR O . . . . . . . . . c30347_6b35 1
. 7 . 1234 . 1 1 7 TYR OH O -2.178 -8.429 -7.698 . . . 1.0 . . . . . . . . . . . . A . 7 TYR OH . . . . . . . . . c30347_6b35 1
. 7 . 1235 . 1 1 8 VAL C C 2.359 -1.167 -1.131 . . . 1.0 . . . . . . . . . . . . A . 8 VAL C . . . . . . . . . c30347_6b35 1
. 7 . 1236 . 1 1 8 VAL CA C 2.706 -1.374 -2.609 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CA . . . . . . . . . c30347_6b35 1
. 7 . 1237 . 1 1 8 VAL CB C 2.317 -0.164 -3.495 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CB . . . . . . . . . c30347_6b35 1
. 7 . 1238 . 1 1 8 VAL CG1 C 2.567 1.110 -2.799 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CG1 . . . . . . . . . c30347_6b35 1
. 7 . 1239 . 1 1 8 VAL CG2 C 3.065 -0.223 -4.835 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CG2 . . . . . . . . . c30347_6b35 1
. 7 . 1240 . 1 1 8 VAL H H 0.963 -2.410 -3.064 . . . 1.0 . . . . . . . . . . . . A . 8 VAL H . . . . . . . . . c30347_6b35 1
. 7 . 1241 . 1 1 8 VAL HA H 3.775 -1.559 -2.698 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HA . . . . . . . . . c30347_6b35 1
. 7 . 1242 . 1 1 8 VAL HB H 1.250 -0.220 -3.701 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HB . . . . . . . . . c30347_6b35 1
. 7 . 1243 . 1 1 8 VAL HG11 H 3.586 1.134 -2.423 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG11 . . . . . . . . . c30347_6b35 1
. 7 . 1244 . 1 1 8 VAL HG12 H 1.864 1.178 -1.975 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG12 . . . . . . . . . c30347_6b35 1
. 7 . 1245 . 1 1 8 VAL HG13 H 2.399 1.938 -3.480 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG13 . . . . . . . . . c30347_6b35 1
. 7 . 1246 . 1 1 8 VAL HG21 H 4.143 -0.170 -4.662 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG21 . . . . . . . . . c30347_6b35 1
. 7 . 1247 . 1 1 8 VAL HG22 H 2.760 0.612 -5.465 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG22 . . . . . . . . . c30347_6b35 1
. 7 . 1248 . 1 1 8 VAL HG23 H 2.831 -1.159 -5.347 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG23 . . . . . . . . . c30347_6b35 1
. 7 . 1249 . 1 1 8 VAL N N 1.964 -2.511 -3.074 . . . 1.0 . . . . . . . . . . . . A . 8 VAL N . . . . . . . . . c30347_6b35 1
. 7 . 1250 . 1 1 8 VAL O O 1.204 -0.872 -0.780 . . . 1.0 . . . . . . . . . . . . A . 8 VAL O . . . . . . . . . c30347_6b35 1
. 7 . 1251 . 1 1 9 ORN C C 3.476 0.697 1.115 . . . 1.0 . . . . . . . . . . . . A . 9 ORN C . . . . . . . . . c30347_6b35 1
. 7 . 1252 . 1 1 9 ORN CA C 3.353 -0.849 1.108 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CA . . . . . . . . . c30347_6b35 1
. 7 . 1253 . 1 1 9 ORN CB C 4.517 -1.508 1.903 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CB . . . . . . . . . c30347_6b35 1
. 7 . 1254 . 1 1 9 ORN CD C 5.502 -1.609 4.278 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CD . . . . . . . . . c30347_6b35 1
. 7 . 1255 . 1 1 9 ORN CG C 4.215 -1.554 3.430 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CG . . . . . . . . . c30347_6b35 1
. 7 . 1256 . 1 1 9 ORN H H 4.264 -1.627 -0.652 . . . 1.0 . . . . . . . . . . . . A . 9 ORN H . . . . . . . . . c30347_6b35 1
. 7 . 1257 . 1 1 9 ORN HA H 2.404 -1.133 1.561 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HA . . . . . . . . . c30347_6b35 1
. 7 . 1258 . 1 1 9 ORN HB2 H 4.667 -2.528 1.545 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HB2 . . . . . . . . . c30347_6b35 1
. 7 . 1259 . 1 1 9 ORN HB3 H 5.431 -0.938 1.720 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HB3 . . . . . . . . . c30347_6b35 1
. 7 . 1260 . 1 1 9 ORN HD2 H 5.238 -1.910 5.295 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HD2 . . . . . . . . . c30347_6b35 1
. 7 . 1261 . 1 1 9 ORN HD3 H 6.182 -2.356 3.859 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HD3 . . . . . . . . . c30347_6b35 1
. 7 . 1262 . 1 1 9 ORN HE1 H 5.508 0.439 4.573 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HE1 . . . . . . . . . c30347_6b35 1
. 7 . 1263 . 1 1 9 ORN HE2 H 6.917 -0.304 5.020 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HE2 . . . . . . . . . c30347_6b35 1
. 7 . 1264 . 1 1 9 ORN HE3 H 6.574 -0.070 3.424 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HE3 . . . . . . . . . c30347_6b35 1
. 7 . 1265 . 1 1 9 ORN HG2 H 3.645 -0.675 3.725 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HG2 . . . . . . . . . c30347_6b35 1
. 7 . 1266 . 1 1 9 ORN HG3 H 3.616 -2.441 3.641 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HG3 . . . . . . . . . c30347_6b35 1
. 7 . 1267 . 1 1 9 ORN N N 3.372 -1.340 -0.279 . . . 1.0 . . . . . . . . . . . . A . 9 ORN N . . . . . . . . . c30347_6b35 1
. 7 . 1268 . 1 1 9 ORN NE N 6.181 -0.288 4.328 . . . 1.0 . . . . . . . . . . . . A . 9 ORN NE . . . . . . . . . c30347_6b35 1
. 7 . 1269 . 1 1 9 ORN O O 4.164 1.260 0.258 . . . 1.0 . . . . . . . . . . . . A . 9 ORN O . . . . . . . . . c30347_6b35 1
. 7 . 1270 . 1 1 10 LEU C C 3.885 2.981 3.733 . . . 1.0 . . . . . . . . . . . . A . 10 LEU C . . . . . . . . . c30347_6b35 1
. 7 . 1271 . 1 1 10 LEU CA C 3.126 2.755 2.422 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CA . . . . . . . . . c30347_6b35 1
. 7 . 1272 . 1 1 10 LEU CB C 1.723 3.382 2.424 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CB . . . . . . . . . c30347_6b35 1
. 7 . 1273 . 1 1 10 LEU CD1 C 2.349 5.669 1.471 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CD1 . . . . . . . . . c30347_6b35 1
. 7 . 1274 . 1 1 10 LEU CD2 C 1.443 3.888 -0.055 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CD2 . . . . . . . . . c30347_6b35 1
. 7 . 1275 . 1 1 10 LEU CG C 1.406 4.464 1.370 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CG . . . . . . . . . c30347_6b35 1
. 7 . 1276 . 1 1 10 LEU H H 2.562 0.808 2.915 . . . 1.0 . . . . . . . . . . . . A . 10 LEU H . . . . . . . . . c30347_6b35 1
. 7 . 1277 . 1 1 10 LEU HA H 3.692 3.167 1.623 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HA . . . . . . . . . c30347_6b35 1
. 7 . 1278 . 1 1 10 LEU HB2 H 1.025 2.574 2.268 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HB2 . . . . . . . . . c30347_6b35 1
. 7 . 1279 . 1 1 10 LEU HB3 H 1.512 3.794 3.408 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HB3 . . . . . . . . . c30347_6b35 1
. 7 . 1280 . 1 1 10 LEU HD11 H 2.283 6.106 2.467 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD11 . . . . . . . . . c30347_6b35 1
. 7 . 1281 . 1 1 10 LEU HD12 H 2.052 6.423 0.741 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD12 . . . . . . . . . c30347_6b35 1
. 7 . 1282 . 1 1 10 LEU HD13 H 3.376 5.365 1.268 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD13 . . . . . . . . . c30347_6b35 1
. 7 . 1283 . 1 1 10 LEU HD21 H 0.801 3.011 -0.113 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD21 . . . . . . . . . c30347_6b35 1
. 7 . 1284 . 1 1 10 LEU HD22 H 2.463 3.609 -0.327 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD22 . . . . . . . . . c30347_6b35 1
. 7 . 1285 . 1 1 10 LEU HD23 H 1.081 4.638 -0.758 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD23 . . . . . . . . . c30347_6b35 1
. 7 . 1286 . 1 1 10 LEU HG H 0.392 4.818 1.555 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HG . . . . . . . . . c30347_6b35 1
. 7 . 1287 . 1 1 10 LEU N N 3.011 1.324 2.198 . . . 1.0 . . . . . . . . . . . . A . 10 LEU N . . . . . . . . . c30347_6b35 1
. 7 . 1288 . 1 1 10 LEU O O 4.557 2.057 4.209 . . . 1.0 . . . . . . . . . . . . A . 10 LEU O . . . . . . . . . c30347_6b35 1
. 8 . 1289 . 1 1 1 . C C 3.544 4.653 7.190 . . . 1.0 . . . . . . . . . . . . A . 1 DPN C . . . . . . . . . c30347_6b35 1
. 8 . 1290 . 1 1 1 . CA C 4.484 4.857 6.000 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CA . . . . . . . . . c30347_6b35 1
. 8 . 1291 . 1 1 1 . CB C 5.880 4.361 6.215 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CB . . . . . . . . . c30347_6b35 1
. 8 . 1292 . 1 1 1 . CD1 C 7.228 6.469 6.596 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CD1 . . . . . . . . . c30347_6b35 1
. 8 . 1293 . 1 1 1 . CD2 C 6.973 4.901 8.431 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CD2 . . . . . . . . . c30347_6b35 1
. 8 . 1294 . 1 1 1 . CE1 C 7.998 7.325 7.425 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CE1 . . . . . . . . . c30347_6b35 1
. 8 . 1295 . 1 1 1 . CE2 C 7.746 5.746 9.269 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CE2 . . . . . . . . . c30347_6b35 1
. 8 . 1296 . 1 1 1 . CG C 6.712 5.256 7.095 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CG . . . . . . . . . c30347_6b35 1
. 8 . 1297 . 1 1 1 . CZ C 8.259 6.961 8.762 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CZ . . . . . . . . . c30347_6b35 1
. 8 . 1298 . 1 1 1 . H1 H 3.530 5.065 4.125 . . . 1.0 . . . . . . . . . . . . A . 1 DPN H1 . . . . . . . . . c30347_6b35 1
. 8 . 1299 . 1 1 1 . HA H 4.596 5.948 5.937 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HA . . . . . . . . . c30347_6b35 1
. 8 . 1300 . 1 1 1 . HB2 H 5.863 3.352 6.624 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HB2 . . . . . . . . . c30347_6b35 1
. 8 . 1301 . 1 1 1 . HB3 H 6.292 4.348 5.207 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HB3 . . . . . . . . . c30347_6b35 1
. 8 . 1302 . 1 1 1 . HD1 H 7.036 6.753 5.572 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HD1 . . . . . . . . . c30347_6b35 1
. 8 . 1303 . 1 1 1 . HD2 H 6.575 3.977 8.827 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HD2 . . . . . . . . . c30347_6b35 1
. 8 . 1304 . 1 1 1 . HE1 H 8.382 8.256 7.033 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HE1 . . . . . . . . . c30347_6b35 1
. 8 . 1305 . 1 1 1 . HE2 H 7.935 5.465 10.293 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HE2 . . . . . . . . . c30347_6b35 1
. 8 . 1306 . 1 1 1 . HZ H 8.838 7.611 9.400 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HZ . . . . . . . . . c30347_6b35 1
. 8 . 1307 . 1 1 1 . N N 3.988 4.400 4.685 . . . 1.0 . . . . . . . . . . . . A . 1 DPN N . . . . . . . . . c30347_6b35 1
. 8 . 1308 . 1 1 1 . O O 3.592 5.429 8.134 . . . 1.0 . . . . . . . . . . . . A . 1 DPN O . . . . . . . . . c30347_6b35 1
. 8 . 1309 . 1 1 2 BE2 C C 1.158 1.088 6.557 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C . . . . . . . . . c30347_6b35 1
. 8 . 1310 . 1 1 2 BE2 C1 C 0.867 1.971 7.774 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C1 . . . . . . . . . c30347_6b35 1
. 8 . 1311 . 1 1 2 BE2 C2 C 1.608 3.173 8.018 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C2 . . . . . . . . . c30347_6b35 1
. 8 . 1312 . 1 1 2 BE2 C3 C 1.273 3.959 9.155 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C3 . . . . . . . . . c30347_6b35 1
. 8 . 1313 . 1 1 2 BE2 C4 C 0.252 3.572 10.027 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C4 . . . . . . . . . c30347_6b35 1
. 8 . 1314 . 1 1 2 BE2 C5 C -0.466 2.404 9.795 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C5 . . . . . . . . . c30347_6b35 1
. 8 . 1315 . 1 1 2 BE2 C6 C -0.171 1.609 8.686 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 C6 . . . . . . . . . c30347_6b35 1
. 8 . 1316 . 1 1 2 BE2 H3 H 1.790 4.877 9.380 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H3 . . . . . . . . . c30347_6b35 1
. 8 . 1317 . 1 1 2 BE2 H4 H 0.019 4.189 10.892 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H4 . . . . . . . . . c30347_6b35 1
. 8 . 1318 . 1 1 2 BE2 H5 H -1.264 2.116 10.475 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H5 . . . . . . . . . c30347_6b35 1
. 8 . 1319 . 1 1 2 BE2 H6 H -0.762 0.713 8.539 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 H6 . . . . . . . . . c30347_6b35 1
. 8 . 1320 . 1 1 2 BE2 HN21 H 2.756 2.989 6.284 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 HN21 . . . . . . . . . c30347_6b35 1
. 8 . 1321 . 1 1 2 BE2 N2 N 2.659 3.579 7.104 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 N2 . . . . . . . . . c30347_6b35 1
. 8 . 1322 . 1 1 2 BE2 O1 O 1.996 1.371 5.715 . . . 1.0 . . . . . . . . . . . . A . 2 BE2 O1 . . . . . . . . . c30347_6b35 1
. 8 . 1323 . 1 1 3 PHE C C -0.353 -0.499 4.230 . . . 1.0 . . . . . . . . . . . . A . 3 PHE C . . . . . . . . . c30347_6b35 1
. 8 . 1324 . 1 1 3 PHE CA C 0.511 -1.015 5.365 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CA . . . . . . . . . c30347_6b35 1
. 8 . 1325 . 1 1 3 PHE CB C 0.018 -2.402 5.798 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CB . . . . . . . . . c30347_6b35 1
. 8 . 1326 . 1 1 3 PHE CD1 C 0.645 -2.871 8.206 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CD1 . . . . . . . . . c30347_6b35 1
. 8 . 1327 . 1 1 3 PHE CD2 C 1.964 -3.886 6.439 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CD2 . . . . . . . . . c30347_6b35 1
. 8 . 1328 . 1 1 3 PHE CE1 C 1.468 -3.491 9.184 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CE1 . . . . . . . . . c30347_6b35 1
. 8 . 1329 . 1 1 3 PHE CE2 C 2.784 -4.520 7.406 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CE2 . . . . . . . . . c30347_6b35 1
. 8 . 1330 . 1 1 3 PHE CG C 0.892 -3.061 6.833 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CG . . . . . . . . . c30347_6b35 1
. 8 . 1331 . 1 1 3 PHE CZ C 2.537 -4.315 8.780 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CZ . . . . . . . . . c30347_6b35 1
. 8 . 1332 . 1 1 3 PHE H H -0.294 -0.215 7.172 . . . 1.0 . . . . . . . . . . . . A . 3 PHE H . . . . . . . . . c30347_6b35 1
. 8 . 1333 . 1 1 3 PHE HA H 1.550 -1.075 5.042 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HA . . . . . . . . . c30347_6b35 1
. 8 . 1334 . 1 1 3 PHE HB2 H -0.992 -2.306 6.196 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HB2 . . . . . . . . . c30347_6b35 1
. 8 . 1335 . 1 1 3 PHE HB3 H -0.023 -3.047 4.918 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HB3 . . . . . . . . . c30347_6b35 1
. 8 . 1336 . 1 1 3 PHE HD1 H -0.178 -2.248 8.524 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HD1 . . . . . . . . . c30347_6b35 1
. 8 . 1337 . 1 1 3 PHE HD2 H 2.158 -4.048 5.389 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HD2 . . . . . . . . . c30347_6b35 1
. 8 . 1338 . 1 1 3 PHE HE1 H 1.274 -3.332 10.235 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HE1 . . . . . . . . . c30347_6b35 1
. 8 . 1339 . 1 1 3 PHE HE2 H 3.599 -5.157 7.093 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HE2 . . . . . . . . . c30347_6b35 1
. 8 . 1340 . 1 1 3 PHE HZ H 3.165 -4.790 9.520 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HZ . . . . . . . . . c30347_6b35 1
. 8 . 1341 . 1 1 3 PHE N N 0.388 -0.053 6.458 . . . 1.0 . . . . . . . . . . . . A . 3 PHE N . . . . . . . . . c30347_6b35 1
. 8 . 1342 . 1 1 3 PHE O O -1.435 0.014 4.472 . . . 1.0 . . . . . . . . . . . . A . 3 PHE O . . . . . . . . . c30347_6b35 1
. 8 . 1343 . 1 1 4 . C C -1.462 -1.131 1.199 . . . 1.0 . . . . . . . . . . . . A . 4 DPN C . . . . . . . . . c30347_6b35 1
. 8 . 1344 . 1 1 4 . CA C -0.433 -0.138 1.761 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CA . . . . . . . . . c30347_6b35 1
. 8 . 1345 . 1 1 4 . CB C -0.887 1.346 1.845 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CB . . . . . . . . . c30347_6b35 1
. 8 . 1346 . 1 1 4 . CD1 C -3.320 1.663 2.477 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CD1 . . . . . . . . . c30347_6b35 1
. 8 . 1347 . 1 1 4 . CD2 C -2.701 1.778 0.134 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CD2 . . . . . . . . . c30347_6b35 1
. 8 . 1348 . 1 1 4 . CE1 C -4.673 1.906 2.141 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CE1 . . . . . . . . . c30347_6b35 1
. 8 . 1349 . 1 1 4 . CE2 C -4.055 2.032 -0.213 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CE2 . . . . . . . . . c30347_6b35 1
. 8 . 1350 . 1 1 4 . CG C -2.329 1.592 1.478 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CG . . . . . . . . . c30347_6b35 1
. 8 . 1351 . 1 1 4 . CZ C -5.039 2.091 0.794 . . . 1.0 . . . . . . . . . . . . A . 4 DPN CZ . . . . . . . . . c30347_6b35 1
. 8 . 1352 . 1 1 4 . HA H 0.377 -0.135 1.038 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HA . . . . . . . . . c30347_6b35 1
. 8 . 1353 . 1 1 4 . HB2 H -0.711 1.724 2.850 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HB2 . . . . . . . . . c30347_6b35 1
. 8 . 1354 . 1 1 4 . HB3 H -0.266 1.923 1.162 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HB3 . . . . . . . . . c30347_6b35 1
. 8 . 1355 . 1 1 4 . HD1 H -3.048 1.533 3.513 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HD1 . . . . . . . . . c30347_6b35 1
. 8 . 1356 . 1 1 4 . HD2 H -1.953 1.734 -0.641 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HD2 . . . . . . . . . c30347_6b35 1
. 8 . 1357 . 1 1 4 . HE1 H -5.423 1.948 2.919 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HE1 . . . . . . . . . c30347_6b35 1
. 8 . 1358 . 1 1 4 . HE2 H -4.330 2.183 -1.246 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HE2 . . . . . . . . . c30347_6b35 1
. 8 . 1359 . 1 1 4 . HZ H -6.071 2.275 0.536 . . . 1.0 . . . . . . . . . . . . A . 4 DPN HZ . . . . . . . . . c30347_6b35 1
. 8 . 1360 . 1 1 4 . N N 0.168 -0.641 3.012 . . . 1.0 . . . . . . . . . . . . A . 4 DPN N . . . . . . . . . c30347_6b35 1
. 8 . 1361 . 1 1 4 . O O -2.562 -1.314 1.698 . . . 1.0 . . . . . . . . . . . . A . 4 DPN O . . . . . . . . . c30347_6b35 1
. 8 . 1362 . 1 1 5 ASN C C -0.929 -4.048 -0.625 . . . 1.0 . . . . . . . . . . . . A . 5 ASN C . . . . . . . . . c30347_6b35 1
. 8 . 1363 . 1 1 5 ASN CA C -1.830 -2.823 -0.539 . . . 1.0 . . . . . . . . . . . . A . 5 ASN CA . . . . . . . . . c30347_6b35 1
. 8 . 1364 . 1 1 5 ASN CB C -2.262 -2.358 -1.943 . . . 1.0 . . . . . . . . . . . . A . 5 ASN CB . . . . . . . . . c30347_6b35 1
. 8 . 1365 . 1 1 5 ASN CG C -3.578 -1.618 -1.925 . . . 1.0 . . . . . . . . . . . . A . 5 ASN CG . . . . . . . . . c30347_6b35 1
. 8 . 1366 . 1 1 5 ASN H H -0.089 -1.626 -0.195 . . . 1.0 . . . . . . . . . . . . A . 5 ASN H . . . . . . . . . c30347_6b35 1
. 8 . 1367 . 1 1 5 ASN HA H -2.714 -3.064 0.041 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HA . . . . . . . . . c30347_6b35 1
. 8 . 1368 . 1 1 5 ASN HB2 H -1.498 -1.729 -2.366 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HB2 . . . . . . . . . c30347_6b35 1
. 8 . 1369 . 1 1 5 ASN HB3 H -2.385 -3.222 -2.590 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HB3 . . . . . . . . . c30347_6b35 1
. 8 . 1370 . 1 1 5 ASN HD21 H -4.461 0.108 -2.389 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HD21 . . . . . . . . . c30347_6b35 1
. 8 . 1371 . 1 1 5 ASN HD22 H -2.756 0.029 -2.743 . . . 1.0 . . . . . . . . . . . . A . 5 ASN HD22 . . . . . . . . . c30347_6b35 1
. 8 . 1372 . 1 1 5 ASN N N -1.034 -1.803 0.144 . . . 1.0 . . . . . . . . . . . . A . 5 ASN N . . . . . . . . . c30347_6b35 1
. 8 . 1373 . 1 1 5 ASN ND2 N -3.591 -0.399 -2.394 . . . 1.0 . . . . . . . . . . . . A . 5 ASN ND2 . . . . . . . . . c30347_6b35 1
. 8 . 1374 . 1 1 5 ASN O O 0.198 -4.019 -0.150 . . . 1.0 . . . . . . . . . . . . A . 5 ASN O . . . . . . . . . c30347_6b35 1
. 8 . 1375 . 1 1 5 ASN OD1 O -4.574 -2.162 -1.498 . . . 1.0 . . . . . . . . . . . . A . 5 ASN OD1 . . . . . . . . . c30347_6b35 1
. 8 . 1376 . 1 1 6 LYS C C 0.605 -6.131 -2.347 . . . 1.0 . . . . . . . . . . . . A . 6 LYS C . . . . . . . . . c30347_6b35 1
. 8 . 1377 . 1 1 6 LYS CA C -0.609 -6.336 -1.429 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CA . . . . . . . . . c30347_6b35 1
. 8 . 1378 . 1 1 6 LYS CB C -1.481 -7.456 -2.011 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CB . . . . . . . . . c30347_6b35 1
. 8 . 1379 . 1 1 6 LYS CD C -3.379 -9.077 -1.677 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CD . . . . . . . . . c30347_6b35 1
. 8 . 1380 . 1 1 6 LYS CE C -4.541 -9.486 -0.772 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CE . . . . . . . . . c30347_6b35 1
. 8 . 1381 . 1 1 6 LYS CG C -2.632 -7.876 -1.099 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CG . . . . . . . . . c30347_6b35 1
. 8 . 1382 . 1 1 6 LYS H H -2.347 -5.095 -1.625 . . . 1.0 . . . . . . . . . . . . A . 6 LYS H . . . . . . . . . c30347_6b35 1
. 8 . 1383 . 1 1 6 LYS HA H -0.235 -6.657 -0.455 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HA . . . . . . . . . c30347_6b35 1
. 8 . 1384 . 1 1 6 LYS HB2 H -1.893 -7.120 -2.962 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HB2 . . . . . . . . . c30347_6b35 1
. 8 . 1385 . 1 1 6 LYS HB3 H -0.850 -8.326 -2.196 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HB3 . . . . . . . . . c30347_6b35 1
. 8 . 1386 . 1 1 6 LYS HD2 H -3.762 -8.816 -2.665 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HD2 . . . . . . . . . c30347_6b35 1
. 8 . 1387 . 1 1 6 LYS HD3 H -2.686 -9.914 -1.774 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HD3 . . . . . . . . . c30347_6b35 1
. 8 . 1388 . 1 1 6 LYS HE2 H -4.154 -9.700 0.226 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HE2 . . . . . . . . . c30347_6b35 1
. 8 . 1389 . 1 1 6 LYS HE3 H -5.250 -8.657 -0.701 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HE3 . . . . . . . . . c30347_6b35 1
. 8 . 1390 . 1 1 6 LYS HG2 H -2.237 -8.137 -0.116 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HG2 . . . . . . . . . c30347_6b35 1
. 8 . 1391 . 1 1 6 LYS HG3 H -3.327 -7.044 -0.994 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HG3 . . . . . . . . . c30347_6b35 1
. 8 . 1392 . 1 1 6 LYS HZ1 H -6.014 -10.951 -0.676 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ1 . . . . . . . . . c30347_6b35 1
. 8 . 1393 . 1 1 6 LYS HZ2 H -4.605 -11.482 -1.350 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ2 . . . . . . . . . c30347_6b35 1
. 8 . 1394 . 1 1 6 LYS HZ3 H -5.623 -10.517 -2.219 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ3 . . . . . . . . . c30347_6b35 1
. 8 . 1395 . 1 1 6 LYS N N -1.409 -5.116 -1.251 . . . 1.0 . . . . . . . . . . . . A . 6 LYS N . . . . . . . . . c30347_6b35 1
. 8 . 1396 . 1 1 6 LYS NZ N -5.253 -10.707 -1.297 . . . 1.0 . . . . . . . . . . . . A . 6 LYS NZ . . . . . . . . . c30347_6b35 1
. 8 . 1397 . 1 1 6 LYS O O 1.395 -7.044 -2.537 . . . 1.0 . . . . . . . . . . . . A . 6 LYS O . . . . . . . . . c30347_6b35 1
. 8 . 1398 . 1 1 7 TYR C C 2.614 -3.383 -3.454 . . . 1.0 . . . . . . . . . . . . A . 7 TYR C . . . . . . . . . c30347_6b35 1
. 8 . 1399 . 1 1 7 TYR CA C 1.822 -4.634 -3.853 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CA . . . . . . . . . c30347_6b35 1
. 8 . 1400 . 1 1 7 TYR CB C 1.229 -4.467 -5.258 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CB . . . . . . . . . c30347_6b35 1
. 8 . 1401 . 1 1 7 TYR CD1 C 0.456 -6.824 -5.830 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CD1 . . . . . . . . . c30347_6b35 1
. 8 . 1402 . 1 1 7 TYR CD2 C -1.224 -5.102 -5.530 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CD2 . . . . . . . . . c30347_6b35 1
. 8 . 1403 . 1 1 7 TYR CE1 C -0.568 -7.779 -6.080 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CE1 . . . . . . . . . c30347_6b35 1
. 8 . 1404 . 1 1 7 TYR CE2 C -2.247 -6.057 -5.777 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CE2 . . . . . . . . . c30347_6b35 1
. 8 . 1405 . 1 1 7 TYR CG C 0.139 -5.479 -5.549 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CG . . . . . . . . . c30347_6b35 1
. 8 . 1406 . 1 1 7 TYR CZ C -1.907 -7.384 -6.043 . . . 1.0 . . . . . . . . . . . . A . 7 TYR CZ . . . . . . . . . c30347_6b35 1
. 8 . 1407 . 1 1 7 TYR H H 0.076 -4.223 -2.702 . . . 1.0 . . . . . . . . . . . . A . 7 TYR H . . . . . . . . . c30347_6b35 1
. 8 . 1408 . 1 1 7 TYR HA H 2.510 -5.480 -3.871 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HA . . . . . . . . . c30347_6b35 1
. 8 . 1409 . 1 1 7 TYR HB2 H 0.804 -3.469 -5.349 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HB2 . . . . . . . . . c30347_6b35 1
. 8 . 1410 . 1 1 7 TYR HB3 H 2.025 -4.572 -5.995 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HB3 . . . . . . . . . c30347_6b35 1
. 8 . 1411 . 1 1 7 TYR HD1 H 1.491 -7.137 -5.851 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HD1 . . . . . . . . . c30347_6b35 1
. 8 . 1412 . 1 1 7 TYR HD2 H -1.493 -4.076 -5.326 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HD2 . . . . . . . . . c30347_6b35 1
. 8 . 1413 . 1 1 7 TYR HE1 H -0.308 -8.805 -6.295 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HE1 . . . . . . . . . c30347_6b35 1
. 8 . 1414 . 1 1 7 TYR HE2 H -3.286 -5.758 -5.759 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HE2 . . . . . . . . . c30347_6b35 1
. 8 . 1415 . 1 1 7 TYR HH H -2.556 -9.156 -6.550 . . . 1.0 . . . . . . . . . . . . A . 7 TYR HH . . . . . . . . . c30347_6b35 1
. 8 . 1416 . 1 1 7 TYR N N 0.739 -4.938 -2.914 . . . 1.0 . . . . . . . . . . . . A . 7 TYR N . . . . . . . . . c30347_6b35 1
. 8 . 1417 . 1 1 7 TYR O O 3.840 -3.417 -3.372 . . . 1.0 . . . . . . . . . . . . A . 7 TYR O . . . . . . . . . c30347_6b35 1
. 8 . 1418 . 1 1 7 TYR OH O -2.898 -8.304 -6.272 . . . 1.0 . . . . . . . . . . . . A . 7 TYR OH . . . . . . . . . c30347_6b35 1
. 8 . 1419 . 1 1 8 VAL C C 2.598 -0.933 -1.278 . . . 1.0 . . . . . . . . . . . . A . 8 VAL C . . . . . . . . . c30347_6b35 1
. 8 . 1420 . 1 1 8 VAL CA C 2.579 -1.029 -2.805 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CA . . . . . . . . . c30347_6b35 1
. 8 . 1421 . 1 1 8 VAL CB C 1.923 0.192 -3.488 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CB . . . . . . . . . c30347_6b35 1
. 8 . 1422 . 1 1 8 VAL CG1 C 0.722 0.589 -2.754 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CG1 . . . . . . . . . c30347_6b35 1
. 8 . 1423 . 1 1 8 VAL CG2 C 2.913 1.368 -3.592 . . . 1.0 . . . . . . . . . . . . A . 8 VAL CG2 . . . . . . . . . c30347_6b35 1
. 8 . 1424 . 1 1 8 VAL H H 0.921 -2.288 -3.263 . . . 1.0 . . . . . . . . . . . . A . 8 VAL H . . . . . . . . . c30347_6b35 1
. 8 . 1425 . 1 1 8 VAL HA H 3.569 -1.042 -3.140 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HA . . . . . . . . . c30347_6b35 1
. 8 . 1426 . 1 1 8 VAL HB H 1.633 -0.099 -4.497 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HB . . . . . . . . . c30347_6b35 1
. 8 . 1427 . 1 1 8 VAL HG11 H 0.101 -0.279 -2.614 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG11 . . . . . . . . . c30347_6b35 1
. 8 . 1428 . 1 1 8 VAL HG12 H 0.188 1.348 -3.315 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG12 . . . . . . . . . c30347_6b35 1
. 8 . 1429 . 1 1 8 VAL HG13 H 1.021 0.981 -1.788 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG13 . . . . . . . . . c30347_6b35 1
. 8 . 1430 . 1 1 8 VAL HG21 H 2.452 2.183 -4.154 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG21 . . . . . . . . . c30347_6b35 1
. 8 . 1431 . 1 1 8 VAL HG22 H 3.814 1.048 -4.119 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG22 . . . . . . . . . c30347_6b35 1
. 8 . 1432 . 1 1 8 VAL HG23 H 3.183 1.730 -2.599 . . . 1.0 . . . . . . . . . . . . A . 8 VAL HG23 . . . . . . . . . c30347_6b35 1
. 8 . 1433 . 1 1 8 VAL N N 1.920 -2.282 -3.195 . . . 1.0 . . . . . . . . . . . . A . 8 VAL N . . . . . . . . . c30347_6b35 1
. 8 . 1434 . 1 1 8 VAL O O 1.706 -1.465 -0.611 . . . 1.0 . . . . . . . . . . . . A . 8 VAL O . . . . . . . . . c30347_6b35 1
. 8 . 1435 . 1 1 9 ORN C C 4.138 1.283 1.099 . . . 1.0 . . . . . . . . . . . . A . 9 ORN C . . . . . . . . . c30347_6b35 1
. 8 . 1436 . 1 1 9 ORN CA C 3.882 -0.189 0.713 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CA . . . . . . . . . c30347_6b35 1
. 8 . 1437 . 1 1 9 ORN CB C 5.104 -1.090 1.074 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CB . . . . . . . . . c30347_6b35 1
. 8 . 1438 . 1 1 9 ORN CD C 5.036 -3.309 -0.273 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CD . . . . . . . . . c30347_6b35 1
. 8 . 1439 . 1 1 9 ORN CG C 4.756 -2.613 1.083 . . . 1.0 . . . . . . . . . . . . A . 9 ORN CG . . . . . . . . . c30347_6b35 1
. 8 . 1440 . 1 1 9 ORN H H 4.254 0.228 -1.346 . . . 1.0 . . . . . . . . . . . . A . 9 ORN H . . . . . . . . . c30347_6b35 1
. 8 . 1441 . 1 1 9 ORN HA H 3.006 -0.541 1.260 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HA . . . . . . . . . c30347_6b35 1
. 8 . 1442 . 1 1 9 ORN HB2 H 5.917 -0.894 0.370 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HB2 . . . . . . . . . c30347_6b35 1
. 8 . 1443 . 1 1 9 ORN HB3 H 5.456 -0.817 2.070 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HB3 . . . . . . . . . c30347_6b35 1
. 8 . 1444 . 1 1 9 ORN HD2 H 4.537 -4.281 -0.279 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HD2 . . . . . . . . . c30347_6b35 1
. 8 . 1445 . 1 1 9 ORN HD3 H 4.620 -2.705 -1.081 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HD3 . . . . . . . . . c30347_6b35 1
. 8 . 1446 . 1 1 9 ORN HE1 H 6.963 -2.618 -0.482 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HE1 . . . . . . . . . c30347_6b35 1
. 8 . 1447 . 1 1 9 ORN HE2 H 6.868 -4.111 0.211 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HE2 . . . . . . . . . c30347_6b35 1
. 8 . 1448 . 1 1 9 ORN HE3 H 6.626 -3.938 -1.413 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HE3 . . . . . . . . . c30347_6b35 1
. 8 . 1449 . 1 1 9 ORN HG2 H 5.350 -3.105 1.857 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HG2 . . . . . . . . . c30347_6b35 1
. 8 . 1450 . 1 1 9 ORN HG3 H 3.701 -2.740 1.334 . . . 1.0 . . . . . . . . . . . . A . 9 ORN HG3 . . . . . . . . . c30347_6b35 1
. 8 . 1451 . 1 1 9 ORN N N 3.618 -0.269 -0.738 . . . 1.0 . . . . . . . . . . . . A . 9 ORN N . . . . . . . . . c30347_6b35 1
. 8 . 1452 . 1 1 9 ORN NE N 6.487 -3.508 -0.506 . . . 1.0 . . . . . . . . . . . . A . 9 ORN NE . . . . . . . . . c30347_6b35 1
. 8 . 1453 . 1 1 9 ORN O O 4.665 2.048 0.279 . . . 1.0 . . . . . . . . . . . . A . 9 ORN O . . . . . . . . . c30347_6b35 1
. 8 . 1454 . 1 1 10 LEU C C 4.153 3.196 4.139 . . . 1.0 . . . . . . . . . . . . A . 10 LEU C . . . . . . . . . c30347_6b35 1
. 8 . 1455 . 1 1 10 LEU CA C 3.622 3.074 2.716 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CA . . . . . . . . . c30347_6b35 1
. 8 . 1456 . 1 1 10 LEU CB C 2.181 3.587 2.623 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CB . . . . . . . . . c30347_6b35 1
. 8 . 1457 . 1 1 10 LEU CD1 C 2.620 6.021 1.999 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CD1 . . . . . . . . . c30347_6b35 1
. 8 . 1458 . 1 1 10 LEU CD2 C 2.121 4.351 0.197 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CD2 . . . . . . . . . c30347_6b35 1
. 8 . 1459 . 1 1 10 LEU CG C 1.850 4.741 1.653 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CG . . . . . . . . . c30347_6b35 1
. 8 . 1460 . 1 1 10 LEU H H 3.392 1.009 2.967 . . . 1.0 . . . . . . . . . . . . A . 10 LEU H . . . . . . . . . c30347_6b35 1
. 8 . 1461 . 1 1 10 LEU HA H 4.239 3.650 2.065 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HA . . . . . . . . . c30347_6b35 1
. 8 . 1462 . 1 1 10 LEU HB2 H 1.586 2.750 2.335 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HB2 . . . . . . . . . c30347_6b35 1
. 8 . 1463 . 1 1 10 LEU HB3 H 1.843 3.877 3.616 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HB3 . . . . . . . . . c30347_6b35 1
. 8 . 1464 . 1 1 10 LEU HD11 H 2.317 6.820 1.318 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD11 . . . . . . . . . c30347_6b35 1
. 8 . 1465 . 1 1 10 LEU HD12 H 3.693 5.858 1.897 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD12 . . . . . . . . . c30347_6b35 1
. 8 . 1466 . 1 1 10 LEU HD13 H 2.386 6.328 3.019 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD13 . . . . . . . . . c30347_6b35 1
. 8 . 1467 . 1 1 10 LEU HD21 H 1.602 3.422 -0.037 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD21 . . . . . . . . . c30347_6b35 1
. 8 . 1468 . 1 1 10 LEU HD22 H 3.191 4.221 0.034 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD22 . . . . . . . . . c30347_6b35 1
. 8 . 1469 . 1 1 10 LEU HD23 H 1.753 5.139 -0.463 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HD23 . . . . . . . . . c30347_6b35 1
. 8 . 1470 . 1 1 10 LEU HG H 0.786 4.955 1.747 . . . 1.0 . . . . . . . . . . . . A . 10 LEU HG . . . . . . . . . c30347_6b35 1
. 8 . 1471 . 1 1 10 LEU N N 3.693 1.678 2.295 . . . 1.0 . . . . . . . . . . . . A . 10 LEU N . . . . . . . . . c30347_6b35 1
. 8 . 1472 . 1 1 10 LEU O O 4.668 2.224 4.686 . . . 1.0 . . . . . . . . . . . . A . 10 LEU O . . . . . . . . . c30347_6b35 1
stop_
save_
###########################
# Constraint Statistics #
###########################
save_constraint_statistics
_Constraint_stat_list.Sf_framecode constraint_statistics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID c30347_6b35
_Constraint_stat_list.ID 1
loop_
_Constraint_file.ID
_Constraint_file.Constraint_filename
_Constraint_file.Software_ID
_Constraint_file.Software_label
_Constraint_file.Software_name
_Constraint_file.Block_ID
_Constraint_file.Constraint_type
_Constraint_file.Constraint_subtype
_Constraint_file.Constraint_subsubtype
_Constraint_file.Constraint_number
_Constraint_file.Entry_ID
_Constraint_file.Constraint_stat_list_ID
1 6b35.mr . . 'MR format' 1 comment 'Not applicable' 'Not applicable' 0 c30347_6b35 1
1 6b35.mr . . XPLOR/CNS 2 distance NOE simple 60 c30347_6b35 1
1 6b35.mr . . XPLOR/CNS 3 'dihedral angle' 'Not applicable' 'Not applicable' 7 c30347_6b35 1
1 6b35.mr . . XPLOR/CNS 4 distance 'hydrogen bond' simple 2 c30347_6b35 1
1 6b35.mr . . 'MR format' 5 'nomenclature mapping' 'Not applicable' 'Not applicable' 0 c30347_6b35 1
stop_
save_
save_CNS/XPLOR_distance_constraints_2
_Gen_dist_constraint_list.Sf_category general_distance_constraints
_Gen_dist_constraint_list.Sf_framecode CNS/XPLOR_distance_constraints_2
_Gen_dist_constraint_list.Entry_ID c30347_6b35
_Gen_dist_constraint_list.ID 1
_Gen_dist_constraint_list.Constraint_type NOE
_Gen_dist_constraint_list.Details 'Generated by Wattos'
_Gen_dist_constraint_list.Constraint_file_ID 1
_Gen_dist_constraint_list.Block_ID 2
loop_
_Gen_dist_constraint_software.Software_ID
_Gen_dist_constraint_software.Software_label
_Gen_dist_constraint_software.Method_ID
_Gen_dist_constraint_software.Method_label
_Gen_dist_constraint_software.Entry_ID
_Gen_dist_constraint_software.Gen_dist_constraint_list_ID
. . . . c30347_6b35 1
stop_
loop_
_Gen_dist_constraint.ID
_Gen_dist_constraint.Member_ID
_Gen_dist_constraint.Member_logic_code
_Gen_dist_constraint.Assembly_atom_ID_1
_Gen_dist_constraint.Entity_assembly_ID_1
_Gen_dist_constraint.Entity_ID_1
_Gen_dist_constraint.Comp_index_ID_1
_Gen_dist_constraint.Seq_ID_1
_Gen_dist_constraint.Comp_ID_1
_Gen_dist_constraint.Atom_ID_1
_Gen_dist_constraint.Atom_type_1
_Gen_dist_constraint.Atom_isotope_number_1
_Gen_dist_constraint.Resonance_ID_1
_Gen_dist_constraint.Assembly_atom_ID_2
_Gen_dist_constraint.Entity_assembly_ID_2
_Gen_dist_constraint.Entity_ID_2
_Gen_dist_constraint.Comp_index_ID_2
_Gen_dist_constraint.Seq_ID_2
_Gen_dist_constraint.Comp_ID_2
_Gen_dist_constraint.Atom_ID_2
_Gen_dist_constraint.Atom_type_2
_Gen_dist_constraint.Atom_isotope_number_2
_Gen_dist_constraint.Resonance_ID_2
_Gen_dist_constraint.Intensity_val
_Gen_dist_constraint.Intensity_lower_val_err
_Gen_dist_constraint.Intensity_upper_val_err
_Gen_dist_constraint.Distance_val
_Gen_dist_constraint.Distance_lower_bound_val
_Gen_dist_constraint.Distance_upper_bound_val
_Gen_dist_constraint.Contribution_fractional_val
_Gen_dist_constraint.Spectral_peak_ID
_Gen_dist_constraint.Spectral_peak_list_ID
_Gen_dist_constraint.PDB_record_ID_1
_Gen_dist_constraint.PDB_model_num_1
_Gen_dist_constraint.PDB_strand_ID_1
_Gen_dist_constraint.PDB_ins_code_1
_Gen_dist_constraint.PDB_residue_no_1
_Gen_dist_constraint.PDB_residue_name_1
_Gen_dist_constraint.PDB_atom_name_1
_Gen_dist_constraint.PDB_record_ID_2
_Gen_dist_constraint.PDB_model_num_2
_Gen_dist_constraint.PDB_strand_ID_2
_Gen_dist_constraint.PDB_ins_code_2
_Gen_dist_constraint.PDB_residue_no_2
_Gen_dist_constraint.PDB_residue_name_2
_Gen_dist_constraint.PDB_atom_name_2
_Gen_dist_constraint.Auth_entity_assembly_ID_1
_Gen_dist_constraint.Auth_asym_ID_1
_Gen_dist_constraint.Auth_chain_ID_1
_Gen_dist_constraint.Auth_seq_ID_1
_Gen_dist_constraint.Auth_comp_ID_1
_Gen_dist_constraint.Auth_atom_ID_1
_Gen_dist_constraint.Auth_alt_ID_1
_Gen_dist_constraint.Auth_atom_name_1
_Gen_dist_constraint.Auth_entity_assembly_ID_2
_Gen_dist_constraint.Auth_asym_ID_2
_Gen_dist_constraint.Auth_chain_ID_2
_Gen_dist_constraint.Auth_seq_ID_2
_Gen_dist_constraint.Auth_comp_ID_2
_Gen_dist_constraint.Auth_atom_ID_2
_Gen_dist_constraint.Auth_alt_ID_2
_Gen_dist_constraint.Auth_atom_name_2
_Gen_dist_constraint.Entry_ID
_Gen_dist_constraint.Gen_dist_constraint_list_ID
1 1 . . 1 1 8 8 VAL HA H . . . 1 1 8 8 VAL H H . . . . . 2.9 2.3 3.5 . . . . . A . 8 VAL HA . . A . 8 VAL H . . . 8 . HA . . . . . 8 . HN . . c30347_6b35 1
2 1 . . 1 1 7 7 TYR HB3 H . . . 1 1 7 7 TYR HA H . . . . . 2.4 1.9 2.9 . . . . . A . 7 TYR HB3 . . A . 7 TYR HA . . . 7 . HB1 . . . . . 7 . HA . . c30347_6b35 1
3 1 . . 1 1 7 7 TYR HA H . . . 1 1 7 7 TYR HB2 H . . . . . 2.9 2.3 3.5 . . . . . A . 7 TYR HA . . A . 7 TYR HB2 . . . 7 . HA . . . . . 7 . HB2 . . c30347_6b35 1
4 1 . . 1 1 8 8 VAL H H . . . 1 1 7 7 TYR HA H . . . . . 3.1 2.5 3.7 . . . . . A . 8 VAL H . . A . 7 TYR HA . . . 8 . HN . . . . . 7 . HA . . c30347_6b35 1
5 1 . . 1 1 7 7 TYR H H . . . 1 1 6 6 LYS HA H . . . . . 3.0 2.4 3.6 . . . . . A . 7 TYR H . . A . 6 LYS HA . . . 7 . HN . . . . . 6 . HA . . c30347_6b35 1
6 1 . . 1 1 6 6 LYS HA H . . . 1 1 6 6 LYS H H . . . . . 2.7 2.2 3.2 . . . . . A . 6 LYS HA . . A . 6 LYS H . . . 6 . HA . . . . . 6 . HN . . c30347_6b35 1
7 1 . . 1 1 6 6 LYS H H . . . 1 1 5 5 ASN HA H . . . . . 2.4 1.9 2.9 . . . . . A . 6 LYS H . . A . 5 ASN HA . . . 6 . HN . . . . . 5 . HA . . c30347_6b35 1
8 1 . . 1 1 5 5 ASN HA H . . . 1 1 5 5 ASN H H . . . . . 2.9 2.3 3.5 . . . . . A . 5 ASN HA . . A . 5 ASN H . . . 5 . HA . . . . . 5 . HN . . c30347_6b35 1
9 1 . . 1 1 8 8 VAL H H . . . 1 1 7 7 TYR HB3 H . . . . . 3.6 2.9 4.3 . . . . . A . 8 VAL H . . A . 7 TYR HB3 . . . 8 . HN . . . . . 7 . HB1 . . c30347_6b35 1
10 1 . . 1 1 8 8 VAL H H . . . 1 1 7 7 TYR HB2 H . . . . . 3.0 2.4 3.6 . . . . . A . 8 VAL H . . A . 7 TYR HB2 . . . 8 . HN . . . . . 7 . HB2 . . c30347_6b35 1
11 1 OR . 1 1 8 8 VAL H H . . . 1 1 8 8 VAL MG2 H . . . . . 2.8 2.2 3.4 . . . . . A . 8 VAL H . . A . 8 VAL MG2 . . . 8 . HN . . . . . 8 . HG2# . . c30347_6b35 1
11 2 OR . 1 1 8 8 VAL H H . . . 1 1 8 8 VAL MG1 H . . . . . 2.8 2.2 3.4 . . . . . A . 8 VAL H . . A . 8 VAL MG1 . . . 8 . HN . . . . . 8 . HG1# . . c30347_6b35 1
12 1 . . 1 1 8 8 VAL H H . . . 1 1 8 8 VAL HB H . . . . . 2.9 2.3 3.5 . . . . . A . 8 VAL H . . A . 8 VAL HB . . . 8 . HN . . . . . 8 . HB . . c30347_6b35 1
13 1 . . 1 1 5 5 ASN H H . . . 1 1 5 5 ASN HB3 H . . . . . 3.7 3.0 4.4 . . . . . A . 5 ASN H . . A . 5 ASN HB3 . . . 5 . HN . . . . . 5 . HB1 . . c30347_6b35 1
14 1 . . 1 1 5 5 ASN H H . . . 1 1 5 5 ASN HB2 H . . . . . 3.3 2.6 4.0 . . . . . A . 5 ASN H . . A . 5 ASN HB2 . . . 5 . HN . . . . . 5 . HB2 . . c30347_6b35 1
15 1 OR . 1 1 10 10 LEU HB2 H . . . 1 1 10 10 LEU H H . . . . . 2.6 2.1 3.1 . . . . . A . 10 LEU HB2 . . A . 10 LEU H . . . 10 . HB2 . . . . . 10 . HN . . c30347_6b35 1
15 2 OR . 1 1 10 10 LEU HB3 H . . . 1 1 10 10 LEU H H . . . . . 2.6 2.1 3.1 . . . . . A . 10 LEU HB3 . . A . 10 LEU H . . . 10 . HB1 . . . . . 10 . HN . . c30347_6b35 1
16 1 . . 1 1 5 5 ASN H H . . . 1 1 8 8 VAL HB H . . . . . 4.5 3.6 5.4 . . . . . A . 5 ASN H . . A . 8 VAL HB . . . 5 . HN . . . . . 8 . HB . . c30347_6b35 1
17 1 . . 1 1 5 5 ASN H H . . . 1 1 9 9 ORN HA H . . . . . 4.0 3.2 4.8 . . . . . A . 5 ASN H . . A . 9 ORN HA . . . 5 . HN . . . . . 9 . HA . . c30347_6b35 1
18 1 . . 1 1 10 10 LEU HA H . . . 1 1 10 10 LEU H H . . . . . 2.4 1.9 2.9 . . . . . A . 10 LEU HA . . A . 10 LEU H . . . 10 . HA . . . . . 10 . HN . . c30347_6b35 1
19 1 . . 1 1 7 7 TYR HB2 H . . . 1 1 7 7 TYR QD H . . . . . 2.4 1.9 2.9 . . . . . A . 7 TYR HB2 . . A . 7 TYR QD . . . 7 . HB2 . . . . . 7 . HD# . . c30347_6b35 1
20 1 . . 1 1 7 7 TYR HB3 H . . . 1 1 7 7 TYR QD H . . . . . 2.5 2.0 3.0 . . . . . A . 7 TYR HB3 . . A . 7 TYR QD . . . 7 . HB1 . . . . . 7 . HD# . . c30347_6b35 1
21 1 OR . 1 1 8 8 VAL MG2 H . . . 1 1 5 5 ASN HD22 H . . . . . 3.6 2.9 4.3 . . . . . A . 8 VAL MG2 . . A . 5 ASN HD22 . . . 8 . HG2# . . . . . 5 . HD22 . . c30347_6b35 1
21 2 OR . 1 1 8 8 VAL MG1 H . . . 1 1 5 5 ASN HD22 H . . . . . 3.6 2.9 4.3 . . . . . A . 8 VAL MG1 . . A . 5 ASN HD22 . . . 8 . HG1# . . . . . 5 . HD22 . . c30347_6b35 1
22 1 . . 1 1 5 5 ASN HB2 H . . . 1 1 5 5 ASN HD22 H . . . . . 4.1 3.3 4.9 . . . . . A . 5 ASN HB2 . . A . 5 ASN HD22 . . . 5 . HB2 . . . . . 5 . HD22 . . c30347_6b35 1
23 1 . . 1 1 5 5 ASN HA H . . . 1 1 5 5 ASN HB3 H . . . . . 2.6 2.1 3.1 . . . . . A . 5 ASN HA . . A . 5 ASN HB3 . . . 5 . HA . . . . . 5 . HB1 . . c30347_6b35 1
24 1 . . 1 1 5 5 ASN HA H . . . 1 1 5 5 ASN HB2 H . . . . . 2.5 2.0 3.0 . . . . . A . 5 ASN HA . . A . 5 ASN HB2 . . . 5 . HA . . . . . 5 . HB2 . . c30347_6b35 1
25 1 . . 1 1 8 8 VAL HA H . . . 1 1 8 8 VAL HB H . . . . . 2.7 2.2 3.2 . . . . . A . 8 VAL HA . . A . 8 VAL HB . . . 8 . HA . . . . . 8 . HB . . c30347_6b35 1
26 1 . . 1 1 9 9 ORN HA H . . . 1 1 9 9 ORN HB2 H . . . . . 3.0 2.4 3.6 . . . . . A . 9 ORN HA . . A . 9 ORN HB2 . . . 9 . HA . . . . . 9 . HB2 . . c30347_6b35 1
27 1 OR . 1 1 10 10 LEU HA H . . . 1 1 10 10 LEU HB2 H . . . . . 2.3 1.8 2.8 . . . . . A . 10 LEU HA . . A . 10 LEU HB2 . . . 10 . HA . . . . . 10 . HB2 . . c30347_6b35 1
27 2 OR . 1 1 10 10 LEU HA H . . . 1 1 10 10 LEU HB3 H . . . . . 2.3 1.8 2.8 . . . . . A . 10 LEU HA . . A . 10 LEU HB3 . . . 10 . HA . . . . . 10 . HB1 . . c30347_6b35 1
28 1 . . 1 1 10 10 LEU HA H . . . 1 1 10 10 LEU MD1 H . . . . . 2.5 2.0 3.0 . . . . . A . 10 LEU HA . . A . 10 LEU MD1 . . . 10 . HA . . . . . 10 . HD1# . . c30347_6b35 1
29 1 . . 1 1 10 10 LEU HA H . . . 1 1 10 10 LEU MD2 H . . . . . 2.9 2.3 3.5 . . . . . A . 10 LEU HA . . A . 10 LEU MD2 . . . 10 . HA . . . . . 10 . HD2# . . c30347_6b35 1
30 1 OR . 1 1 8 8 VAL HA H . . . 1 1 8 8 VAL MG2 H . . . . . 2.4 1.9 2.9 . . . . . A . 8 VAL HA . . A . 8 VAL MG2 . . . 8 . HA . . . . . 8 . HG2# . . c30347_6b35 1
30 2 OR . 1 1 8 8 VAL HA H . . . 1 1 8 8 VAL MG1 H . . . . . 2.4 1.9 2.9 . . . . . A . 8 VAL HA . . A . 8 VAL MG1 . . . 8 . HA . . . . . 8 . HG1# . . c30347_6b35 1
31 1 . . 1 1 5 5 ASN HB3 H . . . 1 1 5 5 ASN HB2 H . . . . . 2.0 1.7 2.4 . . . . . A . 5 ASN HB3 . . A . 5 ASN HB2 . . . 5 . HB1 . . . . . 5 . HB2 . . c30347_6b35 1
32 1 . . 1 1 5 5 ASN HD22 H . . . 1 1 5 5 ASN HD21 H . . . . . 2.6 2.1 3.1 . . . . . A . 5 ASN HD22 . . A . 5 ASN HD21 . . . 5 . HD22 . . . . . 5 . HD21 . . c30347_6b35 1
33 1 . . 1 1 7 7 TYR HA H . . . 1 1 7 7 TYR QD H . . . . . 2.5 2.0 3.0 . . . . . A . 7 TYR HA . . A . 7 TYR QD . . . 7 . HA . . . . . 7 . HD# . . c30347_6b35 1
34 1 . . 1 1 5 5 ASN HB2 H . . . 1 1 5 5 ASN HD21 H . . . . . 2.8 2.2 3.4 . . . . . A . 5 ASN HB2 . . A . 5 ASN HD21 . . . 5 . HB2 . . . . . 5 . HD21 . . c30347_6b35 1
35 1 . . 1 1 10 10 LEU H H . . . 1 1 9 9 ORN HB2 H . . . . . 3.7 3.0 4.4 . . . . . A . 10 LEU H . . A . 9 ORN HB2 . . . 10 . HN . . . . . 9 . HB2 . . c30347_6b35 1
36 1 . . 1 1 8 8 VAL H H . . . 1 1 5 5 ASN H H . . . . . 4.0 3.2 4.8 . . . . . A . 8 VAL H . . A . 5 ASN H . . . 8 . HN . . . . . 5 . HN . . c30347_6b35 1
stop_
loop_
_Gen_dist_constraint_parse_err.ID
_Gen_dist_constraint_parse_err.Content
_Gen_dist_constraint_parse_err.Begin_line
_Gen_dist_constraint_parse_err.Begin_column
_Gen_dist_constraint_parse_err.End_line
_Gen_dist_constraint_parse_err.End_column
_Gen_dist_constraint_parse_err.Entry_ID
_Gen_dist_constraint_parse_err.Gen_dist_constraint_list_ID
1 '# Restraints file 1: ensemble.tbl' 1 1 1 33 c30347_6b35 1
stop_
loop_
_Gen_dist_constraint_conv_err.ID
_Gen_dist_constraint_conv_err.Gen_dist_constraint_parse_file_ID
_Gen_dist_constraint_conv_err.Parse_file_constraint_ID
_Gen_dist_constraint_conv_err.Conv_error_type
_Gen_dist_constraint_conv_err.Conv_error_note
_Gen_dist_constraint_conv_err.Entry_ID
_Gen_dist_constraint_conv_err.Gen_dist_constraint_list_ID
1 2 1 1 "Not handling restraint 1, item 1, resonance(s) ' .9.HN' (nmrStar names) not linked" c30347_6b35 1
2 2 10 1 "Not handling restraint 10, item 1, resonance(s) ' .1.HN' (nmrStar names),' .1.HA' (nmrStar names) not linked" c30347_6b35 1
3 2 11 1 "Not handling restraint 11, item 1, resonance(s) ' .1.HN' (nmrStar names) not linked" c30347_6b35 1
4 2 12 1 "Not handling restraint 12, item 1, resonance(s) ' .1.HN' (nmrStar names),' .1.HB1' (nmrStar names) not linked" c30347_6b35 1
5 2 13 1 "Not handling restraint 13, item 1, resonance(s) ' .1.HN' (nmrStar names) not linked" c30347_6b35 1
6 2 13 1 "Not handling restraint 13, item 1, resonance(s) ' .1.HN' (nmrStar names) not linked" c30347_6b35 1
7 2 14 1 "Not handling restraint 14, item 1, resonance(s) ' .1.HN' (nmrStar names),' .2.H' (nmrStar names) not linked" c30347_6b35 1
8 2 15 1 "Not handling restraint 15, item 1, resonance(s) ' .1.HA' (nmrStar names),' .2.H' (nmrStar names) not linked" c30347_6b35 1
9 2 16 1 "Not handling restraint 16, item 1, resonance(s) ' .2.H' (nmrStar names),' .1.HB2' (nmrStar names) not linked" c30347_6b35 1
10 2 17 1 "Not handling restraint 17, item 1, resonance(s) ' .1.HB1' (nmrStar names),' .2.H' (nmrStar names) not linked" c30347_6b35 1
11 2 18 1 "Not handling restraint 18, item 1, resonance(s) ' .1.HB1' (nmrStar names),' .2.H' (nmrStar names) not linked" c30347_6b35 1
12 2 18 1 "Not handling restraint 18, item 1, resonance(s) ' .2.H' (nmrStar names),' .4.HB2' (nmrStar names) not linked" c30347_6b35 1
13 2 23 1 "Not handling restraint 23, item 1, resonance(s) ' .4.HB1' (nmrStar names) not linked" c30347_6b35 1
14 2 30 1 "Not handling restraint 30, item 1, resonance(s) ' .4.HA' (nmrStar names) not linked" c30347_6b35 1
15 2 35 1 "Not handling restraint 35, item 1, resonance(s) ' .4.HA' (nmrStar names) not linked" c30347_6b35 1
16 2 36 1 "Not handling restraint 36, item 1, resonance(s) ' .4.HA' (nmrStar names),' .4.HN' (nmrStar names) not linked" c30347_6b35 1
17 2 37 1 "Not handling restraint 37, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked" c30347_6b35 1
18 2 38 1 "Not handling restraint 38, item 1, resonance(s) ' .4.HA' (nmrStar names) not linked" c30347_6b35 1
19 2 39 1 "Not handling restraint 39, item 1, resonance(s) ' .1.HA' (nmrStar names),' .1.HB2' (nmrStar names) not linked" c30347_6b35 1
20 2 40 1 "Not handling restraint 40, item 1, resonance(s) ' .4.HB1' (nmrStar names),' .4.HA' (nmrStar names) not linked" c30347_6b35 1
21 2 40 1 "Not handling restraint 40, item 1, resonance(s) ' .4.HB2' (nmrStar names),' .4.HA' (nmrStar names) not linked" c30347_6b35 1
22 2 44 1 "Not handling restraint 44, item 1, resonance(s) ' .9.HB1' (nmrStar names) not linked" c30347_6b35 1
23 2 46 1 "Not handling restraint 46, item 1, resonance(s) ' .9.HG1' (nmrStar names) not linked" c30347_6b35 1
24 2 51 1 "Not handling restraint 51, item 1, resonance(s) ' .1.HB1' (nmrStar names),' .1.HB2' (nmrStar names) not linked" c30347_6b35 1
25 2 53 1 "Not handling restraint 53, item 1, resonance(s) ' .1.HN' (nmrStar names),' .1.HB2' (nmrStar names) not linked" c30347_6b35 1
26 2 58 1 "Not handling restraint 58, item 1, resonance(s) ' .9.HB1' (nmrStar names) not linked" c30347_6b35 1
27 2 59 1 "Not handling restraint 59, item 1, resonance(s) ' .9.HE#' (nmrStar names) not linked" c30347_6b35 1
28 2 59 1 "Not handling restraint 59, item 1, resonance(s) ' .9.HG1' (nmrStar names),' .9.HE#' (nmrStar names) not linked" c30347_6b35 1
stop_
save_
save_CNS/XPLOR_distance_constraints_4
_Gen_dist_constraint_list.Sf_category general_distance_constraints
_Gen_dist_constraint_list.Sf_framecode CNS/XPLOR_distance_constraints_4
_Gen_dist_constraint_list.Entry_ID c30347_6b35
_Gen_dist_constraint_list.ID 2
_Gen_dist_constraint_list.Constraint_type 'hydrogen bond'
_Gen_dist_constraint_list.Details 'Generated by Wattos'
_Gen_dist_constraint_list.Constraint_file_ID 1
_Gen_dist_constraint_list.Block_ID 4
loop_
_Gen_dist_constraint_software.Software_ID
_Gen_dist_constraint_software.Software_label
_Gen_dist_constraint_software.Method_ID
_Gen_dist_constraint_software.Method_label
_Gen_dist_constraint_software.Entry_ID
_Gen_dist_constraint_software.Gen_dist_constraint_list_ID
. . . . c30347_6b35 2
stop_
loop_
_Gen_dist_constraint.ID
_Gen_dist_constraint.Member_ID
_Gen_dist_constraint.Member_logic_code
_Gen_dist_constraint.Assembly_atom_ID_1
_Gen_dist_constraint.Entity_assembly_ID_1
_Gen_dist_constraint.Entity_ID_1
_Gen_dist_constraint.Comp_index_ID_1
_Gen_dist_constraint.Seq_ID_1
_Gen_dist_constraint.Comp_ID_1
_Gen_dist_constraint.Atom_ID_1
_Gen_dist_constraint.Atom_type_1
_Gen_dist_constraint.Atom_isotope_number_1
_Gen_dist_constraint.Resonance_ID_1
_Gen_dist_constraint.Assembly_atom_ID_2
_Gen_dist_constraint.Entity_assembly_ID_2
_Gen_dist_constraint.Entity_ID_2
_Gen_dist_constraint.Comp_index_ID_2
_Gen_dist_constraint.Seq_ID_2
_Gen_dist_constraint.Comp_ID_2
_Gen_dist_constraint.Atom_ID_2
_Gen_dist_constraint.Atom_type_2
_Gen_dist_constraint.Atom_isotope_number_2
_Gen_dist_constraint.Resonance_ID_2
_Gen_dist_constraint.Intensity_val
_Gen_dist_constraint.Intensity_lower_val_err
_Gen_dist_constraint.Intensity_upper_val_err
_Gen_dist_constraint.Distance_val
_Gen_dist_constraint.Distance_lower_bound_val
_Gen_dist_constraint.Distance_upper_bound_val
_Gen_dist_constraint.Contribution_fractional_val
_Gen_dist_constraint.Spectral_peak_ID
_Gen_dist_constraint.Spectral_peak_list_ID
_Gen_dist_constraint.PDB_record_ID_1
_Gen_dist_constraint.PDB_model_num_1
_Gen_dist_constraint.PDB_strand_ID_1
_Gen_dist_constraint.PDB_ins_code_1
_Gen_dist_constraint.PDB_residue_no_1
_Gen_dist_constraint.PDB_residue_name_1
_Gen_dist_constraint.PDB_atom_name_1
_Gen_dist_constraint.PDB_record_ID_2
_Gen_dist_constraint.PDB_model_num_2
_Gen_dist_constraint.PDB_strand_ID_2
_Gen_dist_constraint.PDB_ins_code_2
_Gen_dist_constraint.PDB_residue_no_2
_Gen_dist_constraint.PDB_residue_name_2
_Gen_dist_constraint.PDB_atom_name_2
_Gen_dist_constraint.Auth_entity_assembly_ID_1
_Gen_dist_constraint.Auth_asym_ID_1
_Gen_dist_constraint.Auth_chain_ID_1
_Gen_dist_constraint.Auth_seq_ID_1
_Gen_dist_constraint.Auth_comp_ID_1
_Gen_dist_constraint.Auth_atom_ID_1
_Gen_dist_constraint.Auth_alt_ID_1
_Gen_dist_constraint.Auth_atom_name_1
_Gen_dist_constraint.Auth_entity_assembly_ID_2
_Gen_dist_constraint.Auth_asym_ID_2
_Gen_dist_constraint.Auth_chain_ID_2
_Gen_dist_constraint.Auth_seq_ID_2
_Gen_dist_constraint.Auth_comp_ID_2
_Gen_dist_constraint.Auth_atom_ID_2
_Gen_dist_constraint.Auth_alt_ID_2
_Gen_dist_constraint.Auth_atom_name_2
_Gen_dist_constraint.Entry_ID
_Gen_dist_constraint.Gen_dist_constraint_list_ID
1 1 . . 1 1 8 8 VAL C C . . . 1 1 5 5 ASN N N . . . . . 2.85 1.7 4.0 . . . . . A . 8 VAL C . . A . 5 ASN N . . . 8 . C . . . . . 5 . N . . c30347_6b35 2
2 1 . . 1 1 5 5 ASN H H . . . 1 1 8 8 VAL O O . . . . . 1.90 1.8 2.0 . . . . . A . 5 ASN H . . A . 8 VAL O . . . 5 . HN . . . . . 8 . O . . c30347_6b35 2
stop_
loop_
_Gen_dist_constraint_comment_org.ID
_Gen_dist_constraint_comment_org.Comment_text
_Gen_dist_constraint_comment_org.Comment_begin_line
_Gen_dist_constraint_comment_org.Comment_begin_column
_Gen_dist_constraint_comment_org.Comment_end_line
_Gen_dist_constraint_comment_org.Comment_end_column
_Gen_dist_constraint_comment_org.Entry_ID
_Gen_dist_constraint_comment_org.Gen_dist_constraint_list_ID
1 hbond 1 1 1 7 c30347_6b35 2
stop_
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Sf_framecode CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Entry_ID c30347_6b35
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Details 'Generated by Wattos'
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 3
loop_
_Torsion_angle_constraint_software.Software_ID
_Torsion_angle_constraint_software.Software_label
_Torsion_angle_constraint_software.Method_ID
_Torsion_angle_constraint_software.Method_label
_Torsion_angle_constraint_software.Entry_ID
_Torsion_angle_constraint_software.Torsion_angle_constraint_list_ID
. . . . c30347_6b35 1
stop_
loop_
_Torsion_angle_constraint.ID
_Torsion_angle_constraint.Torsion_angle_name
_Torsion_angle_constraint.Assembly_atom_ID_1
_Torsion_angle_constraint.Entity_assembly_ID_1
_Torsion_angle_constraint.Entity_ID_1
_Torsion_angle_constraint.Comp_index_ID_1
_Torsion_angle_constraint.Seq_ID_1
_Torsion_angle_constraint.Comp_ID_1
_Torsion_angle_constraint.Atom_ID_1
_Torsion_angle_constraint.Atom_type_1
_Torsion_angle_constraint.Resonance_ID_1
_Torsion_angle_constraint.Assembly_atom_ID_2
_Torsion_angle_constraint.Entity_assembly_ID_2
_Torsion_angle_constraint.Entity_ID_2
_Torsion_angle_constraint.Comp_index_ID_2
_Torsion_angle_constraint.Seq_ID_2
_Torsion_angle_constraint.Comp_ID_2
_Torsion_angle_constraint.Atom_ID_2
_Torsion_angle_constraint.Atom_type_2
_Torsion_angle_constraint.Resonance_ID_2
_Torsion_angle_constraint.Assembly_atom_ID_3
_Torsion_angle_constraint.Entity_assembly_ID_3
_Torsion_angle_constraint.Entity_ID_3
_Torsion_angle_constraint.Comp_index_ID_3
_Torsion_angle_constraint.Seq_ID_3
_Torsion_angle_constraint.Comp_ID_3
_Torsion_angle_constraint.Atom_ID_3
_Torsion_angle_constraint.Atom_type_3
_Torsion_angle_constraint.Resonance_ID_3
_Torsion_angle_constraint.Assembly_atom_ID_4
_Torsion_angle_constraint.Entity_assembly_ID_4
_Torsion_angle_constraint.Entity_ID_4
_Torsion_angle_constraint.Comp_index_ID_4
_Torsion_angle_constraint.Seq_ID_4
_Torsion_angle_constraint.Comp_ID_4
_Torsion_angle_constraint.Atom_ID_4
_Torsion_angle_constraint.Atom_type_4
_Torsion_angle_constraint.Resonance_ID_4
_Torsion_angle_constraint.Angle_lower_bound_val
_Torsion_angle_constraint.Angle_upper_bound_val
_Torsion_angle_constraint.Source_experiment_ID
_Torsion_angle_constraint.PDB_record_ID_1
_Torsion_angle_constraint.PDB_model_num_1
_Torsion_angle_constraint.PDB_strand_ID_1
_Torsion_angle_constraint.PDB_ins_code_1
_Torsion_angle_constraint.PDB_residue_no_1
_Torsion_angle_constraint.PDB_residue_name_1
_Torsion_angle_constraint.PDB_atom_name_1
_Torsion_angle_constraint.PDB_record_ID_2
_Torsion_angle_constraint.PDB_model_num_2
_Torsion_angle_constraint.PDB_strand_ID_2
_Torsion_angle_constraint.PDB_ins_code_2
_Torsion_angle_constraint.PDB_residue_no_2
_Torsion_angle_constraint.PDB_residue_name_2
_Torsion_angle_constraint.PDB_atom_name_2
_Torsion_angle_constraint.PDB_record_ID_3
_Torsion_angle_constraint.PDB_model_num_3
_Torsion_angle_constraint.PDB_strand_ID_3
_Torsion_angle_constraint.PDB_ins_code_3
_Torsion_angle_constraint.PDB_residue_no_3
_Torsion_angle_constraint.PDB_residue_name_3
_Torsion_angle_constraint.PDB_atom_name_3
_Torsion_angle_constraint.PDB_record_ID_4
_Torsion_angle_constraint.PDB_model_num_4
_Torsion_angle_constraint.PDB_strand_ID_4
_Torsion_angle_constraint.PDB_ins_code_4
_Torsion_angle_constraint.PDB_residue_no_4
_Torsion_angle_constraint.PDB_residue_name_4
_Torsion_angle_constraint.PDB_atom_name_4
_Torsion_angle_constraint.Auth_entity_assembly_ID_1
_Torsion_angle_constraint.Auth_asym_ID_1
_Torsion_angle_constraint.Auth_chain_ID_1
_Torsion_angle_constraint.Auth_seq_ID_1
_Torsion_angle_constraint.Auth_comp_ID_1
_Torsion_angle_constraint.Auth_atom_ID_1
_Torsion_angle_constraint.Auth_alt_ID_1
_Torsion_angle_constraint.Auth_atom_name_1
_Torsion_angle_constraint.Auth_entity_assembly_ID_2
_Torsion_angle_constraint.Auth_asym_ID_2
_Torsion_angle_constraint.Auth_chain_ID_2
_Torsion_angle_constraint.Auth_seq_ID_2
_Torsion_angle_constraint.Auth_comp_ID_2
_Torsion_angle_constraint.Auth_atom_ID_2
_Torsion_angle_constraint.Auth_alt_ID_2
_Torsion_angle_constraint.Auth_atom_name_2
_Torsion_angle_constraint.Auth_entity_assembly_ID_3
_Torsion_angle_constraint.Auth_asym_ID_3
_Torsion_angle_constraint.Auth_chain_ID_3
_Torsion_angle_constraint.Auth_seq_ID_3
_Torsion_angle_constraint.Auth_comp_ID_3
_Torsion_angle_constraint.Auth_atom_ID_3
_Torsion_angle_constraint.Auth_alt_ID_3
_Torsion_angle_constraint.Auth_atom_name_3
_Torsion_angle_constraint.Auth_entity_assembly_ID_4
_Torsion_angle_constraint.Auth_asym_ID_4
_Torsion_angle_constraint.Auth_chain_ID_4
_Torsion_angle_constraint.Auth_seq_ID_4
_Torsion_angle_constraint.Auth_comp_ID_4
_Torsion_angle_constraint.Auth_atom_ID_4
_Torsion_angle_constraint.Auth_alt_ID_4
_Torsion_angle_constraint.Auth_atom_name_4
_Torsion_angle_constraint.Entry_ID
_Torsion_angle_constraint.Torsion_angle_constraint_list_ID
1 . . 1 1 2 2 BE2 C C . . 1 1 3 3 PHE N N . . 1 1 3 3 PHE CA C . . 1 1 3 3 PHE C C . -155.0 -85.0 . . . A . 2 BE2 C . . A . 3 PHE N . . A . 3 PHE CA . . A . 3 PHE C . . . 2 . C . . . . . 3 . N . . . . . 3 . CA . . . . . 3 . C . . c30347_6b35 1
2 . . 1 1 5 5 ASN C C . . 1 1 6 6 LYS N N . . 1 1 6 6 LYS CA C . . 1 1 6 6 LYS C C . -80.0 -40.0 . . . A . 5 ASN C . . A . 6 LYS N . . A . 6 LYS CA . . A . 6 LYS C . . . 5 . C . . . . . 6 . N . . . . . 6 . CA . . . . . 6 . C . . c30347_6b35 1
3 . . 1 1 7 7 TYR C C . . 1 1 8 8 VAL N N . . 1 1 8 8 VAL CA C . . 1 1 8 8 VAL C C . -145.0 -95.0 . . . A . 7 TYR C . . A . 8 VAL N . . A . 8 VAL CA . . A . 8 VAL C . . . 7 . C . . . . . 8 . N . . . . . 8 . CA . . . . . 8 . C . . c30347_6b35 1
4 . . 1 1 9 9 ORN C C . . 1 1 10 10 LEU N N . . 1 1 10 10 LEU CA C . . 1 1 10 10 LEU C C . -145.0 -95.0 . . . A . 9 ORN C . . A . 10 LEU N . . A . 10 LEU CA . . A . 10 LEU C . . . 9 . C . . . . . 10 . N . . . . . 10 . CA . . . . . 10 . C . . c30347_6b35 1
stop_
loop_
_TA_constraint_comment_org.ID
_TA_constraint_comment_org.Comment_text
_TA_constraint_comment_org.Comment_begin_line
_TA_constraint_comment_org.Comment_begin_column
_TA_constraint_comment_org.Comment_end_line
_TA_constraint_comment_org.Comment_end_column
_TA_constraint_comment_org.Entry_ID
_TA_constraint_comment_org.Torsion_angle_constraint_list_ID
1
;
dihed
dyhed
;
1 1 2 7 c30347_6b35 1
stop_
loop_
_TA_constraint_conv_err.ID
_TA_constraint_conv_err.Parse_file_ID
_TA_constraint_conv_err.Parse_file_constraint_ID
_TA_constraint_conv_err.Conv_error_type
_TA_constraint_conv_err.Conv_error_note
_TA_constraint_conv_err.Entry_ID
_TA_constraint_conv_err.Torsion_angle_constraint_list_ID
1 3 2 1 "Not handling restraint 2, resonance(s) ' .4.N' (nmrStar names),' .4.CA' (nmrStar names),' .4.C' (nmrStar names) not linked" c30347_6b35 1
2 3 3 1 "Not handling restraint 3, resonance(s) ' .4.C' (nmrStar names) not linked" c30347_6b35 1
3 3 7 1 "Not handling restraint 7, resonance(s) ' .1.CA' (nmrStar names),' .1.C' (nmrStar names) not linked" c30347_6b35 1
stop_
save_
save_MR_file_comment_1
_Org_constr_file_comment.Sf_framecode MR_file_comment_1
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID c30347_6b35
_Org_constr_file_comment.ID 1
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 1
_Org_constr_file_comment.Details 'Generated by Wattos'
_Org_constr_file_comment.Comment '*HEADER ANTIMICROBIAL PROTEIN 20-SEP-17 6B35 *TITLE NMR ENSEMBLE OF TYROCIDINE A ANALOGUE AC3.28 *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: TYROCIDINE A ANALOGUE D-PHE-BE2-PHE-D-PHE-ASN-LYS-TYR-VAL- *COMPND 3 ORN-LEU; *COMPND 4 CHAIN: A; *COMPND 5 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: BREVIBACILLUS BREVIS; *SOURCE 4 ORGANISM_TAXID: 1393; *SOURCE 5 OTHER_DETAILS: SYNTHETIC ANALOGUE OF TYROCIDINE A. SEQUENCE IS *SOURCE 6 ALTERED AT 2 POSITIONS RELATIVE TO NATURAL PRODUCT. *KEYWDS TYROCIDINE A ANTIMICROBIAL PEPTIDE AMP CYCLIC PEPTIDE 2-AMINOBENZOIC *KEYWDS 2 ACID 2-ABZ ANTHRANILIC ACID, ANTIMICROBIAL PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 8 *AUTHOR A.J.CAMERON,P.J.B.EWDARDS,E.HARJES,V.SAROJINI *REVDAT 1 06-DEC-17 6B35 0'
save_