diff --git a/Cargo.toml b/Cargo.toml index 46ddbe5af..6c3a82a9c 100644 --- a/Cargo.toml +++ b/Cargo.toml @@ -4,12 +4,12 @@ version = "0.0.0" edition = "2018" [dependencies] -numpy = "0.25" -ndarray = "0.16" +numpy = "0.27" +ndarray = "0.17" num-traits = "0.2" [dependencies.pyo3] -version = "0.25" +version = "0.27" features = ["extension-module"] [lib] diff --git a/src/biotite/structure/atoms.py b/src/biotite/structure/atoms.py index 2aadd8d9b..fc3ffd0c5 100644 --- a/src/biotite/structure/atoms.py +++ b/src/biotite/structure/atoms.py @@ -1364,6 +1364,11 @@ def concatenate(atoms): has_bonds = False for element in atoms: if element_type is None: + if not isinstance(element, (AtomArray, AtomArrayStack)): + raise TypeError( + "Expected 'AtomArray' or 'AtomArrayStack', " + f"but got '{type(element).__name__}'" + ) element_type = type(element) else: if not isinstance(element, element_type): @@ -1384,9 +1389,9 @@ def concatenate(atoms): if element.bonds is not None: has_bonds = True - if element_type == AtomArray: + if issubclass(element_type, AtomArray): concat_atoms = AtomArray(length) - elif element_type == AtomArrayStack: + else: concat_atoms = AtomArrayStack(depth, length) concat_atoms.coord = np.concatenate([element.coord for element in atoms], axis=-2) for category in common_categories: diff --git a/src/biotite/structure/filter.py b/src/biotite/structure/filter.py index dd0467725..8b1ad41e1 100644 --- a/src/biotite/structure/filter.py +++ b/src/biotite/structure/filter.py @@ -522,7 +522,7 @@ def filter_first_altloc(atoms, altloc_ids): # And filter all atoms for each residue with the first altloc ID residue_starts = get_residue_starts(atoms, add_exclusive_stop=True) for start, stop in zip(residue_starts[:-1], residue_starts[1:]): - letter_altloc_ids = [loc for loc in altloc_ids[start:stop] if loc.isalpha()] + letter_altloc_ids = [loc for loc in altloc_ids[start:stop] if loc.isalnum()] if len(letter_altloc_ids) > 0: first_id = letter_altloc_ids[0] altloc_filter[start:stop] |= altloc_ids[start:stop] == first_id @@ -603,7 +603,7 @@ def filter_highest_occupancy_altloc(atoms, altloc_ids, occupancies): occupancies_in_res = occupancies[start:stop] altloc_ids_in_res = altloc_ids[start:stop] - letter_altloc_ids = [loc for loc in altloc_ids_in_res if loc.isalpha()] + letter_altloc_ids = [loc for loc in altloc_ids_in_res if loc.isalnum()] if len(letter_altloc_ids) > 0: highest = -1.0 diff --git a/src/rust/lib.rs b/src/rust/lib.rs index a4ab3a344..5c8517fb4 100644 --- a/src/rust/lib.rs +++ b/src/rust/lib.rs @@ -11,7 +11,7 @@ fn add_subpackage( ) -> PyResult<()> { module.add_submodule(submodule)?; let sys = PyModule::import(module.py(), "sys")?; - let sys_modules: Bound<'_, PyDict> = sys.getattr("modules")?.downcast_into()?; + let sys_modules: Bound<'_, PyDict> = sys.getattr("modules")?.cast_into()?; submodule.setattr("__name__", submodule_name)?; submodule.setattr("__package__", submodule_name)?; sys_modules.set_item(submodule_name, submodule)?; diff --git a/src/rust/structure/io/mod.rs b/src/rust/structure/io/mod.rs index 032b801e6..de64902a1 100644 --- a/src/rust/structure/io/mod.rs +++ b/src/rust/structure/io/mod.rs @@ -4,7 +4,7 @@ use pyo3::prelude::*; mod pdb; pub fn module<'py>(parent_module: &Bound<'py, PyModule>) -> PyResult> { - let module = PyModule::new(parent_module.py(), "structure")?; + let module = PyModule::new(parent_module.py(), "io")?; add_subpackage( &module, &pdb::module(&module)?, diff --git a/src/rust/structure/io/pdb/file.rs b/src/rust/structure/io/pdb/file.rs index b174c77e4..0cecb1a6c 100644 --- a/src/rust/structure/io/pdb/file.rs +++ b/src/rust/structure/io/pdb/file.rs @@ -1,7 +1,7 @@ //! Low-level PDB file parsing and writing. -use ndarray::Axis; use num_traits::{Float, FloatConst}; +use numpy::ndarray::Axis; use numpy::ndarray::{ Array, Array1, Array2, ArrayView1, ArrayView3, ArrayViewD, ArrayViewMut1, Ix3, }; @@ -109,7 +109,7 @@ impl PDBFile { #[classmethod] fn read<'py>(cls: &Bound<'py, PyType>, file: Bound<'py, PyAny>) -> PyResult> { let contents; - if let Ok(file_path) = file.downcast::() { + if let Ok(file_path) = file.cast::() { // String path contents = fs::read_to_string(file_path.extract::()?).map_err(|_| { exceptions::PyOSError::new_err(format!("'{}' cannot be read", file_path)) @@ -135,7 +135,7 @@ impl PDBFile { fn write(&self, file: Bound<'_, PyAny>) -> PyResult<()> { let content = self.lines.join("\n"); - if let Ok(file_path) = file.downcast::() { + if let Ok(file_path) = file.cast::() { // String path fs::write(file_path.extract::()?, content).map_err(|_| { exceptions::PyOSError::new_err(format!("'{}' cannot be written", file_path)) @@ -1177,7 +1177,8 @@ fn get_annotation_as_type<'py, T: numpy::Element>( atoms .getattr(annotation)? .call_method("astype", (), Some(&kwargs))? - .extract() + .cast_into() + .map_err(|e| e.into()) } // Get an `AtomArray` annotation as a `Vec` of strings. diff --git a/src/rust/structure/io/pdb/mod.rs b/src/rust/structure/io/pdb/mod.rs index f626a1a44..add89faa8 100644 --- a/src/rust/structure/io/pdb/mod.rs +++ b/src/rust/structure/io/pdb/mod.rs @@ -7,7 +7,7 @@ use file::*; use hybrid36::*; pub fn module<'py>(parent_module: &Bound<'py, PyModule>) -> PyResult> { - let module = PyModule::new(parent_module.py(), "structure")?; + let module = PyModule::new(parent_module.py(), "pdb")?; module.add_class::()?; module.add_function(wrap_pyfunction!(encode_hybrid36, &module)?)?; module.add_function(wrap_pyfunction!(decode_hybrid36, &module)?)?; diff --git a/tests/database/test_rcsb.py b/tests/database/test_rcsb.py index 4bc3bc513..c20a5eca9 100644 --- a/tests/database/test_rcsb.py +++ b/tests/database/test_rcsb.py @@ -344,8 +344,7 @@ def test_search_content_types(): ("2VB1_1",), ("7VOS_1", "3A38_1", "5D8V_1"), ("1UCS_1",), - ("3NIR_1", "1EJG_1"), - ("9EWK_1",), + ("3NIR_1", "9EWK_1", "1EJG_1"), ] ), ), diff --git a/tests/structure/data/1k6p.bcif b/tests/structure/data/1k6p.bcif new file mode 100644 index 000000000..5356a71a0 Binary files /dev/null and b/tests/structure/data/1k6p.bcif differ diff --git a/tests/structure/data/1k6p.cif b/tests/structure/data/1k6p.cif new file mode 100644 index 000000000..a855c40c0 --- /dev/null +++ b/tests/structure/data/1k6p.cif @@ -0,0 +1,4117 @@ +data_1K6P +# +_entry.id 1K6P +# +_audit_conform.dict_name mmcif_pdbx.dic +_audit_conform.dict_version 5.389 +_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic +# +loop_ +_database_2.database_id +_database_2.database_code +_database_2.pdbx_database_accession +_database_2.pdbx_DOI +PDB 1K6P pdb_00001k6p 10.2210/pdb1k6p/pdb +RCSB RCSB014628 ? ? +WWPDB D_1000014628 ? ? +# +loop_ +_pdbx_audit_revision_history.ordinal +_pdbx_audit_revision_history.data_content_type +_pdbx_audit_revision_history.major_revision +_pdbx_audit_revision_history.minor_revision +_pdbx_audit_revision_history.revision_date +1 'Structure model' 1 0 2002-02-06 +2 'Structure model' 1 1 2008-04-27 +3 'Structure model' 1 2 2011-07-13 +4 'Structure model' 1 3 2021-10-27 +5 'Structure model' 1 4 2024-02-07 +6 'Structure model' 1 5 2024-04-03 +# +_pdbx_audit_revision_details.ordinal 1 +_pdbx_audit_revision_details.revision_ordinal 1 +_pdbx_audit_revision_details.data_content_type 'Structure model' +_pdbx_audit_revision_details.provider repository +_pdbx_audit_revision_details.type 'Initial release' +_pdbx_audit_revision_details.description ? +_pdbx_audit_revision_details.details ? +# +loop_ +_pdbx_audit_revision_group.ordinal +_pdbx_audit_revision_group.revision_ordinal +_pdbx_audit_revision_group.data_content_type +_pdbx_audit_revision_group.group +1 2 'Structure model' 'Version format compliance' +2 3 'Structure model' 'Version format compliance' +3 4 'Structure model' 'Database references' +4 4 'Structure model' 'Derived calculations' +5 5 'Structure model' 'Data collection' +6 6 'Structure model' 'Refinement description' +# +loop_ +_pdbx_audit_revision_category.ordinal +_pdbx_audit_revision_category.revision_ordinal +_pdbx_audit_revision_category.data_content_type +_pdbx_audit_revision_category.category +1 4 'Structure model' database_2 +2 4 'Structure model' struct_ref_seq_dif +3 4 'Structure model' struct_site +4 5 'Structure model' chem_comp_atom +5 5 'Structure model' chem_comp_bond +6 6 'Structure model' pdbx_initial_refinement_model +# +loop_ +_pdbx_audit_revision_item.ordinal +_pdbx_audit_revision_item.revision_ordinal +_pdbx_audit_revision_item.data_content_type +_pdbx_audit_revision_item.item +1 4 'Structure model' '_database_2.pdbx_DOI' +2 4 'Structure model' '_database_2.pdbx_database_accession' +3 4 'Structure model' '_struct_ref_seq_dif.details' +4 4 'Structure model' '_struct_site.pdbx_auth_asym_id' +5 4 'Structure model' '_struct_site.pdbx_auth_comp_id' +6 4 'Structure model' '_struct_site.pdbx_auth_seq_id' +# +_pdbx_database_status.status_code REL +_pdbx_database_status.entry_id 1K6P +_pdbx_database_status.recvd_initial_deposition_date 2001-10-16 +_pdbx_database_status.deposit_site RCSB +_pdbx_database_status.process_site RCSB +_pdbx_database_status.SG_entry . +_pdbx_database_status.pdb_format_compatible Y +_pdbx_database_status.status_code_mr ? +_pdbx_database_status.status_code_sf ? +_pdbx_database_status.status_code_cs ? +_pdbx_database_status.status_code_nmr_data ? +_pdbx_database_status.methods_development_category ? +# +loop_ +_pdbx_database_related.db_name +_pdbx_database_related.db_id +_pdbx_database_related.details +_pdbx_database_related.content_type +PDB 1K6C 'LACK OF SYNERGY FOR INHIBITORS TARGETING A MULTI-DRUG RESISTANT HIV-1 PROTEASE' unspecified +PDB 1K6T 'LACK OF SYNERGY FOR INHIBITORS TARGETING A MULTI-DRUG RESISTANT HIV-1 PROTEASE' unspecified +PDB 1K6V 'LACK OF SYNERGY FOR INHIBITORS TARGETING A MULTI-DRUG RESISTANT HIV-1 PROTEASE' unspecified +# +_audit_author.name 'Schiffer, C.A.' +_audit_author.pdbx_ordinal 1 +# +_citation.id primary +_citation.title 'Lack of synergy for inhibitors targeting a multi-drug-resistant HIV-1 protease.' +_citation.journal_abbrev 'Protein Sci.' +_citation.journal_volume 11 +_citation.page_first 418 +_citation.page_last 429 +_citation.year 2002 +_citation.journal_id_ASTM PRCIEI +_citation.country US +_citation.journal_id_ISSN 0961-8368 +_citation.journal_id_CSD 0795 +_citation.book_publisher ? +_citation.pdbx_database_id_PubMed 11790852 +_citation.pdbx_database_id_DOI 10.1110/ps.2520102 +# +loop_ +_citation_author.citation_id +_citation_author.name +_citation_author.ordinal +_citation_author.identifier_ORCID +primary 'King, N.M.' 1 ? +primary 'Melnick, L.' 2 ? +primary 'Prabu-Jeyabalan, M.' 3 ? +primary 'Nalivaika, E.A.' 4 ? +primary 'Yang, S.S.' 5 ? +primary 'Gao, Y.' 6 ? +primary 'Nie, X.' 7 ? +primary 'Zepp, C.' 8 ? +primary 'Heefner, D.L.' 9 ? +primary 'Schiffer, C.A.' 10 ? +# +loop_ +_entity.id +_entity.type +_entity.src_method +_entity.pdbx_description +_entity.formula_weight +_entity.pdbx_number_of_molecules +_entity.pdbx_ec +_entity.pdbx_mutation +_entity.pdbx_fragment +_entity.details +1 polymer man 'POL polyprotein' 10831.750 2 3.4.23.16 'Q7K, K14R, V82T, I84V' 'HIV-1 PROTEASE, Residues 57-155' ? +2 non-polymer syn 'ACETATE ION' 59.044 9 ? ? ? ? +3 non-polymer syn +;N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE +; +656.811 1 ? ? ? ? +4 water nat water 18.015 118 ? ? ? ? +# +_entity_poly.entity_id 1 +_entity_poly.type 'polypeptide(L)' +_entity_poly.nstd_linkage no +_entity_poly.nstd_monomer no +_entity_poly.pdbx_seq_one_letter_code +;PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPT +PTNVIGRNLLTQIGCTLNF +; +_entity_poly.pdbx_seq_one_letter_code_can +;PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPT +PTNVIGRNLLTQIGCTLNF +; +_entity_poly.pdbx_strand_id A,B +_entity_poly.pdbx_target_identifier ? +# +loop_ +_pdbx_entity_nonpoly.entity_id +_pdbx_entity_nonpoly.name +_pdbx_entity_nonpoly.comp_id +2 'ACETATE ION' ACT +3 +;N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE +; +XN3 +4 water HOH +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.num +_entity_poly_seq.mon_id +_entity_poly_seq.hetero +1 1 PRO n +1 2 GLN n +1 3 ILE n +1 4 THR n +1 5 LEU n +1 6 TRP n +1 7 LYS n +1 8 ARG n +1 9 PRO n +1 10 LEU n +1 11 VAL n +1 12 THR n +1 13 ILE n +1 14 ARG n +1 15 ILE n +1 16 GLY n +1 17 GLY n +1 18 GLN n +1 19 LEU n +1 20 LYS n +1 21 GLU n +1 22 ALA n +1 23 LEU n +1 24 LEU n +1 25 ASP n +1 26 THR n +1 27 GLY n +1 28 ALA n +1 29 ASP n +1 30 ASP n +1 31 THR n +1 32 VAL n +1 33 LEU n +1 34 GLU n +1 35 GLU n +1 36 MET n +1 37 ASN n +1 38 LEU n +1 39 PRO n +1 40 GLY n +1 41 ARG n +1 42 TRP n +1 43 LYS n +1 44 PRO n +1 45 LYS n +1 46 MET n +1 47 ILE n +1 48 GLY n +1 49 GLY n +1 50 ILE n +1 51 GLY n +1 52 GLY n +1 53 PHE n +1 54 ILE n +1 55 LYS n +1 56 VAL n +1 57 ARG n +1 58 GLN n +1 59 TYR n +1 60 ASP n +1 61 GLN n +1 62 ILE n +1 63 PRO n +1 64 ILE n +1 65 GLU n +1 66 ILE n +1 67 CYS n +1 68 GLY n +1 69 HIS n +1 70 LYS n +1 71 ALA n +1 72 ILE n +1 73 GLY n +1 74 THR n +1 75 VAL n +1 76 LEU n +1 77 VAL n +1 78 GLY n +1 79 PRO n +1 80 THR n +1 81 PRO n +1 82 THR n +1 83 ASN n +1 84 VAL n +1 85 ILE n +1 86 GLY n +1 87 ARG n +1 88 ASN n +1 89 LEU n +1 90 LEU n +1 91 THR n +1 92 GLN n +1 93 ILE n +1 94 GLY n +1 95 CYS n +1 96 THR n +1 97 LEU n +1 98 ASN n +1 99 PHE n +# +_entity_src_gen.entity_id 1 +_entity_src_gen.pdbx_src_id 1 +_entity_src_gen.pdbx_alt_source_flag sample +_entity_src_gen.pdbx_seq_type ? +_entity_src_gen.pdbx_beg_seq_num ? +_entity_src_gen.pdbx_end_seq_num ? +_entity_src_gen.gene_src_common_name ? +_entity_src_gen.gene_src_genus Lentivirus +_entity_src_gen.pdbx_gene_src_gene POL +_entity_src_gen.gene_src_species ? +_entity_src_gen.gene_src_strain ? +_entity_src_gen.gene_src_tissue ? +_entity_src_gen.gene_src_tissue_fraction ? +_entity_src_gen.gene_src_details ? +_entity_src_gen.pdbx_gene_src_fragment ? +_entity_src_gen.pdbx_gene_src_scientific_name 'Human immunodeficiency virus 1' +_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 11676 +_entity_src_gen.pdbx_gene_src_variant ? +_entity_src_gen.pdbx_gene_src_cell_line ? +_entity_src_gen.pdbx_gene_src_atcc ? +_entity_src_gen.pdbx_gene_src_organ ? +_entity_src_gen.pdbx_gene_src_organelle ? +_entity_src_gen.pdbx_gene_src_cell ? +_entity_src_gen.pdbx_gene_src_cellular_location ? +_entity_src_gen.host_org_common_name ? +_entity_src_gen.pdbx_host_org_scientific_name 'Escherichia coli' +_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 562 +_entity_src_gen.host_org_genus Escherichia +_entity_src_gen.pdbx_host_org_gene ? +_entity_src_gen.pdbx_host_org_organ ? +_entity_src_gen.host_org_species ? +_entity_src_gen.pdbx_host_org_tissue ? +_entity_src_gen.pdbx_host_org_tissue_fraction ? +_entity_src_gen.pdbx_host_org_strain TAP106 +_entity_src_gen.pdbx_host_org_variant ? +_entity_src_gen.pdbx_host_org_cell_line ? +_entity_src_gen.pdbx_host_org_atcc ? +_entity_src_gen.pdbx_host_org_culture_collection ? +_entity_src_gen.pdbx_host_org_cell ? +_entity_src_gen.pdbx_host_org_organelle ? +_entity_src_gen.pdbx_host_org_cellular_location ? +_entity_src_gen.pdbx_host_org_vector_type PLASMID +_entity_src_gen.pdbx_host_org_vector ? +_entity_src_gen.host_org_details ? +_entity_src_gen.expression_system_id ? +_entity_src_gen.plasmid_name pXC34 +_entity_src_gen.plasmid_details ? +_entity_src_gen.pdbx_description ? +# +loop_ +_chem_comp.id +_chem_comp.type +_chem_comp.mon_nstd_flag +_chem_comp.name +_chem_comp.pdbx_synonyms +_chem_comp.formula +_chem_comp.formula_weight +ACT non-polymer . 'ACETATE ION' ? 'C2 H3 O2 -1' 59.044 +ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.093 +ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.209 +ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.118 +ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.103 +CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.158 +GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144 +GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129 +GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067 +HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.162 +HOH non-polymer . WATER ? 'H2 O' 18.015 +ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173 +LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173 +LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195 +MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.211 +PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189 +PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130 +THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.119 +TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.225 +TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.189 +VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.146 +XN3 non-polymer . +;N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE +; +'ANALOGUE OF INDINAVIR DRUG' 'C38 H48 N4 O6' 656.811 +# +loop_ +_pdbx_poly_seq_scheme.asym_id +_pdbx_poly_seq_scheme.entity_id +_pdbx_poly_seq_scheme.seq_id +_pdbx_poly_seq_scheme.mon_id +_pdbx_poly_seq_scheme.ndb_seq_num +_pdbx_poly_seq_scheme.pdb_seq_num +_pdbx_poly_seq_scheme.auth_seq_num +_pdbx_poly_seq_scheme.pdb_mon_id +_pdbx_poly_seq_scheme.auth_mon_id +_pdbx_poly_seq_scheme.pdb_strand_id +_pdbx_poly_seq_scheme.pdb_ins_code +_pdbx_poly_seq_scheme.hetero +A 1 1 PRO 1 1 1 PRO PRO A . n +A 1 2 GLN 2 2 2 GLN GLN A . n +A 1 3 ILE 3 3 3 ILE ILE A . n +A 1 4 THR 4 4 4 THR THR A . n +A 1 5 LEU 5 5 5 LEU LEU A . n +A 1 6 TRP 6 6 6 TRP TRP A . n +A 1 7 LYS 7 7 7 LYS LYS A . n +A 1 8 ARG 8 8 8 ARG ARG A . n +A 1 9 PRO 9 9 9 PRO PRO A . n +A 1 10 LEU 10 10 10 LEU LEU A . n +A 1 11 VAL 11 11 11 VAL VAL A . n +A 1 12 THR 12 12 12 THR THR A . n +A 1 13 ILE 13 13 13 ILE ILE A . n +A 1 14 ARG 14 14 14 ARG ARG A . n +A 1 15 ILE 15 15 15 ILE ILE A . n +A 1 16 GLY 16 16 16 GLY GLY A . n +A 1 17 GLY 17 17 17 GLY GLY A . n +A 1 18 GLN 18 18 18 GLN GLN A . n +A 1 19 LEU 19 19 19 LEU LEU A . n +A 1 20 LYS 20 20 20 LYS LYS A . n +A 1 21 GLU 21 21 21 GLU GLU A . n +A 1 22 ALA 22 22 22 ALA ALA A . n +A 1 23 LEU 23 23 23 LEU LEU A . n +A 1 24 LEU 24 24 24 LEU LEU A . n +A 1 25 ASP 25 25 25 ASP ASP A . n +A 1 26 THR 26 26 26 THR THR A . n +A 1 27 GLY 27 27 27 GLY GLY A . n +A 1 28 ALA 28 28 28 ALA ALA A . n +A 1 29 ASP 29 29 29 ASP ASP A . n +A 1 30 ASP 30 30 30 ASP ASP A . n +A 1 31 THR 31 31 31 THR THR A . n +A 1 32 VAL 32 32 32 VAL VAL A . n +A 1 33 LEU 33 33 33 LEU LEU A . n +A 1 34 GLU 34 34 34 GLU GLU A . n +A 1 35 GLU 35 35 35 GLU GLU A . n +A 1 36 MET 36 36 36 MET MET A . n +A 1 37 ASN 37 37 37 ASN ASN A . n +A 1 38 LEU 38 38 38 LEU LEU A . n +A 1 39 PRO 39 39 39 PRO PRO A . n +A 1 40 GLY 40 40 40 GLY GLY A . n +A 1 41 ARG 41 41 41 ARG ALA A . n +A 1 42 TRP 42 42 42 TRP TRP A . n +A 1 43 LYS 43 43 43 LYS LYS A . n +A 1 44 PRO 44 44 44 PRO PRO A . n +A 1 45 LYS 45 45 45 LYS LYS A . n +A 1 46 MET 46 46 46 MET MET A . n +A 1 47 ILE 47 47 47 ILE ILE A . n +A 1 48 GLY 48 48 48 GLY GLY A . n +A 1 49 GLY 49 49 49 GLY GLY A . n +A 1 50 ILE 50 50 50 ILE ILE A . n +A 1 51 GLY 51 51 51 GLY GLY A . n +A 1 52 GLY 52 52 52 GLY GLY A . n +A 1 53 PHE 53 53 53 PHE PHE A . n +A 1 54 ILE 54 54 54 ILE ILE A . n +A 1 55 LYS 55 55 55 LYS LYS A . n +A 1 56 VAL 56 56 56 VAL VAL A . n +A 1 57 ARG 57 57 57 ARG ARG A . n +A 1 58 GLN 58 58 58 GLN GLN A . n +A 1 59 TYR 59 59 59 TYR TYR A . n +A 1 60 ASP 60 60 60 ASP ASP A . n +A 1 61 GLN 61 61 61 GLN GLN A . n +A 1 62 ILE 62 62 62 ILE ILE A . n +A 1 63 PRO 63 63 63 PRO PRO A . n +A 1 64 ILE 64 64 64 ILE ILE A . n +A 1 65 GLU 65 65 65 GLU GLU A . n +A 1 66 ILE 66 66 66 ILE ILE A . n +A 1 67 CYS 67 67 67 CYS CYS A . n +A 1 68 GLY 68 68 68 GLY GLY A . n +A 1 69 HIS 69 69 69 HIS HIS A . n +A 1 70 LYS 70 70 70 LYS LYS A . n +A 1 71 ALA 71 71 71 ALA ALA A . n +A 1 72 ILE 72 72 72 ILE ILE A . n +A 1 73 GLY 73 73 73 GLY GLY A . n +A 1 74 THR 74 74 74 THR THR A . n +A 1 75 VAL 75 75 75 VAL VAL A . n +A 1 76 LEU 76 76 76 LEU LEU A . n +A 1 77 VAL 77 77 77 VAL VAL A . n +A 1 78 GLY 78 78 78 GLY GLY A . n +A 1 79 PRO 79 79 79 PRO PRO A . n +A 1 80 THR 80 80 80 THR THR A . n +A 1 81 PRO 81 81 81 PRO PRO A . n +A 1 82 THR 82 82 82 THR THR A . n +A 1 83 ASN 83 83 83 ASN ASN A . n +A 1 84 VAL 84 84 84 VAL VAL A . n +A 1 85 ILE 85 85 85 ILE ILE A . n +A 1 86 GLY 86 86 86 GLY GLY A . n +A 1 87 ARG 87 87 87 ARG ARG A . n +A 1 88 ASN 88 88 88 ASN ASN A . n +A 1 89 LEU 89 89 89 LEU LEU A . n +A 1 90 LEU 90 90 90 LEU LEU A . n +A 1 91 THR 91 91 91 THR THR A . n +A 1 92 GLN 92 92 92 GLN GLN A . n +A 1 93 ILE 93 93 93 ILE ILE A . n +A 1 94 GLY 94 94 94 GLY GLY A . n +A 1 95 CYS 95 95 95 CYS CYS A . n +A 1 96 THR 96 96 96 THR THR A . n +A 1 97 LEU 97 97 97 LEU LEU A . n +A 1 98 ASN 98 98 98 ASN ASN A . n +A 1 99 PHE 99 99 99 PHE PHE A . n +B 1 1 PRO 1 1 1 PRO PRO B . n +B 1 2 GLN 2 2 2 GLN GLN B . n +B 1 3 ILE 3 3 3 ILE ILE B . n +B 1 4 THR 4 4 4 THR THR B . n +B 1 5 LEU 5 5 5 LEU LEU B . n +B 1 6 TRP 6 6 6 TRP TRP B . n +B 1 7 LYS 7 7 7 LYS ALA B . n +B 1 8 ARG 8 8 8 ARG ARG B . n +B 1 9 PRO 9 9 9 PRO PRO B . n +B 1 10 LEU 10 10 10 LEU LEU B . n +B 1 11 VAL 11 11 11 VAL VAL B . n +B 1 12 THR 12 12 12 THR THR B . n +B 1 13 ILE 13 13 13 ILE ILE B . n +B 1 14 ARG 14 14 14 ARG ARG B . n +B 1 15 ILE 15 15 15 ILE ILE B . n +B 1 16 GLY 16 16 16 GLY GLY B . n +B 1 17 GLY 17 17 17 GLY GLY B . n +B 1 18 GLN 18 18 18 GLN GLN B . n +B 1 19 LEU 19 19 19 LEU LEU B . n +B 1 20 LYS 20 20 20 LYS LYS B . n +B 1 21 GLU 21 21 21 GLU GLU B . n +B 1 22 ALA 22 22 22 ALA ALA B . n +B 1 23 LEU 23 23 23 LEU LEU B . n +B 1 24 LEU 24 24 24 LEU LEU B . n +B 1 25 ASP 25 25 25 ASP ASP B . n +B 1 26 THR 26 26 26 THR THR B . n +B 1 27 GLY 27 27 27 GLY GLY B . n +B 1 28 ALA 28 28 28 ALA ALA B . n +B 1 29 ASP 29 29 29 ASP ASP B . n +B 1 30 ASP 30 30 30 ASP ASP B . n +B 1 31 THR 31 31 31 THR THR B . n +B 1 32 VAL 32 32 32 VAL VAL B . n +B 1 33 LEU 33 33 33 LEU LEU B . n +B 1 34 GLU 34 34 34 GLU GLU B . n +B 1 35 GLU 35 35 35 GLU GLU B . n +B 1 36 MET 36 36 36 MET MET B . n +B 1 37 ASN 37 37 37 ASN ASN B . n +B 1 38 LEU 38 38 38 LEU LEU B . n +B 1 39 PRO 39 39 39 PRO PRO B . n +B 1 40 GLY 40 40 40 GLY GLY B . n +B 1 41 ARG 41 41 41 ARG ALA B . n +B 1 42 TRP 42 42 42 TRP TRP B . n +B 1 43 LYS 43 43 43 LYS LYS B . n +B 1 44 PRO 44 44 44 PRO PRO B . n +B 1 45 LYS 45 45 45 LYS LYS B . n +B 1 46 MET 46 46 46 MET MET B . n +B 1 47 ILE 47 47 47 ILE ILE B . n +B 1 48 GLY 48 48 48 GLY GLY B . n +B 1 49 GLY 49 49 49 GLY GLY B . n +B 1 50 ILE 50 50 50 ILE ILE B . n +B 1 51 GLY 51 51 51 GLY GLY B . n +B 1 52 GLY 52 52 52 GLY GLY B . n +B 1 53 PHE 53 53 53 PHE PHE B . n +B 1 54 ILE 54 54 54 ILE ILE B . n +B 1 55 LYS 55 55 55 LYS LYS B . n +B 1 56 VAL 56 56 56 VAL VAL B . n +B 1 57 ARG 57 57 57 ARG ARG B . n +B 1 58 GLN 58 58 58 GLN GLN B . n +B 1 59 TYR 59 59 59 TYR TYR B . n +B 1 60 ASP 60 60 60 ASP ASP B . n +B 1 61 GLN 61 61 61 GLN GLN B . n +B 1 62 ILE 62 62 62 ILE ILE B . n +B 1 63 PRO 63 63 63 PRO PRO B . n +B 1 64 ILE 64 64 64 ILE ILE B . n +B 1 65 GLU 65 65 65 GLU GLU B . n +B 1 66 ILE 66 66 66 ILE ILE B . n +B 1 67 CYS 67 67 67 CYS CYS B . n +B 1 68 GLY 68 68 68 GLY GLY B . n +B 1 69 HIS 69 69 69 HIS HIS B . n +B 1 70 LYS 70 70 70 LYS LYS B . n +B 1 71 ALA 71 71 71 ALA ALA B . n +B 1 72 ILE 72 72 72 ILE ILE B . n +B 1 73 GLY 73 73 73 GLY GLY B . n +B 1 74 THR 74 74 74 THR THR B . n +B 1 75 VAL 75 75 75 VAL VAL B . n +B 1 76 LEU 76 76 76 LEU LEU B . n +B 1 77 VAL 77 77 77 VAL VAL B . n +B 1 78 GLY 78 78 78 GLY GLY B . n +B 1 79 PRO 79 79 79 PRO PRO B . n +B 1 80 THR 80 80 80 THR THR B . n +B 1 81 PRO 81 81 81 PRO PRO B . n +B 1 82 THR 82 82 82 THR THR B . n +B 1 83 ASN 83 83 83 ASN ASN B . n +B 1 84 VAL 84 84 84 VAL VAL B . n +B 1 85 ILE 85 85 85 ILE ILE B . n +B 1 86 GLY 86 86 86 GLY GLY B . n +B 1 87 ARG 87 87 87 ARG ARG B . n +B 1 88 ASN 88 88 88 ASN ASN B . n +B 1 89 LEU 89 89 89 LEU LEU B . n +B 1 90 LEU 90 90 90 LEU LEU B . n +B 1 91 THR 91 91 91 THR THR B . n +B 1 92 GLN 92 92 92 GLN GLN B . n +B 1 93 ILE 93 93 93 ILE ILE B . n +B 1 94 GLY 94 94 94 GLY GLY B . n +B 1 95 CYS 95 95 95 CYS CYS B . n +B 1 96 THR 96 96 96 THR THR B . n +B 1 97 LEU 97 97 97 LEU LEU B . n +B 1 98 ASN 98 98 98 ASN ASN B . n +B 1 99 PHE 99 99 99 PHE PHE B . n +# +loop_ +_pdbx_nonpoly_scheme.asym_id +_pdbx_nonpoly_scheme.entity_id +_pdbx_nonpoly_scheme.mon_id +_pdbx_nonpoly_scheme.ndb_seq_num +_pdbx_nonpoly_scheme.pdb_seq_num +_pdbx_nonpoly_scheme.auth_seq_num +_pdbx_nonpoly_scheme.pdb_mon_id +_pdbx_nonpoly_scheme.auth_mon_id +_pdbx_nonpoly_scheme.pdb_strand_id +_pdbx_nonpoly_scheme.pdb_ins_code +C 2 ACT 1 500 500 ACT ACT A . +D 2 ACT 1 501 501 ACT ACT A . +E 2 ACT 1 502 502 ACT ACT A . +F 2 ACT 1 503 503 ACT ACT A . +G 2 ACT 1 506 506 ACT ACT A . +H 2 ACT 1 509 509 ACT ACT A . +I 2 ACT 1 505 505 ACT ACT B . +J 2 ACT 1 507 507 ACT ACT B . +K 2 ACT 1 508 508 ACT ACT B . +L 3 XN3 1 807 807 XN3 XN3 B . +M 4 HOH 1 510 1 HOH HOH A . +M 4 HOH 2 511 2 HOH HOH A . +M 4 HOH 3 512 3 HOH HOH A . +M 4 HOH 4 513 4 HOH HOH A . +M 4 HOH 5 514 13 HOH HOH A . +M 4 HOH 6 515 14 HOH HOH A . +M 4 HOH 7 516 18 HOH HOH A . +M 4 HOH 8 517 19 HOH HOH A . +M 4 HOH 9 518 20 HOH HOH A . +M 4 HOH 10 519 21 HOH HOH A . +M 4 HOH 11 520 22 HOH HOH A . +M 4 HOH 12 521 23 HOH HOH A . +M 4 HOH 13 522 25 HOH HOH A . +M 4 HOH 14 523 34 HOH HOH A . +M 4 HOH 15 524 36 HOH HOH A . +M 4 HOH 16 525 37 HOH HOH A . +M 4 HOH 17 526 38 HOH HOH A . +M 4 HOH 18 527 46 HOH HOH A . +M 4 HOH 19 528 50 HOH HOH A . +M 4 HOH 20 529 52 HOH HOH A . +M 4 HOH 21 530 53 HOH HOH A . +M 4 HOH 22 531 54 HOH HOH A . +M 4 HOH 23 532 55 HOH HOH A . +M 4 HOH 24 533 58 HOH HOH A . +M 4 HOH 25 534 59 HOH HOH A . +M 4 HOH 26 535 60 HOH HOH A . +M 4 HOH 27 536 61 HOH HOH A . +M 4 HOH 28 537 63 HOH HOH A . +M 4 HOH 29 538 65 HOH HOH A . +M 4 HOH 30 539 66 HOH HOH A . +M 4 HOH 31 540 68 HOH HOH A . +M 4 HOH 32 541 70 HOH HOH A . +M 4 HOH 33 542 71 HOH HOH A . +M 4 HOH 34 543 72 HOH HOH A . +M 4 HOH 35 544 73 HOH HOH A . +M 4 HOH 36 545 76 HOH HOH A . +M 4 HOH 37 546 92 HOH HOH A . +M 4 HOH 38 547 94 HOH HOH A . +M 4 HOH 39 548 97 HOH HOH A . +M 4 HOH 40 549 98 HOH HOH A . +M 4 HOH 41 550 100 HOH HOH A . +M 4 HOH 42 551 101 HOH HOH A . +M 4 HOH 43 552 102 HOH HOH A . +M 4 HOH 44 553 103 HOH HOH A . +M 4 HOH 45 554 104 HOH HOH A . +M 4 HOH 46 555 105 HOH HOH A . +M 4 HOH 47 556 106 HOH HOH A . +M 4 HOH 48 557 107 HOH HOH A . +M 4 HOH 49 558 108 HOH HOH A . +M 4 HOH 50 559 109 HOH HOH A . +M 4 HOH 51 560 110 HOH HOH A . +M 4 HOH 52 561 116 HOH HOH A . +M 4 HOH 53 562 120 HOH HOH A . +M 4 HOH 54 563 123 HOH HOH A . +M 4 HOH 55 564 124 HOH HOH A . +M 4 HOH 56 565 127 HOH HOH A . +M 4 HOH 57 566 128 HOH HOH A . +M 4 HOH 58 567 131 HOH HOH A . +N 4 HOH 1 808 5 HOH HOH B . +N 4 HOH 2 809 6 HOH HOH B . +N 4 HOH 3 810 7 HOH HOH B . +N 4 HOH 4 811 8 HOH HOH B . +N 4 HOH 5 812 9 HOH HOH B . +N 4 HOH 6 813 10 HOH HOH B . +N 4 HOH 7 814 12 HOH HOH B . +N 4 HOH 8 815 16 HOH HOH B . +N 4 HOH 9 816 27 HOH HOH B . +N 4 HOH 10 817 29 HOH HOH B . +N 4 HOH 11 818 31 HOH HOH B . +N 4 HOH 12 819 33 HOH HOH B . +N 4 HOH 13 820 35 HOH HOH B . +N 4 HOH 14 821 39 HOH HOH B . +N 4 HOH 15 822 41 HOH HOH B . +N 4 HOH 16 823 42 HOH HOH B . +N 4 HOH 17 824 43 HOH HOH B . +N 4 HOH 18 825 44 HOH HOH B . +N 4 HOH 19 826 47 HOH HOH B . +N 4 HOH 20 827 48 HOH HOH B . +N 4 HOH 21 828 49 HOH HOH B . +N 4 HOH 22 829 56 HOH HOH B . +N 4 HOH 23 830 57 HOH HOH B . +N 4 HOH 24 831 64 HOH HOH B . +N 4 HOH 25 832 67 HOH HOH B . +N 4 HOH 26 833 69 HOH HOH B . +N 4 HOH 27 834 75 HOH HOH B . +N 4 HOH 28 835 78 HOH HOH B . +N 4 HOH 29 836 79 HOH HOH B . +N 4 HOH 30 837 80 HOH HOH B . +N 4 HOH 31 838 81 HOH HOH B . +N 4 HOH 32 839 82 HOH HOH B . +N 4 HOH 33 840 83 HOH HOH B . +N 4 HOH 34 841 85 HOH HOH B . +N 4 HOH 35 842 86 HOH HOH B . +N 4 HOH 36 843 87 HOH HOH B . +N 4 HOH 37 844 88 HOH HOH B . +N 4 HOH 38 845 89 HOH HOH B . +N 4 HOH 39 846 91 HOH HOH B . +N 4 HOH 40 847 93 HOH HOH B . +N 4 HOH 41 848 95 HOH HOH B . +N 4 HOH 42 849 96 HOH HOH B . +N 4 HOH 43 850 99 HOH HOH B . +N 4 HOH 44 851 111 HOH HOH B . +N 4 HOH 45 852 112 HOH HOH B . +N 4 HOH 46 853 114 HOH HOH B . +N 4 HOH 47 854 117 HOH HOH B . +N 4 HOH 48 855 118 HOH HOH B . +N 4 HOH 49 856 121 HOH HOH B . +N 4 HOH 50 857 122 HOH HOH B . +N 4 HOH 51 858 125 HOH HOH B . +N 4 HOH 52 859 126 HOH HOH B . +N 4 HOH 53 860 129 HOH HOH B . +N 4 HOH 54 861 130 HOH HOH B . +N 4 HOH 55 862 132 HOH HOH B . +N 4 HOH 56 863 133 HOH HOH B . +N 4 HOH 57 864 134 HOH HOH B . +N 4 HOH 58 865 135 HOH HOH B . +N 4 HOH 59 866 136 HOH HOH B . +N 4 HOH 60 867 137 HOH HOH B . +# +loop_ +_pdbx_unobs_or_zero_occ_atoms.id +_pdbx_unobs_or_zero_occ_atoms.PDB_model_num +_pdbx_unobs_or_zero_occ_atoms.polymer_flag +_pdbx_unobs_or_zero_occ_atoms.occupancy_flag +_pdbx_unobs_or_zero_occ_atoms.auth_asym_id +_pdbx_unobs_or_zero_occ_atoms.auth_comp_id +_pdbx_unobs_or_zero_occ_atoms.auth_seq_id +_pdbx_unobs_or_zero_occ_atoms.PDB_ins_code +_pdbx_unobs_or_zero_occ_atoms.auth_atom_id +_pdbx_unobs_or_zero_occ_atoms.label_alt_id +_pdbx_unobs_or_zero_occ_atoms.label_asym_id +_pdbx_unobs_or_zero_occ_atoms.label_comp_id +_pdbx_unobs_or_zero_occ_atoms.label_seq_id +_pdbx_unobs_or_zero_occ_atoms.label_atom_id +1 1 Y 1 A ARG 41 ? CG ? A ARG 41 CG +2 1 Y 1 A ARG 41 ? CD ? A ARG 41 CD +3 1 Y 1 A ARG 41 ? NE ? A ARG 41 NE +4 1 Y 1 A ARG 41 ? CZ ? A ARG 41 CZ +5 1 Y 1 A ARG 41 ? NH1 ? A ARG 41 NH1 +6 1 Y 1 A ARG 41 ? NH2 ? A ARG 41 NH2 +7 1 Y 1 B LYS 7 ? CG ? B LYS 7 CG +8 1 Y 1 B LYS 7 ? CD ? B LYS 7 CD +9 1 Y 1 B LYS 7 ? CE ? B LYS 7 CE +10 1 Y 1 B LYS 7 ? NZ ? B LYS 7 NZ +11 1 Y 1 B ARG 41 ? CG ? B ARG 41 CG +12 1 Y 1 B ARG 41 ? CD ? B ARG 41 CD +13 1 Y 1 B ARG 41 ? NE ? B ARG 41 NE +14 1 Y 1 B ARG 41 ? CZ ? B ARG 41 CZ +15 1 Y 1 B ARG 41 ? NH1 ? B ARG 41 NH1 +16 1 Y 1 B ARG 41 ? NH2 ? B ARG 41 NH2 +17 1 Y 0 B LYS 43 ? CD ? B LYS 43 CD +18 1 Y 0 B LYS 43 ? CE ? B LYS 43 CE +19 1 Y 0 B LYS 43 ? NZ ? B LYS 43 NZ +20 1 Y 0 B LYS 45 ? CD ? B LYS 45 CD +21 1 Y 0 B LYS 45 ? CE ? B LYS 45 CE +22 1 Y 0 B LYS 45 ? NZ ? B LYS 45 NZ +23 1 Y 0 B LYS 70 ? NZ ? B LYS 70 NZ +# +loop_ +_software.name +_software.classification +_software.version +_software.citation_id +_software.pdbx_ordinal +CNS refinement . ? 1 +DENZO 'data reduction' . ? 2 +SCALEPACK 'data scaling' . ? 3 +CNS phasing . ? 4 +# +_cell.entry_id 1K6P +_cell.length_a 51.020 +_cell.length_b 58.950 +_cell.length_c 61.590 +_cell.angle_alpha 90.00 +_cell.angle_beta 90.00 +_cell.angle_gamma 90.00 +_cell.Z_PDB 8 +_cell.pdbx_unique_axis ? +# +_symmetry.entry_id 1K6P +_symmetry.space_group_name_H-M 'P 21 21 21' +_symmetry.pdbx_full_space_group_name_H-M ? +_symmetry.cell_setting ? +_symmetry.Int_Tables_number 19 +# +_exptl.entry_id 1K6P +_exptl.method 'X-RAY DIFFRACTION' +_exptl.crystals_number 1 +# +_exptl_crystal.id 1 +_exptl_crystal.density_meas ? +_exptl_crystal.density_Matthews 2.14 +_exptl_crystal.density_percent_sol 42.42 +_exptl_crystal.description ? +# +_exptl_crystal_grow.crystal_id 1 +_exptl_crystal_grow.method 'VAPOR DIFFUSION, HANGING DROP' +_exptl_crystal_grow.temp 298 +_exptl_crystal_grow.temp_details ? +_exptl_crystal_grow.pH 6.2 +_exptl_crystal_grow.pdbx_details +'SODIUM PHOSPHATE, SODIUM CITRATE, AMMONIUM SULPHATE, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K' +_exptl_crystal_grow.pdbx_pH_range . +# +_diffrn.id 1 +_diffrn.ambient_temp 298.0 +_diffrn.ambient_temp_details ? +_diffrn.crystal_id 1 +# +_diffrn_detector.diffrn_id 1 +_diffrn_detector.detector 'IMAGE PLATE' +_diffrn_detector.type 'RIGAKU RAXIS IV' +_diffrn_detector.pdbx_collection_date 2000-02-28 +_diffrn_detector.details MIRRORS +# +_diffrn_radiation.diffrn_id 1 +_diffrn_radiation.wavelength_id 1 +_diffrn_radiation.pdbx_monochromatic_or_laue_m_l M +_diffrn_radiation.monochromator 'YALE MIRRORS' +_diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' +_diffrn_radiation.pdbx_scattering_type x-ray +# +_diffrn_radiation_wavelength.id 1 +_diffrn_radiation_wavelength.wavelength 1.5418 +_diffrn_radiation_wavelength.wt 1.0 +# +_diffrn_source.diffrn_id 1 +_diffrn_source.source 'ROTATING ANODE' +_diffrn_source.type RIGAKU +_diffrn_source.pdbx_synchrotron_site ? +_diffrn_source.pdbx_synchrotron_beamline ? +_diffrn_source.pdbx_wavelength 1.5418 +_diffrn_source.pdbx_wavelength_list 1.5418 +# +_reflns.entry_id 1K6P +_reflns.observed_criterion_sigma_I 0 +_reflns.observed_criterion_sigma_F 0 +_reflns.d_resolution_low 27 +_reflns.d_resolution_high 2.200 +_reflns.number_obs 31972 +_reflns.number_all 31972 +_reflns.percent_possible_obs 91.4 +_reflns.pdbx_Rmerge_I_obs 0.0820000 +_reflns.pdbx_Rsym_value ? +_reflns.pdbx_netI_over_sigmaI 6.2 +_reflns.B_iso_Wilson_estimate ? +_reflns.pdbx_redundancy 4 +_reflns.R_free_details ? +_reflns.limit_h_max ? +_reflns.limit_h_min ? +_reflns.limit_k_max ? +_reflns.limit_k_min ? +_reflns.limit_l_max ? +_reflns.limit_l_min ? +_reflns.observed_criterion_F_max ? +_reflns.observed_criterion_F_min ? +_reflns.pdbx_diffrn_id 1 +_reflns.pdbx_ordinal 1 +# +_refine.entry_id 1K6P +_refine.ls_number_reflns_obs 31972 +_refine.ls_number_reflns_all 31972 +_refine.pdbx_ls_sigma_I ? +_refine.pdbx_ls_sigma_F 0.000 +_refine.pdbx_data_cutoff_high_absF ? +_refine.pdbx_data_cutoff_low_absF ? +_refine.ls_d_res_low 27 +_refine.ls_d_res_high 2.20 +_refine.ls_percent_reflns_obs 91.4 +_refine.ls_R_factor_obs 0.1830000 +_refine.ls_R_factor_all ? +_refine.ls_R_factor_R_work 0.1830000 +_refine.ls_R_factor_R_free 0.2300000 +_refine.ls_R_factor_R_free_error ? +_refine.ls_R_factor_R_free_error_details ? +_refine.ls_percent_reflns_R_free 10.0 +_refine.ls_number_reflns_R_free 3197 +_refine.ls_number_parameters ? +_refine.ls_number_restraints ? +_refine.occupancy_min ? +_refine.occupancy_max ? +_refine.B_iso_mean ? +_refine.aniso_B[1][1] ? +_refine.aniso_B[2][2] ? +_refine.aniso_B[3][3] ? +_refine.aniso_B[1][2] ? +_refine.aniso_B[1][3] ? +_refine.aniso_B[2][3] ? +_refine.solvent_model_details ? +_refine.solvent_model_param_ksol ? +_refine.solvent_model_param_bsol ? +_refine.pdbx_ls_cross_valid_method THROUGHOUT +_refine.details ? +_refine.pdbx_starting_model UNPUBLISHED +_refine.pdbx_method_to_determine_struct 'FOURIER SYNTHESIS' +_refine.pdbx_isotropic_thermal_model RESTRAINED +_refine.pdbx_stereochemistry_target_values 'ENGH & HUBER' +_refine.pdbx_stereochem_target_val_spec_case ? +_refine.pdbx_R_Free_selection_details 'RANDOM R VALUE' +_refine.pdbx_overall_ESU_R_Free ? +_refine.overall_SU_B ? +_refine.ls_redundancy_reflns_obs ? +_refine.B_iso_min ? +_refine.B_iso_max ? +_refine.correlation_coeff_Fo_to_Fc ? +_refine.overall_SU_R_Cruickshank_DPI ? +_refine.overall_SU_R_free ? +_refine.overall_SU_ML ? +_refine.pdbx_overall_ESU_R ? +_refine.pdbx_data_cutoff_high_rms_absF ? +_refine.correlation_coeff_Fo_to_Fc_free ? +_refine.pdbx_solvent_vdw_probe_radii ? +_refine.pdbx_solvent_ion_probe_radii ? +_refine.pdbx_solvent_shrinkage_radii ? +_refine.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine.pdbx_diffrn_id 1 +_refine.pdbx_TLS_residual_ADP_flag ? +_refine.pdbx_overall_phase_error ? +_refine.pdbx_overall_SU_R_free_Cruickshank_DPI ? +_refine.pdbx_overall_SU_R_Blow_DPI ? +_refine.pdbx_overall_SU_R_free_Blow_DPI ? +# +_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine_hist.cycle_id LAST +_refine_hist.pdbx_number_atoms_protein 1558 +_refine_hist.pdbx_number_atoms_nucleic_acid 0 +_refine_hist.pdbx_number_atoms_ligand 84 +_refine_hist.number_atoms_solvent 118 +_refine_hist.number_atoms_total 1760 +_refine_hist.d_res_high 2.20 +_refine_hist.d_res_low 27 +# +loop_ +_refine_ls_restr.type +_refine_ls_restr.dev_ideal +_refine_ls_restr.dev_ideal_target +_refine_ls_restr.weight +_refine_ls_restr.number +_refine_ls_restr.pdbx_refine_id +_refine_ls_restr.pdbx_restraint_function +c_bond_d 0.006 ? ? ? 'X-RAY DIFFRACTION' ? +c_bond_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? +c_bond_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +c_angle_d ? ? ? ? 'X-RAY DIFFRACTION' ? +c_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? +c_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +c_angle_deg 1.3 ? ? ? 'X-RAY DIFFRACTION' ? +c_angle_deg_na ? ? ? ? 'X-RAY DIFFRACTION' ? +c_angle_deg_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +c_dihedral_angle_d 26.4 ? ? ? 'X-RAY DIFFRACTION' ? +c_dihedral_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? +c_dihedral_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +c_improper_angle_d 0.9 ? ? ? 'X-RAY DIFFRACTION' ? +c_improper_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? +c_improper_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +c_mcbond_it ? ? ? ? 'X-RAY DIFFRACTION' ? +c_mcangle_it ? ? ? ? 'X-RAY DIFFRACTION' ? +c_scbond_it ? ? ? ? 'X-RAY DIFFRACTION' ? +c_scangle_it ? ? ? ? 'X-RAY DIFFRACTION' ? +# +loop_ +_pdbx_xplor_file.serial_no +_pdbx_xplor_file.param_file +_pdbx_xplor_file.topol_file +_pdbx_xplor_file.pdbx_refine_id +1 PROTEIN_REP.PARAM PROTEIN.TOP 'X-RAY DIFFRACTION' +2 WATER_REP.PARAM WATER.TOP 'X-RAY DIFFRACTION' +3 807-29-4.PARAM 807-29-4.TOP 'X-RAY DIFFRACTION' +4 ACE.PARAM ACE.TOP 'X-RAY DIFFRACTION' +# +_database_PDB_matrix.entry_id 1K6P +_database_PDB_matrix.origx[1][1] 1.000000 +_database_PDB_matrix.origx[1][2] 0.000000 +_database_PDB_matrix.origx[1][3] 0.000000 +_database_PDB_matrix.origx[2][1] 0.000000 +_database_PDB_matrix.origx[2][2] 1.000000 +_database_PDB_matrix.origx[2][3] 0.000000 +_database_PDB_matrix.origx[3][1] 0.000000 +_database_PDB_matrix.origx[3][2] 0.000000 +_database_PDB_matrix.origx[3][3] 1.000000 +_database_PDB_matrix.origx_vector[1] 0.00000 +_database_PDB_matrix.origx_vector[2] 0.00000 +_database_PDB_matrix.origx_vector[3] 0.00000 +# +_struct.entry_id 1K6P +_struct.title 'LACK OF SYNERGY FOR INHIBITORS TARGETING A MULTI-DRUG RESISTANT HIV-1 PROTEASE' +_struct.pdbx_model_details ? +_struct.pdbx_CASP_flag ? +_struct.pdbx_model_type_details ? +# +_struct_keywords.entry_id 1K6P +_struct_keywords.pdbx_keywords HYDROLASE +_struct_keywords.text 'INDINAVIR, INHIBITOR RECOGNITION, DRUG RESISTANCE, HIV-1 PROTEASE, HYDROLASE' +# +loop_ +_struct_asym.id +_struct_asym.pdbx_blank_PDB_chainid_flag +_struct_asym.pdbx_modified +_struct_asym.entity_id +_struct_asym.details +A N N 1 ? +B N N 1 ? +C N N 2 ? +D N N 2 ? +E N N 2 ? +F N N 2 ? +G N N 2 ? +H N N 2 ? +I N N 2 ? +J N N 2 ? +K N N 2 ? +L N N 3 ? +M N N 4 ? +N N N 4 ? +# +_struct_ref.id 1 +_struct_ref.db_name UNP +_struct_ref.db_code POL_HV1Y2 +_struct_ref.entity_id 1 +_struct_ref.pdbx_seq_one_letter_code +;FFREDLAFPQGKARKFSSEQTRANSPIRRERQVWRRDNNSLSEAGADRQGTVSFSFPQITLWQRPLVTIKIGGQLKEALL +DTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF +; +_struct_ref.pdbx_align_begin 1 +_struct_ref.pdbx_db_accession P35963 +_struct_ref.pdbx_db_isoform ? +# +loop_ +_struct_ref_seq.align_id +_struct_ref_seq.ref_id +_struct_ref_seq.pdbx_PDB_id_code +_struct_ref_seq.pdbx_strand_id +_struct_ref_seq.seq_align_beg +_struct_ref_seq.pdbx_seq_align_beg_ins_code +_struct_ref_seq.seq_align_end +_struct_ref_seq.pdbx_seq_align_end_ins_code +_struct_ref_seq.pdbx_db_accession +_struct_ref_seq.db_align_beg +_struct_ref_seq.pdbx_db_align_beg_ins_code +_struct_ref_seq.db_align_end +_struct_ref_seq.pdbx_db_align_end_ins_code +_struct_ref_seq.pdbx_auth_seq_align_beg +_struct_ref_seq.pdbx_auth_seq_align_end +1 1 1K6P A 1 ? 99 ? P35963 57 ? 155 ? 1 99 +2 1 1K6P B 1 ? 99 ? P35963 57 ? 155 ? 1 99 +# +loop_ +_struct_ref_seq_dif.align_id +_struct_ref_seq_dif.pdbx_pdb_id_code +_struct_ref_seq_dif.mon_id +_struct_ref_seq_dif.pdbx_pdb_strand_id +_struct_ref_seq_dif.seq_num +_struct_ref_seq_dif.pdbx_pdb_ins_code +_struct_ref_seq_dif.pdbx_seq_db_name +_struct_ref_seq_dif.pdbx_seq_db_accession_code +_struct_ref_seq_dif.db_mon_id +_struct_ref_seq_dif.pdbx_seq_db_seq_num +_struct_ref_seq_dif.details +_struct_ref_seq_dif.pdbx_auth_seq_num +_struct_ref_seq_dif.pdbx_ordinal +1 1K6P LYS A 7 ? UNP P35963 GLN 63 'engineered mutation' 7 1 +1 1K6P ARG A 14 ? UNP P35963 LYS 70 'engineered mutation' 14 2 +1 1K6P THR A 82 ? UNP P35963 VAL 138 'engineered mutation' 82 3 +1 1K6P VAL A 84 ? UNP P35963 ILE 140 'engineered mutation' 84 4 +2 1K6P LYS B 7 ? UNP P35963 GLN 63 'engineered mutation' 7 5 +2 1K6P ARG B 14 ? UNP P35963 LYS 70 'engineered mutation' 14 6 +2 1K6P THR B 82 ? UNP P35963 VAL 138 'engineered mutation' 82 7 +2 1K6P VAL B 84 ? UNP P35963 ILE 140 'engineered mutation' 84 8 +# +_pdbx_struct_assembly.id 1 +_pdbx_struct_assembly.details author_and_software_defined_assembly +_pdbx_struct_assembly.method_details PISA +_pdbx_struct_assembly.oligomeric_details dimeric +_pdbx_struct_assembly.oligomeric_count 2 +# +loop_ +_pdbx_struct_assembly_prop.biol_id +_pdbx_struct_assembly_prop.type +_pdbx_struct_assembly_prop.value +_pdbx_struct_assembly_prop.details +1 'ABSA (A^2)' 6550 ? +1 MORE -21 ? +1 'SSA (A^2)' 9310 ? +# +_pdbx_struct_assembly_gen.assembly_id 1 +_pdbx_struct_assembly_gen.oper_expression 1 +_pdbx_struct_assembly_gen.asym_id_list A,B,C,D,E,F,G,H,I,J,K,L,M,N +# +_pdbx_struct_oper_list.id 1 +_pdbx_struct_oper_list.type 'identity operation' +_pdbx_struct_oper_list.name 1_555 +_pdbx_struct_oper_list.symmetry_operation x,y,z +_pdbx_struct_oper_list.matrix[1][1] 1.0000000000 +_pdbx_struct_oper_list.matrix[1][2] 0.0000000000 +_pdbx_struct_oper_list.matrix[1][3] 0.0000000000 +_pdbx_struct_oper_list.vector[1] 0.0000000000 +_pdbx_struct_oper_list.matrix[2][1] 0.0000000000 +_pdbx_struct_oper_list.matrix[2][2] 1.0000000000 +_pdbx_struct_oper_list.matrix[2][3] 0.0000000000 +_pdbx_struct_oper_list.vector[2] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][1] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][2] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][3] 1.0000000000 +_pdbx_struct_oper_list.vector[3] 0.0000000000 +# +_struct_biol.id 1 +_struct_biol.pdbx_parent_biol_id ? +_struct_biol.details ? +# +loop_ +_struct_conf.conf_type_id +_struct_conf.id +_struct_conf.pdbx_PDB_helix_id +_struct_conf.beg_label_comp_id +_struct_conf.beg_label_asym_id +_struct_conf.beg_label_seq_id +_struct_conf.pdbx_beg_PDB_ins_code +_struct_conf.end_label_comp_id +_struct_conf.end_label_asym_id +_struct_conf.end_label_seq_id +_struct_conf.pdbx_end_PDB_ins_code +_struct_conf.beg_auth_comp_id +_struct_conf.beg_auth_asym_id +_struct_conf.beg_auth_seq_id +_struct_conf.end_auth_comp_id +_struct_conf.end_auth_asym_id +_struct_conf.end_auth_seq_id +_struct_conf.pdbx_PDB_helix_class +_struct_conf.details +_struct_conf.pdbx_PDB_helix_length +HELX_P HELX_P1 1 GLY A 86 ? THR A 91 ? GLY A 86 THR A 91 1 ? 6 +HELX_P HELX_P2 2 GLY B 86 ? THR B 91 ? GLY B 86 THR B 91 1 ? 6 +# +_struct_conf_type.id HELX_P +_struct_conf_type.criteria ? +_struct_conf_type.reference ? +# +loop_ +_struct_sheet.id +_struct_sheet.type +_struct_sheet.number_strands +_struct_sheet.details +A ? 4 ? +B ? 8 ? +C ? 8 ? +# +loop_ +_struct_sheet_order.sheet_id +_struct_sheet_order.range_id_1 +_struct_sheet_order.range_id_2 +_struct_sheet_order.offset +_struct_sheet_order.sense +A 1 2 ? anti-parallel +A 2 3 ? anti-parallel +A 3 4 ? anti-parallel +B 1 2 ? anti-parallel +B 2 3 ? anti-parallel +B 3 4 ? anti-parallel +B 4 5 ? parallel +B 5 6 ? anti-parallel +B 6 7 ? parallel +B 7 8 ? anti-parallel +C 1 2 ? anti-parallel +C 2 3 ? anti-parallel +C 3 4 ? anti-parallel +C 4 5 ? parallel +C 5 6 ? anti-parallel +C 6 7 ? parallel +C 7 8 ? anti-parallel +# +loop_ +_struct_sheet_range.sheet_id +_struct_sheet_range.id +_struct_sheet_range.beg_label_comp_id +_struct_sheet_range.beg_label_asym_id +_struct_sheet_range.beg_label_seq_id +_struct_sheet_range.pdbx_beg_PDB_ins_code +_struct_sheet_range.end_label_comp_id +_struct_sheet_range.end_label_asym_id +_struct_sheet_range.end_label_seq_id +_struct_sheet_range.pdbx_end_PDB_ins_code +_struct_sheet_range.beg_auth_comp_id +_struct_sheet_range.beg_auth_asym_id +_struct_sheet_range.beg_auth_seq_id +_struct_sheet_range.end_auth_comp_id +_struct_sheet_range.end_auth_asym_id +_struct_sheet_range.end_auth_seq_id +A 1 GLN A 2 ? THR A 4 ? GLN A 2 THR A 4 +A 2 THR B 96 ? ASN B 98 ? THR B 96 ASN B 98 +A 3 THR A 96 ? ASN A 98 ? THR A 96 ASN A 98 +A 4 GLN B 2 ? ILE B 3 ? GLN B 2 ILE B 3 +B 1 LYS A 43 ? GLY A 49 ? LYS A 43 GLY A 49 +B 2 GLY A 52 ? ILE A 66 ? GLY A 52 ILE A 66 +B 3 LEU A 10 ? ILE A 15 ? LEU A 10 ILE A 15 +B 4 GLN A 18 ? LEU A 24 ? GLN A 18 LEU A 24 +B 5 VAL A 84 ? ILE A 85 ? VAL A 84 ILE A 85 +B 6 VAL A 32 ? GLU A 34 ? VAL A 32 GLU A 34 +B 7 HIS A 69 ? GLY A 78 ? HIS A 69 GLY A 78 +B 8 GLY A 52 ? ILE A 66 ? GLY A 52 ILE A 66 +C 1 LYS B 43 ? GLY B 48 ? LYS B 43 GLY B 48 +C 2 PHE B 53 ? ILE B 66 ? PHE B 53 ILE B 66 +C 3 LEU B 10 ? ILE B 15 ? LEU B 10 ILE B 15 +C 4 GLN B 18 ? LEU B 24 ? GLN B 18 LEU B 24 +C 5 VAL B 84 ? ILE B 85 ? VAL B 84 ILE B 85 +C 6 VAL B 32 ? LEU B 33 ? VAL B 32 LEU B 33 +C 7 HIS B 69 ? VAL B 77 ? HIS B 69 VAL B 77 +C 8 PHE B 53 ? ILE B 66 ? PHE B 53 ILE B 66 +# +loop_ +_pdbx_struct_sheet_hbond.sheet_id +_pdbx_struct_sheet_hbond.range_id_1 +_pdbx_struct_sheet_hbond.range_id_2 +_pdbx_struct_sheet_hbond.range_1_label_atom_id +_pdbx_struct_sheet_hbond.range_1_label_comp_id +_pdbx_struct_sheet_hbond.range_1_label_asym_id +_pdbx_struct_sheet_hbond.range_1_label_seq_id +_pdbx_struct_sheet_hbond.range_1_PDB_ins_code +_pdbx_struct_sheet_hbond.range_1_auth_atom_id +_pdbx_struct_sheet_hbond.range_1_auth_comp_id +_pdbx_struct_sheet_hbond.range_1_auth_asym_id +_pdbx_struct_sheet_hbond.range_1_auth_seq_id +_pdbx_struct_sheet_hbond.range_2_label_atom_id +_pdbx_struct_sheet_hbond.range_2_label_comp_id +_pdbx_struct_sheet_hbond.range_2_label_asym_id +_pdbx_struct_sheet_hbond.range_2_label_seq_id +_pdbx_struct_sheet_hbond.range_2_PDB_ins_code +_pdbx_struct_sheet_hbond.range_2_auth_atom_id +_pdbx_struct_sheet_hbond.range_2_auth_comp_id +_pdbx_struct_sheet_hbond.range_2_auth_asym_id +_pdbx_struct_sheet_hbond.range_2_auth_seq_id +A 1 2 N ILE A 3 ? N ILE A 3 O LEU B 97 ? O LEU B 97 +A 2 3 O ASN B 98 ? O ASN B 98 N THR A 96 ? N THR A 96 +A 3 4 O LEU A 97 ? O LEU A 97 N ILE B 3 ? N ILE B 3 +B 1 2 N GLY A 49 ? N GLY A 49 O GLY A 52 ? O GLY A 52 +B 2 3 N GLU A 65 ? N GLU A 65 O ARG A 14 ? O ARG A 14 +B 3 4 N ILE A 15 ? N ILE A 15 O GLN A 18 ? O GLN A 18 +B 4 5 O LEU A 23 ? O LEU A 23 N ILE A 85 ? N ILE A 85 +B 5 6 N VAL A 84 ? N VAL A 84 O VAL A 32 ? O VAL A 32 +B 6 7 N LEU A 33 ? N LEU A 33 O LEU A 76 ? O LEU A 76 +B 7 8 O VAL A 77 ? O VAL A 77 N ARG A 57 ? N ARG A 57 +C 1 2 O ILE B 47 ? O ILE B 47 N ILE B 54 ? N ILE B 54 +C 2 3 N GLU B 65 ? N GLU B 65 O ARG B 14 ? O ARG B 14 +C 3 4 N ILE B 15 ? N ILE B 15 O GLN B 18 ? O GLN B 18 +C 4 5 O LEU B 23 ? O LEU B 23 N ILE B 85 ? N ILE B 85 +C 5 6 N VAL B 84 ? N VAL B 84 O VAL B 32 ? O VAL B 32 +C 6 7 N LEU B 33 ? N LEU B 33 O LEU B 76 ? O LEU B 76 +C 7 8 O VAL B 77 ? O VAL B 77 N ARG B 57 ? N ARG B 57 +# +loop_ +_struct_site.id +_struct_site.pdbx_evidence_code +_struct_site.pdbx_auth_asym_id +_struct_site.pdbx_auth_comp_id +_struct_site.pdbx_auth_seq_id +_struct_site.pdbx_auth_ins_code +_struct_site.pdbx_num_residues +_struct_site.details +AC1 Software A ACT 500 ? 5 'BINDING SITE FOR RESIDUE ACT A 500' +AC2 Software A ACT 501 ? 3 'BINDING SITE FOR RESIDUE ACT A 501' +AC3 Software A ACT 502 ? 2 'BINDING SITE FOR RESIDUE ACT A 502' +AC4 Software A ACT 503 ? 3 'BINDING SITE FOR RESIDUE ACT A 503' +AC5 Software B ACT 505 ? 6 'BINDING SITE FOR RESIDUE ACT B 505' +AC6 Software A ACT 506 ? 6 'BINDING SITE FOR RESIDUE ACT A 506' +AC7 Software B ACT 507 ? 4 'BINDING SITE FOR RESIDUE ACT B 507' +AC8 Software B ACT 508 ? 4 'BINDING SITE FOR RESIDUE ACT B 508' +AC9 Software A ACT 509 ? 5 'BINDING SITE FOR RESIDUE ACT A 509' +BC1 Software B XN3 807 ? 23 'BINDING SITE FOR RESIDUE XN3 B 807' +# +loop_ +_struct_site_gen.id +_struct_site_gen.site_id +_struct_site_gen.pdbx_num_res +_struct_site_gen.label_comp_id +_struct_site_gen.label_asym_id +_struct_site_gen.label_seq_id +_struct_site_gen.pdbx_auth_ins_code +_struct_site_gen.auth_comp_id +_struct_site_gen.auth_asym_id +_struct_site_gen.auth_seq_id +_struct_site_gen.label_atom_id +_struct_site_gen.label_alt_id +_struct_site_gen.symmetry +_struct_site_gen.details +1 AC1 5 LYS A 20 ? LYS A 20 . ? 1_555 ? +2 AC1 5 GLU A 21 ? GLU A 21 . ? 1_555 ? +3 AC1 5 ASN A 83 ? ASN A 83 . ? 1_555 ? +4 AC1 5 HOH M . ? HOH A 535 . ? 1_555 ? +5 AC1 5 HOH M . ? HOH A 549 . ? 1_555 ? +6 AC2 3 GLY A 73 ? GLY A 73 . ? 1_555 ? +7 AC2 3 THR A 74 ? THR A 74 . ? 1_555 ? +8 AC2 3 ASN A 88 ? ASN A 88 . ? 1_555 ? +9 AC3 2 PRO A 1 ? PRO A 1 . ? 1_555 ? +10 AC3 2 LYS B 70 ? LYS B 70 . ? 4_556 ? +11 AC4 3 LYS A 7 ? LYS A 7 . ? 1_555 ? +12 AC4 3 ARG A 8 ? ARG A 8 . ? 1_555 ? +13 AC4 3 HOH M . ? HOH A 529 . ? 1_555 ? +14 AC5 6 PRO A 39 ? PRO A 39 . ? 1_455 ? +15 AC5 6 GLY A 40 ? GLY A 40 . ? 1_455 ? +16 AC5 6 MET B 36 ? MET B 36 . ? 1_555 ? +17 AC5 6 ASN B 37 ? ASN B 37 . ? 1_555 ? +18 AC5 6 HOH N . ? HOH B 815 . ? 1_555 ? +19 AC5 6 HOH N . ? HOH B 857 . ? 1_555 ? +20 AC6 6 ARG A 14 ? ARG A 14 . ? 1_555 ? +21 AC6 6 GLY A 16 ? GLY A 16 . ? 1_555 ? +22 AC6 6 GLY A 17 ? GLY A 17 . ? 1_555 ? +23 AC6 6 HOH M . ? HOH A 563 . ? 1_555 ? +24 AC6 6 ARG B 14 ? ARG B 14 . ? 1_655 ? +25 AC6 6 GLY B 17 ? GLY B 17 . ? 1_655 ? +26 AC7 4 GLY B 73 ? GLY B 73 . ? 1_555 ? +27 AC7 4 THR B 74 ? THR B 74 . ? 1_555 ? +28 AC7 4 ASN B 88 ? ASN B 88 . ? 1_555 ? +29 AC7 4 HOH N . ? HOH B 818 . ? 1_555 ? +30 AC8 4 PRO B 1 ? PRO B 1 . ? 1_555 ? +31 AC8 4 ARG B 57 ? ARG B 57 . ? 2_455 ? +32 AC8 4 HIS B 69 ? HIS B 69 . ? 1_555 ? +33 AC8 4 HOH N . ? HOH B 856 . ? 1_555 ? +34 AC9 5 MET A 36 ? MET A 36 . ? 1_555 ? +35 AC9 5 ASN A 37 ? ASN A 37 . ? 1_555 ? +36 AC9 5 HOH M . ? HOH A 544 . ? 1_555 ? +37 AC9 5 PRO B 39 ? PRO B 39 . ? 1_655 ? +38 AC9 5 GLY B 40 ? GLY B 40 . ? 1_655 ? +39 BC1 23 TRP A 6 ? TRP A 6 . ? 3_545 ? +40 BC1 23 ARG A 8 ? ARG A 8 . ? 1_555 ? +41 BC1 23 LEU A 23 ? LEU A 23 . ? 1_555 ? +42 BC1 23 ASP A 25 ? ASP A 25 . ? 1_555 ? +43 BC1 23 GLY A 27 ? GLY A 27 . ? 1_555 ? +44 BC1 23 GLY A 48 ? GLY A 48 . ? 1_555 ? +45 BC1 23 GLY A 49 ? GLY A 49 . ? 1_555 ? +46 BC1 23 PHE A 53 ? PHE A 53 . ? 1_555 ? +47 BC1 23 PRO A 81 ? PRO A 81 . ? 1_555 ? +48 BC1 23 ARG B 8 ? ARG B 8 . ? 1_555 ? +49 BC1 23 ASP B 25 ? ASP B 25 . ? 1_555 ? +50 BC1 23 GLY B 27 ? GLY B 27 . ? 1_555 ? +51 BC1 23 ALA B 28 ? ALA B 28 . ? 1_555 ? +52 BC1 23 ASP B 29 ? ASP B 29 . ? 1_555 ? +53 BC1 23 ASP B 30 ? ASP B 30 . ? 1_555 ? +54 BC1 23 VAL B 32 ? VAL B 32 . ? 1_555 ? +55 BC1 23 GLY B 48 ? GLY B 48 . ? 1_555 ? +56 BC1 23 GLY B 49 ? GLY B 49 . ? 1_555 ? +57 BC1 23 ILE B 50 ? ILE B 50 . ? 1_555 ? +58 BC1 23 PRO B 81 ? PRO B 81 . ? 1_555 ? +59 BC1 23 HOH N . ? HOH B 814 . ? 1_555 ? +60 BC1 23 HOH N . ? HOH B 820 . ? 1_555 ? +61 BC1 23 HOH N . ? HOH B 855 . ? 1_555 ? +# +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_ordinal +ACT C C N N 1 +ACT O O N N 2 +ACT OXT O N N 3 +ACT CH3 C N N 4 +ACT H1 H N N 5 +ACT H2 H N N 6 +ACT H3 H N N 7 +ALA N N N N 8 +ALA CA C N S 9 +ALA C C N N 10 +ALA O O N N 11 +ALA CB C N N 12 +ALA OXT O N N 13 +ALA H H N N 14 +ALA H2 H N N 15 +ALA HA H N N 16 +ALA HB1 H N N 17 +ALA HB2 H N N 18 +ALA HB3 H N N 19 +ALA HXT H N N 20 +ARG N N N N 21 +ARG CA C N S 22 +ARG C C N N 23 +ARG O O N N 24 +ARG CB C N N 25 +ARG CG C N N 26 +ARG CD C N N 27 +ARG NE N N N 28 +ARG CZ C N N 29 +ARG NH1 N N N 30 +ARG NH2 N N N 31 +ARG OXT O N N 32 +ARG H H N N 33 +ARG H2 H N N 34 +ARG HA H N N 35 +ARG HB2 H N N 36 +ARG HB3 H N N 37 +ARG HG2 H N N 38 +ARG HG3 H N N 39 +ARG HD2 H N N 40 +ARG HD3 H N N 41 +ARG HE H N N 42 +ARG HH11 H N N 43 +ARG HH12 H N N 44 +ARG HH21 H N N 45 +ARG HH22 H N N 46 +ARG HXT H N N 47 +ASN N N N N 48 +ASN CA C N S 49 +ASN C C N N 50 +ASN O O N N 51 +ASN CB C N N 52 +ASN CG C N N 53 +ASN OD1 O N N 54 +ASN ND2 N N N 55 +ASN OXT O N N 56 +ASN H H N N 57 +ASN H2 H N N 58 +ASN HA H N N 59 +ASN HB2 H N N 60 +ASN HB3 H N N 61 +ASN HD21 H N N 62 +ASN HD22 H N N 63 +ASN HXT H N N 64 +ASP N N N N 65 +ASP CA C N S 66 +ASP C C N N 67 +ASP O O N N 68 +ASP CB C N N 69 +ASP CG C N N 70 +ASP OD1 O N N 71 +ASP OD2 O N N 72 +ASP OXT O N N 73 +ASP H H N N 74 +ASP H2 H N N 75 +ASP HA H N N 76 +ASP HB2 H N N 77 +ASP HB3 H N N 78 +ASP HD2 H N N 79 +ASP HXT H N N 80 +CYS N N N N 81 +CYS CA C N R 82 +CYS C C N N 83 +CYS O O N N 84 +CYS CB C N N 85 +CYS SG S N N 86 +CYS OXT O N N 87 +CYS H H N N 88 +CYS H2 H N N 89 +CYS HA H N N 90 +CYS HB2 H N N 91 +CYS HB3 H N N 92 +CYS HG H N N 93 +CYS HXT H N N 94 +GLN N N N N 95 +GLN CA C N S 96 +GLN C C N N 97 +GLN O O N N 98 +GLN CB C N N 99 +GLN CG C N N 100 +GLN CD C N N 101 +GLN OE1 O N N 102 +GLN NE2 N N N 103 +GLN OXT O N N 104 +GLN H H N N 105 +GLN H2 H N N 106 +GLN HA H N N 107 +GLN HB2 H N N 108 +GLN HB3 H N N 109 +GLN HG2 H N N 110 +GLN HG3 H N N 111 +GLN HE21 H N N 112 +GLN HE22 H N N 113 +GLN HXT H N N 114 +GLU N N N N 115 +GLU CA C N S 116 +GLU C C N N 117 +GLU O O N N 118 +GLU CB C N N 119 +GLU CG C N N 120 +GLU CD C N N 121 +GLU OE1 O N N 122 +GLU OE2 O N N 123 +GLU OXT O N N 124 +GLU H H N N 125 +GLU H2 H N N 126 +GLU HA H N N 127 +GLU HB2 H N N 128 +GLU HB3 H N N 129 +GLU HG2 H N N 130 +GLU HG3 H N N 131 +GLU HE2 H N N 132 +GLU HXT H N N 133 +GLY N N N N 134 +GLY CA C N N 135 +GLY C C N N 136 +GLY O O N N 137 +GLY OXT O N N 138 +GLY H H N N 139 +GLY H2 H N N 140 +GLY HA2 H N N 141 +GLY HA3 H N N 142 +GLY HXT H N N 143 +HIS N N N N 144 +HIS CA C N S 145 +HIS C C N N 146 +HIS O O N N 147 +HIS CB C N N 148 +HIS CG C Y N 149 +HIS ND1 N Y N 150 +HIS CD2 C Y N 151 +HIS CE1 C Y N 152 +HIS NE2 N Y N 153 +HIS OXT O N N 154 +HIS H H N N 155 +HIS H2 H N N 156 +HIS HA H N N 157 +HIS HB2 H N N 158 +HIS HB3 H N N 159 +HIS HD1 H N N 160 +HIS HD2 H N N 161 +HIS HE1 H N N 162 +HIS HE2 H N N 163 +HIS HXT H N N 164 +HOH O O N N 165 +HOH H1 H N N 166 +HOH H2 H N N 167 +ILE N N N N 168 +ILE CA C N S 169 +ILE C C N N 170 +ILE O O N N 171 +ILE CB C N S 172 +ILE CG1 C N N 173 +ILE CG2 C N N 174 +ILE CD1 C N N 175 +ILE OXT O N N 176 +ILE H H N N 177 +ILE H2 H N N 178 +ILE HA H N N 179 +ILE HB H N N 180 +ILE HG12 H N N 181 +ILE HG13 H N N 182 +ILE HG21 H N N 183 +ILE HG22 H N N 184 +ILE HG23 H N N 185 +ILE HD11 H N N 186 +ILE HD12 H N N 187 +ILE HD13 H N N 188 +ILE HXT H N N 189 +LEU N N N N 190 +LEU CA C N S 191 +LEU C C N N 192 +LEU O O N N 193 +LEU CB C N N 194 +LEU CG C N N 195 +LEU CD1 C N N 196 +LEU CD2 C N N 197 +LEU OXT O N N 198 +LEU H H N N 199 +LEU H2 H N N 200 +LEU HA H N N 201 +LEU HB2 H N N 202 +LEU HB3 H N N 203 +LEU HG H N N 204 +LEU HD11 H N N 205 +LEU HD12 H N N 206 +LEU HD13 H N N 207 +LEU HD21 H N N 208 +LEU HD22 H N N 209 +LEU HD23 H N N 210 +LEU HXT H N N 211 +LYS N N N N 212 +LYS CA C N S 213 +LYS C C N N 214 +LYS O O N N 215 +LYS CB C N N 216 +LYS CG C N N 217 +LYS CD C N N 218 +LYS CE C N N 219 +LYS NZ N N N 220 +LYS OXT O N N 221 +LYS H H N N 222 +LYS H2 H N N 223 +LYS HA H N N 224 +LYS HB2 H N N 225 +LYS HB3 H N N 226 +LYS HG2 H N N 227 +LYS HG3 H N N 228 +LYS HD2 H N N 229 +LYS HD3 H N N 230 +LYS HE2 H N N 231 +LYS HE3 H N N 232 +LYS HZ1 H N N 233 +LYS HZ2 H N N 234 +LYS HZ3 H N N 235 +LYS HXT H N N 236 +MET N N N N 237 +MET CA C N S 238 +MET C C N N 239 +MET O O N N 240 +MET CB C N N 241 +MET CG C N N 242 +MET SD S N N 243 +MET CE C N N 244 +MET OXT O N N 245 +MET H H N N 246 +MET H2 H N N 247 +MET HA H N N 248 +MET HB2 H N N 249 +MET HB3 H N N 250 +MET HG2 H N N 251 +MET HG3 H N N 252 +MET HE1 H N N 253 +MET HE2 H N N 254 +MET HE3 H N N 255 +MET HXT H N N 256 +PHE N N N N 257 +PHE CA C N S 258 +PHE C C N N 259 +PHE O O N N 260 +PHE CB C N N 261 +PHE CG C Y N 262 +PHE CD1 C Y N 263 +PHE CD2 C Y N 264 +PHE CE1 C Y N 265 +PHE CE2 C Y N 266 +PHE CZ C Y N 267 +PHE OXT O N N 268 +PHE H H N N 269 +PHE H2 H N N 270 +PHE HA H N N 271 +PHE HB2 H N N 272 +PHE HB3 H N N 273 +PHE HD1 H N N 274 +PHE HD2 H N N 275 +PHE HE1 H N N 276 +PHE HE2 H N N 277 +PHE HZ H N N 278 +PHE HXT H N N 279 +PRO N N N N 280 +PRO CA C N S 281 +PRO C C N N 282 +PRO O O N N 283 +PRO CB C N N 284 +PRO CG C N N 285 +PRO CD C N N 286 +PRO OXT O N N 287 +PRO H H N N 288 +PRO HA H N N 289 +PRO HB2 H N N 290 +PRO HB3 H N N 291 +PRO HG2 H N N 292 +PRO HG3 H N N 293 +PRO HD2 H N N 294 +PRO HD3 H N N 295 +PRO HXT H N N 296 +THR N N N N 297 +THR CA C N S 298 +THR C C N N 299 +THR O O N N 300 +THR CB C N R 301 +THR OG1 O N N 302 +THR CG2 C N N 303 +THR OXT O N N 304 +THR H H N N 305 +THR H2 H N N 306 +THR HA H N N 307 +THR HB H N N 308 +THR HG1 H N N 309 +THR HG21 H N N 310 +THR HG22 H N N 311 +THR HG23 H N N 312 +THR HXT H N N 313 +TRP N N N N 314 +TRP CA C N S 315 +TRP C C N N 316 +TRP O O N N 317 +TRP CB C N N 318 +TRP CG C Y N 319 +TRP CD1 C Y N 320 +TRP CD2 C Y N 321 +TRP NE1 N Y N 322 +TRP CE2 C Y N 323 +TRP CE3 C Y N 324 +TRP CZ2 C Y N 325 +TRP CZ3 C Y N 326 +TRP CH2 C Y N 327 +TRP OXT O N N 328 +TRP H H N N 329 +TRP H2 H N N 330 +TRP HA H N N 331 +TRP HB2 H N N 332 +TRP HB3 H N N 333 +TRP HD1 H N N 334 +TRP HE1 H N N 335 +TRP HE3 H N N 336 +TRP HZ2 H N N 337 +TRP HZ3 H N N 338 +TRP HH2 H N N 339 +TRP HXT H N N 340 +TYR N N N N 341 +TYR CA C N S 342 +TYR C C N N 343 +TYR O O N N 344 +TYR CB C N N 345 +TYR CG C Y N 346 +TYR CD1 C Y N 347 +TYR CD2 C Y N 348 +TYR CE1 C Y N 349 +TYR CE2 C Y N 350 +TYR CZ C Y N 351 +TYR OH O N N 352 +TYR OXT O N N 353 +TYR H H N N 354 +TYR H2 H N N 355 +TYR HA H N N 356 +TYR HB2 H N N 357 +TYR HB3 H N N 358 +TYR HD1 H N N 359 +TYR HD2 H N N 360 +TYR HE1 H N N 361 +TYR HE2 H N N 362 +TYR HH H N N 363 +TYR HXT H N N 364 +VAL N N N N 365 +VAL CA C N S 366 +VAL C C N N 367 +VAL O O N N 368 +VAL CB C N N 369 +VAL CG1 C N N 370 +VAL CG2 C N N 371 +VAL OXT O N N 372 +VAL H H N N 373 +VAL H2 H N N 374 +VAL HA H N N 375 +VAL HB H N N 376 +VAL HG11 H N N 377 +VAL HG12 H N N 378 +VAL HG13 H N N 379 +VAL HG21 H N N 380 +VAL HG22 H N N 381 +VAL HG23 H N N 382 +VAL HXT H N N 383 +XN3 N1 N N N 384 +XN3 C1 C N N 385 +XN3 C2 C N S 386 +XN3 C3 C N N 387 +XN3 O1 O N N 388 +XN3 N2 N N N 389 +XN3 C4 C N N 390 +XN3 C5 C N N 391 +XN3 C6 C N N 392 +XN3 C7 C N N 393 +XN3 N3 N N N 394 +XN3 C8 C N N 395 +XN3 C9 C N N 396 +XN3 C10 C N N 397 +XN3 C11 C N S 398 +XN3 O2 O N N 399 +XN3 C12 C N N 400 +XN3 C13 C N R 401 +XN3 C14 C N N 402 +XN3 C15 C Y N 403 +XN3 C16 C Y N 404 +XN3 C17 C Y N 405 +XN3 C18 C Y N 406 +XN3 C19 C Y N 407 +XN3 C20 C Y N 408 +XN3 C21 C N N 409 +XN3 O3 O N N 410 +XN3 N4 N N N 411 +XN3 C22 C N S 412 +XN3 C23 C N R 413 +XN3 O4 O N N 414 +XN3 C24 C N N 415 +XN3 C25 C Y N 416 +XN3 C26 C Y N 417 +XN3 C27 C Y N 418 +XN3 C28 C Y N 419 +XN3 C29 C Y N 420 +XN3 C30 C Y N 421 +XN3 C31 C N N 422 +XN3 C32 C Y N 423 +XN3 C33 C Y N 424 +XN3 C34 C Y N 425 +XN3 C35 C Y N 426 +XN3 C36 C Y N 427 +XN3 O5 O N N 428 +XN3 C38 C N N 429 +XN3 O6 O N N 430 +XN3 C37 C Y N 431 +XN3 H11A H N N 432 +XN3 H12 H N N 433 +XN3 H2 H N N 434 +XN3 HN2 H N N 435 +XN3 H51 H N N 436 +XN3 H52 H N N 437 +XN3 H53 H N N 438 +XN3 H61 H N N 439 +XN3 H62 H N N 440 +XN3 H63 H N N 441 +XN3 H71 H N N 442 +XN3 H72 H N N 443 +XN3 H73 H N N 444 +XN3 H81 H N N 445 +XN3 H82 H N N 446 +XN3 H91 H N N 447 +XN3 H92 H N N 448 +XN3 H101 H N N 449 +XN3 H102 H N N 450 +XN3 H11 H N N 451 +XN3 HO2 H N N 452 +XN3 H121 H N N 453 +XN3 H122 H N N 454 +XN3 H13 H N N 455 +XN3 H141 H N N 456 +XN3 H142 H N N 457 +XN3 H16 H N N 458 +XN3 H17 H N N 459 +XN3 H18 H N N 460 +XN3 H19 H N N 461 +XN3 H20 H N N 462 +XN3 HN4 H N N 463 +XN3 H22 H N N 464 +XN3 H23 H N N 465 +XN3 HO4 H N N 466 +XN3 H241 H N N 467 +XN3 H242 H N N 468 +XN3 H26 H N N 469 +XN3 H27 H N N 470 +XN3 H28 H N N 471 +XN3 H29 H N N 472 +XN3 H311 H N N 473 +XN3 H312 H N N 474 +XN3 H33 H N N 475 +XN3 H36 H N N 476 +XN3 H381 H N N 477 +XN3 H382 H N N 478 +XN3 H37 H N N 479 +# +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +ACT C O doub N N 1 +ACT C OXT sing N N 2 +ACT C CH3 sing N N 3 +ACT CH3 H1 sing N N 4 +ACT CH3 H2 sing N N 5 +ACT CH3 H3 sing N N 6 +ALA N CA sing N N 7 +ALA N H sing N N 8 +ALA N H2 sing N N 9 +ALA CA C sing N N 10 +ALA CA CB sing N N 11 +ALA CA HA sing N N 12 +ALA C O doub N N 13 +ALA C OXT sing N N 14 +ALA CB HB1 sing N N 15 +ALA CB HB2 sing N N 16 +ALA CB HB3 sing N N 17 +ALA OXT HXT sing N N 18 +ARG N CA sing N N 19 +ARG N H sing N N 20 +ARG N H2 sing N N 21 +ARG CA C sing N N 22 +ARG CA CB sing N N 23 +ARG CA HA sing N N 24 +ARG C O doub N N 25 +ARG C OXT sing N N 26 +ARG CB CG sing N N 27 +ARG CB HB2 sing N N 28 +ARG CB HB3 sing N N 29 +ARG CG CD sing N N 30 +ARG CG HG2 sing N N 31 +ARG CG HG3 sing N N 32 +ARG CD NE sing N N 33 +ARG CD HD2 sing N N 34 +ARG CD HD3 sing N N 35 +ARG NE CZ sing N N 36 +ARG NE HE sing N N 37 +ARG CZ NH1 sing N N 38 +ARG CZ NH2 doub N N 39 +ARG NH1 HH11 sing N N 40 +ARG NH1 HH12 sing N N 41 +ARG NH2 HH21 sing N N 42 +ARG NH2 HH22 sing N N 43 +ARG OXT HXT sing N N 44 +ASN N CA sing N N 45 +ASN N H sing N N 46 +ASN N H2 sing N N 47 +ASN CA C sing N N 48 +ASN CA CB sing N N 49 +ASN CA HA sing N N 50 +ASN C O doub N N 51 +ASN C OXT sing N N 52 +ASN CB CG sing N N 53 +ASN CB HB2 sing N N 54 +ASN CB HB3 sing N N 55 +ASN CG OD1 doub N N 56 +ASN CG ND2 sing N N 57 +ASN ND2 HD21 sing N N 58 +ASN ND2 HD22 sing N N 59 +ASN OXT HXT sing N N 60 +ASP N CA sing N N 61 +ASP N H sing N N 62 +ASP N H2 sing N N 63 +ASP CA C sing N N 64 +ASP CA CB sing N N 65 +ASP CA HA sing N N 66 +ASP C O doub N N 67 +ASP C OXT sing N N 68 +ASP CB CG sing N N 69 +ASP CB HB2 sing N N 70 +ASP CB HB3 sing N N 71 +ASP CG OD1 doub N N 72 +ASP CG OD2 sing N N 73 +ASP OD2 HD2 sing N N 74 +ASP OXT HXT sing N N 75 +CYS N CA sing N N 76 +CYS N H sing N N 77 +CYS N H2 sing N N 78 +CYS CA C sing N N 79 +CYS CA CB sing N N 80 +CYS CA HA sing N N 81 +CYS C O doub N N 82 +CYS C OXT sing N N 83 +CYS CB SG sing N N 84 +CYS CB HB2 sing N N 85 +CYS CB HB3 sing N N 86 +CYS SG HG sing N N 87 +CYS OXT HXT sing N N 88 +GLN N CA sing N N 89 +GLN N H sing N N 90 +GLN N H2 sing N N 91 +GLN CA C sing N N 92 +GLN CA CB sing N N 93 +GLN CA HA sing N N 94 +GLN C O doub N N 95 +GLN C OXT sing N N 96 +GLN CB CG sing N N 97 +GLN CB HB2 sing N N 98 +GLN CB HB3 sing N N 99 +GLN CG CD sing N N 100 +GLN CG HG2 sing N N 101 +GLN CG HG3 sing N N 102 +GLN CD OE1 doub N N 103 +GLN CD NE2 sing N N 104 +GLN NE2 HE21 sing N N 105 +GLN NE2 HE22 sing N N 106 +GLN OXT HXT sing N N 107 +GLU N CA sing N N 108 +GLU N H sing N N 109 +GLU N H2 sing N N 110 +GLU CA C sing N N 111 +GLU CA CB sing N N 112 +GLU CA HA sing N N 113 +GLU C O doub N N 114 +GLU C OXT sing N N 115 +GLU CB CG sing N N 116 +GLU CB HB2 sing N N 117 +GLU CB HB3 sing N N 118 +GLU CG CD sing N N 119 +GLU CG HG2 sing N N 120 +GLU CG HG3 sing N N 121 +GLU CD OE1 doub N N 122 +GLU CD OE2 sing N N 123 +GLU OE2 HE2 sing N N 124 +GLU OXT HXT sing N N 125 +GLY N CA sing N N 126 +GLY N H sing N N 127 +GLY N H2 sing N N 128 +GLY CA C sing N N 129 +GLY CA HA2 sing N N 130 +GLY CA HA3 sing N N 131 +GLY C O doub N N 132 +GLY C OXT sing N N 133 +GLY OXT HXT sing N N 134 +HIS N CA sing N N 135 +HIS N H sing N N 136 +HIS N H2 sing N N 137 +HIS CA C sing N N 138 +HIS CA CB sing N N 139 +HIS CA HA sing N N 140 +HIS C O doub N N 141 +HIS C OXT sing N N 142 +HIS CB CG sing N N 143 +HIS CB HB2 sing N N 144 +HIS CB HB3 sing N N 145 +HIS CG ND1 sing Y N 146 +HIS CG CD2 doub Y N 147 +HIS ND1 CE1 doub Y N 148 +HIS ND1 HD1 sing N N 149 +HIS CD2 NE2 sing Y N 150 +HIS CD2 HD2 sing N N 151 +HIS CE1 NE2 sing Y N 152 +HIS CE1 HE1 sing N N 153 +HIS NE2 HE2 sing N N 154 +HIS OXT HXT sing N N 155 +HOH O H1 sing N N 156 +HOH O H2 sing N N 157 +ILE N CA sing N N 158 +ILE N H sing N N 159 +ILE N H2 sing N N 160 +ILE CA C sing N N 161 +ILE CA CB sing N N 162 +ILE CA HA sing N N 163 +ILE C O doub N N 164 +ILE C OXT sing N N 165 +ILE CB CG1 sing N N 166 +ILE CB CG2 sing N N 167 +ILE CB HB sing N N 168 +ILE CG1 CD1 sing N N 169 +ILE CG1 HG12 sing N N 170 +ILE CG1 HG13 sing N N 171 +ILE CG2 HG21 sing N N 172 +ILE CG2 HG22 sing N N 173 +ILE CG2 HG23 sing N N 174 +ILE CD1 HD11 sing N N 175 +ILE CD1 HD12 sing N N 176 +ILE CD1 HD13 sing N N 177 +ILE OXT HXT sing N N 178 +LEU N CA sing N N 179 +LEU N H sing N N 180 +LEU N H2 sing N N 181 +LEU CA C sing N N 182 +LEU CA CB sing N N 183 +LEU CA HA sing N N 184 +LEU C O doub N N 185 +LEU C OXT sing N N 186 +LEU CB CG sing N N 187 +LEU CB HB2 sing N N 188 +LEU CB HB3 sing N N 189 +LEU CG CD1 sing N N 190 +LEU CG CD2 sing N N 191 +LEU CG HG sing N N 192 +LEU CD1 HD11 sing N N 193 +LEU CD1 HD12 sing N N 194 +LEU CD1 HD13 sing N N 195 +LEU CD2 HD21 sing N N 196 +LEU CD2 HD22 sing N N 197 +LEU CD2 HD23 sing N N 198 +LEU OXT HXT sing N N 199 +LYS N CA sing N N 200 +LYS N H sing N N 201 +LYS N H2 sing N N 202 +LYS CA C sing N N 203 +LYS CA CB sing N N 204 +LYS CA HA sing N N 205 +LYS C O doub N N 206 +LYS C OXT sing N N 207 +LYS CB CG sing N N 208 +LYS CB HB2 sing N N 209 +LYS CB HB3 sing N N 210 +LYS CG CD sing N N 211 +LYS CG HG2 sing N N 212 +LYS CG HG3 sing N N 213 +LYS CD CE sing N N 214 +LYS CD HD2 sing N N 215 +LYS CD HD3 sing N N 216 +LYS CE NZ sing N N 217 +LYS CE HE2 sing N N 218 +LYS CE HE3 sing N N 219 +LYS NZ HZ1 sing N N 220 +LYS NZ HZ2 sing N N 221 +LYS NZ HZ3 sing N N 222 +LYS OXT HXT sing N N 223 +MET N CA sing N N 224 +MET N H sing N N 225 +MET N H2 sing N N 226 +MET CA C sing N N 227 +MET CA CB sing N N 228 +MET CA HA sing N N 229 +MET C O doub N N 230 +MET C OXT sing N N 231 +MET CB CG sing N N 232 +MET CB HB2 sing N N 233 +MET CB HB3 sing N N 234 +MET CG SD sing N N 235 +MET CG HG2 sing N N 236 +MET CG HG3 sing N N 237 +MET SD CE sing N N 238 +MET CE HE1 sing N N 239 +MET CE HE2 sing N N 240 +MET CE HE3 sing N N 241 +MET OXT HXT sing N N 242 +PHE N CA sing N N 243 +PHE N H sing N N 244 +PHE N H2 sing N N 245 +PHE CA C sing N N 246 +PHE CA CB sing N N 247 +PHE CA HA sing N N 248 +PHE C O doub N N 249 +PHE C OXT sing N N 250 +PHE CB CG sing N N 251 +PHE CB HB2 sing N N 252 +PHE CB HB3 sing N N 253 +PHE CG CD1 doub Y N 254 +PHE CG CD2 sing Y N 255 +PHE CD1 CE1 sing Y N 256 +PHE CD1 HD1 sing N N 257 +PHE CD2 CE2 doub Y N 258 +PHE CD2 HD2 sing N N 259 +PHE CE1 CZ doub Y N 260 +PHE CE1 HE1 sing N N 261 +PHE CE2 CZ sing Y N 262 +PHE CE2 HE2 sing N N 263 +PHE CZ HZ sing N N 264 +PHE OXT HXT sing N N 265 +PRO N CA sing N N 266 +PRO N CD sing N N 267 +PRO N H sing N N 268 +PRO CA C sing N N 269 +PRO CA CB sing N N 270 +PRO CA HA sing N N 271 +PRO C O doub N N 272 +PRO C OXT sing N N 273 +PRO CB CG sing N N 274 +PRO CB HB2 sing N N 275 +PRO CB HB3 sing N N 276 +PRO CG CD sing N N 277 +PRO CG HG2 sing N N 278 +PRO CG HG3 sing N N 279 +PRO CD HD2 sing N N 280 +PRO CD HD3 sing N N 281 +PRO OXT HXT sing N N 282 +THR N CA sing N N 283 +THR N H sing N N 284 +THR N H2 sing N N 285 +THR CA C sing N N 286 +THR CA CB sing N N 287 +THR CA HA sing N N 288 +THR C O doub N N 289 +THR C OXT sing N N 290 +THR CB OG1 sing N N 291 +THR CB CG2 sing N N 292 +THR CB HB sing N N 293 +THR OG1 HG1 sing N N 294 +THR CG2 HG21 sing N N 295 +THR CG2 HG22 sing N N 296 +THR CG2 HG23 sing N N 297 +THR OXT HXT sing N N 298 +TRP N CA sing N N 299 +TRP N H sing N N 300 +TRP N H2 sing N N 301 +TRP CA C sing N N 302 +TRP CA CB sing N N 303 +TRP CA HA sing N N 304 +TRP C O doub N N 305 +TRP C OXT sing N N 306 +TRP CB CG sing N N 307 +TRP CB HB2 sing N N 308 +TRP CB HB3 sing N N 309 +TRP CG CD1 doub Y N 310 +TRP CG CD2 sing Y N 311 +TRP CD1 NE1 sing Y N 312 +TRP CD1 HD1 sing N N 313 +TRP CD2 CE2 doub Y N 314 +TRP CD2 CE3 sing Y N 315 +TRP NE1 CE2 sing Y N 316 +TRP NE1 HE1 sing N N 317 +TRP CE2 CZ2 sing Y N 318 +TRP CE3 CZ3 doub Y N 319 +TRP CE3 HE3 sing N N 320 +TRP CZ2 CH2 doub Y N 321 +TRP CZ2 HZ2 sing N N 322 +TRP CZ3 CH2 sing Y N 323 +TRP CZ3 HZ3 sing N N 324 +TRP CH2 HH2 sing N N 325 +TRP OXT HXT sing N N 326 +TYR N CA sing N N 327 +TYR N H sing N N 328 +TYR N H2 sing N N 329 +TYR CA C sing N N 330 +TYR CA CB sing N N 331 +TYR CA HA sing N N 332 +TYR C O doub N N 333 +TYR C OXT sing N N 334 +TYR CB CG sing N N 335 +TYR CB HB2 sing N N 336 +TYR CB HB3 sing N N 337 +TYR CG CD1 doub Y N 338 +TYR CG CD2 sing Y N 339 +TYR CD1 CE1 sing Y N 340 +TYR CD1 HD1 sing N N 341 +TYR CD2 CE2 doub Y N 342 +TYR CD2 HD2 sing N N 343 +TYR CE1 CZ doub Y N 344 +TYR CE1 HE1 sing N N 345 +TYR CE2 CZ sing Y N 346 +TYR CE2 HE2 sing N N 347 +TYR CZ OH sing N N 348 +TYR OH HH sing N N 349 +TYR OXT HXT sing N N 350 +VAL N CA sing N N 351 +VAL N H sing N N 352 +VAL N H2 sing N N 353 +VAL CA C sing N N 354 +VAL CA CB sing N N 355 +VAL CA HA sing N N 356 +VAL C O doub N N 357 +VAL C OXT sing N N 358 +VAL CB CG1 sing N N 359 +VAL CB CG2 sing N N 360 +VAL CB HB sing N N 361 +VAL CG1 HG11 sing N N 362 +VAL CG1 HG12 sing N N 363 +VAL CG1 HG13 sing N N 364 +VAL CG2 HG21 sing N N 365 +VAL CG2 HG22 sing N N 366 +VAL CG2 HG23 sing N N 367 +VAL OXT HXT sing N N 368 +XN3 N1 C1 sing N N 369 +XN3 N1 C9 sing N N 370 +XN3 N1 C31 sing N N 371 +XN3 C1 C2 sing N N 372 +XN3 C1 H11A sing N N 373 +XN3 C1 H12 sing N N 374 +XN3 C2 C3 sing N N 375 +XN3 C2 N3 sing N N 376 +XN3 C2 H2 sing N N 377 +XN3 C3 O1 doub N N 378 +XN3 C3 N2 sing N N 379 +XN3 N2 C4 sing N N 380 +XN3 N2 HN2 sing N N 381 +XN3 C4 C5 sing N N 382 +XN3 C4 C6 sing N N 383 +XN3 C4 C7 sing N N 384 +XN3 C5 H51 sing N N 385 +XN3 C5 H52 sing N N 386 +XN3 C5 H53 sing N N 387 +XN3 C6 H61 sing N N 388 +XN3 C6 H62 sing N N 389 +XN3 C6 H63 sing N N 390 +XN3 C7 H71 sing N N 391 +XN3 C7 H72 sing N N 392 +XN3 C7 H73 sing N N 393 +XN3 N3 C8 sing N N 394 +XN3 N3 C10 sing N N 395 +XN3 C8 C9 sing N N 396 +XN3 C8 H81 sing N N 397 +XN3 C8 H82 sing N N 398 +XN3 C9 H91 sing N N 399 +XN3 C9 H92 sing N N 400 +XN3 C10 C11 sing N N 401 +XN3 C10 H101 sing N N 402 +XN3 C10 H102 sing N N 403 +XN3 C11 O2 sing N N 404 +XN3 C11 C12 sing N N 405 +XN3 C11 H11 sing N N 406 +XN3 O2 HO2 sing N N 407 +XN3 C12 C13 sing N N 408 +XN3 C12 H121 sing N N 409 +XN3 C12 H122 sing N N 410 +XN3 C13 C14 sing N N 411 +XN3 C13 C21 sing N N 412 +XN3 C13 H13 sing N N 413 +XN3 C14 C15 sing N N 414 +XN3 C14 H141 sing N N 415 +XN3 C14 H142 sing N N 416 +XN3 C15 C16 doub Y N 417 +XN3 C15 C20 sing Y N 418 +XN3 C16 C17 sing Y N 419 +XN3 C16 H16 sing N N 420 +XN3 C17 C18 doub Y N 421 +XN3 C17 H17 sing N N 422 +XN3 C18 C19 sing Y N 423 +XN3 C18 H18 sing N N 424 +XN3 C19 C20 doub Y N 425 +XN3 C19 H19 sing N N 426 +XN3 C20 H20 sing N N 427 +XN3 C21 O3 doub N N 428 +XN3 C21 N4 sing N N 429 +XN3 N4 C22 sing N N 430 +XN3 N4 HN4 sing N N 431 +XN3 C22 C23 sing N N 432 +XN3 C22 C30 sing N N 433 +XN3 C22 H22 sing N N 434 +XN3 C23 O4 sing N N 435 +XN3 C23 C24 sing N N 436 +XN3 C23 H23 sing N N 437 +XN3 O4 HO4 sing N N 438 +XN3 C24 C25 sing N N 439 +XN3 C24 H241 sing N N 440 +XN3 C24 H242 sing N N 441 +XN3 C25 C26 doub Y N 442 +XN3 C25 C30 sing Y N 443 +XN3 C26 C27 sing Y N 444 +XN3 C26 H26 sing N N 445 +XN3 C27 C28 doub Y N 446 +XN3 C27 H27 sing N N 447 +XN3 C28 C29 sing Y N 448 +XN3 C28 H28 sing N N 449 +XN3 C29 C30 doub Y N 450 +XN3 C29 H29 sing N N 451 +XN3 C31 C32 sing N N 452 +XN3 C31 H311 sing N N 453 +XN3 C31 H312 sing N N 454 +XN3 C32 C33 doub Y N 455 +XN3 C32 C36 sing Y N 456 +XN3 C33 C37 sing Y N 457 +XN3 C33 H33 sing N N 458 +XN3 C34 C35 sing Y N 459 +XN3 C34 O5 sing N N 460 +XN3 C34 C37 doub Y N 461 +XN3 C35 C36 doub Y N 462 +XN3 C35 O6 sing N N 463 +XN3 C36 H36 sing N N 464 +XN3 O5 C38 sing N N 465 +XN3 C38 O6 sing N N 466 +XN3 C38 H381 sing N N 467 +XN3 C38 H382 sing N N 468 +XN3 C37 H37 sing N N 469 +# +_pdbx_initial_refinement_model.accession_code ? +_pdbx_initial_refinement_model.id 1 +_pdbx_initial_refinement_model.entity_id_list ? +_pdbx_initial_refinement_model.type other +_pdbx_initial_refinement_model.source_name ? +_pdbx_initial_refinement_model.details UNPUBLISHED +# +_atom_sites.entry_id 1K6P +_atom_sites.fract_transf_matrix[1][1] 0.019438 +_atom_sites.fract_transf_matrix[1][2] 0.000000 +_atom_sites.fract_transf_matrix[1][3] 0.000000 +_atom_sites.fract_transf_matrix[2][1] 0.000000 +_atom_sites.fract_transf_matrix[2][2] 0.016833 +_atom_sites.fract_transf_matrix[2][3] 0.000000 +_atom_sites.fract_transf_matrix[3][1] 0.000000 +_atom_sites.fract_transf_matrix[3][2] 0.000000 +_atom_sites.fract_transf_matrix[3][3] 0.016196 +_atom_sites.fract_transf_vector[1] 0.00000 +_atom_sites.fract_transf_vector[2] 0.00000 +_atom_sites.fract_transf_vector[3] 0.00000 +# +loop_ +_atom_type.symbol +C +N +O +S +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.pdbx_formal_charge +_atom_site.auth_seq_id +_atom_site.auth_comp_id +_atom_site.auth_asym_id +_atom_site.auth_atom_id +_atom_site.pdbx_PDB_model_num +ATOM 1 N N . PRO A 1 1 ? 12.582 14.271 30.237 1.00 28.96 ? 1 PRO A N 1 +ATOM 2 C CA . PRO A 1 1 ? 11.708 15.202 29.489 1.00 29.77 ? 1 PRO A CA 1 +ATOM 3 C C . PRO A 1 1 ? 10.323 14.624 29.215 1.00 30.03 ? 1 PRO A C 1 +ATOM 4 O O . PRO A 1 1 ? 10.064 13.449 29.479 1.00 30.76 ? 1 PRO A O 1 +ATOM 5 C CB . PRO A 1 1 ? 12.417 15.502 28.176 1.00 29.61 ? 1 PRO A CB 1 +ATOM 6 C CG . PRO A 1 1 ? 13.198 14.221 27.969 1.00 28.81 ? 1 PRO A CG 1 +ATOM 7 C CD . PRO A 1 1 ? 13.702 13.850 29.377 1.00 28.34 ? 1 PRO A CD 1 +ATOM 8 N N . GLN A 1 2 ? 9.438 15.468 28.693 1.00 29.77 ? 2 GLN A N 1 +ATOM 9 C CA . GLN A 1 2 ? 8.088 15.060 28.338 1.00 31.17 ? 2 GLN A CA 1 +ATOM 10 C C . GLN A 1 2 ? 8.017 15.171 26.828 1.00 31.43 ? 2 GLN A C 1 +ATOM 11 O O . GLN A 1 2 ? 8.302 16.228 26.271 1.00 34.60 ? 2 GLN A O 1 +ATOM 12 C CB . GLN A 1 2 ? 7.041 15.980 28.970 1.00 32.18 ? 2 GLN A CB 1 +ATOM 13 C CG . GLN A 1 2 ? 5.615 15.595 28.603 1.00 36.24 ? 2 GLN A CG 1 +ATOM 14 C CD . GLN A 1 2 ? 4.562 16.335 29.411 1.00 39.54 ? 2 GLN A CD 1 +ATOM 15 O OE1 . GLN A 1 2 ? 4.416 17.552 29.300 1.00 43.37 ? 2 GLN A OE1 1 +ATOM 16 N NE2 . GLN A 1 2 ? 3.817 15.596 30.226 1.00 38.10 ? 2 GLN A NE2 1 +ATOM 17 N N . ILE A 1 3 ? 7.645 14.081 26.169 1.00 29.09 ? 3 ILE A N 1 +ATOM 18 C CA . ILE A 1 3 ? 7.564 14.055 24.714 1.00 27.56 ? 3 ILE A CA 1 +ATOM 19 C C . ILE A 1 3 ? 6.114 14.011 24.237 1.00 26.64 ? 3 ILE A C 1 +ATOM 20 O O . ILE A 1 3 ? 5.369 13.096 24.604 1.00 26.81 ? 3 ILE A O 1 +ATOM 21 C CB . ILE A 1 3 ? 8.267 12.802 24.144 1.00 28.89 ? 3 ILE A CB 1 +ATOM 22 C CG1 . ILE A 1 3 ? 9.663 12.638 24.758 1.00 27.77 ? 3 ILE A CG1 1 +ATOM 23 C CG2 . ILE A 1 3 ? 8.336 12.901 22.623 1.00 28.00 ? 3 ILE A CG2 1 +ATOM 24 C CD1 . ILE A 1 3 ? 10.674 13.628 24.269 1.00 28.49 ? 3 ILE A CD1 1 +ATOM 25 N N . THR A 1 4 ? 5.709 14.981 23.418 1.00 23.29 ? 4 THR A N 1 +ATOM 26 C CA . THR A 1 4 ? 4.339 14.989 22.905 1.00 21.71 ? 4 THR A CA 1 +ATOM 27 C C . THR A 1 4 ? 4.257 14.115 21.649 1.00 19.75 ? 4 THR A C 1 +ATOM 28 O O . THR A 1 4 ? 5.272 13.851 21.004 1.00 20.87 ? 4 THR A O 1 +ATOM 29 C CB . THR A 1 4 ? 3.853 16.422 22.588 1.00 21.21 ? 4 THR A CB 1 +ATOM 30 O OG1 . THR A 1 4 ? 4.752 17.049 21.667 1.00 26.25 ? 4 THR A OG1 1 +ATOM 31 C CG2 . THR A 1 4 ? 3.776 17.252 23.861 1.00 19.71 ? 4 THR A CG2 1 +ATOM 32 N N . LEU A 1 5 ? 3.056 13.667 21.298 1.00 17.48 ? 5 LEU A N 1 +ATOM 33 C CA . LEU A 1 5 ? 2.900 12.799 20.134 1.00 17.82 ? 5 LEU A CA 1 +ATOM 34 C C . LEU A 1 5 ? 2.303 13.437 18.879 1.00 18.65 ? 5 LEU A C 1 +ATOM 35 O O . LEU A 1 5 ? 1.799 12.731 18.000 1.00 19.32 ? 5 LEU A O 1 +ATOM 36 C CB . LEU A 1 5 ? 2.084 11.571 20.538 1.00 15.34 ? 5 LEU A CB 1 +ATOM 37 C CG . LEU A 1 5 ? 2.711 10.848 21.733 1.00 14.72 ? 5 LEU A CG 1 +ATOM 38 C CD1 . LEU A 1 5 ? 1.742 9.832 22.281 1.00 17.79 ? 5 LEU A CD1 1 +ATOM 39 C CD2 . LEU A 1 5 ? 4.027 10.199 21.312 1.00 13.20 ? 5 LEU A CD2 1 +ATOM 40 N N . TRP A 1 6 ? 2.360 14.762 18.783 1.00 19.04 ? 6 TRP A N 1 +ATOM 41 C CA . TRP A 1 6 ? 1.831 15.441 17.602 1.00 21.97 ? 6 TRP A CA 1 +ATOM 42 C C . TRP A 1 6 ? 2.646 14.980 16.409 1.00 22.36 ? 6 TRP A C 1 +ATOM 43 O O . TRP A 1 6 ? 2.133 14.863 15.296 1.00 22.64 ? 6 TRP A O 1 +ATOM 44 C CB . TRP A 1 6 ? 1.949 16.960 17.734 1.00 21.42 ? 6 TRP A CB 1 +ATOM 45 C CG . TRP A 1 6 ? 1.100 17.516 18.813 1.00 23.30 ? 6 TRP A CG 1 +ATOM 46 C CD1 . TRP A 1 6 ? 1.521 18.050 19.992 1.00 22.11 ? 6 TRP A CD1 1 +ATOM 47 C CD2 . TRP A 1 6 ? -0.330 17.587 18.824 1.00 23.42 ? 6 TRP A CD2 1 +ATOM 48 N NE1 . TRP A 1 6 ? 0.444 18.451 20.740 1.00 22.85 ? 6 TRP A NE1 1 +ATOM 49 C CE2 . TRP A 1 6 ? -0.705 18.180 20.047 1.00 23.68 ? 6 TRP A CE2 1 +ATOM 50 C CE3 . TRP A 1 6 ? -1.329 17.207 17.919 1.00 20.96 ? 6 TRP A CE3 1 +ATOM 51 C CZ2 . TRP A 1 6 ? -2.045 18.407 20.392 1.00 25.27 ? 6 TRP A CZ2 1 +ATOM 52 C CZ3 . TRP A 1 6 ? -2.660 17.430 18.260 1.00 24.04 ? 6 TRP A CZ3 1 +ATOM 53 C CH2 . TRP A 1 6 ? -3.005 18.026 19.487 1.00 22.45 ? 6 TRP A CH2 1 +ATOM 54 N N . LYS A 1 7 ? 3.927 14.726 16.666 1.00 22.53 ? 7 LYS A N 1 +ATOM 55 C CA . LYS A 1 7 ? 4.861 14.248 15.651 1.00 22.42 ? 7 LYS A CA 1 +ATOM 56 C C . LYS A 1 7 ? 5.459 12.947 16.157 1.00 20.12 ? 7 LYS A C 1 +ATOM 57 O O . LYS A 1 7 ? 5.335 12.625 17.338 1.00 20.10 ? 7 LYS A O 1 +ATOM 58 C CB . LYS A 1 7 ? 5.993 15.258 15.444 1.00 25.02 ? 7 LYS A CB 1 +ATOM 59 C CG . LYS A 1 7 ? 5.556 16.594 14.885 1.00 32.95 ? 7 LYS A CG 1 +ATOM 60 C CD . LYS A 1 7 ? 5.198 16.488 13.408 1.00 38.59 ? 7 LYS A CD 1 +ATOM 61 C CE . LYS A 1 7 ? 6.041 17.451 12.576 1.00 43.50 ? 7 LYS A CE 1 +ATOM 62 N NZ . LYS A 1 7 ? 5.699 17.426 11.125 1.00 47.61 ? 7 LYS A NZ 1 +ATOM 63 N N . ARG A 1 8 ? 6.105 12.204 15.266 1.00 18.52 ? 8 ARG A N 1 +ATOM 64 C CA . ARG A 1 8 ? 6.746 10.958 15.655 1.00 18.41 ? 8 ARG A CA 1 +ATOM 65 C C . ARG A 1 8 ? 7.721 11.270 16.773 1.00 18.66 ? 8 ARG A C 1 +ATOM 66 O O . ARG A 1 8 ? 8.494 12.224 16.682 1.00 20.02 ? 8 ARG A O 1 +ATOM 67 C CB . ARG A 1 8 ? 7.501 10.351 14.474 1.00 20.91 ? 8 ARG A CB 1 +ATOM 68 C CG . ARG A 1 8 ? 6.588 9.855 13.379 1.00 22.30 ? 8 ARG A CG 1 +ATOM 69 C CD . ARG A 1 8 ? 7.358 9.141 12.298 1.00 26.74 ? 8 ARG A CD 1 +ATOM 70 N NE . ARG A 1 8 ? 6.463 8.576 11.293 1.00 30.33 ? 8 ARG A NE 1 +ATOM 71 C CZ . ARG A 1 8 ? 6.875 7.947 10.198 1.00 30.80 ? 8 ARG A CZ 1 +ATOM 72 N NH1 . ARG A 1 8 ? 8.174 7.802 9.965 1.00 31.98 ? 8 ARG A NH1 1 +ATOM 73 N NH2 . ARG A 1 8 ? 5.990 7.460 9.338 1.00 29.14 ? 8 ARG A NH2 1 +ATOM 74 N N . PRO A 1 9 ? 7.689 10.483 17.857 1.00 17.42 ? 9 PRO A N 1 +ATOM 75 C CA . PRO A 1 9 ? 8.608 10.734 18.973 1.00 16.89 ? 9 PRO A CA 1 +ATOM 76 C C . PRO A 1 9 ? 10.049 10.354 18.624 1.00 17.53 ? 9 PRO A C 1 +ATOM 77 O O . PRO A 1 9 ? 10.543 9.307 19.033 1.00 16.59 ? 9 PRO A O 1 +ATOM 78 C CB . PRO A 1 9 ? 8.018 9.877 20.097 1.00 15.13 ? 9 PRO A CB 1 +ATOM 79 C CG . PRO A 1 9 ? 7.440 8.711 19.346 1.00 14.24 ? 9 PRO A CG 1 +ATOM 80 C CD . PRO A 1 9 ? 6.751 9.395 18.179 1.00 14.56 ? 9 PRO A CD 1 +ATOM 81 N N . LEU A 1 10 ? 10.714 11.219 17.865 1.00 18.71 ? 10 LEU A N 1 +ATOM 82 C CA . LEU A 1 10 ? 12.088 10.990 17.447 1.00 20.55 ? 10 LEU A CA 1 +ATOM 83 C C . LEU A 1 10 ? 13.101 11.649 18.375 1.00 22.16 ? 10 LEU A C 1 +ATOM 84 O O . LEU A 1 10 ? 13.007 12.843 18.652 1.00 24.69 ? 10 LEU A O 1 +ATOM 85 C CB . LEU A 1 10 ? 12.290 11.520 16.031 1.00 20.65 ? 10 LEU A CB 1 +ATOM 86 C CG . LEU A 1 10 ? 11.471 10.831 14.942 1.00 24.12 ? 10 LEU A CG 1 +ATOM 87 C CD1 . LEU A 1 10 ? 11.548 11.643 13.655 1.00 24.31 ? 10 LEU A CD1 1 +ATOM 88 C CD2 . LEU A 1 10 ? 11.986 9.410 14.729 1.00 24.69 ? 10 LEU A CD2 1 +ATOM 89 N N . VAL A 1 11 ? 14.071 10.865 18.843 1.00 21.75 ? 11 VAL A N 1 +ATOM 90 C CA . VAL A 1 11 ? 15.124 11.363 19.730 1.00 21.58 ? 11 VAL A CA 1 +ATOM 91 C C . VAL A 1 11 ? 16.493 10.937 19.217 1.00 21.40 ? 11 VAL A C 1 +ATOM 92 O O . VAL A 1 11 ? 16.612 10.003 18.426 1.00 22.34 ? 11 VAL A O 1 +ATOM 93 C CB . VAL A 1 11 ? 14.975 10.820 21.177 1.00 21.15 ? 11 VAL A CB 1 +ATOM 94 C CG1 . VAL A 1 11 ? 13.689 11.346 21.808 1.00 22.87 ? 11 VAL A CG1 1 +ATOM 95 C CG2 . VAL A 1 11 ? 14.990 9.309 21.166 1.00 17.20 ? 11 VAL A CG2 1 +ATOM 96 N N . THR A 1 12 ? 17.531 11.617 19.680 1.00 22.58 ? 12 THR A N 1 +ATOM 97 C CA . THR A 1 12 ? 18.888 11.296 19.259 1.00 23.06 ? 12 THR A CA 1 +ATOM 98 C C . THR A 1 12 ? 19.502 10.206 20.136 1.00 21.64 ? 12 THR A C 1 +ATOM 99 O O . THR A 1 12 ? 19.397 10.250 21.364 1.00 20.81 ? 12 THR A O 1 +ATOM 100 C CB . THR A 1 12 ? 19.786 12.557 19.298 1.00 25.27 ? 12 THR A CB 1 +ATOM 101 O OG1 . THR A 1 12 ? 19.295 13.522 18.358 1.00 27.23 ? 12 THR A OG1 1 +ATOM 102 C CG2 . THR A 1 12 ? 21.216 12.206 18.945 1.00 25.55 ? 12 THR A CG2 1 +ATOM 103 N N . ILE A 1 13 ? 20.121 9.219 19.495 1.00 20.62 ? 13 ILE A N 1 +ATOM 104 C CA . ILE A 1 13 ? 20.770 8.127 20.212 1.00 22.22 ? 13 ILE A CA 1 +ATOM 105 C C . ILE A 1 13 ? 22.233 7.985 19.791 1.00 24.50 ? 13 ILE A C 1 +ATOM 106 O O . ILE A 1 13 ? 22.642 8.429 18.716 1.00 23.24 ? 13 ILE A O 1 +ATOM 107 C CB . ILE A 1 13 ? 20.071 6.756 19.965 1.00 19.12 ? 13 ILE A CB 1 +ATOM 108 C CG1 . ILE A 1 13 ? 20.174 6.371 18.490 1.00 17.93 ? 13 ILE A CG1 1 +ATOM 109 C CG2 . ILE A 1 13 ? 18.619 6.817 20.415 1.00 21.36 ? 13 ILE A CG2 1 +ATOM 110 C CD1 . ILE A 1 13 ? 19.677 4.970 18.178 1.00 17.53 ? 13 ILE A CD1 1 +ATOM 111 N N . ARG A 1 14 ? 23.016 7.351 20.650 1.00 26.47 ? 14 ARG A N 1 +ATOM 112 C CA . ARG A 1 14 ? 24.418 7.131 20.368 1.00 29.53 ? 14 ARG A CA 1 +ATOM 113 C C . ARG A 1 14 ? 24.719 5.648 20.534 1.00 29.44 ? 14 ARG A C 1 +ATOM 114 O O . ARG A 1 14 ? 24.527 5.077 21.607 1.00 29.79 ? 14 ARG A O 1 +ATOM 115 C CB . ARG A 1 14 ? 25.277 7.967 21.319 1.00 33.65 ? 14 ARG A CB 1 +ATOM 116 C CG . ARG A 1 14 ? 26.767 7.737 21.181 1.00 40.01 ? 14 ARG A CG 1 +ATOM 117 C CD . ARG A 1 14 ? 27.552 8.700 22.061 1.00 46.03 ? 14 ARG A CD 1 +ATOM 118 N NE . ARG A 1 14 ? 28.947 8.290 22.215 1.00 50.15 ? 14 ARG A NE 1 +ATOM 119 C CZ . ARG A 1 14 ? 29.807 8.150 21.211 1.00 52.53 ? 14 ARG A CZ 1 +ATOM 120 N NH1 . ARG A 1 14 ? 29.426 8.388 19.962 1.00 53.96 ? 14 ARG A NH1 1 +ATOM 121 N NH2 . ARG A 1 14 ? 31.053 7.768 21.459 1.00 54.49 ? 14 ARG A NH2 1 +ATOM 122 N N . ILE A 1 15 ? 25.160 5.022 19.451 1.00 30.49 ? 15 ILE A N 1 +ATOM 123 C CA . ILE A 1 15 ? 25.502 3.609 19.464 1.00 33.06 ? 15 ILE A CA 1 +ATOM 124 C C . ILE A 1 15 ? 26.664 3.371 18.513 1.00 36.28 ? 15 ILE A C 1 +ATOM 125 O O . ILE A 1 15 ? 26.680 3.885 17.392 1.00 36.12 ? 15 ILE A O 1 +ATOM 126 C CB . ILE A 1 15 ? 24.315 2.723 19.035 1.00 31.34 ? 15 ILE A CB 1 +ATOM 127 C CG1 . ILE A 1 15 ? 24.790 1.273 18.884 1.00 32.86 ? 15 ILE A CG1 1 +ATOM 128 C CG2 . ILE A 1 15 ? 23.711 3.239 17.738 1.00 29.19 ? 15 ILE A CG2 1 +ATOM 129 C CD1 . ILE A 1 15 ? 23.679 0.268 18.634 1.00 33.23 ? 15 ILE A CD1 1 +ATOM 130 N N . GLY A 1 16 ? 27.636 2.586 18.964 1.00 39.55 ? 16 GLY A N 1 +ATOM 131 C CA . GLY A 1 16 ? 28.793 2.312 18.136 1.00 43.81 ? 16 GLY A CA 1 +ATOM 132 C C . GLY A 1 16 ? 29.490 3.607 17.770 1.00 46.27 ? 16 GLY A C 1 +ATOM 133 O O . GLY A 1 16 ? 30.028 3.745 16.671 1.00 48.24 ? 16 GLY A O 1 +ATOM 134 N N . GLY A 1 17 ? 29.462 4.567 18.690 1.00 47.85 ? 17 GLY A N 1 +ATOM 135 C CA . GLY A 1 17 ? 30.106 5.848 18.453 1.00 49.30 ? 17 GLY A CA 1 +ATOM 136 C C . GLY A 1 17 ? 29.389 6.757 17.470 1.00 49.33 ? 17 GLY A C 1 +ATOM 137 O O . GLY A 1 17 ? 29.800 7.904 17.262 1.00 49.93 ? 17 GLY A O 1 +ATOM 138 N N . GLN A 1 18 ? 28.316 6.259 16.865 1.00 47.60 ? 18 GLN A N 1 +ATOM 139 C CA . GLN A 1 18 ? 27.562 7.050 15.903 1.00 46.64 ? 18 GLN A CA 1 +ATOM 140 C C . GLN A 1 18 ? 26.275 7.637 16.473 1.00 44.36 ? 18 GLN A C 1 +ATOM 141 O O . GLN A 1 18 ? 25.603 7.010 17.294 1.00 44.35 ? 18 GLN A O 1 +ATOM 142 C CB . GLN A 1 18 ? 27.219 6.200 14.680 1.00 49.88 ? 18 GLN A CB 1 +ATOM 143 C CG . GLN A 1 18 ? 28.424 5.629 13.959 1.00 52.70 ? 18 GLN A CG 1 +ATOM 144 C CD . GLN A 1 18 ? 28.051 4.983 12.641 1.00 54.85 ? 18 GLN A CD 1 +ATOM 145 O OE1 . GLN A 1 18 ? 27.253 4.044 12.598 1.00 55.43 ? 18 GLN A OE1 1 +ATOM 146 N NE2 . GLN A 1 18 ? 28.627 5.486 11.554 1.00 56.09 ? 18 GLN A NE2 1 +ATOM 147 N N . LEU A 1 19 ? 25.942 8.848 16.040 1.00 40.83 ? 19 LEU A N 1 +ATOM 148 C CA . LEU A 1 19 ? 24.715 9.497 16.479 1.00 38.69 ? 19 LEU A CA 1 +ATOM 149 C C . LEU A 1 19 ? 23.632 9.191 15.452 1.00 36.12 ? 19 LEU A C 1 +ATOM 150 O O . LEU A 1 19 ? 23.884 9.216 14.251 1.00 34.83 ? 19 LEU A O 1 +ATOM 151 C CB . LEU A 1 19 ? 24.896 11.011 16.586 1.00 40.06 ? 19 LEU A CB 1 +ATOM 152 C CG . LEU A 1 19 ? 25.772 11.558 17.713 1.00 40.90 ? 19 LEU A CG 1 +ATOM 153 C CD1 . LEU A 1 19 ? 25.647 13.072 17.740 1.00 42.05 ? 19 LEU A CD1 1 +ATOM 154 C CD2 . LEU A 1 19 ? 25.344 10.973 19.046 1.00 41.09 ? 19 LEU A CD2 1 +ATOM 155 N N . LYS A 1 20 ? 22.431 8.889 15.926 1.00 33.65 ? 20 LYS A N 1 +ATOM 156 C CA . LYS A 1 20 ? 21.324 8.581 15.033 1.00 31.35 ? 20 LYS A CA 1 +ATOM 157 C C . LYS A 1 20 ? 20.007 9.072 15.603 1.00 29.49 ? 20 LYS A C 1 +ATOM 158 O O . LYS A 1 20 ? 19.924 9.442 16.771 1.00 29.22 ? 20 LYS A O 1 +ATOM 159 C CB . LYS A 1 20 ? 21.233 7.072 14.811 1.00 32.36 ? 20 LYS A CB 1 +ATOM 160 C CG . LYS A 1 20 ? 22.402 6.483 14.056 1.00 36.08 ? 20 LYS A CG 1 +ATOM 161 C CD . LYS A 1 20 ? 22.275 4.986 13.924 1.00 37.77 ? 20 LYS A CD 1 +ATOM 162 C CE . LYS A 1 20 ? 23.396 4.430 13.062 1.00 41.91 ? 20 LYS A CE 1 +ATOM 163 N NZ . LYS A 1 20 ? 23.341 4.988 11.676 1.00 44.09 ? 20 LYS A NZ 1 +ATOM 164 N N . GLU A 1 21 ? 18.979 9.077 14.765 1.00 28.18 ? 21 GLU A N 1 +ATOM 165 C CA . GLU A 1 21 ? 17.648 9.474 15.194 1.00 28.94 ? 21 GLU A CA 1 +ATOM 166 C C . GLU A 1 21 ? 16.886 8.166 15.335 1.00 25.57 ? 21 GLU A C 1 +ATOM 167 O O . GLU A 1 21 ? 16.959 7.308 14.457 1.00 23.65 ? 21 GLU A O 1 +ATOM 168 C CB . GLU A 1 21 ? 16.980 10.354 14.142 1.00 33.15 ? 21 GLU A CB 1 +ATOM 169 C CG . GLU A 1 21 ? 17.710 11.659 13.873 1.00 41.47 ? 21 GLU A CG 1 +ATOM 170 C CD . GLU A 1 21 ? 16.981 12.866 14.436 1.00 45.68 ? 21 GLU A CD 1 +ATOM 171 O OE1 . GLU A 1 21 ? 15.834 13.124 14.003 1.00 45.77 ? 21 GLU A OE1 1 +ATOM 172 O OE2 . GLU A 1 21 ? 17.558 13.554 15.307 1.00 47.26 ? 21 GLU A OE2 1 +ATOM 173 N N . ALA A 1 22 ? 16.178 8.011 16.449 1.00 22.37 ? 22 ALA A N 1 +ATOM 174 C CA . ALA A 1 22 ? 15.413 6.803 16.712 1.00 20.70 ? 22 ALA A CA 1 +ATOM 175 C C . ALA A 1 22 ? 14.056 7.126 17.327 1.00 19.86 ? 22 ALA A C 1 +ATOM 176 O O . ALA A 1 22 ? 13.893 8.078 18.096 1.00 19.13 ? 22 ALA A O 1 +ATOM 177 C CB . ALA A 1 22 ? 16.197 5.871 17.629 1.00 20.25 ? 22 ALA A CB 1 +ATOM 178 N N . LEU A 1 23 ? 13.086 6.300 16.977 1.00 18.44 ? 23 LEU A N 1 +ATOM 179 C CA . LEU A 1 23 ? 11.715 6.449 17.425 1.00 18.31 ? 23 LEU A CA 1 +ATOM 180 C C . LEU A 1 23 ? 11.471 5.761 18.769 1.00 18.21 ? 23 LEU A C 1 +ATOM 181 O O . LEU A 1 23 ? 11.809 4.589 18.938 1.00 18.56 ? 23 LEU A O 1 +ATOM 182 C CB . LEU A 1 23 ? 10.814 5.855 16.344 1.00 18.06 ? 23 LEU A CB 1 +ATOM 183 C CG . LEU A 1 23 ? 9.296 5.893 16.388 1.00 21.23 ? 23 LEU A CG 1 +ATOM 184 C CD1 . LEU A 1 23 ? 8.765 7.303 16.136 1.00 21.41 ? 23 LEU A CD1 1 +ATOM 185 C CD2 . LEU A 1 23 ? 8.798 4.948 15.312 1.00 22.70 ? 23 LEU A CD2 1 +ATOM 186 N N . LEU A 1 24 ? 10.914 6.494 19.733 1.00 17.70 ? 24 LEU A N 1 +ATOM 187 C CA . LEU A 1 24 ? 10.593 5.902 21.030 1.00 18.72 ? 24 LEU A CA 1 +ATOM 188 C C . LEU A 1 24 ? 9.278 5.182 20.765 1.00 19.06 ? 24 LEU A C 1 +ATOM 189 O O . LEU A 1 24 ? 8.232 5.805 20.592 1.00 17.72 ? 24 LEU A O 1 +ATOM 190 C CB . LEU A 1 24 ? 10.427 6.981 22.095 1.00 19.65 ? 24 LEU A CB 1 +ATOM 191 C CG . LEU A 1 24 ? 11.717 7.779 22.335 1.00 22.62 ? 24 LEU A CG 1 +ATOM 192 C CD1 . LEU A 1 24 ? 11.478 8.795 23.433 1.00 21.26 ? 24 LEU A CD1 1 +ATOM 193 C CD2 . LEU A 1 24 ? 12.872 6.833 22.699 1.00 21.37 ? 24 LEU A CD2 1 +ATOM 194 N N . ASP A 1 25 ? 9.349 3.858 20.735 1.00 16.20 ? 25 ASP A N 1 +ATOM 195 C CA . ASP A 1 25 ? 8.200 3.032 20.391 1.00 14.54 ? 25 ASP A CA 1 +ATOM 196 C C . ASP A 1 25 ? 7.701 2.126 21.507 1.00 13.37 ? 25 ASP A C 1 +ATOM 197 O O . ASP A 1 25 ? 8.310 1.088 21.774 1.00 14.72 ? 25 ASP A O 1 +ATOM 198 C CB . ASP A 1 25 ? 8.603 2.174 19.194 1.00 16.09 ? 25 ASP A CB 1 +ATOM 199 C CG . ASP A 1 25 ? 7.428 1.578 18.480 1.00 16.74 ? 25 ASP A CG 1 +ATOM 200 O OD1 . ASP A 1 25 ? 6.349 1.461 19.100 1.00 19.36 ? 25 ASP A OD1 1 +ATOM 201 O OD2 . ASP A 1 25 ? 7.603 1.219 17.299 1.00 14.42 ? 25 ASP A OD2 1 +ATOM 202 N N . THR A 1 26 ? 6.590 2.492 22.142 1.00 12.18 ? 26 THR A N 1 +ATOM 203 C CA . THR A 1 26 ? 6.042 1.666 23.222 1.00 12.24 ? 26 THR A CA 1 +ATOM 204 C C . THR A 1 26 ? 5.420 0.366 22.729 1.00 12.52 ? 26 THR A C 1 +ATOM 205 O O . THR A 1 26 ? 5.159 -0.534 23.526 1.00 12.28 ? 26 THR A O 1 +ATOM 206 C CB . THR A 1 26 ? 4.960 2.400 24.021 1.00 10.46 ? 26 THR A CB 1 +ATOM 207 O OG1 . THR A 1 26 ? 3.988 2.941 23.119 1.00 10.04 ? 26 THR A OG1 1 +ATOM 208 C CG2 . THR A 1 26 ? 5.572 3.503 24.858 1.00 8.48 ? 26 THR A CG2 1 +ATOM 209 N N . GLY A 1 27 ? 5.172 0.274 21.423 1.00 13.71 ? 27 GLY A N 1 +ATOM 210 C CA . GLY A 1 27 ? 4.572 -0.930 20.862 1.00 14.69 ? 27 GLY A CA 1 +ATOM 211 C C . GLY A 1 27 ? 5.573 -1.971 20.385 1.00 13.26 ? 27 GLY A C 1 +ATOM 212 O O . GLY A 1 27 ? 5.203 -3.065 19.949 1.00 12.15 ? 27 GLY A O 1 +ATOM 213 N N . ALA A 1 28 ? 6.851 -1.632 20.463 1.00 14.67 ? 28 ALA A N 1 +ATOM 214 C CA . ALA A 1 28 ? 7.895 -2.548 20.039 1.00 17.09 ? 28 ALA A CA 1 +ATOM 215 C C . ALA A 1 28 ? 8.487 -3.251 21.260 1.00 17.89 ? 28 ALA A C 1 +ATOM 216 O O . ALA A 1 28 ? 8.903 -2.590 22.215 1.00 17.54 ? 28 ALA A O 1 +ATOM 217 C CB . ALA A 1 28 ? 8.980 -1.777 19.283 1.00 15.43 ? 28 ALA A CB 1 +ATOM 218 N N . ASP A 1 29 ? 8.506 -4.584 21.238 1.00 18.15 ? 29 ASP A N 1 +ATOM 219 C CA . ASP A 1 29 ? 9.068 -5.342 22.352 1.00 21.70 ? 29 ASP A CA 1 +ATOM 220 C C . ASP A 1 29 ? 10.587 -5.221 22.347 1.00 21.97 ? 29 ASP A C 1 +ATOM 221 O O . ASP A 1 29 ? 11.215 -5.086 23.400 1.00 22.23 ? 29 ASP A O 1 +ATOM 222 C CB . ASP A 1 29 ? 8.719 -6.829 22.258 1.00 25.02 ? 29 ASP A CB 1 +ATOM 223 C CG . ASP A 1 29 ? 7.237 -7.098 22.367 1.00 28.30 ? 29 ASP A CG 1 +ATOM 224 O OD1 . ASP A 1 29 ? 6.510 -6.281 22.968 1.00 32.17 ? 29 ASP A OD1 1 +ATOM 225 O OD2 . ASP A 1 29 ? 6.803 -8.152 21.864 1.00 31.09 ? 29 ASP A OD2 1 +ATOM 226 N N . ASP A 1 30 ? 11.162 -5.270 21.148 1.00 19.90 ? 30 ASP A N 1 +ATOM 227 C CA . ASP A 1 30 ? 12.605 -5.195 20.971 1.00 18.67 ? 30 ASP A CA 1 +ATOM 228 C C . ASP A 1 30 ? 13.046 -3.885 20.334 1.00 18.01 ? 30 ASP A C 1 +ATOM 229 O O . ASP A 1 30 ? 12.227 -3.041 19.983 1.00 16.90 ? 30 ASP A O 1 +ATOM 230 C CB . ASP A 1 30 ? 13.074 -6.358 20.099 1.00 20.65 ? 30 ASP A CB 1 +ATOM 231 C CG . ASP A 1 30 ? 12.459 -7.679 20.518 1.00 26.58 ? 30 ASP A CG 1 +ATOM 232 O OD1 . ASP A 1 30 ? 12.719 -8.133 21.653 1.00 28.45 ? 30 ASP A OD1 1 +ATOM 233 O OD2 . ASP A 1 30 ? 11.704 -8.259 19.710 1.00 28.60 ? 30 ASP A OD2 1 +ATOM 234 N N . THR A 1 31 ? 14.357 -3.737 20.189 1.00 16.77 ? 31 THR A N 1 +ATOM 235 C CA . THR A 1 31 ? 14.955 -2.556 19.585 1.00 16.96 ? 31 THR A CA 1 +ATOM 236 C C . THR A 1 31 ? 15.503 -2.980 18.220 1.00 17.37 ? 31 THR A C 1 +ATOM 237 O O . THR A 1 31 ? 16.271 -3.936 18.120 1.00 17.46 ? 31 THR A O 1 +ATOM 238 C CB . THR A 1 31 ? 16.087 -2.008 20.494 1.00 17.00 ? 31 THR A CB 1 +ATOM 239 O OG1 . THR A 1 31 ? 15.503 -1.476 21.691 1.00 14.13 ? 31 THR A OG1 1 +ATOM 240 C CG2 . THR A 1 31 ? 16.904 -0.920 19.780 1.00 11.85 ? 31 THR A CG2 1 +ATOM 241 N N . VAL A 1 32 ? 15.095 -2.275 17.171 1.00 16.54 ? 32 VAL A N 1 +ATOM 242 C CA . VAL A 1 32 ? 15.523 -2.611 15.821 1.00 17.11 ? 32 VAL A CA 1 +ATOM 243 C C . VAL A 1 32 ? 16.175 -1.427 15.142 1.00 17.92 ? 32 VAL A C 1 +ATOM 244 O O . VAL A 1 32 ? 15.565 -0.368 14.992 1.00 19.45 ? 32 VAL A O 1 +ATOM 245 C CB . VAL A 1 32 ? 14.323 -3.077 14.970 1.00 18.73 ? 32 VAL A CB 1 +ATOM 246 C CG1 . VAL A 1 32 ? 14.807 -3.659 13.654 1.00 19.67 ? 32 VAL A CG1 1 +ATOM 247 C CG2 . VAL A 1 32 ? 13.520 -4.107 15.738 1.00 20.30 ? 32 VAL A CG2 1 +ATOM 248 N N . LEU A 1 33 ? 17.419 -1.606 14.720 1.00 17.45 ? 33 LEU A N 1 +ATOM 249 C CA . LEU A 1 33 ? 18.138 -0.521 14.075 1.00 20.14 ? 33 LEU A CA 1 +ATOM 250 C C . LEU A 1 33 ? 18.392 -0.800 12.612 1.00 19.67 ? 33 LEU A C 1 +ATOM 251 O O . LEU A 1 33 ? 18.478 -1.952 12.197 1.00 20.45 ? 33 LEU A O 1 +ATOM 252 C CB . LEU A 1 33 ? 19.470 -0.284 14.780 1.00 20.15 ? 33 LEU A CB 1 +ATOM 253 C CG . LEU A 1 33 ? 19.369 -0.122 16.297 1.00 24.94 ? 33 LEU A CG 1 +ATOM 254 C CD1 . LEU A 1 33 ? 20.753 0.172 16.876 1.00 25.98 ? 33 LEU A CD1 1 +ATOM 255 C CD2 . LEU A 1 33 ? 18.393 0.998 16.628 1.00 23.82 ? 33 LEU A CD2 1 +ATOM 256 N N . GLU A 1 34 ? 18.499 0.268 11.832 1.00 22.45 ? 34 GLU A N 1 +ATOM 257 C CA . GLU A 1 34 ? 18.774 0.149 10.408 1.00 26.58 ? 34 GLU A CA 1 +ATOM 258 C C . GLU A 1 34 ? 20.123 -0.547 10.233 1.00 26.01 ? 34 GLU A C 1 +ATOM 259 O O . GLU A 1 34 ? 20.984 -0.484 11.113 1.00 23.95 ? 34 GLU A O 1 +ATOM 260 C CB . GLU A 1 34 ? 18.817 1.534 9.767 1.00 30.20 ? 34 GLU A CB 1 +ATOM 261 C CG . GLU A 1 34 ? 17.575 2.370 10.044 1.00 38.70 ? 34 GLU A CG 1 +ATOM 262 C CD . GLU A 1 34 ? 17.509 3.630 9.200 1.00 44.18 ? 34 GLU A CD 1 +ATOM 263 O OE1 . GLU A 1 34 ? 18.433 4.465 9.298 1.00 46.42 ? 34 GLU A OE1 1 +ATOM 264 O OE2 . GLU A 1 34 ? 16.528 3.783 8.438 1.00 47.52 ? 34 GLU A OE2 1 +ATOM 265 N N . GLU A 1 35 ? 20.296 -1.215 9.100 1.00 27.12 ? 35 GLU A N 1 +ATOM 266 C CA . GLU A 1 35 ? 21.532 -1.928 8.805 1.00 28.70 ? 35 GLU A CA 1 +ATOM 267 C C . GLU A 1 35 ? 22.794 -1.142 9.154 1.00 28.96 ? 35 GLU A C 1 +ATOM 268 O O . GLU A 1 35 ? 22.959 0.000 8.736 1.00 29.43 ? 35 GLU A O 1 +ATOM 269 C CB . GLU A 1 35 ? 21.572 -2.289 7.327 1.00 31.68 ? 35 GLU A CB 1 +ATOM 270 C CG . GLU A 1 35 ? 22.760 -3.138 6.939 1.00 34.18 ? 35 GLU A CG 1 +ATOM 271 C CD . GLU A 1 35 ? 22.843 -4.396 7.772 1.00 37.63 ? 35 GLU A CD 1 +ATOM 272 O OE1 . GLU A 1 35 ? 21.800 -5.073 7.920 1.00 39.12 ? 35 GLU A OE1 1 +ATOM 273 O OE2 . GLU A 1 35 ? 23.945 -4.704 8.275 1.00 38.59 ? 35 GLU A OE2 1 +ATOM 274 N N . MET A 1 36 ? 23.675 -1.762 9.931 1.00 29.64 ? 36 MET A N 1 +ATOM 275 C CA . MET A 1 36 ? 24.945 -1.155 10.323 1.00 33.03 ? 36 MET A CA 1 +ATOM 276 C C . MET A 1 36 ? 25.850 -2.305 10.732 1.00 33.79 ? 36 MET A C 1 +ATOM 277 O O . MET A 1 36 ? 25.394 -3.253 11.367 1.00 33.68 ? 36 MET A O 1 +ATOM 278 C CB . MET A 1 36 ? 24.755 -0.175 11.483 1.00 35.28 ? 36 MET A CB 1 +ATOM 279 C CG . MET A 1 36 ? 24.488 -0.808 12.832 1.00 39.02 ? 36 MET A CG 1 +ATOM 280 S SD . MET A 1 36 ? 24.110 0.461 14.062 1.00 44.31 ? 36 MET A SD 1 +ATOM 281 C CE . MET A 1 36 ? 25.665 1.366 14.112 1.00 41.19 ? 36 MET A CE 1 +ATOM 282 N N . ASN A 1 37 ? 27.127 -2.229 10.376 1.00 35.27 ? 37 ASN A N 1 +ATOM 283 C CA . ASN A 1 37 ? 28.035 -3.322 10.688 1.00 38.44 ? 37 ASN A CA 1 +ATOM 284 C C . ASN A 1 37 ? 28.791 -3.235 12.014 1.00 37.89 ? 37 ASN A C 1 +ATOM 285 O O . ASN A 1 37 ? 29.966 -2.865 12.062 1.00 37.18 ? 37 ASN A O 1 +ATOM 286 C CB . ASN A 1 37 ? 29.021 -3.520 9.532 1.00 41.22 ? 37 ASN A CB 1 +ATOM 287 C CG . ASN A 1 37 ? 29.527 -4.952 9.442 1.00 45.90 ? 37 ASN A CG 1 +ATOM 288 O OD1 . ASN A 1 37 ? 30.224 -5.318 8.496 1.00 50.50 ? 37 ASN A OD1 1 +ATOM 289 N ND2 . ASN A 1 37 ? 29.173 -5.770 10.430 1.00 47.22 ? 37 ASN A ND2 1 +ATOM 290 N N . LEU A 1 38 ? 28.105 -3.605 13.089 1.00 36.75 ? 38 LEU A N 1 +ATOM 291 C CA . LEU A 1 38 ? 28.695 -3.593 14.417 1.00 36.37 ? 38 LEU A CA 1 +ATOM 292 C C . LEU A 1 38 ? 29.613 -4.790 14.605 1.00 35.76 ? 38 LEU A C 1 +ATOM 293 O O . LEU A 1 38 ? 29.341 -5.876 14.107 1.00 37.91 ? 38 LEU A O 1 +ATOM 294 C CB . LEU A 1 38 ? 27.601 -3.646 15.480 1.00 37.10 ? 38 LEU A CB 1 +ATOM 295 C CG . LEU A 1 38 ? 26.775 -2.386 15.714 1.00 38.17 ? 38 LEU A CG 1 +ATOM 296 C CD1 . LEU A 1 38 ? 25.572 -2.724 16.576 1.00 39.36 ? 38 LEU A CD1 1 +ATOM 297 C CD2 . LEU A 1 38 ? 27.642 -1.331 16.373 1.00 37.65 ? 38 LEU A CD2 1 +ATOM 298 N N . PRO A 1 39 ? 30.723 -4.602 15.325 1.00 35.47 ? 39 PRO A N 1 +ATOM 299 C CA . PRO A 1 39 ? 31.648 -5.711 15.556 1.00 34.59 ? 39 PRO A CA 1 +ATOM 300 C C . PRO A 1 39 ? 31.041 -6.657 16.591 1.00 34.46 ? 39 PRO A C 1 +ATOM 301 O O . PRO A 1 39 ? 30.151 -6.271 17.350 1.00 32.93 ? 39 PRO A O 1 +ATOM 302 C CB . PRO A 1 39 ? 32.890 -5.007 16.087 1.00 35.63 ? 39 PRO A CB 1 +ATOM 303 C CG . PRO A 1 39 ? 32.298 -3.868 16.873 1.00 35.09 ? 39 PRO A CG 1 +ATOM 304 C CD . PRO A 1 39 ? 31.227 -3.356 15.933 1.00 34.65 ? 39 PRO A CD 1 +ATOM 305 N N . GLY A 1 40 ? 31.517 -7.894 16.621 1.00 34.42 ? 40 GLY A N 1 +ATOM 306 C CA . GLY A 1 40 ? 30.996 -8.840 17.586 1.00 35.38 ? 40 GLY A CA 1 +ATOM 307 C C . GLY A 1 40 ? 30.176 -9.962 16.981 1.00 36.41 ? 40 GLY A C 1 +ATOM 308 O O . GLY A 1 40 ? 29.787 -9.917 15.811 1.00 36.73 ? 40 GLY A O 1 +ATOM 309 N N . ARG A 1 41 ? 29.921 -10.981 17.792 1.00 35.63 ? 41 ARG A N 1 +ATOM 310 C CA . ARG A 1 41 ? 29.143 -12.123 17.351 1.00 35.26 ? 41 ARG A CA 1 +ATOM 311 C C . ARG A 1 41 ? 27.661 -11.780 17.435 1.00 35.29 ? 41 ARG A C 1 +ATOM 312 O O . ARG A 1 41 ? 27.255 -10.885 18.183 1.00 33.90 ? 41 ARG A O 1 +ATOM 313 C CB . ARG A 1 41 ? 29.453 -13.334 18.226 1.00 34.41 ? 41 ARG A CB 1 +ATOM 314 N N . TRP A 1 42 ? 26.857 -12.490 16.656 1.00 33.84 ? 42 TRP A N 1 +ATOM 315 C CA . TRP A 1 42 ? 25.419 -12.278 16.660 1.00 33.03 ? 42 TRP A CA 1 +ATOM 316 C C . TRP A 1 42 ? 24.712 -13.560 16.265 1.00 32.33 ? 42 TRP A C 1 +ATOM 317 O O . TRP A 1 42 ? 25.313 -14.469 15.693 1.00 31.29 ? 42 TRP A O 1 +ATOM 318 C CB . TRP A 1 42 ? 25.028 -11.153 15.691 1.00 32.84 ? 42 TRP A CB 1 +ATOM 319 C CG . TRP A 1 42 ? 25.624 -11.294 14.333 1.00 33.01 ? 42 TRP A CG 1 +ATOM 320 C CD1 . TRP A 1 42 ? 26.788 -10.742 13.890 1.00 35.18 ? 42 TRP A CD1 1 +ATOM 321 C CD2 . TRP A 1 42 ? 25.115 -12.081 13.250 1.00 33.56 ? 42 TRP A CD2 1 +ATOM 322 N NE1 . TRP A 1 42 ? 27.041 -11.137 12.598 1.00 36.53 ? 42 TRP A NE1 1 +ATOM 323 C CE2 . TRP A 1 42 ? 26.029 -11.961 12.181 1.00 35.85 ? 42 TRP A CE2 1 +ATOM 324 C CE3 . TRP A 1 42 ? 23.977 -12.880 13.081 1.00 32.61 ? 42 TRP A CE3 1 +ATOM 325 C CZ2 . TRP A 1 42 ? 25.841 -12.609 10.956 1.00 36.54 ? 42 TRP A CZ2 1 +ATOM 326 C CZ3 . TRP A 1 42 ? 23.789 -13.526 11.865 1.00 33.93 ? 42 TRP A CZ3 1 +ATOM 327 C CH2 . TRP A 1 42 ? 24.718 -13.387 10.817 1.00 36.16 ? 42 TRP A CH2 1 +ATOM 328 N N . LYS A 1 43 ? 23.431 -13.640 16.586 1.00 33.40 ? 43 LYS A N 1 +ATOM 329 C CA . LYS A 1 43 ? 22.650 -14.809 16.235 1.00 34.02 ? 43 LYS A CA 1 +ATOM 330 C C . LYS A 1 43 ? 21.527 -14.365 15.308 1.00 31.03 ? 43 LYS A C 1 +ATOM 331 O O . LYS A 1 43 ? 20.982 -13.273 15.460 1.00 30.59 ? 43 LYS A O 1 +ATOM 332 C CB . LYS A 1 43 ? 22.107 -15.483 17.502 1.00 37.08 ? 43 LYS A CB 1 +ATOM 333 C CG . LYS A 1 43 ? 21.432 -14.550 18.490 1.00 42.03 ? 43 LYS A CG 1 +ATOM 334 C CD . LYS A 1 43 ? 21.351 -15.186 19.878 1.00 46.75 ? 43 LYS A CD 1 +ATOM 335 C CE . LYS A 1 43 ? 20.596 -16.510 19.850 1.00 50.54 ? 43 LYS A CE 1 +ATOM 336 N NZ . LYS A 1 43 ? 20.519 -17.152 21.197 1.00 52.70 ? 43 LYS A NZ 1 +ATOM 337 N N . PRO A 1 44 ? 21.190 -15.194 14.311 1.00 29.38 ? 44 PRO A N 1 +ATOM 338 C CA . PRO A 1 44 ? 20.124 -14.860 13.364 1.00 25.06 ? 44 PRO A CA 1 +ATOM 339 C C . PRO A 1 44 ? 18.778 -14.892 14.071 1.00 23.95 ? 44 PRO A C 1 +ATOM 340 O O . PRO A 1 44 ? 18.591 -15.653 15.023 1.00 20.37 ? 44 PRO A O 1 +ATOM 341 C CB . PRO A 1 44 ? 20.248 -15.960 12.321 1.00 26.26 ? 44 PRO A CB 1 +ATOM 342 C CG . PRO A 1 44 ? 20.624 -17.142 13.162 1.00 26.44 ? 44 PRO A CG 1 +ATOM 343 C CD . PRO A 1 44 ? 21.696 -16.559 14.067 1.00 29.01 ? 44 PRO A CD 1 +ATOM 344 N N . LYS A 1 45 ? 17.842 -14.071 13.606 1.00 25.09 ? 45 LYS A N 1 +ATOM 345 C CA . LYS A 1 45 ? 16.524 -14.021 14.222 1.00 26.54 ? 45 LYS A CA 1 +ATOM 346 C C . LYS A 1 45 ? 15.450 -13.464 13.285 1.00 26.99 ? 45 LYS A C 1 +ATOM 347 O O . LYS A 1 45 ? 15.743 -12.775 12.302 1.00 23.91 ? 45 LYS A O 1 +ATOM 348 C CB . LYS A 1 45 ? 16.592 -13.188 15.505 1.00 28.12 ? 45 LYS A CB 1 +ATOM 349 C CG . LYS A 1 45 ? 15.313 -13.163 16.333 1.00 33.37 ? 45 LYS A CG 1 +ATOM 350 C CD . LYS A 1 45 ? 15.509 -12.329 17.596 1.00 36.08 ? 45 LYS A CD 1 +ATOM 351 C CE . LYS A 1 45 ? 14.224 -12.174 18.395 1.00 39.37 ? 45 LYS A CE 1 +ATOM 352 N NZ . LYS A 1 45 ? 13.749 -13.456 18.981 1.00 42.31 ? 45 LYS A NZ 1 +ATOM 353 N N . MET A 1 46 ? 14.203 -13.786 13.611 1.00 26.98 ? 46 MET A N 1 +ATOM 354 C CA . MET A 1 46 ? 13.042 -13.347 12.849 1.00 26.81 ? 46 MET A CA 1 +ATOM 355 C C . MET A 1 46 ? 12.145 -12.527 13.764 1.00 25.53 ? 46 MET A C 1 +ATOM 356 O O . MET A 1 46 ? 11.862 -12.940 14.888 1.00 24.15 ? 46 MET A O 1 +ATOM 357 C CB . MET A 1 46 ? 12.248 -14.556 12.344 1.00 26.53 ? 46 MET A CB 1 +ATOM 358 C CG . MET A 1 46 ? 13.020 -15.452 11.403 1.00 30.25 ? 46 MET A CG 1 +ATOM 359 S SD . MET A 1 46 ? 13.289 -14.649 9.838 1.00 31.22 ? 46 MET A SD 1 +ATOM 360 C CE . MET A 1 46 ? 12.106 -15.520 8.797 1.00 31.81 ? 46 MET A CE 1 +ATOM 361 N N . ILE A 1 47 ? 11.714 -11.365 13.286 1.00 22.44 ? 47 ILE A N 1 +ATOM 362 C CA . ILE A 1 47 ? 10.823 -10.522 14.059 1.00 22.54 ? 47 ILE A CA 1 +ATOM 363 C C . ILE A 1 47 ? 9.662 -10.122 13.167 1.00 22.64 ? 47 ILE A C 1 +ATOM 364 O O . ILE A 1 47 ? 9.833 -9.870 11.969 1.00 21.27 ? 47 ILE A O 1 +ATOM 365 C CB . ILE A 1 47 ? 11.527 -9.256 14.594 1.00 25.41 ? 47 ILE A CB 1 +ATOM 366 C CG1 . ILE A 1 47 ? 12.240 -8.529 13.455 1.00 26.15 ? 47 ILE A CG1 1 +ATOM 367 C CG2 . ILE A 1 47 ? 12.497 -9.632 15.697 1.00 27.75 ? 47 ILE A CG2 1 +ATOM 368 C CD1 . ILE A 1 47 ? 12.942 -7.274 13.888 1.00 29.91 ? 47 ILE A CD1 1 +ATOM 369 N N . GLY A 1 48 ? 8.474 -10.085 13.755 1.00 22.43 ? 48 GLY A N 1 +ATOM 370 C CA . GLY A 1 48 ? 7.300 -9.728 12.998 1.00 25.30 ? 48 GLY A CA 1 +ATOM 371 C C . GLY A 1 48 ? 6.778 -8.346 13.318 1.00 27.90 ? 48 GLY A C 1 +ATOM 372 O O . GLY A 1 48 ? 6.697 -7.938 14.479 1.00 28.51 ? 48 GLY A O 1 +ATOM 373 N N . GLY A 1 49 ? 6.444 -7.615 12.265 1.00 28.46 ? 49 GLY A N 1 +ATOM 374 C CA . GLY A 1 49 ? 5.888 -6.287 12.423 1.00 28.67 ? 49 GLY A CA 1 +ATOM 375 C C . GLY A 1 49 ? 4.645 -6.287 11.566 1.00 28.67 ? 49 GLY A C 1 +ATOM 376 O O . GLY A 1 49 ? 4.236 -7.338 11.076 1.00 29.34 ? 49 GLY A O 1 +ATOM 377 N N 1 ILE A 1 50 ? 4.022 -5.130 11.385 0.50 27.83 ? 50 ILE A N 1 +ATOM 378 N N 2 ILE A 1 50 ? 4.041 -5.119 11.389 0.50 28.36 ? 50 ILE A N 1 +ATOM 379 C CA 1 ILE A 1 50 ? 2.801 -5.050 10.589 0.50 28.02 ? 50 ILE A CA 1 +ATOM 380 C CA 2 ILE A 1 50 ? 2.877 -5.026 10.528 0.50 29.05 ? 50 ILE A CA 1 +ATOM 381 C C 1 ILE A 1 50 ? 2.794 -5.775 9.237 0.50 27.32 ? 50 ILE A C 1 +ATOM 382 C C 2 ILE A 1 50 ? 3.445 -5.373 9.157 0.50 28.48 ? 50 ILE A C 1 +ATOM 383 O O 1 ILE A 1 50 ? 1.901 -6.581 8.980 0.50 27.06 ? 50 ILE A O 1 +ATOM 384 O O 2 ILE A 1 50 ? 4.561 -4.973 8.828 0.50 28.64 ? 50 ILE A O 1 +ATOM 385 C CB 1 ILE A 1 50 ? 2.382 -3.570 10.367 0.50 29.07 ? 50 ILE A CB 1 +ATOM 386 C CB 2 ILE A 1 50 ? 2.303 -3.586 10.494 0.50 30.19 ? 50 ILE A CB 1 +ATOM 387 C CG1 1 ILE A 1 50 ? 1.920 -2.959 11.694 0.50 29.78 ? 50 ILE A CG1 1 +ATOM 388 C CG1 2 ILE A 1 50 ? 1.731 -3.216 11.867 0.50 30.98 ? 50 ILE A CG1 1 +ATOM 389 C CG2 1 ILE A 1 50 ? 1.269 -3.481 9.338 0.50 29.83 ? 50 ILE A CG2 1 +ATOM 390 C CG2 2 ILE A 1 50 ? 1.234 -3.470 9.421 0.50 30.81 ? 50 ILE A CG2 1 +ATOM 391 C CD1 1 ILE A 1 50 ? 0.773 -3.710 12.371 0.50 28.63 ? 50 ILE A CD1 1 +ATOM 392 C CD1 2 ILE A 1 50 ? 0.625 -4.135 12.354 0.50 30.24 ? 50 ILE A CD1 1 +ATOM 393 N N 1 GLY A 1 51 ? 3.779 -5.510 8.382 0.50 27.12 ? 51 GLY A N 1 +ATOM 394 N N 2 GLY A 1 51 ? 2.701 -6.136 8.369 0.50 28.56 ? 51 GLY A N 1 +ATOM 395 C CA 1 GLY A 1 51 ? 3.795 -6.138 7.067 0.50 27.26 ? 51 GLY A CA 1 +ATOM 396 C CA 2 GLY A 1 51 ? 3.194 -6.498 7.055 0.50 28.18 ? 51 GLY A CA 1 +ATOM 397 C C 1 GLY A 1 51 ? 4.438 -7.507 6.910 0.50 26.82 ? 51 GLY A C 1 +ATOM 398 C C 2 GLY A 1 51 ? 3.854 -7.863 6.998 0.50 27.22 ? 51 GLY A C 1 +ATOM 399 O O 1 GLY A 1 51 ? 4.729 -7.926 5.791 0.50 27.45 ? 51 GLY A O 1 +ATOM 400 O O 2 GLY A 1 51 ? 3.668 -8.594 6.026 0.50 27.48 ? 51 GLY A O 1 +ATOM 401 N N . GLY A 1 52 ? 4.634 -8.216 8.016 1.00 27.23 ? 52 GLY A N 1 +ATOM 402 C CA . GLY A 1 52 ? 5.269 -9.524 7.986 1.00 25.98 ? 52 GLY A CA 1 +ATOM 403 C C . GLY A 1 52 ? 6.546 -9.618 8.808 1.00 24.86 ? 52 GLY A C 1 +ATOM 404 O O . GLY A 1 52 ? 6.794 -8.789 9.685 1.00 24.65 ? 52 GLY A O 1 +ATOM 405 N N . PHE A 1 53 ? 7.351 -10.638 8.522 1.00 22.31 ? 53 PHE A N 1 +ATOM 406 C CA . PHE A 1 53 ? 8.607 -10.874 9.223 1.00 20.07 ? 53 PHE A CA 1 +ATOM 407 C C . PHE A 1 53 ? 9.824 -10.471 8.413 1.00 19.75 ? 53 PHE A C 1 +ATOM 408 O O . PHE A 1 53 ? 9.829 -10.559 7.191 1.00 20.81 ? 53 PHE A O 1 +ATOM 409 C CB . PHE A 1 53 ? 8.769 -12.356 9.565 1.00 19.09 ? 53 PHE A CB 1 +ATOM 410 C CG . PHE A 1 53 ? 7.937 -12.813 10.720 1.00 18.12 ? 53 PHE A CG 1 +ATOM 411 C CD1 . PHE A 1 53 ? 6.563 -12.994 10.582 1.00 16.69 ? 53 PHE A CD1 1 +ATOM 412 C CD2 . PHE A 1 53 ? 8.528 -13.058 11.956 1.00 15.14 ? 53 PHE A CD2 1 +ATOM 413 C CE1 . PHE A 1 53 ? 5.795 -13.410 11.657 1.00 12.53 ? 53 PHE A CE1 1 +ATOM 414 C CE2 . PHE A 1 53 ? 7.758 -13.472 13.033 1.00 15.61 ? 53 PHE A CE2 1 +ATOM 415 C CZ . PHE A 1 53 ? 6.390 -13.647 12.878 1.00 12.52 ? 53 PHE A CZ 1 +ATOM 416 N N . ILE A 1 54 ? 10.865 -10.039 9.109 1.00 19.18 ? 54 ILE A N 1 +ATOM 417 C CA . ILE A 1 54 ? 12.111 -9.681 8.458 1.00 18.53 ? 54 ILE A CA 1 +ATOM 418 C C . ILE A 1 54 ? 13.235 -10.374 9.225 1.00 19.33 ? 54 ILE A C 1 +ATOM 419 O O . ILE A 1 54 ? 13.148 -10.571 10.440 1.00 18.09 ? 54 ILE A O 1 +ATOM 420 C CB . ILE A 1 54 ? 12.357 -8.166 8.461 1.00 19.61 ? 54 ILE A CB 1 +ATOM 421 C CG1 . ILE A 1 54 ? 12.398 -7.647 9.899 1.00 20.05 ? 54 ILE A CG1 1 +ATOM 422 C CG2 . ILE A 1 54 ? 11.279 -7.462 7.652 1.00 20.47 ? 54 ILE A CG2 1 +ATOM 423 C CD1 . ILE A 1 54 ? 13.063 -6.293 10.024 1.00 21.71 ? 54 ILE A CD1 1 +ATOM 424 N N . LYS A 1 55 ? 14.284 -10.757 8.513 1.00 18.45 ? 55 LYS A N 1 +ATOM 425 C CA . LYS A 1 55 ? 15.405 -11.426 9.141 1.00 20.98 ? 55 LYS A CA 1 +ATOM 426 C C . LYS A 1 55 ? 16.327 -10.350 9.697 1.00 19.96 ? 55 LYS A C 1 +ATOM 427 O O . LYS A 1 55 ? 16.636 -9.376 9.008 1.00 19.22 ? 55 LYS A O 1 +ATOM 428 C CB . LYS A 1 55 ? 16.130 -12.295 8.109 1.00 23.59 ? 55 LYS A CB 1 +ATOM 429 C CG . LYS A 1 55 ? 17.213 -13.195 8.674 1.00 30.57 ? 55 LYS A CG 1 +ATOM 430 C CD . LYS A 1 55 ? 17.770 -14.105 7.582 1.00 35.48 ? 55 LYS A CD 1 +ATOM 431 C CE . LYS A 1 55 ? 18.960 -14.916 8.076 1.00 40.04 ? 55 LYS A CE 1 +ATOM 432 N NZ . LYS A 1 55 ? 20.085 -14.045 8.538 1.00 43.68 ? 55 LYS A NZ 1 +ATOM 433 N N . VAL A 1 56 ? 16.741 -10.510 10.950 1.00 18.45 ? 56 VAL A N 1 +ATOM 434 C CA . VAL A 1 56 ? 17.624 -9.537 11.582 1.00 19.56 ? 56 VAL A CA 1 +ATOM 435 C C . VAL A 1 56 ? 18.760 -10.217 12.321 1.00 20.27 ? 56 VAL A C 1 +ATOM 436 O O . VAL A 1 56 ? 18.715 -11.416 12.603 1.00 18.65 ? 56 VAL A O 1 +ATOM 437 C CB . VAL A 1 56 ? 16.865 -8.643 12.608 1.00 20.65 ? 56 VAL A CB 1 +ATOM 438 C CG1 . VAL A 1 56 ? 15.751 -7.881 11.916 1.00 20.60 ? 56 VAL A CG1 1 +ATOM 439 C CG2 . VAL A 1 56 ? 16.304 -9.501 13.741 1.00 23.04 ? 56 VAL A CG2 1 +ATOM 440 N N . ARG A 1 57 ? 19.779 -9.437 12.646 1.00 22.10 ? 57 ARG A N 1 +ATOM 441 C CA . ARG A 1 57 ? 20.916 -9.961 13.376 1.00 23.01 ? 57 ARG A CA 1 +ATOM 442 C C . ARG A 1 57 ? 20.868 -9.434 14.799 1.00 22.76 ? 57 ARG A C 1 +ATOM 443 O O . ARG A 1 57 ? 20.803 -8.231 15.034 1.00 25.15 ? 57 ARG A O 1 +ATOM 444 C CB . ARG A 1 57 ? 22.206 -9.572 12.658 1.00 24.16 ? 57 ARG A CB 1 +ATOM 445 C CG . ARG A 1 57 ? 22.350 -10.331 11.348 1.00 30.19 ? 57 ARG A CG 1 +ATOM 446 C CD . ARG A 1 57 ? 23.606 -9.981 10.563 1.00 35.84 ? 57 ARG A CD 1 +ATOM 447 N NE . ARG A 1 57 ? 23.595 -8.603 10.087 1.00 39.05 ? 57 ARG A NE 1 +ATOM 448 C CZ . ARG A 1 57 ? 24.397 -7.658 10.558 1.00 40.50 ? 57 ARG A CZ 1 +ATOM 449 N NH1 . ARG A 1 57 ? 25.268 -7.958 11.512 1.00 40.32 ? 57 ARG A NH1 1 +ATOM 450 N NH2 . ARG A 1 57 ? 24.324 -6.421 10.086 1.00 41.65 ? 57 ARG A NH2 1 +ATOM 451 N N . GLN A 1 58 ? 20.877 -10.351 15.754 1.00 22.36 ? 58 GLN A N 1 +ATOM 452 C CA . GLN A 1 58 ? 20.808 -9.978 17.156 1.00 23.67 ? 58 GLN A CA 1 +ATOM 453 C C . GLN A 1 58 ? 22.168 -9.833 17.835 1.00 23.84 ? 58 GLN A C 1 +ATOM 454 O O . GLN A 1 58 ? 22.975 -10.764 17.850 1.00 23.64 ? 58 GLN A O 1 +ATOM 455 C CB . GLN A 1 58 ? 19.973 -11.007 17.919 1.00 21.98 ? 58 GLN A CB 1 +ATOM 456 C CG . GLN A 1 58 ? 19.894 -10.771 19.418 1.00 24.18 ? 58 GLN A CG 1 +ATOM 457 C CD . GLN A 1 58 ? 19.242 -11.932 20.134 1.00 26.81 ? 58 GLN A CD 1 +ATOM 458 O OE1 . GLN A 1 58 ? 18.159 -12.368 19.760 1.00 28.49 ? 58 GLN A OE1 1 +ATOM 459 N NE2 . GLN A 1 58 ? 19.902 -12.445 21.168 1.00 29.44 ? 58 GLN A NE2 1 +ATOM 460 N N . TYR A 1 59 ? 22.411 -8.651 18.390 1.00 24.40 ? 59 TYR A N 1 +ATOM 461 C CA . TYR A 1 59 ? 23.642 -8.374 19.120 1.00 23.69 ? 59 TYR A CA 1 +ATOM 462 C C . TYR A 1 59 ? 23.256 -8.171 20.582 1.00 23.33 ? 59 TYR A C 1 +ATOM 463 O O . TYR A 1 59 ? 22.274 -7.492 20.869 1.00 21.55 ? 59 TYR A O 1 +ATOM 464 C CB . TYR A 1 59 ? 24.306 -7.102 18.604 1.00 22.72 ? 59 TYR A CB 1 +ATOM 465 C CG . TYR A 1 59 ? 24.885 -7.208 17.218 1.00 24.72 ? 59 TYR A CG 1 +ATOM 466 C CD1 . TYR A 1 59 ? 24.078 -7.094 16.090 1.00 25.05 ? 59 TYR A CD1 1 +ATOM 467 C CD2 . TYR A 1 59 ? 26.257 -7.380 17.034 1.00 25.81 ? 59 TYR A CD2 1 +ATOM 468 C CE1 . TYR A 1 59 ? 24.628 -7.143 14.808 1.00 26.77 ? 59 TYR A CE1 1 +ATOM 469 C CE2 . TYR A 1 59 ? 26.817 -7.430 15.760 1.00 25.32 ? 59 TYR A CE2 1 +ATOM 470 C CZ . TYR A 1 59 ? 26.000 -7.309 14.653 1.00 27.19 ? 59 TYR A CZ 1 +ATOM 471 O OH . TYR A 1 59 ? 26.560 -7.347 13.397 1.00 28.60 ? 59 TYR A OH 1 +ATOM 472 N N . ASP A 1 60 ? 24.019 -8.751 21.504 1.00 24.12 ? 60 ASP A N 1 +ATOM 473 C CA . ASP A 1 60 ? 23.710 -8.601 22.922 1.00 26.38 ? 60 ASP A CA 1 +ATOM 474 C C . ASP A 1 60 ? 24.654 -7.650 23.632 1.00 25.32 ? 60 ASP A C 1 +ATOM 475 O O . ASP A 1 60 ? 25.766 -7.407 23.171 1.00 26.06 ? 60 ASP A O 1 +ATOM 476 C CB . ASP A 1 60 ? 23.750 -9.954 23.642 1.00 30.86 ? 60 ASP A CB 1 +ATOM 477 C CG . ASP A 1 60 ? 22.757 -10.948 23.075 1.00 35.51 ? 60 ASP A CG 1 +ATOM 478 O OD1 . ASP A 1 60 ? 21.599 -10.555 22.809 1.00 36.46 ? 60 ASP A OD1 1 +ATOM 479 O OD2 . ASP A 1 60 ? 23.136 -12.127 22.907 1.00 38.52 ? 60 ASP A OD2 1 +ATOM 480 N N . GLN A 1 61 ? 24.185 -7.122 24.760 1.00 26.00 ? 61 GLN A N 1 +ATOM 481 C CA . GLN A 1 61 ? 24.945 -6.208 25.611 1.00 25.98 ? 61 GLN A CA 1 +ATOM 482 C C . GLN A 1 61 ? 25.591 -5.038 24.895 1.00 24.30 ? 61 GLN A C 1 +ATOM 483 O O . GLN A 1 61 ? 26.784 -4.783 25.047 1.00 23.54 ? 61 GLN A O 1 +ATOM 484 C CB . GLN A 1 61 ? 26.009 -6.985 26.391 1.00 28.61 ? 61 GLN A CB 1 +ATOM 485 C CG . GLN A 1 61 ? 25.422 -7.959 27.398 1.00 34.11 ? 61 GLN A CG 1 +ATOM 486 C CD . GLN A 1 61 ? 24.425 -7.291 28.329 1.00 39.79 ? 61 GLN A CD 1 +ATOM 487 O OE1 . GLN A 1 61 ? 24.773 -6.375 29.074 1.00 43.34 ? 61 GLN A OE1 1 +ATOM 488 N NE2 . GLN A 1 61 ? 23.175 -7.741 28.285 1.00 42.81 ? 61 GLN A NE2 1 +ATOM 489 N N . ILE A 1 62 ? 24.794 -4.318 24.120 1.00 23.30 ? 62 ILE A N 1 +ATOM 490 C CA . ILE A 1 62 ? 25.301 -3.173 23.395 1.00 22.56 ? 62 ILE A CA 1 +ATOM 491 C C . ILE A 1 62 ? 24.995 -1.902 24.180 1.00 23.45 ? 62 ILE A C 1 +ATOM 492 O O . ILE A 1 62 ? 23.856 -1.684 24.598 1.00 22.55 ? 62 ILE A O 1 +ATOM 493 C CB . ILE A 1 62 ? 24.658 -3.073 22.007 1.00 21.90 ? 62 ILE A CB 1 +ATOM 494 C CG1 . ILE A 1 62 ? 24.883 -4.380 21.239 1.00 22.40 ? 62 ILE A CG1 1 +ATOM 495 C CG2 . ILE A 1 62 ? 25.247 -1.894 21.249 1.00 23.11 ? 62 ILE A CG2 1 +ATOM 496 C CD1 . ILE A 1 62 ? 26.336 -4.699 20.947 1.00 18.86 ? 62 ILE A CD1 1 +ATOM 497 N N . PRO A 1 63 ? 26.022 -1.065 24.420 1.00 22.99 ? 63 PRO A N 1 +ATOM 498 C CA . PRO A 1 63 ? 25.871 0.195 25.154 1.00 23.54 ? 63 PRO A CA 1 +ATOM 499 C C . PRO A 1 63 ? 25.189 1.196 24.227 1.00 25.22 ? 63 PRO A C 1 +ATOM 500 O O . PRO A 1 63 ? 25.623 1.393 23.093 1.00 24.19 ? 63 PRO A O 1 +ATOM 501 C CB . PRO A 1 63 ? 27.314 0.613 25.446 1.00 22.05 ? 63 PRO A CB 1 +ATOM 502 C CG . PRO A 1 63 ? 28.097 -0.663 25.332 1.00 24.58 ? 63 PRO A CG 1 +ATOM 503 C CD . PRO A 1 63 ? 27.443 -1.346 24.165 1.00 23.76 ? 63 PRO A CD 1 +ATOM 504 N N . ILE A 1 64 ? 24.122 1.823 24.694 1.00 26.50 ? 64 ILE A N 1 +ATOM 505 C CA . ILE A 1 64 ? 23.431 2.790 23.862 1.00 28.50 ? 64 ILE A CA 1 +ATOM 506 C C . ILE A 1 64 ? 22.961 3.950 24.716 1.00 29.49 ? 64 ILE A C 1 +ATOM 507 O O . ILE A 1 64 ? 22.405 3.751 25.792 1.00 30.64 ? 64 ILE A O 1 +ATOM 508 C CB . ILE A 1 64 ? 22.221 2.147 23.143 1.00 29.47 ? 64 ILE A CB 1 +ATOM 509 C CG1 . ILE A 1 64 ? 21.534 3.179 22.248 1.00 29.93 ? 64 ILE A CG1 1 +ATOM 510 C CG2 . ILE A 1 64 ? 21.239 1.604 24.166 1.00 31.68 ? 64 ILE A CG2 1 +ATOM 511 C CD1 . ILE A 1 64 ? 20.448 2.596 21.379 1.00 31.27 ? 64 ILE A CD1 1 +ATOM 512 N N . GLU A 1 65 ? 23.205 5.166 24.239 1.00 29.34 ? 65 GLU A N 1 +ATOM 513 C CA . GLU A 1 65 ? 22.791 6.349 24.970 1.00 32.54 ? 65 GLU A CA 1 +ATOM 514 C C . GLU A 1 65 ? 21.564 6.951 24.293 1.00 32.52 ? 65 GLU A C 1 +ATOM 515 O O . GLU A 1 65 ? 21.606 7.346 23.127 1.00 31.23 ? 65 GLU A O 1 +ATOM 516 C CB . GLU A 1 65 ? 23.935 7.362 25.026 1.00 33.93 ? 65 GLU A CB 1 +ATOM 517 C CG . GLU A 1 65 ? 23.604 8.608 25.809 1.00 39.87 ? 65 GLU A CG 1 +ATOM 518 C CD . GLU A 1 65 ? 24.840 9.398 26.182 1.00 43.95 ? 65 GLU A CD 1 +ATOM 519 O OE1 . GLU A 1 65 ? 25.631 9.734 25.272 1.00 43.37 ? 65 GLU A OE1 1 +ATOM 520 O OE2 . GLU A 1 65 ? 25.015 9.680 27.389 1.00 45.69 ? 65 GLU A OE2 1 +ATOM 521 N N . ILE A 1 66 ? 20.467 7.006 25.038 1.00 32.42 ? 66 ILE A N 1 +ATOM 522 C CA . ILE A 1 66 ? 19.221 7.531 24.517 1.00 32.33 ? 66 ILE A CA 1 +ATOM 523 C C . ILE A 1 66 ? 18.925 8.906 25.086 1.00 34.57 ? 66 ILE A C 1 +ATOM 524 O O . ILE A 1 66 ? 18.696 9.061 26.290 1.00 31.36 ? 66 ILE A O 1 +ATOM 525 C CB . ILE A 1 66 ? 18.045 6.599 24.856 1.00 31.56 ? 66 ILE A CB 1 +ATOM 526 C CG1 . ILE A 1 66 ? 18.375 5.175 24.413 1.00 30.69 ? 66 ILE A CG1 1 +ATOM 527 C CG2 . ILE A 1 66 ? 16.781 7.071 24.152 1.00 30.98 ? 66 ILE A CG2 1 +ATOM 528 C CD1 . ILE A 1 66 ? 17.443 4.138 24.970 1.00 33.15 ? 66 ILE A CD1 1 +ATOM 529 N N . CYS A 1 67 ? 18.936 9.900 24.202 1.00 36.39 ? 67 CYS A N 1 +ATOM 530 C CA . CYS A 1 67 ? 18.648 11.273 24.580 1.00 37.50 ? 67 CYS A CA 1 +ATOM 531 C C . CYS A 1 67 ? 19.371 11.638 25.869 1.00 36.32 ? 67 CYS A C 1 +ATOM 532 O O . CYS A 1 67 ? 18.794 12.258 26.761 1.00 35.14 ? 67 CYS A O 1 +ATOM 533 C CB . CYS A 1 67 ? 17.137 11.437 24.755 1.00 40.22 ? 67 CYS A CB 1 +ATOM 534 S SG . CYS A 1 67 ? 16.574 13.138 24.797 1.00 45.67 ? 67 CYS A SG 1 +ATOM 535 N N . GLY A 1 68 ? 20.632 11.229 25.967 1.00 37.23 ? 68 GLY A N 1 +ATOM 536 C CA . GLY A 1 68 ? 21.422 11.533 27.146 1.00 36.47 ? 68 GLY A CA 1 +ATOM 537 C C . GLY A 1 68 ? 21.443 10.471 28.231 1.00 37.13 ? 68 GLY A C 1 +ATOM 538 O O . GLY A 1 68 ? 22.361 10.452 29.053 1.00 38.36 ? 68 GLY A O 1 +ATOM 539 N N . HIS A 1 69 ? 20.443 9.593 28.257 1.00 34.97 ? 69 HIS A N 1 +ATOM 540 C CA . HIS A 1 69 ? 20.404 8.549 29.273 1.00 32.41 ? 69 HIS A CA 1 +ATOM 541 C C . HIS A 1 69 ? 21.034 7.259 28.763 1.00 32.11 ? 69 HIS A C 1 +ATOM 542 O O . HIS A 1 69 ? 20.787 6.830 27.633 1.00 30.90 ? 69 HIS A O 1 +ATOM 543 C CB . HIS A 1 69 ? 18.969 8.267 29.715 1.00 33.42 ? 69 HIS A CB 1 +ATOM 544 C CG . HIS A 1 69 ? 18.263 9.457 30.287 1.00 34.75 ? 69 HIS A CG 1 +ATOM 545 N ND1 . HIS A 1 69 ? 17.396 9.362 31.355 1.00 34.27 ? 69 HIS A ND1 1 +ATOM 546 C CD2 . HIS A 1 69 ? 18.257 10.757 29.913 1.00 33.55 ? 69 HIS A CD2 1 +ATOM 547 C CE1 . HIS A 1 69 ? 16.886 10.552 31.613 1.00 34.03 ? 69 HIS A CE1 1 +ATOM 548 N NE2 . HIS A 1 69 ? 17.392 11.416 30.752 1.00 34.42 ? 69 HIS A NE2 1 +ATOM 549 N N . LYS A 1 70 ? 21.841 6.636 29.613 1.00 31.05 ? 70 LYS A N 1 +ATOM 550 C CA . LYS A 1 70 ? 22.517 5.403 29.249 1.00 29.93 ? 70 LYS A CA 1 +ATOM 551 C C . LYS A 1 70 ? 21.677 4.162 29.496 1.00 28.68 ? 70 LYS A C 1 +ATOM 552 O O . LYS A 1 70 ? 20.882 4.091 30.439 1.00 27.06 ? 70 LYS A O 1 +ATOM 553 C CB . LYS A 1 70 ? 23.833 5.275 30.011 1.00 33.11 ? 70 LYS A CB 1 +ATOM 554 C CG . LYS A 1 70 ? 24.832 6.374 29.712 1.00 38.22 ? 70 LYS A CG 1 +ATOM 555 C CD . LYS A 1 70 ? 26.076 6.202 30.560 1.00 42.61 ? 70 LYS A CD 1 +ATOM 556 C CE . LYS A 1 70 ? 26.998 7.398 30.433 1.00 46.44 ? 70 LYS A CE 1 +ATOM 557 N NZ . LYS A 1 70 ? 28.167 7.274 31.345 1.00 50.12 ? 70 LYS A NZ 1 +ATOM 558 N N . ALA A 1 71 ? 21.871 3.182 28.627 1.00 26.33 ? 71 ALA A N 1 +ATOM 559 C CA . ALA A 1 71 ? 21.170 1.919 28.713 1.00 26.34 ? 71 ALA A CA 1 +ATOM 560 C C . ALA A 1 71 ? 22.079 0.918 28.034 1.00 26.26 ? 71 ALA A C 1 +ATOM 561 O O . ALA A 1 71 ? 23.043 1.298 27.368 1.00 27.96 ? 71 ALA A O 1 +ATOM 562 C CB . ALA A 1 71 ? 19.828 2.001 27.985 1.00 25.52 ? 71 ALA A CB 1 +ATOM 563 N N . ILE A 1 72 ? 21.780 -0.358 28.208 1.00 24.47 ? 72 ILE A N 1 +ATOM 564 C CA . ILE A 1 72 ? 22.577 -1.400 27.595 1.00 24.42 ? 72 ILE A CA 1 +ATOM 565 C C . ILE A 1 72 ? 21.699 -2.631 27.472 1.00 23.50 ? 72 ILE A C 1 +ATOM 566 O O . ILE A 1 72 ? 21.042 -3.034 28.431 1.00 23.81 ? 72 ILE A O 1 +ATOM 567 C CB . ILE A 1 72 ? 23.830 -1.728 28.450 1.00 25.48 ? 72 ILE A CB 1 +ATOM 568 C CG1 . ILE A 1 72 ? 24.721 -2.731 27.708 1.00 26.68 ? 72 ILE A CG1 1 +ATOM 569 C CG2 . ILE A 1 72 ? 23.406 -2.292 29.808 1.00 25.60 ? 72 ILE A CG2 1 +ATOM 570 C CD1 . ILE A 1 72 ? 26.030 -3.038 28.411 1.00 26.84 ? 72 ILE A CD1 1 +ATOM 571 N N . GLY A 1 73 ? 21.667 -3.219 26.284 1.00 20.80 ? 73 GLY A N 1 +ATOM 572 C CA . GLY A 1 73 ? 20.846 -4.395 26.111 1.00 19.03 ? 73 GLY A CA 1 +ATOM 573 C C . GLY A 1 73 ? 20.905 -4.971 24.720 1.00 17.52 ? 73 GLY A C 1 +ATOM 574 O O . GLY A 1 73 ? 21.783 -4.632 23.932 1.00 16.91 ? 73 GLY A O 1 +ATOM 575 N N . THR A 1 74 ? 19.961 -5.855 24.427 1.00 17.97 ? 74 THR A N 1 +ATOM 576 C CA . THR A 1 74 ? 19.890 -6.501 23.129 1.00 19.62 ? 74 THR A CA 1 +ATOM 577 C C . THR A 1 74 ? 19.406 -5.549 22.043 1.00 19.79 ? 74 THR A C 1 +ATOM 578 O O . THR A 1 74 ? 18.440 -4.802 22.237 1.00 20.48 ? 74 THR A O 1 +ATOM 579 C CB . THR A 1 74 ? 18.937 -7.702 23.167 1.00 20.05 ? 74 THR A CB 1 +ATOM 580 O OG1 . THR A 1 74 ? 19.317 -8.579 24.235 1.00 21.65 ? 74 THR A OG1 1 +ATOM 581 C CG2 . THR A 1 74 ? 18.987 -8.455 21.849 1.00 20.80 ? 74 THR A CG2 1 +ATOM 582 N N 1 VAL A 1 75 ? 20.086 -5.578 20.902 0.50 19.03 ? 75 VAL A N 1 +ATOM 583 N N 2 VAL A 1 75 ? 20.089 -5.573 20.902 0.50 19.18 ? 75 VAL A N 1 +ATOM 584 C CA 1 VAL A 1 75 ? 19.736 -4.732 19.770 0.50 19.08 ? 75 VAL A CA 1 +ATOM 585 C CA 2 VAL A 1 75 ? 19.724 -4.732 19.770 0.50 19.39 ? 75 VAL A CA 1 +ATOM 586 C C 1 VAL A 1 75 ? 19.698 -5.574 18.501 0.50 18.99 ? 75 VAL A C 1 +ATOM 587 C C 2 VAL A 1 75 ? 19.694 -5.577 18.503 0.50 19.21 ? 75 VAL A C 1 +ATOM 588 O O 1 VAL A 1 75 ? 20.629 -6.332 18.223 0.50 19.32 ? 75 VAL A O 1 +ATOM 589 O O 2 VAL A 1 75 ? 20.623 -6.338 18.229 0.50 19.58 ? 75 VAL A O 1 +ATOM 590 C CB 1 VAL A 1 75 ? 20.764 -3.590 19.589 0.50 19.75 ? 75 VAL A CB 1 +ATOM 591 C CB 2 VAL A 1 75 ? 20.725 -3.560 19.577 0.50 20.20 ? 75 VAL A CB 1 +ATOM 592 C CG1 1 VAL A 1 75 ? 20.457 -2.801 18.328 0.50 19.27 ? 75 VAL A CG1 1 +ATOM 593 C CG1 2 VAL A 1 75 ? 20.781 -2.718 20.841 0.50 20.64 ? 75 VAL A CG1 1 +ATOM 594 C CG2 1 VAL A 1 75 ? 20.744 -2.677 20.806 0.50 20.17 ? 75 VAL A CG2 1 +ATOM 595 C CG2 2 VAL A 1 75 ? 22.112 -4.095 19.224 0.50 20.46 ? 75 VAL A CG2 1 +ATOM 596 N N . LEU A 1 76 ? 18.616 -5.447 17.738 1.00 18.85 ? 76 LEU A N 1 +ATOM 597 C CA . LEU A 1 76 ? 18.468 -6.190 16.499 1.00 18.10 ? 76 LEU A CA 1 +ATOM 598 C C . LEU A 1 76 ? 18.811 -5.276 15.332 1.00 18.67 ? 76 LEU A C 1 +ATOM 599 O O . LEU A 1 76 ? 18.346 -4.141 15.278 1.00 18.65 ? 76 LEU A O 1 +ATOM 600 C CB . LEU A 1 76 ? 17.034 -6.694 16.352 1.00 16.28 ? 76 LEU A CB 1 +ATOM 601 C CG . LEU A 1 76 ? 16.469 -7.495 17.527 1.00 18.29 ? 76 LEU A CG 1 +ATOM 602 C CD1 . LEU A 1 76 ? 15.060 -7.960 17.185 1.00 17.21 ? 76 LEU A CD1 1 +ATOM 603 C CD2 . LEU A 1 76 ? 17.375 -8.682 17.833 1.00 16.80 ? 76 LEU A CD2 1 +ATOM 604 N N . VAL A 1 77 ? 19.624 -5.778 14.403 1.00 20.62 ? 77 VAL A N 1 +ATOM 605 C CA . VAL A 1 77 ? 20.044 -5.023 13.220 1.00 20.24 ? 77 VAL A CA 1 +ATOM 606 C C . VAL A 1 77 ? 19.454 -5.659 11.962 1.00 20.60 ? 77 VAL A C 1 +ATOM 607 O O . VAL A 1 77 ? 19.494 -6.879 11.799 1.00 21.17 ? 77 VAL A O 1 +ATOM 608 C CB . VAL A 1 77 ? 21.585 -5.001 13.103 1.00 21.77 ? 77 VAL A CB 1 +ATOM 609 C CG1 . VAL A 1 77 ? 22.018 -4.123 11.937 1.00 16.15 ? 77 VAL A CG1 1 +ATOM 610 C CG2 . VAL A 1 77 ? 22.188 -4.496 14.411 1.00 22.38 ? 77 VAL A CG2 1 +ATOM 611 N N . GLY A 1 78 ? 18.902 -4.833 11.077 1.00 18.65 ? 78 GLY A N 1 +ATOM 612 C CA . GLY A 1 78 ? 18.303 -5.360 9.865 1.00 19.74 ? 78 GLY A CA 1 +ATOM 613 C C . GLY A 1 78 ? 17.741 -4.301 8.935 1.00 21.13 ? 78 GLY A C 1 +ATOM 614 O O . GLY A 1 78 ? 17.937 -3.105 9.153 1.00 21.80 ? 78 GLY A O 1 +ATOM 615 N N . PRO A 1 79 ? 17.041 -4.713 7.871 1.00 22.53 ? 79 PRO A N 1 +ATOM 616 C CA . PRO A 1 79 ? 16.459 -3.770 6.914 1.00 25.54 ? 79 PRO A CA 1 +ATOM 617 C C . PRO A 1 79 ? 15.156 -3.134 7.396 1.00 28.76 ? 79 PRO A C 1 +ATOM 618 O O . PRO A 1 79 ? 14.076 -3.443 6.890 1.00 33.21 ? 79 PRO A O 1 +ATOM 619 C CB . PRO A 1 79 ? 16.262 -4.630 5.672 1.00 23.23 ? 79 PRO A CB 1 +ATOM 620 C CG . PRO A 1 79 ? 15.898 -5.950 6.263 1.00 24.02 ? 79 PRO A CG 1 +ATOM 621 C CD . PRO A 1 79 ? 16.921 -6.094 7.376 1.00 24.24 ? 79 PRO A CD 1 +ATOM 622 N N . THR A 1 80 ? 15.257 -2.247 8.377 1.00 28.26 ? 80 THR A N 1 +ATOM 623 C CA . THR A 1 80 ? 14.082 -1.566 8.895 1.00 27.90 ? 80 THR A CA 1 +ATOM 624 C C . THR A 1 80 ? 14.052 -0.157 8.308 1.00 27.06 ? 80 THR A C 1 +ATOM 625 O O . THR A 1 80 ? 15.093 0.458 8.102 1.00 26.69 ? 80 THR A O 1 +ATOM 626 C CB . THR A 1 80 ? 14.120 -1.484 10.436 1.00 29.27 ? 80 THR A CB 1 +ATOM 627 O OG1 . THR A 1 80 ? 12.993 -0.731 10.907 1.00 30.27 ? 80 THR A OG1 1 +ATOM 628 C CG2 . THR A 1 80 ? 15.414 -0.815 10.901 1.00 30.02 ? 80 THR A CG2 1 +ATOM 629 N N . PRO A 1 81 ? 12.857 0.367 8.011 1.00 27.27 ? 81 PRO A N 1 +ATOM 630 C CA . PRO A 1 81 ? 12.800 1.719 7.449 1.00 27.23 ? 81 PRO A CA 1 +ATOM 631 C C . PRO A 1 81 ? 13.174 2.819 8.442 1.00 28.05 ? 81 PRO A C 1 +ATOM 632 O O . PRO A 1 81 ? 13.420 3.961 8.049 1.00 31.31 ? 81 PRO A O 1 +ATOM 633 C CB . PRO A 1 81 ? 11.357 1.828 6.951 1.00 25.85 ? 81 PRO A CB 1 +ATOM 634 C CG . PRO A 1 81 ? 10.603 0.930 7.871 1.00 27.41 ? 81 PRO A CG 1 +ATOM 635 C CD . PRO A 1 81 ? 11.525 -0.266 8.015 1.00 28.68 ? 81 PRO A CD 1 +ATOM 636 N N . THR A 1 82 ? 13.242 2.476 9.723 1.00 26.04 ? 82 THR A N 1 +ATOM 637 C CA . THR A 1 82 ? 13.586 3.462 10.749 1.00 24.69 ? 82 THR A CA 1 +ATOM 638 C C . THR A 1 82 ? 14.129 2.784 12.004 1.00 23.46 ? 82 THR A C 1 +ATOM 639 O O . THR A 1 82 ? 13.827 1.616 12.269 1.00 24.89 ? 82 THR A O 1 +ATOM 640 C CB . THR A 1 82 ? 12.346 4.306 11.142 1.00 26.50 ? 82 THR A CB 1 +ATOM 641 O OG1 . THR A 1 82 ? 12.722 5.306 12.095 1.00 29.92 ? 82 THR A OG1 1 +ATOM 642 C CG2 . THR A 1 82 ? 11.281 3.429 11.769 1.00 26.49 ? 82 THR A CG2 1 +ATOM 643 N N . ASN A 1 83 ? 14.939 3.511 12.768 1.00 19.81 ? 83 ASN A N 1 +ATOM 644 C CA . ASN A 1 83 ? 15.493 2.965 13.996 1.00 21.08 ? 83 ASN A CA 1 +ATOM 645 C C . ASN A 1 83 ? 14.405 2.997 15.054 1.00 19.24 ? 83 ASN A C 1 +ATOM 646 O O . ASN A 1 83 ? 13.749 4.017 15.247 1.00 19.31 ? 83 ASN A O 1 +ATOM 647 C CB . ASN A 1 83 ? 16.684 3.792 14.453 1.00 23.57 ? 83 ASN A CB 1 +ATOM 648 C CG . ASN A 1 83 ? 17.771 3.839 13.419 1.00 26.80 ? 83 ASN A CG 1 +ATOM 649 O OD1 . ASN A 1 83 ? 18.369 2.817 13.085 1.00 28.12 ? 83 ASN A OD1 1 +ATOM 650 N ND2 . ASN A 1 83 ? 18.031 5.026 12.892 1.00 28.18 ? 83 ASN A ND2 1 +ATOM 651 N N . VAL A 1 84 ? 14.219 1.880 15.741 1.00 17.60 ? 84 VAL A N 1 +ATOM 652 C CA . VAL A 1 84 ? 13.180 1.781 16.750 1.00 16.15 ? 84 VAL A CA 1 +ATOM 653 C C . VAL A 1 84 ? 13.697 1.330 18.103 1.00 17.10 ? 84 VAL A C 1 +ATOM 654 O O . VAL A 1 84 ? 14.364 0.294 18.218 1.00 15.79 ? 84 VAL A O 1 +ATOM 655 C CB . VAL A 1 84 ? 12.076 0.795 16.293 1.00 18.81 ? 84 VAL A CB 1 +ATOM 656 C CG1 . VAL A 1 84 ? 11.077 0.549 17.410 1.00 18.31 ? 84 VAL A CG1 1 +ATOM 657 C CG2 . VAL A 1 84 ? 11.371 1.350 15.066 1.00 21.77 ? 84 VAL A CG2 1 +ATOM 658 N N . ILE A 1 85 ? 13.376 2.121 19.125 1.00 15.01 ? 85 ILE A N 1 +ATOM 659 C CA . ILE A 1 85 ? 13.751 1.814 20.492 1.00 14.81 ? 85 ILE A CA 1 +ATOM 660 C C . ILE A 1 85 ? 12.518 1.175 21.141 1.00 16.86 ? 85 ILE A C 1 +ATOM 661 O O . ILE A 1 85 ? 11.477 1.828 21.317 1.00 14.51 ? 85 ILE A O 1 +ATOM 662 C CB . ILE A 1 85 ? 14.150 3.093 21.263 1.00 14.80 ? 85 ILE A CB 1 +ATOM 663 C CG1 . ILE A 1 85 ? 15.292 3.802 20.528 1.00 15.05 ? 85 ILE A CG1 1 +ATOM 664 C CG2 . ILE A 1 85 ? 14.596 2.742 22.666 1.00 13.62 ? 85 ILE A CG2 1 +ATOM 665 C CD1 . ILE A 1 85 ? 16.576 2.970 20.434 1.00 15.08 ? 85 ILE A CD1 1 +ATOM 666 N N . GLY A 1 86 ? 12.637 -0.110 21.469 1.00 15.71 ? 86 GLY A N 1 +ATOM 667 C CA . GLY A 1 86 ? 11.534 -0.834 22.078 1.00 15.09 ? 86 GLY A CA 1 +ATOM 668 C C . GLY A 1 86 ? 11.546 -0.801 23.595 1.00 14.21 ? 86 GLY A C 1 +ATOM 669 O O . GLY A 1 86 ? 12.412 -0.173 24.203 1.00 13.73 ? 86 GLY A O 1 +ATOM 670 N N . ARG A 1 87 ? 10.586 -1.487 24.203 1.00 14.04 ? 87 ARG A N 1 +ATOM 671 C CA . ARG A 1 87 ? 10.469 -1.534 25.655 1.00 15.75 ? 87 ARG A CA 1 +ATOM 672 C C . ARG A 1 87 ? 11.687 -2.081 26.413 1.00 17.04 ? 87 ARG A C 1 +ATOM 673 O O . ARG A 1 87 ? 11.939 -1.665 27.544 1.00 18.16 ? 87 ARG A O 1 +ATOM 674 C CB . ARG A 1 87 ? 9.219 -2.324 26.055 1.00 12.71 ? 87 ARG A CB 1 +ATOM 675 C CG . ARG A 1 87 ? 7.916 -1.607 25.702 1.00 15.57 ? 87 ARG A CG 1 +ATOM 676 C CD . ARG A 1 87 ? 6.672 -2.395 26.114 1.00 14.87 ? 87 ARG A CD 1 +ATOM 677 N NE . ARG A 1 87 ? 6.679 -3.736 25.543 1.00 18.27 ? 87 ARG A NE 1 +ATOM 678 C CZ . ARG A 1 87 ? 7.013 -4.830 26.222 1.00 23.05 ? 87 ARG A CZ 1 +ATOM 679 N NH1 . ARG A 1 87 ? 7.356 -4.741 27.505 1.00 23.09 ? 87 ARG A NH1 1 +ATOM 680 N NH2 . ARG A 1 87 ? 7.032 -6.008 25.612 1.00 20.44 ? 87 ARG A NH2 1 +ATOM 681 N N . ASN A 1 88 ? 12.447 -2.989 25.807 1.00 15.24 ? 88 ASN A N 1 +ATOM 682 C CA . ASN A 1 88 ? 13.612 -3.547 26.493 1.00 17.46 ? 88 ASN A CA 1 +ATOM 683 C C . ASN A 1 88 ? 14.593 -2.454 26.909 1.00 17.71 ? 88 ASN A C 1 +ATOM 684 O O . ASN A 1 88 ? 15.310 -2.602 27.898 1.00 18.07 ? 88 ASN A O 1 +ATOM 685 C CB . ASN A 1 88 ? 14.333 -4.585 25.610 1.00 15.42 ? 88 ASN A CB 1 +ATOM 686 C CG . ASN A 1 88 ? 15.048 -3.955 24.422 1.00 15.96 ? 88 ASN A CG 1 +ATOM 687 O OD1 . ASN A 1 88 ? 14.457 -3.178 23.668 1.00 15.99 ? 88 ASN A OD1 1 +ATOM 688 N ND2 . ASN A 1 88 ? 16.321 -4.301 24.243 1.00 13.79 ? 88 ASN A ND2 1 +ATOM 689 N N . LEU A 1 89 ? 14.625 -1.359 26.156 1.00 17.84 ? 89 LEU A N 1 +ATOM 690 C CA . LEU A 1 89 ? 15.521 -0.250 26.478 1.00 18.33 ? 89 LEU A CA 1 +ATOM 691 C C . LEU A 1 89 ? 14.786 0.899 27.160 1.00 17.96 ? 89 LEU A C 1 +ATOM 692 O O . LEU A 1 89 ? 15.360 1.599 27.990 1.00 18.39 ? 89 LEU A O 1 +ATOM 693 C CB . LEU A 1 89 ? 16.231 0.262 25.215 1.00 17.40 ? 89 LEU A CB 1 +ATOM 694 C CG . LEU A 1 89 ? 17.239 -0.704 24.580 1.00 17.55 ? 89 LEU A CG 1 +ATOM 695 C CD1 . LEU A 1 89 ? 18.009 -0.007 23.444 1.00 14.12 ? 89 LEU A CD1 1 +ATOM 696 C CD2 . LEU A 1 89 ? 18.206 -1.181 25.664 1.00 15.78 ? 89 LEU A CD2 1 +ATOM 697 N N . LEU A 1 90 ? 13.513 1.076 26.815 1.00 18.67 ? 90 LEU A N 1 +ATOM 698 C CA . LEU A 1 90 ? 12.694 2.142 27.386 1.00 19.27 ? 90 LEU A CA 1 +ATOM 699 C C . LEU A 1 90 ? 12.539 2.003 28.888 1.00 18.73 ? 90 LEU A C 1 +ATOM 700 O O . LEU A 1 90 ? 12.452 3.005 29.601 1.00 20.70 ? 90 LEU A O 1 +ATOM 701 C CB . LEU A 1 90 ? 11.308 2.165 26.732 1.00 18.85 ? 90 LEU A CB 1 +ATOM 702 C CG . LEU A 1 90 ? 11.301 2.546 25.247 1.00 19.14 ? 90 LEU A CG 1 +ATOM 703 C CD1 . LEU A 1 90 ? 9.881 2.456 24.685 1.00 12.43 ? 90 LEU A CD1 1 +ATOM 704 C CD2 . LEU A 1 90 ? 11.876 3.950 25.086 1.00 17.76 ? 90 LEU A CD2 1 +ATOM 705 N N . THR A 1 91 ? 12.510 0.768 29.375 1.00 19.00 ? 91 THR A N 1 +ATOM 706 C CA . THR A 1 91 ? 12.367 0.545 30.810 1.00 19.29 ? 91 THR A CA 1 +ATOM 707 C C . THR A 1 91 ? 13.643 0.926 31.543 1.00 20.48 ? 91 THR A C 1 +ATOM 708 O O . THR A 1 91 ? 13.613 1.251 32.721 1.00 20.07 ? 91 THR A O 1 +ATOM 709 C CB . THR A 1 91 ? 12.024 -0.931 31.140 1.00 18.77 ? 91 THR A CB 1 +ATOM 710 O OG1 . THR A 1 91 ? 13.057 -1.796 30.647 1.00 18.57 ? 91 THR A OG1 1 +ATOM 711 C CG2 . THR A 1 91 ? 10.688 -1.319 30.514 1.00 16.52 ? 91 THR A CG2 1 +ATOM 712 N N . GLN A 1 92 ? 14.765 0.900 30.836 1.00 24.29 ? 92 GLN A N 1 +ATOM 713 C CA . GLN A 1 92 ? 16.045 1.234 31.445 1.00 25.30 ? 92 GLN A CA 1 +ATOM 714 C C . GLN A 1 92 ? 16.221 2.724 31.742 1.00 26.23 ? 92 GLN A C 1 +ATOM 715 O O . GLN A 1 92 ? 16.902 3.096 32.700 1.00 26.17 ? 92 GLN A O 1 +ATOM 716 C CB . GLN A 1 92 ? 17.187 0.717 30.567 1.00 25.35 ? 92 GLN A CB 1 +ATOM 717 C CG . GLN A 1 92 ? 17.383 -0.796 30.658 1.00 25.53 ? 92 GLN A CG 1 +ATOM 718 C CD . GLN A 1 92 ? 18.591 -1.277 29.867 1.00 28.57 ? 92 GLN A CD 1 +ATOM 719 O OE1 . GLN A 1 92 ? 19.618 -0.602 29.811 1.00 29.61 ? 92 GLN A OE1 1 +ATOM 720 N NE2 . GLN A 1 92 ? 18.478 -2.454 29.265 1.00 28.95 ? 92 GLN A NE2 1 +ATOM 721 N N . ILE A 1 93 ? 15.605 3.583 30.938 1.00 25.88 ? 93 ILE A N 1 +ATOM 722 C CA . ILE A 1 93 ? 15.724 5.017 31.176 1.00 25.55 ? 93 ILE A CA 1 +ATOM 723 C C . ILE A 1 93 ? 14.512 5.530 31.954 1.00 24.70 ? 93 ILE A C 1 +ATOM 724 O O . ILE A 1 93 ? 14.290 6.732 32.070 1.00 24.80 ? 93 ILE A O 1 +ATOM 725 C CB . ILE A 1 93 ? 15.867 5.788 29.851 1.00 26.15 ? 93 ILE A CB 1 +ATOM 726 C CG1 . ILE A 1 93 ? 14.633 5.556 28.974 1.00 26.46 ? 93 ILE A CG1 1 +ATOM 727 C CG2 . ILE A 1 93 ? 17.127 5.330 29.124 1.00 23.82 ? 93 ILE A CG2 1 +ATOM 728 C CD1 . ILE A 1 93 ? 14.674 6.295 27.659 1.00 22.35 ? 93 ILE A CD1 1 +ATOM 729 N N . GLY A 1 94 ? 13.735 4.594 32.488 1.00 24.51 ? 94 GLY A N 1 +ATOM 730 C CA . GLY A 1 94 ? 12.559 4.936 33.267 1.00 23.10 ? 94 GLY A CA 1 +ATOM 731 C C . GLY A 1 94 ? 11.446 5.614 32.494 1.00 22.49 ? 94 GLY A C 1 +ATOM 732 O O . GLY A 1 94 ? 10.723 6.440 33.048 1.00 22.91 ? 94 GLY A O 1 +ATOM 733 N N . CYS A 1 95 ? 11.290 5.262 31.224 1.00 21.92 ? 95 CYS A N 1 +ATOM 734 C CA . CYS A 1 95 ? 10.258 5.865 30.391 1.00 22.75 ? 95 CYS A CA 1 +ATOM 735 C C . CYS A 1 95 ? 8.849 5.375 30.735 1.00 22.41 ? 95 CYS A C 1 +ATOM 736 O O . CYS A 1 95 ? 8.626 4.179 30.926 1.00 20.99 ? 95 CYS A O 1 +ATOM 737 C CB . CYS A 1 95 ? 10.558 5.577 28.920 1.00 25.60 ? 95 CYS A CB 1 +ATOM 738 S SG . CYS A 1 95 ? 9.423 6.376 27.772 1.00 32.93 ? 95 CYS A SG 1 +ATOM 739 N N . THR A 1 96 ? 7.901 6.304 30.820 1.00 21.18 ? 96 THR A N 1 +ATOM 740 C CA . THR A 1 96 ? 6.512 5.949 31.116 1.00 22.96 ? 96 THR A CA 1 +ATOM 741 C C . THR A 1 96 ? 5.542 6.621 30.153 1.00 22.96 ? 96 THR A C 1 +ATOM 742 O O . THR A 1 96 ? 5.863 7.634 29.528 1.00 24.51 ? 96 THR A O 1 +ATOM 743 C CB . THR A 1 96 ? 6.083 6.361 32.547 1.00 20.72 ? 96 THR A CB 1 +ATOM 744 O OG1 . THR A 1 96 ? 6.247 7.775 32.703 1.00 25.54 ? 96 THR A OG1 1 +ATOM 745 C CG2 . THR A 1 96 ? 6.901 5.635 33.589 1.00 18.79 ? 96 THR A CG2 1 +ATOM 746 N N . LEU A 1 97 ? 4.350 6.046 30.047 1.00 21.64 ? 97 LEU A N 1 +ATOM 747 C CA . LEU A 1 97 ? 3.301 6.577 29.190 1.00 21.06 ? 97 LEU A CA 1 +ATOM 748 C C . LEU A 1 97 ? 2.321 7.255 30.155 1.00 20.82 ? 97 LEU A C 1 +ATOM 749 O O . LEU A 1 97 ? 1.876 6.640 31.124 1.00 21.91 ? 97 LEU A O 1 +ATOM 750 C CB . LEU A 1 97 ? 2.640 5.421 28.433 1.00 23.75 ? 97 LEU A CB 1 +ATOM 751 C CG . LEU A 1 97 ? 2.049 5.699 27.050 1.00 27.11 ? 97 LEU A CG 1 +ATOM 752 C CD1 . LEU A 1 97 ? 3.084 6.372 26.157 1.00 24.36 ? 97 LEU A CD1 1 +ATOM 753 C CD2 . LEU A 1 97 ? 1.587 4.383 26.432 1.00 28.31 ? 97 LEU A CD2 1 +ATOM 754 N N . ASN A 1 98 ? 1.988 8.519 29.908 1.00 19.87 ? 98 ASN A N 1 +ATOM 755 C CA . ASN A 1 98 ? 1.104 9.235 30.820 1.00 19.96 ? 98 ASN A CA 1 +ATOM 756 C C . ASN A 1 98 ? -0.079 9.974 30.208 1.00 21.11 ? 98 ASN A C 1 +ATOM 757 O O . ASN A 1 98 ? 0.072 10.683 29.210 1.00 18.80 ? 98 ASN A O 1 +ATOM 758 C CB . ASN A 1 98 ? 1.918 10.246 31.643 1.00 22.26 ? 98 ASN A CB 1 +ATOM 759 C CG . ASN A 1 98 ? 3.080 9.603 32.377 1.00 24.19 ? 98 ASN A CG 1 +ATOM 760 O OD1 . ASN A 1 98 ? 4.035 9.125 31.761 1.00 27.33 ? 98 ASN A OD1 1 +ATOM 761 N ND2 . ASN A 1 98 ? 3.003 9.583 33.701 1.00 22.33 ? 98 ASN A ND2 1 +ATOM 762 N N . PHE A 1 99 ? -1.253 9.805 30.821 1.00 20.76 ? 99 PHE A N 1 +ATOM 763 C CA . PHE A 1 99 ? -2.470 10.501 30.398 1.00 24.87 ? 99 PHE A CA 1 +ATOM 764 C C . PHE A 1 99 ? -3.553 10.462 31.487 1.00 27.79 ? 99 PHE A C 1 +ATOM 765 O O . PHE A 1 99 ? -4.726 10.764 31.186 1.00 30.17 ? 99 PHE A O 1 +ATOM 766 C CB . PHE A 1 99 ? -3.029 9.919 29.092 1.00 23.66 ? 99 PHE A CB 1 +ATOM 767 C CG . PHE A 1 99 ? -3.515 8.502 29.206 1.00 27.26 ? 99 PHE A CG 1 +ATOM 768 C CD1 . PHE A 1 99 ? -2.620 7.438 29.176 1.00 29.65 ? 99 PHE A CD1 1 +ATOM 769 C CD2 . PHE A 1 99 ? -4.874 8.229 29.321 1.00 30.23 ? 99 PHE A CD2 1 +ATOM 770 C CE1 . PHE A 1 99 ? -3.072 6.121 29.256 1.00 29.96 ? 99 PHE A CE1 1 +ATOM 771 C CE2 . PHE A 1 99 ? -5.340 6.915 29.403 1.00 30.77 ? 99 PHE A CE2 1 +ATOM 772 C CZ . PHE A 1 99 ? -4.434 5.859 29.369 1.00 31.16 ? 99 PHE A CZ 1 +ATOM 773 O OXT . PHE A 1 99 ? -3.215 10.144 32.644 1.00 28.36 ? 99 PHE A OXT 1 +ATOM 774 N N . PRO B 1 1 ? -3.628 7.940 34.059 1.00 28.97 ? 1 PRO B N 1 +ATOM 775 C CA . PRO B 1 1 ? -2.801 6.808 34.530 1.00 29.88 ? 1 PRO B CA 1 +ATOM 776 C C . PRO B 1 1 ? -1.355 6.977 34.088 1.00 29.35 ? 1 PRO B C 1 +ATOM 777 O O . PRO B 1 1 ? -1.073 7.641 33.092 1.00 31.55 ? 1 PRO B O 1 +ATOM 778 C CB . PRO B 1 1 ? -3.356 5.529 33.903 1.00 28.93 ? 1 PRO B CB 1 +ATOM 779 C CG . PRO B 1 1 ? -4.655 6.003 33.233 1.00 28.33 ? 1 PRO B CG 1 +ATOM 780 C CD . PRO B 1 1 ? -4.470 7.497 32.936 1.00 30.04 ? 1 PRO B CD 1 +ATOM 781 N N . GLN B 1 2 ? -0.442 6.389 34.847 1.00 29.29 ? 2 GLN B N 1 +ATOM 782 C CA . GLN B 1 2 ? 0.970 6.406 34.498 1.00 29.42 ? 2 GLN B CA 1 +ATOM 783 C C . GLN B 1 2 ? 1.245 4.942 34.190 1.00 27.72 ? 2 GLN B C 1 +ATOM 784 O O . GLN B 1 2 ? 0.905 4.063 34.976 1.00 25.69 ? 2 GLN B O 1 +ATOM 785 C CB . GLN B 1 2 ? 1.841 6.879 35.661 1.00 30.84 ? 2 GLN B CB 1 +ATOM 786 C CG . GLN B 1 2 ? 3.308 6.505 35.482 1.00 32.74 ? 2 GLN B CG 1 +ATOM 787 C CD . GLN B 1 2 ? 4.258 7.412 36.239 1.00 35.45 ? 2 GLN B CD 1 +ATOM 788 O OE1 . GLN B 1 2 ? 4.533 8.540 35.813 1.00 34.16 ? 2 GLN B OE1 1 +ATOM 789 N NE2 . GLN B 1 2 ? 4.767 6.927 37.370 1.00 35.08 ? 2 GLN B NE2 1 +ATOM 790 N N . ILE B 1 3 ? 1.850 4.671 33.045 1.00 27.40 ? 3 ILE B N 1 +ATOM 791 C CA . ILE B 1 3 ? 2.085 3.291 32.668 1.00 25.73 ? 3 ILE B CA 1 +ATOM 792 C C . ILE B 1 3 ? 3.540 2.947 32.441 1.00 25.78 ? 3 ILE B C 1 +ATOM 793 O O . ILE B 1 3 ? 4.245 3.624 31.683 1.00 27.11 ? 3 ILE B O 1 +ATOM 794 C CB . ILE B 1 3 ? 1.263 2.954 31.408 1.00 26.15 ? 3 ILE B CB 1 +ATOM 795 C CG1 . ILE B 1 3 ? -0.214 3.274 31.677 1.00 26.54 ? 3 ILE B CG1 1 +ATOM 796 C CG2 . ILE B 1 3 ? 1.445 1.488 31.036 1.00 25.87 ? 3 ILE B CG2 1 +ATOM 797 C CD1 . ILE B 1 3 ? -1.139 3.109 30.492 1.00 26.16 ? 3 ILE B CD1 1 +ATOM 798 N N . THR B 1 4 ? 3.983 1.893 33.123 1.00 23.43 ? 4 THR B N 1 +ATOM 799 C CA . THR B 1 4 ? 5.355 1.408 33.010 1.00 22.23 ? 4 THR B CA 1 +ATOM 800 C C . THR B 1 4 ? 5.426 0.498 31.792 1.00 21.39 ? 4 THR B C 1 +ATOM 801 O O . THR B 1 4 ? 4.397 0.050 31.285 1.00 20.67 ? 4 THR B O 1 +ATOM 802 C CB . THR B 1 4 ? 5.797 0.629 34.275 1.00 21.61 ? 4 THR B CB 1 +ATOM 803 O OG1 . THR B 1 4 ? 4.860 -0.419 34.550 1.00 24.64 ? 4 THR B OG1 1 +ATOM 804 C CG2 . THR B 1 4 ? 5.875 1.563 35.469 1.00 20.44 ? 4 THR B CG2 1 +ATOM 805 N N . LEU B 1 5 ? 6.637 0.208 31.337 1.00 21.00 ? 5 LEU B N 1 +ATOM 806 C CA . LEU B 1 5 ? 6.801 -0.590 30.136 1.00 21.24 ? 5 LEU B CA 1 +ATOM 807 C C . LEU B 1 5 ? 7.457 -1.962 30.273 1.00 22.42 ? 5 LEU B C 1 +ATOM 808 O O . LEU B 1 5 ? 7.912 -2.529 29.275 1.00 22.91 ? 5 LEU B O 1 +ATOM 809 C CB . LEU B 1 5 ? 7.548 0.260 29.100 1.00 20.05 ? 5 LEU B CB 1 +ATOM 810 C CG . LEU B 1 5 ? 6.822 1.579 28.789 1.00 19.56 ? 5 LEU B CG 1 +ATOM 811 C CD1 . LEU B 1 5 ? 7.617 2.425 27.820 1.00 18.80 ? 5 LEU B CD1 1 +ATOM 812 C CD2 . LEU B 1 5 ? 5.443 1.265 28.211 1.00 17.88 ? 5 LEU B CD2 1 +ATOM 813 N N . TRP B 1 6 ? 7.495 -2.508 31.487 1.00 23.89 ? 6 TRP B N 1 +ATOM 814 C CA . TRP B 1 6 ? 8.099 -3.828 31.691 1.00 25.75 ? 6 TRP B CA 1 +ATOM 815 C C . TRP B 1 6 ? 7.190 -4.864 31.063 1.00 26.01 ? 6 TRP B C 1 +ATOM 816 O O . TRP B 1 6 ? 7.597 -5.992 30.802 1.00 26.52 ? 6 TRP B O 1 +ATOM 817 C CB . TRP B 1 6 ? 8.284 -4.129 33.179 1.00 27.52 ? 6 TRP B CB 1 +ATOM 818 C CG . TRP B 1 6 ? 9.012 -3.048 33.886 1.00 29.44 ? 6 TRP B CG 1 +ATOM 819 C CD1 . TRP B 1 6 ? 8.465 -1.955 34.494 1.00 30.99 ? 6 TRP B CD1 1 +ATOM 820 C CD2 . TRP B 1 6 ? 10.432 -2.898 33.990 1.00 29.27 ? 6 TRP B CD2 1 +ATOM 821 N NE1 . TRP B 1 6 ? 9.457 -1.131 34.966 1.00 31.26 ? 6 TRP B NE1 1 +ATOM 822 C CE2 . TRP B 1 6 ? 10.673 -1.685 34.670 1.00 30.50 ? 6 TRP B CE2 1 +ATOM 823 C CE3 . TRP B 1 6 ? 11.521 -3.668 33.570 1.00 29.63 ? 6 TRP B CE3 1 +ATOM 824 C CZ2 . TRP B 1 6 ? 11.964 -1.224 34.945 1.00 32.61 ? 6 TRP B CZ2 1 +ATOM 825 C CZ3 . TRP B 1 6 ? 12.806 -3.209 33.842 1.00 32.40 ? 6 TRP B CZ3 1 +ATOM 826 C CH2 . TRP B 1 6 ? 13.015 -1.996 34.523 1.00 33.52 ? 6 TRP B CH2 1 +ATOM 827 N N . LYS B 1 7 ? 5.944 -4.471 30.834 1.00 23.62 ? 7 LYS B N 1 +ATOM 828 C CA . LYS B 1 7 ? 4.984 -5.352 30.199 1.00 22.99 ? 7 LYS B CA 1 +ATOM 829 C C . LYS B 1 7 ? 4.378 -4.548 29.062 1.00 21.74 ? 7 LYS B C 1 +ATOM 830 O O . LYS B 1 7 ? 4.449 -3.319 29.077 1.00 20.67 ? 7 LYS B O 1 +ATOM 831 C CB . LYS B 1 7 ? 3.904 -5.771 31.194 1.00 22.78 ? 7 LYS B CB 1 +ATOM 832 N N . ARG B 1 8 ? 3.812 -5.239 28.073 1.00 19.93 ? 8 ARG B N 1 +ATOM 833 C CA . ARG B 1 8 ? 3.170 -4.580 26.946 1.00 20.56 ? 8 ARG B CA 1 +ATOM 834 C C . ARG B 1 8 ? 2.130 -3.619 27.512 1.00 19.87 ? 8 ARG B C 1 +ATOM 835 O O . ARG B 1 8 ? 1.373 -3.978 28.412 1.00 21.68 ? 8 ARG B O 1 +ATOM 836 C CB . ARG B 1 8 ? 2.475 -5.606 26.041 1.00 23.09 ? 8 ARG B CB 1 +ATOM 837 C CG . ARG B 1 8 ? 3.419 -6.477 25.237 1.00 27.37 ? 8 ARG B CG 1 +ATOM 838 C CD . ARG B 1 8 ? 2.746 -6.983 23.975 1.00 32.57 ? 8 ARG B CD 1 +ATOM 839 N NE . ARG B 1 8 ? 3.677 -7.698 23.106 1.00 40.04 ? 8 ARG B NE 1 +ATOM 840 C CZ . ARG B 1 8 ? 3.496 -7.883 21.799 1.00 44.93 ? 8 ARG B CZ 1 +ATOM 841 N NH1 . ARG B 1 8 ? 2.415 -7.400 21.195 1.00 46.95 ? 8 ARG B NH1 1 +ATOM 842 N NH2 . ARG B 1 8 ? 4.396 -8.558 21.094 1.00 44.55 ? 8 ARG B NH2 1 +ATOM 843 N N . PRO B 1 9 ? 2.092 -2.379 27.009 1.00 18.64 ? 9 PRO B N 1 +ATOM 844 C CA . PRO B 1 9 ? 1.119 -1.400 27.509 1.00 17.66 ? 9 PRO B CA 1 +ATOM 845 C C . PRO B 1 9 ? -0.276 -1.607 26.920 1.00 17.26 ? 9 PRO B C 1 +ATOM 846 O O . PRO B 1 9 ? -0.690 -0.893 26.014 1.00 18.85 ? 9 PRO B O 1 +ATOM 847 C CB . PRO B 1 9 ? 1.742 -0.070 27.102 1.00 16.41 ? 9 PRO B CB 1 +ATOM 848 C CG . PRO B 1 9 ? 2.398 -0.420 25.790 1.00 17.67 ? 9 PRO B CG 1 +ATOM 849 C CD . PRO B 1 9 ? 3.063 -1.748 26.099 1.00 18.20 ? 9 PRO B CD 1 +ATOM 850 N N . LEU B 1 10 ? -0.998 -2.591 27.446 1.00 20.06 ? 10 LEU B N 1 +ATOM 851 C CA . LEU B 1 10 ? -2.337 -2.902 26.959 1.00 20.93 ? 10 LEU B CA 1 +ATOM 852 C C . LEU B 1 10 ? -3.435 -2.256 27.793 1.00 22.35 ? 10 LEU B C 1 +ATOM 853 O O . LEU B 1 10 ? -3.312 -2.145 29.010 1.00 22.38 ? 10 LEU B O 1 +ATOM 854 C CB . LEU B 1 10 ? -2.557 -4.411 26.961 1.00 21.65 ? 10 LEU B CB 1 +ATOM 855 C CG . LEU B 1 10 ? -1.663 -5.286 26.083 1.00 23.30 ? 10 LEU B CG 1 +ATOM 856 C CD1 . LEU B 1 10 ? -1.928 -6.738 26.429 1.00 23.46 ? 10 LEU B CD1 1 +ATOM 857 C CD2 . LEU B 1 10 ? -1.932 -5.025 24.606 1.00 21.84 ? 10 LEU B CD2 1 +ATOM 858 N N . VAL B 1 11 ? -4.504 -1.822 27.131 1.00 20.57 ? 11 VAL B N 1 +ATOM 859 C CA . VAL B 1 11 ? -5.634 -1.232 27.830 1.00 19.26 ? 11 VAL B CA 1 +ATOM 860 C C . VAL B 1 11 ? -6.910 -1.736 27.183 1.00 20.17 ? 11 VAL B C 1 +ATOM 861 O O . VAL B 1 11 ? -6.890 -2.252 26.061 1.00 19.25 ? 11 VAL B O 1 +ATOM 862 C CB . VAL B 1 11 ? -5.630 0.312 27.772 1.00 19.03 ? 11 VAL B CB 1 +ATOM 863 C CG1 . VAL B 1 11 ? -4.317 0.840 28.311 1.00 23.53 ? 11 VAL B CG1 1 +ATOM 864 C CG2 . VAL B 1 11 ? -5.870 0.795 26.355 1.00 18.78 ? 11 VAL B CG2 1 +ATOM 865 N N . THR B 1 12 ? -8.017 -1.598 27.903 1.00 20.26 ? 12 THR B N 1 +ATOM 866 C CA . THR B 1 12 ? -9.307 -2.019 27.390 1.00 21.33 ? 12 THR B CA 1 +ATOM 867 C C . THR B 1 12 ? -9.920 -0.842 26.640 1.00 21.21 ? 12 THR B C 1 +ATOM 868 O O . THR B 1 12 ? -9.794 0.315 27.057 1.00 18.65 ? 12 THR B O 1 +ATOM 869 C CB . THR B 1 12 ? -10.264 -2.445 28.536 1.00 24.23 ? 12 THR B CB 1 +ATOM 870 O OG1 . THR B 1 12 ? -9.712 -3.571 29.230 1.00 26.04 ? 12 THR B OG1 1 +ATOM 871 C CG2 . THR B 1 12 ? -11.636 -2.829 27.974 1.00 24.56 ? 12 THR B CG2 1 +ATOM 872 N N . ILE B 1 13 ? -10.561 -1.142 25.517 1.00 21.05 ? 13 ILE B N 1 +ATOM 873 C CA . ILE B 1 13 ? -11.210 -0.118 24.715 1.00 21.88 ? 13 ILE B CA 1 +ATOM 874 C C . ILE B 1 13 ? -12.617 -0.593 24.378 1.00 24.35 ? 13 ILE B C 1 +ATOM 875 O O . ILE B 1 13 ? -12.876 -1.796 24.294 1.00 23.56 ? 13 ILE B O 1 +ATOM 876 C CB . ILE B 1 13 ? -10.442 0.158 23.392 1.00 21.79 ? 13 ILE B CB 1 +ATOM 877 C CG1 . ILE B 1 13 ? -10.453 -1.082 22.497 1.00 21.81 ? 13 ILE B CG1 1 +ATOM 878 C CG2 . ILE B 1 13 ? -9.008 0.568 23.693 1.00 22.02 ? 13 ILE B CG2 1 +ATOM 879 C CD1 . ILE B 1 13 ? -9.855 -0.841 21.120 1.00 21.75 ? 13 ILE B CD1 1 +ATOM 880 N N . ARG B 1 14 ? -13.533 0.350 24.211 1.00 26.01 ? 14 ARG B N 1 +ATOM 881 C CA . ARG B 1 14 ? -14.895 0.000 23.858 1.00 29.72 ? 14 ARG B CA 1 +ATOM 882 C C . ARG B 1 14 ? -15.176 0.669 22.536 1.00 29.99 ? 14 ARG B C 1 +ATOM 883 O O . ARG B 1 14 ? -14.988 1.871 22.391 1.00 32.36 ? 14 ARG B O 1 +ATOM 884 C CB . ARG B 1 14 ? -15.881 0.490 24.913 1.00 33.85 ? 14 ARG B CB 1 +ATOM 885 C CG . ARG B 1 14 ? -17.325 0.110 24.621 1.00 40.13 ? 14 ARG B CG 1 +ATOM 886 C CD . ARG B 1 14 ? -18.210 0.365 25.833 1.00 44.85 ? 14 ARG B CD 1 +ATOM 887 N NE . ARG B 1 14 ? -18.301 1.786 26.151 1.00 47.74 ? 14 ARG B NE 1 +ATOM 888 C CZ . ARG B 1 14 ? -19.077 2.646 25.502 1.00 49.45 ? 14 ARG B CZ 1 +ATOM 889 N NH1 . ARG B 1 14 ? -19.838 2.230 24.498 1.00 49.83 ? 14 ARG B NH1 1 +ATOM 890 N NH2 . ARG B 1 14 ? -19.081 3.922 25.852 1.00 51.97 ? 14 ARG B NH2 1 +ATOM 891 N N . ILE B 1 15 ? -15.601 -0.114 21.559 1.00 30.08 ? 15 ILE B N 1 +ATOM 892 C CA . ILE B 1 15 ? -15.898 0.435 20.250 1.00 31.11 ? 15 ILE B CA 1 +ATOM 893 C C . ILE B 1 15 ? -17.064 -0.322 19.642 1.00 32.54 ? 15 ILE B C 1 +ATOM 894 O O . ILE B 1 15 ? -17.177 -1.538 19.798 1.00 30.06 ? 15 ILE B O 1 +ATOM 895 C CB . ILE B 1 15 ? -14.642 0.382 19.324 1.00 29.38 ? 15 ILE B CB 1 +ATOM 896 C CG1 . ILE B 1 15 ? -15.002 0.875 17.921 1.00 29.02 ? 15 ILE B CG1 1 +ATOM 897 C CG2 . ILE B 1 15 ? -14.041 -1.014 19.338 1.00 25.45 ? 15 ILE B CG2 1 +ATOM 898 C CD1 . ILE B 1 15 ? -13.799 1.076 17.017 1.00 29.82 ? 15 ILE B CD1 1 +ATOM 899 N N . GLY B 1 16 ? -17.938 0.410 18.958 1.00 35.69 ? 16 GLY B N 1 +ATOM 900 C CA . GLY B 1 16 ? -19.108 -0.211 18.367 1.00 36.86 ? 16 GLY B CA 1 +ATOM 901 C C . GLY B 1 16 ? -19.917 -0.902 19.452 1.00 37.14 ? 16 GLY B C 1 +ATOM 902 O O . GLY B 1 16 ? -20.696 -1.815 19.169 1.00 38.98 ? 16 GLY B O 1 +ATOM 903 N N . GLY B 1 17 ? -19.719 -0.469 20.698 1.00 36.21 ? 17 GLY B N 1 +ATOM 904 C CA . GLY B 1 17 ? -20.430 -1.052 21.822 1.00 35.87 ? 17 GLY B CA 1 +ATOM 905 C C . GLY B 1 17 ? -19.850 -2.382 22.255 1.00 36.63 ? 17 GLY B C 1 +ATOM 906 O O . GLY B 1 17 ? -20.516 -3.163 22.932 1.00 37.03 ? 17 GLY B O 1 +ATOM 907 N N . GLN B 1 18 ? -18.602 -2.635 21.868 1.00 36.72 ? 18 GLN B N 1 +ATOM 908 C CA . GLN B 1 18 ? -17.909 -3.880 22.196 1.00 34.78 ? 18 GLN B CA 1 +ATOM 909 C C . GLN B 1 18 ? -16.562 -3.592 22.862 1.00 34.19 ? 18 GLN B C 1 +ATOM 910 O O . GLN B 1 18 ? -15.907 -2.598 22.549 1.00 33.23 ? 18 GLN B O 1 +ATOM 911 C CB . GLN B 1 18 ? -17.698 -4.683 20.911 1.00 37.11 ? 18 GLN B CB 1 +ATOM 912 C CG . GLN B 1 18 ? -16.951 -5.990 21.077 1.00 42.77 ? 18 GLN B CG 1 +ATOM 913 C CD . GLN B 1 18 ? -16.951 -6.822 19.801 1.00 46.14 ? 18 GLN B CD 1 +ATOM 914 O OE1 . GLN B 1 18 ? -16.385 -6.425 18.775 1.00 47.21 ? 18 GLN B OE1 1 +ATOM 915 N NE2 . GLN B 1 18 ? -17.597 -7.981 19.858 1.00 47.25 ? 18 GLN B NE2 1 +ATOM 916 N N . LEU B 1 19 ? -16.150 -4.455 23.784 1.00 32.09 ? 19 LEU B N 1 +ATOM 917 C CA . LEU B 1 19 ? -14.877 -4.271 24.468 1.00 32.43 ? 19 LEU B CA 1 +ATOM 918 C C . LEU B 1 19 ? -13.765 -5.018 23.751 1.00 32.79 ? 19 LEU B C 1 +ATOM 919 O O . LEU B 1 19 ? -13.990 -6.092 23.201 1.00 34.36 ? 19 LEU B O 1 +ATOM 920 C CB . LEU B 1 19 ? -14.956 -4.775 25.911 1.00 31.71 ? 19 LEU B CB 1 +ATOM 921 C CG . LEU B 1 19 ? -15.860 -4.034 26.894 1.00 32.50 ? 19 LEU B CG 1 +ATOM 922 C CD1 . LEU B 1 19 ? -15.827 -4.742 28.244 1.00 32.97 ? 19 LEU B CD1 1 +ATOM 923 C CD2 . LEU B 1 19 ? -15.395 -2.602 27.030 1.00 29.74 ? 19 LEU B CD2 1 +ATOM 924 N N . LYS B 1 20 ? -12.567 -4.449 23.757 1.00 31.37 ? 20 LYS B N 1 +ATOM 925 C CA . LYS B 1 20 ? -11.428 -5.096 23.126 1.00 32.31 ? 20 LYS B CA 1 +ATOM 926 C C . LYS B 1 20 ? -10.122 -4.682 23.785 1.00 30.97 ? 20 LYS B C 1 +ATOM 927 O O . LYS B 1 20 ? -10.052 -3.669 24.480 1.00 31.41 ? 20 LYS B O 1 +ATOM 928 C CB . LYS B 1 20 ? -11.381 -4.779 21.629 1.00 34.64 ? 20 LYS B CB 1 +ATOM 929 C CG . LYS B 1 20 ? -12.448 -5.487 20.813 1.00 37.83 ? 20 LYS B CG 1 +ATOM 930 C CD . LYS B 1 20 ? -12.219 -5.301 19.322 1.00 40.80 ? 20 LYS B CD 1 +ATOM 931 C CE . LYS B 1 20 ? -13.284 -6.026 18.514 1.00 43.26 ? 20 LYS B CE 1 +ATOM 932 N NZ . LYS B 1 20 ? -13.334 -7.491 18.818 1.00 43.41 ? 20 LYS B NZ 1 +ATOM 933 N N . GLU B 1 21 ? -9.092 -5.491 23.571 1.00 30.16 ? 21 GLU B N 1 +ATOM 934 C CA . GLU B 1 21 ? -7.774 -5.235 24.128 1.00 29.84 ? 21 GLU B CA 1 +ATOM 935 C C . GLU B 1 21 ? -6.963 -4.503 23.073 1.00 26.78 ? 21 GLU B C 1 +ATOM 936 O O . GLU B 1 21 ? -6.949 -4.907 21.915 1.00 25.22 ? 21 GLU B O 1 +ATOM 937 C CB . GLU B 1 21 ? -7.079 -6.553 24.439 1.00 34.96 ? 21 GLU B CB 1 +ATOM 938 C CG . GLU B 1 21 ? -6.164 -6.503 25.622 1.00 41.16 ? 21 GLU B CG 1 +ATOM 939 C CD . GLU B 1 21 ? -6.831 -7.071 26.844 1.00 46.83 ? 21 GLU B CD 1 +ATOM 940 O OE1 . GLU B 1 21 ? -7.942 -6.601 27.180 1.00 48.09 ? 21 GLU B OE1 1 +ATOM 941 O OE2 . GLU B 1 21 ? -6.251 -7.993 27.458 1.00 49.65 ? 21 GLU B OE2 1 +ATOM 942 N N . ALA B 1 22 ? -6.283 -3.434 23.465 1.00 25.62 ? 22 ALA B N 1 +ATOM 943 C CA . ALA B 1 22 ? -5.471 -2.687 22.514 1.00 22.77 ? 22 ALA B CA 1 +ATOM 944 C C . ALA B 1 22 ? -4.126 -2.308 23.129 1.00 22.35 ? 22 ALA B C 1 +ATOM 945 O O . ALA B 1 22 ? -3.983 -2.214 24.352 1.00 23.37 ? 22 ALA B O 1 +ATOM 946 C CB . ALA B 1 22 ? -6.212 -1.445 22.043 1.00 19.94 ? 22 ALA B CB 1 +ATOM 947 N N . LEU B 1 23 ? -3.148 -2.090 22.260 1.00 19.13 ? 23 LEU B N 1 +ATOM 948 C CA . LEU B 1 23 ? -1.795 -1.744 22.659 1.00 17.90 ? 23 LEU B CA 1 +ATOM 949 C C . LEU B 1 23 ? -1.536 -0.256 22.400 1.00 16.95 ? 23 LEU B C 1 +ATOM 950 O O . LEU B 1 23 ? -1.788 0.232 21.299 1.00 16.26 ? 23 LEU B O 1 +ATOM 951 C CB . LEU B 1 23 ? -0.836 -2.631 21.853 1.00 18.11 ? 23 LEU B CB 1 +ATOM 952 C CG . LEU B 1 23 ? 0.692 -2.689 21.962 1.00 18.97 ? 23 LEU B CG 1 +ATOM 953 C CD1 . LEU B 1 23 ? 1.294 -1.463 21.308 1.00 23.14 ? 23 LEU B CD1 1 +ATOM 954 C CD2 . LEU B 1 23 ? 1.117 -2.832 23.411 1.00 16.25 ? 23 LEU B CD2 1 +ATOM 955 N N . LEU B 1 24 ? -1.070 0.467 23.421 1.00 15.65 ? 24 LEU B N 1 +ATOM 956 C CA . LEU B 1 24 ? -0.759 1.892 23.270 1.00 16.37 ? 24 LEU B CA 1 +ATOM 957 C C . LEU B 1 24 ? 0.591 1.907 22.553 1.00 16.11 ? 24 LEU B C 1 +ATOM 958 O O . LEU B 1 24 ? 1.617 1.520 23.111 1.00 16.35 ? 24 LEU B O 1 +ATOM 959 C CB . LEU B 1 24 ? -0.688 2.569 24.639 1.00 16.76 ? 24 LEU B CB 1 +ATOM 960 C CG . LEU B 1 24 ? -2.004 2.474 25.429 1.00 16.50 ? 24 LEU B CG 1 +ATOM 961 C CD1 . LEU B 1 24 ? -1.881 3.254 26.725 1.00 15.82 ? 24 LEU B CD1 1 +ATOM 962 C CD2 . LEU B 1 24 ? -3.165 3.014 24.591 1.00 13.60 ? 24 LEU B CD2 1 +ATOM 963 N N . ASP B 1 25 ? 0.572 2.363 21.309 1.00 13.13 ? 25 ASP B N 1 +ATOM 964 C CA . ASP B 1 25 ? 1.744 2.321 20.455 1.00 13.93 ? 25 ASP B CA 1 +ATOM 965 C C . ASP B 1 25 ? 2.210 3.677 19.919 1.00 11.29 ? 25 ASP B C 1 +ATOM 966 O O . ASP B 1 25 ? 1.689 4.171 18.917 1.00 10.73 ? 25 ASP B O 1 +ATOM 967 C CB . ASP B 1 25 ? 1.394 1.354 19.308 1.00 14.71 ? 25 ASP B CB 1 +ATOM 968 C CG . ASP B 1 25 ? 2.560 1.053 18.396 1.00 16.99 ? 25 ASP B CG 1 +ATOM 969 O OD1 . ASP B 1 25 ? 3.654 1.612 18.590 1.00 18.35 ? 25 ASP B OD1 1 +ATOM 970 O OD2 . ASP B 1 25 ? 2.361 0.242 17.471 1.00 18.05 ? 25 ASP B OD2 1 +ATOM 971 N N . THR B 1 26 ? 3.212 4.259 20.571 1.00 12.95 ? 26 THR B N 1 +ATOM 972 C CA . THR B 1 26 ? 3.739 5.560 20.163 1.00 13.85 ? 26 THR B CA 1 +ATOM 973 C C . THR B 1 26 ? 4.479 5.550 18.832 1.00 15.17 ? 26 THR B C 1 +ATOM 974 O O . THR B 1 26 ? 4.724 6.609 18.261 1.00 18.80 ? 26 THR B O 1 +ATOM 975 C CB . THR B 1 26 ? 4.700 6.139 21.213 1.00 14.89 ? 26 THR B CB 1 +ATOM 976 O OG1 . THR B 1 26 ? 5.808 5.252 21.374 1.00 14.71 ? 26 THR B OG1 1 +ATOM 977 C CG2 . THR B 1 26 ? 3.988 6.329 22.560 1.00 14.96 ? 26 THR B CG2 1 +ATOM 978 N N . GLY B 1 27 ? 4.837 4.364 18.343 1.00 13.92 ? 27 GLY B N 1 +ATOM 979 C CA . GLY B 1 27 ? 5.547 4.261 17.080 1.00 13.72 ? 27 GLY B CA 1 +ATOM 980 C C . GLY B 1 27 ? 4.619 4.111 15.884 1.00 15.13 ? 27 GLY B C 1 +ATOM 981 O O . GLY B 1 27 ? 5.063 4.082 14.733 1.00 14.81 ? 27 GLY B O 1 +ATOM 982 N N . ALA B 1 28 ? 3.322 4.014 16.150 1.00 12.04 ? 28 ALA B N 1 +ATOM 983 C CA . ALA B 1 28 ? 2.344 3.870 15.079 1.00 12.50 ? 28 ALA B CA 1 +ATOM 984 C C . ALA B 1 28 ? 1.688 5.220 14.767 1.00 13.72 ? 28 ALA B C 1 +ATOM 985 O O . ALA B 1 28 ? 1.153 5.882 15.665 1.00 13.76 ? 28 ALA B O 1 +ATOM 986 C CB . ALA B 1 28 ? 1.279 2.842 15.479 1.00 12.24 ? 28 ALA B CB 1 +ATOM 987 N N . ASP B 1 29 ? 1.737 5.633 13.503 1.00 14.29 ? 29 ASP B N 1 +ATOM 988 C CA . ASP B 1 29 ? 1.128 6.899 13.109 1.00 16.81 ? 29 ASP B CA 1 +ATOM 989 C C . ASP B 1 29 ? -0.384 6.821 13.217 1.00 16.33 ? 29 ASP B C 1 +ATOM 990 O O . ASP B 1 29 ? -1.032 7.772 13.644 1.00 17.04 ? 29 ASP B O 1 +ATOM 991 C CB . ASP B 1 29 ? 1.482 7.264 11.664 1.00 18.96 ? 29 ASP B CB 1 +ATOM 992 C CG . ASP B 1 29 ? 2.954 7.541 11.475 1.00 21.16 ? 29 ASP B CG 1 +ATOM 993 O OD1 . ASP B 1 29 ? 3.580 8.103 12.399 1.00 23.99 ? 29 ASP B OD1 1 +ATOM 994 O OD2 . ASP B 1 29 ? 3.476 7.212 10.391 1.00 21.13 ? 29 ASP B OD2 1 +ATOM 995 N N . ASP B 1 30 ? -0.937 5.678 12.833 1.00 15.77 ? 30 ASP B N 1 +ATOM 996 C CA . ASP B 1 30 ? -2.382 5.484 12.850 1.00 18.76 ? 30 ASP B CA 1 +ATOM 997 C C . ASP B 1 30 ? -2.824 4.312 13.715 1.00 17.75 ? 30 ASP B C 1 +ATOM 998 O O . ASP B 1 30 ? -2.004 3.515 14.176 1.00 19.02 ? 30 ASP B O 1 +ATOM 999 C CB . ASP B 1 30 ? -2.885 5.268 11.419 1.00 20.40 ? 30 ASP B CB 1 +ATOM 1000 C CG . ASP B 1 30 ? -2.349 6.306 10.458 1.00 22.05 ? 30 ASP B CG 1 +ATOM 1001 O OD1 . ASP B 1 30 ? -2.516 7.506 10.748 1.00 23.36 ? 30 ASP B OD1 1 +ATOM 1002 O OD2 . ASP B 1 30 ? -1.758 5.924 9.423 1.00 24.57 ? 30 ASP B OD2 1 +ATOM 1003 N N . THR B 1 31 ? -4.134 4.228 13.920 1.00 14.49 ? 31 THR B N 1 +ATOM 1004 C CA . THR B 1 31 ? -4.761 3.177 14.710 1.00 13.10 ? 31 THR B CA 1 +ATOM 1005 C C . THR B 1 31 ? -5.294 2.085 13.778 1.00 14.65 ? 31 THR B C 1 +ATOM 1006 O O . THR B 1 31 ? -5.981 2.374 12.796 1.00 14.78 ? 31 THR B O 1 +ATOM 1007 C CB . THR B 1 31 ? -5.916 3.764 15.546 1.00 10.21 ? 31 THR B CB 1 +ATOM 1008 O OG1 . THR B 1 31 ? -5.383 4.743 16.442 1.00 10.90 ? 31 THR B OG1 1 +ATOM 1009 C CG2 . THR B 1 31 ? -6.638 2.677 16.343 1.00 5.57 ? 31 THR B CG2 1 +ATOM 1010 N N 1 VAL B 1 32 ? -4.969 0.835 14.096 0.50 15.79 ? 32 VAL B N 1 +ATOM 1011 N N 2 VAL B 1 32 ? -4.972 0.834 14.088 0.50 15.82 ? 32 VAL B N 1 +ATOM 1012 C CA 1 VAL B 1 32 ? -5.402 -0.307 13.294 0.50 16.52 ? 32 VAL B CA 1 +ATOM 1013 C CA 2 VAL B 1 32 ? -5.418 -0.295 13.275 0.50 16.57 ? 32 VAL B CA 1 +ATOM 1014 C C 1 VAL B 1 32 ? -5.940 -1.421 14.184 0.50 16.61 ? 32 VAL B C 1 +ATOM 1015 C C 2 VAL B 1 32 ? -5.929 -1.432 14.158 0.50 16.62 ? 32 VAL B C 1 +ATOM 1016 O O 1 VAL B 1 32 ? -5.270 -1.853 15.119 0.50 16.85 ? 32 VAL B O 1 +ATOM 1017 O O 2 VAL B 1 32 ? -5.233 -1.885 15.064 0.50 16.82 ? 32 VAL B O 1 +ATOM 1018 C CB 1 VAL B 1 32 ? -4.235 -0.889 12.459 0.50 16.01 ? 32 VAL B CB 1 +ATOM 1019 C CB 2 VAL B 1 32 ? -4.271 -0.817 12.363 0.50 16.09 ? 32 VAL B CB 1 +ATOM 1020 C CG1 1 VAL B 1 32 ? -4.743 -2.015 11.563 0.50 15.64 ? 32 VAL B CG1 1 +ATOM 1021 C CG1 2 VAL B 1 32 ? -3.076 -1.233 13.205 0.50 14.53 ? 32 VAL B CG1 1 +ATOM 1022 C CG2 1 VAL B 1 32 ? -3.593 0.199 11.631 0.50 14.10 ? 32 VAL B CG2 1 +ATOM 1023 C CG2 2 VAL B 1 32 ? -4.767 -1.983 11.516 0.50 15.74 ? 32 VAL B CG2 1 +ATOM 1024 N N . LEU B 1 33 ? -7.151 -1.883 13.889 1.00 17.30 ? 33 LEU B N 1 +ATOM 1025 C CA . LEU B 1 33 ? -7.766 -2.958 14.661 1.00 17.98 ? 33 LEU B CA 1 +ATOM 1026 C C . LEU B 1 33 ? -7.864 -4.240 13.837 1.00 19.27 ? 33 LEU B C 1 +ATOM 1027 O O . LEU B 1 33 ? -7.843 -4.202 12.611 1.00 18.04 ? 33 LEU B O 1 +ATOM 1028 C CB . LEU B 1 33 ? -9.168 -2.547 15.104 1.00 17.85 ? 33 LEU B CB 1 +ATOM 1029 C CG . LEU B 1 33 ? -9.309 -1.219 15.841 1.00 20.13 ? 33 LEU B CG 1 +ATOM 1030 C CD1 . LEU B 1 33 ? -10.767 -1.005 16.213 1.00 22.33 ? 33 LEU B CD1 1 +ATOM 1031 C CD2 . LEU B 1 33 ? -8.432 -1.220 17.081 1.00 19.51 ? 33 LEU B CD2 1 +ATOM 1032 N N . GLU B 1 34 ? -7.971 -5.376 14.516 1.00 21.74 ? 34 GLU B N 1 +ATOM 1033 C CA . GLU B 1 34 ? -8.096 -6.654 13.825 1.00 24.46 ? 34 GLU B CA 1 +ATOM 1034 C C . GLU B 1 34 ? -9.383 -6.631 13.020 1.00 24.57 ? 34 GLU B C 1 +ATOM 1035 O O . GLU B 1 34 ? -10.232 -5.769 13.229 1.00 25.49 ? 34 GLU B O 1 +ATOM 1036 C CB . GLU B 1 34 ? -8.139 -7.803 14.832 1.00 24.84 ? 34 GLU B CB 1 +ATOM 1037 C CG . GLU B 1 34 ? -6.833 -8.040 15.569 1.00 32.15 ? 34 GLU B CG 1 +ATOM 1038 C CD . GLU B 1 34 ? -7.015 -8.898 16.808 1.00 36.20 ? 34 GLU B CD 1 +ATOM 1039 O OE1 . GLU B 1 34 ? -7.559 -10.015 16.697 1.00 41.25 ? 34 GLU B OE1 1 +ATOM 1040 O OE2 . GLU B 1 34 ? -6.612 -8.455 17.898 1.00 40.38 ? 34 GLU B OE2 1 +ATOM 1041 N N 1 GLU B 1 35 ? -9.522 -7.570 12.092 0.50 25.72 ? 35 GLU B N 1 +ATOM 1042 N N 2 GLU B 1 35 ? -9.526 -7.592 12.115 0.50 26.17 ? 35 GLU B N 1 +ATOM 1043 C CA 1 GLU B 1 35 ? -10.712 -7.638 11.250 0.50 26.67 ? 35 GLU B CA 1 +ATOM 1044 C CA 2 GLU B 1 35 ? -10.711 -7.706 11.273 0.50 27.46 ? 35 GLU B CA 1 +ATOM 1045 C C 1 GLU B 1 35 ? -11.970 -7.662 12.108 0.50 26.80 ? 35 GLU B C 1 +ATOM 1046 C C 2 GLU B 1 35 ? -11.980 -7.670 12.125 0.50 27.27 ? 35 GLU B C 1 +ATOM 1047 O O 1 GLU B 1 35 ? -12.085 -8.450 13.046 0.50 26.47 ? 35 GLU B O 1 +ATOM 1048 O O 2 GLU B 1 35 ? -12.112 -8.430 13.085 0.50 26.84 ? 35 GLU B O 1 +ATOM 1049 C CB 1 GLU B 1 35 ? -10.661 -8.883 10.362 0.50 27.94 ? 35 GLU B CB 1 +ATOM 1050 C CB 2 GLU B 1 35 ? -10.668 -9.023 10.492 0.50 29.64 ? 35 GLU B CB 1 +ATOM 1051 C CG 1 GLU B 1 35 ? -11.690 -8.903 9.241 0.50 29.31 ? 35 GLU B CG 1 +ATOM 1052 C CG 2 GLU B 1 35 ? -9.416 -9.225 9.641 0.50 32.36 ? 35 GLU B CG 1 +ATOM 1053 C CD 1 GLU B 1 35 ? -11.614 -7.674 8.355 0.50 30.70 ? 35 GLU B CD 1 +ATOM 1054 C CD 2 GLU B 1 35 ? -9.401 -8.345 8.412 0.50 33.76 ? 35 GLU B CD 1 +ATOM 1055 O OE1 1 GLU B 1 35 ? -10.492 -7.285 7.972 0.50 34.78 ? 35 GLU B OE1 1 +ATOM 1056 O OE1 2 GLU B 1 35 ? -8.426 -8.418 7.635 0.50 33.00 ? 35 GLU B OE1 1 +ATOM 1057 O OE2 1 GLU B 1 35 ? -12.675 -7.101 8.036 0.50 29.52 ? 35 GLU B OE2 1 +ATOM 1058 O OE2 2 GLU B 1 35 ? -10.369 -7.580 8.220 0.50 37.27 ? 35 GLU B OE2 1 +ATOM 1059 N N . MET B 1 36 ? -12.907 -6.782 11.779 1.00 27.15 ? 36 MET B N 1 +ATOM 1060 C CA . MET B 1 36 ? -14.161 -6.680 12.514 1.00 29.09 ? 36 MET B CA 1 +ATOM 1061 C C . MET B 1 36 ? -15.126 -5.802 11.740 1.00 29.71 ? 36 MET B C 1 +ATOM 1062 O O . MET B 1 36 ? -14.741 -5.135 10.778 1.00 28.79 ? 36 MET B O 1 +ATOM 1063 C CB . MET B 1 36 ? -13.927 -6.086 13.909 1.00 29.42 ? 36 MET B CB 1 +ATOM 1064 C CG . MET B 1 36 ? -13.464 -4.637 13.907 1.00 31.51 ? 36 MET B CG 1 +ATOM 1065 S SD . MET B 1 36 ? -13.298 -3.989 15.568 1.00 32.82 ? 36 MET B SD 1 +ATOM 1066 C CE . MET B 1 36 ? -14.972 -3.456 15.850 1.00 35.77 ? 36 MET B CE 1 +ATOM 1067 N N . ASN B 1 37 ? -16.383 -5.799 12.160 1.00 30.73 ? 37 ASN B N 1 +ATOM 1068 C CA . ASN B 1 37 ? -17.380 -4.992 11.482 1.00 31.67 ? 37 ASN B CA 1 +ATOM 1069 C C . ASN B 1 37 ? -17.611 -3.657 12.152 1.00 30.11 ? 37 ASN B C 1 +ATOM 1070 O O . ASN B 1 37 ? -17.771 -3.570 13.366 1.00 29.83 ? 37 ASN B O 1 +ATOM 1071 C CB . ASN B 1 37 ? -18.708 -5.740 11.389 1.00 34.42 ? 37 ASN B CB 1 +ATOM 1072 C CG . ASN B 1 37 ? -18.633 -6.934 10.476 1.00 36.10 ? 37 ASN B CG 1 +ATOM 1073 O OD1 . ASN B 1 37 ? -18.764 -8.076 10.917 1.00 40.51 ? 37 ASN B OD1 1 +ATOM 1074 N ND2 . ASN B 1 37 ? -18.416 -6.681 9.192 1.00 35.96 ? 37 ASN B ND2 1 +ATOM 1075 N N . LEU B 1 38 ? -17.623 -2.612 11.341 1.00 30.00 ? 38 LEU B N 1 +ATOM 1076 C CA . LEU B 1 38 ? -17.869 -1.274 11.835 1.00 28.90 ? 38 LEU B CA 1 +ATOM 1077 C C . LEU B 1 38 ? -18.951 -0.659 10.976 1.00 30.09 ? 38 LEU B C 1 +ATOM 1078 O O . LEU B 1 38 ? -19.009 -0.890 9.772 1.00 30.01 ? 38 LEU B O 1 +ATOM 1079 C CB . LEU B 1 38 ? -16.596 -0.423 11.769 1.00 27.44 ? 38 LEU B CB 1 +ATOM 1080 C CG . LEU B 1 38 ? -15.539 -0.770 12.821 1.00 26.12 ? 38 LEU B CG 1 +ATOM 1081 C CD1 . LEU B 1 38 ? -14.338 0.156 12.689 1.00 24.53 ? 38 LEU B CD1 1 +ATOM 1082 C CD2 . LEU B 1 38 ? -16.166 -0.654 14.203 1.00 22.29 ? 38 LEU B CD2 1 +ATOM 1083 N N . PRO B 1 39 ? -19.850 0.107 11.593 1.00 32.50 ? 39 PRO B N 1 +ATOM 1084 C CA . PRO B 1 39 ? -20.905 0.723 10.796 1.00 33.77 ? 39 PRO B CA 1 +ATOM 1085 C C . PRO B 1 39 ? -20.310 1.878 10.001 1.00 34.22 ? 39 PRO B C 1 +ATOM 1086 O O . PRO B 1 39 ? -19.320 2.477 10.418 1.00 35.29 ? 39 PRO B O 1 +ATOM 1087 C CB . PRO B 1 39 ? -21.903 1.180 11.856 1.00 35.76 ? 39 PRO B CB 1 +ATOM 1088 C CG . PRO B 1 39 ? -21.008 1.537 13.011 1.00 35.12 ? 39 PRO B CG 1 +ATOM 1089 C CD . PRO B 1 39 ? -20.033 0.386 13.029 1.00 33.74 ? 39 PRO B CD 1 +ATOM 1090 N N . GLY B 1 40 ? -20.895 2.173 8.846 1.00 34.86 ? 40 GLY B N 1 +ATOM 1091 C CA . GLY B 1 40 ? -20.399 3.272 8.040 1.00 34.69 ? 40 GLY B CA 1 +ATOM 1092 C C . GLY B 1 40 ? -19.660 2.877 6.777 1.00 35.29 ? 40 GLY B C 1 +ATOM 1093 O O . GLY B 1 40 ? -19.362 1.705 6.547 1.00 34.85 ? 40 GLY B O 1 +ATOM 1094 N N . ARG B 1 41 ? -19.366 3.875 5.951 1.00 36.36 ? 41 ARG B N 1 +ATOM 1095 C CA . ARG B 1 41 ? -18.654 3.652 4.701 1.00 36.57 ? 41 ARG B CA 1 +ATOM 1096 C C . ARG B 1 41 ? -17.151 3.603 4.961 1.00 35.52 ? 41 ARG B C 1 +ATOM 1097 O O . ARG B 1 41 ? -16.625 4.368 5.773 1.00 36.38 ? 41 ARG B O 1 +ATOM 1098 C CB . ARG B 1 41 ? -18.979 4.768 3.705 1.00 35.07 ? 41 ARG B CB 1 +ATOM 1099 N N . TRP B 1 42 ? -16.467 2.690 4.279 1.00 33.23 ? 42 TRP B N 1 +ATOM 1100 C CA . TRP B 1 42 ? -15.029 2.558 4.430 1.00 31.91 ? 42 TRP B CA 1 +ATOM 1101 C C . TRP B 1 42 ? -14.327 2.663 3.081 1.00 31.23 ? 42 TRP B C 1 +ATOM 1102 O O . TRP B 1 42 ? -14.914 2.356 2.043 1.00 32.96 ? 42 TRP B O 1 +ATOM 1103 C CB . TRP B 1 42 ? -14.669 1.225 5.114 1.00 30.90 ? 42 TRP B CB 1 +ATOM 1104 C CG . TRP B 1 42 ? -15.081 -0.036 4.379 1.00 26.20 ? 42 TRP B CG 1 +ATOM 1105 C CD1 . TRP B 1 42 ? -16.229 -0.752 4.560 1.00 27.06 ? 42 TRP B CD1 1 +ATOM 1106 C CD2 . TRP B 1 42 ? -14.321 -0.743 3.392 1.00 23.84 ? 42 TRP B CD2 1 +ATOM 1107 N NE1 . TRP B 1 42 ? -16.230 -1.866 3.754 1.00 25.41 ? 42 TRP B NE1 1 +ATOM 1108 C CE2 . TRP B 1 42 ? -15.072 -1.885 3.025 1.00 24.34 ? 42 TRP B CE2 1 +ATOM 1109 C CE3 . TRP B 1 42 ? -13.079 -0.525 2.782 1.00 21.93 ? 42 TRP B CE3 1 +ATOM 1110 C CZ2 . TRP B 1 42 ? -14.620 -2.809 2.074 1.00 24.07 ? 42 TRP B CZ2 1 +ATOM 1111 C CZ3 . TRP B 1 42 ? -12.627 -1.445 1.833 1.00 22.77 ? 42 TRP B CZ3 1 +ATOM 1112 C CH2 . TRP B 1 42 ? -13.400 -2.575 1.490 1.00 23.78 ? 42 TRP B CH2 1 +ATOM 1113 N N . LYS B 1 43 ? -13.078 3.115 3.101 1.00 29.42 ? 43 LYS B N 1 +ATOM 1114 C CA . LYS B 1 43 ? -12.288 3.249 1.883 1.00 28.99 ? 43 LYS B CA 1 +ATOM 1115 C C . LYS B 1 43 ? -11.041 2.400 1.996 1.00 28.53 ? 43 LYS B C 1 +ATOM 1116 O O . LYS B 1 43 ? -10.430 2.316 3.061 1.00 28.43 ? 43 LYS B O 1 +ATOM 1117 C CB . LYS B 1 43 ? -11.875 4.703 1.646 1.00 27.63 ? 43 LYS B CB 1 +ATOM 1118 C CG . LYS B 1 43 ? -12.923 5.545 0.949 1.00 32.12 ? 43 LYS B CG 1 +ATOM 1119 C CD . LYS B 1 43 ? -12.441 6.974 0.766 0.00 31.16 ? 43 LYS B CD 1 +ATOM 1120 C CE . LYS B 1 43 ? -13.484 7.825 0.061 0.00 31.33 ? 43 LYS B CE 1 +ATOM 1121 N NZ . LYS B 1 43 ? -13.016 9.225 -0.126 0.00 31.24 ? 43 LYS B NZ 1 +ATOM 1122 N N . PRO B 1 44 ? -10.649 1.746 0.895 1.00 28.71 ? 44 PRO B N 1 +ATOM 1123 C CA . PRO B 1 44 ? -9.450 0.908 0.922 1.00 27.15 ? 44 PRO B CA 1 +ATOM 1124 C C . PRO B 1 44 ? -8.225 1.794 1.112 1.00 26.01 ? 44 PRO B C 1 +ATOM 1125 O O . PRO B 1 44 ? -8.121 2.856 0.498 1.00 24.77 ? 44 PRO B O 1 +ATOM 1126 C CB . PRO B 1 44 ? -9.457 0.246 -0.453 1.00 26.98 ? 44 PRO B CB 1 +ATOM 1127 C CG . PRO B 1 44 ? -10.905 0.235 -0.830 1.00 28.21 ? 44 PRO B CG 1 +ATOM 1128 C CD . PRO B 1 44 ? -11.363 1.597 -0.384 1.00 28.34 ? 44 PRO B CD 1 +ATOM 1129 N N . LYS B 1 45 ? -7.315 1.363 1.977 1.00 24.43 ? 45 LYS B N 1 +ATOM 1130 C CA . LYS B 1 45 ? -6.089 2.101 2.228 1.00 24.94 ? 45 LYS B CA 1 +ATOM 1131 C C . LYS B 1 45 ? -4.936 1.137 2.464 1.00 26.86 ? 45 LYS B C 1 +ATOM 1132 O O . LYS B 1 45 ? -5.136 -0.027 2.812 1.00 26.47 ? 45 LYS B O 1 +ATOM 1133 C CB . LYS B 1 45 ? -6.229 3.012 3.449 1.00 24.01 ? 45 LYS B CB 1 +ATOM 1134 C CG . LYS B 1 45 ? -4.936 3.765 3.760 1.00 25.44 ? 45 LYS B CG 1 +ATOM 1135 C CD . LYS B 1 45 ? -5.023 4.658 4.982 0.00 25.17 ? 45 LYS B CD 1 +ATOM 1136 C CE . LYS B 1 45 ? -3.687 5.355 5.211 0.00 25.26 ? 45 LYS B CE 1 +ATOM 1137 N NZ . LYS B 1 45 ? -3.691 6.245 6.403 0.00 25.29 ? 45 LYS B NZ 1 +ATOM 1138 N N . MET B 1 46 ? -3.722 1.624 2.260 1.00 27.83 ? 46 MET B N 1 +ATOM 1139 C CA . MET B 1 46 ? -2.553 0.807 2.489 1.00 28.51 ? 46 MET B CA 1 +ATOM 1140 C C . MET B 1 46 ? -1.627 1.519 3.451 1.00 27.86 ? 46 MET B C 1 +ATOM 1141 O O . MET B 1 46 ? -1.427 2.731 3.347 1.00 28.77 ? 46 MET B O 1 +ATOM 1142 C CB . MET B 1 46 ? -1.825 0.527 1.180 1.00 32.19 ? 46 MET B CB 1 +ATOM 1143 C CG . MET B 1 46 ? -2.574 -0.417 0.267 1.00 35.70 ? 46 MET B CG 1 +ATOM 1144 S SD . MET B 1 46 ? -1.552 -0.913 -1.121 1.00 42.49 ? 46 MET B SD 1 +ATOM 1145 C CE . MET B 1 46 ? -0.675 -2.322 -0.415 1.00 41.57 ? 46 MET B CE 1 +ATOM 1146 N N . ILE B 1 47 ? -1.090 0.759 4.401 1.00 24.09 ? 47 ILE B N 1 +ATOM 1147 C CA . ILE B 1 47 ? -0.160 1.282 5.390 1.00 22.05 ? 47 ILE B CA 1 +ATOM 1148 C C . ILE B 1 47 ? 1.024 0.327 5.461 1.00 22.18 ? 47 ILE B C 1 +ATOM 1149 O O . ILE B 1 47 ? 0.893 -0.873 5.196 1.00 19.01 ? 47 ILE B O 1 +ATOM 1150 C CB . ILE B 1 47 ? -0.791 1.376 6.804 1.00 21.91 ? 47 ILE B CB 1 +ATOM 1151 C CG1 . ILE B 1 47 ? -1.346 0.008 7.215 1.00 21.71 ? 47 ILE B CG1 1 +ATOM 1152 C CG2 . ILE B 1 47 ? -1.869 2.459 6.831 1.00 20.90 ? 47 ILE B CG2 1 +ATOM 1153 C CD1 . ILE B 1 47 ? -1.865 -0.049 8.632 1.00 24.24 ? 47 ILE B CD1 1 +ATOM 1154 N N . GLY B 1 48 ? 2.179 0.860 5.829 1.00 23.18 ? 48 GLY B N 1 +ATOM 1155 C CA . GLY B 1 48 ? 3.354 0.026 5.917 1.00 24.20 ? 48 GLY B CA 1 +ATOM 1156 C C . GLY B 1 48 ? 4.026 0.079 7.267 1.00 25.94 ? 48 GLY B C 1 +ATOM 1157 O O . GLY B 1 48 ? 3.854 1.023 8.043 1.00 25.10 ? 48 GLY B O 1 +ATOM 1158 N N . GLY B 1 49 ? 4.796 -0.963 7.540 1.00 25.96 ? 49 GLY B N 1 +ATOM 1159 C CA . GLY B 1 49 ? 5.526 -1.048 8.783 1.00 26.81 ? 49 GLY B CA 1 +ATOM 1160 C C . GLY B 1 49 ? 6.756 -1.883 8.523 1.00 26.61 ? 49 GLY B C 1 +ATOM 1161 O O . GLY B 1 49 ? 7.328 -1.841 7.435 1.00 26.93 ? 49 GLY B O 1 +ATOM 1162 N N 1 ILE B 1 50 ? 7.159 -2.649 9.526 0.50 25.75 ? 50 ILE B N 1 +ATOM 1163 N N 2 ILE B 1 50 ? 7.177 -2.656 9.514 0.50 26.70 ? 50 ILE B N 1 +ATOM 1164 C CA 1 ILE B 1 50 ? 8.298 -3.531 9.371 0.50 25.26 ? 50 ILE B CA 1 +ATOM 1165 C CA 2 ILE B 1 50 ? 8.381 -3.469 9.373 0.50 27.00 ? 50 ILE B CA 1 +ATOM 1166 C C 1 ILE B 1 50 ? 7.699 -4.815 8.816 0.50 23.93 ? 50 ILE B C 1 +ATOM 1167 C C 2 ILE B 1 50 ? 8.393 -4.552 8.290 0.50 26.82 ? 50 ILE B C 1 +ATOM 1168 O O 1 ILE B 1 50 ? 6.703 -5.318 9.332 0.50 23.98 ? 50 ILE B O 1 +ATOM 1169 O O 2 ILE B 1 50 ? 9.271 -4.545 7.433 0.50 28.52 ? 50 ILE B O 1 +ATOM 1170 C CB 1 ILE B 1 50 ? 8.998 -3.790 10.720 0.50 26.19 ? 50 ILE B CB 1 +ATOM 1171 C CB 2 ILE B 1 50 ? 8.764 -4.115 10.726 0.50 27.23 ? 50 ILE B CB 1 +ATOM 1172 C CG1 1 ILE B 1 50 ? 9.679 -2.503 11.190 0.50 26.14 ? 50 ILE B CG1 1 +ATOM 1173 C CG1 2 ILE B 1 50 ? 9.030 -3.022 11.765 0.50 26.53 ? 50 ILE B CG1 1 +ATOM 1174 C CG2 1 ILE B 1 50 ? 10.013 -4.913 10.574 0.50 26.98 ? 50 ILE B CG2 1 +ATOM 1175 C CG2 2 ILE B 1 50 ? 10.009 -4.976 10.564 0.50 27.97 ? 50 ILE B CG2 1 +ATOM 1176 C CD1 1 ILE B 1 50 ? 10.332 -2.604 12.540 0.50 27.12 ? 50 ILE B CD1 1 +ATOM 1177 C CD1 2 ILE B 1 50 ? 10.136 -2.052 11.375 0.50 25.35 ? 50 ILE B CD1 1 +ATOM 1178 N N 1 GLY B 1 51 ? 8.296 -5.329 7.749 0.50 23.51 ? 51 GLY B N 1 +ATOM 1179 N N 2 GLY B 1 51 ? 7.435 -5.473 8.318 0.50 26.15 ? 51 GLY B N 1 +ATOM 1180 C CA 1 GLY B 1 51 ? 7.785 -6.536 7.135 0.50 23.88 ? 51 GLY B CA 1 +ATOM 1181 C CA 2 GLY B 1 51 ? 7.424 -6.551 7.337 0.50 26.13 ? 51 GLY B CA 1 +ATOM 1182 C C 1 GLY B 1 51 ? 7.176 -6.181 5.793 0.50 24.97 ? 51 GLY B C 1 +ATOM 1183 C C 2 GLY B 1 51 ? 6.808 -6.248 5.984 0.50 26.54 ? 51 GLY B C 1 +ATOM 1184 O O 1 GLY B 1 51 ? 7.185 -6.994 4.868 0.50 24.96 ? 51 GLY B O 1 +ATOM 1185 O O 2 GLY B 1 51 ? 6.496 -7.165 5.219 0.50 27.42 ? 51 GLY B O 1 +ATOM 1186 N N . GLY B 1 52 ? 6.642 -4.966 5.682 1.00 26.37 ? 52 GLY B N 1 +ATOM 1187 C CA . GLY B 1 52 ? 6.051 -4.556 4.421 1.00 23.63 ? 52 GLY B CA 1 +ATOM 1188 C C . GLY B 1 52 ? 4.735 -3.811 4.555 1.00 22.94 ? 52 GLY B C 1 +ATOM 1189 O O . GLY B 1 52 ? 4.396 -3.279 5.616 1.00 19.17 ? 52 GLY B O 1 +ATOM 1190 N N . PHE B 1 53 ? 3.977 -3.794 3.466 1.00 22.01 ? 53 PHE B N 1 +ATOM 1191 C CA . PHE B 1 53 ? 2.692 -3.110 3.441 1.00 21.03 ? 53 PHE B CA 1 +ATOM 1192 C C . PHE B 1 53 ? 1.489 -4.038 3.514 1.00 18.94 ? 53 PHE B C 1 +ATOM 1193 O O . PHE B 1 53 ? 1.558 -5.195 3.116 1.00 19.68 ? 53 PHE B O 1 +ATOM 1194 C CB . PHE B 1 53 ? 2.584 -2.271 2.175 1.00 20.39 ? 53 PHE B CB 1 +ATOM 1195 C CG . PHE B 1 53 ? 3.334 -0.977 2.240 1.00 20.60 ? 53 PHE B CG 1 +ATOM 1196 C CD1 . PHE B 1 53 ? 4.722 -0.952 2.198 1.00 22.18 ? 53 PHE B CD1 1 +ATOM 1197 C CD2 . PHE B 1 53 ? 2.642 0.229 2.341 1.00 21.90 ? 53 PHE B CD2 1 +ATOM 1198 C CE1 . PHE B 1 53 ? 5.418 0.260 2.254 1.00 21.02 ? 53 PHE B CE1 1 +ATOM 1199 C CE2 . PHE B 1 53 ? 3.326 1.442 2.395 1.00 22.35 ? 53 PHE B CE2 1 +ATOM 1200 C CZ . PHE B 1 53 ? 4.719 1.454 2.351 1.00 20.99 ? 53 PHE B CZ 1 +ATOM 1201 N N . ILE B 1 54 ? 0.382 -3.523 4.028 1.00 18.30 ? 54 ILE B N 1 +ATOM 1202 C CA . ILE B 1 54 ? -0.841 -4.307 4.109 1.00 18.49 ? 54 ILE B CA 1 +ATOM 1203 C C . ILE B 1 54 ? -2.019 -3.455 3.657 1.00 17.85 ? 54 ILE B C 1 +ATOM 1204 O O . ILE B 1 54 ? -1.965 -2.227 3.707 1.00 16.60 ? 54 ILE B O 1 +ATOM 1205 C CB . ILE B 1 54 ? -1.110 -4.822 5.539 1.00 19.23 ? 54 ILE B CB 1 +ATOM 1206 C CG1 . ILE B 1 54 ? -1.261 -3.647 6.498 1.00 18.22 ? 54 ILE B CG1 1 +ATOM 1207 C CG2 . ILE B 1 54 ? 0.022 -5.742 5.991 1.00 17.83 ? 54 ILE B CG2 1 +ATOM 1208 C CD1 . ILE B 1 54 ? -1.772 -4.057 7.866 1.00 18.27 ? 54 ILE B CD1 1 +ATOM 1209 N N . LYS B 1 55 ? -3.078 -4.115 3.207 1.00 19.43 ? 55 LYS B N 1 +ATOM 1210 C CA . LYS B 1 55 ? -4.276 -3.429 2.738 1.00 21.38 ? 55 LYS B CA 1 +ATOM 1211 C C . LYS B 1 55 ? -5.268 -3.384 3.886 1.00 20.06 ? 55 LYS B C 1 +ATOM 1212 O O . LYS B 1 55 ? -5.535 -4.400 4.520 1.00 21.79 ? 55 LYS B O 1 +ATOM 1213 C CB . LYS B 1 55 ? -4.875 -4.187 1.548 1.00 25.32 ? 55 LYS B CB 1 +ATOM 1214 C CG . LYS B 1 55 ? -5.967 -3.445 0.772 1.00 32.62 ? 55 LYS B CG 1 +ATOM 1215 C CD . LYS B 1 55 ? -7.172 -3.103 1.647 1.00 38.56 ? 55 LYS B CD 1 +ATOM 1216 C CE . LYS B 1 55 ? -8.330 -2.499 0.855 1.00 40.99 ? 55 LYS B CE 1 +ATOM 1217 N NZ . LYS B 1 55 ? -9.427 -3.482 0.577 1.00 40.16 ? 55 LYS B NZ 1 +ATOM 1218 N N . VAL B 1 56 ? -5.815 -2.209 4.160 1.00 19.66 ? 56 VAL B N 1 +ATOM 1219 C CA . VAL B 1 56 ? -6.779 -2.081 5.244 1.00 21.91 ? 56 VAL B CA 1 +ATOM 1220 C C . VAL B 1 56 ? -8.000 -1.261 4.854 1.00 23.72 ? 56 VAL B C 1 +ATOM 1221 O O . VAL B 1 56 ? -8.029 -0.627 3.802 1.00 22.91 ? 56 VAL B O 1 +ATOM 1222 C CB . VAL B 1 56 ? -6.130 -1.441 6.494 1.00 21.49 ? 56 VAL B CB 1 +ATOM 1223 C CG1 . VAL B 1 56 ? -5.057 -2.371 7.062 1.00 21.68 ? 56 VAL B CG1 1 +ATOM 1224 C CG2 . VAL B 1 56 ? -5.536 -0.102 6.132 1.00 17.91 ? 56 VAL B CG2 1 +ATOM 1225 N N . ARG B 1 57 ? -9.016 -1.304 5.708 1.00 25.20 ? 57 ARG B N 1 +ATOM 1226 C CA . ARG B 1 57 ? -10.245 -0.555 5.489 1.00 26.11 ? 57 ARG B CA 1 +ATOM 1227 C C . ARG B 1 57 ? -10.204 0.636 6.419 1.00 24.27 ? 57 ARG B C 1 +ATOM 1228 O O . ARG B 1 57 ? -9.997 0.479 7.617 1.00 26.18 ? 57 ARG B O 1 +ATOM 1229 C CB . ARG B 1 57 ? -11.471 -1.399 5.834 1.00 29.06 ? 57 ARG B CB 1 +ATOM 1230 C CG . ARG B 1 57 ? -11.614 -2.680 5.042 1.00 34.02 ? 57 ARG B CG 1 +ATOM 1231 C CD . ARG B 1 57 ? -12.989 -3.272 5.279 1.00 39.08 ? 57 ARG B CD 1 +ATOM 1232 N NE . ARG B 1 57 ? -13.114 -4.632 4.768 1.00 43.69 ? 57 ARG B NE 1 +ATOM 1233 C CZ . ARG B 1 57 ? -14.230 -5.350 4.835 1.00 46.84 ? 57 ARG B CZ 1 +ATOM 1234 N NH1 . ARG B 1 57 ? -15.321 -4.833 5.386 1.00 47.80 ? 57 ARG B NH1 1 +ATOM 1235 N NH2 . ARG B 1 57 ? -14.250 -6.587 4.359 1.00 50.14 ? 57 ARG B NH2 1 +ATOM 1236 N N . GLN B 1 58 ? -10.406 1.827 5.876 1.00 23.87 ? 58 GLN B N 1 +ATOM 1237 C CA . GLN B 1 58 ? -10.380 3.024 6.696 1.00 23.20 ? 58 GLN B CA 1 +ATOM 1238 C C . GLN B 1 58 ? -11.774 3.537 7.062 1.00 24.47 ? 58 GLN B C 1 +ATOM 1239 O O . GLN B 1 58 ? -12.576 3.870 6.185 1.00 24.14 ? 58 GLN B O 1 +ATOM 1240 C CB . GLN B 1 58 ? -9.603 4.127 5.977 1.00 23.49 ? 58 GLN B CB 1 +ATOM 1241 C CG . GLN B 1 58 ? -9.577 5.446 6.724 1.00 25.97 ? 58 GLN B CG 1 +ATOM 1242 C CD . GLN B 1 58 ? -8.748 6.490 6.021 1.00 28.25 ? 58 GLN B CD 1 +ATOM 1243 O OE1 . GLN B 1 58 ? -7.559 6.291 5.777 1.00 30.43 ? 58 GLN B OE1 1 +ATOM 1244 N NE2 . GLN B 1 58 ? -9.370 7.617 5.691 1.00 31.35 ? 58 GLN B NE2 1 +ATOM 1245 N N . TYR B 1 59 ? -12.065 3.579 8.357 1.00 23.77 ? 59 TYR B N 1 +ATOM 1246 C CA . TYR B 1 59 ? -13.342 4.102 8.827 1.00 26.10 ? 59 TYR B CA 1 +ATOM 1247 C C . TYR B 1 59 ? -13.066 5.464 9.439 1.00 28.11 ? 59 TYR B C 1 +ATOM 1248 O O . TYR B 1 59 ? -12.214 5.599 10.317 1.00 26.34 ? 59 TYR B O 1 +ATOM 1249 C CB . TYR B 1 59 ? -13.970 3.191 9.881 1.00 26.32 ? 59 TYR B CB 1 +ATOM 1250 C CG . TYR B 1 59 ? -14.513 1.900 9.332 1.00 26.77 ? 59 TYR B CG 1 +ATOM 1251 C CD1 . TYR B 1 59 ? -13.677 0.806 9.118 1.00 26.12 ? 59 TYR B CD1 1 +ATOM 1252 C CD2 . TYR B 1 59 ? -15.868 1.769 9.023 1.00 27.86 ? 59 TYR B CD2 1 +ATOM 1253 C CE1 . TYR B 1 59 ? -14.173 -0.389 8.616 1.00 26.67 ? 59 TYR B CE1 1 +ATOM 1254 C CE2 . TYR B 1 59 ? -16.377 0.576 8.516 1.00 28.00 ? 59 TYR B CE2 1 +ATOM 1255 C CZ . TYR B 1 59 ? -15.522 -0.498 8.317 1.00 27.54 ? 59 TYR B CZ 1 +ATOM 1256 O OH . TYR B 1 59 ? -16.011 -1.680 7.825 1.00 29.69 ? 59 TYR B OH 1 +ATOM 1257 N N . ASP B 1 60 ? -13.784 6.480 8.980 1.00 30.36 ? 60 ASP B N 1 +ATOM 1258 C CA . ASP B 1 60 ? -13.563 7.817 9.500 1.00 31.29 ? 60 ASP B CA 1 +ATOM 1259 C C . ASP B 1 60 ? -14.474 8.186 10.662 1.00 29.54 ? 60 ASP B C 1 +ATOM 1260 O O . ASP B 1 60 ? -15.543 7.606 10.834 1.00 25.38 ? 60 ASP B O 1 +ATOM 1261 C CB . ASP B 1 60 ? -13.715 8.839 8.373 1.00 33.91 ? 60 ASP B CB 1 +ATOM 1262 C CG . ASP B 1 60 ? -12.658 8.672 7.300 1.00 39.64 ? 60 ASP B CG 1 +ATOM 1263 O OD1 . ASP B 1 60 ? -11.449 8.763 7.621 1.00 41.56 ? 60 ASP B OD1 1 +ATOM 1264 O OD2 . ASP B 1 60 ? -13.034 8.444 6.133 1.00 44.02 ? 60 ASP B OD2 1 +ATOM 1265 N N . GLN B 1 61 ? -14.009 9.134 11.469 1.00 29.91 ? 61 GLN B N 1 +ATOM 1266 C CA . GLN B 1 61 ? -14.762 9.652 12.598 1.00 31.13 ? 61 GLN B CA 1 +ATOM 1267 C C . GLN B 1 61 ? -15.499 8.613 13.448 1.00 30.93 ? 61 GLN B C 1 +ATOM 1268 O O . GLN B 1 61 ? -16.713 8.703 13.657 1.00 29.64 ? 61 GLN B O 1 +ATOM 1269 C CB . GLN B 1 61 ? -15.761 10.697 12.101 1.00 32.12 ? 61 GLN B CB 1 +ATOM 1270 C CG . GLN B 1 61 ? -15.518 12.115 12.594 1.00 35.83 ? 61 GLN B CG 1 +ATOM 1271 C CD . GLN B 1 61 ? -16.695 13.041 12.293 1.00 40.25 ? 61 GLN B CD 1 +ATOM 1272 O OE1 . GLN B 1 61 ? -16.746 14.182 12.766 1.00 41.92 ? 61 GLN B OE1 1 +ATOM 1273 N NE2 . GLN B 1 61 ? -17.646 12.550 11.500 1.00 41.00 ? 61 GLN B NE2 1 +ATOM 1274 N N . ILE B 1 62 ? -14.759 7.629 13.951 1.00 30.59 ? 62 ILE B N 1 +ATOM 1275 C CA . ILE B 1 62 ? -15.342 6.578 14.791 1.00 29.81 ? 62 ILE B CA 1 +ATOM 1276 C C . ILE B 1 62 ? -15.103 6.920 16.260 1.00 29.60 ? 62 ILE B C 1 +ATOM 1277 O O . ILE B 1 62 ? -13.998 7.316 16.664 1.00 26.49 ? 62 ILE B O 1 +ATOM 1278 C CB . ILE B 1 62 ? -14.722 5.193 14.491 1.00 31.10 ? 62 ILE B CB 1 +ATOM 1279 C CG1 . ILE B 1 62 ? -14.957 4.815 13.004 1.00 32.29 ? 62 ILE B CG1 1 +ATOM 1280 C CG2 . ILE B 1 62 ? -15.298 4.122 15.411 1.00 29.53 ? 62 ILE B CG2 1 +ATOM 1281 C CD1 . ILE B 1 62 ? -16.415 4.688 12.602 1.00 30.88 ? 62 ILE B CD1 1 +ATOM 1282 N N . PRO B 1 63 ? -16.163 6.811 17.075 1.00 28.52 ? 63 PRO B N 1 +ATOM 1283 C CA . PRO B 1 63 ? -16.068 7.107 18.504 1.00 27.14 ? 63 PRO B CA 1 +ATOM 1284 C C . PRO B 1 63 ? -15.465 5.888 19.185 1.00 26.94 ? 63 PRO B C 1 +ATOM 1285 O O . PRO B 1 63 ? -15.804 4.752 18.879 1.00 26.15 ? 63 PRO B O 1 +ATOM 1286 C CB . PRO B 1 63 ? -17.517 7.387 18.903 1.00 28.20 ? 63 PRO B CB 1 +ATOM 1287 C CG . PRO B 1 63 ? -18.158 7.836 17.595 1.00 29.21 ? 63 PRO B CG 1 +ATOM 1288 C CD . PRO B 1 63 ? -17.565 6.852 16.630 1.00 28.38 ? 63 PRO B CD 1 +ATOM 1289 N N . ILE B 1 64 ? -14.526 6.125 20.087 1.00 27.14 ? 64 ILE B N 1 +ATOM 1290 C CA . ILE B 1 64 ? -13.866 5.024 20.764 1.00 27.70 ? 64 ILE B CA 1 +ATOM 1291 C C . ILE B 1 64 ? -13.357 5.432 22.128 1.00 28.49 ? 64 ILE B C 1 +ATOM 1292 O O . ILE B 1 64 ? -12.662 6.442 22.286 1.00 28.14 ? 64 ILE B O 1 +ATOM 1293 C CB . ILE B 1 64 ? -12.715 4.444 19.874 1.00 27.24 ? 64 ILE B CB 1 +ATOM 1294 C CG1 . ILE B 1 64 ? -12.006 3.319 20.612 1.00 27.25 ? 64 ILE B CG1 1 +ATOM 1295 C CG2 . ILE B 1 64 ? -11.730 5.534 19.480 1.00 28.67 ? 64 ILE B CG2 1 +ATOM 1296 C CD1 . ILE B 1 64 ? -10.939 2.652 19.753 1.00 27.26 ? 64 ILE B CD1 1 +ATOM 1297 N N . GLU B 1 65 ? -13.737 4.641 23.118 1.00 27.00 ? 65 GLU B N 1 +ATOM 1298 C CA . GLU B 1 65 ? -13.335 4.917 24.469 1.00 25.94 ? 65 GLU B CA 1 +ATOM 1299 C C . GLU B 1 65 ? -12.068 4.120 24.745 1.00 24.08 ? 65 GLU B C 1 +ATOM 1300 O O . GLU B 1 65 ? -12.031 2.886 24.603 1.00 23.08 ? 65 GLU B O 1 +ATOM 1301 C CB . GLU B 1 65 ? -14.437 4.510 25.443 1.00 29.14 ? 65 GLU B CB 1 +ATOM 1302 C CG . GLU B 1 65 ? -14.137 4.832 26.868 1.00 32.65 ? 65 GLU B CG 1 +ATOM 1303 C CD . GLU B 1 65 ? -15.273 4.450 27.797 1.00 35.76 ? 65 GLU B CD 1 +ATOM 1304 O OE1 . GLU B 1 65 ? -16.387 4.959 27.594 1.00 33.96 ? 65 GLU B OE1 1 +ATOM 1305 O OE2 . GLU B 1 65 ? -15.036 3.653 28.719 1.00 39.33 ? 65 GLU B OE2 1 +ATOM 1306 N N . ILE B 1 66 ? -11.018 4.836 25.116 1.00 20.33 ? 66 ILE B N 1 +ATOM 1307 C CA . ILE B 1 66 ? -9.746 4.201 25.385 1.00 20.15 ? 66 ILE B CA 1 +ATOM 1308 C C . ILE B 1 66 ? -9.428 4.327 26.863 1.00 19.74 ? 66 ILE B C 1 +ATOM 1309 O O . ILE B 1 66 ? -9.085 5.408 27.352 1.00 20.64 ? 66 ILE B O 1 +ATOM 1310 C CB . ILE B 1 66 ? -8.615 4.861 24.560 1.00 18.70 ? 66 ILE B CB 1 +ATOM 1311 C CG1 . ILE B 1 66 ? -8.943 4.763 23.072 1.00 20.20 ? 66 ILE B CG1 1 +ATOM 1312 C CG2 . ILE B 1 66 ? -7.289 4.190 24.863 1.00 13.98 ? 66 ILE B CG2 1 +ATOM 1313 C CD1 . ILE B 1 66 ? -8.010 5.559 22.181 1.00 22.95 ? 66 ILE B CD1 1 +ATOM 1314 N N . CYS B 1 67 ? -9.552 3.219 27.581 1.00 20.13 ? 67 CYS B N 1 +ATOM 1315 C CA . CYS B 1 67 ? -9.267 3.215 29.007 1.00 23.18 ? 67 CYS B CA 1 +ATOM 1316 C C . CYS B 1 67 ? -9.978 4.366 29.718 1.00 24.57 ? 67 CYS B C 1 +ATOM 1317 O O . CYS B 1 67 ? -9.369 5.105 30.490 1.00 23.87 ? 67 CYS B O 1 +ATOM 1318 C CB . CYS B 1 67 ? -7.762 3.333 29.219 1.00 25.30 ? 67 CYS B CB 1 +ATOM 1319 S SG . CYS B 1 67 ? -7.232 2.938 30.870 1.00 33.07 ? 67 CYS B SG 1 +ATOM 1320 N N . GLY B 1 68 ? -11.266 4.527 29.440 1.00 25.93 ? 68 GLY B N 1 +ATOM 1321 C CA . GLY B 1 68 ? -12.025 5.585 30.078 1.00 27.20 ? 68 GLY B CA 1 +ATOM 1322 C C . GLY B 1 68 ? -11.997 6.945 29.401 1.00 28.90 ? 68 GLY B C 1 +ATOM 1323 O O . GLY B 1 68 ? -12.871 7.773 29.665 1.00 30.55 ? 68 GLY B O 1 +ATOM 1324 N N . HIS B 1 69 ? -11.013 7.197 28.540 1.00 26.57 ? 69 HIS B N 1 +ATOM 1325 C CA . HIS B 1 69 ? -10.935 8.489 27.859 1.00 25.20 ? 69 HIS B CA 1 +ATOM 1326 C C . HIS B 1 69 ? -11.573 8.449 26.482 1.00 25.72 ? 69 HIS B C 1 +ATOM 1327 O O . HIS B 1 69 ? -11.426 7.474 25.750 1.00 27.22 ? 69 HIS B O 1 +ATOM 1328 C CB . HIS B 1 69 ? -9.488 8.950 27.744 1.00 23.23 ? 69 HIS B CB 1 +ATOM 1329 C CG . HIS B 1 69 ? -8.900 9.399 29.042 1.00 23.11 ? 69 HIS B CG 1 +ATOM 1330 N ND1 . HIS B 1 69 ? -8.630 8.529 30.077 1.00 23.23 ? 69 HIS B ND1 1 +ATOM 1331 C CD2 . HIS B 1 69 ? -8.547 10.629 29.482 1.00 22.29 ? 69 HIS B CD2 1 +ATOM 1332 C CE1 . HIS B 1 69 ? -8.135 9.204 31.098 1.00 23.02 ? 69 HIS B CE1 1 +ATOM 1333 N NE2 . HIS B 1 69 ? -8.073 10.481 30.763 1.00 22.64 ? 69 HIS B NE2 1 +ATOM 1334 N N . LYS B 1 70 ? -12.260 9.524 26.117 1.00 26.89 ? 70 LYS B N 1 +ATOM 1335 C CA . LYS B 1 70 ? -12.948 9.561 24.834 1.00 27.11 ? 70 LYS B CA 1 +ATOM 1336 C C . LYS B 1 70 ? -12.203 10.214 23.674 1.00 25.24 ? 70 LYS B C 1 +ATOM 1337 O O . LYS B 1 70 ? -11.602 11.278 23.811 1.00 25.37 ? 70 LYS B O 1 +ATOM 1338 C CB . LYS B 1 70 ? -14.316 10.230 24.999 1.00 28.96 ? 70 LYS B CB 1 +ATOM 1339 C CG . LYS B 1 70 ? -15.203 10.092 23.776 1.00 33.52 ? 70 LYS B CG 1 +ATOM 1340 C CD . LYS B 1 70 ? -15.488 8.625 23.482 1.00 37.77 ? 70 LYS B CD 1 +ATOM 1341 C CE . LYS B 1 70 ? -16.168 8.450 22.136 1.00 40.22 ? 70 LYS B CE 1 +ATOM 1342 N NZ . LYS B 1 70 ? -17.461 9.183 22.073 0.00 39.62 ? 70 LYS B NZ 1 +ATOM 1343 N N . ALA B 1 71 ? -12.262 9.552 22.525 1.00 23.32 ? 71 ALA B N 1 +ATOM 1344 C CA . ALA B 1 71 ? -11.633 10.034 21.307 1.00 22.26 ? 71 ALA B CA 1 +ATOM 1345 C C . ALA B 1 71 ? -12.570 9.749 20.134 1.00 22.40 ? 71 ALA B C 1 +ATOM 1346 O O . ALA B 1 71 ? -13.434 8.872 20.218 1.00 21.56 ? 71 ALA B O 1 +ATOM 1347 C CB . ALA B 1 71 ? -10.295 9.333 21.092 1.00 19.86 ? 71 ALA B CB 1 +ATOM 1348 N N . ILE B 1 72 ? -12.412 10.514 19.057 1.00 22.10 ? 72 ILE B N 1 +ATOM 1349 C CA . ILE B 1 72 ? -13.208 10.332 17.845 1.00 22.96 ? 72 ILE B CA 1 +ATOM 1350 C C . ILE B 1 72 ? -12.290 10.600 16.658 1.00 22.15 ? 72 ILE B C 1 +ATOM 1351 O O . ILE B 1 72 ? -11.914 11.745 16.394 1.00 23.47 ? 72 ILE B O 1 +ATOM 1352 C CB . ILE B 1 72 ? -14.412 11.314 17.759 1.00 22.53 ? 72 ILE B CB 1 +ATOM 1353 C CG1 . ILE B 1 72 ? -15.329 11.150 18.973 1.00 23.04 ? 72 ILE B CG1 1 +ATOM 1354 C CG2 . ILE B 1 72 ? -15.217 11.028 16.493 1.00 18.83 ? 72 ILE B CG2 1 +ATOM 1355 C CD1 . ILE B 1 72 ? -16.543 12.061 18.943 1.00 22.79 ? 72 ILE B CD1 1 +ATOM 1356 N N . GLY B 1 73 ? -11.919 9.544 15.948 1.00 20.65 ? 73 GLY B N 1 +ATOM 1357 C CA . GLY B 1 73 ? -11.034 9.730 14.819 1.00 20.23 ? 73 GLY B CA 1 +ATOM 1358 C C . GLY B 1 73 ? -11.028 8.564 13.858 1.00 19.66 ? 73 GLY B C 1 +ATOM 1359 O O . GLY B 1 73 ? -11.890 7.689 13.921 1.00 21.36 ? 73 GLY B O 1 +ATOM 1360 N N . THR B 1 74 ? -10.045 8.566 12.962 1.00 20.24 ? 74 THR B N 1 +ATOM 1361 C CA . THR B 1 74 ? -9.887 7.522 11.962 1.00 20.93 ? 74 THR B CA 1 +ATOM 1362 C C . THR B 1 74 ? -9.453 6.207 12.590 1.00 20.48 ? 74 THR B C 1 +ATOM 1363 O O . THR B 1 74 ? -8.598 6.169 13.472 1.00 20.23 ? 74 THR B O 1 +ATOM 1364 C CB . THR B 1 74 ? -8.837 7.917 10.925 1.00 22.16 ? 74 THR B CB 1 +ATOM 1365 O OG1 . THR B 1 74 ? -9.251 9.122 10.280 1.00 24.02 ? 74 THR B OG1 1 +ATOM 1366 C CG2 . THR B 1 74 ? -8.673 6.820 9.878 1.00 23.22 ? 74 THR B CG2 1 +ATOM 1367 N N . VAL B 1 75 ? -10.047 5.127 12.112 1.00 20.49 ? 75 VAL B N 1 +ATOM 1368 C CA . VAL B 1 75 ? -9.738 3.801 12.603 1.00 19.66 ? 75 VAL B CA 1 +ATOM 1369 C C . VAL B 1 75 ? -9.551 2.889 11.402 1.00 18.54 ? 75 VAL B C 1 +ATOM 1370 O O . VAL B 1 75 ? -10.400 2.830 10.511 1.00 17.86 ? 75 VAL B O 1 +ATOM 1371 C CB . VAL B 1 75 ? -10.887 3.258 13.502 1.00 21.12 ? 75 VAL B CB 1 +ATOM 1372 C CG1 . VAL B 1 75 ? -10.664 1.783 13.826 1.00 21.27 ? 75 VAL B CG1 1 +ATOM 1373 C CG2 . VAL B 1 75 ? -10.956 4.069 14.785 1.00 19.06 ? 75 VAL B CG2 1 +ATOM 1374 N N . LEU B 1 76 ? -8.424 2.193 11.369 1.00 17.64 ? 76 LEU B N 1 +ATOM 1375 C CA . LEU B 1 76 ? -8.158 1.272 10.278 1.00 16.45 ? 76 LEU B CA 1 +ATOM 1376 C C . LEU B 1 76 ? -8.431 -0.147 10.789 1.00 17.51 ? 76 LEU B C 1 +ATOM 1377 O O . LEU B 1 76 ? -8.191 -0.447 11.961 1.00 15.54 ? 76 LEU B O 1 +ATOM 1378 C CB . LEU B 1 76 ? -6.706 1.414 9.817 1.00 15.64 ? 76 LEU B CB 1 +ATOM 1379 C CG . LEU B 1 76 ? -6.293 2.850 9.467 1.00 15.73 ? 76 LEU B CG 1 +ATOM 1380 C CD1 . LEU B 1 76 ? -4.818 2.887 9.125 1.00 13.77 ? 76 LEU B CD1 1 +ATOM 1381 C CD2 . LEU B 1 76 ? -7.130 3.367 8.299 1.00 15.82 ? 76 LEU B CD2 1 +ATOM 1382 N N . VAL B 1 77 ? -8.952 -1.003 9.914 1.00 17.06 ? 77 VAL B N 1 +ATOM 1383 C CA . VAL B 1 77 ? -9.249 -2.383 10.266 1.00 19.16 ? 77 VAL B CA 1 +ATOM 1384 C C . VAL B 1 77 ? -8.655 -3.281 9.197 1.00 21.00 ? 77 VAL B C 1 +ATOM 1385 O O . VAL B 1 77 ? -8.915 -3.095 8.011 1.00 20.30 ? 77 VAL B O 1 +ATOM 1386 C CB . VAL B 1 77 ? -10.771 -2.635 10.345 1.00 19.09 ? 77 VAL B CB 1 +ATOM 1387 C CG1 . VAL B 1 77 ? -11.050 -4.116 10.600 1.00 16.88 ? 77 VAL B CG1 1 +ATOM 1388 C CG2 . VAL B 1 77 ? -11.369 -1.793 11.455 1.00 19.89 ? 77 VAL B CG2 1 +ATOM 1389 N N . GLY B 1 78 ? -7.856 -4.252 9.625 1.00 21.43 ? 78 GLY B N 1 +ATOM 1390 C CA . GLY B 1 78 ? -7.229 -5.153 8.681 1.00 21.89 ? 78 GLY B CA 1 +ATOM 1391 C C . GLY B 1 78 ? -6.459 -6.281 9.341 1.00 22.57 ? 78 GLY B C 1 +ATOM 1392 O O . GLY B 1 78 ? -6.513 -6.456 10.563 1.00 20.31 ? 78 GLY B O 1 +ATOM 1393 N N . PRO B 1 79 ? -5.719 -7.065 8.546 1.00 22.67 ? 79 PRO B N 1 +ATOM 1394 C CA . PRO B 1 79 ? -4.942 -8.187 9.068 1.00 24.59 ? 79 PRO B CA 1 +ATOM 1395 C C . PRO B 1 79 ? -3.719 -7.813 9.901 1.00 25.75 ? 79 PRO B C 1 +ATOM 1396 O O . PRO B 1 79 ? -2.585 -7.893 9.434 1.00 27.63 ? 79 PRO B O 1 +ATOM 1397 C CB . PRO B 1 79 ? -4.576 -8.952 7.802 1.00 21.38 ? 79 PRO B CB 1 +ATOM 1398 C CG . PRO B 1 79 ? -4.331 -7.839 6.836 1.00 21.68 ? 79 PRO B CG 1 +ATOM 1399 C CD . PRO B 1 79 ? -5.547 -6.957 7.085 1.00 23.74 ? 79 PRO B CD 1 +ATOM 1400 N N . THR B 1 80 ? -3.964 -7.410 11.142 1.00 28.39 ? 80 THR B N 1 +ATOM 1401 C CA . THR B 1 80 ? -2.901 -7.058 12.076 1.00 29.03 ? 80 THR B CA 1 +ATOM 1402 C C . THR B 1 80 ? -2.934 -8.090 13.209 1.00 30.70 ? 80 THR B C 1 +ATOM 1403 O O . THR B 1 80 ? -4.001 -8.574 13.591 1.00 33.82 ? 80 THR B O 1 +ATOM 1404 C CB . THR B 1 80 ? -3.104 -5.627 12.649 1.00 28.50 ? 80 THR B CB 1 +ATOM 1405 O OG1 . THR B 1 80 ? -2.120 -5.374 13.660 1.00 28.75 ? 80 THR B OG1 1 +ATOM 1406 C CG2 . THR B 1 80 ? -4.501 -5.467 13.244 1.00 25.91 ? 80 THR B CG2 1 +ATOM 1407 N N . PRO B 1 81 ? -1.764 -8.451 13.753 1.00 32.56 ? 81 PRO B N 1 +ATOM 1408 C CA . PRO B 1 81 ? -1.635 -9.430 14.838 1.00 32.29 ? 81 PRO B CA 1 +ATOM 1409 C C . PRO B 1 81 ? -2.298 -9.005 16.132 1.00 31.81 ? 81 PRO B C 1 +ATOM 1410 O O . PRO B 1 81 ? -2.668 -9.845 16.955 1.00 33.90 ? 81 PRO B O 1 +ATOM 1411 C CB . PRO B 1 81 ? -0.123 -9.556 15.013 1.00 32.49 ? 81 PRO B CB 1 +ATOM 1412 C CG . PRO B 1 81 ? 0.412 -9.182 13.666 1.00 35.37 ? 81 PRO B CG 1 +ATOM 1413 C CD . PRO B 1 81 ? -0.432 -7.991 13.329 1.00 34.75 ? 81 PRO B CD 1 +ATOM 1414 N N . THR B 1 82 ? -2.447 -7.695 16.302 1.00 29.74 ? 82 THR B N 1 +ATOM 1415 C CA . THR B 1 82 ? -3.022 -7.153 17.518 1.00 27.97 ? 82 THR B CA 1 +ATOM 1416 C C . THR B 1 82 ? -3.577 -5.745 17.288 1.00 24.89 ? 82 THR B C 1 +ATOM 1417 O O . THR B 1 82 ? -3.159 -5.042 16.373 1.00 25.36 ? 82 THR B O 1 +ATOM 1418 C CB . THR B 1 82 ? -1.938 -7.115 18.621 1.00 28.90 ? 82 THR B CB 1 +ATOM 1419 O OG1 . THR B 1 82 ? -2.491 -6.592 19.834 1.00 32.50 ? 82 THR B OG1 1 +ATOM 1420 C CG2 . THR B 1 82 ? -0.754 -6.251 18.174 1.00 29.02 ? 82 THR B CG2 1 +ATOM 1421 N N . ASN B 1 83 ? -4.527 -5.343 18.120 1.00 22.30 ? 83 ASN B N 1 +ATOM 1422 C CA . ASN B 1 83 ? -5.122 -4.019 18.005 1.00 19.85 ? 83 ASN B CA 1 +ATOM 1423 C C . ASN B 1 83 ? -4.103 -2.968 18.450 1.00 19.07 ? 83 ASN B C 1 +ATOM 1424 O O . ASN B 1 83 ? -3.470 -3.109 19.501 1.00 18.73 ? 83 ASN B O 1 +ATOM 1425 C CB . ASN B 1 83 ? -6.382 -3.942 18.865 1.00 17.72 ? 83 ASN B CB 1 +ATOM 1426 C CG . ASN B 1 83 ? -7.405 -4.995 18.485 1.00 16.93 ? 83 ASN B CG 1 +ATOM 1427 O OD1 . ASN B 1 83 ? -7.741 -5.148 17.307 1.00 18.16 ? 83 ASN B OD1 1 +ATOM 1428 N ND2 . ASN B 1 83 ? -7.909 -5.723 19.478 1.00 13.55 ? 83 ASN B ND2 1 +ATOM 1429 N N 1 VAL B 1 84 ? -3.952 -1.920 17.646 0.50 17.27 ? 84 VAL B N 1 +ATOM 1430 N N 2 VAL B 1 84 ? -3.937 -1.919 17.651 0.50 17.69 ? 84 VAL B N 1 +ATOM 1431 C CA 1 VAL B 1 84 ? -2.994 -0.861 17.937 0.50 16.93 ? 84 VAL B CA 1 +ATOM 1432 C CA 2 VAL B 1 84 ? -2.989 -0.870 17.996 0.50 17.70 ? 84 VAL B CA 1 +ATOM 1433 C C 1 VAL B 1 84 ? -3.619 0.533 17.942 0.50 17.35 ? 84 VAL B C 1 +ATOM 1434 C C 2 VAL B 1 84 ? -3.612 0.519 17.954 0.50 17.79 ? 84 VAL B C 1 +ATOM 1435 O O 1 VAL B 1 84 ? -4.261 0.939 16.972 0.50 18.49 ? 84 VAL B O 1 +ATOM 1436 O O 2 VAL B 1 84 ? -4.242 0.906 16.969 0.50 18.92 ? 84 VAL B O 1 +ATOM 1437 C CB 1 VAL B 1 84 ? -1.838 -0.886 16.901 0.50 17.13 ? 84 VAL B CB 1 +ATOM 1438 C CB 2 VAL B 1 84 ? -1.755 -0.892 17.059 0.50 18.63 ? 84 VAL B CB 1 +ATOM 1439 C CG1 1 VAL B 1 84 ? -0.951 0.334 17.061 0.50 15.22 ? 84 VAL B CG1 1 +ATOM 1440 C CG1 2 VAL B 1 84 ? -0.969 -2.183 17.264 0.50 17.28 ? 84 VAL B CG1 1 +ATOM 1441 C CG2 1 VAL B 1 84 ? -1.018 -2.163 17.068 0.50 16.21 ? 84 VAL B CG2 1 +ATOM 1442 C CG2 2 VAL B 1 84 ? -2.195 -0.766 15.612 0.50 18.59 ? 84 VAL B CG2 1 +ATOM 1443 N N . ILE B 1 85 ? -3.435 1.260 19.040 1.00 16.28 ? 85 ILE B N 1 +ATOM 1444 C CA . ILE B 1 85 ? -3.954 2.615 19.146 1.00 15.34 ? 85 ILE B CA 1 +ATOM 1445 C C . ILE B 1 85 ? -2.742 3.483 18.818 1.00 16.49 ? 85 ILE B C 1 +ATOM 1446 O O . ILE B 1 85 ? -1.755 3.481 19.557 1.00 17.67 ? 85 ILE B O 1 +ATOM 1447 C CB . ILE B 1 85 ? -4.425 2.933 20.573 1.00 14.57 ? 85 ILE B CB 1 +ATOM 1448 C CG1 . ILE B 1 85 ? -5.483 1.919 21.009 1.00 15.95 ? 85 ILE B CG1 1 +ATOM 1449 C CG2 . ILE B 1 85 ? -4.962 4.353 20.638 1.00 13.86 ? 85 ILE B CG2 1 +ATOM 1450 C CD1 . ILE B 1 85 ? -6.723 1.916 20.142 1.00 15.32 ? 85 ILE B CD1 1 +ATOM 1451 N N . GLY B 1 86 ? -2.813 4.209 17.706 1.00 16.10 ? 86 GLY B N 1 +ATOM 1452 C CA . GLY B 1 86 ? -1.700 5.045 17.288 1.00 15.07 ? 86 GLY B CA 1 +ATOM 1453 C C . GLY B 1 86 ? -1.746 6.477 17.781 1.00 13.48 ? 86 GLY B C 1 +ATOM 1454 O O . GLY B 1 86 ? -2.602 6.838 18.593 1.00 10.90 ? 86 GLY B O 1 +ATOM 1455 N N . ARG B 1 87 ? -0.826 7.296 17.270 1.00 13.27 ? 87 ARG B N 1 +ATOM 1456 C CA . ARG B 1 87 ? -0.719 8.695 17.670 1.00 13.99 ? 87 ARG B CA 1 +ATOM 1457 C C . ARG B 1 87 ? -1.932 9.549 17.329 1.00 13.02 ? 87 ARG B C 1 +ATOM 1458 O O . ARG B 1 87 ? -2.198 10.539 18.005 1.00 15.32 ? 87 ARG B O 1 +ATOM 1459 C CB . ARG B 1 87 ? 0.545 9.331 17.069 1.00 14.43 ? 87 ARG B CB 1 +ATOM 1460 C CG . ARG B 1 87 ? 1.831 8.823 17.695 1.00 18.39 ? 87 ARG B CG 1 +ATOM 1461 C CD . ARG B 1 87 ? 3.077 9.541 17.170 1.00 19.32 ? 87 ARG B CD 1 +ATOM 1462 N NE . ARG B 1 87 ? 3.164 9.544 15.711 1.00 20.08 ? 87 ARG B NE 1 +ATOM 1463 C CZ . ARG B 1 87 ? 2.802 10.569 14.943 1.00 21.73 ? 87 ARG B CZ 1 +ATOM 1464 N NH1 . ARG B 1 87 ? 2.326 11.682 15.490 1.00 19.48 ? 87 ARG B NH1 1 +ATOM 1465 N NH2 . ARG B 1 87 ? 2.927 10.485 13.628 1.00 21.87 ? 87 ARG B NH2 1 +ATOM 1466 N N . ASN B 1 88 ? -2.668 9.180 16.288 1.00 14.06 ? 88 ASN B N 1 +ATOM 1467 C CA . ASN B 1 88 ? -3.837 9.957 15.926 1.00 13.44 ? 88 ASN B CA 1 +ATOM 1468 C C . ASN B 1 88 ? -4.855 9.987 17.081 1.00 14.59 ? 88 ASN B C 1 +ATOM 1469 O O . ASN B 1 88 ? -5.498 11.014 17.327 1.00 14.19 ? 88 ASN B O 1 +ATOM 1470 C CB . ASN B 1 88 ? -4.459 9.411 14.629 1.00 14.35 ? 88 ASN B CB 1 +ATOM 1471 C CG . ASN B 1 88 ? -5.090 8.037 14.797 1.00 17.45 ? 88 ASN B CG 1 +ATOM 1472 O OD1 . ASN B 1 88 ? -4.458 7.101 15.288 1.00 19.59 ? 88 ASN B OD1 1 +ATOM 1473 N ND2 . ASN B 1 88 ? -6.346 7.909 14.369 1.00 17.60 ? 88 ASN B ND2 1 +ATOM 1474 N N . LEU B 1 89 ? -4.988 8.883 17.810 1.00 11.79 ? 89 LEU B N 1 +ATOM 1475 C CA . LEU B 1 89 ? -5.923 8.859 18.935 1.00 13.75 ? 89 LEU B CA 1 +ATOM 1476 C C . LEU B 1 89 ? -5.237 9.181 20.270 1.00 15.45 ? 89 LEU B C 1 +ATOM 1477 O O . LEU B 1 89 ? -5.843 9.798 21.159 1.00 15.33 ? 89 LEU B O 1 +ATOM 1478 C CB . LEU B 1 89 ? -6.621 7.499 19.034 1.00 12.12 ? 89 LEU B CB 1 +ATOM 1479 C CG . LEU B 1 89 ? -7.433 7.096 17.804 1.00 15.71 ? 89 LEU B CG 1 +ATOM 1480 C CD1 . LEU B 1 89 ? -8.078 5.728 18.030 1.00 17.34 ? 89 LEU B CD1 1 +ATOM 1481 C CD2 . LEU B 1 89 ? -8.488 8.154 17.530 1.00 16.33 ? 89 LEU B CD2 1 +ATOM 1482 N N . LEU B 1 90 ? -3.979 8.766 20.405 1.00 13.32 ? 90 LEU B N 1 +ATOM 1483 C CA . LEU B 1 90 ? -3.219 9.010 21.625 1.00 14.76 ? 90 LEU B CA 1 +ATOM 1484 C C . LEU B 1 90 ? -3.157 10.495 21.969 1.00 15.86 ? 90 LEU B C 1 +ATOM 1485 O O . LEU B 1 90 ? -3.235 10.866 23.137 1.00 15.33 ? 90 LEU B O 1 +ATOM 1486 C CB . LEU B 1 90 ? -1.796 8.450 21.491 1.00 13.96 ? 90 LEU B CB 1 +ATOM 1487 C CG . LEU B 1 90 ? -1.618 6.925 21.487 1.00 14.08 ? 90 LEU B CG 1 +ATOM 1488 C CD1 . LEU B 1 90 ? -0.141 6.587 21.345 1.00 15.83 ? 90 LEU B CD1 1 +ATOM 1489 C CD2 . LEU B 1 90 ? -2.182 6.322 22.768 1.00 10.77 ? 90 LEU B CD2 1 +ATOM 1490 N N . THR B 1 91 ? -3.012 11.343 20.954 1.00 18.86 ? 91 THR B N 1 +ATOM 1491 C CA . THR B 1 91 ? -2.947 12.784 21.186 1.00 17.15 ? 91 THR B CA 1 +ATOM 1492 C C . THR B 1 91 ? -4.293 13.284 21.677 1.00 19.30 ? 91 THR B C 1 +ATOM 1493 O O . THR B 1 91 ? -4.357 14.189 22.506 1.00 20.39 ? 91 THR B O 1 +ATOM 1494 C CB . THR B 1 91 ? -2.583 13.564 19.906 1.00 16.60 ? 91 THR B CB 1 +ATOM 1495 O OG1 . THR B 1 91 ? -3.439 13.153 18.837 1.00 16.51 ? 91 THR B OG1 1 +ATOM 1496 C CG2 . THR B 1 91 ? -1.137 13.335 19.524 1.00 13.49 ? 91 THR B CG2 1 +ATOM 1497 N N . GLN B 1 92 ? -5.370 12.691 21.165 1.00 19.23 ? 92 GLN B N 1 +ATOM 1498 C CA . GLN B 1 92 ? -6.716 13.095 21.563 1.00 20.06 ? 92 GLN B CA 1 +ATOM 1499 C C . GLN B 1 92 ? -6.966 12.915 23.055 1.00 20.73 ? 92 GLN B C 1 +ATOM 1500 O O . GLN B 1 92 ? -7.768 13.643 23.647 1.00 19.61 ? 92 GLN B O 1 +ATOM 1501 C CB . GLN B 1 92 ? -7.774 12.325 20.760 1.00 19.44 ? 92 GLN B CB 1 +ATOM 1502 C CG . GLN B 1 92 ? -8.014 12.911 19.380 1.00 19.17 ? 92 GLN B CG 1 +ATOM 1503 C CD . GLN B 1 92 ? -9.221 12.317 18.688 1.00 19.41 ? 92 GLN B CD 1 +ATOM 1504 O OE1 . GLN B 1 92 ? -10.247 12.064 19.314 1.00 19.83 ? 92 GLN B OE1 1 +ATOM 1505 N NE2 . GLN B 1 92 ? -9.111 12.109 17.384 1.00 18.28 ? 92 GLN B NE2 1 +ATOM 1506 N N . ILE B 1 93 ? -6.274 11.954 23.663 1.00 21.12 ? 93 ILE B N 1 +ATOM 1507 C CA . ILE B 1 93 ? -6.433 11.704 25.088 1.00 21.81 ? 93 ILE B CA 1 +ATOM 1508 C C . ILE B 1 93 ? -5.300 12.321 25.906 1.00 23.47 ? 93 ILE B C 1 +ATOM 1509 O O . ILE B 1 93 ? -5.101 11.967 27.066 1.00 24.87 ? 93 ILE B O 1 +ATOM 1510 C CB . ILE B 1 93 ? -6.507 10.198 25.395 1.00 21.80 ? 93 ILE B CB 1 +ATOM 1511 C CG1 . ILE B 1 93 ? -5.177 9.520 25.050 1.00 21.06 ? 93 ILE B CG1 1 +ATOM 1512 C CG2 . ILE B 1 93 ? -7.647 9.569 24.602 1.00 22.39 ? 93 ILE B CG2 1 +ATOM 1513 C CD1 . ILE B 1 93 ? -5.071 8.085 25.555 1.00 19.77 ? 93 ILE B CD1 1 +ATOM 1514 N N . GLY B 1 94 ? -4.562 13.244 25.296 1.00 23.66 ? 94 GLY B N 1 +ATOM 1515 C CA . GLY B 1 94 ? -3.478 13.916 25.996 1.00 22.37 ? 94 GLY B CA 1 +ATOM 1516 C C . GLY B 1 94 ? -2.399 12.984 26.507 1.00 21.84 ? 94 GLY B C 1 +ATOM 1517 O O . GLY B 1 94 ? -1.889 13.149 27.615 1.00 21.08 ? 94 GLY B O 1 +ATOM 1518 N N . CYS B 1 95 ? -2.041 12.009 25.683 1.00 21.10 ? 95 CYS B N 1 +ATOM 1519 C CA . CYS B 1 95 ? -1.028 11.032 26.046 1.00 21.91 ? 95 CYS B CA 1 +ATOM 1520 C C . CYS B 1 95 ? 0.370 11.551 25.736 1.00 22.44 ? 95 CYS B C 1 +ATOM 1521 O O . CYS B 1 95 ? 0.603 12.113 24.664 1.00 23.28 ? 95 CYS B O 1 +ATOM 1522 C CB . CYS B 1 95 ? -1.277 9.736 25.279 1.00 22.26 ? 95 CYS B CB 1 +ATOM 1523 S SG . CYS B 1 95 ? -0.239 8.396 25.805 1.00 28.21 ? 95 CYS B SG 1 +ATOM 1524 N N . THR B 1 96 ? 1.297 11.379 26.678 1.00 20.66 ? 96 THR B N 1 +ATOM 1525 C CA . THR B 1 96 ? 2.677 11.814 26.467 1.00 21.60 ? 96 THR B CA 1 +ATOM 1526 C C . THR B 1 96 ? 3.683 10.786 26.961 1.00 22.04 ? 96 THR B C 1 +ATOM 1527 O O . THR B 1 96 ? 3.348 9.890 27.741 1.00 21.43 ? 96 THR B O 1 +ATOM 1528 C CB . THR B 1 96 ? 3.003 13.137 27.201 1.00 23.05 ? 96 THR B CB 1 +ATOM 1529 O OG1 . THR B 1 96 ? 2.788 12.968 28.608 1.00 22.43 ? 96 THR B OG1 1 +ATOM 1530 C CG2 . THR B 1 96 ? 2.146 14.280 26.667 1.00 23.25 ? 96 THR B CG2 1 +ATOM 1531 N N . LEU B 1 97 ? 4.919 10.930 26.494 1.00 20.77 ? 97 LEU B N 1 +ATOM 1532 C CA . LEU B 1 97 ? 6.009 10.059 26.900 1.00 20.18 ? 97 LEU B CA 1 +ATOM 1533 C C . LEU B 1 97 ? 6.820 10.832 27.923 1.00 19.86 ? 97 LEU B C 1 +ATOM 1534 O O . LEU B 1 97 ? 7.113 12.017 27.726 1.00 19.34 ? 97 LEU B O 1 +ATOM 1535 C CB . LEU B 1 97 ? 6.895 9.690 25.705 1.00 23.60 ? 97 LEU B CB 1 +ATOM 1536 C CG . LEU B 1 97 ? 6.480 8.493 24.847 1.00 25.91 ? 97 LEU B CG 1 +ATOM 1537 C CD1 . LEU B 1 97 ? 7.515 8.269 23.752 1.00 27.41 ? 97 LEU B CD1 1 +ATOM 1538 C CD2 . LEU B 1 97 ? 6.377 7.246 25.717 1.00 28.94 ? 97 LEU B CD2 1 +ATOM 1539 N N . ASN B 1 98 ? 7.185 10.167 29.015 1.00 17.84 ? 98 ASN B N 1 +ATOM 1540 C CA . ASN B 1 98 ? 7.943 10.826 30.070 1.00 19.74 ? 98 ASN B CA 1 +ATOM 1541 C C . ASN B 1 98 ? 9.060 9.977 30.670 1.00 20.38 ? 98 ASN B C 1 +ATOM 1542 O O . ASN B 1 98 ? 8.893 8.780 30.903 1.00 20.79 ? 98 ASN B O 1 +ATOM 1543 C CB . ASN B 1 98 ? 6.993 11.242 31.203 1.00 20.54 ? 98 ASN B CB 1 +ATOM 1544 C CG . ASN B 1 98 ? 5.893 12.184 30.736 1.00 23.72 ? 98 ASN B CG 1 +ATOM 1545 O OD1 . ASN B 1 98 ? 6.066 13.401 30.732 1.00 27.31 ? 98 ASN B OD1 1 +ATOM 1546 N ND2 . ASN B 1 98 ? 4.758 11.621 30.330 1.00 23.68 ? 98 ASN B ND2 1 +ATOM 1547 N N . PHE B 1 99 ? 10.203 10.609 30.900 1.00 20.53 ? 99 PHE B N 1 +ATOM 1548 C CA . PHE B 1 99 ? 11.332 9.960 31.551 1.00 24.90 ? 99 PHE B CA 1 +ATOM 1549 C C . PHE B 1 99 ? 12.312 11.040 31.998 1.00 26.19 ? 99 PHE B C 1 +ATOM 1550 O O . PHE B 1 99 ? 12.039 12.221 31.714 1.00 27.54 ? 99 PHE B O 1 +ATOM 1551 C CB . PHE B 1 99 ? 12.022 8.946 30.627 1.00 27.02 ? 99 PHE B CB 1 +ATOM 1552 C CG . PHE B 1 99 ? 12.609 9.540 29.387 1.00 28.46 ? 99 PHE B CG 1 +ATOM 1553 C CD1 . PHE B 1 99 ? 11.832 9.704 28.247 1.00 29.53 ? 99 PHE B CD1 1 +ATOM 1554 C CD2 . PHE B 1 99 ? 13.953 9.904 29.348 1.00 28.33 ? 99 PHE B CD2 1 +ATOM 1555 C CE1 . PHE B 1 99 ? 12.385 10.222 27.078 1.00 30.83 ? 99 PHE B CE1 1 +ATOM 1556 C CE2 . PHE B 1 99 ? 14.515 10.423 28.186 1.00 29.67 ? 99 PHE B CE2 1 +ATOM 1557 C CZ . PHE B 1 99 ? 13.729 10.582 27.046 1.00 30.38 ? 99 PHE B CZ 1 +ATOM 1558 O OXT . PHE B 1 99 ? 13.327 10.712 32.644 1.00 30.09 ? 99 PHE B OXT 1 +HETATM 1559 C C . ACT C 2 . ? 19.652 8.162 11.352 1.00 70.36 ? 500 ACT A C 1 +HETATM 1560 O O . ACT C 2 . ? 20.801 7.900 10.536 1.00 70.47 ? 500 ACT A O 1 +HETATM 1561 O OXT . ACT C 2 . ? 19.819 8.061 12.671 1.00 71.65 ? 500 ACT A OXT 1 +HETATM 1562 C CH3 . ACT C 2 . ? 18.419 8.832 10.772 1.00 70.05 ? 500 ACT A CH3 1 +HETATM 1563 C C . ACT D 2 . ? 17.301 -6.809 27.016 1.00 52.29 ? 501 ACT A C 1 +HETATM 1564 O O . ACT D 2 . ? 18.368 -6.325 27.839 1.00 54.05 ? 501 ACT A O 1 +HETATM 1565 O OXT . ACT D 2 . ? 17.531 -6.824 25.704 1.00 52.94 ? 501 ACT A OXT 1 +HETATM 1566 C CH3 . ACT D 2 . ? 16.141 -7.586 27.620 1.00 52.09 ? 501 ACT A CH3 1 +HETATM 1567 C C . ACT E 2 . ? 12.542 17.140 33.028 1.00 35.89 ? 502 ACT A C 1 +HETATM 1568 O O . ACT E 2 . ? 13.723 17.034 32.223 1.00 35.62 ? 502 ACT A O 1 +HETATM 1569 O OXT . ACT E 2 . ? 12.748 17.380 34.321 1.00 38.42 ? 502 ACT A OXT 1 +HETATM 1570 C CH3 . ACT E 2 . ? 11.191 17.441 32.395 1.00 35.69 ? 502 ACT A CH3 1 +HETATM 1571 C C . ACT F 2 . ? 6.539 13.403 11.494 1.00 69.27 ? 503 ACT A C 1 +HETATM 1572 O O . ACT F 2 . ? 5.683 12.825 10.501 1.00 70.91 ? 503 ACT A O 1 +HETATM 1573 O OXT . ACT F 2 . ? 5.925 13.866 12.582 1.00 68.94 ? 503 ACT A OXT 1 +HETATM 1574 C CH3 . ACT F 2 . ? 8.029 13.088 11.516 1.00 68.83 ? 503 ACT A CH3 1 +HETATM 1575 C C . ACT G 2 . ? 30.709 3.903 21.771 1.00 62.45 ? 506 ACT A C 1 +HETATM 1576 O O . ACT G 2 . ? 29.777 3.584 22.814 1.00 63.20 ? 506 ACT A O 1 +HETATM 1577 O OXT . ACT G 2 . ? 30.364 4.894 20.946 1.00 62.14 ? 506 ACT A OXT 1 +HETATM 1578 C CH3 . ACT G 2 . ? 31.837 2.944 21.410 1.00 61.41 ? 506 ACT A CH3 1 +HETATM 1579 C C . ACT H 2 . ? 27.269 0.438 8.100 1.00 60.48 ? 509 ACT A C 1 +HETATM 1580 O O . ACT H 2 . ? 26.459 -0.128 7.059 1.00 61.68 ? 509 ACT A O 1 +HETATM 1581 O OXT . ACT H 2 . ? 28.122 -0.395 8.695 1.00 59.62 ? 509 ACT A OXT 1 +HETATM 1582 C CH3 . ACT H 2 . ? 26.870 1.744 8.770 1.00 60.26 ? 509 ACT A CH3 1 +HETATM 1583 C C . ACT I 2 . ? -16.978 -8.885 14.360 1.00 36.62 ? 505 ACT B C 1 +HETATM 1584 O O . ACT I 2 . ? -16.592 -7.545 14.682 1.00 39.48 ? 505 ACT B O 1 +HETATM 1585 O OXT . ACT I 2 . ? -17.105 -9.711 15.398 1.00 38.60 ? 505 ACT B OXT 1 +HETATM 1586 C CH3 . ACT I 2 . ? -17.630 -9.203 13.029 1.00 36.23 ? 505 ACT B CH3 1 +HETATM 1587 C C . ACT J 2 . ? -7.287 11.545 12.290 1.00 33.52 ? 507 ACT B C 1 +HETATM 1588 O O . ACT J 2 . ? -8.040 10.872 13.309 1.00 30.94 ? 507 ACT B O 1 +HETATM 1589 O OXT . ACT J 2 . ? -6.863 10.796 11.271 1.00 35.46 ? 507 ACT B OXT 1 +HETATM 1590 C CH3 . ACT J 2 . ? -6.641 12.894 12.569 1.00 33.15 ? 507 ACT B CH3 1 +HETATM 1591 C C . ACT K 2 . ? -7.512 7.994 34.922 1.00 53.20 ? 508 ACT B C 1 +HETATM 1592 O O . ACT K 2 . ? -7.680 6.572 34.945 1.00 55.31 ? 508 ACT B O 1 +HETATM 1593 O OXT . ACT K 2 . ? -8.498 8.677 34.341 1.00 53.60 ? 508 ACT B OXT 1 +HETATM 1594 C CH3 . ACT K 2 . ? -6.559 8.677 35.887 1.00 53.53 ? 508 ACT B CH3 1 +HETATM 1595 N N1 . XN3 L 3 . ? 2.987 -5.221 16.433 1.00 32.07 ? 807 XN3 B N1 1 +HETATM 1596 C C1 . XN3 L 3 . ? 4.424 -5.136 15.883 1.00 28.53 ? 807 XN3 B C1 1 +HETATM 1597 C C2 . XN3 L 3 . ? 5.274 -4.003 16.455 1.00 25.38 ? 807 XN3 B C2 1 +HETATM 1598 C C3 . XN3 L 3 . ? 6.589 -4.107 15.780 1.00 25.92 ? 807 XN3 B C3 1 +HETATM 1599 O O1 . XN3 L 3 . ? 6.690 -3.717 14.587 1.00 23.55 ? 807 XN3 B O1 1 +HETATM 1600 N N2 . XN3 L 3 . ? 7.625 -4.613 16.505 1.00 24.16 ? 807 XN3 B N2 1 +HETATM 1601 C C4 . XN3 L 3 . ? 9.044 -4.825 16.155 1.00 22.66 ? 807 XN3 B C4 1 +HETATM 1602 C C5 . XN3 L 3 . ? 9.776 -5.467 17.364 1.00 21.20 ? 807 XN3 B C5 1 +HETATM 1603 C C6 . XN3 L 3 . ? 9.731 -3.618 15.929 1.00 19.70 ? 807 XN3 B C6 1 +HETATM 1604 C C7 . XN3 L 3 . ? 9.271 -5.728 14.980 1.00 23.52 ? 807 XN3 B C7 1 +HETATM 1605 N N3 . XN3 L 3 . ? 4.408 -2.732 16.155 1.00 24.89 ? 807 XN3 B N3 1 +HETATM 1606 C C8 . XN3 L 3 . ? 2.977 -2.721 16.623 1.00 25.69 ? 807 XN3 B C8 1 +HETATM 1607 C C9 . XN3 L 3 . ? 2.304 -3.992 16.089 1.00 29.01 ? 807 XN3 B C9 1 +HETATM 1608 C C10 . XN3 L 3 . ? 5.034 -1.478 16.685 1.00 22.80 ? 807 XN3 B C10 1 +HETATM 1609 C C11 . XN3 L 3 . ? 5.031 -0.404 15.652 1.00 21.82 ? 807 XN3 B C11 1 +HETATM 1610 O O2 . XN3 L 3 . ? 5.026 0.651 16.597 1.00 18.53 ? 807 XN3 B O2 1 +HETATM 1611 C C12 . XN3 L 3 . ? 6.260 -0.144 14.795 1.00 19.65 ? 807 XN3 B C12 1 +HETATM 1612 C C13 . XN3 L 3 . ? 6.247 0.968 13.736 1.00 20.74 ? 807 XN3 B C13 1 +HETATM 1613 C C14 . XN3 L 3 . ? 7.676 1.026 12.987 1.00 23.30 ? 807 XN3 B C14 1 +HETATM 1614 C C15 . XN3 L 3 . ? 7.708 2.134 11.912 1.00 24.68 ? 807 XN3 B C15 1 +HETATM 1615 C C16 . XN3 L 3 . ? 7.564 3.576 12.269 1.00 24.39 ? 807 XN3 B C16 1 +HETATM 1616 C C17 . XN3 L 3 . ? 7.586 4.581 11.223 1.00 27.15 ? 807 XN3 B C17 1 +HETATM 1617 C C18 . XN3 L 3 . ? 7.753 4.151 9.811 1.00 28.57 ? 807 XN3 B C18 1 +HETATM 1618 C C19 . XN3 L 3 . ? 7.895 2.718 9.474 1.00 27.74 ? 807 XN3 B C19 1 +HETATM 1619 C C20 . XN3 L 3 . ? 7.872 1.729 10.518 1.00 24.28 ? 807 XN3 B C20 1 +HETATM 1620 C C21 . XN3 L 3 . ? 5.136 0.742 12.627 1.00 22.46 ? 807 XN3 B C21 1 +HETATM 1621 O O3 . XN3 L 3 . ? 4.774 -0.409 12.158 1.00 23.61 ? 807 XN3 B O3 1 +HETATM 1622 N N4 . XN3 L 3 . ? 4.646 1.895 12.231 1.00 22.78 ? 807 XN3 B N4 1 +HETATM 1623 C C22 . XN3 L 3 . ? 3.633 2.075 11.211 1.00 22.10 ? 807 XN3 B C22 1 +HETATM 1624 C C23 . XN3 L 3 . ? 3.599 3.499 10.677 1.00 19.09 ? 807 XN3 B C23 1 +HETATM 1625 O O4 . XN3 L 3 . ? 3.736 4.453 11.726 1.00 17.77 ? 807 XN3 B O4 1 +HETATM 1626 C C24 . XN3 L 3 . ? 2.302 3.578 9.921 1.00 19.30 ? 807 XN3 B C24 1 +HETATM 1627 C C25 . XN3 L 3 . ? 1.255 2.845 10.718 1.00 20.10 ? 807 XN3 B C25 1 +HETATM 1628 C C26 . XN3 L 3 . ? -0.140 2.839 10.859 1.00 21.37 ? 807 XN3 B C26 1 +HETATM 1629 C C27 . XN3 L 3 . ? -0.724 1.905 11.805 1.00 22.65 ? 807 XN3 B C27 1 +HETATM 1630 C C28 . XN3 L 3 . ? 0.109 0.984 12.599 1.00 21.20 ? 807 XN3 B C28 1 +HETATM 1631 C C29 . XN3 L 3 . ? 1.518 0.980 12.465 1.00 18.84 ? 807 XN3 B C29 1 +HETATM 1632 C C30 . XN3 L 3 . ? 2.167 1.848 11.576 1.00 20.81 ? 807 XN3 B C30 1 +HETATM 1633 C C31 . XN3 L 3 . ? 2.237 -6.357 15.862 1.00 34.59 ? 807 XN3 B C31 1 +HETATM 1634 C C32 . XN3 L 3 . ? 2.785 -7.749 16.170 1.00 40.57 ? 807 XN3 B C32 1 +HETATM 1635 C C33 . XN3 L 3 . ? 2.627 -8.346 17.497 1.00 41.40 ? 807 XN3 B C33 1 +HETATM 1636 C C34 . XN3 L 3 . ? 3.824 -10.363 16.761 1.00 45.47 ? 807 XN3 B C34 1 +HETATM 1637 C C35 . XN3 L 3 . ? 4.019 -9.841 15.442 1.00 44.97 ? 807 XN3 B C35 1 +HETATM 1638 C C36 . XN3 L 3 . ? 3.485 -8.508 15.132 1.00 42.79 ? 807 XN3 B C36 1 +HETATM 1639 O O5 . XN3 L 3 . ? 4.418 -11.636 16.810 1.00 47.50 ? 807 XN3 B O5 1 +HETATM 1640 C C38 . XN3 L 3 . ? 5.050 -12.091 15.549 1.00 47.92 ? 807 XN3 B C38 1 +HETATM 1641 O O6 . XN3 L 3 . ? 4.711 -10.844 14.773 1.00 47.06 ? 807 XN3 B O6 1 +HETATM 1642 C C37 . XN3 L 3 . ? 3.134 -9.674 17.873 1.00 44.54 ? 807 XN3 B C37 1 +HETATM 1643 O O . HOH M 4 . ? 16.803 14.554 30.805 1.00 24.47 ? 510 HOH A O 1 +HETATM 1644 O O . HOH M 4 . ? 19.241 13.738 33.309 1.00 54.47 ? 511 HOH A O 1 +HETATM 1645 O O . HOH M 4 . ? -6.434 11.345 33.344 1.00 35.93 ? 512 HOH A O 1 +HETATM 1646 O O . HOH M 4 . ? 1.063 17.170 30.223 1.00 47.16 ? 513 HOH A O 1 +HETATM 1647 O O . HOH M 4 . ? 4.908 16.416 19.198 1.00 37.45 ? 514 HOH A O 1 +HETATM 1648 O O . HOH M 4 . ? 11.117 9.790 7.306 1.00 61.17 ? 515 HOH A O 1 +HETATM 1649 O O . HOH M 4 . ? 29.682 9.513 14.954 1.00 49.40 ? 516 HOH A O 1 +HETATM 1650 O O . HOH M 4 . ? 19.087 -15.149 23.389 1.00 54.90 ? 517 HOH A O 1 +HETATM 1651 O O . HOH M 4 . ? 21.769 -18.749 22.876 1.00 53.32 ? 518 HOH A O 1 +HETATM 1652 O O . HOH M 4 . ? 20.425 14.912 23.255 1.00 53.93 ? 519 HOH A O 1 +HETATM 1653 O O . HOH M 4 . ? 5.371 -3.530 23.371 1.00 25.23 ? 520 HOH A O 1 +HETATM 1654 O O . HOH M 4 . ? 10.758 -6.474 26.272 1.00 32.08 ? 521 HOH A O 1 +HETATM 1655 O O . HOH M 4 . ? 15.955 -5.866 21.201 1.00 11.96 ? 522 HOH A O 1 +HETATM 1656 O O . HOH M 4 . ? 8.226 -11.512 16.615 1.00 30.90 ? 523 HOH A O 1 +HETATM 1657 O O . HOH M 4 . ? 8.949 8.445 33.742 1.00 35.74 ? 524 HOH A O 1 +HETATM 1658 O O . HOH M 4 . ? 12.171 8.267 34.505 1.00 41.42 ? 525 HOH A O 1 +HETATM 1659 O O . HOH M 4 . ? 21.873 -11.916 26.779 1.00 65.27 ? 526 HOH A O 1 +HETATM 1660 O O . HOH M 4 . ? 14.445 -9.659 5.923 1.00 49.81 ? 527 HOH A O 1 +HETATM 1661 O O . HOH M 4 . ? -0.139 21.264 22.419 1.00 27.58 ? 528 HOH A O 1 +HETATM 1662 O O . HOH M 4 . ? 4.423 10.680 10.024 1.00 40.51 ? 529 HOH A O 1 +HETATM 1663 O O . HOH M 4 . ? 10.730 9.019 10.961 1.00 40.01 ? 530 HOH A O 1 +HETATM 1664 O O . HOH M 4 . ? 8.120 8.741 6.534 1.00 40.09 ? 531 HOH A O 1 +HETATM 1665 O O . HOH M 4 . ? 1.661 15.126 31.691 1.00 54.72 ? 532 HOH A O 1 +HETATM 1666 O O . HOH M 4 . ? 10.639 15.644 17.303 1.00 52.99 ? 533 HOH A O 1 +HETATM 1667 O O . HOH M 4 . ? 15.413 6.836 12.318 1.00 30.23 ? 534 HOH A O 1 +HETATM 1668 O O . HOH M 4 . ? 20.643 5.101 11.356 1.00 44.96 ? 535 HOH A O 1 +HETATM 1669 O O . HOH M 4 . ? 17.314 14.810 20.686 1.00 36.63 ? 536 HOH A O 1 +HETATM 1670 O O . HOH M 4 . ? 27.885 1.049 21.704 1.00 41.04 ? 537 HOH A O 1 +HETATM 1671 O O . HOH M 4 . ? 23.792 -19.811 21.309 1.00 40.42 ? 538 HOH A O 1 +HETATM 1672 O O . HOH M 4 . ? 21.643 10.485 23.163 1.00 32.66 ? 539 HOH A O 1 +HETATM 1673 O O . HOH M 4 . ? 7.788 -8.891 27.515 1.00 48.26 ? 540 HOH A O 1 +HETATM 1674 O O . HOH M 4 . ? 11.173 -9.882 23.493 1.00 47.14 ? 541 HOH A O 1 +HETATM 1675 O O . HOH M 4 . ? 21.751 -8.366 25.696 1.00 33.49 ? 542 HOH A O 1 +HETATM 1676 O O . HOH M 4 . ? 24.016 -12.288 20.291 1.00 53.36 ? 543 HOH A O 1 +HETATM 1677 O O . HOH M 4 . ? 26.268 -2.726 6.824 1.00 83.27 ? 544 HOH A O 1 +HETATM 1678 O O . HOH M 4 . ? 15.639 2.064 35.056 1.00 43.69 ? 545 HOH A O 1 +HETATM 1679 O O . HOH M 4 . ? 32.266 5.391 29.458 1.00 37.67 ? 546 HOH A O 1 +HETATM 1680 O O . HOH M 4 . ? 10.837 -13.846 20.251 1.00 51.14 ? 547 HOH A O 1 +HETATM 1681 O O . HOH M 4 . ? 23.015 1.987 6.150 1.00 66.60 ? 548 HOH A O 1 +HETATM 1682 O O . HOH M 4 . ? 22.561 7.259 8.673 1.00 61.42 ? 549 HOH A O 1 +HETATM 1683 O O . HOH M 4 . ? 30.628 7.543 28.360 1.00 35.33 ? 550 HOH A O 1 +HETATM 1684 O O . HOH M 4 . ? 28.476 9.746 29.396 1.00 69.27 ? 551 HOH A O 1 +HETATM 1685 O O . HOH M 4 . ? 8.032 14.144 19.184 1.00 59.67 ? 552 HOH A O 1 +HETATM 1686 O O . HOH M 4 . ? 28.758 8.614 24.811 1.00 52.34 ? 553 HOH A O 1 +HETATM 1687 O O . HOH M 4 . ? 9.444 -8.760 25.525 1.00 31.27 ? 554 HOH A O 1 +HETATM 1688 O O . HOH M 4 . ? 31.477 -11.385 21.244 1.00 45.17 ? 555 HOH A O 1 +HETATM 1689 O O . HOH M 4 . ? 20.314 -8.025 9.493 1.00 51.91 ? 556 HOH A O 1 +HETATM 1690 O O . HOH M 4 . ? 22.338 -11.331 8.212 1.00 48.98 ? 557 HOH A O 1 +HETATM 1691 O O . HOH M 4 . ? 26.839 4.550 23.745 1.00 49.91 ? 558 HOH A O 1 +HETATM 1692 O O . HOH M 4 . ? 18.305 7.428 32.650 1.00 56.88 ? 559 HOH A O 1 +HETATM 1693 O O . HOH M 4 . ? 15.802 -0.858 5.631 1.00 54.61 ? 560 HOH A O 1 +HETATM 1694 O O . HOH M 4 . ? 6.272 6.883 5.971 1.00 52.30 ? 561 HOH A O 1 +HETATM 1695 O O . HOH M 4 . ? 10.306 18.520 27.699 1.00 45.99 ? 562 HOH A O 1 +HETATM 1696 O O . HOH M 4 . ? 28.864 4.372 25.402 1.00 51.21 ? 563 HOH A O 1 +HETATM 1697 O O . HOH M 4 . ? 27.044 -5.447 6.658 1.00 41.42 ? 564 HOH A O 1 +HETATM 1698 O O . HOH M 4 . ? 9.870 15.991 35.562 1.00 51.62 ? 565 HOH A O 1 +HETATM 1699 O O . HOH M 4 . ? 18.052 -0.200 6.863 1.00 31.19 ? 566 HOH A O 1 +HETATM 1700 O O . HOH M 4 . ? 7.102 17.646 22.821 1.00 46.38 ? 567 HOH A O 1 +HETATM 1701 O O . HOH N 4 . ? -10.227 -4.938 2.625 1.00 43.76 ? 808 HOH B O 1 +HETATM 1702 O O . HOH N 4 . ? -8.916 -5.776 4.945 1.00 42.36 ? 809 HOH B O 1 +HETATM 1703 O O . HOH N 4 . ? -3.157 -6.814 3.034 1.00 19.97 ? 810 HOH B O 1 +HETATM 1704 O O . HOH N 4 . ? -1.300 15.844 23.246 1.00 48.01 ? 811 HOH B O 1 +HETATM 1705 O O . HOH N 4 . ? -6.384 16.708 24.000 1.00 29.38 ? 812 HOH B O 1 +HETATM 1706 O O . HOH N 4 . ? 4.783 7.587 15.611 1.00 18.11 ? 813 HOH B O 1 +HETATM 1707 O O . HOH N 4 . ? 6.818 -5.661 18.959 1.00 20.81 ? 814 HOH B O 1 +HETATM 1708 O O . HOH N 4 . ? -17.986 -12.151 16.250 1.00 43.84 ? 815 HOH B O 1 +HETATM 1709 O O . HOH N 4 . ? -18.660 -1.229 6.967 1.00 44.15 ? 816 HOH B O 1 +HETATM 1710 O O . HOH N 4 . ? 5.084 -2.717 33.286 1.00 35.41 ? 817 HOH B O 1 +HETATM 1711 O O . HOH N 4 . ? -6.626 12.668 15.562 1.00 26.65 ? 818 HOH B O 1 +HETATM 1712 O O . HOH N 4 . ? -11.713 10.822 11.158 1.00 36.44 ? 819 HOH B O 1 +HETATM 1713 O O . HOH N 4 . ? 5.739 -2.895 12.006 1.00 22.02 ? 820 HOH B O 1 +HETATM 1714 O O . HOH N 4 . ? -1.144 6.818 1.698 1.00 33.88 ? 821 HOH B O 1 +HETATM 1715 O O . HOH N 4 . ? 8.751 1.706 31.980 1.00 31.19 ? 822 HOH B O 1 +HETATM 1716 O O . HOH N 4 . ? -9.386 -8.259 21.960 1.00 37.27 ? 823 HOH B O 1 +HETATM 1717 O O . HOH N 4 . ? -4.026 -8.657 23.149 1.00 42.64 ? 824 HOH B O 1 +HETATM 1718 O O . HOH N 4 . ? -14.435 -8.834 8.460 1.00 45.57 ? 825 HOH B O 1 +HETATM 1719 O O . HOH N 4 . ? 0.180 13.621 29.472 1.00 38.58 ? 826 HOH B O 1 +HETATM 1720 O O . HOH N 4 . ? -3.062 14.993 29.351 1.00 34.79 ? 827 HOH B O 1 +HETATM 1721 O O . HOH N 4 . ? 0.798 14.165 22.870 1.00 27.37 ? 828 HOH B O 1 +HETATM 1722 O O . HOH N 4 . ? -13.380 13.803 15.162 1.00 24.87 ? 829 HOH B O 1 +HETATM 1723 O O . HOH N 4 . ? -5.862 5.576 12.274 1.00 34.37 ? 830 HOH B O 1 +HETATM 1724 O O . HOH N 4 . ? -18.077 3.623 18.329 1.00 15.48 ? 831 HOH B O 1 +HETATM 1725 O O . HOH N 4 . ? 2.813 -1.801 30.465 1.00 34.63 ? 832 HOH B O 1 +HETATM 1726 O O . HOH N 4 . ? 2.913 -9.964 29.076 1.00 58.68 ? 833 HOH B O 1 +HETATM 1727 O O . HOH N 4 . ? -16.935 5.853 8.502 1.00 69.49 ? 834 HOH B O 1 +HETATM 1728 O O . HOH N 4 . ? 1.493 0.836 35.389 1.00 42.39 ? 835 HOH B O 1 +HETATM 1729 O O . HOH N 4 . ? -7.819 0.074 30.517 1.00 38.35 ? 836 HOH B O 1 +HETATM 1730 O O . HOH N 4 . ? -12.376 2.144 28.325 1.00 33.53 ? 837 HOH B O 1 +HETATM 1731 O O . HOH N 4 . ? -5.407 0.985 -3.245 1.00 40.39 ? 838 HOH B O 1 +HETATM 1732 O O . HOH N 4 . ? -4.580 2.899 -1.548 1.00 44.01 ? 839 HOH B O 1 +HETATM 1733 O O . HOH N 4 . ? -9.691 -7.974 18.999 1.00 34.01 ? 840 HOH B O 1 +HETATM 1734 O O . HOH N 4 . ? 1.922 3.495 6.050 1.00 31.11 ? 841 HOH B O 1 +HETATM 1735 O O . HOH N 4 . ? 2.032 6.672 7.910 1.00 41.88 ? 842 HOH B O 1 +HETATM 1736 O O . HOH N 4 . ? -0.975 10.544 13.351 1.00 36.75 ? 843 HOH B O 1 +HETATM 1737 O O . HOH N 4 . ? -19.638 8.992 4.814 1.00 50.39 ? 844 HOH B O 1 +HETATM 1738 O O . HOH N 4 . ? -8.880 10.394 2.916 1.00 47.20 ? 845 HOH B O 1 +HETATM 1739 O O . HOH N 4 . ? -2.055 -9.262 4.157 1.00 32.51 ? 846 HOH B O 1 +HETATM 1740 O O . HOH N 4 . ? -6.189 9.100 7.252 1.00 51.24 ? 847 HOH B O 1 +HETATM 1741 O O . HOH N 4 . ? -3.319 9.408 37.481 1.00 48.57 ? 848 HOH B O 1 +HETATM 1742 O O . HOH N 4 . ? -0.910 8.582 38.061 1.00 46.36 ? 849 HOH B O 1 +HETATM 1743 O O . HOH N 4 . ? -2.796 4.104 0.776 1.00 44.10 ? 850 HOH B O 1 +HETATM 1744 O O . HOH N 4 . ? 4.891 -5.352 35.230 1.00 42.65 ? 851 HOH B O 1 +HETATM 1745 O O . HOH N 4 . ? -12.877 -10.067 19.608 1.00 67.45 ? 852 HOH B O 1 +HETATM 1746 O O . HOH N 4 . ? -0.138 -11.649 18.147 1.00 54.20 ? 853 HOH B O 1 +HETATM 1747 O O . HOH N 4 . ? 10.969 -3.658 5.905 1.00 41.31 ? 854 HOH B O 1 +HETATM 1748 O O . HOH N 4 . ? 2.977 -5.582 18.988 1.00 48.72 ? 855 HOH B O 1 +HETATM 1749 O O . HOH N 4 . ? -7.541 3.765 35.529 1.00 37.52 ? 856 HOH B O 1 +HETATM 1750 O O . HOH N 4 . ? -15.668 -8.136 17.110 1.00 46.50 ? 857 HOH B O 1 +HETATM 1751 O O . HOH N 4 . ? -14.549 11.346 0.268 1.00 44.85 ? 858 HOH B O 1 +HETATM 1752 O O . HOH N 4 . ? -10.667 -0.031 30.384 1.00 54.09 ? 859 HOH B O 1 +HETATM 1753 O O . HOH N 4 . ? -17.233 10.903 0.635 1.00 60.19 ? 860 HOH B O 1 +HETATM 1754 O O . HOH N 4 . ? -15.922 -8.393 28.522 1.00 42.68 ? 861 HOH B O 1 +HETATM 1755 O O . HOH N 4 . ? 2.230 13.376 12.281 1.00 51.43 ? 862 HOH B O 1 +HETATM 1756 O O . HOH N 4 . ? 0.234 -6.132 29.857 1.00 51.58 ? 863 HOH B O 1 +HETATM 1757 O O . HOH N 4 . ? -10.428 12.968 25.328 1.00 47.93 ? 864 HOH B O 1 +HETATM 1758 O O . HOH N 4 . ? 8.380 -9.584 4.917 1.00 45.04 ? 865 HOH B O 1 +HETATM 1759 O O . HOH N 4 . ? -17.783 8.876 27.690 1.00 47.45 ? 866 HOH B O 1 +HETATM 1760 O O . HOH N 4 . ? 15.046 13.053 32.942 1.00 57.11 ? 867 HOH B O 1 +# diff --git a/tests/structure/data/1k6p.pdb b/tests/structure/data/1k6p.pdb new file mode 100644 index 000000000..260630e77 --- /dev/null +++ b/tests/structure/data/1k6p.pdb @@ -0,0 +1,2270 @@ +HEADER HYDROLASE 16-OCT-01 1K6P +TITLE LACK OF SYNERGY FOR INHIBITORS TARGETING A MULTI-DRUG RESISTANT HIV-1 +TITLE 2 PROTEASE +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: POL POLYPROTEIN; +COMPND 3 CHAIN: A, B; +COMPND 4 FRAGMENT: HIV-1 PROTEASE, RESIDUES 57-155; +COMPND 5 EC: 3.4.23.16; +COMPND 6 ENGINEERED: YES; +COMPND 7 MUTATION: YES +SOURCE MOL_ID: 1; +SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; +SOURCE 3 ORGANISM_TAXID: 11676; +SOURCE 4 GENE: POL; +SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; +SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; +SOURCE 7 EXPRESSION_SYSTEM_STRAIN: TAP106; +SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; +SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PXC34 +KEYWDS INDINAVIR, INHIBITOR RECOGNITION, DRUG RESISTANCE, HIV-1 PROTEASE, +KEYWDS 2 HYDROLASE +EXPDTA X-RAY DIFFRACTION +AUTHOR C.A.SCHIFFER +REVDAT 6 03-APR-24 1K6P 1 REMARK +REVDAT 5 07-FEB-24 1K6P 1 REMARK +REVDAT 4 27-OCT-21 1K6P 1 REMARK SEQADV +REVDAT 3 24-FEB-09 1K6P 1 VERSN +REVDAT 2 01-APR-03 1K6P 1 JRNL +REVDAT 1 06-FEB-02 1K6P 0 +JRNL AUTH N.M.KING,L.MELNICK,M.PRABU-JEYABALAN,E.A.NALIVAIKA,S.S.YANG, +JRNL AUTH 2 Y.GAO,X.NIE,C.ZEPP,D.L.HEEFNER,C.A.SCHIFFER +JRNL TITL LACK OF SYNERGY FOR INHIBITORS TARGETING A +JRNL TITL 2 MULTI-DRUG-RESISTANT HIV-1 PROTEASE. +JRNL REF PROTEIN SCI. V. 11 418 2002 +JRNL REFN ISSN 0961-8368 +JRNL PMID 11790852 +JRNL DOI 10.1110/PS.2520102 +REMARK 2 +REMARK 2 RESOLUTION. 2.20 ANGSTROMS. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : CNS +REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- +REMARK 3 : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU, +REMARK 3 : READ,RICE,SIMONSON,WARREN +REMARK 3 +REMARK 3 REFINEMENT TARGET : ENGH & HUBER +REMARK 3 +REMARK 3 DATA USED IN REFINEMENT. +REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.20 +REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 27.00 +REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 +REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL +REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL +REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 91.4 +REMARK 3 NUMBER OF REFLECTIONS : 31972 +REMARK 3 +REMARK 3 FIT TO DATA USED IN REFINEMENT. +REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT +REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM R VALUE +REMARK 3 R VALUE (WORKING SET) : 0.183 +REMARK 3 FREE R VALUE : 0.230 +REMARK 3 FREE R VALUE TEST SET SIZE (%) : 10.000 +REMARK 3 FREE R VALUE TEST SET COUNT : 3197 +REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL +REMARK 3 +REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. +REMARK 3 TOTAL NUMBER OF BINS USED : NULL +REMARK 3 BIN RESOLUTION RANGE HIGH (A) : NULL +REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL +REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL +REMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL +REMARK 3 BIN R VALUE (WORKING SET) : NULL +REMARK 3 BIN FREE R VALUE : NULL +REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL +REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL +REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL +REMARK 3 +REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. +REMARK 3 PROTEIN ATOMS : 1504 +REMARK 3 NUCLEIC ACID ATOMS : 0 +REMARK 3 HETEROGEN ATOMS : 84 +REMARK 3 SOLVENT ATOMS : 118 +REMARK 3 +REMARK 3 B VALUES. +REMARK 3 FROM WILSON PLOT (A**2) : NULL +REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL +REMARK 3 OVERALL ANISOTROPIC B VALUE. +REMARK 3 B11 (A**2) : NULL +REMARK 3 B22 (A**2) : NULL +REMARK 3 B33 (A**2) : NULL +REMARK 3 B12 (A**2) : NULL +REMARK 3 B13 (A**2) : NULL +REMARK 3 B23 (A**2) : NULL +REMARK 3 +REMARK 3 ESTIMATED COORDINATE ERROR. +REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL +REMARK 3 ESD FROM SIGMAA (A) : NULL +REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL +REMARK 3 +REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. +REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL +REMARK 3 ESD FROM C-V SIGMAA (A) : NULL +REMARK 3 +REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. +REMARK 3 BOND LENGTHS (A) : 0.006 +REMARK 3 BOND ANGLES (DEGREES) : 1.300 +REMARK 3 DIHEDRAL ANGLES (DEGREES) : 26.40 +REMARK 3 IMPROPER ANGLES (DEGREES) : 0.900 +REMARK 3 +REMARK 3 ISOTROPIC THERMAL MODEL : RESTRAINED +REMARK 3 +REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA +REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL +REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL +REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL +REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL +REMARK 3 +REMARK 3 BULK SOLVENT MODELING. +REMARK 3 METHOD USED : NULL +REMARK 3 KSOL : NULL +REMARK 3 BSOL : NULL +REMARK 3 +REMARK 3 NCS MODEL : NULL +REMARK 3 +REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT +REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL +REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL +REMARK 3 +REMARK 3 PARAMETER FILE 1 : PROTEIN_REP.PARAM +REMARK 3 PARAMETER FILE 2 : WATER_REP.PARAM +REMARK 3 PARAMETER FILE 3 : 807-29-4.PARAM +REMARK 3 PARAMETER FILE 4 : ACE.PARAM +REMARK 3 PARAMETER FILE 5 : NULL +REMARK 3 TOPOLOGY FILE 1 : PROTEIN.TOP +REMARK 3 TOPOLOGY FILE 2 : WATER.TOP +REMARK 3 TOPOLOGY FILE 3 : 807-29-4.TOP +REMARK 3 TOPOLOGY FILE 4 : ACE.TOP +REMARK 3 TOPOLOGY FILE 5 : NULL +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: NULL +REMARK 4 +REMARK 4 1K6P COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 01-NOV-01. +REMARK 100 THE DEPOSITION ID IS D_1000014628. +REMARK 200 +REMARK 200 EXPERIMENTAL DETAILS +REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION +REMARK 200 DATE OF DATA COLLECTION : 28-FEB-00 +REMARK 200 TEMPERATURE (KELVIN) : 298.0 +REMARK 200 PH : 6.2 +REMARK 200 NUMBER OF CRYSTALS USED : 1 +REMARK 200 +REMARK 200 SYNCHROTRON (Y/N) : N +REMARK 200 RADIATION SOURCE : ROTATING ANODE +REMARK 200 BEAMLINE : NULL +REMARK 200 X-RAY GENERATOR MODEL : RIGAKU +REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M +REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418 +REMARK 200 MONOCHROMATOR : YALE MIRRORS +REMARK 200 OPTICS : MIRRORS +REMARK 200 +REMARK 200 DETECTOR TYPE : IMAGE PLATE +REMARK 200 DETECTOR MANUFACTURER : RIGAKU RAXIS IV +REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO +REMARK 200 DATA SCALING SOFTWARE : SCALEPACK +REMARK 200 +REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 31972 +REMARK 200 RESOLUTION RANGE HIGH (A) : 2.200 +REMARK 200 RESOLUTION RANGE LOW (A) : 27.000 +REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000 +REMARK 200 +REMARK 200 OVERALL. +REMARK 200 COMPLETENESS FOR RANGE (%) : 91.4 +REMARK 200 DATA REDUNDANCY : 4.000 +REMARK 200 R MERGE (I) : 0.08200 +REMARK 200 R SYM (I) : NULL +REMARK 200 FOR THE DATA SET : 6.2000 +REMARK 200 +REMARK 200 IN THE HIGHEST RESOLUTION SHELL. +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL +REMARK 200 COMPLETENESS FOR SHELL (%) : NULL +REMARK 200 DATA REDUNDANCY IN SHELL : NULL +REMARK 200 R MERGE FOR SHELL (I) : NULL +REMARK 200 R SYM FOR SHELL (I) : NULL +REMARK 200 FOR SHELL : NULL +REMARK 200 +REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH +REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: FOURIER SYNTHESIS +REMARK 200 SOFTWARE USED: CNS +REMARK 200 STARTING MODEL: UNPUBLISHED +REMARK 200 +REMARK 200 REMARK: NULL +REMARK 280 +REMARK 280 CRYSTAL +REMARK 280 SOLVENT CONTENT, VS (%): 42.42 +REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.14 +REMARK 280 +REMARK 280 CRYSTALLIZATION CONDITIONS: SODIUM PHOSPHATE, SODIUM CITRATE, +REMARK 280 AMMONIUM SULPHATE, PH 6.2, VAPOR DIFFUSION, HANGING DROP, +REMARK 280 TEMPERATURE 298K +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY +REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21 +REMARK 290 +REMARK 290 SYMOP SYMMETRY +REMARK 290 NNNMMM OPERATOR +REMARK 290 1555 X,Y,Z +REMARK 290 2555 -X+1/2,-Y,Z+1/2 +REMARK 290 3555 -X,Y+1/2,-Z+1/2 +REMARK 290 4555 X+1/2,-Y+1/2,-Z +REMARK 290 +REMARK 290 WHERE NNN -> OPERATOR NUMBER +REMARK 290 MMM -> TRANSLATION VECTOR +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS +REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM +REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY +REMARK 290 RELATED MOLECULES. +REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 25.72281 +REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 30.87182 +REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 29.70356 +REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 30.87182 +REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 25.72281 +REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 29.70356 +REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 +REMARK 290 REMARK: NULL +REMARK 300 +REMARK 300 BIOMOLECULE: 1 +REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM +REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN +REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON +REMARK 300 BURIED SURFACE AREA. +REMARK 350 +REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN +REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE +REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS +REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND +REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. +REMARK 350 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC +REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC +REMARK 350 SOFTWARE USED: PISA +REMARK 350 TOTAL BURIED SURFACE AREA: 6550 ANGSTROM**2 +REMARK 350 SURFACE AREA OF THE COMPLEX: 9310 ANGSTROM**2 +REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -21.0 KCAL/MOL +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 470 +REMARK 470 MISSING ATOM +REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; +REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; +REMARK 470 I=INSERTION CODE): +REMARK 470 M RES CSSEQI ATOMS +REMARK 470 ARG A 41 CG CD NE CZ NH1 NH2 +REMARK 470 LYS B 7 CG CD CE NZ +REMARK 470 ARG B 41 CG CD NE CZ NH1 NH2 +REMARK 480 +REMARK 480 ZERO OCCUPANCY ATOM +REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO +REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS +REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME; +REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): +REMARK 480 M RES C SSEQI ATOMS +REMARK 480 LYS B 43 CD CE NZ +REMARK 480 LYS B 45 CD CE NZ +REMARK 480 LYS B 70 NZ +REMARK 800 +REMARK 800 SITE +REMARK 800 SITE_IDENTIFIER: AC1 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACT A 500 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC2 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACT A 501 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC3 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACT A 502 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC4 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACT A 503 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC5 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACT B 505 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC6 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACT A 506 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC7 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACT B 507 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC8 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACT B 508 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC9 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACT A 509 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: BC1 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE XN3 B 807 +REMARK 900 +REMARK 900 RELATED ENTRIES +REMARK 900 RELATED ID: 1K6C RELATED DB: PDB +REMARK 900 LACK OF SYNERGY FOR INHIBITORS TARGETING A MULTI-DRUG RESISTANT HIV- +REMARK 900 1 PROTEASE +REMARK 900 RELATED ID: 1K6T RELATED DB: PDB +REMARK 900 LACK OF SYNERGY FOR INHIBITORS TARGETING A MULTI-DRUG RESISTANT HIV- +REMARK 900 1 PROTEASE +REMARK 900 RELATED ID: 1K6V RELATED DB: PDB +REMARK 900 LACK OF SYNERGY FOR INHIBITORS TARGETING A MULTI-DRUG RESISTANT HIV- +REMARK 900 1 PROTEASE +DBREF 1K6P A 1 99 UNP P35963 POL_HV1Y2 57 155 +DBREF 1K6P B 1 99 UNP P35963 POL_HV1Y2 57 155 +SEQADV 1K6P LYS A 7 UNP P35963 GLN 63 ENGINEERED MUTATION +SEQADV 1K6P ARG A 14 UNP P35963 LYS 70 ENGINEERED MUTATION +SEQADV 1K6P THR A 82 UNP P35963 VAL 138 ENGINEERED MUTATION +SEQADV 1K6P VAL A 84 UNP P35963 ILE 140 ENGINEERED MUTATION +SEQADV 1K6P LYS B 7 UNP P35963 GLN 63 ENGINEERED MUTATION +SEQADV 1K6P ARG B 14 UNP P35963 LYS 70 ENGINEERED MUTATION +SEQADV 1K6P THR B 82 UNP P35963 VAL 138 ENGINEERED MUTATION +SEQADV 1K6P VAL B 84 UNP P35963 ILE 140 ENGINEERED MUTATION +SEQRES 1 A 99 PRO GLN ILE THR LEU TRP LYS ARG PRO LEU VAL THR ILE +SEQRES 2 A 99 ARG ILE GLY GLY GLN LEU LYS GLU ALA LEU LEU ASP THR +SEQRES 3 A 99 GLY ALA ASP ASP THR VAL LEU GLU GLU MET ASN LEU PRO +SEQRES 4 A 99 GLY ARG TRP LYS PRO LYS MET ILE GLY GLY ILE GLY GLY +SEQRES 5 A 99 PHE ILE LYS VAL ARG GLN TYR ASP GLN ILE PRO ILE GLU +SEQRES 6 A 99 ILE CYS GLY HIS LYS ALA ILE GLY THR VAL LEU VAL GLY +SEQRES 7 A 99 PRO THR PRO THR ASN VAL ILE GLY ARG ASN LEU LEU THR +SEQRES 8 A 99 GLN ILE GLY CYS THR LEU ASN PHE +SEQRES 1 B 99 PRO GLN ILE THR LEU TRP LYS ARG PRO LEU VAL THR ILE +SEQRES 2 B 99 ARG ILE GLY GLY GLN LEU LYS GLU ALA LEU LEU ASP THR +SEQRES 3 B 99 GLY ALA ASP ASP THR VAL LEU GLU GLU MET ASN LEU PRO +SEQRES 4 B 99 GLY ARG TRP LYS PRO LYS MET ILE GLY GLY ILE GLY GLY +SEQRES 5 B 99 PHE ILE LYS VAL ARG GLN TYR ASP GLN ILE PRO ILE GLU +SEQRES 6 B 99 ILE CYS GLY HIS LYS ALA ILE GLY THR VAL LEU VAL GLY +SEQRES 7 B 99 PRO THR PRO THR ASN VAL ILE GLY ARG ASN LEU LEU THR +SEQRES 8 B 99 GLN ILE GLY CYS THR LEU ASN PHE +HET ACT A 500 4 +HET ACT A 501 4 +HET ACT A 502 4 +HET ACT A 503 4 +HET ACT A 506 4 +HET ACT A 509 4 +HET ACT B 505 4 +HET ACT B 507 4 +HET ACT B 508 4 +HET XN3 B 807 48 +HETNAM ACT ACETATE ION +HETNAM XN3 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY +HETNAM 2 XN3 BUTYLAMINOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)- +HETNAM 3 XN3 PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE +HETSYN XN3 ANALOGUE OF INDINAVIR DRUG +FORMUL 3 ACT 9(C2 H3 O2 1-) +FORMUL 12 XN3 C38 H48 N4 O6 +FORMUL 13 HOH *118(H2 O) +HELIX 1 1 GLY A 86 THR A 91 1 6 +HELIX 2 2 GLY B 86 THR B 91 1 6 +SHEET 1 A 4 GLN A 2 THR A 4 0 +SHEET 2 A 4 THR B 96 ASN B 98 -1 O LEU B 97 N ILE A 3 +SHEET 3 A 4 THR A 96 ASN A 98 -1 N THR A 96 O ASN B 98 +SHEET 4 A 4 GLN B 2 ILE B 3 -1 N ILE B 3 O LEU A 97 +SHEET 1 B 8 LYS A 43 GLY A 49 0 +SHEET 2 B 8 GLY A 52 ILE A 66 -1 O GLY A 52 N GLY A 49 +SHEET 3 B 8 LEU A 10 ILE A 15 -1 O ARG A 14 N GLU A 65 +SHEET 4 B 8 GLN A 18 LEU A 24 -1 O GLN A 18 N ILE A 15 +SHEET 5 B 8 VAL A 84 ILE A 85 1 N ILE A 85 O LEU A 23 +SHEET 6 B 8 VAL A 32 GLU A 34 -1 O VAL A 32 N VAL A 84 +SHEET 7 B 8 HIS A 69 GLY A 78 1 O LEU A 76 N LEU A 33 +SHEET 8 B 8 GLY A 52 ILE A 66 -1 N ARG A 57 O VAL A 77 +SHEET 1 C 8 LYS B 43 GLY B 48 0 +SHEET 2 C 8 PHE B 53 ILE B 66 -1 N ILE B 54 O ILE B 47 +SHEET 3 C 8 LEU B 10 ILE B 15 -1 O ARG B 14 N GLU B 65 +SHEET 4 C 8 GLN B 18 LEU B 24 -1 O GLN B 18 N ILE B 15 +SHEET 5 C 8 VAL B 84 ILE B 85 1 N ILE B 85 O LEU B 23 +SHEET 6 C 8 VAL B 32 LEU B 33 -1 O VAL B 32 N VAL B 84 +SHEET 7 C 8 HIS B 69 VAL B 77 1 O LEU B 76 N LEU B 33 +SHEET 8 C 8 PHE B 53 ILE B 66 -1 N ARG B 57 O VAL B 77 +SITE 1 AC1 5 LYS A 20 GLU A 21 ASN A 83 HOH A 535 +SITE 2 AC1 5 HOH A 549 +SITE 1 AC2 3 GLY A 73 THR A 74 ASN A 88 +SITE 1 AC3 2 PRO A 1 LYS B 70 +SITE 1 AC4 3 LYS A 7 ARG A 8 HOH A 529 +SITE 1 AC5 6 PRO A 39 GLY A 40 MET B 36 ASN B 37 +SITE 2 AC5 6 HOH B 815 HOH B 857 +SITE 1 AC6 6 ARG A 14 GLY A 16 GLY A 17 HOH A 563 +SITE 2 AC6 6 ARG B 14 GLY B 17 +SITE 1 AC7 4 GLY B 73 THR B 74 ASN B 88 HOH B 818 +SITE 1 AC8 4 PRO B 1 ARG B 57 HIS B 69 HOH B 856 +SITE 1 AC9 5 MET A 36 ASN A 37 HOH A 544 PRO B 39 +SITE 2 AC9 5 GLY B 40 +SITE 1 BC1 23 TRP A 6 ARG A 8 LEU A 23 ASP A 25 +SITE 2 BC1 23 GLY A 27 GLY A 48 GLY A 49 PHE A 53 +SITE 3 BC1 23 PRO A 81 ARG B 8 ASP B 25 GLY B 27 +SITE 4 BC1 23 ALA B 28 ASP B 29 ASP B 30 VAL B 32 +SITE 5 BC1 23 GLY B 48 GLY B 49 ILE B 50 PRO B 81 +SITE 6 BC1 23 HOH B 814 HOH B 820 HOH B 855 +CRYST1 51.020 58.950 61.590 90.00 90.00 90.00 P 21 21 21 8 +ORIGX1 1.000000 0.000000 0.000000 0.00000 +ORIGX2 0.000000 1.000000 0.000000 0.00000 +ORIGX3 0.000000 0.000000 1.000000 0.00000 +SCALE1 0.019438 0.000000 0.000000 0.00000 +SCALE2 0.000000 0.016833 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.016196 0.00000 +ATOM 1 N PRO A 1 12.582 14.271 30.237 1.00 28.96 N +ATOM 2 CA PRO A 1 11.708 15.202 29.489 1.00 29.77 C +ATOM 3 C PRO A 1 10.323 14.624 29.215 1.00 30.03 C +ATOM 4 O PRO A 1 10.064 13.449 29.479 1.00 30.76 O +ATOM 5 CB PRO A 1 12.417 15.502 28.176 1.00 29.61 C +ATOM 6 CG PRO A 1 13.198 14.221 27.969 1.00 28.81 C +ATOM 7 CD PRO A 1 13.702 13.850 29.377 1.00 28.34 C +ATOM 8 N GLN A 2 9.438 15.468 28.693 1.00 29.77 N +ATOM 9 CA GLN A 2 8.088 15.060 28.338 1.00 31.17 C +ATOM 10 C GLN A 2 8.017 15.171 26.828 1.00 31.43 C +ATOM 11 O GLN A 2 8.302 16.228 26.271 1.00 34.60 O +ATOM 12 CB GLN A 2 7.041 15.980 28.970 1.00 32.18 C +ATOM 13 CG GLN A 2 5.615 15.595 28.603 1.00 36.24 C +ATOM 14 CD GLN A 2 4.562 16.335 29.411 1.00 39.54 C +ATOM 15 OE1 GLN A 2 4.416 17.552 29.300 1.00 43.37 O +ATOM 16 NE2 GLN A 2 3.817 15.596 30.226 1.00 38.10 N +ATOM 17 N ILE A 3 7.645 14.081 26.169 1.00 29.09 N +ATOM 18 CA ILE A 3 7.564 14.055 24.714 1.00 27.56 C +ATOM 19 C ILE A 3 6.114 14.011 24.237 1.00 26.64 C +ATOM 20 O ILE A 3 5.369 13.096 24.604 1.00 26.81 O +ATOM 21 CB ILE A 3 8.267 12.802 24.144 1.00 28.89 C +ATOM 22 CG1 ILE A 3 9.663 12.638 24.758 1.00 27.77 C +ATOM 23 CG2 ILE A 3 8.336 12.901 22.623 1.00 28.00 C +ATOM 24 CD1 ILE A 3 10.674 13.628 24.269 1.00 28.49 C +ATOM 25 N THR A 4 5.709 14.981 23.418 1.00 23.29 N +ATOM 26 CA THR A 4 4.339 14.989 22.905 1.00 21.71 C +ATOM 27 C THR A 4 4.257 14.115 21.649 1.00 19.75 C +ATOM 28 O THR A 4 5.272 13.851 21.004 1.00 20.87 O +ATOM 29 CB THR A 4 3.853 16.422 22.588 1.00 21.21 C +ATOM 30 OG1 THR A 4 4.752 17.049 21.667 1.00 26.25 O +ATOM 31 CG2 THR A 4 3.776 17.252 23.861 1.00 19.71 C +ATOM 32 N LEU A 5 3.056 13.667 21.298 1.00 17.48 N +ATOM 33 CA LEU A 5 2.900 12.799 20.134 1.00 17.82 C +ATOM 34 C LEU A 5 2.303 13.437 18.879 1.00 18.65 C +ATOM 35 O LEU A 5 1.799 12.731 18.000 1.00 19.32 O +ATOM 36 CB LEU A 5 2.084 11.571 20.538 1.00 15.34 C +ATOM 37 CG LEU A 5 2.711 10.848 21.733 1.00 14.72 C +ATOM 38 CD1 LEU A 5 1.742 9.832 22.281 1.00 17.79 C +ATOM 39 CD2 LEU A 5 4.027 10.199 21.312 1.00 13.20 C +ATOM 40 N TRP A 6 2.360 14.762 18.783 1.00 19.04 N +ATOM 41 CA TRP A 6 1.831 15.441 17.602 1.00 21.97 C +ATOM 42 C TRP A 6 2.646 14.980 16.409 1.00 22.36 C +ATOM 43 O TRP A 6 2.133 14.863 15.296 1.00 22.64 O +ATOM 44 CB TRP A 6 1.949 16.960 17.734 1.00 21.42 C +ATOM 45 CG TRP A 6 1.100 17.516 18.813 1.00 23.30 C +ATOM 46 CD1 TRP A 6 1.521 18.050 19.992 1.00 22.11 C +ATOM 47 CD2 TRP A 6 -0.330 17.587 18.824 1.00 23.42 C +ATOM 48 NE1 TRP A 6 0.444 18.451 20.740 1.00 22.85 N +ATOM 49 CE2 TRP A 6 -0.705 18.180 20.047 1.00 23.68 C +ATOM 50 CE3 TRP A 6 -1.329 17.207 17.919 1.00 20.96 C +ATOM 51 CZ2 TRP A 6 -2.045 18.407 20.392 1.00 25.27 C +ATOM 52 CZ3 TRP A 6 -2.660 17.430 18.260 1.00 24.04 C +ATOM 53 CH2 TRP A 6 -3.005 18.026 19.487 1.00 22.45 C +ATOM 54 N LYS A 7 3.927 14.726 16.666 1.00 22.53 N +ATOM 55 CA LYS A 7 4.861 14.248 15.651 1.00 22.42 C +ATOM 56 C LYS A 7 5.459 12.947 16.157 1.00 20.12 C +ATOM 57 O LYS A 7 5.335 12.625 17.338 1.00 20.10 O +ATOM 58 CB LYS A 7 5.993 15.258 15.444 1.00 25.02 C +ATOM 59 CG LYS A 7 5.556 16.594 14.885 1.00 32.95 C +ATOM 60 CD LYS A 7 5.198 16.488 13.408 1.00 38.59 C +ATOM 61 CE LYS A 7 6.041 17.451 12.576 1.00 43.50 C +ATOM 62 NZ LYS A 7 5.699 17.426 11.125 1.00 47.61 N +ATOM 63 N ARG A 8 6.105 12.204 15.266 1.00 18.52 N +ATOM 64 CA ARG A 8 6.746 10.958 15.655 1.00 18.41 C +ATOM 65 C ARG A 8 7.721 11.270 16.773 1.00 18.66 C +ATOM 66 O ARG A 8 8.494 12.224 16.682 1.00 20.02 O +ATOM 67 CB ARG A 8 7.501 10.351 14.474 1.00 20.91 C +ATOM 68 CG ARG A 8 6.588 9.855 13.379 1.00 22.30 C +ATOM 69 CD ARG A 8 7.358 9.141 12.298 1.00 26.74 C +ATOM 70 NE ARG A 8 6.463 8.576 11.293 1.00 30.33 N +ATOM 71 CZ ARG A 8 6.875 7.947 10.198 1.00 30.80 C +ATOM 72 NH1 ARG A 8 8.174 7.802 9.965 1.00 31.98 N +ATOM 73 NH2 ARG A 8 5.990 7.460 9.338 1.00 29.14 N +ATOM 74 N PRO A 9 7.689 10.483 17.857 1.00 17.42 N +ATOM 75 CA PRO A 9 8.608 10.734 18.973 1.00 16.89 C +ATOM 76 C PRO A 9 10.049 10.354 18.624 1.00 17.53 C +ATOM 77 O PRO A 9 10.543 9.307 19.033 1.00 16.59 O +ATOM 78 CB PRO A 9 8.018 9.877 20.097 1.00 15.13 C +ATOM 79 CG PRO A 9 7.440 8.711 19.346 1.00 14.24 C +ATOM 80 CD PRO A 9 6.751 9.395 18.179 1.00 14.56 C +ATOM 81 N LEU A 10 10.714 11.219 17.865 1.00 18.71 N +ATOM 82 CA LEU A 10 12.088 10.990 17.447 1.00 20.55 C +ATOM 83 C LEU A 10 13.101 11.649 18.375 1.00 22.16 C +ATOM 84 O LEU A 10 13.007 12.843 18.652 1.00 24.69 O +ATOM 85 CB LEU A 10 12.290 11.520 16.031 1.00 20.65 C +ATOM 86 CG LEU A 10 11.471 10.831 14.942 1.00 24.12 C +ATOM 87 CD1 LEU A 10 11.548 11.643 13.655 1.00 24.31 C +ATOM 88 CD2 LEU A 10 11.986 9.410 14.729 1.00 24.69 C +ATOM 89 N VAL A 11 14.071 10.865 18.843 1.00 21.75 N +ATOM 90 CA VAL A 11 15.124 11.363 19.730 1.00 21.58 C +ATOM 91 C VAL A 11 16.493 10.937 19.217 1.00 21.40 C +ATOM 92 O VAL A 11 16.612 10.003 18.426 1.00 22.34 O +ATOM 93 CB VAL A 11 14.975 10.820 21.177 1.00 21.15 C +ATOM 94 CG1 VAL A 11 13.689 11.346 21.808 1.00 22.87 C +ATOM 95 CG2 VAL A 11 14.990 9.309 21.166 1.00 17.20 C +ATOM 96 N THR A 12 17.531 11.617 19.680 1.00 22.58 N +ATOM 97 CA THR A 12 18.888 11.296 19.259 1.00 23.06 C +ATOM 98 C THR A 12 19.502 10.206 20.136 1.00 21.64 C +ATOM 99 O THR A 12 19.397 10.250 21.364 1.00 20.81 O +ATOM 100 CB THR A 12 19.786 12.557 19.298 1.00 25.27 C +ATOM 101 OG1 THR A 12 19.295 13.522 18.358 1.00 27.23 O +ATOM 102 CG2 THR A 12 21.216 12.206 18.945 1.00 25.55 C +ATOM 103 N ILE A 13 20.121 9.219 19.495 1.00 20.62 N +ATOM 104 CA ILE A 13 20.770 8.127 20.212 1.00 22.22 C +ATOM 105 C ILE A 13 22.233 7.985 19.791 1.00 24.50 C +ATOM 106 O ILE A 13 22.642 8.429 18.716 1.00 23.24 O +ATOM 107 CB ILE A 13 20.071 6.756 19.965 1.00 19.12 C +ATOM 108 CG1 ILE A 13 20.174 6.371 18.490 1.00 17.93 C +ATOM 109 CG2 ILE A 13 18.619 6.817 20.415 1.00 21.36 C +ATOM 110 CD1 ILE A 13 19.677 4.970 18.178 1.00 17.53 C +ATOM 111 N ARG A 14 23.016 7.351 20.650 1.00 26.47 N +ATOM 112 CA ARG A 14 24.418 7.131 20.368 1.00 29.53 C +ATOM 113 C ARG A 14 24.719 5.648 20.534 1.00 29.44 C +ATOM 114 O ARG A 14 24.527 5.077 21.607 1.00 29.79 O +ATOM 115 CB ARG A 14 25.277 7.967 21.319 1.00 33.65 C +ATOM 116 CG ARG A 14 26.767 7.737 21.181 1.00 40.01 C +ATOM 117 CD ARG A 14 27.552 8.700 22.061 1.00 46.03 C +ATOM 118 NE ARG A 14 28.947 8.290 22.215 1.00 50.15 N +ATOM 119 CZ ARG A 14 29.807 8.150 21.211 1.00 52.53 C +ATOM 120 NH1 ARG A 14 29.426 8.388 19.962 1.00 53.96 N +ATOM 121 NH2 ARG A 14 31.053 7.768 21.459 1.00 54.49 N +ATOM 122 N ILE A 15 25.160 5.022 19.451 1.00 30.49 N +ATOM 123 CA ILE A 15 25.502 3.609 19.464 1.00 33.06 C +ATOM 124 C ILE A 15 26.664 3.371 18.513 1.00 36.28 C +ATOM 125 O ILE A 15 26.680 3.885 17.392 1.00 36.12 O +ATOM 126 CB ILE A 15 24.315 2.723 19.035 1.00 31.34 C +ATOM 127 CG1 ILE A 15 24.790 1.273 18.884 1.00 32.86 C +ATOM 128 CG2 ILE A 15 23.711 3.239 17.738 1.00 29.19 C +ATOM 129 CD1 ILE A 15 23.679 0.268 18.634 1.00 33.23 C +ATOM 130 N GLY A 16 27.636 2.586 18.964 1.00 39.55 N +ATOM 131 CA GLY A 16 28.793 2.312 18.136 1.00 43.81 C +ATOM 132 C GLY A 16 29.490 3.607 17.770 1.00 46.27 C +ATOM 133 O GLY A 16 30.028 3.745 16.671 1.00 48.24 O +ATOM 134 N GLY A 17 29.462 4.567 18.690 1.00 47.85 N +ATOM 135 CA GLY A 17 30.106 5.848 18.453 1.00 49.30 C +ATOM 136 C GLY A 17 29.389 6.757 17.470 1.00 49.33 C +ATOM 137 O GLY A 17 29.800 7.904 17.262 1.00 49.93 O +ATOM 138 N GLN A 18 28.316 6.259 16.865 1.00 47.60 N +ATOM 139 CA GLN A 18 27.562 7.050 15.903 1.00 46.64 C +ATOM 140 C GLN A 18 26.275 7.637 16.473 1.00 44.36 C +ATOM 141 O GLN A 18 25.603 7.010 17.294 1.00 44.35 O +ATOM 142 CB GLN A 18 27.219 6.200 14.680 1.00 49.88 C +ATOM 143 CG GLN A 18 28.424 5.629 13.959 1.00 52.70 C +ATOM 144 CD GLN A 18 28.051 4.983 12.641 1.00 54.85 C +ATOM 145 OE1 GLN A 18 27.253 4.044 12.598 1.00 55.43 O +ATOM 146 NE2 GLN A 18 28.627 5.486 11.554 1.00 56.09 N +ATOM 147 N LEU A 19 25.942 8.848 16.040 1.00 40.83 N +ATOM 148 CA LEU A 19 24.715 9.497 16.479 1.00 38.69 C +ATOM 149 C LEU A 19 23.632 9.191 15.452 1.00 36.12 C +ATOM 150 O LEU A 19 23.884 9.216 14.251 1.00 34.83 O +ATOM 151 CB LEU A 19 24.896 11.011 16.586 1.00 40.06 C +ATOM 152 CG LEU A 19 25.772 11.558 17.713 1.00 40.90 C +ATOM 153 CD1 LEU A 19 25.647 13.072 17.740 1.00 42.05 C +ATOM 154 CD2 LEU A 19 25.344 10.973 19.046 1.00 41.09 C +ATOM 155 N LYS A 20 22.431 8.889 15.926 1.00 33.65 N +ATOM 156 CA LYS A 20 21.324 8.581 15.033 1.00 31.35 C +ATOM 157 C LYS A 20 20.007 9.072 15.603 1.00 29.49 C +ATOM 158 O LYS A 20 19.924 9.442 16.771 1.00 29.22 O +ATOM 159 CB LYS A 20 21.233 7.072 14.811 1.00 32.36 C +ATOM 160 CG LYS A 20 22.402 6.483 14.056 1.00 36.08 C +ATOM 161 CD LYS A 20 22.275 4.986 13.924 1.00 37.77 C +ATOM 162 CE LYS A 20 23.396 4.430 13.062 1.00 41.91 C +ATOM 163 NZ LYS A 20 23.341 4.988 11.676 1.00 44.09 N +ATOM 164 N GLU A 21 18.979 9.077 14.765 1.00 28.18 N +ATOM 165 CA GLU A 21 17.648 9.474 15.194 1.00 28.94 C +ATOM 166 C GLU A 21 16.886 8.166 15.335 1.00 25.57 C +ATOM 167 O GLU A 21 16.959 7.308 14.457 1.00 23.65 O +ATOM 168 CB GLU A 21 16.980 10.354 14.142 1.00 33.15 C +ATOM 169 CG GLU A 21 17.710 11.659 13.873 1.00 41.47 C +ATOM 170 CD GLU A 21 16.981 12.866 14.436 1.00 45.68 C +ATOM 171 OE1 GLU A 21 15.834 13.124 14.003 1.00 45.77 O +ATOM 172 OE2 GLU A 21 17.558 13.554 15.307 1.00 47.26 O +ATOM 173 N ALA A 22 16.178 8.011 16.449 1.00 22.37 N +ATOM 174 CA ALA A 22 15.413 6.803 16.712 1.00 20.70 C +ATOM 175 C ALA A 22 14.056 7.126 17.327 1.00 19.86 C +ATOM 176 O ALA A 22 13.893 8.078 18.096 1.00 19.13 O +ATOM 177 CB ALA A 22 16.197 5.871 17.629 1.00 20.25 C +ATOM 178 N LEU A 23 13.086 6.300 16.977 1.00 18.44 N +ATOM 179 CA LEU A 23 11.715 6.449 17.425 1.00 18.31 C +ATOM 180 C LEU A 23 11.471 5.761 18.769 1.00 18.21 C +ATOM 181 O LEU A 23 11.809 4.589 18.938 1.00 18.56 O +ATOM 182 CB LEU A 23 10.814 5.855 16.344 1.00 18.06 C +ATOM 183 CG LEU A 23 9.296 5.893 16.388 1.00 21.23 C +ATOM 184 CD1 LEU A 23 8.765 7.303 16.136 1.00 21.41 C +ATOM 185 CD2 LEU A 23 8.798 4.948 15.312 1.00 22.70 C +ATOM 186 N LEU A 24 10.914 6.494 19.733 1.00 17.70 N +ATOM 187 CA LEU A 24 10.593 5.902 21.030 1.00 18.72 C +ATOM 188 C LEU A 24 9.278 5.182 20.765 1.00 19.06 C +ATOM 189 O LEU A 24 8.232 5.805 20.592 1.00 17.72 O +ATOM 190 CB LEU A 24 10.427 6.981 22.095 1.00 19.65 C +ATOM 191 CG LEU A 24 11.717 7.779 22.335 1.00 22.62 C +ATOM 192 CD1 LEU A 24 11.478 8.795 23.433 1.00 21.26 C +ATOM 193 CD2 LEU A 24 12.872 6.833 22.699 1.00 21.37 C +ATOM 194 N ASP A 25 9.349 3.858 20.735 1.00 16.20 N +ATOM 195 CA ASP A 25 8.200 3.032 20.391 1.00 14.54 C +ATOM 196 C ASP A 25 7.701 2.126 21.507 1.00 13.37 C +ATOM 197 O ASP A 25 8.310 1.088 21.774 1.00 14.72 O +ATOM 198 CB ASP A 25 8.603 2.174 19.194 1.00 16.09 C +ATOM 199 CG ASP A 25 7.428 1.578 18.480 1.00 16.74 C +ATOM 200 OD1 ASP A 25 6.349 1.461 19.100 1.00 19.36 O +ATOM 201 OD2 ASP A 25 7.603 1.219 17.299 1.00 14.42 O +ATOM 202 N THR A 26 6.590 2.492 22.142 1.00 12.18 N +ATOM 203 CA THR A 26 6.042 1.666 23.222 1.00 12.24 C +ATOM 204 C THR A 26 5.420 0.366 22.729 1.00 12.52 C +ATOM 205 O THR A 26 5.159 -0.534 23.526 1.00 12.28 O +ATOM 206 CB THR A 26 4.960 2.400 24.021 1.00 10.46 C +ATOM 207 OG1 THR A 26 3.988 2.941 23.119 1.00 10.04 O +ATOM 208 CG2 THR A 26 5.572 3.503 24.858 1.00 8.48 C +ATOM 209 N GLY A 27 5.172 0.274 21.423 1.00 13.71 N +ATOM 210 CA GLY A 27 4.572 -0.930 20.862 1.00 14.69 C +ATOM 211 C GLY A 27 5.573 -1.971 20.385 1.00 13.26 C +ATOM 212 O GLY A 27 5.203 -3.065 19.949 1.00 12.15 O +ATOM 213 N ALA A 28 6.851 -1.632 20.463 1.00 14.67 N +ATOM 214 CA ALA A 28 7.895 -2.548 20.039 1.00 17.09 C +ATOM 215 C ALA A 28 8.487 -3.251 21.260 1.00 17.89 C +ATOM 216 O ALA A 28 8.903 -2.590 22.215 1.00 17.54 O +ATOM 217 CB ALA A 28 8.980 -1.777 19.283 1.00 15.43 C +ATOM 218 N ASP A 29 8.506 -4.584 21.238 1.00 18.15 N +ATOM 219 CA ASP A 29 9.068 -5.342 22.352 1.00 21.70 C +ATOM 220 C ASP A 29 10.587 -5.221 22.347 1.00 21.97 C +ATOM 221 O ASP A 29 11.215 -5.086 23.400 1.00 22.23 O +ATOM 222 CB ASP A 29 8.719 -6.829 22.258 1.00 25.02 C +ATOM 223 CG ASP A 29 7.237 -7.098 22.367 1.00 28.30 C +ATOM 224 OD1 ASP A 29 6.510 -6.281 22.968 1.00 32.17 O +ATOM 225 OD2 ASP A 29 6.803 -8.152 21.864 1.00 31.09 O +ATOM 226 N ASP A 30 11.162 -5.270 21.148 1.00 19.90 N +ATOM 227 CA ASP A 30 12.605 -5.195 20.971 1.00 18.67 C +ATOM 228 C ASP A 30 13.046 -3.885 20.334 1.00 18.01 C +ATOM 229 O ASP A 30 12.227 -3.041 19.983 1.00 16.90 O +ATOM 230 CB ASP A 30 13.074 -6.358 20.099 1.00 20.65 C +ATOM 231 CG ASP A 30 12.459 -7.679 20.518 1.00 26.58 C +ATOM 232 OD1 ASP A 30 12.719 -8.133 21.653 1.00 28.45 O +ATOM 233 OD2 ASP A 30 11.704 -8.259 19.710 1.00 28.60 O +ATOM 234 N THR A 31 14.357 -3.737 20.189 1.00 16.77 N +ATOM 235 CA THR A 31 14.955 -2.556 19.585 1.00 16.96 C +ATOM 236 C THR A 31 15.503 -2.980 18.220 1.00 17.37 C +ATOM 237 O THR A 31 16.271 -3.936 18.120 1.00 17.46 O +ATOM 238 CB THR A 31 16.087 -2.008 20.494 1.00 17.00 C +ATOM 239 OG1 THR A 31 15.503 -1.476 21.691 1.00 14.13 O +ATOM 240 CG2 THR A 31 16.904 -0.920 19.780 1.00 11.85 C +ATOM 241 N VAL A 32 15.095 -2.275 17.171 1.00 16.54 N +ATOM 242 CA VAL A 32 15.523 -2.611 15.821 1.00 17.11 C +ATOM 243 C VAL A 32 16.175 -1.427 15.142 1.00 17.92 C +ATOM 244 O VAL A 32 15.565 -0.368 14.992 1.00 19.45 O +ATOM 245 CB VAL A 32 14.323 -3.077 14.970 1.00 18.73 C +ATOM 246 CG1 VAL A 32 14.807 -3.659 13.654 1.00 19.67 C +ATOM 247 CG2 VAL A 32 13.520 -4.107 15.738 1.00 20.30 C +ATOM 248 N LEU A 33 17.419 -1.606 14.720 1.00 17.45 N +ATOM 249 CA LEU A 33 18.138 -0.521 14.075 1.00 20.14 C +ATOM 250 C LEU A 33 18.392 -0.800 12.612 1.00 19.67 C +ATOM 251 O LEU A 33 18.478 -1.952 12.197 1.00 20.45 O +ATOM 252 CB LEU A 33 19.470 -0.284 14.780 1.00 20.15 C +ATOM 253 CG LEU A 33 19.369 -0.122 16.297 1.00 24.94 C +ATOM 254 CD1 LEU A 33 20.753 0.172 16.876 1.00 25.98 C +ATOM 255 CD2 LEU A 33 18.393 0.998 16.628 1.00 23.82 C +ATOM 256 N GLU A 34 18.499 0.268 11.832 1.00 22.45 N +ATOM 257 CA GLU A 34 18.774 0.149 10.408 1.00 26.58 C +ATOM 258 C GLU A 34 20.123 -0.547 10.233 1.00 26.01 C +ATOM 259 O GLU A 34 20.984 -0.484 11.113 1.00 23.95 O +ATOM 260 CB GLU A 34 18.817 1.534 9.767 1.00 30.20 C +ATOM 261 CG GLU A 34 17.575 2.370 10.044 1.00 38.70 C +ATOM 262 CD GLU A 34 17.509 3.630 9.200 1.00 44.18 C +ATOM 263 OE1 GLU A 34 18.433 4.465 9.298 1.00 46.42 O +ATOM 264 OE2 GLU A 34 16.528 3.783 8.438 1.00 47.52 O +ATOM 265 N GLU A 35 20.296 -1.215 9.100 1.00 27.12 N +ATOM 266 CA GLU A 35 21.532 -1.928 8.805 1.00 28.70 C +ATOM 267 C GLU A 35 22.794 -1.142 9.154 1.00 28.96 C +ATOM 268 O GLU A 35 22.959 0.000 8.736 1.00 29.43 O +ATOM 269 CB GLU A 35 21.572 -2.289 7.327 1.00 31.68 C +ATOM 270 CG GLU A 35 22.760 -3.138 6.939 1.00 34.18 C +ATOM 271 CD GLU A 35 22.843 -4.396 7.772 1.00 37.63 C +ATOM 272 OE1 GLU A 35 21.800 -5.073 7.920 1.00 39.12 O +ATOM 273 OE2 GLU A 35 23.945 -4.704 8.275 1.00 38.59 O +ATOM 274 N MET A 36 23.675 -1.762 9.931 1.00 29.64 N +ATOM 275 CA MET A 36 24.945 -1.155 10.323 1.00 33.03 C +ATOM 276 C MET A 36 25.850 -2.305 10.732 1.00 33.79 C +ATOM 277 O MET A 36 25.394 -3.253 11.367 1.00 33.68 O +ATOM 278 CB MET A 36 24.755 -0.175 11.483 1.00 35.28 C +ATOM 279 CG MET A 36 24.488 -0.808 12.832 1.00 39.02 C +ATOM 280 SD MET A 36 24.110 0.461 14.062 1.00 44.31 S +ATOM 281 CE MET A 36 25.665 1.366 14.112 1.00 41.19 C +ATOM 282 N ASN A 37 27.127 -2.229 10.376 1.00 35.27 N +ATOM 283 CA ASN A 37 28.035 -3.322 10.688 1.00 38.44 C +ATOM 284 C ASN A 37 28.791 -3.235 12.014 1.00 37.89 C +ATOM 285 O ASN A 37 29.966 -2.865 12.062 1.00 37.18 O +ATOM 286 CB ASN A 37 29.021 -3.520 9.532 1.00 41.22 C +ATOM 287 CG ASN A 37 29.527 -4.952 9.442 1.00 45.90 C +ATOM 288 OD1 ASN A 37 30.224 -5.318 8.496 1.00 50.50 O +ATOM 289 ND2 ASN A 37 29.173 -5.770 10.430 1.00 47.22 N +ATOM 290 N LEU A 38 28.105 -3.605 13.089 1.00 36.75 N +ATOM 291 CA LEU A 38 28.695 -3.593 14.417 1.00 36.37 C +ATOM 292 C LEU A 38 29.613 -4.790 14.605 1.00 35.76 C +ATOM 293 O LEU A 38 29.341 -5.876 14.107 1.00 37.91 O +ATOM 294 CB LEU A 38 27.601 -3.646 15.480 1.00 37.10 C +ATOM 295 CG LEU A 38 26.775 -2.386 15.714 1.00 38.17 C +ATOM 296 CD1 LEU A 38 25.572 -2.724 16.576 1.00 39.36 C +ATOM 297 CD2 LEU A 38 27.642 -1.331 16.373 1.00 37.65 C +ATOM 298 N PRO A 39 30.723 -4.602 15.325 1.00 35.47 N +ATOM 299 CA PRO A 39 31.648 -5.711 15.556 1.00 34.59 C +ATOM 300 C PRO A 39 31.041 -6.657 16.591 1.00 34.46 C +ATOM 301 O PRO A 39 30.151 -6.271 17.350 1.00 32.93 O +ATOM 302 CB PRO A 39 32.890 -5.007 16.087 1.00 35.63 C +ATOM 303 CG PRO A 39 32.298 -3.868 16.873 1.00 35.09 C +ATOM 304 CD PRO A 39 31.227 -3.356 15.933 1.00 34.65 C +ATOM 305 N GLY A 40 31.517 -7.894 16.621 1.00 34.42 N +ATOM 306 CA GLY A 40 30.996 -8.840 17.586 1.00 35.38 C +ATOM 307 C GLY A 40 30.176 -9.962 16.981 1.00 36.41 C +ATOM 308 O GLY A 40 29.787 -9.917 15.811 1.00 36.73 O +ATOM 309 N ARG A 41 29.921 -10.981 17.792 1.00 35.63 N +ATOM 310 CA ARG A 41 29.143 -12.123 17.351 1.00 35.26 C +ATOM 311 C ARG A 41 27.661 -11.780 17.435 1.00 35.29 C +ATOM 312 O ARG A 41 27.255 -10.885 18.183 1.00 33.90 O +ATOM 313 CB ARG A 41 29.453 -13.334 18.226 1.00 34.41 C +ATOM 314 N TRP A 42 26.857 -12.490 16.656 1.00 33.84 N +ATOM 315 CA TRP A 42 25.419 -12.278 16.660 1.00 33.03 C +ATOM 316 C TRP A 42 24.712 -13.560 16.265 1.00 32.33 C +ATOM 317 O TRP A 42 25.313 -14.469 15.693 1.00 31.29 O +ATOM 318 CB TRP A 42 25.028 -11.153 15.691 1.00 32.84 C +ATOM 319 CG TRP A 42 25.624 -11.294 14.333 1.00 33.01 C +ATOM 320 CD1 TRP A 42 26.788 -10.742 13.890 1.00 35.18 C +ATOM 321 CD2 TRP A 42 25.115 -12.081 13.250 1.00 33.56 C +ATOM 322 NE1 TRP A 42 27.041 -11.137 12.598 1.00 36.53 N +ATOM 323 CE2 TRP A 42 26.029 -11.961 12.181 1.00 35.85 C +ATOM 324 CE3 TRP A 42 23.977 -12.880 13.081 1.00 32.61 C +ATOM 325 CZ2 TRP A 42 25.841 -12.609 10.956 1.00 36.54 C +ATOM 326 CZ3 TRP A 42 23.789 -13.526 11.865 1.00 33.93 C +ATOM 327 CH2 TRP A 42 24.718 -13.387 10.817 1.00 36.16 C +ATOM 328 N LYS A 43 23.431 -13.640 16.586 1.00 33.40 N +ATOM 329 CA LYS A 43 22.650 -14.809 16.235 1.00 34.02 C +ATOM 330 C LYS A 43 21.527 -14.365 15.308 1.00 31.03 C +ATOM 331 O LYS A 43 20.982 -13.273 15.460 1.00 30.59 O +ATOM 332 CB LYS A 43 22.107 -15.483 17.502 1.00 37.08 C +ATOM 333 CG LYS A 43 21.432 -14.550 18.490 1.00 42.03 C +ATOM 334 CD LYS A 43 21.351 -15.186 19.878 1.00 46.75 C +ATOM 335 CE LYS A 43 20.596 -16.510 19.850 1.00 50.54 C +ATOM 336 NZ LYS A 43 20.519 -17.152 21.197 1.00 52.70 N +ATOM 337 N PRO A 44 21.190 -15.194 14.311 1.00 29.38 N +ATOM 338 CA PRO A 44 20.124 -14.860 13.364 1.00 25.06 C +ATOM 339 C PRO A 44 18.778 -14.892 14.071 1.00 23.95 C +ATOM 340 O PRO A 44 18.591 -15.653 15.023 1.00 20.37 O +ATOM 341 CB PRO A 44 20.248 -15.960 12.321 1.00 26.26 C +ATOM 342 CG PRO A 44 20.624 -17.142 13.162 1.00 26.44 C +ATOM 343 CD PRO A 44 21.696 -16.559 14.067 1.00 29.01 C +ATOM 344 N LYS A 45 17.842 -14.071 13.606 1.00 25.09 N +ATOM 345 CA LYS A 45 16.524 -14.021 14.222 1.00 26.54 C +ATOM 346 C LYS A 45 15.450 -13.464 13.285 1.00 26.99 C +ATOM 347 O LYS A 45 15.743 -12.775 12.302 1.00 23.91 O +ATOM 348 CB LYS A 45 16.592 -13.188 15.505 1.00 28.12 C +ATOM 349 CG LYS A 45 15.313 -13.163 16.333 1.00 33.37 C +ATOM 350 CD LYS A 45 15.509 -12.329 17.596 1.00 36.08 C +ATOM 351 CE LYS A 45 14.224 -12.174 18.395 1.00 39.37 C +ATOM 352 NZ LYS A 45 13.749 -13.456 18.981 1.00 42.31 N +ATOM 353 N MET A 46 14.203 -13.786 13.611 1.00 26.98 N +ATOM 354 CA MET A 46 13.042 -13.347 12.849 1.00 26.81 C +ATOM 355 C MET A 46 12.145 -12.527 13.764 1.00 25.53 C +ATOM 356 O MET A 46 11.862 -12.940 14.888 1.00 24.15 O +ATOM 357 CB MET A 46 12.248 -14.556 12.344 1.00 26.53 C +ATOM 358 CG MET A 46 13.020 -15.452 11.403 1.00 30.25 C +ATOM 359 SD MET A 46 13.289 -14.649 9.838 1.00 31.22 S +ATOM 360 CE MET A 46 12.106 -15.520 8.797 1.00 31.81 C +ATOM 361 N ILE A 47 11.714 -11.365 13.286 1.00 22.44 N +ATOM 362 CA ILE A 47 10.823 -10.522 14.059 1.00 22.54 C +ATOM 363 C ILE A 47 9.662 -10.122 13.167 1.00 22.64 C +ATOM 364 O ILE A 47 9.833 -9.870 11.969 1.00 21.27 O +ATOM 365 CB ILE A 47 11.527 -9.256 14.594 1.00 25.41 C +ATOM 366 CG1 ILE A 47 12.240 -8.529 13.455 1.00 26.15 C +ATOM 367 CG2 ILE A 47 12.497 -9.632 15.697 1.00 27.75 C +ATOM 368 CD1 ILE A 47 12.942 -7.274 13.888 1.00 29.91 C +ATOM 369 N GLY A 48 8.474 -10.085 13.755 1.00 22.43 N +ATOM 370 CA GLY A 48 7.300 -9.728 12.998 1.00 25.30 C +ATOM 371 C GLY A 48 6.778 -8.346 13.318 1.00 27.90 C +ATOM 372 O GLY A 48 6.697 -7.938 14.479 1.00 28.51 O +ATOM 373 N GLY A 49 6.444 -7.615 12.265 1.00 28.46 N +ATOM 374 CA GLY A 49 5.888 -6.287 12.423 1.00 28.67 C +ATOM 375 C GLY A 49 4.645 -6.287 11.566 1.00 28.67 C +ATOM 376 O GLY A 49 4.236 -7.338 11.076 1.00 29.34 O +ATOM 377 N 1ILE A 50 4.022 -5.130 11.385 0.50 27.83 N +ATOM 378 N 2ILE A 50 4.041 -5.119 11.389 0.50 28.36 N +ATOM 379 CA 1ILE A 50 2.801 -5.050 10.589 0.50 28.02 C +ATOM 380 CA 2ILE A 50 2.877 -5.026 10.528 0.50 29.05 C +ATOM 381 C 1ILE A 50 2.794 -5.775 9.237 0.50 27.32 C +ATOM 382 C 2ILE A 50 3.445 -5.373 9.157 0.50 28.48 C +ATOM 383 O 1ILE A 50 1.901 -6.581 8.980 0.50 27.06 O +ATOM 384 O 2ILE A 50 4.561 -4.973 8.828 0.50 28.64 O +ATOM 385 CB 1ILE A 50 2.382 -3.570 10.367 0.50 29.07 C +ATOM 386 CB 2ILE A 50 2.303 -3.586 10.494 0.50 30.19 C +ATOM 387 CG11ILE A 50 1.920 -2.959 11.694 0.50 29.78 C +ATOM 388 CG12ILE A 50 1.731 -3.216 11.867 0.50 30.98 C +ATOM 389 CG21ILE A 50 1.269 -3.481 9.338 0.50 29.83 C +ATOM 390 CG22ILE A 50 1.234 -3.470 9.421 0.50 30.81 C +ATOM 391 CD11ILE A 50 0.773 -3.710 12.371 0.50 28.63 C +ATOM 392 CD12ILE A 50 0.625 -4.135 12.354 0.50 30.24 C +ATOM 393 N 1GLY A 51 3.779 -5.510 8.382 0.50 27.12 N +ATOM 394 N 2GLY A 51 2.701 -6.136 8.369 0.50 28.56 N +ATOM 395 CA 1GLY A 51 3.795 -6.138 7.067 0.50 27.26 C +ATOM 396 CA 2GLY A 51 3.194 -6.498 7.055 0.50 28.18 C +ATOM 397 C 1GLY A 51 4.438 -7.507 6.910 0.50 26.82 C +ATOM 398 C 2GLY A 51 3.854 -7.863 6.998 0.50 27.22 C +ATOM 399 O 1GLY A 51 4.729 -7.926 5.791 0.50 27.45 O +ATOM 400 O 2GLY A 51 3.668 -8.594 6.026 0.50 27.48 O +ATOM 401 N GLY A 52 4.634 -8.216 8.016 1.00 27.23 N +ATOM 402 CA GLY A 52 5.269 -9.524 7.986 1.00 25.98 C +ATOM 403 C GLY A 52 6.546 -9.618 8.808 1.00 24.86 C +ATOM 404 O GLY A 52 6.794 -8.789 9.685 1.00 24.65 O +ATOM 405 N PHE A 53 7.351 -10.638 8.522 1.00 22.31 N +ATOM 406 CA PHE A 53 8.607 -10.874 9.223 1.00 20.07 C +ATOM 407 C PHE A 53 9.824 -10.471 8.413 1.00 19.75 C +ATOM 408 O PHE A 53 9.829 -10.559 7.191 1.00 20.81 O +ATOM 409 CB PHE A 53 8.769 -12.356 9.565 1.00 19.09 C +ATOM 410 CG PHE A 53 7.937 -12.813 10.720 1.00 18.12 C +ATOM 411 CD1 PHE A 53 6.563 -12.994 10.582 1.00 16.69 C +ATOM 412 CD2 PHE A 53 8.528 -13.058 11.956 1.00 15.14 C +ATOM 413 CE1 PHE A 53 5.795 -13.410 11.657 1.00 12.53 C +ATOM 414 CE2 PHE A 53 7.758 -13.472 13.033 1.00 15.61 C +ATOM 415 CZ PHE A 53 6.390 -13.647 12.878 1.00 12.52 C +ATOM 416 N ILE A 54 10.865 -10.039 9.109 1.00 19.18 N +ATOM 417 CA ILE A 54 12.111 -9.681 8.458 1.00 18.53 C +ATOM 418 C ILE A 54 13.235 -10.374 9.225 1.00 19.33 C +ATOM 419 O ILE A 54 13.148 -10.571 10.440 1.00 18.09 O +ATOM 420 CB ILE A 54 12.357 -8.166 8.461 1.00 19.61 C +ATOM 421 CG1 ILE A 54 12.398 -7.647 9.899 1.00 20.05 C +ATOM 422 CG2 ILE A 54 11.279 -7.462 7.652 1.00 20.47 C +ATOM 423 CD1 ILE A 54 13.063 -6.293 10.024 1.00 21.71 C +ATOM 424 N LYS A 55 14.284 -10.757 8.513 1.00 18.45 N +ATOM 425 CA LYS A 55 15.405 -11.426 9.141 1.00 20.98 C +ATOM 426 C LYS A 55 16.327 -10.350 9.697 1.00 19.96 C +ATOM 427 O LYS A 55 16.636 -9.376 9.008 1.00 19.22 O +ATOM 428 CB LYS A 55 16.130 -12.295 8.109 1.00 23.59 C +ATOM 429 CG LYS A 55 17.213 -13.195 8.674 1.00 30.57 C +ATOM 430 CD LYS A 55 17.770 -14.105 7.582 1.00 35.48 C +ATOM 431 CE LYS A 55 18.960 -14.916 8.076 1.00 40.04 C +ATOM 432 NZ LYS A 55 20.085 -14.045 8.538 1.00 43.68 N +ATOM 433 N VAL A 56 16.741 -10.510 10.950 1.00 18.45 N +ATOM 434 CA VAL A 56 17.624 -9.537 11.582 1.00 19.56 C +ATOM 435 C VAL A 56 18.760 -10.217 12.321 1.00 20.27 C +ATOM 436 O VAL A 56 18.715 -11.416 12.603 1.00 18.65 O +ATOM 437 CB VAL A 56 16.865 -8.643 12.608 1.00 20.65 C +ATOM 438 CG1 VAL A 56 15.751 -7.881 11.916 1.00 20.60 C +ATOM 439 CG2 VAL A 56 16.304 -9.501 13.741 1.00 23.04 C +ATOM 440 N ARG A 57 19.779 -9.437 12.646 1.00 22.10 N +ATOM 441 CA ARG A 57 20.916 -9.961 13.376 1.00 23.01 C +ATOM 442 C ARG A 57 20.868 -9.434 14.799 1.00 22.76 C +ATOM 443 O ARG A 57 20.803 -8.231 15.034 1.00 25.15 O +ATOM 444 CB ARG A 57 22.206 -9.572 12.658 1.00 24.16 C +ATOM 445 CG ARG A 57 22.350 -10.331 11.348 1.00 30.19 C +ATOM 446 CD ARG A 57 23.606 -9.981 10.563 1.00 35.84 C +ATOM 447 NE ARG A 57 23.595 -8.603 10.087 1.00 39.05 N +ATOM 448 CZ ARG A 57 24.397 -7.658 10.558 1.00 40.50 C +ATOM 449 NH1 ARG A 57 25.268 -7.958 11.512 1.00 40.32 N +ATOM 450 NH2 ARG A 57 24.324 -6.421 10.086 1.00 41.65 N +ATOM 451 N GLN A 58 20.877 -10.351 15.754 1.00 22.36 N +ATOM 452 CA GLN A 58 20.808 -9.978 17.156 1.00 23.67 C +ATOM 453 C GLN A 58 22.168 -9.833 17.835 1.00 23.84 C +ATOM 454 O GLN A 58 22.975 -10.764 17.850 1.00 23.64 O +ATOM 455 CB GLN A 58 19.973 -11.007 17.919 1.00 21.98 C +ATOM 456 CG GLN A 58 19.894 -10.771 19.418 1.00 24.18 C +ATOM 457 CD GLN A 58 19.242 -11.932 20.134 1.00 26.81 C +ATOM 458 OE1 GLN A 58 18.159 -12.368 19.760 1.00 28.49 O +ATOM 459 NE2 GLN A 58 19.902 -12.445 21.168 1.00 29.44 N +ATOM 460 N TYR A 59 22.411 -8.651 18.390 1.00 24.40 N +ATOM 461 CA TYR A 59 23.642 -8.374 19.120 1.00 23.69 C +ATOM 462 C TYR A 59 23.256 -8.171 20.582 1.00 23.33 C +ATOM 463 O TYR A 59 22.274 -7.492 20.869 1.00 21.55 O +ATOM 464 CB TYR A 59 24.306 -7.102 18.604 1.00 22.72 C +ATOM 465 CG TYR A 59 24.885 -7.208 17.218 1.00 24.72 C +ATOM 466 CD1 TYR A 59 24.078 -7.094 16.090 1.00 25.05 C +ATOM 467 CD2 TYR A 59 26.257 -7.380 17.034 1.00 25.81 C +ATOM 468 CE1 TYR A 59 24.628 -7.143 14.808 1.00 26.77 C +ATOM 469 CE2 TYR A 59 26.817 -7.430 15.760 1.00 25.32 C +ATOM 470 CZ TYR A 59 26.000 -7.309 14.653 1.00 27.19 C +ATOM 471 OH TYR A 59 26.560 -7.347 13.397 1.00 28.60 O +ATOM 472 N ASP A 60 24.019 -8.751 21.504 1.00 24.12 N +ATOM 473 CA ASP A 60 23.710 -8.601 22.922 1.00 26.38 C +ATOM 474 C ASP A 60 24.654 -7.650 23.632 1.00 25.32 C +ATOM 475 O ASP A 60 25.766 -7.407 23.171 1.00 26.06 O +ATOM 476 CB ASP A 60 23.750 -9.954 23.642 1.00 30.86 C +ATOM 477 CG ASP A 60 22.757 -10.948 23.075 1.00 35.51 C +ATOM 478 OD1 ASP A 60 21.599 -10.555 22.809 1.00 36.46 O +ATOM 479 OD2 ASP A 60 23.136 -12.127 22.907 1.00 38.52 O +ATOM 480 N GLN A 61 24.185 -7.122 24.760 1.00 26.00 N +ATOM 481 CA GLN A 61 24.945 -6.208 25.611 1.00 25.98 C +ATOM 482 C GLN A 61 25.591 -5.038 24.895 1.00 24.30 C +ATOM 483 O GLN A 61 26.784 -4.783 25.047 1.00 23.54 O +ATOM 484 CB GLN A 61 26.009 -6.985 26.391 1.00 28.61 C +ATOM 485 CG GLN A 61 25.422 -7.959 27.398 1.00 34.11 C +ATOM 486 CD GLN A 61 24.425 -7.291 28.329 1.00 39.79 C +ATOM 487 OE1 GLN A 61 24.773 -6.375 29.074 1.00 43.34 O +ATOM 488 NE2 GLN A 61 23.175 -7.741 28.285 1.00 42.81 N +ATOM 489 N ILE A 62 24.794 -4.318 24.120 1.00 23.30 N +ATOM 490 CA ILE A 62 25.301 -3.173 23.395 1.00 22.56 C +ATOM 491 C ILE A 62 24.995 -1.902 24.180 1.00 23.45 C +ATOM 492 O ILE A 62 23.856 -1.684 24.598 1.00 22.55 O +ATOM 493 CB ILE A 62 24.658 -3.073 22.007 1.00 21.90 C +ATOM 494 CG1 ILE A 62 24.883 -4.380 21.239 1.00 22.40 C +ATOM 495 CG2 ILE A 62 25.247 -1.894 21.249 1.00 23.11 C +ATOM 496 CD1 ILE A 62 26.336 -4.699 20.947 1.00 18.86 C +ATOM 497 N PRO A 63 26.022 -1.065 24.420 1.00 22.99 N +ATOM 498 CA PRO A 63 25.871 0.195 25.154 1.00 23.54 C +ATOM 499 C PRO A 63 25.189 1.196 24.227 1.00 25.22 C +ATOM 500 O PRO A 63 25.623 1.393 23.093 1.00 24.19 O +ATOM 501 CB PRO A 63 27.314 0.613 25.446 1.00 22.05 C +ATOM 502 CG PRO A 63 28.097 -0.663 25.332 1.00 24.58 C +ATOM 503 CD PRO A 63 27.443 -1.346 24.165 1.00 23.76 C +ATOM 504 N ILE A 64 24.122 1.823 24.694 1.00 26.50 N +ATOM 505 CA ILE A 64 23.431 2.790 23.862 1.00 28.50 C +ATOM 506 C ILE A 64 22.961 3.950 24.716 1.00 29.49 C +ATOM 507 O ILE A 64 22.405 3.751 25.792 1.00 30.64 O +ATOM 508 CB ILE A 64 22.221 2.147 23.143 1.00 29.47 C +ATOM 509 CG1 ILE A 64 21.534 3.179 22.248 1.00 29.93 C +ATOM 510 CG2 ILE A 64 21.239 1.604 24.166 1.00 31.68 C +ATOM 511 CD1 ILE A 64 20.448 2.596 21.379 1.00 31.27 C +ATOM 512 N GLU A 65 23.205 5.166 24.239 1.00 29.34 N +ATOM 513 CA GLU A 65 22.791 6.349 24.970 1.00 32.54 C +ATOM 514 C GLU A 65 21.564 6.951 24.293 1.00 32.52 C +ATOM 515 O GLU A 65 21.606 7.346 23.127 1.00 31.23 O +ATOM 516 CB GLU A 65 23.935 7.362 25.026 1.00 33.93 C +ATOM 517 CG GLU A 65 23.604 8.608 25.809 1.00 39.87 C +ATOM 518 CD GLU A 65 24.840 9.398 26.182 1.00 43.95 C +ATOM 519 OE1 GLU A 65 25.631 9.734 25.272 1.00 43.37 O +ATOM 520 OE2 GLU A 65 25.015 9.680 27.389 1.00 45.69 O +ATOM 521 N ILE A 66 20.467 7.006 25.038 1.00 32.42 N +ATOM 522 CA ILE A 66 19.221 7.531 24.517 1.00 32.33 C +ATOM 523 C ILE A 66 18.925 8.906 25.086 1.00 34.57 C +ATOM 524 O ILE A 66 18.696 9.061 26.290 1.00 31.36 O +ATOM 525 CB ILE A 66 18.045 6.599 24.856 1.00 31.56 C +ATOM 526 CG1 ILE A 66 18.375 5.175 24.413 1.00 30.69 C +ATOM 527 CG2 ILE A 66 16.781 7.071 24.152 1.00 30.98 C +ATOM 528 CD1 ILE A 66 17.443 4.138 24.970 1.00 33.15 C +ATOM 529 N CYS A 67 18.936 9.900 24.202 1.00 36.39 N +ATOM 530 CA CYS A 67 18.648 11.273 24.580 1.00 37.50 C +ATOM 531 C CYS A 67 19.371 11.638 25.869 1.00 36.32 C +ATOM 532 O CYS A 67 18.794 12.258 26.761 1.00 35.14 O +ATOM 533 CB CYS A 67 17.137 11.437 24.755 1.00 40.22 C +ATOM 534 SG CYS A 67 16.574 13.138 24.797 1.00 45.67 S +ATOM 535 N GLY A 68 20.632 11.229 25.967 1.00 37.23 N +ATOM 536 CA GLY A 68 21.422 11.533 27.146 1.00 36.47 C +ATOM 537 C GLY A 68 21.443 10.471 28.231 1.00 37.13 C +ATOM 538 O GLY A 68 22.361 10.452 29.053 1.00 38.36 O +ATOM 539 N HIS A 69 20.443 9.593 28.257 1.00 34.97 N +ATOM 540 CA HIS A 69 20.404 8.549 29.273 1.00 32.41 C +ATOM 541 C HIS A 69 21.034 7.259 28.763 1.00 32.11 C +ATOM 542 O HIS A 69 20.787 6.830 27.633 1.00 30.90 O +ATOM 543 CB HIS A 69 18.969 8.267 29.715 1.00 33.42 C +ATOM 544 CG HIS A 69 18.263 9.457 30.287 1.00 34.75 C +ATOM 545 ND1 HIS A 69 17.396 9.362 31.355 1.00 34.27 N +ATOM 546 CD2 HIS A 69 18.257 10.757 29.913 1.00 33.55 C +ATOM 547 CE1 HIS A 69 16.886 10.552 31.613 1.00 34.03 C +ATOM 548 NE2 HIS A 69 17.392 11.416 30.752 1.00 34.42 N +ATOM 549 N LYS A 70 21.841 6.636 29.613 1.00 31.05 N +ATOM 550 CA LYS A 70 22.517 5.403 29.249 1.00 29.93 C +ATOM 551 C LYS A 70 21.677 4.162 29.496 1.00 28.68 C +ATOM 552 O LYS A 70 20.882 4.091 30.439 1.00 27.06 O +ATOM 553 CB LYS A 70 23.833 5.275 30.011 1.00 33.11 C +ATOM 554 CG LYS A 70 24.832 6.374 29.712 1.00 38.22 C +ATOM 555 CD LYS A 70 26.076 6.202 30.560 1.00 42.61 C +ATOM 556 CE LYS A 70 26.998 7.398 30.433 1.00 46.44 C +ATOM 557 NZ LYS A 70 28.167 7.274 31.345 1.00 50.12 N +ATOM 558 N ALA A 71 21.871 3.182 28.627 1.00 26.33 N +ATOM 559 CA ALA A 71 21.170 1.919 28.713 1.00 26.34 C +ATOM 560 C ALA A 71 22.079 0.918 28.034 1.00 26.26 C +ATOM 561 O ALA A 71 23.043 1.298 27.368 1.00 27.96 O +ATOM 562 CB ALA A 71 19.828 2.001 27.985 1.00 25.52 C +ATOM 563 N ILE A 72 21.780 -0.358 28.208 1.00 24.47 N +ATOM 564 CA ILE A 72 22.577 -1.400 27.595 1.00 24.42 C +ATOM 565 C ILE A 72 21.699 -2.631 27.472 1.00 23.50 C +ATOM 566 O ILE A 72 21.042 -3.034 28.431 1.00 23.81 O +ATOM 567 CB ILE A 72 23.830 -1.728 28.450 1.00 25.48 C +ATOM 568 CG1 ILE A 72 24.721 -2.731 27.708 1.00 26.68 C +ATOM 569 CG2 ILE A 72 23.406 -2.292 29.808 1.00 25.60 C +ATOM 570 CD1 ILE A 72 26.030 -3.038 28.411 1.00 26.84 C +ATOM 571 N GLY A 73 21.667 -3.219 26.284 1.00 20.80 N +ATOM 572 CA GLY A 73 20.846 -4.395 26.111 1.00 19.03 C +ATOM 573 C GLY A 73 20.905 -4.971 24.720 1.00 17.52 C +ATOM 574 O GLY A 73 21.783 -4.632 23.932 1.00 16.91 O +ATOM 575 N THR A 74 19.961 -5.855 24.427 1.00 17.97 N +ATOM 576 CA THR A 74 19.890 -6.501 23.129 1.00 19.62 C +ATOM 577 C THR A 74 19.406 -5.549 22.043 1.00 19.79 C +ATOM 578 O THR A 74 18.440 -4.802 22.237 1.00 20.48 O +ATOM 579 CB THR A 74 18.937 -7.702 23.167 1.00 20.05 C +ATOM 580 OG1 THR A 74 19.317 -8.579 24.235 1.00 21.65 O +ATOM 581 CG2 THR A 74 18.987 -8.455 21.849 1.00 20.80 C +ATOM 582 N 1VAL A 75 20.086 -5.578 20.902 0.50 19.03 N +ATOM 583 N 2VAL A 75 20.089 -5.573 20.902 0.50 19.18 N +ATOM 584 CA 1VAL A 75 19.736 -4.732 19.770 0.50 19.08 C +ATOM 585 CA 2VAL A 75 19.724 -4.732 19.770 0.50 19.39 C +ATOM 586 C 1VAL A 75 19.698 -5.574 18.501 0.50 18.99 C +ATOM 587 C 2VAL A 75 19.694 -5.577 18.503 0.50 19.21 C +ATOM 588 O 1VAL A 75 20.629 -6.332 18.223 0.50 19.32 O +ATOM 589 O 2VAL A 75 20.623 -6.338 18.229 0.50 19.58 O +ATOM 590 CB 1VAL A 75 20.764 -3.590 19.589 0.50 19.75 C +ATOM 591 CB 2VAL A 75 20.725 -3.560 19.577 0.50 20.20 C +ATOM 592 CG11VAL A 75 20.457 -2.801 18.328 0.50 19.27 C +ATOM 593 CG12VAL A 75 20.781 -2.718 20.841 0.50 20.64 C +ATOM 594 CG21VAL A 75 20.744 -2.677 20.806 0.50 20.17 C +ATOM 595 CG22VAL A 75 22.112 -4.095 19.224 0.50 20.46 C +ATOM 596 N LEU A 76 18.616 -5.447 17.738 1.00 18.85 N +ATOM 597 CA LEU A 76 18.468 -6.190 16.499 1.00 18.10 C +ATOM 598 C LEU A 76 18.811 -5.276 15.332 1.00 18.67 C +ATOM 599 O LEU A 76 18.346 -4.141 15.278 1.00 18.65 O +ATOM 600 CB LEU A 76 17.034 -6.694 16.352 1.00 16.28 C +ATOM 601 CG LEU A 76 16.469 -7.495 17.527 1.00 18.29 C +ATOM 602 CD1 LEU A 76 15.060 -7.960 17.185 1.00 17.21 C +ATOM 603 CD2 LEU A 76 17.375 -8.682 17.833 1.00 16.80 C +ATOM 604 N VAL A 77 19.624 -5.778 14.403 1.00 20.62 N +ATOM 605 CA VAL A 77 20.044 -5.023 13.220 1.00 20.24 C +ATOM 606 C VAL A 77 19.454 -5.659 11.962 1.00 20.60 C +ATOM 607 O VAL A 77 19.494 -6.879 11.799 1.00 21.17 O +ATOM 608 CB VAL A 77 21.585 -5.001 13.103 1.00 21.77 C +ATOM 609 CG1 VAL A 77 22.018 -4.123 11.937 1.00 16.15 C +ATOM 610 CG2 VAL A 77 22.188 -4.496 14.411 1.00 22.38 C +ATOM 611 N GLY A 78 18.902 -4.833 11.077 1.00 18.65 N +ATOM 612 CA GLY A 78 18.303 -5.360 9.865 1.00 19.74 C +ATOM 613 C GLY A 78 17.741 -4.301 8.935 1.00 21.13 C +ATOM 614 O GLY A 78 17.937 -3.105 9.153 1.00 21.80 O +ATOM 615 N PRO A 79 17.041 -4.713 7.871 1.00 22.53 N +ATOM 616 CA PRO A 79 16.459 -3.770 6.914 1.00 25.54 C +ATOM 617 C PRO A 79 15.156 -3.134 7.396 1.00 28.76 C +ATOM 618 O PRO A 79 14.076 -3.443 6.890 1.00 33.21 O +ATOM 619 CB PRO A 79 16.262 -4.630 5.672 1.00 23.23 C +ATOM 620 CG PRO A 79 15.898 -5.950 6.263 1.00 24.02 C +ATOM 621 CD PRO A 79 16.921 -6.094 7.376 1.00 24.24 C +ATOM 622 N THR A 80 15.257 -2.247 8.377 1.00 28.26 N +ATOM 623 CA THR A 80 14.082 -1.566 8.895 1.00 27.90 C +ATOM 624 C THR A 80 14.052 -0.157 8.308 1.00 27.06 C +ATOM 625 O THR A 80 15.093 0.458 8.102 1.00 26.69 O +ATOM 626 CB THR A 80 14.120 -1.484 10.436 1.00 29.27 C +ATOM 627 OG1 THR A 80 12.993 -0.731 10.907 1.00 30.27 O +ATOM 628 CG2 THR A 80 15.414 -0.815 10.901 1.00 30.02 C +ATOM 629 N PRO A 81 12.857 0.367 8.011 1.00 27.27 N +ATOM 630 CA PRO A 81 12.800 1.719 7.449 1.00 27.23 C +ATOM 631 C PRO A 81 13.174 2.819 8.442 1.00 28.05 C +ATOM 632 O PRO A 81 13.420 3.961 8.049 1.00 31.31 O +ATOM 633 CB PRO A 81 11.357 1.828 6.951 1.00 25.85 C +ATOM 634 CG PRO A 81 10.603 0.930 7.871 1.00 27.41 C +ATOM 635 CD PRO A 81 11.525 -0.266 8.015 1.00 28.68 C +ATOM 636 N THR A 82 13.242 2.476 9.723 1.00 26.04 N +ATOM 637 CA THR A 82 13.586 3.462 10.749 1.00 24.69 C +ATOM 638 C THR A 82 14.129 2.784 12.004 1.00 23.46 C +ATOM 639 O THR A 82 13.827 1.616 12.269 1.00 24.89 O +ATOM 640 CB THR A 82 12.346 4.306 11.142 1.00 26.50 C +ATOM 641 OG1 THR A 82 12.722 5.306 12.095 1.00 29.92 O +ATOM 642 CG2 THR A 82 11.281 3.429 11.769 1.00 26.49 C +ATOM 643 N ASN A 83 14.939 3.511 12.768 1.00 19.81 N +ATOM 644 CA ASN A 83 15.493 2.965 13.996 1.00 21.08 C +ATOM 645 C ASN A 83 14.405 2.997 15.054 1.00 19.24 C +ATOM 646 O ASN A 83 13.749 4.017 15.247 1.00 19.31 O +ATOM 647 CB ASN A 83 16.684 3.792 14.453 1.00 23.57 C +ATOM 648 CG ASN A 83 17.771 3.839 13.419 1.00 26.80 C +ATOM 649 OD1 ASN A 83 18.369 2.817 13.085 1.00 28.12 O +ATOM 650 ND2 ASN A 83 18.031 5.026 12.892 1.00 28.18 N +ATOM 651 N VAL A 84 14.219 1.880 15.741 1.00 17.60 N +ATOM 652 CA VAL A 84 13.180 1.781 16.750 1.00 16.15 C +ATOM 653 C VAL A 84 13.697 1.330 18.103 1.00 17.10 C +ATOM 654 O VAL A 84 14.364 0.294 18.218 1.00 15.79 O +ATOM 655 CB VAL A 84 12.076 0.795 16.293 1.00 18.81 C +ATOM 656 CG1 VAL A 84 11.077 0.549 17.410 1.00 18.31 C +ATOM 657 CG2 VAL A 84 11.371 1.350 15.066 1.00 21.77 C +ATOM 658 N ILE A 85 13.376 2.121 19.125 1.00 15.01 N +ATOM 659 CA ILE A 85 13.751 1.814 20.492 1.00 14.81 C +ATOM 660 C ILE A 85 12.518 1.175 21.141 1.00 16.86 C +ATOM 661 O ILE A 85 11.477 1.828 21.317 1.00 14.51 O +ATOM 662 CB ILE A 85 14.150 3.093 21.263 1.00 14.80 C +ATOM 663 CG1 ILE A 85 15.292 3.802 20.528 1.00 15.05 C +ATOM 664 CG2 ILE A 85 14.596 2.742 22.666 1.00 13.62 C +ATOM 665 CD1 ILE A 85 16.576 2.970 20.434 1.00 15.08 C +ATOM 666 N GLY A 86 12.637 -0.110 21.469 1.00 15.71 N +ATOM 667 CA GLY A 86 11.534 -0.834 22.078 1.00 15.09 C +ATOM 668 C GLY A 86 11.546 -0.801 23.595 1.00 14.21 C +ATOM 669 O GLY A 86 12.412 -0.173 24.203 1.00 13.73 O +ATOM 670 N ARG A 87 10.586 -1.487 24.203 1.00 14.04 N +ATOM 671 CA ARG A 87 10.469 -1.534 25.655 1.00 15.75 C +ATOM 672 C ARG A 87 11.687 -2.081 26.413 1.00 17.04 C +ATOM 673 O ARG A 87 11.939 -1.665 27.544 1.00 18.16 O +ATOM 674 CB ARG A 87 9.219 -2.324 26.055 1.00 12.71 C +ATOM 675 CG ARG A 87 7.916 -1.607 25.702 1.00 15.57 C +ATOM 676 CD ARG A 87 6.672 -2.395 26.114 1.00 14.87 C +ATOM 677 NE ARG A 87 6.679 -3.736 25.543 1.00 18.27 N +ATOM 678 CZ ARG A 87 7.013 -4.830 26.222 1.00 23.05 C +ATOM 679 NH1 ARG A 87 7.356 -4.741 27.505 1.00 23.09 N +ATOM 680 NH2 ARG A 87 7.032 -6.008 25.612 1.00 20.44 N +ATOM 681 N ASN A 88 12.447 -2.989 25.807 1.00 15.24 N +ATOM 682 CA ASN A 88 13.612 -3.547 26.493 1.00 17.46 C +ATOM 683 C ASN A 88 14.593 -2.454 26.909 1.00 17.71 C +ATOM 684 O ASN A 88 15.310 -2.602 27.898 1.00 18.07 O +ATOM 685 CB ASN A 88 14.333 -4.585 25.610 1.00 15.42 C +ATOM 686 CG ASN A 88 15.048 -3.955 24.422 1.00 15.96 C +ATOM 687 OD1 ASN A 88 14.457 -3.178 23.668 1.00 15.99 O +ATOM 688 ND2 ASN A 88 16.321 -4.301 24.243 1.00 13.79 N +ATOM 689 N LEU A 89 14.625 -1.359 26.156 1.00 17.84 N +ATOM 690 CA LEU A 89 15.521 -0.250 26.478 1.00 18.33 C +ATOM 691 C LEU A 89 14.786 0.899 27.160 1.00 17.96 C +ATOM 692 O LEU A 89 15.360 1.599 27.990 1.00 18.39 O +ATOM 693 CB LEU A 89 16.231 0.262 25.215 1.00 17.40 C +ATOM 694 CG LEU A 89 17.239 -0.704 24.580 1.00 17.55 C +ATOM 695 CD1 LEU A 89 18.009 -0.007 23.444 1.00 14.12 C +ATOM 696 CD2 LEU A 89 18.206 -1.181 25.664 1.00 15.78 C +ATOM 697 N LEU A 90 13.513 1.076 26.815 1.00 18.67 N +ATOM 698 CA LEU A 90 12.694 2.142 27.386 1.00 19.27 C +ATOM 699 C LEU A 90 12.539 2.003 28.888 1.00 18.73 C +ATOM 700 O LEU A 90 12.452 3.005 29.601 1.00 20.70 O +ATOM 701 CB LEU A 90 11.308 2.165 26.732 1.00 18.85 C +ATOM 702 CG LEU A 90 11.301 2.546 25.247 1.00 19.14 C +ATOM 703 CD1 LEU A 90 9.881 2.456 24.685 1.00 12.43 C +ATOM 704 CD2 LEU A 90 11.876 3.950 25.086 1.00 17.76 C +ATOM 705 N THR A 91 12.510 0.768 29.375 1.00 19.00 N +ATOM 706 CA THR A 91 12.367 0.545 30.810 1.00 19.29 C +ATOM 707 C THR A 91 13.643 0.926 31.543 1.00 20.48 C +ATOM 708 O THR A 91 13.613 1.251 32.721 1.00 20.07 O +ATOM 709 CB THR A 91 12.024 -0.931 31.140 1.00 18.77 C +ATOM 710 OG1 THR A 91 13.057 -1.796 30.647 1.00 18.57 O +ATOM 711 CG2 THR A 91 10.688 -1.319 30.514 1.00 16.52 C +ATOM 712 N GLN A 92 14.765 0.900 30.836 1.00 24.29 N +ATOM 713 CA GLN A 92 16.045 1.234 31.445 1.00 25.30 C +ATOM 714 C GLN A 92 16.221 2.724 31.742 1.00 26.23 C +ATOM 715 O GLN A 92 16.902 3.096 32.700 1.00 26.17 O +ATOM 716 CB GLN A 92 17.187 0.717 30.567 1.00 25.35 C +ATOM 717 CG GLN A 92 17.383 -0.796 30.658 1.00 25.53 C +ATOM 718 CD GLN A 92 18.591 -1.277 29.867 1.00 28.57 C +ATOM 719 OE1 GLN A 92 19.618 -0.602 29.811 1.00 29.61 O +ATOM 720 NE2 GLN A 92 18.478 -2.454 29.265 1.00 28.95 N +ATOM 721 N ILE A 93 15.605 3.583 30.938 1.00 25.88 N +ATOM 722 CA ILE A 93 15.724 5.017 31.176 1.00 25.55 C +ATOM 723 C ILE A 93 14.512 5.530 31.954 1.00 24.70 C +ATOM 724 O ILE A 93 14.290 6.732 32.070 1.00 24.80 O +ATOM 725 CB ILE A 93 15.867 5.788 29.851 1.00 26.15 C +ATOM 726 CG1 ILE A 93 14.633 5.556 28.974 1.00 26.46 C +ATOM 727 CG2 ILE A 93 17.127 5.330 29.124 1.00 23.82 C +ATOM 728 CD1 ILE A 93 14.674 6.295 27.659 1.00 22.35 C +ATOM 729 N GLY A 94 13.735 4.594 32.488 1.00 24.51 N +ATOM 730 CA GLY A 94 12.559 4.936 33.267 1.00 23.10 C +ATOM 731 C GLY A 94 11.446 5.614 32.494 1.00 22.49 C +ATOM 732 O GLY A 94 10.723 6.440 33.048 1.00 22.91 O +ATOM 733 N CYS A 95 11.290 5.262 31.224 1.00 21.92 N +ATOM 734 CA CYS A 95 10.258 5.865 30.391 1.00 22.75 C +ATOM 735 C CYS A 95 8.849 5.375 30.735 1.00 22.41 C +ATOM 736 O CYS A 95 8.626 4.179 30.926 1.00 20.99 O +ATOM 737 CB CYS A 95 10.558 5.577 28.920 1.00 25.60 C +ATOM 738 SG CYS A 95 9.423 6.376 27.772 1.00 32.93 S +ATOM 739 N THR A 96 7.901 6.304 30.820 1.00 21.18 N +ATOM 740 CA THR A 96 6.512 5.949 31.116 1.00 22.96 C +ATOM 741 C THR A 96 5.542 6.621 30.153 1.00 22.96 C +ATOM 742 O THR A 96 5.863 7.634 29.528 1.00 24.51 O +ATOM 743 CB THR A 96 6.083 6.361 32.547 1.00 20.72 C +ATOM 744 OG1 THR A 96 6.247 7.775 32.703 1.00 25.54 O +ATOM 745 CG2 THR A 96 6.901 5.635 33.589 1.00 18.79 C +ATOM 746 N LEU A 97 4.350 6.046 30.047 1.00 21.64 N +ATOM 747 CA LEU A 97 3.301 6.577 29.190 1.00 21.06 C +ATOM 748 C LEU A 97 2.321 7.255 30.155 1.00 20.82 C +ATOM 749 O LEU A 97 1.876 6.640 31.124 1.00 21.91 O +ATOM 750 CB LEU A 97 2.640 5.421 28.433 1.00 23.75 C +ATOM 751 CG LEU A 97 2.049 5.699 27.050 1.00 27.11 C +ATOM 752 CD1 LEU A 97 3.084 6.372 26.157 1.00 24.36 C +ATOM 753 CD2 LEU A 97 1.587 4.383 26.432 1.00 28.31 C +ATOM 754 N ASN A 98 1.988 8.519 29.908 1.00 19.87 N +ATOM 755 CA ASN A 98 1.104 9.235 30.820 1.00 19.96 C +ATOM 756 C ASN A 98 -0.079 9.974 30.208 1.00 21.11 C +ATOM 757 O ASN A 98 0.072 10.683 29.210 1.00 18.80 O +ATOM 758 CB ASN A 98 1.918 10.246 31.643 1.00 22.26 C +ATOM 759 CG ASN A 98 3.080 9.603 32.377 1.00 24.19 C +ATOM 760 OD1 ASN A 98 4.035 9.125 31.761 1.00 27.33 O +ATOM 761 ND2 ASN A 98 3.003 9.583 33.701 1.00 22.33 N +ATOM 762 N PHE A 99 -1.253 9.805 30.821 1.00 20.76 N +ATOM 763 CA PHE A 99 -2.470 10.501 30.398 1.00 24.87 C +ATOM 764 C PHE A 99 -3.553 10.462 31.487 1.00 27.79 C +ATOM 765 O PHE A 99 -4.726 10.764 31.186 1.00 30.17 O +ATOM 766 CB PHE A 99 -3.029 9.919 29.092 1.00 23.66 C +ATOM 767 CG PHE A 99 -3.515 8.502 29.206 1.00 27.26 C +ATOM 768 CD1 PHE A 99 -2.620 7.438 29.176 1.00 29.65 C +ATOM 769 CD2 PHE A 99 -4.874 8.229 29.321 1.00 30.23 C +ATOM 770 CE1 PHE A 99 -3.072 6.121 29.256 1.00 29.96 C +ATOM 771 CE2 PHE A 99 -5.340 6.915 29.403 1.00 30.77 C +ATOM 772 CZ PHE A 99 -4.434 5.859 29.369 1.00 31.16 C +ATOM 773 OXT PHE A 99 -3.215 10.144 32.644 1.00 28.36 O +TER 774 PHE A 99 +ATOM 775 N PRO B 1 -3.628 7.940 34.059 1.00 28.97 N +ATOM 776 CA PRO B 1 -2.801 6.808 34.530 1.00 29.88 C +ATOM 777 C PRO B 1 -1.355 6.977 34.088 1.00 29.35 C +ATOM 778 O PRO B 1 -1.073 7.641 33.092 1.00 31.55 O +ATOM 779 CB PRO B 1 -3.356 5.529 33.903 1.00 28.93 C +ATOM 780 CG PRO B 1 -4.655 6.003 33.233 1.00 28.33 C +ATOM 781 CD PRO B 1 -4.470 7.497 32.936 1.00 30.04 C +ATOM 782 N GLN B 2 -0.442 6.389 34.847 1.00 29.29 N +ATOM 783 CA GLN B 2 0.970 6.406 34.498 1.00 29.42 C +ATOM 784 C GLN B 2 1.245 4.942 34.190 1.00 27.72 C +ATOM 785 O GLN B 2 0.905 4.063 34.976 1.00 25.69 O +ATOM 786 CB GLN B 2 1.841 6.879 35.661 1.00 30.84 C +ATOM 787 CG GLN B 2 3.308 6.505 35.482 1.00 32.74 C +ATOM 788 CD GLN B 2 4.258 7.412 36.239 1.00 35.45 C +ATOM 789 OE1 GLN B 2 4.533 8.540 35.813 1.00 34.16 O +ATOM 790 NE2 GLN B 2 4.767 6.927 37.370 1.00 35.08 N +ATOM 791 N ILE B 3 1.850 4.671 33.045 1.00 27.40 N +ATOM 792 CA ILE B 3 2.085 3.291 32.668 1.00 25.73 C +ATOM 793 C ILE B 3 3.540 2.947 32.441 1.00 25.78 C +ATOM 794 O ILE B 3 4.245 3.624 31.683 1.00 27.11 O +ATOM 795 CB ILE B 3 1.263 2.954 31.408 1.00 26.15 C +ATOM 796 CG1 ILE B 3 -0.214 3.274 31.677 1.00 26.54 C +ATOM 797 CG2 ILE B 3 1.445 1.488 31.036 1.00 25.87 C +ATOM 798 CD1 ILE B 3 -1.139 3.109 30.492 1.00 26.16 C +ATOM 799 N THR B 4 3.983 1.893 33.123 1.00 23.43 N +ATOM 800 CA THR B 4 5.355 1.408 33.010 1.00 22.23 C +ATOM 801 C THR B 4 5.426 0.498 31.792 1.00 21.39 C +ATOM 802 O THR B 4 4.397 0.050 31.285 1.00 20.67 O +ATOM 803 CB THR B 4 5.797 0.629 34.275 1.00 21.61 C +ATOM 804 OG1 THR B 4 4.860 -0.419 34.550 1.00 24.64 O +ATOM 805 CG2 THR B 4 5.875 1.563 35.469 1.00 20.44 C +ATOM 806 N LEU B 5 6.637 0.208 31.337 1.00 21.00 N +ATOM 807 CA LEU B 5 6.801 -0.590 30.136 1.00 21.24 C +ATOM 808 C LEU B 5 7.457 -1.962 30.273 1.00 22.42 C +ATOM 809 O LEU B 5 7.912 -2.529 29.275 1.00 22.91 O +ATOM 810 CB LEU B 5 7.548 0.260 29.100 1.00 20.05 C +ATOM 811 CG LEU B 5 6.822 1.579 28.789 1.00 19.56 C +ATOM 812 CD1 LEU B 5 7.617 2.425 27.820 1.00 18.80 C +ATOM 813 CD2 LEU B 5 5.443 1.265 28.211 1.00 17.88 C +ATOM 814 N TRP B 6 7.495 -2.508 31.487 1.00 23.89 N +ATOM 815 CA TRP B 6 8.099 -3.828 31.691 1.00 25.75 C +ATOM 816 C TRP B 6 7.190 -4.864 31.063 1.00 26.01 C +ATOM 817 O TRP B 6 7.597 -5.992 30.802 1.00 26.52 O +ATOM 818 CB TRP B 6 8.284 -4.129 33.179 1.00 27.52 C +ATOM 819 CG TRP B 6 9.012 -3.048 33.886 1.00 29.44 C +ATOM 820 CD1 TRP B 6 8.465 -1.955 34.494 1.00 30.99 C +ATOM 821 CD2 TRP B 6 10.432 -2.898 33.990 1.00 29.27 C +ATOM 822 NE1 TRP B 6 9.457 -1.131 34.966 1.00 31.26 N +ATOM 823 CE2 TRP B 6 10.673 -1.685 34.670 1.00 30.50 C +ATOM 824 CE3 TRP B 6 11.521 -3.668 33.570 1.00 29.63 C +ATOM 825 CZ2 TRP B 6 11.964 -1.224 34.945 1.00 32.61 C +ATOM 826 CZ3 TRP B 6 12.806 -3.209 33.842 1.00 32.40 C +ATOM 827 CH2 TRP B 6 13.015 -1.996 34.523 1.00 33.52 C +ATOM 828 N LYS B 7 5.944 -4.471 30.834 1.00 23.62 N +ATOM 829 CA LYS B 7 4.984 -5.352 30.199 1.00 22.99 C +ATOM 830 C LYS B 7 4.378 -4.548 29.062 1.00 21.74 C +ATOM 831 O LYS B 7 4.449 -3.319 29.077 1.00 20.67 O +ATOM 832 CB LYS B 7 3.904 -5.771 31.194 1.00 22.78 C +ATOM 833 N ARG B 8 3.812 -5.239 28.073 1.00 19.93 N +ATOM 834 CA ARG B 8 3.170 -4.580 26.946 1.00 20.56 C +ATOM 835 C ARG B 8 2.130 -3.619 27.512 1.00 19.87 C +ATOM 836 O ARG B 8 1.373 -3.978 28.412 1.00 21.68 O +ATOM 837 CB ARG B 8 2.475 -5.606 26.041 1.00 23.09 C +ATOM 838 CG ARG B 8 3.419 -6.477 25.237 1.00 27.37 C +ATOM 839 CD ARG B 8 2.746 -6.983 23.975 1.00 32.57 C +ATOM 840 NE ARG B 8 3.677 -7.698 23.106 1.00 40.04 N +ATOM 841 CZ ARG B 8 3.496 -7.883 21.799 1.00 44.93 C +ATOM 842 NH1 ARG B 8 2.415 -7.400 21.195 1.00 46.95 N +ATOM 843 NH2 ARG B 8 4.396 -8.558 21.094 1.00 44.55 N +ATOM 844 N PRO B 9 2.092 -2.379 27.009 1.00 18.64 N +ATOM 845 CA PRO B 9 1.119 -1.400 27.509 1.00 17.66 C +ATOM 846 C PRO B 9 -0.276 -1.607 26.920 1.00 17.26 C +ATOM 847 O PRO B 9 -0.690 -0.893 26.014 1.00 18.85 O +ATOM 848 CB PRO B 9 1.742 -0.070 27.102 1.00 16.41 C +ATOM 849 CG PRO B 9 2.398 -0.420 25.790 1.00 17.67 C +ATOM 850 CD PRO B 9 3.063 -1.748 26.099 1.00 18.20 C +ATOM 851 N LEU B 10 -0.998 -2.591 27.446 1.00 20.06 N +ATOM 852 CA LEU B 10 -2.337 -2.902 26.959 1.00 20.93 C +ATOM 853 C LEU B 10 -3.435 -2.256 27.793 1.00 22.35 C +ATOM 854 O LEU B 10 -3.312 -2.145 29.010 1.00 22.38 O +ATOM 855 CB LEU B 10 -2.557 -4.411 26.961 1.00 21.65 C +ATOM 856 CG LEU B 10 -1.663 -5.286 26.083 1.00 23.30 C +ATOM 857 CD1 LEU B 10 -1.928 -6.738 26.429 1.00 23.46 C +ATOM 858 CD2 LEU B 10 -1.932 -5.025 24.606 1.00 21.84 C +ATOM 859 N VAL B 11 -4.504 -1.822 27.131 1.00 20.57 N +ATOM 860 CA VAL B 11 -5.634 -1.232 27.830 1.00 19.26 C +ATOM 861 C VAL B 11 -6.910 -1.736 27.183 1.00 20.17 C +ATOM 862 O VAL B 11 -6.890 -2.252 26.061 1.00 19.25 O +ATOM 863 CB VAL B 11 -5.630 0.312 27.772 1.00 19.03 C +ATOM 864 CG1 VAL B 11 -4.317 0.840 28.311 1.00 23.53 C +ATOM 865 CG2 VAL B 11 -5.870 0.795 26.355 1.00 18.78 C +ATOM 866 N THR B 12 -8.017 -1.598 27.903 1.00 20.26 N +ATOM 867 CA THR B 12 -9.307 -2.019 27.390 1.00 21.33 C +ATOM 868 C THR B 12 -9.920 -0.842 26.640 1.00 21.21 C +ATOM 869 O THR B 12 -9.794 0.315 27.057 1.00 18.65 O +ATOM 870 CB THR B 12 -10.264 -2.445 28.536 1.00 24.23 C +ATOM 871 OG1 THR B 12 -9.712 -3.571 29.230 1.00 26.04 O +ATOM 872 CG2 THR B 12 -11.636 -2.829 27.974 1.00 24.56 C +ATOM 873 N ILE B 13 -10.561 -1.142 25.517 1.00 21.05 N +ATOM 874 CA ILE B 13 -11.210 -0.118 24.715 1.00 21.88 C +ATOM 875 C ILE B 13 -12.617 -0.593 24.378 1.00 24.35 C +ATOM 876 O ILE B 13 -12.876 -1.796 24.294 1.00 23.56 O +ATOM 877 CB ILE B 13 -10.442 0.158 23.392 1.00 21.79 C +ATOM 878 CG1 ILE B 13 -10.453 -1.082 22.497 1.00 21.81 C +ATOM 879 CG2 ILE B 13 -9.008 0.568 23.693 1.00 22.02 C +ATOM 880 CD1 ILE B 13 -9.855 -0.841 21.120 1.00 21.75 C +ATOM 881 N ARG B 14 -13.533 0.350 24.211 1.00 26.01 N +ATOM 882 CA ARG B 14 -14.895 0.000 23.858 1.00 29.72 C +ATOM 883 C ARG B 14 -15.176 0.669 22.536 1.00 29.99 C +ATOM 884 O ARG B 14 -14.988 1.871 22.391 1.00 32.36 O +ATOM 885 CB ARG B 14 -15.881 0.490 24.913 1.00 33.85 C +ATOM 886 CG ARG B 14 -17.325 0.110 24.621 1.00 40.13 C +ATOM 887 CD ARG B 14 -18.210 0.365 25.833 1.00 44.85 C +ATOM 888 NE ARG B 14 -18.301 1.786 26.151 1.00 47.74 N +ATOM 889 CZ ARG B 14 -19.077 2.646 25.502 1.00 49.45 C +ATOM 890 NH1 ARG B 14 -19.838 2.230 24.498 1.00 49.83 N +ATOM 891 NH2 ARG B 14 -19.081 3.922 25.852 1.00 51.97 N +ATOM 892 N ILE B 15 -15.601 -0.114 21.559 1.00 30.08 N +ATOM 893 CA ILE B 15 -15.898 0.435 20.250 1.00 31.11 C +ATOM 894 C ILE B 15 -17.064 -0.322 19.642 1.00 32.54 C +ATOM 895 O ILE B 15 -17.177 -1.538 19.798 1.00 30.06 O +ATOM 896 CB ILE B 15 -14.642 0.382 19.324 1.00 29.38 C +ATOM 897 CG1 ILE B 15 -15.002 0.875 17.921 1.00 29.02 C +ATOM 898 CG2 ILE B 15 -14.041 -1.014 19.338 1.00 25.45 C +ATOM 899 CD1 ILE B 15 -13.799 1.076 17.017 1.00 29.82 C +ATOM 900 N GLY B 16 -17.938 0.410 18.958 1.00 35.69 N +ATOM 901 CA GLY B 16 -19.108 -0.211 18.367 1.00 36.86 C +ATOM 902 C GLY B 16 -19.917 -0.902 19.452 1.00 37.14 C +ATOM 903 O GLY B 16 -20.696 -1.815 19.169 1.00 38.98 O +ATOM 904 N GLY B 17 -19.719 -0.469 20.698 1.00 36.21 N +ATOM 905 CA GLY B 17 -20.430 -1.052 21.822 1.00 35.87 C +ATOM 906 C GLY B 17 -19.850 -2.382 22.255 1.00 36.63 C +ATOM 907 O GLY B 17 -20.516 -3.163 22.932 1.00 37.03 O +ATOM 908 N GLN B 18 -18.602 -2.635 21.868 1.00 36.72 N +ATOM 909 CA GLN B 18 -17.909 -3.880 22.196 1.00 34.78 C +ATOM 910 C GLN B 18 -16.562 -3.592 22.862 1.00 34.19 C +ATOM 911 O GLN B 18 -15.907 -2.598 22.549 1.00 33.23 O +ATOM 912 CB GLN B 18 -17.698 -4.683 20.911 1.00 37.11 C +ATOM 913 CG GLN B 18 -16.951 -5.990 21.077 1.00 42.77 C +ATOM 914 CD GLN B 18 -16.951 -6.822 19.801 1.00 46.14 C +ATOM 915 OE1 GLN B 18 -16.385 -6.425 18.775 1.00 47.21 O +ATOM 916 NE2 GLN B 18 -17.597 -7.981 19.858 1.00 47.25 N +ATOM 917 N LEU B 19 -16.150 -4.455 23.784 1.00 32.09 N +ATOM 918 CA LEU B 19 -14.877 -4.271 24.468 1.00 32.43 C +ATOM 919 C LEU B 19 -13.765 -5.018 23.751 1.00 32.79 C +ATOM 920 O LEU B 19 -13.990 -6.092 23.201 1.00 34.36 O +ATOM 921 CB LEU B 19 -14.956 -4.775 25.911 1.00 31.71 C +ATOM 922 CG LEU B 19 -15.860 -4.034 26.894 1.00 32.50 C +ATOM 923 CD1 LEU B 19 -15.827 -4.742 28.244 1.00 32.97 C +ATOM 924 CD2 LEU B 19 -15.395 -2.602 27.030 1.00 29.74 C +ATOM 925 N LYS B 20 -12.567 -4.449 23.757 1.00 31.37 N +ATOM 926 CA LYS B 20 -11.428 -5.096 23.126 1.00 32.31 C +ATOM 927 C LYS B 20 -10.122 -4.682 23.785 1.00 30.97 C +ATOM 928 O LYS B 20 -10.052 -3.669 24.480 1.00 31.41 O +ATOM 929 CB LYS B 20 -11.381 -4.779 21.629 1.00 34.64 C +ATOM 930 CG LYS B 20 -12.448 -5.487 20.813 1.00 37.83 C +ATOM 931 CD LYS B 20 -12.219 -5.301 19.322 1.00 40.80 C +ATOM 932 CE LYS B 20 -13.284 -6.026 18.514 1.00 43.26 C +ATOM 933 NZ LYS B 20 -13.334 -7.491 18.818 1.00 43.41 N +ATOM 934 N GLU B 21 -9.092 -5.491 23.571 1.00 30.16 N +ATOM 935 CA GLU B 21 -7.774 -5.235 24.128 1.00 29.84 C +ATOM 936 C GLU B 21 -6.963 -4.503 23.073 1.00 26.78 C +ATOM 937 O GLU B 21 -6.949 -4.907 21.915 1.00 25.22 O +ATOM 938 CB GLU B 21 -7.079 -6.553 24.439 1.00 34.96 C +ATOM 939 CG GLU B 21 -6.164 -6.503 25.622 1.00 41.16 C +ATOM 940 CD GLU B 21 -6.831 -7.071 26.844 1.00 46.83 C +ATOM 941 OE1 GLU B 21 -7.942 -6.601 27.180 1.00 48.09 O +ATOM 942 OE2 GLU B 21 -6.251 -7.993 27.458 1.00 49.65 O +ATOM 943 N ALA B 22 -6.283 -3.434 23.465 1.00 25.62 N +ATOM 944 CA ALA B 22 -5.471 -2.687 22.514 1.00 22.77 C +ATOM 945 C ALA B 22 -4.126 -2.308 23.129 1.00 22.35 C +ATOM 946 O ALA B 22 -3.983 -2.214 24.352 1.00 23.37 O +ATOM 947 CB ALA B 22 -6.212 -1.445 22.043 1.00 19.94 C +ATOM 948 N LEU B 23 -3.148 -2.090 22.260 1.00 19.13 N +ATOM 949 CA LEU B 23 -1.795 -1.744 22.659 1.00 17.90 C +ATOM 950 C LEU B 23 -1.536 -0.256 22.400 1.00 16.95 C +ATOM 951 O LEU B 23 -1.788 0.232 21.299 1.00 16.26 O +ATOM 952 CB LEU B 23 -0.836 -2.631 21.853 1.00 18.11 C +ATOM 953 CG LEU B 23 0.692 -2.689 21.962 1.00 18.97 C +ATOM 954 CD1 LEU B 23 1.294 -1.463 21.308 1.00 23.14 C +ATOM 955 CD2 LEU B 23 1.117 -2.832 23.411 1.00 16.25 C +ATOM 956 N LEU B 24 -1.070 0.467 23.421 1.00 15.65 N +ATOM 957 CA LEU B 24 -0.759 1.892 23.270 1.00 16.37 C +ATOM 958 C LEU B 24 0.591 1.907 22.553 1.00 16.11 C +ATOM 959 O LEU B 24 1.617 1.520 23.111 1.00 16.35 O +ATOM 960 CB LEU B 24 -0.688 2.569 24.639 1.00 16.76 C +ATOM 961 CG LEU B 24 -2.004 2.474 25.429 1.00 16.50 C +ATOM 962 CD1 LEU B 24 -1.881 3.254 26.725 1.00 15.82 C +ATOM 963 CD2 LEU B 24 -3.165 3.014 24.591 1.00 13.60 C +ATOM 964 N ASP B 25 0.572 2.363 21.309 1.00 13.13 N +ATOM 965 CA ASP B 25 1.744 2.321 20.455 1.00 13.93 C +ATOM 966 C ASP B 25 2.210 3.677 19.919 1.00 11.29 C +ATOM 967 O ASP B 25 1.689 4.171 18.917 1.00 10.73 O +ATOM 968 CB ASP B 25 1.394 1.354 19.308 1.00 14.71 C +ATOM 969 CG ASP B 25 2.560 1.053 18.396 1.00 16.99 C +ATOM 970 OD1 ASP B 25 3.654 1.612 18.590 1.00 18.35 O +ATOM 971 OD2 ASP B 25 2.361 0.242 17.471 1.00 18.05 O +ATOM 972 N THR B 26 3.212 4.259 20.571 1.00 12.95 N +ATOM 973 CA THR B 26 3.739 5.560 20.163 1.00 13.85 C +ATOM 974 C THR B 26 4.479 5.550 18.832 1.00 15.17 C +ATOM 975 O THR B 26 4.724 6.609 18.261 1.00 18.80 O +ATOM 976 CB THR B 26 4.700 6.139 21.213 1.00 14.89 C +ATOM 977 OG1 THR B 26 5.808 5.252 21.374 1.00 14.71 O +ATOM 978 CG2 THR B 26 3.988 6.329 22.560 1.00 14.96 C +ATOM 979 N GLY B 27 4.837 4.364 18.343 1.00 13.92 N +ATOM 980 CA GLY B 27 5.547 4.261 17.080 1.00 13.72 C +ATOM 981 C GLY B 27 4.619 4.111 15.884 1.00 15.13 C +ATOM 982 O GLY B 27 5.063 4.082 14.733 1.00 14.81 O +ATOM 983 N ALA B 28 3.322 4.014 16.150 1.00 12.04 N +ATOM 984 CA ALA B 28 2.344 3.870 15.079 1.00 12.50 C +ATOM 985 C ALA B 28 1.688 5.220 14.767 1.00 13.72 C +ATOM 986 O ALA B 28 1.153 5.882 15.665 1.00 13.76 O +ATOM 987 CB ALA B 28 1.279 2.842 15.479 1.00 12.24 C +ATOM 988 N ASP B 29 1.737 5.633 13.503 1.00 14.29 N +ATOM 989 CA ASP B 29 1.128 6.899 13.109 1.00 16.81 C +ATOM 990 C ASP B 29 -0.384 6.821 13.217 1.00 16.33 C +ATOM 991 O ASP B 29 -1.032 7.772 13.644 1.00 17.04 O +ATOM 992 CB ASP B 29 1.482 7.264 11.664 1.00 18.96 C +ATOM 993 CG ASP B 29 2.954 7.541 11.475 1.00 21.16 C +ATOM 994 OD1 ASP B 29 3.580 8.103 12.399 1.00 23.99 O +ATOM 995 OD2 ASP B 29 3.476 7.212 10.391 1.00 21.13 O +ATOM 996 N ASP B 30 -0.937 5.678 12.833 1.00 15.77 N +ATOM 997 CA ASP B 30 -2.382 5.484 12.850 1.00 18.76 C +ATOM 998 C ASP B 30 -2.824 4.312 13.715 1.00 17.75 C +ATOM 999 O ASP B 30 -2.004 3.515 14.176 1.00 19.02 O +ATOM 1000 CB ASP B 30 -2.885 5.268 11.419 1.00 20.40 C +ATOM 1001 CG ASP B 30 -2.349 6.306 10.458 1.00 22.05 C +ATOM 1002 OD1 ASP B 30 -2.516 7.506 10.748 1.00 23.36 O +ATOM 1003 OD2 ASP B 30 -1.758 5.924 9.423 1.00 24.57 O +ATOM 1004 N THR B 31 -4.134 4.228 13.920 1.00 14.49 N +ATOM 1005 CA THR B 31 -4.761 3.177 14.710 1.00 13.10 C +ATOM 1006 C THR B 31 -5.294 2.085 13.778 1.00 14.65 C +ATOM 1007 O THR B 31 -5.981 2.374 12.796 1.00 14.78 O +ATOM 1008 CB THR B 31 -5.916 3.764 15.546 1.00 10.21 C +ATOM 1009 OG1 THR B 31 -5.383 4.743 16.442 1.00 10.90 O +ATOM 1010 CG2 THR B 31 -6.638 2.677 16.343 1.00 5.57 C +ATOM 1011 N 1VAL B 32 -4.969 0.835 14.096 0.50 15.79 N +ATOM 1012 N 2VAL B 32 -4.972 0.834 14.088 0.50 15.82 N +ATOM 1013 CA 1VAL B 32 -5.402 -0.307 13.294 0.50 16.52 C +ATOM 1014 CA 2VAL B 32 -5.418 -0.295 13.275 0.50 16.57 C +ATOM 1015 C 1VAL B 32 -5.940 -1.421 14.184 0.50 16.61 C +ATOM 1016 C 2VAL B 32 -5.929 -1.432 14.158 0.50 16.62 C +ATOM 1017 O 1VAL B 32 -5.270 -1.853 15.119 0.50 16.85 O +ATOM 1018 O 2VAL B 32 -5.233 -1.885 15.064 0.50 16.82 O +ATOM 1019 CB 1VAL B 32 -4.235 -0.889 12.459 0.50 16.01 C +ATOM 1020 CB 2VAL B 32 -4.271 -0.817 12.363 0.50 16.09 C +ATOM 1021 CG11VAL B 32 -4.743 -2.015 11.563 0.50 15.64 C +ATOM 1022 CG12VAL B 32 -3.076 -1.233 13.205 0.50 14.53 C +ATOM 1023 CG21VAL B 32 -3.593 0.199 11.631 0.50 14.10 C +ATOM 1024 CG22VAL B 32 -4.767 -1.983 11.516 0.50 15.74 C +ATOM 1025 N LEU B 33 -7.151 -1.883 13.889 1.00 17.30 N +ATOM 1026 CA LEU B 33 -7.766 -2.958 14.661 1.00 17.98 C +ATOM 1027 C LEU B 33 -7.864 -4.240 13.837 1.00 19.27 C +ATOM 1028 O LEU B 33 -7.843 -4.202 12.611 1.00 18.04 O +ATOM 1029 CB LEU B 33 -9.168 -2.547 15.104 1.00 17.85 C +ATOM 1030 CG LEU B 33 -9.309 -1.219 15.841 1.00 20.13 C +ATOM 1031 CD1 LEU B 33 -10.767 -1.005 16.213 1.00 22.33 C +ATOM 1032 CD2 LEU B 33 -8.432 -1.220 17.081 1.00 19.51 C +ATOM 1033 N GLU B 34 -7.971 -5.376 14.516 1.00 21.74 N +ATOM 1034 CA GLU B 34 -8.096 -6.654 13.825 1.00 24.46 C +ATOM 1035 C GLU B 34 -9.383 -6.631 13.020 1.00 24.57 C +ATOM 1036 O GLU B 34 -10.232 -5.769 13.229 1.00 25.49 O +ATOM 1037 CB GLU B 34 -8.139 -7.803 14.832 1.00 24.84 C +ATOM 1038 CG GLU B 34 -6.833 -8.040 15.569 1.00 32.15 C +ATOM 1039 CD GLU B 34 -7.015 -8.898 16.808 1.00 36.20 C +ATOM 1040 OE1 GLU B 34 -7.559 -10.015 16.697 1.00 41.25 O +ATOM 1041 OE2 GLU B 34 -6.612 -8.455 17.898 1.00 40.38 O +ATOM 1042 N 1GLU B 35 -9.522 -7.570 12.092 0.50 25.72 N +ATOM 1043 N 2GLU B 35 -9.526 -7.592 12.115 0.50 26.17 N +ATOM 1044 CA 1GLU B 35 -10.712 -7.638 11.250 0.50 26.67 C +ATOM 1045 CA 2GLU B 35 -10.711 -7.706 11.273 0.50 27.46 C +ATOM 1046 C 1GLU B 35 -11.970 -7.662 12.108 0.50 26.80 C +ATOM 1047 C 2GLU B 35 -11.980 -7.670 12.125 0.50 27.27 C +ATOM 1048 O 1GLU B 35 -12.085 -8.450 13.046 0.50 26.47 O +ATOM 1049 O 2GLU B 35 -12.112 -8.430 13.085 0.50 26.84 O +ATOM 1050 CB 1GLU B 35 -10.661 -8.883 10.362 0.50 27.94 C +ATOM 1051 CB 2GLU B 35 -10.668 -9.023 10.492 0.50 29.64 C +ATOM 1052 CG 1GLU B 35 -11.690 -8.903 9.241 0.50 29.31 C +ATOM 1053 CG 2GLU B 35 -9.416 -9.225 9.641 0.50 32.36 C +ATOM 1054 CD 1GLU B 35 -11.614 -7.674 8.355 0.50 30.70 C +ATOM 1055 CD 2GLU B 35 -9.401 -8.345 8.412 0.50 33.76 C +ATOM 1056 OE11GLU B 35 -10.492 -7.285 7.972 0.50 34.78 O +ATOM 1057 OE12GLU B 35 -8.426 -8.418 7.635 0.50 33.00 O +ATOM 1058 OE21GLU B 35 -12.675 -7.101 8.036 0.50 29.52 O +ATOM 1059 OE22GLU B 35 -10.369 -7.580 8.220 0.50 37.27 O +ATOM 1060 N MET B 36 -12.907 -6.782 11.779 1.00 27.15 N +ATOM 1061 CA MET B 36 -14.161 -6.680 12.514 1.00 29.09 C +ATOM 1062 C MET B 36 -15.126 -5.802 11.740 1.00 29.71 C +ATOM 1063 O MET B 36 -14.741 -5.135 10.778 1.00 28.79 O +ATOM 1064 CB MET B 36 -13.927 -6.086 13.909 1.00 29.42 C +ATOM 1065 CG MET B 36 -13.464 -4.637 13.907 1.00 31.51 C +ATOM 1066 SD MET B 36 -13.298 -3.989 15.568 1.00 32.82 S +ATOM 1067 CE MET B 36 -14.972 -3.456 15.850 1.00 35.77 C +ATOM 1068 N ASN B 37 -16.383 -5.799 12.160 1.00 30.73 N +ATOM 1069 CA ASN B 37 -17.380 -4.992 11.482 1.00 31.67 C +ATOM 1070 C ASN B 37 -17.611 -3.657 12.152 1.00 30.11 C +ATOM 1071 O ASN B 37 -17.771 -3.570 13.366 1.00 29.83 O +ATOM 1072 CB ASN B 37 -18.708 -5.740 11.389 1.00 34.42 C +ATOM 1073 CG ASN B 37 -18.633 -6.934 10.476 1.00 36.10 C +ATOM 1074 OD1 ASN B 37 -18.764 -8.076 10.917 1.00 40.51 O +ATOM 1075 ND2 ASN B 37 -18.416 -6.681 9.192 1.00 35.96 N +ATOM 1076 N LEU B 38 -17.623 -2.612 11.341 1.00 30.00 N +ATOM 1077 CA LEU B 38 -17.869 -1.274 11.835 1.00 28.90 C +ATOM 1078 C LEU B 38 -18.951 -0.659 10.976 1.00 30.09 C +ATOM 1079 O LEU B 38 -19.009 -0.890 9.772 1.00 30.01 O +ATOM 1080 CB LEU B 38 -16.596 -0.423 11.769 1.00 27.44 C +ATOM 1081 CG LEU B 38 -15.539 -0.770 12.821 1.00 26.12 C +ATOM 1082 CD1 LEU B 38 -14.338 0.156 12.689 1.00 24.53 C +ATOM 1083 CD2 LEU B 38 -16.166 -0.654 14.203 1.00 22.29 C +ATOM 1084 N PRO B 39 -19.850 0.107 11.593 1.00 32.50 N +ATOM 1085 CA PRO B 39 -20.905 0.723 10.796 1.00 33.77 C +ATOM 1086 C PRO B 39 -20.310 1.878 10.001 1.00 34.22 C +ATOM 1087 O PRO B 39 -19.320 2.477 10.418 1.00 35.29 O +ATOM 1088 CB PRO B 39 -21.903 1.180 11.856 1.00 35.76 C +ATOM 1089 CG PRO B 39 -21.008 1.537 13.011 1.00 35.12 C +ATOM 1090 CD PRO B 39 -20.033 0.386 13.029 1.00 33.74 C +ATOM 1091 N GLY B 40 -20.895 2.173 8.846 1.00 34.86 N +ATOM 1092 CA GLY B 40 -20.399 3.272 8.040 1.00 34.69 C +ATOM 1093 C GLY B 40 -19.660 2.877 6.777 1.00 35.29 C +ATOM 1094 O GLY B 40 -19.362 1.705 6.547 1.00 34.85 O +ATOM 1095 N ARG B 41 -19.366 3.875 5.951 1.00 36.36 N +ATOM 1096 CA ARG B 41 -18.654 3.652 4.701 1.00 36.57 C +ATOM 1097 C ARG B 41 -17.151 3.603 4.961 1.00 35.52 C +ATOM 1098 O ARG B 41 -16.625 4.368 5.773 1.00 36.38 O +ATOM 1099 CB ARG B 41 -18.979 4.768 3.705 1.00 35.07 C +ATOM 1100 N TRP B 42 -16.467 2.690 4.279 1.00 33.23 N +ATOM 1101 CA TRP B 42 -15.029 2.558 4.430 1.00 31.91 C +ATOM 1102 C TRP B 42 -14.327 2.663 3.081 1.00 31.23 C +ATOM 1103 O TRP B 42 -14.914 2.356 2.043 1.00 32.96 O +ATOM 1104 CB TRP B 42 -14.669 1.225 5.114 1.00 30.90 C +ATOM 1105 CG TRP B 42 -15.081 -0.036 4.379 1.00 26.20 C +ATOM 1106 CD1 TRP B 42 -16.229 -0.752 4.560 1.00 27.06 C +ATOM 1107 CD2 TRP B 42 -14.321 -0.743 3.392 1.00 23.84 C +ATOM 1108 NE1 TRP B 42 -16.230 -1.866 3.754 1.00 25.41 N +ATOM 1109 CE2 TRP B 42 -15.072 -1.885 3.025 1.00 24.34 C +ATOM 1110 CE3 TRP B 42 -13.079 -0.525 2.782 1.00 21.93 C +ATOM 1111 CZ2 TRP B 42 -14.620 -2.809 2.074 1.00 24.07 C +ATOM 1112 CZ3 TRP B 42 -12.627 -1.445 1.833 1.00 22.77 C +ATOM 1113 CH2 TRP B 42 -13.400 -2.575 1.490 1.00 23.78 C +ATOM 1114 N LYS B 43 -13.078 3.115 3.101 1.00 29.42 N +ATOM 1115 CA LYS B 43 -12.288 3.249 1.883 1.00 28.99 C +ATOM 1116 C LYS B 43 -11.041 2.400 1.996 1.00 28.53 C +ATOM 1117 O LYS B 43 -10.430 2.316 3.061 1.00 28.43 O +ATOM 1118 CB LYS B 43 -11.875 4.703 1.646 1.00 27.63 C +ATOM 1119 CG LYS B 43 -12.923 5.545 0.949 1.00 32.12 C +ATOM 1120 CD LYS B 43 -12.441 6.974 0.766 0.00 31.16 C +ATOM 1121 CE LYS B 43 -13.484 7.825 0.061 0.00 31.33 C +ATOM 1122 NZ LYS B 43 -13.016 9.225 -0.126 0.00 31.24 N +ATOM 1123 N PRO B 44 -10.649 1.746 0.895 1.00 28.71 N +ATOM 1124 CA PRO B 44 -9.450 0.908 0.922 1.00 27.15 C +ATOM 1125 C PRO B 44 -8.225 1.794 1.112 1.00 26.01 C +ATOM 1126 O PRO B 44 -8.121 2.856 0.498 1.00 24.77 O +ATOM 1127 CB PRO B 44 -9.457 0.246 -0.453 1.00 26.98 C +ATOM 1128 CG PRO B 44 -10.905 0.235 -0.830 1.00 28.21 C +ATOM 1129 CD PRO B 44 -11.363 1.597 -0.384 1.00 28.34 C +ATOM 1130 N LYS B 45 -7.315 1.363 1.977 1.00 24.43 N +ATOM 1131 CA LYS B 45 -6.089 2.101 2.228 1.00 24.94 C +ATOM 1132 C LYS B 45 -4.936 1.137 2.464 1.00 26.86 C +ATOM 1133 O LYS B 45 -5.136 -0.027 2.812 1.00 26.47 O +ATOM 1134 CB LYS B 45 -6.229 3.012 3.449 1.00 24.01 C +ATOM 1135 CG LYS B 45 -4.936 3.765 3.760 1.00 25.44 C +ATOM 1136 CD LYS B 45 -5.023 4.658 4.982 0.00 25.17 C +ATOM 1137 CE LYS B 45 -3.687 5.355 5.211 0.00 25.26 C +ATOM 1138 NZ LYS B 45 -3.691 6.245 6.403 0.00 25.29 N +ATOM 1139 N MET B 46 -3.722 1.624 2.260 1.00 27.83 N +ATOM 1140 CA MET B 46 -2.553 0.807 2.489 1.00 28.51 C +ATOM 1141 C MET B 46 -1.627 1.519 3.451 1.00 27.86 C +ATOM 1142 O MET B 46 -1.427 2.731 3.347 1.00 28.77 O +ATOM 1143 CB MET B 46 -1.825 0.527 1.180 1.00 32.19 C +ATOM 1144 CG MET B 46 -2.574 -0.417 0.267 1.00 35.70 C +ATOM 1145 SD MET B 46 -1.552 -0.913 -1.121 1.00 42.49 S +ATOM 1146 CE MET B 46 -0.675 -2.322 -0.415 1.00 41.57 C +ATOM 1147 N ILE B 47 -1.090 0.759 4.401 1.00 24.09 N +ATOM 1148 CA ILE B 47 -0.160 1.282 5.390 1.00 22.05 C +ATOM 1149 C ILE B 47 1.024 0.327 5.461 1.00 22.18 C +ATOM 1150 O ILE B 47 0.893 -0.873 5.196 1.00 19.01 O +ATOM 1151 CB ILE B 47 -0.791 1.376 6.804 1.00 21.91 C +ATOM 1152 CG1 ILE B 47 -1.346 0.008 7.215 1.00 21.71 C +ATOM 1153 CG2 ILE B 47 -1.869 2.459 6.831 1.00 20.90 C +ATOM 1154 CD1 ILE B 47 -1.865 -0.049 8.632 1.00 24.24 C +ATOM 1155 N GLY B 48 2.179 0.860 5.829 1.00 23.18 N +ATOM 1156 CA GLY B 48 3.354 0.026 5.917 1.00 24.20 C +ATOM 1157 C GLY B 48 4.026 0.079 7.267 1.00 25.94 C +ATOM 1158 O GLY B 48 3.854 1.023 8.043 1.00 25.10 O +ATOM 1159 N GLY B 49 4.796 -0.963 7.540 1.00 25.96 N +ATOM 1160 CA GLY B 49 5.526 -1.048 8.783 1.00 26.81 C +ATOM 1161 C GLY B 49 6.756 -1.883 8.523 1.00 26.61 C +ATOM 1162 O GLY B 49 7.328 -1.841 7.435 1.00 26.93 O +ATOM 1163 N 1ILE B 50 7.159 -2.649 9.526 0.50 25.75 N +ATOM 1164 N 2ILE B 50 7.177 -2.656 9.514 0.50 26.70 N +ATOM 1165 CA 1ILE B 50 8.298 -3.531 9.371 0.50 25.26 C +ATOM 1166 CA 2ILE B 50 8.381 -3.469 9.373 0.50 27.00 C +ATOM 1167 C 1ILE B 50 7.699 -4.815 8.816 0.50 23.93 C +ATOM 1168 C 2ILE B 50 8.393 -4.552 8.290 0.50 26.82 C +ATOM 1169 O 1ILE B 50 6.703 -5.318 9.332 0.50 23.98 O +ATOM 1170 O 2ILE B 50 9.271 -4.545 7.433 0.50 28.52 O +ATOM 1171 CB 1ILE B 50 8.998 -3.790 10.720 0.50 26.19 C +ATOM 1172 CB 2ILE B 50 8.764 -4.115 10.726 0.50 27.23 C +ATOM 1173 CG11ILE B 50 9.679 -2.503 11.190 0.50 26.14 C +ATOM 1174 CG12ILE B 50 9.030 -3.022 11.765 0.50 26.53 C +ATOM 1175 CG21ILE B 50 10.013 -4.913 10.574 0.50 26.98 C +ATOM 1176 CG22ILE B 50 10.009 -4.976 10.564 0.50 27.97 C +ATOM 1177 CD11ILE B 50 10.332 -2.604 12.540 0.50 27.12 C +ATOM 1178 CD12ILE B 50 10.136 -2.052 11.375 0.50 25.35 C +ATOM 1179 N 1GLY B 51 8.296 -5.329 7.749 0.50 23.51 N +ATOM 1180 N 2GLY B 51 7.435 -5.473 8.318 0.50 26.15 N +ATOM 1181 CA 1GLY B 51 7.785 -6.536 7.135 0.50 23.88 C +ATOM 1182 CA 2GLY B 51 7.424 -6.551 7.337 0.50 26.13 C +ATOM 1183 C 1GLY B 51 7.176 -6.181 5.793 0.50 24.97 C +ATOM 1184 C 2GLY B 51 6.808 -6.248 5.984 0.50 26.54 C +ATOM 1185 O 1GLY B 51 7.185 -6.994 4.868 0.50 24.96 O +ATOM 1186 O 2GLY B 51 6.496 -7.165 5.219 0.50 27.42 O +ATOM 1187 N GLY B 52 6.642 -4.966 5.682 1.00 26.37 N +ATOM 1188 CA GLY B 52 6.051 -4.556 4.421 1.00 23.63 C +ATOM 1189 C GLY B 52 4.735 -3.811 4.555 1.00 22.94 C +ATOM 1190 O GLY B 52 4.396 -3.279 5.616 1.00 19.17 O +ATOM 1191 N PHE B 53 3.977 -3.794 3.466 1.00 22.01 N +ATOM 1192 CA PHE B 53 2.692 -3.110 3.441 1.00 21.03 C +ATOM 1193 C PHE B 53 1.489 -4.038 3.514 1.00 18.94 C +ATOM 1194 O PHE B 53 1.558 -5.195 3.116 1.00 19.68 O +ATOM 1195 CB PHE B 53 2.584 -2.271 2.175 1.00 20.39 C +ATOM 1196 CG PHE B 53 3.334 -0.977 2.240 1.00 20.60 C +ATOM 1197 CD1 PHE B 53 4.722 -0.952 2.198 1.00 22.18 C +ATOM 1198 CD2 PHE B 53 2.642 0.229 2.341 1.00 21.90 C +ATOM 1199 CE1 PHE B 53 5.418 0.260 2.254 1.00 21.02 C +ATOM 1200 CE2 PHE B 53 3.326 1.442 2.395 1.00 22.35 C +ATOM 1201 CZ PHE B 53 4.719 1.454 2.351 1.00 20.99 C +ATOM 1202 N ILE B 54 0.382 -3.523 4.028 1.00 18.30 N +ATOM 1203 CA ILE B 54 -0.841 -4.307 4.109 1.00 18.49 C +ATOM 1204 C ILE B 54 -2.019 -3.455 3.657 1.00 17.85 C +ATOM 1205 O ILE B 54 -1.965 -2.227 3.707 1.00 16.60 O +ATOM 1206 CB ILE B 54 -1.110 -4.822 5.539 1.00 19.23 C +ATOM 1207 CG1 ILE B 54 -1.261 -3.647 6.498 1.00 18.22 C +ATOM 1208 CG2 ILE B 54 0.022 -5.742 5.991 1.00 17.83 C +ATOM 1209 CD1 ILE B 54 -1.772 -4.057 7.866 1.00 18.27 C +ATOM 1210 N LYS B 55 -3.078 -4.115 3.207 1.00 19.43 N +ATOM 1211 CA LYS B 55 -4.276 -3.429 2.738 1.00 21.38 C +ATOM 1212 C LYS B 55 -5.268 -3.384 3.886 1.00 20.06 C +ATOM 1213 O LYS B 55 -5.535 -4.400 4.520 1.00 21.79 O +ATOM 1214 CB LYS B 55 -4.875 -4.187 1.548 1.00 25.32 C +ATOM 1215 CG LYS B 55 -5.967 -3.445 0.772 1.00 32.62 C +ATOM 1216 CD LYS B 55 -7.172 -3.103 1.647 1.00 38.56 C +ATOM 1217 CE LYS B 55 -8.330 -2.499 0.855 1.00 40.99 C +ATOM 1218 NZ LYS B 55 -9.427 -3.482 0.577 1.00 40.16 N +ATOM 1219 N VAL B 56 -5.815 -2.209 4.160 1.00 19.66 N +ATOM 1220 CA VAL B 56 -6.779 -2.081 5.244 1.00 21.91 C +ATOM 1221 C VAL B 56 -8.000 -1.261 4.854 1.00 23.72 C +ATOM 1222 O VAL B 56 -8.029 -0.627 3.802 1.00 22.91 O +ATOM 1223 CB VAL B 56 -6.130 -1.441 6.494 1.00 21.49 C +ATOM 1224 CG1 VAL B 56 -5.057 -2.371 7.062 1.00 21.68 C +ATOM 1225 CG2 VAL B 56 -5.536 -0.102 6.132 1.00 17.91 C +ATOM 1226 N ARG B 57 -9.016 -1.304 5.708 1.00 25.20 N +ATOM 1227 CA ARG B 57 -10.245 -0.555 5.489 1.00 26.11 C +ATOM 1228 C ARG B 57 -10.204 0.636 6.419 1.00 24.27 C +ATOM 1229 O ARG B 57 -9.997 0.479 7.617 1.00 26.18 O +ATOM 1230 CB ARG B 57 -11.471 -1.399 5.834 1.00 29.06 C +ATOM 1231 CG ARG B 57 -11.614 -2.680 5.042 1.00 34.02 C +ATOM 1232 CD ARG B 57 -12.989 -3.272 5.279 1.00 39.08 C +ATOM 1233 NE ARG B 57 -13.114 -4.632 4.768 1.00 43.69 N +ATOM 1234 CZ ARG B 57 -14.230 -5.350 4.835 1.00 46.84 C +ATOM 1235 NH1 ARG B 57 -15.321 -4.833 5.386 1.00 47.80 N +ATOM 1236 NH2 ARG B 57 -14.250 -6.587 4.359 1.00 50.14 N +ATOM 1237 N GLN B 58 -10.406 1.827 5.876 1.00 23.87 N +ATOM 1238 CA GLN B 58 -10.380 3.024 6.696 1.00 23.20 C +ATOM 1239 C GLN B 58 -11.774 3.537 7.062 1.00 24.47 C +ATOM 1240 O GLN B 58 -12.576 3.870 6.185 1.00 24.14 O +ATOM 1241 CB GLN B 58 -9.603 4.127 5.977 1.00 23.49 C +ATOM 1242 CG GLN B 58 -9.577 5.446 6.724 1.00 25.97 C +ATOM 1243 CD GLN B 58 -8.748 6.490 6.021 1.00 28.25 C +ATOM 1244 OE1 GLN B 58 -7.559 6.291 5.777 1.00 30.43 O +ATOM 1245 NE2 GLN B 58 -9.370 7.617 5.691 1.00 31.35 N +ATOM 1246 N TYR B 59 -12.065 3.579 8.357 1.00 23.77 N +ATOM 1247 CA TYR B 59 -13.342 4.102 8.827 1.00 26.10 C +ATOM 1248 C TYR B 59 -13.066 5.464 9.439 1.00 28.11 C +ATOM 1249 O TYR B 59 -12.214 5.599 10.317 1.00 26.34 O +ATOM 1250 CB TYR B 59 -13.970 3.191 9.881 1.00 26.32 C +ATOM 1251 CG TYR B 59 -14.513 1.900 9.332 1.00 26.77 C +ATOM 1252 CD1 TYR B 59 -13.677 0.806 9.118 1.00 26.12 C +ATOM 1253 CD2 TYR B 59 -15.868 1.769 9.023 1.00 27.86 C +ATOM 1254 CE1 TYR B 59 -14.173 -0.389 8.616 1.00 26.67 C +ATOM 1255 CE2 TYR B 59 -16.377 0.576 8.516 1.00 28.00 C +ATOM 1256 CZ TYR B 59 -15.522 -0.498 8.317 1.00 27.54 C +ATOM 1257 OH TYR B 59 -16.011 -1.680 7.825 1.00 29.69 O +ATOM 1258 N ASP B 60 -13.784 6.480 8.980 1.00 30.36 N +ATOM 1259 CA ASP B 60 -13.563 7.817 9.500 1.00 31.29 C +ATOM 1260 C ASP B 60 -14.474 8.186 10.662 1.00 29.54 C +ATOM 1261 O ASP B 60 -15.543 7.606 10.834 1.00 25.38 O +ATOM 1262 CB ASP B 60 -13.715 8.839 8.373 1.00 33.91 C +ATOM 1263 CG ASP B 60 -12.658 8.672 7.300 1.00 39.64 C +ATOM 1264 OD1 ASP B 60 -11.449 8.763 7.621 1.00 41.56 O +ATOM 1265 OD2 ASP B 60 -13.034 8.444 6.133 1.00 44.02 O +ATOM 1266 N GLN B 61 -14.009 9.134 11.469 1.00 29.91 N +ATOM 1267 CA GLN B 61 -14.762 9.652 12.598 1.00 31.13 C +ATOM 1268 C GLN B 61 -15.499 8.613 13.448 1.00 30.93 C +ATOM 1269 O GLN B 61 -16.713 8.703 13.657 1.00 29.64 O +ATOM 1270 CB GLN B 61 -15.761 10.697 12.101 1.00 32.12 C +ATOM 1271 CG GLN B 61 -15.518 12.115 12.594 1.00 35.83 C +ATOM 1272 CD GLN B 61 -16.695 13.041 12.293 1.00 40.25 C +ATOM 1273 OE1 GLN B 61 -16.746 14.182 12.766 1.00 41.92 O +ATOM 1274 NE2 GLN B 61 -17.646 12.550 11.500 1.00 41.00 N +ATOM 1275 N ILE B 62 -14.759 7.629 13.951 1.00 30.59 N +ATOM 1276 CA ILE B 62 -15.342 6.578 14.791 1.00 29.81 C +ATOM 1277 C ILE B 62 -15.103 6.920 16.260 1.00 29.60 C +ATOM 1278 O ILE B 62 -13.998 7.316 16.664 1.00 26.49 O +ATOM 1279 CB ILE B 62 -14.722 5.193 14.491 1.00 31.10 C +ATOM 1280 CG1 ILE B 62 -14.957 4.815 13.004 1.00 32.29 C +ATOM 1281 CG2 ILE B 62 -15.298 4.122 15.411 1.00 29.53 C +ATOM 1282 CD1 ILE B 62 -16.415 4.688 12.602 1.00 30.88 C +ATOM 1283 N PRO B 63 -16.163 6.811 17.075 1.00 28.52 N +ATOM 1284 CA PRO B 63 -16.068 7.107 18.504 1.00 27.14 C +ATOM 1285 C PRO B 63 -15.465 5.888 19.185 1.00 26.94 C +ATOM 1286 O PRO B 63 -15.804 4.752 18.879 1.00 26.15 O +ATOM 1287 CB PRO B 63 -17.517 7.387 18.903 1.00 28.20 C +ATOM 1288 CG PRO B 63 -18.158 7.836 17.595 1.00 29.21 C +ATOM 1289 CD PRO B 63 -17.565 6.852 16.630 1.00 28.38 C +ATOM 1290 N ILE B 64 -14.526 6.125 20.087 1.00 27.14 N +ATOM 1291 CA ILE B 64 -13.866 5.024 20.764 1.00 27.70 C +ATOM 1292 C ILE B 64 -13.357 5.432 22.128 1.00 28.49 C +ATOM 1293 O ILE B 64 -12.662 6.442 22.286 1.00 28.14 O +ATOM 1294 CB ILE B 64 -12.715 4.444 19.874 1.00 27.24 C +ATOM 1295 CG1 ILE B 64 -12.006 3.319 20.612 1.00 27.25 C +ATOM 1296 CG2 ILE B 64 -11.730 5.534 19.480 1.00 28.67 C +ATOM 1297 CD1 ILE B 64 -10.939 2.652 19.753 1.00 27.26 C +ATOM 1298 N GLU B 65 -13.737 4.641 23.118 1.00 27.00 N +ATOM 1299 CA GLU B 65 -13.335 4.917 24.469 1.00 25.94 C +ATOM 1300 C GLU B 65 -12.068 4.120 24.745 1.00 24.08 C +ATOM 1301 O GLU B 65 -12.031 2.886 24.603 1.00 23.08 O +ATOM 1302 CB GLU B 65 -14.437 4.510 25.443 1.00 29.14 C +ATOM 1303 CG GLU B 65 -14.137 4.832 26.868 1.00 32.65 C +ATOM 1304 CD GLU B 65 -15.273 4.450 27.797 1.00 35.76 C +ATOM 1305 OE1 GLU B 65 -16.387 4.959 27.594 1.00 33.96 O +ATOM 1306 OE2 GLU B 65 -15.036 3.653 28.719 1.00 39.33 O +ATOM 1307 N ILE B 66 -11.018 4.836 25.116 1.00 20.33 N +ATOM 1308 CA ILE B 66 -9.746 4.201 25.385 1.00 20.15 C +ATOM 1309 C ILE B 66 -9.428 4.327 26.863 1.00 19.74 C +ATOM 1310 O ILE B 66 -9.085 5.408 27.352 1.00 20.64 O +ATOM 1311 CB ILE B 66 -8.615 4.861 24.560 1.00 18.70 C +ATOM 1312 CG1 ILE B 66 -8.943 4.763 23.072 1.00 20.20 C +ATOM 1313 CG2 ILE B 66 -7.289 4.190 24.863 1.00 13.98 C +ATOM 1314 CD1 ILE B 66 -8.010 5.559 22.181 1.00 22.95 C +ATOM 1315 N CYS B 67 -9.552 3.219 27.581 1.00 20.13 N +ATOM 1316 CA CYS B 67 -9.267 3.215 29.007 1.00 23.18 C +ATOM 1317 C CYS B 67 -9.978 4.366 29.718 1.00 24.57 C +ATOM 1318 O CYS B 67 -9.369 5.105 30.490 1.00 23.87 O +ATOM 1319 CB CYS B 67 -7.762 3.333 29.219 1.00 25.30 C +ATOM 1320 SG CYS B 67 -7.232 2.938 30.870 1.00 33.07 S +ATOM 1321 N GLY B 68 -11.266 4.527 29.440 1.00 25.93 N +ATOM 1322 CA GLY B 68 -12.025 5.585 30.078 1.00 27.20 C +ATOM 1323 C GLY B 68 -11.997 6.945 29.401 1.00 28.90 C +ATOM 1324 O GLY B 68 -12.871 7.773 29.665 1.00 30.55 O +ATOM 1325 N HIS B 69 -11.013 7.197 28.540 1.00 26.57 N +ATOM 1326 CA HIS B 69 -10.935 8.489 27.859 1.00 25.20 C +ATOM 1327 C HIS B 69 -11.573 8.449 26.482 1.00 25.72 C +ATOM 1328 O HIS B 69 -11.426 7.474 25.750 1.00 27.22 O +ATOM 1329 CB HIS B 69 -9.488 8.950 27.744 1.00 23.23 C +ATOM 1330 CG HIS B 69 -8.900 9.399 29.042 1.00 23.11 C +ATOM 1331 ND1 HIS B 69 -8.630 8.529 30.077 1.00 23.23 N +ATOM 1332 CD2 HIS B 69 -8.547 10.629 29.482 1.00 22.29 C +ATOM 1333 CE1 HIS B 69 -8.135 9.204 31.098 1.00 23.02 C +ATOM 1334 NE2 HIS B 69 -8.073 10.481 30.763 1.00 22.64 N +ATOM 1335 N LYS B 70 -12.260 9.524 26.117 1.00 26.89 N +ATOM 1336 CA LYS B 70 -12.948 9.561 24.834 1.00 27.11 C +ATOM 1337 C LYS B 70 -12.203 10.214 23.674 1.00 25.24 C +ATOM 1338 O LYS B 70 -11.602 11.278 23.811 1.00 25.37 O +ATOM 1339 CB LYS B 70 -14.316 10.230 24.999 1.00 28.96 C +ATOM 1340 CG LYS B 70 -15.203 10.092 23.776 1.00 33.52 C +ATOM 1341 CD LYS B 70 -15.488 8.625 23.482 1.00 37.77 C +ATOM 1342 CE LYS B 70 -16.168 8.450 22.136 1.00 40.22 C +ATOM 1343 NZ LYS B 70 -17.461 9.183 22.073 0.00 39.62 N +ATOM 1344 N ALA B 71 -12.262 9.552 22.525 1.00 23.32 N +ATOM 1345 CA ALA B 71 -11.633 10.034 21.307 1.00 22.26 C +ATOM 1346 C ALA B 71 -12.570 9.749 20.134 1.00 22.40 C +ATOM 1347 O ALA B 71 -13.434 8.872 20.218 1.00 21.56 O +ATOM 1348 CB ALA B 71 -10.295 9.333 21.092 1.00 19.86 C +ATOM 1349 N ILE B 72 -12.412 10.514 19.057 1.00 22.10 N +ATOM 1350 CA ILE B 72 -13.208 10.332 17.845 1.00 22.96 C +ATOM 1351 C ILE B 72 -12.290 10.600 16.658 1.00 22.15 C +ATOM 1352 O ILE B 72 -11.914 11.745 16.394 1.00 23.47 O +ATOM 1353 CB ILE B 72 -14.412 11.314 17.759 1.00 22.53 C +ATOM 1354 CG1 ILE B 72 -15.329 11.150 18.973 1.00 23.04 C +ATOM 1355 CG2 ILE B 72 -15.217 11.028 16.493 1.00 18.83 C +ATOM 1356 CD1 ILE B 72 -16.543 12.061 18.943 1.00 22.79 C +ATOM 1357 N GLY B 73 -11.919 9.544 15.948 1.00 20.65 N +ATOM 1358 CA GLY B 73 -11.034 9.730 14.819 1.00 20.23 C +ATOM 1359 C GLY B 73 -11.028 8.564 13.858 1.00 19.66 C +ATOM 1360 O GLY B 73 -11.890 7.689 13.921 1.00 21.36 O +ATOM 1361 N THR B 74 -10.045 8.566 12.962 1.00 20.24 N +ATOM 1362 CA THR B 74 -9.887 7.522 11.962 1.00 20.93 C +ATOM 1363 C THR B 74 -9.453 6.207 12.590 1.00 20.48 C +ATOM 1364 O THR B 74 -8.598 6.169 13.472 1.00 20.23 O +ATOM 1365 CB THR B 74 -8.837 7.917 10.925 1.00 22.16 C +ATOM 1366 OG1 THR B 74 -9.251 9.122 10.280 1.00 24.02 O +ATOM 1367 CG2 THR B 74 -8.673 6.820 9.878 1.00 23.22 C +ATOM 1368 N VAL B 75 -10.047 5.127 12.112 1.00 20.49 N +ATOM 1369 CA VAL B 75 -9.738 3.801 12.603 1.00 19.66 C +ATOM 1370 C VAL B 75 -9.551 2.889 11.402 1.00 18.54 C +ATOM 1371 O VAL B 75 -10.400 2.830 10.511 1.00 17.86 O +ATOM 1372 CB VAL B 75 -10.887 3.258 13.502 1.00 21.12 C +ATOM 1373 CG1 VAL B 75 -10.664 1.783 13.826 1.00 21.27 C +ATOM 1374 CG2 VAL B 75 -10.956 4.069 14.785 1.00 19.06 C +ATOM 1375 N LEU B 76 -8.424 2.193 11.369 1.00 17.64 N +ATOM 1376 CA LEU B 76 -8.158 1.272 10.278 1.00 16.45 C +ATOM 1377 C LEU B 76 -8.431 -0.147 10.789 1.00 17.51 C +ATOM 1378 O LEU B 76 -8.191 -0.447 11.961 1.00 15.54 O +ATOM 1379 CB LEU B 76 -6.706 1.414 9.817 1.00 15.64 C +ATOM 1380 CG LEU B 76 -6.293 2.850 9.467 1.00 15.73 C +ATOM 1381 CD1 LEU B 76 -4.818 2.887 9.125 1.00 13.77 C +ATOM 1382 CD2 LEU B 76 -7.130 3.367 8.299 1.00 15.82 C +ATOM 1383 N VAL B 77 -8.952 -1.003 9.914 1.00 17.06 N +ATOM 1384 CA VAL B 77 -9.249 -2.383 10.266 1.00 19.16 C +ATOM 1385 C VAL B 77 -8.655 -3.281 9.197 1.00 21.00 C +ATOM 1386 O VAL B 77 -8.915 -3.095 8.011 1.00 20.30 O +ATOM 1387 CB VAL B 77 -10.771 -2.635 10.345 1.00 19.09 C +ATOM 1388 CG1 VAL B 77 -11.050 -4.116 10.600 1.00 16.88 C +ATOM 1389 CG2 VAL B 77 -11.369 -1.793 11.455 1.00 19.89 C +ATOM 1390 N GLY B 78 -7.856 -4.252 9.625 1.00 21.43 N +ATOM 1391 CA GLY B 78 -7.229 -5.153 8.681 1.00 21.89 C +ATOM 1392 C GLY B 78 -6.459 -6.281 9.341 1.00 22.57 C +ATOM 1393 O GLY B 78 -6.513 -6.456 10.563 1.00 20.31 O +ATOM 1394 N PRO B 79 -5.719 -7.065 8.546 1.00 22.67 N +ATOM 1395 CA PRO B 79 -4.942 -8.187 9.068 1.00 24.59 C +ATOM 1396 C PRO B 79 -3.719 -7.813 9.901 1.00 25.75 C +ATOM 1397 O PRO B 79 -2.585 -7.893 9.434 1.00 27.63 O +ATOM 1398 CB PRO B 79 -4.576 -8.952 7.802 1.00 21.38 C +ATOM 1399 CG PRO B 79 -4.331 -7.839 6.836 1.00 21.68 C +ATOM 1400 CD PRO B 79 -5.547 -6.957 7.085 1.00 23.74 C +ATOM 1401 N THR B 80 -3.964 -7.410 11.142 1.00 28.39 N +ATOM 1402 CA THR B 80 -2.901 -7.058 12.076 1.00 29.03 C +ATOM 1403 C THR B 80 -2.934 -8.090 13.209 1.00 30.70 C +ATOM 1404 O THR B 80 -4.001 -8.574 13.591 1.00 33.82 O +ATOM 1405 CB THR B 80 -3.104 -5.627 12.649 1.00 28.50 C +ATOM 1406 OG1 THR B 80 -2.120 -5.374 13.660 1.00 28.75 O +ATOM 1407 CG2 THR B 80 -4.501 -5.467 13.244 1.00 25.91 C +ATOM 1408 N PRO B 81 -1.764 -8.451 13.753 1.00 32.56 N +ATOM 1409 CA PRO B 81 -1.635 -9.430 14.838 1.00 32.29 C +ATOM 1410 C PRO B 81 -2.298 -9.005 16.132 1.00 31.81 C +ATOM 1411 O PRO B 81 -2.668 -9.845 16.955 1.00 33.90 O +ATOM 1412 CB PRO B 81 -0.123 -9.556 15.013 1.00 32.49 C +ATOM 1413 CG PRO B 81 0.412 -9.182 13.666 1.00 35.37 C +ATOM 1414 CD PRO B 81 -0.432 -7.991 13.329 1.00 34.75 C +ATOM 1415 N THR B 82 -2.447 -7.695 16.302 1.00 29.74 N +ATOM 1416 CA THR B 82 -3.022 -7.153 17.518 1.00 27.97 C +ATOM 1417 C THR B 82 -3.577 -5.745 17.288 1.00 24.89 C +ATOM 1418 O THR B 82 -3.159 -5.042 16.373 1.00 25.36 O +ATOM 1419 CB THR B 82 -1.938 -7.115 18.621 1.00 28.90 C +ATOM 1420 OG1 THR B 82 -2.491 -6.592 19.834 1.00 32.50 O +ATOM 1421 CG2 THR B 82 -0.754 -6.251 18.174 1.00 29.02 C +ATOM 1422 N ASN B 83 -4.527 -5.343 18.120 1.00 22.30 N +ATOM 1423 CA ASN B 83 -5.122 -4.019 18.005 1.00 19.85 C +ATOM 1424 C ASN B 83 -4.103 -2.968 18.450 1.00 19.07 C +ATOM 1425 O ASN B 83 -3.470 -3.109 19.501 1.00 18.73 O +ATOM 1426 CB ASN B 83 -6.382 -3.942 18.865 1.00 17.72 C +ATOM 1427 CG ASN B 83 -7.405 -4.995 18.485 1.00 16.93 C +ATOM 1428 OD1 ASN B 83 -7.741 -5.148 17.307 1.00 18.16 O +ATOM 1429 ND2 ASN B 83 -7.909 -5.723 19.478 1.00 13.55 N +ATOM 1430 N 1VAL B 84 -3.952 -1.920 17.646 0.50 17.27 N +ATOM 1431 N 2VAL B 84 -3.937 -1.919 17.651 0.50 17.69 N +ATOM 1432 CA 1VAL B 84 -2.994 -0.861 17.937 0.50 16.93 C +ATOM 1433 CA 2VAL B 84 -2.989 -0.870 17.996 0.50 17.70 C +ATOM 1434 C 1VAL B 84 -3.619 0.533 17.942 0.50 17.35 C +ATOM 1435 C 2VAL B 84 -3.612 0.519 17.954 0.50 17.79 C +ATOM 1436 O 1VAL B 84 -4.261 0.939 16.972 0.50 18.49 O +ATOM 1437 O 2VAL B 84 -4.242 0.906 16.969 0.50 18.92 O +ATOM 1438 CB 1VAL B 84 -1.838 -0.886 16.901 0.50 17.13 C +ATOM 1439 CB 2VAL B 84 -1.755 -0.892 17.059 0.50 18.63 C +ATOM 1440 CG11VAL B 84 -0.951 0.334 17.061 0.50 15.22 C +ATOM 1441 CG12VAL B 84 -0.969 -2.183 17.264 0.50 17.28 C +ATOM 1442 CG21VAL B 84 -1.018 -2.163 17.068 0.50 16.21 C +ATOM 1443 CG22VAL B 84 -2.195 -0.766 15.612 0.50 18.59 C +ATOM 1444 N ILE B 85 -3.435 1.260 19.040 1.00 16.28 N +ATOM 1445 CA ILE B 85 -3.954 2.615 19.146 1.00 15.34 C +ATOM 1446 C ILE B 85 -2.742 3.483 18.818 1.00 16.49 C +ATOM 1447 O ILE B 85 -1.755 3.481 19.557 1.00 17.67 O +ATOM 1448 CB ILE B 85 -4.425 2.933 20.573 1.00 14.57 C +ATOM 1449 CG1 ILE B 85 -5.483 1.919 21.009 1.00 15.95 C +ATOM 1450 CG2 ILE B 85 -4.962 4.353 20.638 1.00 13.86 C +ATOM 1451 CD1 ILE B 85 -6.723 1.916 20.142 1.00 15.32 C +ATOM 1452 N GLY B 86 -2.813 4.209 17.706 1.00 16.10 N +ATOM 1453 CA GLY B 86 -1.700 5.045 17.288 1.00 15.07 C +ATOM 1454 C GLY B 86 -1.746 6.477 17.781 1.00 13.48 C +ATOM 1455 O GLY B 86 -2.602 6.838 18.593 1.00 10.90 O +ATOM 1456 N ARG B 87 -0.826 7.296 17.270 1.00 13.27 N +ATOM 1457 CA ARG B 87 -0.719 8.695 17.670 1.00 13.99 C +ATOM 1458 C ARG B 87 -1.932 9.549 17.329 1.00 13.02 C +ATOM 1459 O ARG B 87 -2.198 10.539 18.005 1.00 15.32 O +ATOM 1460 CB ARG B 87 0.545 9.331 17.069 1.00 14.43 C +ATOM 1461 CG ARG B 87 1.831 8.823 17.695 1.00 18.39 C +ATOM 1462 CD ARG B 87 3.077 9.541 17.170 1.00 19.32 C +ATOM 1463 NE ARG B 87 3.164 9.544 15.711 1.00 20.08 N +ATOM 1464 CZ ARG B 87 2.802 10.569 14.943 1.00 21.73 C +ATOM 1465 NH1 ARG B 87 2.326 11.682 15.490 1.00 19.48 N +ATOM 1466 NH2 ARG B 87 2.927 10.485 13.628 1.00 21.87 N +ATOM 1467 N ASN B 88 -2.668 9.180 16.288 1.00 14.06 N +ATOM 1468 CA ASN B 88 -3.837 9.957 15.926 1.00 13.44 C +ATOM 1469 C ASN B 88 -4.855 9.987 17.081 1.00 14.59 C +ATOM 1470 O ASN B 88 -5.498 11.014 17.327 1.00 14.19 O +ATOM 1471 CB ASN B 88 -4.459 9.411 14.629 1.00 14.35 C +ATOM 1472 CG ASN B 88 -5.090 8.037 14.797 1.00 17.45 C +ATOM 1473 OD1 ASN B 88 -4.458 7.101 15.288 1.00 19.59 O +ATOM 1474 ND2 ASN B 88 -6.346 7.909 14.369 1.00 17.60 N +ATOM 1475 N LEU B 89 -4.988 8.883 17.810 1.00 11.79 N +ATOM 1476 CA LEU B 89 -5.923 8.859 18.935 1.00 13.75 C +ATOM 1477 C LEU B 89 -5.237 9.181 20.270 1.00 15.45 C +ATOM 1478 O LEU B 89 -5.843 9.798 21.159 1.00 15.33 O +ATOM 1479 CB LEU B 89 -6.621 7.499 19.034 1.00 12.12 C +ATOM 1480 CG LEU B 89 -7.433 7.096 17.804 1.00 15.71 C +ATOM 1481 CD1 LEU B 89 -8.078 5.728 18.030 1.00 17.34 C +ATOM 1482 CD2 LEU B 89 -8.488 8.154 17.530 1.00 16.33 C +ATOM 1483 N LEU B 90 -3.979 8.766 20.405 1.00 13.32 N +ATOM 1484 CA LEU B 90 -3.219 9.010 21.625 1.00 14.76 C +ATOM 1485 C LEU B 90 -3.157 10.495 21.969 1.00 15.86 C +ATOM 1486 O LEU B 90 -3.235 10.866 23.137 1.00 15.33 O +ATOM 1487 CB LEU B 90 -1.796 8.450 21.491 1.00 13.96 C +ATOM 1488 CG LEU B 90 -1.618 6.925 21.487 1.00 14.08 C +ATOM 1489 CD1 LEU B 90 -0.141 6.587 21.345 1.00 15.83 C +ATOM 1490 CD2 LEU B 90 -2.182 6.322 22.768 1.00 10.77 C +ATOM 1491 N THR B 91 -3.012 11.343 20.954 1.00 18.86 N +ATOM 1492 CA THR B 91 -2.947 12.784 21.186 1.00 17.15 C +ATOM 1493 C THR B 91 -4.293 13.284 21.677 1.00 19.30 C +ATOM 1494 O THR B 91 -4.357 14.189 22.506 1.00 20.39 O +ATOM 1495 CB THR B 91 -2.583 13.564 19.906 1.00 16.60 C +ATOM 1496 OG1 THR B 91 -3.439 13.153 18.837 1.00 16.51 O +ATOM 1497 CG2 THR B 91 -1.137 13.335 19.524 1.00 13.49 C +ATOM 1498 N GLN B 92 -5.370 12.691 21.165 1.00 19.23 N +ATOM 1499 CA GLN B 92 -6.716 13.095 21.563 1.00 20.06 C +ATOM 1500 C GLN B 92 -6.966 12.915 23.055 1.00 20.73 C +ATOM 1501 O GLN B 92 -7.768 13.643 23.647 1.00 19.61 O +ATOM 1502 CB GLN B 92 -7.774 12.325 20.760 1.00 19.44 C +ATOM 1503 CG GLN B 92 -8.014 12.911 19.380 1.00 19.17 C +ATOM 1504 CD GLN B 92 -9.221 12.317 18.688 1.00 19.41 C +ATOM 1505 OE1 GLN B 92 -10.247 12.064 19.314 1.00 19.83 O +ATOM 1506 NE2 GLN B 92 -9.111 12.109 17.384 1.00 18.28 N +ATOM 1507 N ILE B 93 -6.274 11.954 23.663 1.00 21.12 N +ATOM 1508 CA ILE B 93 -6.433 11.704 25.088 1.00 21.81 C +ATOM 1509 C ILE B 93 -5.300 12.321 25.906 1.00 23.47 C +ATOM 1510 O ILE B 93 -5.101 11.967 27.066 1.00 24.87 O +ATOM 1511 CB ILE B 93 -6.507 10.198 25.395 1.00 21.80 C +ATOM 1512 CG1 ILE B 93 -5.177 9.520 25.050 1.00 21.06 C +ATOM 1513 CG2 ILE B 93 -7.647 9.569 24.602 1.00 22.39 C +ATOM 1514 CD1 ILE B 93 -5.071 8.085 25.555 1.00 19.77 C +ATOM 1515 N GLY B 94 -4.562 13.244 25.296 1.00 23.66 N +ATOM 1516 CA GLY B 94 -3.478 13.916 25.996 1.00 22.37 C +ATOM 1517 C GLY B 94 -2.399 12.984 26.507 1.00 21.84 C +ATOM 1518 O GLY B 94 -1.889 13.149 27.615 1.00 21.08 O +ATOM 1519 N CYS B 95 -2.041 12.009 25.683 1.00 21.10 N +ATOM 1520 CA CYS B 95 -1.028 11.032 26.046 1.00 21.91 C +ATOM 1521 C CYS B 95 0.370 11.551 25.736 1.00 22.44 C +ATOM 1522 O CYS B 95 0.603 12.113 24.664 1.00 23.28 O +ATOM 1523 CB CYS B 95 -1.277 9.736 25.279 1.00 22.26 C +ATOM 1524 SG CYS B 95 -0.239 8.396 25.805 1.00 28.21 S +ATOM 1525 N THR B 96 1.297 11.379 26.678 1.00 20.66 N +ATOM 1526 CA THR B 96 2.677 11.814 26.467 1.00 21.60 C +ATOM 1527 C THR B 96 3.683 10.786 26.961 1.00 22.04 C +ATOM 1528 O THR B 96 3.348 9.890 27.741 1.00 21.43 O +ATOM 1529 CB THR B 96 3.003 13.137 27.201 1.00 23.05 C +ATOM 1530 OG1 THR B 96 2.788 12.968 28.608 1.00 22.43 O +ATOM 1531 CG2 THR B 96 2.146 14.280 26.667 1.00 23.25 C +ATOM 1532 N LEU B 97 4.919 10.930 26.494 1.00 20.77 N +ATOM 1533 CA LEU B 97 6.009 10.059 26.900 1.00 20.18 C +ATOM 1534 C LEU B 97 6.820 10.832 27.923 1.00 19.86 C +ATOM 1535 O LEU B 97 7.113 12.017 27.726 1.00 19.34 O +ATOM 1536 CB LEU B 97 6.895 9.690 25.705 1.00 23.60 C +ATOM 1537 CG LEU B 97 6.480 8.493 24.847 1.00 25.91 C +ATOM 1538 CD1 LEU B 97 7.515 8.269 23.752 1.00 27.41 C +ATOM 1539 CD2 LEU B 97 6.377 7.246 25.717 1.00 28.94 C +ATOM 1540 N ASN B 98 7.185 10.167 29.015 1.00 17.84 N +ATOM 1541 CA ASN B 98 7.943 10.826 30.070 1.00 19.74 C +ATOM 1542 C ASN B 98 9.060 9.977 30.670 1.00 20.38 C +ATOM 1543 O ASN B 98 8.893 8.780 30.903 1.00 20.79 O +ATOM 1544 CB ASN B 98 6.993 11.242 31.203 1.00 20.54 C +ATOM 1545 CG ASN B 98 5.893 12.184 30.736 1.00 23.72 C +ATOM 1546 OD1 ASN B 98 6.066 13.401 30.732 1.00 27.31 O +ATOM 1547 ND2 ASN B 98 4.758 11.621 30.330 1.00 23.68 N +ATOM 1548 N PHE B 99 10.203 10.609 30.900 1.00 20.53 N +ATOM 1549 CA PHE B 99 11.332 9.960 31.551 1.00 24.90 C +ATOM 1550 C PHE B 99 12.312 11.040 31.998 1.00 26.19 C +ATOM 1551 O PHE B 99 12.039 12.221 31.714 1.00 27.54 O +ATOM 1552 CB PHE B 99 12.022 8.946 30.627 1.00 27.02 C +ATOM 1553 CG PHE B 99 12.609 9.540 29.387 1.00 28.46 C +ATOM 1554 CD1 PHE B 99 11.832 9.704 28.247 1.00 29.53 C +ATOM 1555 CD2 PHE B 99 13.953 9.904 29.348 1.00 28.33 C +ATOM 1556 CE1 PHE B 99 12.385 10.222 27.078 1.00 30.83 C +ATOM 1557 CE2 PHE B 99 14.515 10.423 28.186 1.00 29.67 C +ATOM 1558 CZ PHE B 99 13.729 10.582 27.046 1.00 30.38 C +ATOM 1559 OXT PHE B 99 13.327 10.712 32.644 1.00 30.09 O +TER 1560 PHE B 99 +HETATM 1561 C ACT A 500 19.652 8.162 11.352 1.00 70.36 C +HETATM 1562 O ACT A 500 20.801 7.900 10.536 1.00 70.47 O +HETATM 1563 OXT ACT A 500 19.819 8.061 12.671 1.00 71.65 O +HETATM 1564 CH3 ACT A 500 18.419 8.832 10.772 1.00 70.05 C +HETATM 1565 C ACT A 501 17.301 -6.809 27.016 1.00 52.29 C +HETATM 1566 O ACT A 501 18.368 -6.325 27.839 1.00 54.05 O +HETATM 1567 OXT ACT A 501 17.531 -6.824 25.704 1.00 52.94 O +HETATM 1568 CH3 ACT A 501 16.141 -7.586 27.620 1.00 52.09 C +HETATM 1569 C ACT A 502 12.542 17.140 33.028 1.00 35.89 C +HETATM 1570 O ACT A 502 13.723 17.034 32.223 1.00 35.62 O +HETATM 1571 OXT ACT A 502 12.748 17.380 34.321 1.00 38.42 O +HETATM 1572 CH3 ACT A 502 11.191 17.441 32.395 1.00 35.69 C +HETATM 1573 C ACT A 503 6.539 13.403 11.494 1.00 69.27 C +HETATM 1574 O ACT A 503 5.683 12.825 10.501 1.00 70.91 O +HETATM 1575 OXT ACT A 503 5.925 13.866 12.582 1.00 68.94 O +HETATM 1576 CH3 ACT A 503 8.029 13.088 11.516 1.00 68.83 C +HETATM 1577 C ACT A 506 30.709 3.903 21.771 1.00 62.45 C +HETATM 1578 O ACT A 506 29.777 3.584 22.814 1.00 63.20 O +HETATM 1579 OXT ACT A 506 30.364 4.894 20.946 1.00 62.14 O +HETATM 1580 CH3 ACT A 506 31.837 2.944 21.410 1.00 61.41 C +HETATM 1581 C ACT A 509 27.269 0.438 8.100 1.00 60.48 C +HETATM 1582 O ACT A 509 26.459 -0.128 7.059 1.00 61.68 O +HETATM 1583 OXT ACT A 509 28.122 -0.395 8.695 1.00 59.62 O +HETATM 1584 CH3 ACT A 509 26.870 1.744 8.770 1.00 60.26 C +HETATM 1585 C ACT B 505 -16.978 -8.885 14.360 1.00 36.62 C +HETATM 1586 O ACT B 505 -16.592 -7.545 14.682 1.00 39.48 O +HETATM 1587 OXT ACT B 505 -17.105 -9.711 15.398 1.00 38.60 O +HETATM 1588 CH3 ACT B 505 -17.630 -9.203 13.029 1.00 36.23 C +HETATM 1589 C ACT B 507 -7.287 11.545 12.290 1.00 33.52 C +HETATM 1590 O ACT B 507 -8.040 10.872 13.309 1.00 30.94 O +HETATM 1591 OXT ACT B 507 -6.863 10.796 11.271 1.00 35.46 O +HETATM 1592 CH3 ACT B 507 -6.641 12.894 12.569 1.00 33.15 C +HETATM 1593 C ACT B 508 -7.512 7.994 34.922 1.00 53.20 C +HETATM 1594 O ACT B 508 -7.680 6.572 34.945 1.00 55.31 O +HETATM 1595 OXT ACT B 508 -8.498 8.677 34.341 1.00 53.60 O +HETATM 1596 CH3 ACT B 508 -6.559 8.677 35.887 1.00 53.53 C +HETATM 1597 N1 XN3 B 807 2.987 -5.221 16.433 1.00 32.07 N +HETATM 1598 C1 XN3 B 807 4.424 -5.136 15.883 1.00 28.53 C +HETATM 1599 C2 XN3 B 807 5.274 -4.003 16.455 1.00 25.38 C +HETATM 1600 C3 XN3 B 807 6.589 -4.107 15.780 1.00 25.92 C +HETATM 1601 O1 XN3 B 807 6.690 -3.717 14.587 1.00 23.55 O +HETATM 1602 N2 XN3 B 807 7.625 -4.613 16.505 1.00 24.16 N +HETATM 1603 C4 XN3 B 807 9.044 -4.825 16.155 1.00 22.66 C +HETATM 1604 C5 XN3 B 807 9.776 -5.467 17.364 1.00 21.20 C +HETATM 1605 C6 XN3 B 807 9.731 -3.618 15.929 1.00 19.70 C +HETATM 1606 C7 XN3 B 807 9.271 -5.728 14.980 1.00 23.52 C +HETATM 1607 N3 XN3 B 807 4.408 -2.732 16.155 1.00 24.89 N +HETATM 1608 C8 XN3 B 807 2.977 -2.721 16.623 1.00 25.69 C +HETATM 1609 C9 XN3 B 807 2.304 -3.992 16.089 1.00 29.01 C +HETATM 1610 C10 XN3 B 807 5.034 -1.478 16.685 1.00 22.80 C +HETATM 1611 C11 XN3 B 807 5.031 -0.404 15.652 1.00 21.82 C +HETATM 1612 O2 XN3 B 807 5.026 0.651 16.597 1.00 18.53 O +HETATM 1613 C12 XN3 B 807 6.260 -0.144 14.795 1.00 19.65 C +HETATM 1614 C13 XN3 B 807 6.247 0.968 13.736 1.00 20.74 C +HETATM 1615 C14 XN3 B 807 7.676 1.026 12.987 1.00 23.30 C +HETATM 1616 C15 XN3 B 807 7.708 2.134 11.912 1.00 24.68 C +HETATM 1617 C16 XN3 B 807 7.564 3.576 12.269 1.00 24.39 C +HETATM 1618 C17 XN3 B 807 7.586 4.581 11.223 1.00 27.15 C +HETATM 1619 C18 XN3 B 807 7.753 4.151 9.811 1.00 28.57 C +HETATM 1620 C19 XN3 B 807 7.895 2.718 9.474 1.00 27.74 C +HETATM 1621 C20 XN3 B 807 7.872 1.729 10.518 1.00 24.28 C +HETATM 1622 C21 XN3 B 807 5.136 0.742 12.627 1.00 22.46 C +HETATM 1623 O3 XN3 B 807 4.774 -0.409 12.158 1.00 23.61 O +HETATM 1624 N4 XN3 B 807 4.646 1.895 12.231 1.00 22.78 N +HETATM 1625 C22 XN3 B 807 3.633 2.075 11.211 1.00 22.10 C +HETATM 1626 C23 XN3 B 807 3.599 3.499 10.677 1.00 19.09 C +HETATM 1627 O4 XN3 B 807 3.736 4.453 11.726 1.00 17.77 O +HETATM 1628 C24 XN3 B 807 2.302 3.578 9.921 1.00 19.30 C +HETATM 1629 C25 XN3 B 807 1.255 2.845 10.718 1.00 20.10 C +HETATM 1630 C26 XN3 B 807 -0.140 2.839 10.859 1.00 21.37 C +HETATM 1631 C27 XN3 B 807 -0.724 1.905 11.805 1.00 22.65 C +HETATM 1632 C28 XN3 B 807 0.109 0.984 12.599 1.00 21.20 C +HETATM 1633 C29 XN3 B 807 1.518 0.980 12.465 1.00 18.84 C +HETATM 1634 C30 XN3 B 807 2.167 1.848 11.576 1.00 20.81 C +HETATM 1635 C31 XN3 B 807 2.237 -6.357 15.862 1.00 34.59 C +HETATM 1636 C32 XN3 B 807 2.785 -7.749 16.170 1.00 40.57 C +HETATM 1637 C33 XN3 B 807 2.627 -8.346 17.497 1.00 41.40 C +HETATM 1638 C34 XN3 B 807 3.824 -10.363 16.761 1.00 45.47 C +HETATM 1639 C35 XN3 B 807 4.019 -9.841 15.442 1.00 44.97 C +HETATM 1640 C36 XN3 B 807 3.485 -8.508 15.132 1.00 42.79 C +HETATM 1641 O5 XN3 B 807 4.418 -11.636 16.810 1.00 47.50 O +HETATM 1642 C38 XN3 B 807 5.050 -12.091 15.549 1.00 47.92 C +HETATM 1643 O6 XN3 B 807 4.711 -10.844 14.773 1.00 47.06 O +HETATM 1644 C37 XN3 B 807 3.134 -9.674 17.873 1.00 44.54 C +HETATM 1645 O HOH A 510 16.803 14.554 30.805 1.00 24.47 O +HETATM 1646 O HOH A 511 19.241 13.738 33.309 1.00 54.47 O +HETATM 1647 O HOH A 512 -6.434 11.345 33.344 1.00 35.93 O +HETATM 1648 O HOH A 513 1.063 17.170 30.223 1.00 47.16 O +HETATM 1649 O HOH A 514 4.908 16.416 19.198 1.00 37.45 O +HETATM 1650 O HOH A 515 11.117 9.790 7.306 1.00 61.17 O +HETATM 1651 O HOH A 516 29.682 9.513 14.954 1.00 49.40 O +HETATM 1652 O HOH A 517 19.087 -15.149 23.389 1.00 54.90 O +HETATM 1653 O HOH A 518 21.769 -18.749 22.876 1.00 53.32 O +HETATM 1654 O HOH A 519 20.425 14.912 23.255 1.00 53.93 O +HETATM 1655 O HOH A 520 5.371 -3.530 23.371 1.00 25.23 O +HETATM 1656 O HOH A 521 10.758 -6.474 26.272 1.00 32.08 O +HETATM 1657 O HOH A 522 15.955 -5.866 21.201 1.00 11.96 O +HETATM 1658 O HOH A 523 8.226 -11.512 16.615 1.00 30.90 O +HETATM 1659 O HOH A 524 8.949 8.445 33.742 1.00 35.74 O +HETATM 1660 O HOH A 525 12.171 8.267 34.505 1.00 41.42 O +HETATM 1661 O HOH A 526 21.873 -11.916 26.779 1.00 65.27 O +HETATM 1662 O HOH A 527 14.445 -9.659 5.923 1.00 49.81 O +HETATM 1663 O HOH A 528 -0.139 21.264 22.419 1.00 27.58 O +HETATM 1664 O HOH A 529 4.423 10.680 10.024 1.00 40.51 O +HETATM 1665 O HOH A 530 10.730 9.019 10.961 1.00 40.01 O +HETATM 1666 O HOH A 531 8.120 8.741 6.534 1.00 40.09 O +HETATM 1667 O HOH A 532 1.661 15.126 31.691 1.00 54.72 O +HETATM 1668 O HOH A 533 10.639 15.644 17.303 1.00 52.99 O +HETATM 1669 O HOH A 534 15.413 6.836 12.318 1.00 30.23 O +HETATM 1670 O HOH A 535 20.643 5.101 11.356 1.00 44.96 O +HETATM 1671 O HOH A 536 17.314 14.810 20.686 1.00 36.63 O +HETATM 1672 O HOH A 537 27.885 1.049 21.704 1.00 41.04 O +HETATM 1673 O HOH A 538 23.792 -19.811 21.309 1.00 40.42 O +HETATM 1674 O HOH A 539 21.643 10.485 23.163 1.00 32.66 O +HETATM 1675 O HOH A 540 7.788 -8.891 27.515 1.00 48.26 O +HETATM 1676 O HOH A 541 11.173 -9.882 23.493 1.00 47.14 O +HETATM 1677 O HOH A 542 21.751 -8.366 25.696 1.00 33.49 O +HETATM 1678 O HOH A 543 24.016 -12.288 20.291 1.00 53.36 O +HETATM 1679 O HOH A 544 26.268 -2.726 6.824 1.00 83.27 O +HETATM 1680 O HOH A 545 15.639 2.064 35.056 1.00 43.69 O +HETATM 1681 O HOH A 546 32.266 5.391 29.458 1.00 37.67 O +HETATM 1682 O HOH A 547 10.837 -13.846 20.251 1.00 51.14 O +HETATM 1683 O HOH A 548 23.015 1.987 6.150 1.00 66.60 O +HETATM 1684 O HOH A 549 22.561 7.259 8.673 1.00 61.42 O +HETATM 1685 O HOH A 550 30.628 7.543 28.360 1.00 35.33 O +HETATM 1686 O HOH A 551 28.476 9.746 29.396 1.00 69.27 O +HETATM 1687 O HOH A 552 8.032 14.144 19.184 1.00 59.67 O +HETATM 1688 O HOH A 553 28.758 8.614 24.811 1.00 52.34 O +HETATM 1689 O HOH A 554 9.444 -8.760 25.525 1.00 31.27 O +HETATM 1690 O HOH A 555 31.477 -11.385 21.244 1.00 45.17 O +HETATM 1691 O HOH A 556 20.314 -8.025 9.493 1.00 51.91 O +HETATM 1692 O HOH A 557 22.338 -11.331 8.212 1.00 48.98 O +HETATM 1693 O HOH A 558 26.839 4.550 23.745 1.00 49.91 O +HETATM 1694 O HOH A 559 18.305 7.428 32.650 1.00 56.88 O +HETATM 1695 O HOH A 560 15.802 -0.858 5.631 1.00 54.61 O +HETATM 1696 O HOH A 561 6.272 6.883 5.971 1.00 52.30 O +HETATM 1697 O HOH A 562 10.306 18.520 27.699 1.00 45.99 O +HETATM 1698 O HOH A 563 28.864 4.372 25.402 1.00 51.21 O +HETATM 1699 O HOH A 564 27.044 -5.447 6.658 1.00 41.42 O +HETATM 1700 O HOH A 565 9.870 15.991 35.562 1.00 51.62 O +HETATM 1701 O HOH A 566 18.052 -0.200 6.863 1.00 31.19 O +HETATM 1702 O HOH A 567 7.102 17.646 22.821 1.00 46.38 O +HETATM 1703 O HOH B 808 -10.227 -4.938 2.625 1.00 43.76 O +HETATM 1704 O HOH B 809 -8.916 -5.776 4.945 1.00 42.36 O +HETATM 1705 O HOH B 810 -3.157 -6.814 3.034 1.00 19.97 O +HETATM 1706 O HOH B 811 -1.300 15.844 23.246 1.00 48.01 O +HETATM 1707 O HOH B 812 -6.384 16.708 24.000 1.00 29.38 O +HETATM 1708 O HOH B 813 4.783 7.587 15.611 1.00 18.11 O +HETATM 1709 O HOH B 814 6.818 -5.661 18.959 1.00 20.81 O +HETATM 1710 O HOH B 815 -17.986 -12.151 16.250 1.00 43.84 O +HETATM 1711 O HOH B 816 -18.660 -1.229 6.967 1.00 44.15 O +HETATM 1712 O HOH B 817 5.084 -2.717 33.286 1.00 35.41 O +HETATM 1713 O HOH B 818 -6.626 12.668 15.562 1.00 26.65 O +HETATM 1714 O HOH B 819 -11.713 10.822 11.158 1.00 36.44 O +HETATM 1715 O HOH B 820 5.739 -2.895 12.006 1.00 22.02 O +HETATM 1716 O HOH B 821 -1.144 6.818 1.698 1.00 33.88 O +HETATM 1717 O HOH B 822 8.751 1.706 31.980 1.00 31.19 O +HETATM 1718 O HOH B 823 -9.386 -8.259 21.960 1.00 37.27 O +HETATM 1719 O HOH B 824 -4.026 -8.657 23.149 1.00 42.64 O +HETATM 1720 O HOH B 825 -14.435 -8.834 8.460 1.00 45.57 O +HETATM 1721 O HOH B 826 0.180 13.621 29.472 1.00 38.58 O +HETATM 1722 O HOH B 827 -3.062 14.993 29.351 1.00 34.79 O +HETATM 1723 O HOH B 828 0.798 14.165 22.870 1.00 27.37 O +HETATM 1724 O HOH B 829 -13.380 13.803 15.162 1.00 24.87 O +HETATM 1725 O HOH B 830 -5.862 5.576 12.274 1.00 34.37 O +HETATM 1726 O HOH B 831 -18.077 3.623 18.329 1.00 15.48 O +HETATM 1727 O HOH B 832 2.813 -1.801 30.465 1.00 34.63 O +HETATM 1728 O HOH B 833 2.913 -9.964 29.076 1.00 58.68 O +HETATM 1729 O HOH B 834 -16.935 5.853 8.502 1.00 69.49 O +HETATM 1730 O HOH B 835 1.493 0.836 35.389 1.00 42.39 O +HETATM 1731 O HOH B 836 -7.819 0.074 30.517 1.00 38.35 O +HETATM 1732 O HOH B 837 -12.376 2.144 28.325 1.00 33.53 O +HETATM 1733 O HOH B 838 -5.407 0.985 -3.245 1.00 40.39 O +HETATM 1734 O HOH B 839 -4.580 2.899 -1.548 1.00 44.01 O +HETATM 1735 O HOH B 840 -9.691 -7.974 18.999 1.00 34.01 O +HETATM 1736 O HOH B 841 1.922 3.495 6.050 1.00 31.11 O +HETATM 1737 O HOH B 842 2.032 6.672 7.910 1.00 41.88 O +HETATM 1738 O HOH B 843 -0.975 10.544 13.351 1.00 36.75 O +HETATM 1739 O HOH B 844 -19.638 8.992 4.814 1.00 50.39 O +HETATM 1740 O HOH B 845 -8.880 10.394 2.916 1.00 47.20 O +HETATM 1741 O HOH B 846 -2.055 -9.262 4.157 1.00 32.51 O +HETATM 1742 O HOH B 847 -6.189 9.100 7.252 1.00 51.24 O +HETATM 1743 O HOH B 848 -3.319 9.408 37.481 1.00 48.57 O +HETATM 1744 O HOH B 849 -0.910 8.582 38.061 1.00 46.36 O +HETATM 1745 O HOH B 850 -2.796 4.104 0.776 1.00 44.10 O +HETATM 1746 O HOH B 851 4.891 -5.352 35.230 1.00 42.65 O +HETATM 1747 O HOH B 852 -12.877 -10.067 19.608 1.00 67.45 O +HETATM 1748 O HOH B 853 -0.138 -11.649 18.147 1.00 54.20 O +HETATM 1749 O HOH B 854 10.969 -3.658 5.905 1.00 41.31 O +HETATM 1750 O HOH B 855 2.977 -5.582 18.988 1.00 48.72 O +HETATM 1751 O HOH B 856 -7.541 3.765 35.529 1.00 37.52 O +HETATM 1752 O HOH B 857 -15.668 -8.136 17.110 1.00 46.50 O +HETATM 1753 O HOH B 858 -14.549 11.346 0.268 1.00 44.85 O +HETATM 1754 O HOH B 859 -10.667 -0.031 30.384 1.00 54.09 O +HETATM 1755 O HOH B 860 -17.233 10.903 0.635 1.00 60.19 O +HETATM 1756 O HOH B 861 -15.922 -8.393 28.522 1.00 42.68 O +HETATM 1757 O HOH B 862 2.230 13.376 12.281 1.00 51.43 O +HETATM 1758 O HOH B 863 0.234 -6.132 29.857 1.00 51.58 O +HETATM 1759 O HOH B 864 -10.428 12.968 25.328 1.00 47.93 O +HETATM 1760 O HOH B 865 8.380 -9.584 4.917 1.00 45.04 O +HETATM 1761 O HOH B 866 -17.783 8.876 27.690 1.00 47.45 O +HETATM 1762 O HOH B 867 15.046 13.053 32.942 1.00 57.11 O +CONECT 1561 1562 1563 1564 +CONECT 1562 1561 +CONECT 1563 1561 +CONECT 1564 1561 +CONECT 1565 1566 1567 1568 +CONECT 1566 1565 +CONECT 1567 1565 +CONECT 1568 1565 +CONECT 1569 1570 1571 1572 +CONECT 1570 1569 +CONECT 1571 1569 +CONECT 1572 1569 +CONECT 1573 1574 1575 1576 +CONECT 1574 1573 +CONECT 1575 1573 +CONECT 1576 1573 +CONECT 1577 1578 1579 1580 +CONECT 1578 1577 +CONECT 1579 1577 +CONECT 1580 1577 +CONECT 1581 1582 1583 1584 +CONECT 1582 1581 +CONECT 1583 1581 +CONECT 1584 1581 +CONECT 1585 1586 1587 1588 +CONECT 1586 1585 +CONECT 1587 1585 +CONECT 1588 1585 +CONECT 1589 1590 1591 1592 +CONECT 1590 1589 +CONECT 1591 1589 +CONECT 1592 1589 +CONECT 1593 1594 1595 1596 +CONECT 1594 1593 +CONECT 1595 1593 +CONECT 1596 1593 +CONECT 1597 1598 1609 1635 +CONECT 1598 1597 1599 +CONECT 1599 1598 1600 1607 +CONECT 1600 1599 1601 1602 +CONECT 1601 1600 +CONECT 1602 1600 1603 +CONECT 1603 1602 1604 1605 1606 +CONECT 1604 1603 +CONECT 1605 1603 +CONECT 1606 1603 +CONECT 1607 1599 1608 1610 +CONECT 1608 1607 1609 +CONECT 1609 1597 1608 +CONECT 1610 1607 1611 +CONECT 1611 1610 1612 1613 +CONECT 1612 1611 +CONECT 1613 1611 1614 +CONECT 1614 1613 1615 1622 +CONECT 1615 1614 1616 +CONECT 1616 1615 1617 1621 +CONECT 1617 1616 1618 +CONECT 1618 1617 1619 +CONECT 1619 1618 1620 +CONECT 1620 1619 1621 +CONECT 1621 1616 1620 +CONECT 1622 1614 1623 1624 +CONECT 1623 1622 +CONECT 1624 1622 1625 +CONECT 1625 1624 1626 1634 +CONECT 1626 1625 1627 1628 +CONECT 1627 1626 +CONECT 1628 1626 1629 +CONECT 1629 1628 1630 1634 +CONECT 1630 1629 1631 +CONECT 1631 1630 1632 +CONECT 1632 1631 1633 +CONECT 1633 1632 1634 +CONECT 1634 1625 1629 1633 +CONECT 1635 1597 1636 +CONECT 1636 1635 1637 1640 +CONECT 1637 1636 1644 +CONECT 1638 1639 1641 1644 +CONECT 1639 1638 1640 1643 +CONECT 1640 1636 1639 +CONECT 1641 1638 1642 +CONECT 1642 1641 1643 +CONECT 1643 1639 1642 +CONECT 1644 1637 1638 +MASTER 293 0 10 2 20 0 19 6 1706 2 84 16 +END diff --git a/tests/structure/data/README.rst b/tests/structure/data/README.rst index b08aa0612..4ea852ac1 100644 --- a/tests/structure/data/README.rst +++ b/tests/structure/data/README.rst @@ -1,29 +1,30 @@ Test structures =============== -1AKI: Very simple protein structure -1DIX: Structure contains insertion code -1F2N: Structure contains biological assembly -5ZNG: Structure contains biological assembly with multiple entries in _pdbx_struct_assembly_gen -4ZXB: Multiple entries in _pdbx_struct_assembly_gen for the same assembly_id -1NCB: Multiple entries in _pdbx_struct_assembly_gen for the same assembly_id and chains -1GYA: Large multi-model structure -2AXD: Multi-model structure with different number of atoms per model -1IGY: Multi-chain structure -1L2Y: Very small and very simple multi-model structure -1O1Z: Structure contains negative residue IDs -3O5R: Structure contains altlocs -5H73: Structure contains residue with "'" in atom name -1QXB: Structure contains complementary DNA-sequence (only used in `base_pairs`) -5UGO: Structure contains deoxynucleotide -4GXY: Structure contains ribonucleotide -2D0F: Structure contains oligosaccharides -5EIL: Structure contains a non-canonical amino acid on each chain -4P5J: Structure contains a non-canonical nucleotide -1CRR: Multi-model structure with the first model ID not being 1 -7GSA: Contains 5-character residue name 'A1AA6' -4I39: Contains altlocs for every atom -3WIP: Structure contains a pi-cation interaction between the protein and ligand +- 1AKI: Very simple protein structure +- 1DIX: Structure contains insertion code +- 1F2N: Structure contains biological assembly +- 5ZNG: Structure contains biological assembly with multiple entries in _pdbx_struct_assembly_gen +- 4ZXB: Multiple entries in _pdbx_struct_assembly_gen for the same assembly_id +- 1NCB: Multiple entries in _pdbx_struct_assembly_gen for the same assembly_id and chains +- 1GYA: Large multi-model structure +- 2AXD: Multi-model structure with different number of atoms per model +- 1IGY: Multi-chain structure +- 1L2Y: Very small and very simple multi-model structure +- 1O1Z: Structure contains negative residue IDs +- 3O5R: Structure contains altlocs +- 5H73: Structure contains residue with "'" in atom name +- 1QXB: Structure contains complementary DNA-sequence (only used in `base_pairs`) +- 5UGO: Structure contains deoxynucleotide +- 4GXY: Structure contains ribonucleotide +- 2D0F: Structure contains oligosaccharides +- 5EIL: Structure contains a non-canonical amino acid on each chain +- 4P5J: Structure contains a non-canonical nucleotide +- 1CRR: Multi-model structure with the first model ID not being 1 +- 7GSA: Contains 5-character residue name 'A1AA6' +- 4I39: Contains altlocs for every atom +- 1K6P: Structure contains numeric altloc IDs +- 3WIP: Structure contains a pi-cation interaction between the protein and ligand Creation -------- diff --git a/tests/structure/data/ids.txt b/tests/structure/data/ids.txt index 78f4fc697..ad8364eb5 100644 --- a/tests/structure/data/ids.txt +++ b/tests/structure/data/ids.txt @@ -22,4 +22,5 @@ 4zxb 1ncb 4i39 -3wip \ No newline at end of file +3wip +1k6p \ No newline at end of file diff --git a/tests/structure/io/test_pdbx.py b/tests/structure/io/test_pdbx.py index 83e73dcd0..715db73ac 100644 --- a/tests/structure/io/test_pdbx.py +++ b/tests/structure/io/test_pdbx.py @@ -156,6 +156,7 @@ def test_conversion(monkeypatch, tmpdir, format, path, model, find_matches_by_di "1aki", # has no altloc IDs "3o5r", # has altloc IDs "4i39", # has altloc IDs for all atoms + "1k6p", # has numeric altloc IDs ], ) def test_filter_altloc(pdb_id): @@ -178,6 +179,12 @@ def test_filter_altloc(pdb_id): assert atoms["all"].array_length() > atoms["first"].array_length() else: assert atoms["all"].array_length() == atoms["first"].array_length() + # Also at least one altloc variant for each residue must be selected + # -> No residue must be missing after altloc filtering + # -> As "all" contains all atoms without filtering, we can use it for reference + res_ids = np.unique(atoms["all"].res_id).tolist() + assert np.unique(atoms["first"].res_id).tolist() == res_ids + assert np.unique(atoms["occupancy"].res_id).tolist() == res_ids @pytest.mark.parametrize("altloc", ["first", "occupancy"]) @@ -633,11 +640,11 @@ def test_unit_cell_pdb_consistency(pdb_path): distance_matrix = np.full((len(sym_id_masks), len(sym_id_masks)), np.nan) for i, mask_i in enumerate(sym_id_masks): for j, mask_j in enumerate(sym_id_masks): - distance_matrix[i, j] = np.mean( - struc.distance(test_unit_cell[mask_i], ref_unit_cell[mask_j]) + distance_matrix[i, j] = struc.distance( + struc.centroid(test_unit_cell[mask_i]), + struc.centroid(ref_unit_cell[mask_j]), ) - # Expect one match for each asymmetric unit - assert np.all(np.any(distance_matrix < 1e-3, axis=0)) + assert np.all(np.any(distance_matrix < 5e-1, axis=0)) @pytest.mark.parametrize( diff --git a/tests/structure/test_atoms.py b/tests/structure/test_atoms.py index a71f60371..7700d84e7 100644 --- a/tests/structure/test_atoms.py +++ b/tests/structure/test_atoms.py @@ -183,8 +183,6 @@ def test_box(array, stack, array_box, stack_box): # Test attribute access with pytest.raises(ValueError): array.box = stack_box - with pytest.raises(ValueError): - stack.box = array_box with pytest.raises(ValueError): array.box = np.array([42]) with pytest.raises(ValueError):