diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml index a9010db6..f5c3d129 100644 --- a/.github/workflows/docs.yml +++ b/.github/workflows/docs.yml @@ -1,4 +1,4 @@ -name: Documentation +name: docs-build-deploy on: workflow_dispatch: diff --git a/.github/workflows/tests.yml b/.github/workflows/tests.yml new file mode 100644 index 00000000..33c89078 --- /dev/null +++ b/.github/workflows/tests.yml @@ -0,0 +1,43 @@ +name: test-addon + +on: + push: + branches: + - main + pull_request: + branches: + - main + +jobs: + build: + runs-on: ${{ matrix.os }} + strategy: + max-parallel: 4 + fail-fast: false + matrix: + blender-version: ["3.5.0"] + os: [ubuntu-latest, windows-latest] + # os: [ubuntu-latest] + steps: + - uses: actions/checkout@v2 + - uses: actions/setup-python@v2 + with: + python-version: '3.10' + cache: 'pip' + - run: pip install bpy==${{ matrix.blender-version }} + - run: pip install -r requirements.txt + + - name: Install MolecularNodes + run: pip install . + + - name: Run Tests + run: pytest --verbose --cov=MolecularNodes --cov-report=xml:coverage.xml + + - name: Expose coverage as a CI download # Related to test_addon_blender_advanced.py + uses: actions/upload-artifact@v1 + with: + name: coverage.xml + path: coverage.xml + # setup ssh to check on file system state + - name: Upload coverage reports to Codecov + uses: codecov/codecov-action@v3 diff --git a/.gitignore b/.gitignore index eb0d139f..9c87e207 100644 --- a/.gitignore +++ b/.gitignore @@ -7,3 +7,5 @@ logs/side-packages-install.log *.pyc .Rproj.user /.quarto/ +*egg*/* +build/* diff --git a/MANIFEST.in b/MANIFEST.in new file mode 100644 index 00000000..593009d3 --- /dev/null +++ b/MANIFEST.in @@ -0,0 +1 @@ +include MolecularNodes/assets/* \ No newline at end of file diff --git a/Makefile b/Makefile index 2cf169be..db0035da 100644 --- a/Makefile +++ b/Makefile @@ -1,3 +1,7 @@ docs-build: cd docs && quartodoc build quarto render docs + +test: + pip3 install . + pytest -vv diff --git a/MolecularNodes/density.py b/MolecularNodes/density.py index 7ba0a75e..a75b0de8 100644 --- a/MolecularNodes/density.py +++ b/MolecularNodes/density.py @@ -1,9 +1,9 @@ import bpy -import pyopenvdb as vdb +# import pyopenvdb as vdb import numpy as np import os -def map_to_grid(file: str, invert: bool = False) -> vdb.FloatGrid: +def map_to_grid(file: str, invert: bool = False): """Reads an MRC file and converts it into a pyopenvdb FloatGrid object. This function reads a file in MRC format, and converts it into a pyopenvdb FloatGrid object, @@ -18,6 +18,8 @@ def map_to_grid(file: str, invert: bool = False) -> vdb.FloatGrid: pyopenvdb.FloatGrid: A pyopenvdb FloatGrid object containing the density data. """ import mrcfile + import pyopenvdb as vdb + volume = mrcfile.read(file) dataType = volume.dtype @@ -68,6 +70,8 @@ def map_to_vdb(file: str, invert: bool = False, world_scale=0.01, overwrite=Fals str: The path to the converted .vdb file. """ import mrcfile + import pyopenvdb as vdb + file_path = path_to_vdb(file) # If the map has already been converted to a .vdb and overwrite is False, return that instead diff --git a/MolecularNodes/load.py b/MolecularNodes/load.py index 382eb47c..d9dd368c 100644 --- a/MolecularNodes/load.py +++ b/MolecularNodes/load.py @@ -353,7 +353,7 @@ def create_molecule(mol_array, # remove the solvent from the structure if requested if del_solvent: try: - mol_array = mol_array[np.invert(struc.filter_solvent(mol_array))] + mol_array = mol_array[0][np.invert(struc.filter_solvent(mol_array))] except TypeError: pass diff --git a/docs/.gitignore b/docs/.gitignore index 2efb7a86..7d32a63d 100644 --- a/docs/.gitignore +++ b/docs/.gitignore @@ -1 +1,4 @@ -/.quarto/ \ No newline at end of file +/.quarto/ +reference/* +_build/* +objects.json \ No newline at end of file diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 00000000..b14c62f2 --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,25 @@ +[build-system] +requires = ["setuptools>=45", "wheel", "setuptools_scm>=6.2"] +build-backend = "setuptools.build_meta" + +[tool.pytest.ini_options] +markers = [ +] +testpaths = [ + "tests" +] + +[project] +name = "MolecularNodes" +version = "2.6.2" + +[tool.setuptools.packages.find] +where = ["."] + +[tool.setuptools] +# ... +# By default, include-package-data is true in pyproject.toml, so you do +# NOT have to specify this line. +include-package-data = true + +[tool.setuptools_scm] diff --git a/requirements.txt b/requirements.txt new file mode 100644 index 00000000..9d4a0c60 --- /dev/null +++ b/requirements.txt @@ -0,0 +1,8 @@ +pytest +pytest-snapshot +pytest-cov +biotite==0.37.0 # General parsing of structural files. +MDAnalysis==2.2.0 # Reading of molecular dynamics trajectories. +mrcfile==1.4.3 # Importing EM density files. +starfile==0.4.11 # Importing star files. +eulerangles==1.0.1 # Handling euler angle in starfiles. diff --git a/tests/data/1l58.cif b/tests/data/1l58.cif new file mode 100644 index 00000000..deea81b4 --- /dev/null +++ b/tests/data/1l58.cif @@ -0,0 +1,2963 @@ +data_1L58 +# +_entry.id 1L58 +# +_audit_conform.dict_name mmcif_pdbx.dic +_audit_conform.dict_version 5.287 +_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic +# +loop_ +_database_2.database_id +_database_2.database_code +PDB 1L58 +WWPDB D_1000174585 +# +_pdbx_database_status.status_code REL +_pdbx_database_status.entry_id 1L58 +_pdbx_database_status.recvd_initial_deposition_date 1991-05-06 +_pdbx_database_status.deposit_site ? +_pdbx_database_status.process_site BNL +_pdbx_database_status.SG_entry ? +_pdbx_database_status.status_code_sf REL +_pdbx_database_status.status_code_mr ? +_pdbx_database_status.pdb_format_compatible Y +_pdbx_database_status.status_code_cs ? +_pdbx_database_status.methods_development_category ? +# +loop_ +_audit_author.name +_audit_author.pdbx_ordinal +'Nicholson, H.' 1 +'Matthews, B.W.' 2 +# +loop_ +_citation.id +_citation.title +_citation.journal_abbrev +_citation.journal_volume +_citation.page_first +_citation.page_last +_citation.year +_citation.journal_id_ASTM +_citation.country +_citation.journal_id_ISSN +_citation.journal_id_CSD +_citation.book_publisher +_citation.pdbx_database_id_PubMed +_citation.pdbx_database_id_DOI +1 +;Analysis of the Interaction between Charged Side Chains and the Alpha-Helix Dipole Using Designed Thermostable Mutants of Phage T4 Lysozyme +; +Biochemistry 30 9816 ? 1991 BICHAW US 0006-2960 0033 ? ? ? +2 'The Structural and Thermodynamic Consequences of Burying a Charged Residue within the Hydrophobic Core of T4 Lysozyme' +'To be Published' ? ? ? ? ? ? ? 0353 ? ? ? +3 +;Multiple Stabilizing Alanine Replacements within Alpha-Helix 126-134 of T4 Lysozyme Have Independent, Additive Effects on Both Structure and Stability +; +'To be Published' ? ? ? ? ? ? ? 0353 ? ? ? +4 +;Tolerance of T4 Lysozyme to Proline Substitutions within the Long Interdomain Alpha-Helix Illustrates the Adaptability of Proteins to Potentially Destabilizing Lesions +; +'To be Published' ? ? ? ? ? ? ? 0353 ? ? ? +5 +;Tolerance of T4 Lysozyme to Multiple Xaa (Right Arrow) Ala Substitutions: A Polyalanine Alpha-Helix Containing Ten Consecutive Alanines +; +'To be Published' ? ? ? ? ? ? ? 0353 ? ? ? +6 +;Cumulative Site-Directed Charge-Change Replacements in Bacteriophage T4 Lysozyme Suggest that Long-Range Electrostatic Interactions Contribute Little to Protein Stability +; +J.Mol.Biol. 221 873 ? 1991 JMOBAK UK 0022-2836 0070 ? ? ? +7 'Structural and Thermodynamic Analysis of the Packing of Two Alpha-Helices in Bacteriophage T4 Lysozyme' J.Mol.Biol. 221 +647 ? 1991 JMOBAK UK 0022-2836 0070 ? ? ? +8 'Contributions of Engineered Surface Salt Bridges to the Stability of T4 Lysozyme Determined by Directed Mutagenesis' +Biochemistry 30 7142 ? 1991 BICHAW US 0006-2960 0033 ? ? ? +9 'Toward a Simplification of the Protein Folding Problem: A Stabilizing Polyalanine Alpha-Helix Engineered in T4 Lysozyme' +Biochemistry 30 2012 ? 1991 BICHAW US 0006-2960 0033 ? ? ? +10 +;Structure of a Thermostable Disulfide-Bridge Mutant of Phage T4 Lysozyme Shows that an Engineered Crosslink in a Flexible Region Does not Increase the Rigidity of the Folded Protein +; +Biochemistry 29 2592 ? 1990 BICHAW US 0006-2960 0033 ? ? ? +11 'Structural Studies of Mutants of T4 Lysozyme that Alter Hydrophobic Stabilization' J.Biol.Chem. 264 16059 +? 1989 JBCHA3 US 0021-9258 0071 ? ? ? +12 'High-Resolution Structure of the Temperature-Sensitive Mutant of Phage Lysozyme, Arg 96 (Right Arrow) His' Biochemistry +28 3793 ? 1989 BICHAW US 0006-2960 0033 ? ? ? +13 'Contributions of Left-Handed Helical Residues to the Structure and Stability of Bacteriophage T4 Lysozyme' J.Mol.Biol. +210 181 ? 1989 JMOBAK UK 0022-2836 0070 ? ? ? +14 'Hydrophobic Stabilization in T4 Lysozyme Determined Directly by Multiple Substitutions of Ile 3' Nature 334 406 ? 1988 +NATUAS UK 0028-0836 0006 ? ? ? +15 'Enhanced Protein Thermostability from Designed Mutations that Interact with Alpha-Helix Dipoles' Nature 336 651 ? 1988 +NATUAS UK 0028-0836 0006 ? ? ? +16 'Replacements of Pro86 in Phage T4 Lysozyme Extend an Alpha-Helix But Do not Alter Protein Stability' Science 239 631 ? +1988 SCIEAS US 0036-8075 0038 ? ? ? +17 'Enhanced Protein Thermostability from Site-Directed Mutations that Decrease the Entropy of Unfolding' +Proc.Natl.Acad.Sci.USA 84 6663 ? 1987 PNASA6 US 0027-8424 0040 ? ? ? +18 +'Structural Analysis of the Temperature-Sensitive Mutant of Bacteriophage T4 Lysozyme, Glycine 156 (Right Arrow) Aspartic Acid' +J.Biol.Chem. 262 16858 ? 1987 JBCHA3 US 0021-9258 0071 ? ? ? +19 'Contributions of Hydrogen Bonds of Thr 157 to the Thermodynamic Stability of Phage T4 Lysozyme' Nature 330 41 ? 1987 +NATUAS UK 0028-0836 0006 ? ? ? +20 +;Structural Studies of Mutants of the Lysozyme of Bacteriophage T4. The Temperature-Sensitive Mutant Protein Thr157 (Right Arrow) Ile +; +J.Mol.Biol. 197 315 ? 1987 JMOBAK UK 0022-2836 0070 ? ? ? +21 'Structure of Bacteriophage T4 Lysozyme Refined at 1.7 Angstroms Resolution' J.Mol.Biol. 193 189 ? 1987 +JMOBAK UK 0022-2836 0070 ? ? ? +22 +;Temperature-Sensitive Mutations of Bacteriophage T4 Lysozyme Occur at Sites with Low Mobility and Low Solvent Accessibility in the Folded Protein +; +Biochemistry 26 3754 ? 1987 BICHAW US 0006-2960 0033 ? ? ? +23 'Common Precursor of Lysozymes of Hen Egg-White and Bacteriophage T4' Nature 290 334 ? 1981 NATUAS +UK 0028-0836 0006 ? ? ? +24 +;Crystallographic Determination of the Mode of Binding of Oligosaccharides to T4 Bacteriophage Lysozyme. Implications for the Mechanism of Catalysis +; +J.Mol.Biol. 147 523 ? 1981 JMOBAK UK 0022-2836 0070 ? ? ? +25 'Relation between Hen Egg White Lysozyme and Bacteriophage T4 Lysozyme. Evolutionary Implications' J.Mol.Biol. 147 545 ? +1981 JMOBAK UK 0022-2836 0070 ? ? ? +26 'Structure of the Lysozyme from Bacteriophage T4, an Electron Density Map at 2.4 Angstroms Resolution' J.Mol.Biol. 118 81 +? 1978 JMOBAK UK 0022-2836 0070 ? ? ? +27 'Atomic Coordinates for T4 Phage Lysozyme' Biochem.Biophys.Res.Commun. 75 265 ? 1977 BBRCA9 US 0006-291X 0146 ? ? ? +28 'Comparison of the Predicted and Observed Secondary Structure of T4 Phage Lysozyme' Biochim.Biophys.Acta 405 442 +? 1975 BBACAQ NE 0006-3002 0113 ? ? ? +29 'The Three Dimensional Structure of the Lysozyme from Bacteriophage T4' Proc.Natl.Acad.Sci.USA 71 4178 ? 1974 +PNASA6 US 0027-8424 0040 ? ? ? +30 'Crystallographic Data for Lysozyme from Bacteriophage T4' J.Mol.Biol. 78 575 ? 1973 JMOBAK UK +0022-2836 0070 ? ? ? +primary ? 'To be Published' ? ? ? ? ? ? ? 0353 ? ? ? +# +loop_ +_citation_author.citation_id +_citation_author.name +_citation_author.ordinal +primary 'Nicholson, H.' 1 +primary 'Becktel, W.' 2 +primary 'Matthews, B.W.' 3 +1 'Nicholson, H.' 4 +1 'Anderson, D.E.' 5 +1 'Dao-Pin, S.' 6 +1 'Matthews, B.W.' 7 +2 'Daopin, S.' 8 +2 'Anderson, E.' 9 +2 'Baase, W.' 10 +2 'Dahlquist, F.W.' 11 +2 'Matthews, B.W.' 12 +3 'Zhang, X.-J.' 13 +3 'Baase, W.A.' 14 +3 'Matthews, B.W.' 15 +4 'Sauer, U.H.' 16 +4 'Dao-Pin, S.' 17 +4 'Matthews, B.W.' 18 +5 'Heinz, D.W.' 19 +5 'Baase, W.A.' 20 +5 'Matthews, B.W.' 21 +6 'Dao-Pin, S.' 22 +6 'Soderlind, E.' 23 +6 'Baase, W.A.' 24 +6 'Wozniak, J.A.' 25 +6 'Sauer, U.' 26 +6 'Matthews, B.W.' 27 +7 'Daopin, S.' 28 +7 'Alber, T.' 29 +7 'Baase, W.A.' 30 +7 'Wozniak, J.A.' 31 +7 'Matthews, B.W.' 32 +8 'Dao-Pin, S.' 33 +8 'Sauer, U.' 34 +8 'Nicholson, H.' 35 +8 'Matthews, B.W.' 36 +9 'Zhang, X.-J.' 37 +9 'Baase, W.A.' 38 +9 'Matthews, B.W.' 39 +10 'Pjura, P.E.' 40 +10 'Matsumura, M.' 41 +10 'Wozniak, J.A.' 42 +10 'Matthews, B.W.' 43 +11 'Matsumura, M.' 44 +11 'Wozniak, J.A.' 45 +11 'Dao-Pin, S.' 46 +11 'Matthews, B.W.' 47 +12 'Weaver, L.H.' 48 +12 'Gray, T.M.' 49 +12 'Gruetter, M.G.' 50 +12 'Anderson, D.E.' 51 +12 'Wozniak, J.A.' 52 +12 'Dahlquist, F.W.' 53 +12 'Matthews, B.W.' 54 +13 'Nicholson, H.' 55 +13 'Soderlind, E.' 56 +13 'Tronrud, D.E.' 57 +13 'Matthews, B.W.' 58 +14 'Matsumura, M.' 59 +14 'Becktel, W.J.' 60 +14 'Matthews, B.W.' 61 +15 'Nicholson, H.' 62 +15 'Becktel, W.J.' 63 +15 'Matthews, B.W.' 64 +16 'Alber, T.' 65 +16 'Bell, J.A.' 66 +16 'Dao-Pin, S.' 67 +16 'Nicholson, H.' 68 +16 'Cook, J.A.Wozniak S.' 69 +16 'Matthews, B.W.' 70 +17 'Matthews, B.W.' 71 +17 'Nicholson, H.' 72 +17 'Becktel, W.J.' 73 +18 'Gray, T.M.' 74 +18 'Matthews, B.W.' 75 +19 'Alber, T.' 76 +19 'Dao-Pin, S.' 77 +19 'Wilson, K.' 78 +19 'Wozniak, J.A.' 79 +19 'Cook, S.P.' 80 +19 'Matthews, B.W.' 81 +20 'Gruetter, M.G.' 82 +20 'Gray, T.M.' 83 +20 'Weaver, L.H.' 84 +20 'Alber, T.' 85 +20 'Wilson, K.' 86 +20 'Matthews, B.W.' 87 +21 'Weaver, L.H.' 88 +21 'Matthews, B.W.' 89 +22 'Alber, T.' 90 +22 'Dao-Pin, S.' 91 +22 'Nye, J.A.' 92 +22 'Muchmore, D.C.' 93 +22 'Matthews, B.W.' 94 +23 'Matthews, B.W.' 95 +23 'Gruetter, M.G.' 96 +23 'Anderson, W.F.' 97 +23 'Remington, S.J.' 98 +24 'Anderson, W.F.' 99 +24 'Gruetter, M.G.' 100 +24 'Remington, S.J.' 101 +24 'Weaver, L.H.' 102 +24 'Matthews, B.W.' 103 +25 'Matthews, B.W.' 104 +25 'Remington, S.J.' 105 +25 'Gruetter, M.G.' 106 +25 'Anderson, W.F.' 107 +26 'Remington, S.J.' 108 +26 'Anderson, W.F.' 109 +26 'Owen, J.' 110 +26 'Teneyck, L.F.' 111 +26 'Grainger, C.T.' 112 +26 'Matthews, B.W.' 113 +27 'Remington, S.J.' 114 +27 'Teneyck, L.F.' 115 +27 'Matthews, B.W.' 116 +28 'Matthews, B.W.' 117 +29 'Matthews, B.W.' 118 +29 'Remington, S.J.' 119 +30 'Matthews, B.W.' 120 +30 'Dahlquist, F.W.' 121 +30 'Maynard, A.Y.' 122 +# +_cell.entry_id 1L58 +_cell.length_a 61.100 +_cell.length_b 61.100 +_cell.length_c 97.100 +_cell.angle_alpha 90.00 +_cell.angle_beta 90.00 +_cell.angle_gamma 120.00 +_cell.Z_PDB 6 +_cell.pdbx_unique_axis ? +_cell.length_a_esd ? +_cell.length_b_esd ? +_cell.length_c_esd ? +_cell.angle_alpha_esd ? +_cell.angle_beta_esd ? +_cell.angle_gamma_esd ? +# +_symmetry.entry_id 1L58 +_symmetry.space_group_name_H-M 'P 32 2 1' +_symmetry.pdbx_full_space_group_name_H-M ? +_symmetry.cell_setting ? +_symmetry.Int_Tables_number 154 +_symmetry.space_group_name_Hall ? +# +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 'T4 LYSOZYME' 18636.430 1 3.2.1.17 ? ? ? +2 non-polymer syn BETA-MERCAPTOETHANOL 78.133 1 ? ? ? ? +3 water nat water 18.015 151 ? ? ? ? +# +_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 +;MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILR +NAKLKPVYDSLDAVRRCALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTANRAKRVITTFRTGTWDA +YKNL +; +_entity_poly.pdbx_seq_one_letter_code_can +;MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILR +NAKLKPVYDSLDAVRRCALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTANRAKRVITTFRTGTWDA +YKNL +; +_entity_poly.pdbx_strand_id A +_entity_poly.pdbx_target_identifier ? +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.num +_entity_poly_seq.mon_id +_entity_poly_seq.hetero +1 1 MET n +1 2 ASN n +1 3 ILE n +1 4 PHE n +1 5 GLU n +1 6 MET n +1 7 LEU n +1 8 ARG n +1 9 ILE n +1 10 ASP n +1 11 GLU n +1 12 GLY n +1 13 LEU n +1 14 ARG n +1 15 LEU n +1 16 LYS n +1 17 ILE n +1 18 TYR n +1 19 LYS n +1 20 ASP n +1 21 THR n +1 22 GLU n +1 23 GLY n +1 24 TYR n +1 25 TYR n +1 26 THR n +1 27 ILE n +1 28 GLY n +1 29 ILE n +1 30 GLY n +1 31 HIS n +1 32 LEU n +1 33 LEU n +1 34 THR n +1 35 LYS n +1 36 SER n +1 37 PRO n +1 38 SER n +1 39 LEU n +1 40 ASN n +1 41 ALA n +1 42 ALA n +1 43 LYS n +1 44 SER n +1 45 GLU n +1 46 LEU n +1 47 ASP n +1 48 LYS n +1 49 ALA n +1 50 ILE n +1 51 GLY n +1 52 ARG n +1 53 ASN n +1 54 CYS n +1 55 ASN n +1 56 GLY n +1 57 VAL n +1 58 ILE n +1 59 THR n +1 60 LYS n +1 61 ASP n +1 62 GLU n +1 63 ALA n +1 64 GLU n +1 65 LYS n +1 66 LEU n +1 67 PHE n +1 68 ASN n +1 69 GLN n +1 70 ASP n +1 71 VAL n +1 72 ASP n +1 73 ALA n +1 74 ALA n +1 75 VAL n +1 76 ARG n +1 77 GLY n +1 78 ILE n +1 79 LEU n +1 80 ARG n +1 81 ASN n +1 82 ALA n +1 83 LYS n +1 84 LEU n +1 85 LYS n +1 86 PRO n +1 87 VAL n +1 88 TYR n +1 89 ASP n +1 90 SER n +1 91 LEU n +1 92 ASP n +1 93 ALA n +1 94 VAL n +1 95 ARG n +1 96 ARG n +1 97 CYS n +1 98 ALA n +1 99 LEU n +1 100 ILE n +1 101 ASN n +1 102 MET n +1 103 VAL n +1 104 PHE n +1 105 GLN n +1 106 MET n +1 107 GLY n +1 108 GLU n +1 109 THR n +1 110 GLY n +1 111 VAL n +1 112 ALA n +1 113 GLY n +1 114 PHE n +1 115 THR n +1 116 ASN n +1 117 SER n +1 118 LEU n +1 119 ARG n +1 120 MET n +1 121 LEU n +1 122 GLN n +1 123 GLN n +1 124 LYS n +1 125 ARG n +1 126 TRP n +1 127 ASP n +1 128 GLU n +1 129 ALA n +1 130 ALA n +1 131 VAL n +1 132 ASN n +1 133 LEU n +1 134 ALA n +1 135 LYS n +1 136 SER n +1 137 ARG n +1 138 TRP n +1 139 TYR n +1 140 ASN n +1 141 GLN n +1 142 THR n +1 143 ALA n +1 144 ASN n +1 145 ARG n +1 146 ALA n +1 147 LYS n +1 148 ARG n +1 149 VAL n +1 150 ILE n +1 151 THR n +1 152 THR n +1 153 PHE n +1 154 ARG n +1 155 THR n +1 156 GLY n +1 157 THR n +1 158 TRP n +1 159 ASP n +1 160 ALA n +1 161 TYR n +1 162 LYS n +1 163 ASN n +1 164 LEU 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 'T4-like viruses' +_entity_src_gen.pdbx_gene_src_gene ? +_entity_src_gen.gene_src_species 'Enterobacteria phage T4 sensu lato' +_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 'Enterobacteria phage T4' +_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 10665 +_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 EGG +_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 ? +_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id ? +_entity_src_gen.host_org_genus ? +_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 ? +_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 M13 +_entity_src_gen.plasmid_details ? +_entity_src_gen.pdbx_description ? +# +_struct_ref.id 1 +_struct_ref.db_name UNP +_struct_ref.db_code LYS_BPT4 +_struct_ref.entity_id 1 +_struct_ref.pdbx_db_accession P00720 +_struct_ref.pdbx_align_begin 1 +_struct_ref.pdbx_seq_one_letter_code +;MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILR +NAKLKPVYDSLDAVRRCALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDA +YKNL +; +_struct_ref.pdbx_db_isoform ? +# +_struct_ref_seq.align_id 1 +_struct_ref_seq.ref_id 1 +_struct_ref_seq.pdbx_PDB_id_code 1L58 +_struct_ref_seq.pdbx_strand_id A +_struct_ref_seq.seq_align_beg 1 +_struct_ref_seq.pdbx_seq_align_beg_ins_code ? +_struct_ref_seq.seq_align_end 164 +_struct_ref_seq.pdbx_seq_align_end_ins_code ? +_struct_ref_seq.pdbx_db_accession P00720 +_struct_ref_seq.db_align_beg 1 +_struct_ref_seq.pdbx_db_align_beg_ins_code ? +_struct_ref_seq.db_align_end 164 +_struct_ref_seq.pdbx_db_align_end_ins_code ? +_struct_ref_seq.pdbx_auth_seq_align_beg 1 +_struct_ref_seq.pdbx_auth_seq_align_end 164 +# +_struct_ref_seq_dif.align_id 1 +_struct_ref_seq_dif.pdbx_pdb_id_code 1L58 +_struct_ref_seq_dif.mon_id ALA +_struct_ref_seq_dif.pdbx_pdb_strand_id A +_struct_ref_seq_dif.seq_num 143 +_struct_ref_seq_dif.pdbx_pdb_ins_code ? +_struct_ref_seq_dif.pdbx_seq_db_name UNP +_struct_ref_seq_dif.pdbx_seq_db_accession_code P00720 +_struct_ref_seq_dif.db_mon_id PRO +_struct_ref_seq_dif.pdbx_seq_db_seq_num 143 +_struct_ref_seq_dif.details CONFLICT +_struct_ref_seq_dif.pdbx_auth_seq_num 143 +_struct_ref_seq_dif.pdbx_ordinal 1 +# +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 +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 +BME non-polymer . BETA-MERCAPTOETHANOL ? 'C2 H6 O S' 78.133 +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 +SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093 +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 +# +_exptl.entry_id 1L58 +_exptl.method 'X-RAY DIFFRACTION' +_exptl.crystals_number ? +# +_exptl_crystal.id 1 +_exptl_crystal.density_meas ? +_exptl_crystal.density_Matthews 2.81 +_exptl_crystal.density_percent_sol 56.18 +_exptl_crystal.description ? +_exptl_crystal.F_000 ? +_exptl_crystal.preparation ? +# +_diffrn.id 1 +_diffrn.ambient_temp ? +_diffrn.ambient_temp_details ? +_diffrn.crystal_id 1 +# +_diffrn_radiation.diffrn_id 1 +_diffrn_radiation.wavelength_id 1 +_diffrn_radiation.pdbx_monochromatic_or_laue_m_l ? +_diffrn_radiation.monochromator ? +_diffrn_radiation.pdbx_diffrn_protocol ? +_diffrn_radiation.pdbx_scattering_type x-ray +# +_diffrn_radiation_wavelength.id 1 +_diffrn_radiation_wavelength.wavelength . +_diffrn_radiation_wavelength.wt 1.0 +# +_refine.entry_id 1L58 +_refine.ls_number_reflns_obs ? +_refine.ls_number_reflns_all ? +_refine.pdbx_ls_sigma_I ? +_refine.pdbx_ls_sigma_F ? +_refine.pdbx_data_cutoff_high_absF ? +_refine.pdbx_data_cutoff_low_absF ? +_refine.pdbx_data_cutoff_high_rms_absF ? +_refine.ls_d_res_low 6.0 +_refine.ls_d_res_high 1.65 +_refine.ls_percent_reflns_obs ? +_refine.ls_R_factor_obs 0.1670000 +_refine.ls_R_factor_all ? +_refine.ls_R_factor_R_work ? +_refine.ls_R_factor_R_free ? +_refine.ls_R_factor_R_free_error ? +_refine.ls_R_factor_R_free_error_details ? +_refine.ls_percent_reflns_R_free ? +_refine.ls_number_reflns_R_free ? +_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 ? +_refine.details +;RESIDUES 162 - 164 IN WILD-TYPE AND ALL MUTANT LYSOZYMES +ARE EXTREMELY MOBILE. THUS THE COORDINATES FOR THESE +RESIDUES ARE VERY UNRELIABLE. +; +_refine.pdbx_starting_model ? +_refine.pdbx_method_to_determine_struct ? +_refine.pdbx_isotropic_thermal_model ? +_refine.pdbx_stereochemistry_target_values ? +_refine.pdbx_stereochem_target_val_spec_case ? +_refine.pdbx_R_Free_selection_details ? +_refine.pdbx_overall_ESU_R ? +_refine.pdbx_overall_ESU_R_Free ? +_refine.overall_SU_ML ? +_refine.overall_SU_B ? +_refine.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine.ls_redundancy_reflns_obs ? +_refine.pdbx_overall_phase_error ? +_refine.B_iso_min ? +_refine.B_iso_max ? +_refine.correlation_coeff_Fo_to_Fc ? +_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.overall_SU_R_Cruickshank_DPI ? +_refine.overall_SU_R_free ? +_refine.ls_wR_factor_R_free ? +_refine.ls_wR_factor_R_work ? +_refine.overall_FOM_free_R_set ? +_refine.overall_FOM_work_R_set ? +_refine.pdbx_diffrn_id 1 +_refine.pdbx_TLS_residual_ADP_flag ? +_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 1307 +_refine_hist.pdbx_number_atoms_nucleic_acid 0 +_refine_hist.pdbx_number_atoms_ligand 4 +_refine_hist.number_atoms_solvent 151 +_refine_hist.number_atoms_total 1462 +_refine_hist.d_res_high 1.65 +_refine_hist.d_res_low 6.0 +# +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 +t_bond_d 0.018 ? ? ? 'X-RAY DIFFRACTION' ? +t_angle_deg 2.26 ? ? ? 'X-RAY DIFFRACTION' ? +t_dihedral_angle_d ? ? ? ? 'X-RAY DIFFRACTION' ? +t_incorr_chiral_ct ? ? ? ? 'X-RAY DIFFRACTION' ? +t_pseud_angle ? ? ? ? 'X-RAY DIFFRACTION' ? +t_trig_c_planes ? ? ? ? 'X-RAY DIFFRACTION' ? +t_gen_planes ? ? ? ? 'X-RAY DIFFRACTION' ? +t_it ? ? ? ? 'X-RAY DIFFRACTION' ? +t_nbd ? ? ? ? 'X-RAY DIFFRACTION' ? +# +_struct.entry_id 1L58 +_struct.title +;ANALYSIS OF THE INTERACTION BETWEEN CHARGED SIDE CHAINS AND THE ALPHA-HELIX DIPOLE USING DESIGNED THERMOSTABLE MUTANTS OF PHAGE T4 LYSOZYME +; +_struct.pdbx_descriptor 'LYSOZYME (E.C.3.2.1.17) (MUTANT WITH PRO 143 REPLACED BY ALA) (P143A)' +_struct.pdbx_model_details ? +_struct.pdbx_CASP_flag ? +_struct.pdbx_model_type_details ? +# +_struct_keywords.entry_id 1L58 +_struct_keywords.pdbx_keywords 'HYDROLASE (O-GLYCOSYL)' +_struct_keywords.text 'HYDROLASE (O-GLYCOSYL)' +# +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 2 ? +C N N 3 ? +# +_struct_biol.id 1 +_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 H1 ILE A 3 ? GLU A 11 ? ILE A 3 GLU A 11 1 ? 9 +HELX_P HELX_P2 H2 LEU A 39 ? ILE A 50 ? LEU A 39 ILE A 50 1 ? 12 +HELX_P HELX_P3 H3 LYS A 60 ? ARG A 80 ? LYS A 60 ARG A 80 1 ? 21 +HELX_P HELX_P4 H4 ALA A 82 ? SER A 90 ? ALA A 82 SER A 90 1 ? 9 +HELX_P HELX_P5 H5 ALA A 93 ? MET A 106 ? ALA A 93 MET A 106 1 ? 14 +HELX_P HELX_P6 H6 GLU A 108 ? GLY A 113 ? GLU A 108 GLY A 113 1 ? 6 +HELX_P HELX_P7 H7 THR A 115 ? GLN A 123 ? THR A 115 GLN A 123 1 ? 9 +HELX_P HELX_P8 H8 TRP A 126 ? ALA A 134 ? TRP A 126 ALA A 134 1 ? 9 +HELX_P HELX_P9 H9 ARG A 137 ? GLN A 141 ? ARG A 137 GLN A 141 1 ? 5 +HELX_P HELX_P10 H10 ALA A 143 ? THR A 155 ? ALA A 143 THR A 155 1 ? 13 +# +_struct_conf_type.id HELX_P +_struct_conf_type.criteria ? +_struct_conf_type.reference ? +# +_struct_conn.id covale1 +_struct_conn.conn_type_id covale +_struct_conn.pdbx_leaving_atom_flag ? +_struct_conn.pdbx_PDB_id ? +_struct_conn.ptnr1_label_asym_id A +_struct_conn.ptnr1_label_comp_id CYS +_struct_conn.ptnr1_label_seq_id 97 +_struct_conn.ptnr1_label_atom_id SG +_struct_conn.pdbx_ptnr1_label_alt_id ? +_struct_conn.pdbx_ptnr1_PDB_ins_code ? +_struct_conn.pdbx_ptnr1_standard_comp_id ? +_struct_conn.ptnr1_symmetry 1_555 +_struct_conn.ptnr2_label_asym_id B +_struct_conn.ptnr2_label_comp_id BME +_struct_conn.ptnr2_label_seq_id . +_struct_conn.ptnr2_label_atom_id S2 +_struct_conn.pdbx_ptnr2_label_alt_id ? +_struct_conn.pdbx_ptnr2_PDB_ins_code ? +_struct_conn.ptnr1_auth_asym_id A +_struct_conn.ptnr1_auth_comp_id CYS +_struct_conn.ptnr1_auth_seq_id 97 +_struct_conn.ptnr2_auth_asym_id A +_struct_conn.ptnr2_auth_comp_id BME +_struct_conn.ptnr2_auth_seq_id 165 +_struct_conn.ptnr2_symmetry 1_555 +_struct_conn.pdbx_ptnr3_label_atom_id ? +_struct_conn.pdbx_ptnr3_label_seq_id ? +_struct_conn.pdbx_ptnr3_label_comp_id ? +_struct_conn.pdbx_ptnr3_label_asym_id ? +_struct_conn.pdbx_ptnr3_label_alt_id ? +_struct_conn.pdbx_ptnr3_PDB_ins_code ? +_struct_conn.details ? +_struct_conn.pdbx_dist_value 2.372 +_struct_conn.pdbx_value_order ? +# +_struct_conn_type.id covale +_struct_conn_type.criteria ? +_struct_conn_type.reference ? +# +_struct_sheet.id S1 +_struct_sheet.type ? +_struct_sheet.number_strands 4 +_struct_sheet.details ? +# +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 +S1 1 2 ? anti-parallel +S1 2 3 ? anti-parallel +S1 3 4 ? 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 +S1 1 GLY A 56 ? ILE A 58 ? GLY A 56 ILE A 58 +S1 2 ARG A 14 ? ASP A 20 ? ARG A 14 ASP A 20 +S1 3 TYR A 24 ? ILE A 27 ? TYR A 24 ILE A 27 +S1 4 HIS A 31 ? LEU A 33 ? HIS A 31 LEU A 33 +# +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 +S1 1 2 N ILE A 58 ? N ILE A 58 O LEU A 15 ? O LEU A 15 +S1 2 3 N ASP A 20 ? N ASP A 20 O TYR A 24 ? O TYR A 24 +S1 3 4 O ILE A 27 ? O ILE A 27 N HIS A 31 ? N HIS A 31 +# +_struct_site.id AC1 +_struct_site.pdbx_evidence_code Software +_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 6 +_struct_site.details 'BINDING SITE FOR RESIDUE BME A 165' +# +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 6 ILE A 3 ? ILE A 3 . ? 1_555 ? +2 AC1 6 ASN A 68 ? ASN A 68 . ? 5_555 ? +3 AC1 6 ALA A 93 ? ALA A 93 . ? 1_555 ? +4 AC1 6 CYS A 97 ? CYS A 97 . ? 1_555 ? +5 AC1 6 ILE A 100 ? ILE A 100 . ? 1_555 ? +6 AC1 6 HOH C . ? HOH A 317 . ? 1_555 ? +# +_database_PDB_matrix.entry_id 1L58 +_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 +# +_atom_sites.entry_id 1L58 +_atom_sites.fract_transf_matrix[1][1] 0.016367 +_atom_sites.fract_transf_matrix[1][2] 0.009449 +_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] 0.018899 +_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] 0.010299 +_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_sites_footnote.id +_atom_sites_footnote.text +1 +;RESIDUES 162 - 164 IN WILD-TYPE AND ALL MUTANT LYSOZYMES ARE EXTREMELY MOBILE. THUS THE COORDINATES FOR THESE RESIDUES ARE VERY UNRELIABLE. +; +2 'SG SEO 97 IS BONDED TO SG CYS 97.' +# +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 . MET A 1 1 ? 44.321 -3.185 8.903 1.00 26.28 ? 1 MET A N 1 +ATOM 2 C CA . MET A 1 1 ? 43.864 -1.834 9.050 1.00 18.47 ? 1 MET A CA 1 +ATOM 3 C C . MET A 1 1 ? 42.455 -1.889 9.570 1.00 20.68 ? 1 MET A C 1 +ATOM 4 O O . MET A 1 1 ? 41.770 -2.836 9.261 1.00 21.58 ? 1 MET A O 1 +ATOM 5 C CB . MET A 1 1 ? 43.845 -1.178 7.678 1.00 14.43 ? 1 MET A CB 1 +ATOM 6 C CG . MET A 1 1 ? 43.302 0.212 7.776 1.00 44.34 ? 1 MET A CG 1 +ATOM 7 S SD . MET A 1 1 ? 44.582 1.441 7.535 1.00 39.24 ? 1 MET A SD 1 +ATOM 8 C CE . MET A 1 1 ? 46.093 0.564 7.897 1.00 46.61 ? 1 MET A CE 1 +ATOM 9 N N . ASN A 1 2 ? 42.044 -0.898 10.371 1.00 16.00 ? 2 ASN A N 1 +ATOM 10 C CA . ASN A 1 2 ? 40.704 -0.816 10.928 1.00 11.13 ? 2 ASN A CA 1 +ATOM 11 C C . ASN A 1 2 ? 40.324 0.640 10.959 1.00 15.47 ? 2 ASN A C 1 +ATOM 12 O O . ASN A 1 2 ? 41.150 1.481 10.650 1.00 12.64 ? 2 ASN A O 1 +ATOM 13 C CB . ASN A 1 2 ? 40.651 -1.474 12.331 1.00 9.50 ? 2 ASN A CB 1 +ATOM 14 C CG . ASN A 1 2 ? 41.645 -0.866 13.332 1.00 18.82 ? 2 ASN A CG 1 +ATOM 15 O OD1 . ASN A 1 2 ? 41.591 0.319 13.628 1.00 14.14 ? 2 ASN A OD1 1 +ATOM 16 N ND2 . ASN A 1 2 ? 42.569 -1.653 13.859 1.00 16.49 ? 2 ASN A ND2 1 +ATOM 17 N N . ILE A 1 3 ? 39.102 0.934 11.363 1.00 12.49 ? 3 ILE A N 1 +ATOM 18 C CA . ILE A 1 3 ? 38.598 2.283 11.419 1.00 13.37 ? 3 ILE A CA 1 +ATOM 19 C C . ILE A 1 3 ? 39.459 3.274 12.239 1.00 15.36 ? 3 ILE A C 1 +ATOM 20 O O . ILE A 1 3 ? 39.588 4.456 11.898 1.00 14.53 ? 3 ILE A O 1 +ATOM 21 C CB . ILE A 1 3 ? 37.096 2.342 11.772 1.00 14.11 ? 3 ILE A CB 1 +ATOM 22 C CG1 . ILE A 1 3 ? 36.499 3.773 11.577 1.00 12.10 ? 3 ILE A CG1 1 +ATOM 23 C CG2 . ILE A 1 3 ? 36.860 1.815 13.198 1.00 7.71 ? 3 ILE A CG2 1 +ATOM 24 C CD1 . ILE A 1 3 ? 36.584 4.377 10.155 1.00 9.75 ? 3 ILE A CD1 1 +ATOM 25 N N . PHE A 1 4 ? 39.977 2.847 13.377 1.00 9.28 ? 4 PHE A N 1 +ATOM 26 C CA . PHE A 1 4 ? 40.765 3.757 14.208 1.00 9.52 ? 4 PHE A CA 1 +ATOM 27 C C . PHE A 1 4 ? 42.088 4.171 13.539 1.00 17.93 ? 4 PHE A C 1 +ATOM 28 O O . PHE A 1 4 ? 42.503 5.322 13.600 1.00 13.65 ? 4 PHE A O 1 +ATOM 29 C CB . PHE A 1 4 ? 41.021 3.062 15.558 1.00 11.51 ? 4 PHE A CB 1 +ATOM 30 C CG . PHE A 1 4 ? 39.780 3.017 16.367 1.00 17.66 ? 4 PHE A CG 1 +ATOM 31 C CD1 . PHE A 1 4 ? 38.983 1.864 16.356 1.00 15.91 ? 4 PHE A CD1 1 +ATOM 32 C CD2 . PHE A 1 4 ? 39.396 4.128 17.135 1.00 16.51 ? 4 PHE A CD2 1 +ATOM 33 C CE1 . PHE A 1 4 ? 37.798 1.830 17.120 1.00 17.92 ? 4 PHE A CE1 1 +ATOM 34 C CE2 . PHE A 1 4 ? 38.224 4.094 17.911 1.00 16.05 ? 4 PHE A CE2 1 +ATOM 35 C CZ . PHE A 1 4 ? 37.424 2.936 17.900 1.00 16.68 ? 4 PHE A CZ 1 +ATOM 36 N N . GLU A 1 5 ? 42.802 3.183 12.963 1.00 11.20 ? 5 GLU A N 1 +ATOM 37 C CA . GLU A 1 5 ? 44.022 3.474 12.243 1.00 14.21 ? 5 GLU A CA 1 +ATOM 38 C C . GLU A 1 5 ? 43.711 4.318 11.020 1.00 19.52 ? 5 GLU A C 1 +ATOM 39 O O . GLU A 1 5 ? 44.478 5.178 10.656 1.00 17.88 ? 5 GLU A O 1 +ATOM 40 C CB . GLU A 1 5 ? 44.683 2.189 11.748 1.00 13.01 ? 5 GLU A CB 1 +ATOM 41 C CG . GLU A 1 5 ? 45.117 1.250 12.903 1.00 26.30 ? 5 GLU A CG 1 +ATOM 42 C CD . GLU A 1 5 ? 45.610 -0.087 12.395 1.00 40.17 ? 5 GLU A CD 1 +ATOM 43 O OE1 . GLU A 1 5 ? 45.630 -0.393 11.223 1.00 33.12 ? 5 GLU A OE1 1 +ATOM 44 O OE2 . GLU A 1 5 ? 46.004 -0.879 13.349 1.00 56.69 ? 5 GLU A OE2 1 +ATOM 45 N N . MET A 1 6 ? 42.585 4.066 10.374 1.00 9.00 ? 6 MET A N 1 +ATOM 46 C CA . MET A 1 6 ? 42.239 4.840 9.213 1.00 9.60 ? 6 MET A CA 1 +ATOM 47 C C . MET A 1 6 ? 42.028 6.302 9.584 1.00 14.96 ? 6 MET A C 1 +ATOM 48 O O . MET A 1 6 ? 42.525 7.264 8.967 1.00 14.63 ? 6 MET A O 1 +ATOM 49 C CB . MET A 1 6 ? 40.889 4.375 8.654 1.00 7.75 ? 6 MET A CB 1 +ATOM 50 C CG . MET A 1 6 ? 40.551 4.909 7.248 1.00 7.69 ? 6 MET A CG 1 +ATOM 51 S SD . MET A 1 6 ? 38.817 4.664 6.994 1.00 14.65 ? 6 MET A SD 1 +ATOM 52 C CE . MET A 1 6 ? 38.636 4.651 5.175 1.00 8.89 ? 6 MET A CE 1 +ATOM 53 N N . LEU A 1 7 ? 41.216 6.503 10.590 1.00 11.91 ? 7 LEU A N 1 +ATOM 54 C CA . LEU A 1 7 ? 40.926 7.902 10.978 1.00 12.82 ? 7 LEU A CA 1 +ATOM 55 C C . LEU A 1 7 ? 42.144 8.576 11.599 1.00 19.71 ? 7 LEU A C 1 +ATOM 56 O O . LEU A 1 7 ? 42.297 9.790 11.508 1.00 18.59 ? 7 LEU A O 1 +ATOM 57 C CB . LEU A 1 7 ? 39.753 7.986 11.941 1.00 10.29 ? 7 LEU A CB 1 +ATOM 58 C CG . LEU A 1 7 ? 38.396 7.915 11.231 1.00 11.59 ? 7 LEU A CG 1 +ATOM 59 C CD1 . LEU A 1 7 ? 37.308 7.579 12.251 1.00 13.07 ? 7 LEU A CD1 1 +ATOM 60 C CD2 . LEU A 1 7 ? 38.111 9.271 10.566 1.00 12.03 ? 7 LEU A CD2 1 +ATOM 61 N N . ARG A 1 8 ? 43.006 7.786 12.256 1.00 14.43 ? 8 ARG A N 1 +ATOM 62 C CA . ARG A 1 8 ? 44.211 8.374 12.835 1.00 18.09 ? 8 ARG A CA 1 +ATOM 63 C C . ARG A 1 8 ? 45.137 8.889 11.722 1.00 17.44 ? 8 ARG A C 1 +ATOM 64 O O . ARG A 1 8 ? 45.793 9.924 11.890 1.00 18.73 ? 8 ARG A O 1 +ATOM 65 C CB . ARG A 1 8 ? 44.843 7.462 13.879 1.00 17.55 ? 8 ARG A CB 1 +ATOM 66 C CG . ARG A 1 8 ? 46.256 7.818 14.221 1.00 31.34 ? 8 ARG A CG 1 +ATOM 67 C CD . ARG A 1 8 ? 46.310 8.776 15.394 1.00 40.85 ? 8 ARG A CD 1 +ATOM 68 N NE . ARG A 1 8 ? 47.657 9.248 15.719 1.00 50.94 ? 8 ARG A NE 1 +ATOM 69 C CZ . ARG A 1 8 ? 48.535 9.862 14.908 1.00 63.80 ? 8 ARG A CZ 1 +ATOM 70 N NH1 . ARG A 1 8 ? 48.324 10.132 13.605 1.00 42.45 ? 8 ARG A NH1 1 +ATOM 71 N NH2 . ARG A 1 8 ? 49.699 10.218 15.447 1.00 76.46 ? 8 ARG A NH2 1 +ATOM 72 N N . ILE A 1 9 ? 45.113 8.235 10.543 1.00 15.60 ? 9 ILE A N 1 +ATOM 73 C CA . ILE A 1 9 ? 45.893 8.707 9.416 1.00 18.54 ? 9 ILE A CA 1 +ATOM 74 C C . ILE A 1 9 ? 45.279 10.002 8.843 1.00 23.98 ? 9 ILE A C 1 +ATOM 75 O O . ILE A 1 9 ? 45.942 11.015 8.653 1.00 19.02 ? 9 ILE A O 1 +ATOM 76 C CB . ILE A 1 9 ? 46.142 7.613 8.353 1.00 18.10 ? 9 ILE A CB 1 +ATOM 77 C CG1 . ILE A 1 9 ? 47.176 6.547 8.757 1.00 14.22 ? 9 ILE A CG1 1 +ATOM 78 C CG2 . ILE A 1 9 ? 46.381 8.148 6.938 1.00 16.50 ? 9 ILE A CG2 1 +ATOM 79 C CD1 . ILE A 1 9 ? 46.910 5.227 8.075 1.00 17.20 ? 9 ILE A CD1 1 +ATOM 80 N N . ASP A 1 10 ? 43.968 10.035 8.678 1.00 12.91 ? 10 ASP A N 1 +ATOM 81 C CA . ASP A 1 10 ? 43.292 11.207 8.115 1.00 15.34 ? 10 ASP A CA 1 +ATOM 82 C C . ASP A 1 10 ? 43.237 12.444 8.999 1.00 14.21 ? 10 ASP A C 1 +ATOM 83 O O . ASP A 1 10 ? 43.186 13.584 8.530 1.00 19.69 ? 10 ASP A O 1 +ATOM 84 C CB . ASP A 1 10 ? 41.850 10.803 7.680 1.00 14.41 ? 10 ASP A CB 1 +ATOM 85 C CG . ASP A 1 10 ? 41.884 9.940 6.435 1.00 17.79 ? 10 ASP A CG 1 +ATOM 86 O OD1 . ASP A 1 10 ? 42.803 9.965 5.652 1.00 13.19 ? 10 ASP A OD1 1 +ATOM 87 O OD2 . ASP A 1 10 ? 40.850 9.155 6.266 1.00 14.28 ? 10 ASP A OD2 1 +ATOM 88 N N . GLU A 1 11 ? 43.152 12.230 10.301 1.00 12.02 ? 11 GLU A N 1 +ATOM 89 C CA . GLU A 1 11 ? 42.987 13.370 11.173 1.00 18.23 ? 11 GLU A CA 1 +ATOM 90 C C . GLU A 1 11 ? 44.233 13.864 11.859 1.00 20.66 ? 11 GLU A C 1 +ATOM 91 O O . GLU A 1 11 ? 44.295 15.020 12.268 1.00 21.43 ? 11 GLU A O 1 +ATOM 92 C CB . GLU A 1 11 ? 41.946 13.021 12.255 1.00 16.00 ? 11 GLU A CB 1 +ATOM 93 C CG . GLU A 1 11 ? 40.590 12.720 11.621 1.00 11.38 ? 11 GLU A CG 1 +ATOM 94 C CD . GLU A 1 11 ? 39.813 13.899 11.143 1.00 23.46 ? 11 GLU A CD 1 +ATOM 95 O OE1 . GLU A 1 11 ? 38.766 13.779 10.605 1.00 16.71 ? 11 GLU A OE1 1 +ATOM 96 O OE2 . GLU A 1 11 ? 40.320 15.054 11.421 1.00 20.11 ? 11 GLU A OE2 1 +ATOM 97 N N . GLY A 1 12 ? 45.164 12.960 12.090 1.00 16.85 ? 12 GLY A N 1 +ATOM 98 C CA . GLY A 1 12 ? 46.371 13.275 12.827 1.00 20.14 ? 12 GLY A CA 1 +ATOM 99 C C . GLY A 1 12 ? 46.100 13.284 14.337 1.00 23.09 ? 12 GLY A C 1 +ATOM 100 O O . GLY A 1 12 ? 45.010 12.982 14.758 1.00 21.78 ? 12 GLY A O 1 +ATOM 101 N N . LEU A 1 13 ? 47.097 13.625 15.160 1.00 20.52 ? 13 LEU A N 1 +ATOM 102 C CA . LEU A 1 13 ? 46.947 13.748 16.611 1.00 17.60 ? 13 LEU A CA 1 +ATOM 103 C C . LEU A 1 13 ? 47.560 15.031 17.096 1.00 24.55 ? 13 LEU A C 1 +ATOM 104 O O . LEU A 1 13 ? 48.732 15.201 16.937 1.00 21.47 ? 13 LEU A O 1 +ATOM 105 C CB . LEU A 1 13 ? 47.671 12.616 17.326 1.00 26.49 ? 13 LEU A CB 1 +ATOM 106 C CG . LEU A 1 13 ? 47.773 12.730 18.848 1.00 25.72 ? 13 LEU A CG 1 +ATOM 107 C CD1 . LEU A 1 13 ? 46.399 12.700 19.497 1.00 30.29 ? 13 LEU A CD1 1 +ATOM 108 C CD2 . LEU A 1 13 ? 48.486 11.476 19.331 1.00 42.01 ? 13 LEU A CD2 1 +ATOM 109 N N . ARG A 1 14 ? 46.807 15.919 17.696 1.00 17.94 ? 14 ARG A N 1 +ATOM 110 C CA . ARG A 1 14 ? 47.383 17.160 18.228 1.00 12.70 ? 14 ARG A CA 1 +ATOM 111 C C . ARG A 1 14 ? 46.927 17.255 19.664 1.00 25.09 ? 14 ARG A C 1 +ATOM 112 O O . ARG A 1 14 ? 45.760 16.996 19.943 1.00 23.01 ? 14 ARG A O 1 +ATOM 113 C CB . ARG A 1 14 ? 47.073 18.422 17.402 1.00 17.94 ? 14 ARG A CB 1 +ATOM 114 C CG . ARG A 1 14 ? 47.442 18.183 15.953 1.00 32.57 ? 14 ARG A CG 1 +ATOM 115 C CD . ARG A 1 14 ? 47.664 19.380 15.014 1.00 45.48 ? 14 ARG A CD 1 +ATOM 116 N NE . ARG A 1 14 ? 47.188 18.878 13.717 1.00 77.44 ? 14 ARG A NE 1 +ATOM 117 C CZ . ARG A 1 14 ? 46.750 19.497 12.620 1.00 86.36 ? 14 ARG A CZ 1 +ATOM 118 N NH1 . ARG A 1 14 ? 46.746 20.834 12.445 1.00 45.04 ? 14 ARG A NH1 1 +ATOM 119 N NH2 . ARG A 1 14 ? 46.324 18.693 11.643 1.00 68.19 ? 14 ARG A NH2 1 +ATOM 120 N N . LEU A 1 15 ? 47.852 17.581 20.567 1.00 19.99 ? 15 LEU A N 1 +ATOM 121 C CA . LEU A 1 15 ? 47.574 17.640 21.971 1.00 16.82 ? 15 LEU A CA 1 +ATOM 122 C C . LEU A 1 15 ? 47.256 19.038 22.471 1.00 30.08 ? 15 LEU A C 1 +ATOM 123 O O . LEU A 1 15 ? 46.930 19.243 23.661 1.00 29.38 ? 15 LEU A O 1 +ATOM 124 C CB . LEU A 1 15 ? 48.728 16.976 22.725 1.00 14.38 ? 15 LEU A CB 1 +ATOM 125 C CG . LEU A 1 15 ? 48.920 15.490 22.403 1.00 22.11 ? 15 LEU A CG 1 +ATOM 126 C CD1 . LEU A 1 15 ? 49.888 14.930 23.402 1.00 36.70 ? 15 LEU A CD1 1 +ATOM 127 C CD2 . LEU A 1 15 ? 47.652 14.706 22.604 1.00 23.08 ? 15 LEU A CD2 1 +ATOM 128 N N . LYS A 1 16 ? 47.316 20.012 21.557 1.00 15.39 ? 16 LYS A N 1 +ATOM 129 C CA . LYS A 1 16 ? 47.011 21.389 21.944 1.00 25.97 ? 16 LYS A CA 1 +ATOM 130 C C . LYS A 1 16 ? 45.881 21.892 21.039 1.00 23.10 ? 16 LYS A C 1 +ATOM 131 O O . LYS A 1 16 ? 45.800 21.380 19.930 1.00 29.77 ? 16 LYS A O 1 +ATOM 132 C CB . LYS A 1 16 ? 48.296 22.250 21.835 1.00 29.60 ? 16 LYS A CB 1 +ATOM 133 C CG . LYS A 1 16 ? 48.089 23.752 22.034 1.00 64.32 ? 16 LYS A CG 1 +ATOM 134 C CD . LYS A 1 16 ? 48.521 24.276 23.410 1.00 80.86 ? 16 LYS A CD 1 +ATOM 135 C CE . LYS A 1 16 ? 47.352 24.727 24.303 1.00 84.79 ? 16 LYS A CE 1 +ATOM 136 N NZ . LYS A 1 16 ? 46.986 26.159 24.193 1.00 91.57 ? 16 LYS A NZ 1 +ATOM 137 N N . ILE A 1 17 ? 44.987 22.827 21.497 1.00 16.89 ? 17 ILE A N 1 +ATOM 138 C CA . ILE A 1 17 ? 43.901 23.353 20.655 1.00 16.09 ? 17 ILE A CA 1 +ATOM 139 C C . ILE A 1 17 ? 44.461 23.832 19.365 1.00 41.13 ? 17 ILE A C 1 +ATOM 140 O O . ILE A 1 17 ? 45.479 24.510 19.350 1.00 27.45 ? 17 ILE A O 1 +ATOM 141 C CB . ILE A 1 17 ? 43.105 24.469 21.288 1.00 20.40 ? 17 ILE A CB 1 +ATOM 142 C CG1 . ILE A 1 17 ? 42.264 23.843 22.409 1.00 22.51 ? 17 ILE A CG1 1 +ATOM 143 C CG2 . ILE A 1 17 ? 42.179 25.163 20.273 1.00 20.37 ? 17 ILE A CG2 1 +ATOM 144 C CD1 . ILE A 1 17 ? 41.569 24.871 23.328 1.00 17.95 ? 17 ILE A CD1 1 +ATOM 145 N N . TYR A 1 18 ? 43.820 23.465 18.281 1.00 20.22 ? 18 TYR A N 1 +ATOM 146 C CA . TYR A 1 18 ? 44.280 23.889 16.959 1.00 15.82 ? 18 TYR A CA 1 +ATOM 147 C C . TYR A 1 18 ? 43.124 24.241 16.083 1.00 19.97 ? 18 TYR A C 1 +ATOM 148 O O . TYR A 1 18 ? 41.976 24.044 16.442 1.00 23.40 ? 18 TYR A O 1 +ATOM 149 C CB . TYR A 1 18 ? 45.253 22.896 16.280 1.00 18.56 ? 18 TYR A CB 1 +ATOM 150 C CG . TYR A 1 18 ? 44.573 21.646 15.777 1.00 24.92 ? 18 TYR A CG 1 +ATOM 151 C CD1 . TYR A 1 18 ? 44.201 21.528 14.427 1.00 24.91 ? 18 TYR A CD1 1 +ATOM 152 C CD2 . TYR A 1 18 ? 44.327 20.580 16.646 1.00 19.48 ? 18 TYR A CD2 1 +ATOM 153 C CE1 . TYR A 1 18 ? 43.572 20.378 13.948 1.00 23.52 ? 18 TYR A CE1 1 +ATOM 154 C CE2 . TYR A 1 18 ? 43.667 19.438 16.193 1.00 26.88 ? 18 TYR A CE2 1 +ATOM 155 C CZ . TYR A 1 18 ? 43.277 19.350 14.849 1.00 24.10 ? 18 TYR A CZ 1 +ATOM 156 O OH . TYR A 1 18 ? 42.672 18.219 14.404 1.00 30.80 ? 18 TYR A OH 1 +ATOM 157 N N . LYS A 1 19 ? 43.416 24.820 14.952 1.00 15.80 ? 19 LYS A N 1 +ATOM 158 C CA . LYS A 1 19 ? 42.370 25.146 14.039 1.00 15.52 ? 19 LYS A CA 1 +ATOM 159 C C . LYS A 1 19 ? 42.330 24.126 12.912 1.00 41.08 ? 19 LYS A C 1 +ATOM 160 O O . LYS A 1 19 ? 43.365 23.784 12.332 1.00 26.76 ? 19 LYS A O 1 +ATOM 161 C CB . LYS A 1 19 ? 42.562 26.505 13.455 1.00 23.83 ? 19 LYS A CB 1 +ATOM 162 C CG . LYS A 1 19 ? 42.159 27.589 14.392 1.00 21.53 ? 19 LYS A CG 1 +ATOM 163 C CD . LYS A 1 19 ? 42.066 28.855 13.597 1.00 29.85 ? 19 LYS A CD 1 +ATOM 164 C CE . LYS A 1 19 ? 42.263 30.052 14.467 1.00 34.21 ? 19 LYS A CE 1 +ATOM 165 N NZ . LYS A 1 19 ? 41.479 31.194 13.961 1.00 52.16 ? 19 LYS A NZ 1 +ATOM 166 N N . ASP A 1 20 ? 41.127 23.639 12.612 1.00 26.13 ? 20 ASP A N 1 +ATOM 167 C CA . ASP A 1 20 ? 40.959 22.646 11.561 1.00 19.14 ? 20 ASP A CA 1 +ATOM 168 C C . ASP A 1 20 ? 41.015 23.261 10.156 1.00 31.71 ? 20 ASP A C 1 +ATOM 169 O O . ASP A 1 20 ? 41.210 24.456 10.007 1.00 27.59 ? 20 ASP A O 1 +ATOM 170 C CB . ASP A 1 20 ? 39.734 21.775 11.802 1.00 11.99 ? 20 ASP A CB 1 +ATOM 171 C CG . ASP A 1 20 ? 38.383 22.326 11.400 1.00 30.22 ? 20 ASP A CG 1 +ATOM 172 O OD1 . ASP A 1 20 ? 37.357 21.688 11.443 1.00 25.29 ? 20 ASP A OD1 1 +ATOM 173 O OD2 . ASP A 1 20 ? 38.394 23.533 10.985 1.00 24.23 ? 20 ASP A OD2 1 +ATOM 174 N N . THR A 1 21 ? 40.799 22.475 9.122 1.00 22.37 ? 21 THR A N 1 +ATOM 175 C CA . THR A 1 21 ? 40.915 23.039 7.778 1.00 31.19 ? 21 THR A CA 1 +ATOM 176 C C . THR A 1 21 ? 40.003 24.206 7.548 1.00 46.55 ? 21 THR A C 1 +ATOM 177 O O . THR A 1 21 ? 40.346 25.098 6.754 1.00 31.41 ? 21 THR A O 1 +ATOM 178 C CB . THR A 1 21 ? 40.600 22.056 6.623 1.00 42.70 ? 21 THR A CB 1 +ATOM 179 O OG1 . THR A 1 21 ? 39.212 21.792 6.685 1.00 41.33 ? 21 THR A OG1 1 +ATOM 180 C CG2 . THR A 1 21 ? 41.422 20.757 6.682 1.00 40.13 ? 21 THR A CG2 1 +ATOM 181 N N . GLU A 1 22 ? 38.817 24.141 8.182 1.00 31.62 ? 22 GLU A N 1 +ATOM 182 C CA . GLU A 1 22 ? 37.768 25.160 8.047 1.00 21.14 ? 22 GLU A CA 1 +ATOM 183 C C . GLU A 1 22 ? 37.919 26.311 9.022 1.00 20.41 ? 22 GLU A C 1 +ATOM 184 O O . GLU A 1 22 ? 37.038 27.127 9.166 1.00 43.68 ? 22 GLU A O 1 +ATOM 185 C CB . GLU A 1 22 ? 36.418 24.531 8.351 1.00 22.62 ? 22 GLU A CB 1 +ATOM 186 C CG . GLU A 1 22 ? 36.049 23.343 7.456 1.00 47.30 ? 22 GLU A CG 1 +ATOM 187 C CD . GLU A 1 22 ? 35.562 23.754 6.086 1.00 58.56 ? 22 GLU A CD 1 +ATOM 188 O OE1 . GLU A 1 22 ? 35.246 22.951 5.223 1.00 73.65 ? 22 GLU A OE1 1 +ATOM 189 O OE2 . GLU A 1 22 ? 35.527 25.056 5.912 1.00 61.09 ? 22 GLU A OE2 1 +ATOM 190 N N . GLY A 1 23 ? 38.994 26.295 9.780 1.00 27.89 ? 23 GLY A N 1 +ATOM 191 C CA . GLY A 1 23 ? 39.195 27.318 10.748 1.00 19.23 ? 23 GLY A CA 1 +ATOM 192 C C . GLY A 1 23 ? 38.561 27.028 12.088 1.00 41.35 ? 23 GLY A C 1 +ATOM 193 O O . GLY A 1 23 ? 38.621 27.883 12.953 1.00 37.73 ? 23 GLY A O 1 +ATOM 194 N N . TYR A 1 24 ? 37.973 25.854 12.327 1.00 33.35 ? 24 TYR A N 1 +ATOM 195 C CA . TYR A 1 24 ? 37.400 25.642 13.662 1.00 22.60 ? 24 TYR A CA 1 +ATOM 196 C C . TYR A 1 24 ? 38.338 25.074 14.714 1.00 21.36 ? 24 TYR A C 1 +ATOM 197 O O . TYR A 1 24 ? 39.300 24.324 14.444 1.00 22.95 ? 24 TYR A O 1 +ATOM 198 C CB . TYR A 1 24 ? 36.190 24.758 13.629 1.00 23.41 ? 24 TYR A CB 1 +ATOM 199 C CG . TYR A 1 24 ? 35.186 25.229 12.673 1.00 30.69 ? 24 TYR A CG 1 +ATOM 200 C CD1 . TYR A 1 24 ? 34.636 24.335 11.762 1.00 32.49 ? 24 TYR A CD1 1 +ATOM 201 C CD2 . TYR A 1 24 ? 34.727 26.549 12.709 1.00 43.35 ? 24 TYR A CD2 1 +ATOM 202 C CE1 . TYR A 1 24 ? 33.645 24.748 10.873 1.00 39.34 ? 24 TYR A CE1 1 +ATOM 203 C CE2 . TYR A 1 24 ? 33.729 26.972 11.841 1.00 36.37 ? 24 TYR A CE2 1 +ATOM 204 C CZ . TYR A 1 24 ? 33.196 26.065 10.919 1.00 55.58 ? 24 TYR A CZ 1 +ATOM 205 O OH . TYR A 1 24 ? 32.230 26.465 10.052 1.00 64.45 ? 24 TYR A OH 1 +ATOM 206 N N . TYR A 1 25 ? 38.007 25.442 15.941 1.00 22.65 ? 25 TYR A N 1 +ATOM 207 C CA . TYR A 1 25 ? 38.753 25.006 17.092 1.00 21.95 ? 25 TYR A CA 1 +ATOM 208 C C . TYR A 1 25 ? 38.532 23.495 17.348 1.00 20.36 ? 25 TYR A C 1 +ATOM 209 O O . TYR A 1 25 ? 37.378 23.050 17.520 1.00 16.12 ? 25 TYR A O 1 +ATOM 210 C CB . TYR A 1 25 ? 38.376 25.890 18.294 1.00 24.98 ? 25 TYR A CB 1 +ATOM 211 C CG . TYR A 1 25 ? 39.039 27.253 18.224 1.00 36.56 ? 25 TYR A CG 1 +ATOM 212 C CD1 . TYR A 1 25 ? 38.267 28.425 18.309 1.00 38.89 ? 25 TYR A CD1 1 +ATOM 213 C CD2 . TYR A 1 25 ? 40.423 27.366 18.074 1.00 32.54 ? 25 TYR A CD2 1 +ATOM 214 C CE1 . TYR A 1 25 ? 38.859 29.683 18.249 1.00 33.01 ? 25 TYR A CE1 1 +ATOM 215 C CE2 . TYR A 1 25 ? 41.036 28.623 18.021 1.00 41.77 ? 25 TYR A CE2 1 +ATOM 216 C CZ . TYR A 1 25 ? 40.252 29.775 18.113 1.00 30.06 ? 25 TYR A CZ 1 +ATOM 217 O OH . TYR A 1 25 ? 40.836 31.006 18.073 1.00 44.06 ? 25 TYR A OH 1 +ATOM 218 N N . THR A 1 26 ? 39.663 22.756 17.323 1.00 18.35 ? 26 THR A N 1 +ATOM 219 C CA . THR A 1 26 ? 39.727 21.310 17.381 1.00 19.81 ? 26 THR A CA 1 +ATOM 220 C C . THR A 1 26 ? 40.858 20.873 18.303 1.00 21.48 ? 26 THR A C 1 +ATOM 221 O O . THR A 1 26 ? 41.759 21.638 18.572 1.00 15.91 ? 26 THR A O 1 +ATOM 222 C CB . THR A 1 26 ? 39.956 20.805 15.899 1.00 18.65 ? 26 THR A CB 1 +ATOM 223 O OG1 . THR A 1 26 ? 38.982 21.361 15.048 1.00 19.80 ? 26 THR A OG1 1 +ATOM 224 C CG2 . THR A 1 26 ? 39.968 19.284 15.676 1.00 16.88 ? 26 THR A CG2 1 +ATOM 225 N N . ILE A 1 27 ? 40.805 19.619 18.765 1.00 16.45 ? 27 ILE A N 1 +ATOM 226 C CA . ILE A 1 27 ? 41.850 19.010 19.594 1.00 20.73 ? 27 ILE A CA 1 +ATOM 227 C C . ILE A 1 27 ? 41.912 17.492 19.361 1.00 17.80 ? 27 ILE A C 1 +ATOM 228 O O . ILE A 1 27 ? 40.958 16.896 18.880 1.00 16.28 ? 27 ILE A O 1 +ATOM 229 C CB . ILE A 1 27 ? 41.702 19.364 21.087 1.00 28.53 ? 27 ILE A CB 1 +ATOM 230 C CG1 . ILE A 1 27 ? 43.043 19.201 21.835 1.00 19.82 ? 27 ILE A CG1 1 +ATOM 231 C CG2 . ILE A 1 27 ? 40.588 18.510 21.726 1.00 20.81 ? 27 ILE A CG2 1 +ATOM 232 C CD1 . ILE A 1 27 ? 43.197 20.226 22.917 1.00 23.10 ? 27 ILE A CD1 1 +ATOM 233 N N . GLY A 1 28 ? 43.027 16.877 19.732 1.00 15.58 ? 28 GLY A N 1 +ATOM 234 C CA . GLY A 1 28 ? 43.215 15.439 19.651 1.00 17.31 ? 28 GLY A CA 1 +ATOM 235 C C . GLY A 1 28 ? 43.204 14.889 18.253 1.00 21.39 ? 28 GLY A C 1 +ATOM 236 O O . GLY A 1 28 ? 43.902 15.412 17.351 1.00 15.87 ? 28 GLY A O 1 +ATOM 237 N N . ILE A 1 29 ? 42.394 13.827 18.096 1.00 14.87 ? 29 ILE A N 1 +ATOM 238 C CA . ILE A 1 29 ? 42.218 13.176 16.795 1.00 12.93 ? 29 ILE A CA 1 +ATOM 239 C C . ILE A 1 29 ? 40.929 13.686 16.099 1.00 13.02 ? 29 ILE A C 1 +ATOM 240 O O . ILE A 1 29 ? 39.923 13.007 16.078 1.00 16.28 ? 29 ILE A O 1 +ATOM 241 C CB . ILE A 1 29 ? 42.245 11.645 16.930 1.00 12.74 ? 29 ILE A CB 1 +ATOM 242 C CG1 . ILE A 1 29 ? 43.577 11.295 17.608 1.00 19.26 ? 29 ILE A CG1 1 +ATOM 243 C CG2 . ILE A 1 29 ? 42.103 10.977 15.542 1.00 16.32 ? 29 ILE A CG2 1 +ATOM 244 C CD1 . ILE A 1 29 ? 43.518 10.137 18.606 1.00 20.58 ? 29 ILE A CD1 1 +ATOM 245 N N . GLY A 1 30 ? 40.969 14.910 15.547 1.00 13.09 ? 30 GLY A N 1 +ATOM 246 C CA . GLY A 1 30 ? 39.840 15.503 14.864 1.00 13.71 ? 30 GLY A CA 1 +ATOM 247 C C . GLY A 1 30 ? 38.623 15.808 15.747 1.00 14.12 ? 30 GLY A C 1 +ATOM 248 O O . GLY A 1 30 ? 37.509 15.845 15.248 1.00 24.00 ? 30 GLY A O 1 +ATOM 249 N N . HIS A 1 31 ? 38.781 16.024 17.074 1.00 13.53 ? 31 HIS A N 1 +ATOM 250 C CA . HIS A 1 31 ? 37.596 16.259 17.888 1.00 9.76 ? 31 HIS A CA 1 +ATOM 251 C C . HIS A 1 31 ? 37.239 17.746 17.810 1.00 14.16 ? 31 HIS A C 1 +ATOM 252 O O . HIS A 1 31 ? 37.964 18.579 18.392 1.00 17.48 ? 31 HIS A O 1 +ATOM 253 C CB . HIS A 1 31 ? 37.808 15.863 19.379 1.00 6.33 ? 31 HIS A CB 1 +ATOM 254 C CG . HIS A 1 31 ? 36.584 16.150 20.240 1.00 15.44 ? 31 HIS A CG 1 +ATOM 255 N ND1 . HIS A 1 31 ? 35.487 15.288 20.314 1.00 13.35 ? 31 HIS A ND1 1 +ATOM 256 C CD2 . HIS A 1 31 ? 36.272 17.201 21.065 1.00 22.53 ? 31 HIS A CD2 1 +ATOM 257 C CE1 . HIS A 1 31 ? 34.553 15.835 21.116 1.00 10.56 ? 31 HIS A CE1 1 +ATOM 258 N NE2 . HIS A 1 31 ? 35.007 16.977 21.592 1.00 17.31 ? 31 HIS A NE2 1 +ATOM 259 N N . LEU A 1 32 ? 36.206 18.100 17.060 1.00 17.02 ? 32 LEU A N 1 +ATOM 260 C CA . LEU A 1 32 ? 35.765 19.510 16.958 1.00 22.79 ? 32 LEU A CA 1 +ATOM 261 C C . LEU A 1 32 ? 35.308 20.047 18.319 1.00 20.52 ? 32 LEU A C 1 +ATOM 262 O O . LEU A 1 32 ? 34.554 19.439 19.066 1.00 16.21 ? 32 LEU A O 1 +ATOM 263 C CB . LEU A 1 32 ? 34.557 19.648 16.009 1.00 25.11 ? 32 LEU A CB 1 +ATOM 264 C CG . LEU A 1 32 ? 33.962 21.058 16.044 1.00 28.93 ? 32 LEU A CG 1 +ATOM 265 C CD1 . LEU A 1 32 ? 34.971 22.043 15.470 1.00 27.54 ? 32 LEU A CD1 1 +ATOM 266 C CD2 . LEU A 1 32 ? 32.737 21.098 15.160 1.00 40.13 ? 32 LEU A CD2 1 +ATOM 267 N N . LEU A 1 33 ? 35.741 21.197 18.669 1.00 12.47 ? 33 LEU A N 1 +ATOM 268 C CA . LEU A 1 33 ? 35.304 21.727 19.946 1.00 30.33 ? 33 LEU A CA 1 +ATOM 269 C C . LEU A 1 33 ? 34.151 22.709 19.788 1.00 35.10 ? 33 LEU A C 1 +ATOM 270 O O . LEU A 1 33 ? 33.153 22.645 20.493 1.00 20.83 ? 33 LEU A O 1 +ATOM 271 C CB . LEU A 1 33 ? 36.442 22.416 20.740 1.00 15.52 ? 33 LEU A CB 1 +ATOM 272 C CG . LEU A 1 33 ? 37.467 21.395 21.184 1.00 22.57 ? 33 LEU A CG 1 +ATOM 273 C CD1 . LEU A 1 33 ? 38.759 22.127 21.470 1.00 16.63 ? 33 LEU A CD1 1 +ATOM 274 C CD2 . LEU A 1 33 ? 36.964 20.741 22.473 1.00 11.60 ? 33 LEU A CD2 1 +ATOM 275 N N . THR A 1 34 ? 34.323 23.667 18.882 1.00 18.75 ? 34 THR A N 1 +ATOM 276 C CA . THR A 1 34 ? 33.302 24.675 18.690 1.00 27.84 ? 34 THR A CA 1 +ATOM 277 C C . THR A 1 34 ? 33.459 25.336 17.331 1.00 29.26 ? 34 THR A C 1 +ATOM 278 O O . THR A 1 34 ? 34.563 25.420 16.806 1.00 28.56 ? 34 THR A O 1 +ATOM 279 C CB . THR A 1 34 ? 33.340 25.753 19.830 1.00 33.10 ? 34 THR A CB 1 +ATOM 280 O OG1 . THR A 1 34 ? 32.283 26.683 19.650 1.00 32.05 ? 34 THR A OG1 1 +ATOM 281 C CG2 . THR A 1 34 ? 34.666 26.526 19.917 1.00 24.84 ? 34 THR A CG2 1 +ATOM 282 N N . LYS A 1 35 ? 32.366 25.829 16.768 1.00 23.52 ? 35 LYS A N 1 +ATOM 283 C CA . LYS A 1 35 ? 32.461 26.569 15.519 1.00 31.85 ? 35 LYS A CA 1 +ATOM 284 C C . LYS A 1 35 ? 32.709 28.047 15.847 1.00 43.22 ? 35 LYS A C 1 +ATOM 285 O O . LYS A 1 35 ? 33.092 28.872 15.035 1.00 43.96 ? 35 LYS A O 1 +ATOM 286 C CB . LYS A 1 35 ? 31.271 26.342 14.612 1.00 25.60 ? 35 LYS A CB 1 +ATOM 287 C CG . LYS A 1 35 ? 31.231 24.909 14.103 1.00 29.00 ? 35 LYS A CG 1 +ATOM 288 C CD . LYS A 1 35 ? 30.113 24.652 13.120 1.00 35.91 ? 35 LYS A CD 1 +ATOM 289 C CE . LYS A 1 35 ? 29.835 23.165 12.932 1.00 52.23 ? 35 LYS A CE 1 +ATOM 290 N NZ . LYS A 1 35 ? 28.867 22.865 11.840 1.00 69.78 ? 35 LYS A NZ 1 +ATOM 291 N N . SER A 1 36 ? 32.561 28.360 17.106 1.00 32.58 ? 36 SER A N 1 +ATOM 292 C CA . SER A 1 36 ? 32.795 29.692 17.577 1.00 39.48 ? 36 SER A CA 1 +ATOM 293 C C . SER A 1 36 ? 34.218 30.214 17.403 1.00 41.11 ? 36 SER A C 1 +ATOM 294 O O . SER A 1 36 ? 35.248 29.577 17.655 1.00 28.61 ? 36 SER A O 1 +ATOM 295 C CB . SER A 1 36 ? 32.293 29.915 18.996 1.00 45.65 ? 36 SER A CB 1 +ATOM 296 O OG . SER A 1 36 ? 33.055 30.907 19.678 1.00 61.96 ? 36 SER A OG 1 +ATOM 297 N N . PRO A 1 37 ? 34.256 31.473 17.036 1.00 59.14 ? 37 PRO A N 1 +ATOM 298 C CA . PRO A 1 37 ? 35.512 32.127 16.851 1.00 28.57 ? 37 PRO A CA 1 +ATOM 299 C C . PRO A 1 37 ? 36.258 32.336 18.167 1.00 47.66 ? 37 PRO A C 1 +ATOM 300 O O . PRO A 1 37 ? 37.442 32.650 18.181 1.00 63.61 ? 37 PRO A O 1 +ATOM 301 C CB . PRO A 1 37 ? 35.199 33.464 16.213 1.00 33.13 ? 37 PRO A CB 1 +ATOM 302 C CG . PRO A 1 37 ? 33.704 33.552 16.040 1.00 33.59 ? 37 PRO A CG 1 +ATOM 303 C CD . PRO A 1 37 ? 33.107 32.279 16.559 1.00 38.85 ? 37 PRO A CD 1 +ATOM 304 N N . SER A 1 38 ? 35.621 32.150 19.309 1.00 44.37 ? 38 SER A N 1 +ATOM 305 C CA . SER A 1 38 ? 36.377 32.434 20.512 1.00 23.92 ? 38 SER A CA 1 +ATOM 306 C C . SER A 1 38 ? 37.208 31.295 21.074 1.00 28.15 ? 38 SER A C 1 +ATOM 307 O O . SER A 1 38 ? 36.681 30.228 21.366 1.00 33.33 ? 38 SER A O 1 +ATOM 308 C CB . SER A 1 38 ? 35.402 32.971 21.549 1.00 25.88 ? 38 SER A CB 1 +ATOM 309 O OG . SER A 1 38 ? 36.112 33.073 22.776 1.00 40.30 ? 38 SER A OG 1 +ATOM 310 N N . LEU A 1 39 ? 38.494 31.561 21.285 1.00 26.52 ? 39 LEU A N 1 +ATOM 311 C CA . LEU A 1 39 ? 39.419 30.612 21.857 1.00 27.07 ? 39 LEU A CA 1 +ATOM 312 C C . LEU A 1 39 ? 39.030 30.273 23.301 1.00 37.49 ? 39 LEU A C 1 +ATOM 313 O O . LEU A 1 39 ? 39.294 29.203 23.854 1.00 26.31 ? 39 LEU A O 1 +ATOM 314 C CB . LEU A 1 39 ? 40.859 31.123 21.740 1.00 25.10 ? 39 LEU A CB 1 +ATOM 315 C CG . LEU A 1 39 ? 41.859 30.227 22.446 1.00 35.35 ? 39 LEU A CG 1 +ATOM 316 C CD1 . LEU A 1 39 ? 41.879 28.867 21.755 1.00 28.74 ? 39 LEU A CD1 1 +ATOM 317 C CD2 . LEU A 1 39 ? 43.265 30.850 22.517 1.00 34.13 ? 39 LEU A CD2 1 +ATOM 318 N N . ASN A 1 40 ? 38.367 31.210 23.929 1.00 35.25 ? 40 ASN A N 1 +ATOM 319 C CA . ASN A 1 40 ? 37.899 31.011 25.281 1.00 32.25 ? 40 ASN A CA 1 +ATOM 320 C C . ASN A 1 40 ? 36.745 30.055 25.282 1.00 16.11 ? 40 ASN A C 1 +ATOM 321 O O . ASN A 1 40 ? 36.680 29.139 26.102 1.00 32.94 ? 40 ASN A O 1 +ATOM 322 C CB . ASN A 1 40 ? 37.507 32.319 25.960 1.00 58.26 ? 40 ASN A CB 1 +ATOM 323 C CG . ASN A 1 40 ? 38.763 33.001 26.420 1.00 61.53 ? 40 ASN A CG 1 +ATOM 324 O OD1 . ASN A 1 40 ? 39.658 32.362 27.003 1.00 61.72 ? 40 ASN A OD1 1 +ATOM 325 N ND2 . ASN A 1 40 ? 38.877 34.267 26.060 1.00 80.43 ? 40 ASN A ND2 1 +ATOM 326 N N . ALA A 1 41 ? 35.840 30.287 24.339 1.00 19.81 ? 41 ALA A N 1 +ATOM 327 C CA . ALA A 1 41 ? 34.704 29.404 24.168 1.00 28.26 ? 41 ALA A CA 1 +ATOM 328 C C . ALA A 1 41 ? 35.230 27.980 23.964 1.00 38.38 ? 41 ALA A C 1 +ATOM 329 O O . ALA A 1 41 ? 34.679 27.025 24.492 1.00 26.04 ? 41 ALA A O 1 +ATOM 330 C CB . ALA A 1 41 ? 33.909 29.808 22.943 1.00 24.04 ? 41 ALA A CB 1 +ATOM 331 N N . ALA A 1 42 ? 36.329 27.863 23.202 1.00 26.76 ? 42 ALA A N 1 +ATOM 332 C CA . ALA A 1 42 ? 36.977 26.592 22.898 1.00 22.32 ? 42 ALA A CA 1 +ATOM 333 C C . ALA A 1 42 ? 37.533 25.930 24.125 1.00 19.82 ? 42 ALA A C 1 +ATOM 334 O O . ALA A 1 42 ? 37.400 24.725 24.364 1.00 19.74 ? 42 ALA A O 1 +ATOM 335 C CB . ALA A 1 42 ? 38.104 26.754 21.856 1.00 29.72 ? 42 ALA A CB 1 +ATOM 336 N N . LYS A 1 43 ? 38.213 26.717 24.899 1.00 21.17 ? 43 LYS A N 1 +ATOM 337 C CA . LYS A 1 43 ? 38.860 26.180 26.115 1.00 22.57 ? 43 LYS A CA 1 +ATOM 338 C C . LYS A 1 43 ? 37.846 25.719 27.153 1.00 17.21 ? 43 LYS A C 1 +ATOM 339 O O . LYS A 1 43 ? 38.108 24.788 27.932 1.00 25.66 ? 43 LYS A O 1 +ATOM 340 C CB . LYS A 1 43 ? 39.727 27.237 26.748 1.00 28.53 ? 43 LYS A CB 1 +ATOM 341 C CG . LYS A 1 43 ? 41.077 27.327 26.068 1.00 25.67 ? 43 LYS A CG 1 +ATOM 342 C CD . LYS A 1 43 ? 41.593 28.748 26.142 1.00 41.07 ? 43 LYS A CD 1 +ATOM 343 C CE . LYS A 1 43 ? 42.913 28.875 26.915 1.00 68.23 ? 43 LYS A CE 1 +ATOM 344 N NZ . LYS A 1 43 ? 43.943 29.579 26.128 1.00 76.41 ? 43 LYS A NZ 1 +ATOM 345 N N . SER A 1 44 ? 36.691 26.397 27.117 1.00 21.10 ? 44 SER A N 1 +ATOM 346 C CA . SER A 1 44 ? 35.603 26.091 27.984 1.00 27.03 ? 44 SER A CA 1 +ATOM 347 C C . SER A 1 44 ? 34.954 24.739 27.597 1.00 32.32 ? 44 SER A C 1 +ATOM 348 O O . SER A 1 44 ? 34.640 23.885 28.441 1.00 20.58 ? 44 SER A O 1 +ATOM 349 C CB . SER A 1 44 ? 34.637 27.252 27.939 1.00 25.50 ? 44 SER A CB 1 +ATOM 350 O OG . SER A 1 44 ? 33.474 26.938 28.672 1.00 48.73 ? 44 SER A OG 1 +ATOM 351 N N . GLU A 1 45 ? 34.742 24.558 26.304 1.00 21.36 ? 45 GLU A N 1 +ATOM 352 C CA . GLU A 1 45 ? 34.190 23.315 25.792 1.00 20.17 ? 45 GLU A CA 1 +ATOM 353 C C . GLU A 1 45 ? 35.154 22.192 26.137 1.00 23.00 ? 45 GLU A C 1 +ATOM 354 O O . GLU A 1 45 ? 34.788 21.091 26.572 1.00 23.85 ? 45 GLU A O 1 +ATOM 355 C CB . GLU A 1 45 ? 34.039 23.405 24.257 1.00 10.66 ? 45 GLU A CB 1 +ATOM 356 C CG . GLU A 1 45 ? 32.833 24.272 23.881 1.00 15.57 ? 45 GLU A CG 1 +ATOM 357 C CD . GLU A 1 45 ? 31.538 23.641 24.361 1.00 30.55 ? 45 GLU A CD 1 +ATOM 358 O OE1 . GLU A 1 45 ? 31.248 22.471 24.165 1.00 27.31 ? 45 GLU A OE1 1 +ATOM 359 O OE2 . GLU A 1 45 ? 30.740 24.463 25.005 1.00 29.75 ? 45 GLU A OE2 1 +ATOM 360 N N . LEU A 1 46 ? 36.426 22.477 25.962 1.00 14.66 ? 46 LEU A N 1 +ATOM 361 C CA . LEU A 1 46 ? 37.444 21.455 26.283 1.00 15.03 ? 46 LEU A CA 1 +ATOM 362 C C . LEU A 1 46 ? 37.400 20.945 27.717 1.00 16.84 ? 46 LEU A C 1 +ATOM 363 O O . LEU A 1 46 ? 37.416 19.763 27.997 1.00 16.16 ? 46 LEU A O 1 +ATOM 364 C CB . LEU A 1 46 ? 38.856 21.928 25.907 1.00 21.57 ? 46 LEU A CB 1 +ATOM 365 C CG . LEU A 1 46 ? 39.980 20.954 26.231 1.00 21.27 ? 46 LEU A CG 1 +ATOM 366 C CD1 . LEU A 1 46 ? 39.781 19.630 25.522 1.00 16.29 ? 46 LEU A CD1 1 +ATOM 367 C CD2 . LEU A 1 46 ? 41.266 21.562 25.691 1.00 23.71 ? 46 LEU A CD2 1 +ATOM 368 N N . ASP A 1 47 ? 37.388 21.864 28.645 1.00 15.46 ? 47 ASP A N 1 +ATOM 369 C CA . ASP A 1 47 ? 37.318 21.501 30.058 1.00 21.88 ? 47 ASP A CA 1 +ATOM 370 C C . ASP A 1 47 ? 36.064 20.695 30.380 1.00 16.72 ? 47 ASP A C 1 +ATOM 371 O O . ASP A 1 47 ? 36.092 19.770 31.194 1.00 19.89 ? 47 ASP A O 1 +ATOM 372 C CB . ASP A 1 47 ? 37.354 22.751 30.967 1.00 25.47 ? 47 ASP A CB 1 +ATOM 373 C CG . ASP A 1 47 ? 38.714 23.407 30.988 1.00 36.05 ? 47 ASP A CG 1 +ATOM 374 O OD1 . ASP A 1 47 ? 39.719 22.916 30.520 1.00 24.72 ? 47 ASP A OD1 1 +ATOM 375 O OD2 . ASP A 1 47 ? 38.676 24.592 31.490 1.00 27.58 ? 47 ASP A OD2 1 +ATOM 376 N N . LYS A 1 48 ? 34.965 21.098 29.743 1.00 19.38 ? 48 LYS A N 1 +ATOM 377 C CA . LYS A 1 48 ? 33.686 20.411 29.892 1.00 22.09 ? 48 LYS A CA 1 +ATOM 378 C C . LYS A 1 48 ? 33.805 18.972 29.327 1.00 15.57 ? 48 LYS A C 1 +ATOM 379 O O . LYS A 1 48 ? 33.404 17.993 29.939 1.00 15.63 ? 48 LYS A O 1 +ATOM 380 C CB . LYS A 1 48 ? 32.595 21.226 29.187 1.00 16.37 ? 48 LYS A CB 1 +ATOM 381 C CG . LYS A 1 48 ? 31.262 20.532 28.994 1.00 23.05 ? 48 LYS A CG 1 +ATOM 382 C CD . LYS A 1 48 ? 30.127 21.483 28.620 1.00 28.35 ? 48 LYS A CD 1 +ATOM 383 C CE . LYS A 1 48 ? 30.247 22.076 27.247 1.00 23.66 ? 48 LYS A CE 1 +ATOM 384 N NZ . LYS A 1 48 ? 29.660 21.231 26.245 1.00 21.75 ? 48 LYS A NZ 1 +ATOM 385 N N . ALA A 1 49 ? 34.401 18.862 28.171 1.00 15.02 ? 49 ALA A N 1 +ATOM 386 C CA . ALA A 1 49 ? 34.562 17.570 27.597 1.00 18.71 ? 49 ALA A CA 1 +ATOM 387 C C . ALA A 1 49 ? 35.486 16.641 28.362 1.00 15.33 ? 49 ALA A C 1 +ATOM 388 O O . ALA A 1 49 ? 35.230 15.429 28.413 1.00 15.79 ? 49 ALA A O 1 +ATOM 389 C CB . ALA A 1 49 ? 35.019 17.691 26.161 1.00 14.18 ? 49 ALA A CB 1 +ATOM 390 N N . ILE A 1 50 ? 36.549 17.166 28.995 1.00 20.75 ? 50 ILE A N 1 +ATOM 391 C CA . ILE A 1 50 ? 37.532 16.314 29.721 1.00 16.57 ? 50 ILE A CA 1 +ATOM 392 C C . ILE A 1 50 ? 37.231 16.137 31.233 1.00 24.44 ? 50 ILE A C 1 +ATOM 393 O O . ILE A 1 50 ? 37.605 15.156 31.844 1.00 21.07 ? 50 ILE A O 1 +ATOM 394 C CB . ILE A 1 50 ? 39.029 16.827 29.495 1.00 18.68 ? 50 ILE A CB 1 +ATOM 395 C CG1 . ILE A 1 50 ? 39.423 16.839 27.997 1.00 20.48 ? 50 ILE A CG1 1 +ATOM 396 C CG2 . ILE A 1 50 ? 40.087 16.016 30.289 1.00 16.62 ? 50 ILE A CG2 1 +ATOM 397 C CD1 . ILE A 1 50 ? 39.264 15.476 27.309 1.00 19.07 ? 50 ILE A CD1 1 +ATOM 398 N N . GLY A 1 51 ? 36.568 17.110 31.833 1.00 20.07 ? 51 GLY A N 1 +ATOM 399 C CA . GLY A 1 51 ? 36.258 17.041 33.225 1.00 19.95 ? 51 GLY A CA 1 +ATOM 400 C C . GLY A 1 51 ? 37.375 17.619 34.053 1.00 30.72 ? 51 GLY A C 1 +ATOM 401 O O . GLY A 1 51 ? 37.466 17.393 35.265 1.00 31.49 ? 51 GLY A O 1 +ATOM 402 N N . ARG A 1 52 ? 38.247 18.366 33.395 1.00 27.90 ? 52 ARG A N 1 +ATOM 403 C CA . ARG A 1 52 ? 39.355 18.994 34.095 1.00 28.06 ? 52 ARG A CA 1 +ATOM 404 C C . ARG A 1 52 ? 39.705 20.336 33.510 1.00 24.77 ? 52 ARG A C 1 +ATOM 405 O O . ARG A 1 52 ? 39.198 20.698 32.435 1.00 21.82 ? 52 ARG A O 1 +ATOM 406 C CB . ARG A 1 52 ? 40.569 18.074 34.261 1.00 38.21 ? 52 ARG A CB 1 +ATOM 407 C CG . ARG A 1 52 ? 41.667 18.116 33.203 1.00 32.30 ? 52 ARG A CG 1 +ATOM 408 C CD . ARG A 1 52 ? 42.622 16.986 33.478 1.00 28.91 ? 52 ARG A CD 1 +ATOM 409 N NE . ARG A 1 52 ? 43.558 16.725 32.435 1.00 30.35 ? 52 ARG A NE 1 +ATOM 410 C CZ . ARG A 1 52 ? 44.327 17.664 31.954 1.00 27.17 ? 52 ARG A CZ 1 +ATOM 411 N NH1 . ARG A 1 52 ? 44.276 18.903 32.444 1.00 36.66 ? 52 ARG A NH1 1 +ATOM 412 N NH2 . ARG A 1 52 ? 45.160 17.366 30.952 1.00 29.29 ? 52 ARG A NH2 1 +ATOM 413 N N . ASN A 1 53 ? 40.504 21.101 34.262 1.00 31.03 ? 53 ASN A N 1 +ATOM 414 C CA . ASN A 1 53 ? 40.956 22.412 33.789 1.00 28.69 ? 53 ASN A CA 1 +ATOM 415 C C . ASN A 1 53 ? 42.138 22.140 32.921 1.00 27.69 ? 53 ASN A C 1 +ATOM 416 O O . ASN A 1 53 ? 43.204 21.726 33.370 1.00 32.13 ? 53 ASN A O 1 +ATOM 417 C CB . ASN A 1 53 ? 41.388 23.288 34.964 1.00 52.17 ? 53 ASN A CB 1 +ATOM 418 C CG . ASN A 1 53 ? 40.377 24.367 35.019 1.00 61.66 ? 53 ASN A CG 1 +ATOM 419 O OD1 . ASN A 1 53 ? 39.202 24.071 35.279 1.00 61.94 ? 53 ASN A OD1 1 +ATOM 420 N ND2 . ASN A 1 53 ? 40.775 25.548 34.547 1.00 71.86 ? 53 ASN A ND2 1 +ATOM 421 N N . CYS A 1 54 ? 41.957 22.260 31.668 1.00 24.61 ? 54 CYS A N 1 +ATOM 422 C CA . CYS A 1 54 ? 43.048 21.824 30.817 1.00 24.98 ? 54 CYS A CA 1 +ATOM 423 C C . CYS A 1 54 ? 43.924 22.911 30.309 1.00 26.17 ? 54 CYS A C 1 +ATOM 424 O O . CYS A 1 54 ? 44.972 22.604 29.752 1.00 32.94 ? 54 CYS A O 1 +ATOM 425 C CB . CYS A 1 54 ? 42.492 21.129 29.535 1.00 24.69 ? 54 CYS A CB 1 +ATOM 426 S SG . CYS A 1 54 ? 41.607 19.642 30.001 1.00 27.49 ? 54 CYS A SG 1 +ATOM 427 N N . ASN A 1 55 ? 43.418 24.136 30.370 1.00 30.87 ? 55 ASN A N 1 +ATOM 428 C CA . ASN A 1 55 ? 44.163 25.206 29.837 1.00 41.19 ? 55 ASN A CA 1 +ATOM 429 C C . ASN A 1 55 ? 44.645 24.871 28.394 1.00 48.21 ? 55 ASN A C 1 +ATOM 430 O O . ASN A 1 55 ? 45.816 24.987 28.070 1.00 30.19 ? 55 ASN A O 1 +ATOM 431 C CB . ASN A 1 55 ? 45.267 25.494 30.882 1.00 38.21 ? 55 ASN A CB 1 +ATOM 432 C CG . ASN A 1 55 ? 46.140 26.685 30.596 1.00 70.07 ? 55 ASN A CG 1 +ATOM 433 O OD1 . ASN A 1 55 ? 45.667 27.722 30.056 1.00 37.83 ? 55 ASN A OD1 1 +ATOM 434 N ND2 . ASN A 1 55 ? 47.427 26.512 30.940 1.00 50.16 ? 55 ASN A ND2 1 +ATOM 435 N N . GLY A 1 56 ? 43.735 24.432 27.502 1.00 22.33 ? 56 GLY A N 1 +ATOM 436 C CA . GLY A 1 56 ? 44.052 24.140 26.068 1.00 17.04 ? 56 GLY A CA 1 +ATOM 437 C C . GLY A 1 56 ? 44.984 22.952 25.743 1.00 13.54 ? 56 GLY A C 1 +ATOM 438 O O . GLY A 1 56 ? 45.353 22.714 24.592 1.00 30.04 ? 56 GLY A O 1 +ATOM 439 N N . VAL A 1 57 ? 45.316 22.134 26.722 1.00 17.40 ? 57 VAL A N 1 +ATOM 440 C CA . VAL A 1 57 ? 46.204 21.023 26.448 1.00 16.22 ? 57 VAL A CA 1 +ATOM 441 C C . VAL A 1 57 ? 45.728 19.724 27.120 1.00 30.23 ? 57 VAL A C 1 +ATOM 442 O O . VAL A 1 57 ? 45.302 19.722 28.290 1.00 25.74 ? 57 VAL A O 1 +ATOM 443 C CB . VAL A 1 57 ? 47.554 21.399 27.019 1.00 35.35 ? 57 VAL A CB 1 +ATOM 444 C CG1 . VAL A 1 57 ? 48.529 20.255 26.893 1.00 20.66 ? 57 VAL A CG1 1 +ATOM 445 C CG2 . VAL A 1 57 ? 48.061 22.681 26.378 1.00 30.85 ? 57 VAL A CG2 1 +ATOM 446 N N . ILE A 1 58 ? 45.840 18.599 26.396 1.00 21.63 ? 58 ILE A N 1 +ATOM 447 C CA . ILE A 1 58 ? 45.417 17.312 26.922 1.00 20.37 ? 58 ILE A CA 1 +ATOM 448 C C . ILE A 1 58 ? 46.515 16.322 26.691 1.00 23.53 ? 58 ILE A C 1 +ATOM 449 O O . ILE A 1 58 ? 47.427 16.598 25.954 1.00 23.16 ? 58 ILE A O 1 +ATOM 450 C CB . ILE A 1 58 ? 44.099 16.817 26.266 1.00 32.23 ? 58 ILE A CB 1 +ATOM 451 C CG1 . ILE A 1 58 ? 44.330 16.583 24.759 1.00 21.99 ? 58 ILE A CG1 1 +ATOM 452 C CG2 . ILE A 1 58 ? 42.959 17.820 26.492 1.00 17.38 ? 58 ILE A CG2 1 +ATOM 453 C CD1 . ILE A 1 58 ? 43.159 15.939 24.018 1.00 20.06 ? 58 ILE A CD1 1 +ATOM 454 N N . THR A 1 59 ? 46.396 15.172 27.344 1.00 24.01 ? 59 THR A N 1 +ATOM 455 C CA . THR A 1 59 ? 47.317 14.079 27.243 1.00 18.52 ? 59 THR A CA 1 +ATOM 456 C C . THR A 1 59 ? 46.874 13.127 26.133 1.00 32.23 ? 59 THR A C 1 +ATOM 457 O O . THR A 1 59 ? 45.739 13.141 25.663 1.00 21.23 ? 59 THR A O 1 +ATOM 458 C CB . THR A 1 59 ? 47.421 13.290 28.597 1.00 29.64 ? 59 THR A CB 1 +ATOM 459 O OG1 . THR A 1 59 ? 46.248 12.508 28.845 1.00 21.59 ? 59 THR A OG1 1 +ATOM 460 C CG2 . THR A 1 59 ? 47.677 14.233 29.764 1.00 25.83 ? 59 THR A CG2 1 +ATOM 461 N N . LYS A 1 60 ? 47.781 12.253 25.753 1.00 21.53 ? 60 LYS A N 1 +ATOM 462 C CA . LYS A 1 60 ? 47.534 11.251 24.735 1.00 23.29 ? 60 LYS A CA 1 +ATOM 463 C C . LYS A 1 60 ? 46.315 10.393 25.073 1.00 18.74 ? 60 LYS A C 1 +ATOM 464 O O . LYS A 1 60 ? 45.440 10.162 24.229 1.00 20.72 ? 60 LYS A O 1 +ATOM 465 C CB . LYS A 1 60 ? 48.762 10.385 24.482 1.00 23.16 ? 60 LYS A CB 1 +ATOM 466 C CG . LYS A 1 60 ? 48.613 9.660 23.169 1.00 32.58 ? 60 LYS A CG 1 +ATOM 467 C CD . LYS A 1 60 ? 49.856 8.952 22.682 1.00 53.20 ? 60 LYS A CD 1 +ATOM 468 C CE . LYS A 1 60 ? 49.457 7.851 21.703 1.00 74.05 ? 60 LYS A CE 1 +ATOM 469 N NZ . LYS A 1 60 ? 50.415 7.627 20.622 1.00 64.52 ? 60 LYS A NZ 1 +ATOM 470 N N . ASP A 1 61 ? 46.264 9.940 26.333 1.00 23.96 ? 61 ASP A N 1 +ATOM 471 C CA . ASP A 1 61 ? 45.170 9.149 26.866 1.00 19.80 ? 61 ASP A CA 1 +ATOM 472 C C . ASP A 1 61 ? 43.807 9.808 26.711 1.00 20.44 ? 61 ASP A C 1 +ATOM 473 O O . ASP A 1 61 ? 42.806 9.166 26.378 1.00 19.21 ? 61 ASP A O 1 +ATOM 474 C CB . ASP A 1 61 ? 45.457 8.872 28.338 1.00 27.44 ? 61 ASP A CB 1 +ATOM 475 C CG . ASP A 1 61 ? 46.262 7.618 28.399 1.00 57.29 ? 61 ASP A CG 1 +ATOM 476 O OD1 . ASP A 1 61 ? 45.855 6.607 28.938 1.00 86.48 ? 61 ASP A OD1 1 +ATOM 477 O OD2 . ASP A 1 61 ? 47.329 7.670 27.633 1.00 59.22 ? 61 ASP A OD2 1 +ATOM 478 N N . GLU A 1 62 ? 43.792 11.110 26.996 1.00 19.21 ? 62 GLU A N 1 +ATOM 479 C CA . GLU A 1 62 ? 42.593 11.956 26.911 1.00 19.80 ? 62 GLU A CA 1 +ATOM 480 C C . GLU A 1 62 ? 42.144 12.066 25.466 1.00 19.63 ? 62 GLU A C 1 +ATOM 481 O O . GLU A 1 62 ? 40.932 12.039 25.213 1.00 17.71 ? 62 GLU A O 1 +ATOM 482 C CB . GLU A 1 62 ? 42.847 13.345 27.482 1.00 10.74 ? 62 GLU A CB 1 +ATOM 483 C CG . GLU A 1 62 ? 42.789 13.217 28.999 1.00 18.39 ? 62 GLU A CG 1 +ATOM 484 C CD . GLU A 1 62 ? 43.313 14.426 29.712 1.00 31.77 ? 62 GLU A CD 1 +ATOM 485 O OE1 . GLU A 1 62 ? 43.854 15.363 29.144 1.00 22.61 ? 62 GLU A OE1 1 +ATOM 486 O OE2 . GLU A 1 62 ? 43.070 14.379 30.994 1.00 21.59 ? 62 GLU A OE2 1 +ATOM 487 N N . ALA A 1 63 ? 43.145 12.183 24.537 1.00 14.22 ? 63 ALA A N 1 +ATOM 488 C CA . ALA A 1 63 ? 42.869 12.246 23.108 1.00 25.31 ? 63 ALA A CA 1 +ATOM 489 C C . ALA A 1 63 ? 42.228 10.957 22.618 1.00 21.48 ? 63 ALA A C 1 +ATOM 490 O O . ALA A 1 63 ? 41.297 10.963 21.810 1.00 16.30 ? 63 ALA A O 1 +ATOM 491 C CB . ALA A 1 63 ? 44.069 12.633 22.260 1.00 14.80 ? 63 ALA A CB 1 +ATOM 492 N N . GLU A 1 64 ? 42.732 9.869 23.128 1.00 14.70 ? 64 GLU A N 1 +ATOM 493 C CA . GLU A 1 64 ? 42.228 8.599 22.733 1.00 12.67 ? 64 GLU A CA 1 +ATOM 494 C C . GLU A 1 64 ? 40.885 8.341 23.317 1.00 10.99 ? 64 GLU A C 1 +ATOM 495 O O . GLU A 1 64 ? 40.109 7.627 22.733 1.00 18.50 ? 64 GLU A O 1 +ATOM 496 C CB . GLU A 1 64 ? 43.196 7.447 23.028 1.00 17.08 ? 64 GLU A CB 1 +ATOM 497 C CG . GLU A 1 64 ? 44.224 7.370 21.891 1.00 35.94 ? 64 GLU A CG 1 +ATOM 498 C CD . GLU A 1 64 ? 45.427 6.645 22.354 1.00 49.54 ? 64 GLU A CD 1 +ATOM 499 O OE1 . GLU A 1 64 ? 45.472 6.088 23.450 1.00 58.30 ? 64 GLU A OE1 1 +ATOM 500 O OE2 . GLU A 1 64 ? 46.413 6.702 21.490 1.00 52.36 ? 64 GLU A OE2 1 +ATOM 501 N N . LYS A 1 65 ? 40.622 8.856 24.481 1.00 14.92 ? 65 LYS A N 1 +ATOM 502 C CA . LYS A 1 65 ? 39.302 8.666 25.064 1.00 17.08 ? 65 LYS A CA 1 +ATOM 503 C C . LYS A 1 65 ? 38.241 9.406 24.241 1.00 25.56 ? 65 LYS A C 1 +ATOM 504 O O . LYS A 1 65 ? 37.187 8.815 23.920 1.00 18.04 ? 65 LYS A O 1 +ATOM 505 C CB . LYS A 1 65 ? 39.239 9.205 26.459 1.00 17.74 ? 65 LYS A CB 1 +ATOM 506 C CG . LYS A 1 65 ? 37.871 9.047 27.045 1.00 28.46 ? 65 LYS A CG 1 +ATOM 507 C CD . LYS A 1 65 ? 37.931 8.919 28.547 1.00 53.47 ? 65 LYS A CD 1 +ATOM 508 C CE . LYS A 1 65 ? 37.263 7.650 29.042 1.00 71.29 ? 65 LYS A CE 1 +ATOM 509 N NZ . LYS A 1 65 ? 36.787 7.758 30.437 1.00 81.01 ? 65 LYS A NZ 1 +ATOM 510 N N . LEU A 1 66 ? 38.519 10.710 23.880 1.00 13.18 ? 66 LEU A N 1 +ATOM 511 C CA . LEU A 1 66 ? 37.593 11.472 23.044 1.00 8.21 ? 66 LEU A CA 1 +ATOM 512 C C . LEU A 1 66 ? 37.383 10.712 21.710 1.00 13.08 ? 66 LEU A C 1 +ATOM 513 O O . LEU A 1 66 ? 36.254 10.638 21.183 1.00 12.10 ? 66 LEU A O 1 +ATOM 514 C CB . LEU A 1 66 ? 38.166 12.849 22.693 1.00 13.01 ? 66 LEU A CB 1 +ATOM 515 C CG . LEU A 1 66 ? 38.189 13.810 23.885 1.00 24.04 ? 66 LEU A CG 1 +ATOM 516 C CD1 . LEU A 1 66 ? 38.817 15.177 23.527 1.00 20.63 ? 66 LEU A CD1 1 +ATOM 517 C CD2 . LEU A 1 66 ? 36.769 13.972 24.461 1.00 22.55 ? 66 LEU A CD2 1 +ATOM 518 N N . PHE A 1 67 ? 38.496 10.115 21.188 1.00 11.38 ? 67 PHE A N 1 +ATOM 519 C CA . PHE A 1 67 ? 38.446 9.409 19.927 1.00 11.17 ? 67 PHE A CA 1 +ATOM 520 C C . PHE A 1 67 ? 37.502 8.207 19.999 1.00 14.58 ? 67 PHE A C 1 +ATOM 521 O O . PHE A 1 67 ? 36.653 8.002 19.127 1.00 14.35 ? 67 PHE A O 1 +ATOM 522 C CB . PHE A 1 67 ? 39.871 9.024 19.504 1.00 15.54 ? 67 PHE A CB 1 +ATOM 523 C CG . PHE A 1 67 ? 40.058 8.472 18.075 1.00 16.50 ? 67 PHE A CG 1 +ATOM 524 C CD1 . PHE A 1 67 ? 41.067 7.550 17.845 1.00 14.37 ? 67 PHE A CD1 1 +ATOM 525 C CD2 . PHE A 1 67 ? 39.320 8.932 16.972 1.00 22.98 ? 67 PHE A CD2 1 +ATOM 526 C CE1 . PHE A 1 67 ? 41.348 7.055 16.571 1.00 15.33 ? 67 PHE A CE1 1 +ATOM 527 C CE2 . PHE A 1 67 ? 39.557 8.432 15.698 1.00 14.16 ? 67 PHE A CE2 1 +ATOM 528 C CZ . PHE A 1 67 ? 40.583 7.505 15.509 1.00 9.39 ? 67 PHE A CZ 1 +ATOM 529 N N . ASN A 1 68 ? 37.645 7.399 21.051 1.00 13.62 ? 68 ASN A N 1 +ATOM 530 C CA . ASN A 1 68 ? 36.766 6.233 21.203 1.00 12.31 ? 68 ASN A CA 1 +ATOM 531 C C . ASN A 1 68 ? 35.317 6.682 21.255 1.00 19.63 ? 68 ASN A C 1 +ATOM 532 O O . ASN A 1 68 ? 34.409 6.065 20.664 1.00 14.17 ? 68 ASN A O 1 +ATOM 533 C CB . ASN A 1 68 ? 37.093 5.432 22.483 1.00 13.40 ? 68 ASN A CB 1 +ATOM 534 C CG . ASN A 1 68 ? 38.370 4.621 22.348 1.00 23.01 ? 68 ASN A CG 1 +ATOM 535 O OD1 . ASN A 1 68 ? 39.130 4.425 23.307 1.00 31.33 ? 68 ASN A OD1 1 +ATOM 536 N ND2 . ASN A 1 68 ? 38.641 4.195 21.140 1.00 19.95 ? 68 ASN A ND2 1 +ATOM 537 N N . GLN A 1 69 ? 35.075 7.788 21.960 1.00 9.52 ? 69 GLN A N 1 +ATOM 538 C CA . GLN A 1 69 ? 33.701 8.293 22.043 1.00 9.95 ? 69 GLN A CA 1 +ATOM 539 C C . GLN A 1 69 ? 33.142 8.736 20.707 1.00 17.83 ? 69 GLN A C 1 +ATOM 540 O O . GLN A 1 69 ? 31.973 8.515 20.434 1.00 15.61 ? 69 GLN A O 1 +ATOM 541 C CB . GLN A 1 69 ? 33.618 9.518 22.977 1.00 17.72 ? 69 GLN A CB 1 +ATOM 542 C CG . GLN A 1 69 ? 33.880 9.065 24.422 1.00 11.22 ? 69 GLN A CG 1 +ATOM 543 C CD . GLN A 1 69 ? 34.015 10.162 25.495 1.00 27.18 ? 69 GLN A CD 1 +ATOM 544 O OE1 . GLN A 1 69 ? 34.187 9.818 26.671 1.00 23.63 ? 69 GLN A OE1 1 +ATOM 545 N NE2 . GLN A 1 69 ? 33.922 11.459 25.117 1.00 14.29 ? 69 GLN A NE2 1 +ATOM 546 N N . ASP A 1 70 ? 33.979 9.446 19.927 1.00 11.16 ? 70 ASP A N 1 +ATOM 547 C CA . ASP A 1 70 ? 33.573 9.983 18.653 1.00 10.22 ? 70 ASP A CA 1 +ATOM 548 C C . ASP A 1 70 ? 33.255 8.911 17.637 1.00 9.13 ? 70 ASP A C 1 +ATOM 549 O O . ASP A 1 70 ? 32.277 9.022 16.829 1.00 14.33 ? 70 ASP A O 1 +ATOM 550 C CB . ASP A 1 70 ? 34.587 10.997 18.085 1.00 8.38 ? 70 ASP A CB 1 +ATOM 551 C CG . ASP A 1 70 ? 34.597 12.269 18.912 1.00 16.98 ? 70 ASP A CG 1 +ATOM 552 O OD1 . ASP A 1 70 ? 33.759 12.555 19.731 1.00 17.84 ? 70 ASP A OD1 1 +ATOM 553 O OD2 . ASP A 1 70 ? 35.674 12.977 18.801 1.00 13.41 ? 70 ASP A OD2 1 +ATOM 554 N N . VAL A 1 71 ? 34.092 7.845 17.656 1.00 12.38 ? 71 VAL A N 1 +ATOM 555 C CA . VAL A 1 71 ? 33.908 6.753 16.689 1.00 13.57 ? 71 VAL A CA 1 +ATOM 556 C C . VAL A 1 71 ? 32.576 6.025 17.013 1.00 10.44 ? 71 VAL A C 1 +ATOM 557 O O . VAL A 1 71 ? 31.750 5.725 16.162 1.00 13.42 ? 71 VAL A O 1 +ATOM 558 C CB . VAL A 1 71 ? 35.159 5.809 16.618 1.00 7.42 ? 71 VAL A CB 1 +ATOM 559 C CG1 . VAL A 1 71 ? 34.852 4.622 15.721 1.00 9.77 ? 71 VAL A CG1 1 +ATOM 560 C CG2 . VAL A 1 71 ? 36.391 6.494 16.045 1.00 8.32 ? 71 VAL A CG2 1 +ATOM 561 N N . ASP A 1 72 ? 32.371 5.768 18.287 1.00 11.68 ? 72 ASP A N 1 +ATOM 562 C CA . ASP A 1 72 ? 31.135 5.120 18.743 1.00 12.59 ? 72 ASP A CA 1 +ATOM 563 C C . ASP A 1 72 ? 29.899 5.951 18.362 1.00 16.98 ? 72 ASP A C 1 +ATOM 564 O O . ASP A 1 72 ? 28.867 5.441 17.851 1.00 15.82 ? 72 ASP A O 1 +ATOM 565 C CB . ASP A 1 72 ? 31.240 4.889 20.277 1.00 9.90 ? 72 ASP A CB 1 +ATOM 566 C CG . ASP A 1 72 ? 30.193 4.008 20.927 1.00 30.20 ? 72 ASP A CG 1 +ATOM 567 O OD1 . ASP A 1 72 ? 29.437 4.388 21.802 1.00 30.28 ? 72 ASP A OD1 1 +ATOM 568 O OD2 . ASP A 1 72 ? 30.232 2.772 20.515 1.00 30.07 ? 72 ASP A OD2 1 +ATOM 569 N N . ALA A 1 73 ? 29.991 7.252 18.596 1.00 12.55 ? 73 ALA A N 1 +ATOM 570 C CA . ALA A 1 73 ? 28.884 8.135 18.301 1.00 15.68 ? 73 ALA A CA 1 +ATOM 571 C C . ALA A 1 73 ? 28.618 8.150 16.817 1.00 16.90 ? 73 ALA A C 1 +ATOM 572 O O . ALA A 1 73 ? 27.441 8.142 16.422 1.00 16.08 ? 73 ALA A O 1 +ATOM 573 C CB . ALA A 1 73 ? 29.173 9.557 18.734 1.00 14.48 ? 73 ALA A CB 1 +ATOM 574 N N . ALA A 1 74 ? 29.702 8.122 16.002 1.00 14.57 ? 74 ALA A N 1 +ATOM 575 C CA . ALA A 1 74 ? 29.518 8.082 14.529 1.00 12.74 ? 74 ALA A CA 1 +ATOM 576 C C . ALA A 1 74 ? 28.759 6.810 14.081 1.00 22.20 ? 74 ALA A C 1 +ATOM 577 O O . ALA A 1 74 ? 27.796 6.875 13.300 1.00 14.80 ? 74 ALA A O 1 +ATOM 578 C CB . ALA A 1 74 ? 30.824 8.155 13.752 1.00 11.27 ? 74 ALA A CB 1 +ATOM 579 N N . VAL A 1 75 ? 29.237 5.652 14.559 1.00 14.64 ? 75 VAL A N 1 +ATOM 580 C CA . VAL A 1 75 ? 28.602 4.380 14.215 1.00 15.17 ? 75 VAL A CA 1 +ATOM 581 C C . VAL A 1 75 ? 27.100 4.328 14.641 1.00 20.08 ? 75 VAL A C 1 +ATOM 582 O O . VAL A 1 75 ? 26.215 3.978 13.831 1.00 20.14 ? 75 VAL A O 1 +ATOM 583 C CB . VAL A 1 75 ? 29.371 3.202 14.780 1.00 19.98 ? 75 VAL A CB 1 +ATOM 584 C CG1 . VAL A 1 75 ? 28.541 1.948 14.445 1.00 16.04 ? 75 VAL A CG1 1 +ATOM 585 C CG2 . VAL A 1 75 ? 30.769 3.146 14.110 1.00 15.68 ? 75 VAL A CG2 1 +ATOM 586 N N . ARG A 1 76 ? 26.827 4.712 15.914 1.00 18.68 ? 76 ARG A N 1 +ATOM 587 C CA . ARG A 1 76 ? 25.463 4.787 16.467 1.00 19.47 ? 76 ARG A CA 1 +ATOM 588 C C . ARG A 1 76 ? 24.614 5.772 15.692 1.00 23.73 ? 76 ARG A C 1 +ATOM 589 O O . ARG A 1 76 ? 23.431 5.561 15.456 1.00 26.31 ? 76 ARG A O 1 +ATOM 590 C CB . ARG A 1 76 ? 25.467 5.109 17.960 1.00 21.23 ? 76 ARG A CB 1 +ATOM 591 C CG . ARG A 1 76 ? 25.844 3.840 18.752 1.00 32.99 ? 76 ARG A CG 1 +ATOM 592 C CD . ARG A 1 76 ? 25.756 3.909 20.290 1.00 59.00 ? 76 ARG A CD 1 +ATOM 593 N NE . ARG A 1 76 ? 26.841 4.703 20.866 1.00 48.59 ? 76 ARG A NE 1 +ATOM 594 C CZ . ARG A 1 76 ? 26.689 6.003 21.020 1.00 73.61 ? 76 ARG A CZ 1 +ATOM 595 N NH1 . ARG A 1 76 ? 25.549 6.594 20.681 1.00 82.62 ? 76 ARG A NH1 1 +ATOM 596 N NH2 . ARG A 1 76 ? 27.673 6.733 21.515 1.00 32.64 ? 76 ARG A NH2 1 +ATOM 597 N N . GLY A 1 77 ? 25.227 6.849 15.262 1.00 16.05 ? 77 GLY A N 1 +ATOM 598 C CA . GLY A 1 77 ? 24.506 7.808 14.482 1.00 10.42 ? 77 GLY A CA 1 +ATOM 599 C C . GLY A 1 77 ? 24.032 7.244 13.140 1.00 30.26 ? 77 GLY A C 1 +ATOM 600 O O . GLY A 1 77 ? 22.882 7.432 12.753 1.00 24.12 ? 77 GLY A O 1 +ATOM 601 N N . ILE A 1 78 ? 24.918 6.544 12.414 1.00 18.87 ? 78 ILE A N 1 +ATOM 602 C CA . ILE A 1 78 ? 24.548 5.913 11.153 1.00 18.84 ? 78 ILE A CA 1 +ATOM 603 C C . ILE A 1 78 ? 23.372 4.956 11.387 1.00 22.64 ? 78 ILE A C 1 +ATOM 604 O O . ILE A 1 78 ? 22.436 4.911 10.598 1.00 16.70 ? 78 ILE A O 1 +ATOM 605 C CB . ILE A 1 78 ? 25.732 5.050 10.638 1.00 11.84 ? 78 ILE A CB 1 +ATOM 606 C CG1 . ILE A 1 78 ? 26.796 6.064 10.158 1.00 13.80 ? 78 ILE A CG1 1 +ATOM 607 C CG2 . ILE A 1 78 ? 25.349 4.072 9.469 1.00 9.73 ? 78 ILE A CG2 1 +ATOM 608 C CD1 . ILE A 1 78 ? 28.115 5.347 9.761 1.00 14.30 ? 78 ILE A CD1 1 +ATOM 609 N N . LEU A 1 79 ? 23.476 4.144 12.458 1.00 18.54 ? 79 LEU A N 1 +ATOM 610 C CA . LEU A 1 79 ? 22.496 3.118 12.729 1.00 24.55 ? 79 LEU A CA 1 +ATOM 611 C C . LEU A 1 79 ? 21.132 3.622 13.083 1.00 27.43 ? 79 LEU A C 1 +ATOM 612 O O . LEU A 1 79 ? 20.157 2.918 12.917 1.00 31.92 ? 79 LEU A O 1 +ATOM 613 C CB . LEU A 1 79 ? 22.981 2.023 13.659 1.00 20.78 ? 79 LEU A CB 1 +ATOM 614 C CG . LEU A 1 79 ? 24.267 1.337 13.242 1.00 25.58 ? 79 LEU A CG 1 +ATOM 615 C CD1 . LEU A 1 79 ? 24.727 0.482 14.414 1.00 23.12 ? 79 LEU A CD1 1 +ATOM 616 C CD2 . LEU A 1 79 ? 24.053 0.456 12.019 1.00 28.00 ? 79 LEU A CD2 1 +ATOM 617 N N . ARG A 1 80 ? 21.074 4.856 13.553 1.00 24.73 ? 80 ARG A N 1 +ATOM 618 C CA . ARG A 1 80 ? 19.811 5.503 13.925 1.00 19.92 ? 80 ARG A CA 1 +ATOM 619 C C . ARG A 1 80 ? 19.312 6.336 12.793 1.00 34.28 ? 80 ARG A C 1 +ATOM 620 O O . ARG A 1 80 ? 18.233 6.871 12.851 1.00 37.24 ? 80 ARG A O 1 +ATOM 621 C CB . ARG A 1 80 ? 20.003 6.514 15.053 1.00 27.44 ? 80 ARG A CB 1 +ATOM 622 C CG . ARG A 1 80 ? 20.058 5.898 16.440 1.00 39.45 ? 80 ARG A CG 1 +ATOM 623 C CD . ARG A 1 80 ? 19.948 6.997 17.504 1.00 71.76 ? 80 ARG A CD 1 +ATOM 624 N NE . ARG A 1 80 ? 21.256 7.540 17.900 1.00 77.86 ? 80 ARG A NE 1 +ATOM 625 C CZ . ARG A 1 80 ? 21.857 8.700 17.546 1.00 77.68 ? 80 ARG A CZ 1 +ATOM 626 N NH1 . ARG A 1 80 ? 21.353 9.642 16.724 1.00 58.55 ? 80 ARG A NH1 1 +ATOM 627 N NH2 . ARG A 1 80 ? 23.056 8.911 18.064 1.00 60.55 ? 80 ARG A NH2 1 +ATOM 628 N N . ASN A 1 81 ? 20.107 6.528 11.784 1.00 18.87 ? 81 ASN A N 1 +ATOM 629 C CA . ASN A 1 81 ? 19.641 7.389 10.733 1.00 16.58 ? 81 ASN A CA 1 +ATOM 630 C C . ASN A 1 81 ? 18.939 6.615 9.622 1.00 28.86 ? 81 ASN A C 1 +ATOM 631 O O . ASN A 1 81 ? 19.406 5.595 9.142 1.00 18.88 ? 81 ASN A O 1 +ATOM 632 C CB . ASN A 1 81 ? 20.797 8.233 10.278 1.00 19.16 ? 81 ASN A CB 1 +ATOM 633 C CG . ASN A 1 81 ? 20.356 9.249 9.294 1.00 30.46 ? 81 ASN A CG 1 +ATOM 634 O OD1 . ASN A 1 81 ? 19.838 8.919 8.218 1.00 29.60 ? 81 ASN A OD1 1 +ATOM 635 N ND2 . ASN A 1 81 ? 20.604 10.492 9.635 1.00 27.60 ? 81 ASN A ND2 1 +ATOM 636 N N . ALA A 1 82 ? 17.764 7.061 9.200 1.00 31.89 ? 82 ALA A N 1 +ATOM 637 C CA . ALA A 1 82 ? 17.015 6.276 8.209 1.00 21.91 ? 82 ALA A CA 1 +ATOM 638 C C . ALA A 1 82 ? 17.552 6.324 6.819 1.00 23.74 ? 82 ALA A C 1 +ATOM 639 O O . ALA A 1 82 ? 17.247 5.470 6.022 1.00 26.92 ? 82 ALA A O 1 +ATOM 640 C CB . ALA A 1 82 ? 15.537 6.616 8.178 1.00 27.57 ? 82 ALA A CB 1 +ATOM 641 N N . LYS A 1 83 ? 18.343 7.321 6.500 1.00 21.69 ? 83 LYS A N 1 +ATOM 642 C CA . LYS A 1 83 ? 18.874 7.355 5.174 1.00 20.29 ? 83 LYS A CA 1 +ATOM 643 C C . LYS A 1 83 ? 20.186 6.575 5.125 1.00 17.91 ? 83 LYS A C 1 +ATOM 644 O O . LYS A 1 83 ? 20.578 6.027 4.103 1.00 24.74 ? 83 LYS A O 1 +ATOM 645 C CB . LYS A 1 83 ? 19.231 8.794 4.857 1.00 29.57 ? 83 LYS A CB 1 +ATOM 646 C CG . LYS A 1 83 ? 18.185 9.525 4.070 1.00 53.91 ? 83 LYS A CG 1 +ATOM 647 C CD . LYS A 1 83 ? 17.368 10.429 4.960 1.00 59.97 ? 83 LYS A CD 1 +ATOM 648 C CE . LYS A 1 83 ? 16.225 11.069 4.189 1.00 70.81 ? 83 LYS A CE 1 +ATOM 649 N NZ . LYS A 1 83 ? 16.370 12.535 4.064 1.00 89.33 ? 83 LYS A NZ 1 +ATOM 650 N N . LEU A 1 84 ? 20.896 6.594 6.255 1.00 21.32 ? 84 LEU A N 1 +ATOM 651 C CA . LEU A 1 84 ? 22.217 5.986 6.327 1.00 17.65 ? 84 LEU A CA 1 +ATOM 652 C C . LEU A 1 84 ? 22.219 4.514 6.655 1.00 20.51 ? 84 LEU A C 1 +ATOM 653 O O . LEU A 1 84 ? 22.973 3.737 6.066 1.00 13.91 ? 84 LEU A O 1 +ATOM 654 C CB . LEU A 1 84 ? 23.166 6.746 7.275 1.00 12.04 ? 84 LEU A CB 1 +ATOM 655 C CG . LEU A 1 84 ? 23.329 8.225 6.959 1.00 20.22 ? 84 LEU A CG 1 +ATOM 656 C CD1 . LEU A 1 84 ? 24.208 8.879 8.022 1.00 13.21 ? 84 LEU A CD1 1 +ATOM 657 C CD2 . LEU A 1 84 ? 24.006 8.362 5.620 1.00 18.30 ? 84 LEU A CD2 1 +ATOM 658 N N . LYS A 1 85 ? 21.433 4.118 7.638 1.00 14.83 ? 85 LYS A N 1 +ATOM 659 C CA . LYS A 1 85 ? 21.426 2.696 8.020 1.00 16.77 ? 85 LYS A CA 1 +ATOM 660 C C . LYS A 1 85 ? 21.332 1.690 6.856 1.00 12.23 ? 85 LYS A C 1 +ATOM 661 O O . LYS A 1 85 ? 22.020 0.673 6.807 1.00 17.28 ? 85 LYS A O 1 +ATOM 662 C CB . LYS A 1 85 ? 20.303 2.415 9.031 1.00 16.38 ? 85 LYS A CB 1 +ATOM 663 C CG . LYS A 1 85 ? 20.402 0.994 9.540 1.00 24.17 ? 85 LYS A CG 1 +ATOM 664 C CD . LYS A 1 85 ? 19.325 0.647 10.547 1.00 44.78 ? 85 LYS A CD 1 +ATOM 665 C CE . LYS A 1 85 ? 19.564 -0.687 11.240 1.00 45.40 ? 85 LYS A CE 1 +ATOM 666 N NZ . LYS A 1 85 ? 19.923 -1.774 10.323 1.00 53.13 ? 85 LYS A NZ 1 +ATOM 667 N N . PRO A 1 86 ? 20.378 1.893 5.977 1.00 15.55 ? 86 PRO A N 1 +ATOM 668 C CA . PRO A 1 86 ? 20.206 0.945 4.904 1.00 24.62 ? 86 PRO A CA 1 +ATOM 669 C C . PRO A 1 86 ? 21.416 0.870 4.024 1.00 21.07 ? 86 PRO A C 1 +ATOM 670 O O . PRO A 1 86 ? 21.743 -0.197 3.507 1.00 17.73 ? 86 PRO A O 1 +ATOM 671 C CB . PRO A 1 86 ? 19.000 1.403 4.093 1.00 21.14 ? 86 PRO A CB 1 +ATOM 672 C CG . PRO A 1 86 ? 18.560 2.745 4.679 1.00 28.20 ? 86 PRO A CG 1 +ATOM 673 C CD . PRO A 1 86 ? 19.370 2.994 5.916 1.00 19.59 ? 86 PRO A CD 1 +ATOM 674 N N . VAL A 1 87 ? 22.124 1.988 3.855 1.00 16.30 ? 87 VAL A N 1 +ATOM 675 C CA . VAL A 1 87 ? 23.350 1.933 3.008 1.00 17.31 ? 87 VAL A CA 1 +ATOM 676 C C . VAL A 1 87 ? 24.450 1.137 3.712 1.00 10.85 ? 87 VAL A C 1 +ATOM 677 O O . VAL A 1 87 ? 25.101 0.251 3.171 1.00 14.64 ? 87 VAL A O 1 +ATOM 678 C CB . VAL A 1 87 ? 23.832 3.349 2.558 1.00 29.12 ? 87 VAL A CB 1 +ATOM 679 C CG1 . VAL A 1 87 ? 25.038 3.325 1.579 1.00 14.88 ? 87 VAL A CG1 1 +ATOM 680 C CG2 . VAL A 1 87 ? 22.660 4.165 1.969 1.00 25.63 ? 87 VAL A CG2 1 +ATOM 681 N N . TYR A 1 88 ? 24.621 1.450 4.980 1.00 12.43 ? 88 TYR A N 1 +ATOM 682 C CA . TYR A 1 88 ? 25.588 0.794 5.820 1.00 13.00 ? 88 TYR A CA 1 +ATOM 683 C C . TYR A 1 88 ? 25.326 -0.715 5.795 1.00 18.17 ? 88 TYR A C 1 +ATOM 684 O O . TYR A 1 88 ? 26.229 -1.552 5.569 1.00 15.58 ? 88 TYR A O 1 +ATOM 685 C CB . TYR A 1 88 ? 25.423 1.355 7.252 1.00 9.12 ? 88 TYR A CB 1 +ATOM 686 C CG . TYR A 1 88 ? 26.529 0.894 8.158 1.00 14.11 ? 88 TYR A CG 1 +ATOM 687 C CD1 . TYR A 1 88 ? 26.423 -0.287 8.884 1.00 19.68 ? 88 TYR A CD1 1 +ATOM 688 C CD2 . TYR A 1 88 ? 27.715 1.618 8.262 1.00 13.24 ? 88 TYR A CD2 1 +ATOM 689 C CE1 . TYR A 1 88 ? 27.434 -0.713 9.744 1.00 24.35 ? 88 TYR A CE1 1 +ATOM 690 C CE2 . TYR A 1 88 ? 28.746 1.199 9.102 1.00 16.31 ? 88 TYR A CE2 1 +ATOM 691 C CZ . TYR A 1 88 ? 28.601 0.044 9.853 1.00 40.54 ? 88 TYR A CZ 1 +ATOM 692 O OH . TYR A 1 88 ? 29.615 -0.351 10.670 1.00 28.16 ? 88 TYR A OH 1 +ATOM 693 N N . ASP A 1 89 ? 24.059 -1.068 5.995 1.00 17.92 ? 89 ASP A N 1 +ATOM 694 C CA . ASP A 1 89 ? 23.704 -2.480 6.008 1.00 13.58 ? 89 ASP A CA 1 +ATOM 695 C C . ASP A 1 89 ? 24.069 -3.194 4.728 1.00 20.38 ? 89 ASP A C 1 +ATOM 696 O O . ASP A 1 89 ? 24.420 -4.367 4.743 1.00 18.41 ? 89 ASP A O 1 +ATOM 697 C CB . ASP A 1 89 ? 22.192 -2.638 6.271 1.00 17.25 ? 89 ASP A CB 1 +ATOM 698 C CG . ASP A 1 89 ? 21.793 -2.483 7.711 1.00 19.55 ? 89 ASP A CG 1 +ATOM 699 O OD1 . ASP A 1 89 ? 20.625 -2.301 8.052 1.00 25.52 ? 89 ASP A OD1 1 +ATOM 700 O OD2 . ASP A 1 89 ? 22.811 -2.505 8.535 1.00 25.00 ? 89 ASP A OD2 1 +ATOM 701 N N . SER A 1 90 ? 23.942 -2.490 3.619 1.00 14.19 ? 90 SER A N 1 +ATOM 702 C CA . SER A 1 90 ? 24.209 -3.086 2.330 1.00 14.15 ? 90 SER A CA 1 +ATOM 703 C C . SER A 1 90 ? 25.676 -3.278 2.019 1.00 17.07 ? 90 SER A C 1 +ATOM 704 O O . SER A 1 90 ? 26.040 -4.041 1.117 1.00 16.01 ? 90 SER A O 1 +ATOM 705 C CB . SER A 1 90 ? 23.550 -2.263 1.218 1.00 15.05 ? 90 SER A CB 1 +ATOM 706 O OG . SER A 1 90 ? 24.379 -1.126 0.907 1.00 15.02 ? 90 SER A OG 1 +ATOM 707 N N . LEU A 1 91 ? 26.552 -2.549 2.726 1.00 13.61 ? 91 LEU A N 1 +ATOM 708 C CA . LEU A 1 91 ? 27.952 -2.576 2.372 1.00 9.34 ? 91 LEU A CA 1 +ATOM 709 C C . LEU A 1 91 ? 28.779 -3.683 2.980 1.00 8.97 ? 91 LEU A C 1 +ATOM 710 O O . LEU A 1 91 ? 28.458 -4.120 4.095 1.00 16.66 ? 91 LEU A O 1 +ATOM 711 C CB . LEU A 1 91 ? 28.615 -1.196 2.761 1.00 13.58 ? 91 LEU A CB 1 +ATOM 712 C CG . LEU A 1 91 ? 28.125 0.074 1.953 1.00 18.65 ? 91 LEU A CG 1 +ATOM 713 C CD1 . LEU A 1 91 ? 28.578 1.386 2.643 1.00 16.89 ? 91 LEU A CD1 1 +ATOM 714 C CD2 . LEU A 1 91 ? 28.681 0.084 0.523 1.00 11.19 ? 91 LEU A CD2 1 +ATOM 715 N N . ASP A 1 92 ? 29.912 -3.990 2.319 1.00 11.89 ? 92 ASP A N 1 +ATOM 716 C CA . ASP A 1 92 ? 30.911 -4.911 2.845 1.00 8.66 ? 92 ASP A CA 1 +ATOM 717 C C . ASP A 1 92 ? 31.724 -4.196 3.967 1.00 22.00 ? 92 ASP A C 1 +ATOM 718 O O . ASP A 1 92 ? 31.614 -2.967 4.129 1.00 15.70 ? 92 ASP A O 1 +ATOM 719 C CB . ASP A 1 92 ? 31.841 -5.426 1.780 1.00 14.62 ? 92 ASP A CB 1 +ATOM 720 C CG . ASP A 1 92 ? 32.536 -4.272 1.118 1.00 19.28 ? 92 ASP A CG 1 +ATOM 721 O OD1 . ASP A 1 92 ? 33.630 -3.796 1.454 1.00 18.29 ? 92 ASP A OD1 1 +ATOM 722 O OD2 . ASP A 1 92 ? 31.806 -3.782 0.179 1.00 22.31 ? 92 ASP A OD2 1 +ATOM 723 N N . ALA A 1 93 ? 32.532 -4.927 4.772 1.00 12.83 ? 93 ALA A N 1 +ATOM 724 C CA . ALA A 1 93 ? 33.250 -4.305 5.872 1.00 12.32 ? 93 ALA A CA 1 +ATOM 725 C C . ALA A 1 93 ? 34.154 -3.071 5.612 1.00 11.30 ? 93 ALA A C 1 +ATOM 726 O O . ALA A 1 93 ? 34.157 -2.106 6.403 1.00 18.83 ? 93 ALA A O 1 +ATOM 727 C CB . ALA A 1 93 ? 33.929 -5.316 6.740 1.00 23.33 ? 93 ALA A CB 1 +ATOM 728 N N . VAL A 1 94 ? 34.970 -3.142 4.554 1.00 13.08 ? 94 VAL A N 1 +ATOM 729 C CA . VAL A 1 94 ? 35.907 -2.052 4.247 1.00 16.71 ? 94 VAL A CA 1 +ATOM 730 C C . VAL A 1 94 ? 35.136 -0.804 3.860 1.00 18.99 ? 94 VAL A C 1 +ATOM 731 O O . VAL A 1 94 ? 35.462 0.281 4.299 1.00 14.74 ? 94 VAL A O 1 +ATOM 732 C CB . VAL A 1 94 ? 36.961 -2.461 3.189 1.00 16.50 ? 94 VAL A CB 1 +ATOM 733 C CG1 . VAL A 1 94 ? 37.922 -1.300 2.881 1.00 14.11 ? 94 VAL A CG1 1 +ATOM 734 C CG2 . VAL A 1 94 ? 37.757 -3.636 3.719 1.00 16.61 ? 94 VAL A CG2 1 +ATOM 735 N N . ARG A 1 95 ? 34.100 -0.989 3.042 1.00 9.88 ? 95 ARG A N 1 +ATOM 736 C CA . ARG A 1 95 ? 33.263 0.137 2.580 1.00 10.45 ? 95 ARG A CA 1 +ATOM 737 C C . ARG A 1 95 ? 32.500 0.732 3.724 1.00 10.79 ? 95 ARG A C 1 +ATOM 738 O O . ARG A 1 95 ? 32.267 1.945 3.764 1.00 12.44 ? 95 ARG A O 1 +ATOM 739 C CB . ARG A 1 95 ? 32.419 -0.203 1.364 1.00 9.64 ? 95 ARG A CB 1 +ATOM 740 C CG . ARG A 1 95 ? 33.247 -0.416 0.079 1.00 8.24 ? 95 ARG A CG 1 +ATOM 741 C CD . ARG A 1 95 ? 32.327 -0.736 -1.086 1.00 7.99 ? 95 ARG A CD 1 +ATOM 742 N NE . ARG A 1 95 ? 33.008 -0.756 -2.356 1.00 11.25 ? 95 ARG A NE 1 +ATOM 743 C CZ . ARG A 1 95 ? 33.428 -1.894 -2.916 1.00 23.10 ? 95 ARG A CZ 1 +ATOM 744 N NH1 . ARG A 1 95 ? 33.207 -3.008 -2.272 1.00 17.20 ? 95 ARG A NH1 1 +ATOM 745 N NH2 . ARG A 1 95 ? 34.089 -1.943 -4.111 1.00 14.96 ? 95 ARG A NH2 1 +ATOM 746 N N . ARG A 1 96 ? 32.129 -0.096 4.713 1.00 9.07 ? 96 ARG A N 1 +ATOM 747 C CA . ARG A 1 96 ? 31.475 0.397 5.918 1.00 10.11 ? 96 ARG A CA 1 +ATOM 748 C C . ARG A 1 96 ? 32.410 1.434 6.617 1.00 14.75 ? 96 ARG A C 1 +ATOM 749 O O . ARG A 1 96 ? 31.947 2.515 7.083 1.00 12.88 ? 96 ARG A O 1 +ATOM 750 C CB . ARG A 1 96 ? 31.107 -0.720 6.909 1.00 8.59 ? 96 ARG A CB 1 +ATOM 751 C CG . ARG A 1 96 ? 29.842 -1.410 6.461 1.00 10.48 ? 96 ARG A CG 1 +ATOM 752 C CD . ARG A 1 96 ? 29.496 -2.625 7.345 1.00 14.72 ? 96 ARG A CD 1 +ATOM 753 N NE . ARG A 1 96 ? 28.290 -3.276 6.819 1.00 22.57 ? 96 ARG A NE 1 +ATOM 754 C CZ . ARG A 1 96 ? 27.755 -4.361 7.336 1.00 34.19 ? 96 ARG A CZ 1 +ATOM 755 N NH1 . ARG A 1 96 ? 28.279 -4.932 8.395 1.00 34.60 ? 96 ARG A NH1 1 +ATOM 756 N NH2 . ARG A 1 96 ? 26.666 -4.893 6.779 1.00 19.81 ? 96 ARG A NH2 1 +ATOM 757 N N . CYS A 1 97 ? 33.714 1.091 6.687 1.00 12.57 ? 97 CYS A N 1 +ATOM 758 C CA . CYS A 1 97 ? 34.692 1.999 7.306 1.00 10.79 ? 97 CYS A CA 1 +ATOM 759 C C . CYS A 1 97 ? 34.746 3.358 6.567 1.00 12.34 ? 97 CYS A C 1 +ATOM 760 O O . CYS A 1 97 ? 34.862 4.389 7.200 1.00 11.93 ? 97 CYS A O 1 +ATOM 761 C CB . CYS A 1 97 ? 36.099 1.406 7.281 1.00 8.31 ? 97 CYS A CB 1 +ATOM 762 S SG . CYS A 1 97 ? 36.221 0.010 8.392 1.00 17.94 ? 97 CYS A SG 1 +ATOM 763 N N . ALA A 1 98 ? 34.669 3.346 5.223 1.00 10.77 ? 98 ALA A N 1 +ATOM 764 C CA . ALA A 1 98 ? 34.700 4.596 4.444 1.00 11.39 ? 98 ALA A CA 1 +ATOM 765 C C . ALA A 1 98 ? 33.490 5.465 4.784 1.00 15.22 ? 98 ALA A C 1 +ATOM 766 O O . ALA A 1 98 ? 33.622 6.686 4.937 1.00 15.96 ? 98 ALA A O 1 +ATOM 767 C CB . ALA A 1 98 ? 34.724 4.299 2.930 1.00 11.25 ? 98 ALA A CB 1 +ATOM 768 N N . LEU A 1 99 ? 32.290 4.866 4.928 1.00 10.65 ? 99 LEU A N 1 +ATOM 769 C CA . LEU A 1 99 ? 31.107 5.694 5.299 1.00 8.76 ? 99 LEU A CA 1 +ATOM 770 C C . LEU A 1 99 ? 31.267 6.197 6.718 1.00 7.55 ? 99 LEU A C 1 +ATOM 771 O O . LEU A 1 99 ? 30.838 7.302 7.025 1.00 12.74 ? 99 LEU A O 1 +ATOM 772 C CB . LEU A 1 99 ? 29.807 4.826 5.325 1.00 13.86 ? 99 LEU A CB 1 +ATOM 773 C CG . LEU A 1 99 ? 28.482 5.603 5.450 1.00 20.36 ? 99 LEU A CG 1 +ATOM 774 C CD1 . LEU A 1 99 ? 28.326 6.489 4.218 1.00 16.52 ? 99 LEU A CD1 1 +ATOM 775 C CD2 . LEU A 1 99 ? 27.300 4.607 5.498 1.00 18.95 ? 99 LEU A CD2 1 +ATOM 776 N N . ILE A 1 100 ? 31.878 5.364 7.601 1.00 9.97 ? 100 ILE A N 1 +ATOM 777 C CA . ILE A 1 100 ? 32.034 5.855 8.962 1.00 9.26 ? 100 ILE A CA 1 +ATOM 778 C C . ILE A 1 100 ? 32.991 7.108 8.946 1.00 16.91 ? 100 ILE A C 1 +ATOM 779 O O . ILE A 1 100 ? 32.794 8.141 9.619 1.00 12.67 ? 100 ILE A O 1 +ATOM 780 C CB . ILE A 1 100 ? 32.582 4.787 9.932 1.00 13.14 ? 100 ILE A CB 1 +ATOM 781 C CG1 . ILE A 1 100 ? 31.547 3.690 10.231 1.00 7.53 ? 100 ILE A CG1 1 +ATOM 782 C CG2 . ILE A 1 100 ? 32.994 5.419 11.255 1.00 10.46 ? 100 ILE A CG2 1 +ATOM 783 C CD1 . ILE A 1 100 ? 32.176 2.486 10.991 1.00 7.28 ? 100 ILE A CD1 1 +ATOM 784 N N . ASN A 1 101 ? 34.021 7.007 8.124 1.00 12.73 ? 101 ASN A N 1 +ATOM 785 C CA . ASN A 1 101 ? 35.008 8.091 7.985 1.00 8.40 ? 101 ASN A CA 1 +ATOM 786 C C . ASN A 1 101 ? 34.298 9.391 7.589 1.00 14.02 ? 101 ASN A C 1 +ATOM 787 O O . ASN A 1 101 ? 34.433 10.427 8.230 1.00 14.23 ? 101 ASN A O 1 +ATOM 788 C CB . ASN A 1 101 ? 36.082 7.605 6.962 1.00 10.30 ? 101 ASN A CB 1 +ATOM 789 C CG . ASN A 1 101 ? 37.293 8.536 6.893 1.00 13.92 ? 101 ASN A CG 1 +ATOM 790 O OD1 . ASN A 1 101 ? 37.127 9.761 6.724 1.00 13.91 ? 101 ASN A OD1 1 +ATOM 791 N ND2 . ASN A 1 101 ? 38.500 7.985 7.020 1.00 14.22 ? 101 ASN A ND2 1 +ATOM 792 N N . MET A 1 102 ? 33.465 9.339 6.564 1.00 6.18 ? 102 MET A N 1 +ATOM 793 C CA . MET A 1 102 ? 32.705 10.536 6.141 1.00 11.17 ? 102 MET A CA 1 +ATOM 794 C C . MET A 1 102 ? 31.825 11.162 7.259 1.00 17.39 ? 102 MET A C 1 +ATOM 795 O O . MET A 1 102 ? 31.744 12.392 7.429 1.00 15.00 ? 102 MET A O 1 +ATOM 796 C CB . MET A 1 102 ? 31.780 10.218 4.929 1.00 14.86 ? 102 MET A CB 1 +ATOM 797 C CG . MET A 1 102 ? 32.540 9.873 3.664 1.00 16.74 ? 102 MET A CG 1 +ATOM 798 S SD . MET A 1 102 ? 31.404 9.700 2.280 1.00 21.63 ? 102 MET A SD 1 +ATOM 799 C CE . MET A 1 102 ? 30.899 11.439 2.077 1.00 19.14 ? 102 MET A CE 1 +ATOM 800 N N . VAL A 1 103 ? 31.105 10.285 7.992 1.00 15.41 ? 103 VAL A N 1 +ATOM 801 C CA . VAL A 1 103 ? 30.226 10.696 9.068 1.00 13.88 ? 103 VAL A CA 1 +ATOM 802 C C . VAL A 1 103 ? 31.032 11.364 10.206 1.00 17.54 ? 103 VAL A C 1 +ATOM 803 O O . VAL A 1 103 ? 30.641 12.373 10.791 1.00 17.04 ? 103 VAL A O 1 +ATOM 804 C CB . VAL A 1 103 ? 29.359 9.503 9.551 1.00 15.38 ? 103 VAL A CB 1 +ATOM 805 C CG1 . VAL A 1 103 ? 28.558 9.903 10.792 1.00 12.17 ? 103 VAL A CG1 1 +ATOM 806 C CG2 . VAL A 1 103 ? 28.356 9.172 8.446 1.00 11.59 ? 103 VAL A CG2 1 +ATOM 807 N N . PHE A 1 104 ? 32.177 10.802 10.532 1.00 9.88 ? 104 PHE A N 1 +ATOM 808 C CA . PHE A 1 104 ? 33.019 11.360 11.535 1.00 11.84 ? 104 PHE A CA 1 +ATOM 809 C C . PHE A 1 104 ? 33.438 12.787 11.139 1.00 15.55 ? 104 PHE A C 1 +ATOM 810 O O . PHE A 1 104 ? 33.451 13.686 11.902 1.00 12.88 ? 104 PHE A O 1 +ATOM 811 C CB . PHE A 1 104 ? 34.269 10.483 11.562 1.00 10.22 ? 104 PHE A CB 1 +ATOM 812 C CG . PHE A 1 104 ? 35.212 10.890 12.637 1.00 14.73 ? 104 PHE A CG 1 +ATOM 813 C CD1 . PHE A 1 104 ? 36.213 11.837 12.414 1.00 11.68 ? 104 PHE A CD1 1 +ATOM 814 C CD2 . PHE A 1 104 ? 35.169 10.234 13.874 1.00 15.23 ? 104 PHE A CD2 1 +ATOM 815 C CE1 . PHE A 1 104 ? 37.120 12.171 13.435 1.00 18.47 ? 104 PHE A CE1 1 +ATOM 816 C CE2 . PHE A 1 104 ? 36.081 10.527 14.889 1.00 13.07 ? 104 PHE A CE2 1 +ATOM 817 C CZ . PHE A 1 104 ? 37.059 11.506 14.662 1.00 14.11 ? 104 PHE A CZ 1 +ATOM 818 N N . GLN A 1 105 ? 33.802 12.995 9.901 1.00 8.41 ? 105 GLN A N 1 +ATOM 819 C CA . GLN A 1 105 ? 34.286 14.294 9.408 1.00 17.64 ? 105 GLN A CA 1 +ATOM 820 C C . GLN A 1 105 ? 33.152 15.296 9.167 1.00 20.20 ? 105 GLN A C 1 +ATOM 821 O O . GLN A 1 105 ? 33.217 16.443 9.521 1.00 17.87 ? 105 GLN A O 1 +ATOM 822 C CB . GLN A 1 105 ? 35.022 14.103 8.054 1.00 14.75 ? 105 GLN A CB 1 +ATOM 823 C CG . GLN A 1 105 ? 35.642 15.416 7.523 1.00 16.70 ? 105 GLN A CG 1 +ATOM 824 C CD . GLN A 1 105 ? 36.221 15.328 6.110 1.00 19.62 ? 105 GLN A CD 1 +ATOM 825 O OE1 . GLN A 1 105 ? 36.231 14.263 5.464 1.00 18.96 ? 105 GLN A OE1 1 +ATOM 826 N NE2 . GLN A 1 105 ? 36.722 16.484 5.620 1.00 24.10 ? 105 GLN A NE2 1 +ATOM 827 N N . MET A 1 106 ? 32.078 14.870 8.514 1.00 17.42 ? 106 MET A N 1 +ATOM 828 C CA . MET A 1 106 ? 31.051 15.810 8.173 1.00 16.82 ? 106 MET A CA 1 +ATOM 829 C C . MET A 1 106 ? 29.734 15.739 8.878 1.00 30.80 ? 106 MET A C 1 +ATOM 830 O O . MET A 1 106 ? 28.854 16.547 8.629 1.00 25.70 ? 106 MET A O 1 +ATOM 831 C CB . MET A 1 106 ? 31.010 16.029 6.661 1.00 17.30 ? 106 MET A CB 1 +ATOM 832 C CG . MET A 1 106 ? 30.343 15.037 5.762 1.00 29.43 ? 106 MET A CG 1 +ATOM 833 S SD . MET A 1 106 ? 30.957 15.287 4.053 1.00 39.67 ? 106 MET A SD 1 +ATOM 834 C CE . MET A 1 106 ? 32.569 14.498 4.196 1.00 45.52 ? 106 MET A CE 1 +ATOM 835 N N . GLY A 1 107 ? 29.589 14.798 9.793 1.00 17.30 ? 107 GLY A N 1 +ATOM 836 C CA . GLY A 1 107 ? 28.318 14.649 10.495 1.00 14.34 ? 107 GLY A CA 1 +ATOM 837 C C . GLY A 1 107 ? 27.275 13.920 9.640 1.00 21.12 ? 107 GLY A C 1 +ATOM 838 O O . GLY A 1 107 ? 27.309 13.904 8.406 1.00 23.39 ? 107 GLY A O 1 +ATOM 839 N N . GLU A 1 108 ? 26.350 13.309 10.359 1.00 24.85 ? 108 GLU A N 1 +ATOM 840 C CA . GLU A 1 108 ? 25.236 12.512 9.860 1.00 25.14 ? 108 GLU A CA 1 +ATOM 841 C C . GLU A 1 108 ? 24.454 13.261 8.783 1.00 30.83 ? 108 GLU A C 1 +ATOM 842 O O . GLU A 1 108 ? 24.209 12.781 7.670 1.00 29.09 ? 108 GLU A O 1 +ATOM 843 C CB . GLU A 1 108 ? 24.367 12.196 11.099 1.00 25.53 ? 108 GLU A CB 1 +ATOM 844 C CG . GLU A 1 108 ? 23.536 10.936 11.064 1.00 45.97 ? 108 GLU A CG 1 +ATOM 845 C CD . GLU A 1 108 ? 22.543 10.909 12.203 1.00 65.77 ? 108 GLU A CD 1 +ATOM 846 O OE1 . GLU A 1 108 ? 21.330 10.884 12.046 1.00 67.05 ? 108 GLU A OE1 1 +ATOM 847 O OE2 . GLU A 1 108 ? 23.118 10.922 13.382 1.00 86.85 ? 108 GLU A OE2 1 +ATOM 848 N N . THR A 1 109 ? 24.085 14.476 9.139 1.00 36.27 ? 109 THR A N 1 +ATOM 849 C CA . THR A 1 109 ? 23.318 15.335 8.284 1.00 25.47 ? 109 THR A CA 1 +ATOM 850 C C . THR A 1 109 ? 24.009 15.627 6.999 1.00 31.57 ? 109 THR A C 1 +ATOM 851 O O . THR A 1 109 ? 23.407 15.598 5.941 1.00 27.31 ? 109 THR A O 1 +ATOM 852 C CB . THR A 1 109 ? 22.973 16.647 9.004 1.00 27.75 ? 109 THR A CB 1 +ATOM 853 O OG1 . THR A 1 109 ? 22.434 16.284 10.251 1.00 44.10 ? 109 THR A OG1 1 +ATOM 854 C CG2 . THR A 1 109 ? 21.893 17.357 8.194 1.00 36.90 ? 109 THR A CG2 1 +ATOM 855 N N . GLY A 1 110 ? 25.288 15.930 7.105 1.00 26.39 ? 110 GLY A N 1 +ATOM 856 C CA . GLY A 1 110 ? 26.051 16.237 5.923 1.00 23.13 ? 110 GLY A CA 1 +ATOM 857 C C . GLY A 1 110 ? 26.079 15.065 4.981 1.00 26.13 ? 110 GLY A C 1 +ATOM 858 O O . GLY A 1 110 ? 25.811 15.211 3.791 1.00 26.04 ? 110 GLY A O 1 +ATOM 859 N N . VAL A 1 111 ? 26.420 13.891 5.527 1.00 23.22 ? 111 VAL A N 1 +ATOM 860 C CA . VAL A 1 111 ? 26.519 12.716 4.695 1.00 21.28 ? 111 VAL A CA 1 +ATOM 861 C C . VAL A 1 111 ? 25.159 12.347 4.083 1.00 27.68 ? 111 VAL A C 1 +ATOM 862 O O . VAL A 1 111 ? 25.058 12.051 2.868 1.00 15.73 ? 111 VAL A O 1 +ATOM 863 C CB . VAL A 1 111 ? 27.176 11.568 5.440 1.00 22.36 ? 111 VAL A CB 1 +ATOM 864 C CG1 . VAL A 1 111 ? 27.290 10.340 4.512 1.00 14.99 ? 111 VAL A CG1 1 +ATOM 865 C CG2 . VAL A 1 111 ? 28.565 12.031 5.896 1.00 14.67 ? 111 VAL A CG2 1 +ATOM 866 N N . ALA A 1 112 ? 24.103 12.421 4.925 1.00 22.69 ? 112 ALA A N 1 +ATOM 867 C CA . ALA A 1 112 ? 22.755 12.102 4.427 1.00 23.72 ? 112 ALA A CA 1 +ATOM 868 C C . ALA A 1 112 ? 22.366 12.972 3.216 1.00 29.82 ? 112 ALA A C 1 +ATOM 869 O O . ALA A 1 112 ? 21.519 12.548 2.413 1.00 30.24 ? 112 ALA A O 1 +ATOM 870 C CB . ALA A 1 112 ? 21.702 12.041 5.535 1.00 21.74 ? 112 ALA A CB 1 +ATOM 871 N N . GLY A 1 113 ? 23.038 14.155 3.049 1.00 17.98 ? 113 GLY A N 1 +ATOM 872 C CA . GLY A 1 113 ? 22.796 15.014 1.924 1.00 25.20 ? 113 GLY A CA 1 +ATOM 873 C C . GLY A 1 113 ? 23.327 14.510 0.583 1.00 42.63 ? 113 GLY A C 1 +ATOM 874 O O . GLY A 1 113 ? 22.969 15.037 -0.470 1.00 32.25 ? 113 GLY A O 1 +ATOM 875 N N . PHE A 1 114 ? 24.197 13.509 0.588 1.00 24.31 ? 114 PHE A N 1 +ATOM 876 C CA . PHE A 1 114 ? 24.749 13.002 -0.671 1.00 17.04 ? 114 PHE A CA 1 +ATOM 877 C C . PHE A 1 114 ? 23.814 11.913 -1.249 1.00 20.04 ? 114 PHE A C 1 +ATOM 878 O O . PHE A 1 114 ? 24.202 10.784 -1.512 1.00 19.67 ? 114 PHE A O 1 +ATOM 879 C CB . PHE A 1 114 ? 26.159 12.392 -0.441 1.00 16.24 ? 114 PHE A CB 1 +ATOM 880 C CG . PHE A 1 114 ? 27.296 13.388 -0.159 1.00 19.86 ? 114 PHE A CG 1 +ATOM 881 C CD1 . PHE A 1 114 ? 28.417 13.397 -0.969 1.00 26.14 ? 114 PHE A CD1 1 +ATOM 882 C CD2 . PHE A 1 114 ? 27.235 14.309 0.891 1.00 30.84 ? 114 PHE A CD2 1 +ATOM 883 C CE1 . PHE A 1 114 ? 29.459 14.289 -0.778 1.00 36.13 ? 114 PHE A CE1 1 +ATOM 884 C CE2 . PHE A 1 114 ? 28.265 15.199 1.119 1.00 25.28 ? 114 PHE A CE2 1 +ATOM 885 C CZ . PHE A 1 114 ? 29.372 15.203 0.269 1.00 20.15 ? 114 PHE A CZ 1 +ATOM 886 N N . THR A 1 115 ? 22.574 12.300 -1.478 1.00 19.86 ? 115 THR A N 1 +ATOM 887 C CA . THR A 1 115 ? 21.493 11.455 -1.951 1.00 15.88 ? 115 THR A CA 1 +ATOM 888 C C . THR A 1 115 ? 21.849 10.506 -3.067 1.00 23.25 ? 115 THR A C 1 +ATOM 889 O O . THR A 1 115 ? 21.635 9.306 -2.985 1.00 19.73 ? 115 THR A O 1 +ATOM 890 C CB . THR A 1 115 ? 20.272 12.354 -2.322 1.00 32.46 ? 115 THR A CB 1 +ATOM 891 O OG1 . THR A 1 115 ? 19.914 13.142 -1.210 1.00 32.47 ? 115 THR A OG1 1 +ATOM 892 C CG2 . THR A 1 115 ? 19.102 11.474 -2.646 1.00 38.36 ? 115 THR A CG2 1 +ATOM 893 N N . ASN A 1 116 ? 22.367 11.070 -4.141 1.00 14.23 ? 116 ASN A N 1 +ATOM 894 C CA . ASN A 1 116 ? 22.704 10.324 -5.351 1.00 20.53 ? 116 ASN A CA 1 +ATOM 895 C C . ASN A 1 116 ? 23.822 9.298 -5.175 1.00 23.30 ? 116 ASN A C 1 +ATOM 896 O O . ASN A 1 116 ? 23.750 8.165 -5.662 1.00 18.63 ? 116 ASN A O 1 +ATOM 897 C CB . ASN A 1 116 ? 22.888 11.287 -6.567 1.00 21.09 ? 116 ASN A CB 1 +ATOM 898 C CG . ASN A 1 116 ? 21.647 12.178 -6.764 1.00 32.84 ? 116 ASN A CG 1 +ATOM 899 O OD1 . ASN A 1 116 ? 20.494 11.723 -6.558 1.00 42.74 ? 116 ASN A OD1 1 +ATOM 900 N ND2 . ASN A 1 116 ? 21.853 13.468 -7.088 1.00 20.58 ? 116 ASN A ND2 1 +ATOM 901 N N . SER A 1 117 ? 24.875 9.716 -4.472 1.00 20.04 ? 117 SER A N 1 +ATOM 902 C CA . SER A 1 117 ? 26.028 8.858 -4.173 1.00 21.51 ? 117 SER A CA 1 +ATOM 903 C C . SER A 1 117 ? 25.601 7.691 -3.290 1.00 12.95 ? 117 SER A C 1 +ATOM 904 O O . SER A 1 117 ? 26.064 6.591 -3.475 1.00 15.96 ? 117 SER A O 1 +ATOM 905 C CB . SER A 1 117 ? 27.053 9.597 -3.359 1.00 16.39 ? 117 SER A CB 1 +ATOM 906 O OG . SER A 1 117 ? 27.645 10.620 -4.089 1.00 28.30 ? 117 SER A OG 1 +ATOM 907 N N . LEU A 1 118 ? 24.760 7.980 -2.276 1.00 17.54 ? 118 LEU A N 1 +ATOM 908 C CA . LEU A 1 118 ? 24.267 6.943 -1.372 1.00 20.73 ? 118 LEU A CA 1 +ATOM 909 C C . LEU A 1 118 ? 23.503 5.879 -2.179 1.00 25.53 ? 118 LEU A C 1 +ATOM 910 O O . LEU A 1 118 ? 23.650 4.676 -1.973 1.00 18.44 ? 118 LEU A O 1 +ATOM 911 C CB . LEU A 1 118 ? 23.411 7.466 -0.179 1.00 17.88 ? 118 LEU A CB 1 +ATOM 912 C CG . LEU A 1 118 ? 24.164 8.379 0.824 1.00 17.34 ? 118 LEU A CG 1 +ATOM 913 C CD1 . LEU A 1 118 ? 23.237 8.889 1.917 1.00 19.55 ? 118 LEU A CD1 1 +ATOM 914 C CD2 . LEU A 1 118 ? 25.356 7.702 1.455 1.00 14.88 ? 118 LEU A CD2 1 +ATOM 915 N N . ARG A 1 119 ? 22.694 6.339 -3.124 1.00 16.54 ? 119 ARG A N 1 +ATOM 916 C CA . ARG A 1 119 ? 21.897 5.412 -3.970 1.00 17.09 ? 119 ARG A CA 1 +ATOM 917 C C . ARG A 1 119 ? 22.821 4.520 -4.757 1.00 24.16 ? 119 ARG A C 1 +ATOM 918 O O . ARG A 1 119 ? 22.628 3.328 -4.859 1.00 19.00 ? 119 ARG A O 1 +ATOM 919 C CB . ARG A 1 119 ? 21.057 6.241 -4.947 1.00 23.11 ? 119 ARG A CB 1 +ATOM 920 C CG . ARG A 1 119 ? 19.659 5.777 -5.258 1.00 65.00 ? 119 ARG A CG 1 +ATOM 921 C CD . ARG A 1 119 ? 19.074 6.682 -6.329 1.00 64.29 ? 119 ARG A CD 1 +ATOM 922 N NE . ARG A 1 119 ? 19.890 6.649 -7.551 1.00 84.43 ? 119 ARG A NE 1 +ATOM 923 C CZ . ARG A 1 119 ? 20.640 7.673 -7.984 1.00 81.42 ? 119 ARG A CZ 1 +ATOM 924 N NH1 . ARG A 1 119 ? 20.678 8.828 -7.321 1.00 74.56 ? 119 ARG A NH1 1 +ATOM 925 N NH2 . ARG A 1 119 ? 21.358 7.545 -9.109 1.00 81.05 ? 119 ARG A NH2 1 +ATOM 926 N N . MET A 1 120 ? 23.852 5.134 -5.313 1.00 16.02 ? 120 MET A N 1 +ATOM 927 C CA . MET A 1 120 ? 24.814 4.403 -6.123 1.00 17.57 ? 120 MET A CA 1 +ATOM 928 C C . MET A 1 120 ? 25.597 3.396 -5.289 1.00 20.97 ? 120 MET A C 1 +ATOM 929 O O . MET A 1 120 ? 25.898 2.336 -5.781 1.00 21.18 ? 120 MET A O 1 +ATOM 930 C CB . MET A 1 120 ? 25.786 5.314 -6.981 1.00 14.34 ? 120 MET A CB 1 +ATOM 931 C CG . MET A 1 120 ? 25.046 6.155 -7.999 1.00 16.56 ? 120 MET A CG 1 +ATOM 932 S SD . MET A 1 120 ? 26.131 7.443 -8.598 1.00 30.19 ? 120 MET A SD 1 +ATOM 933 C CE . MET A 1 120 ? 24.971 8.753 -9.047 1.00 28.95 ? 120 MET A CE 1 +ATOM 934 N N . LEU A 1 121 ? 25.977 3.727 -4.045 1.00 17.31 ? 121 LEU A N 1 +ATOM 935 C CA . LEU A 1 121 ? 26.725 2.749 -3.291 1.00 12.58 ? 121 LEU A CA 1 +ATOM 936 C C . LEU A 1 121 ? 25.814 1.578 -2.988 1.00 21.43 ? 121 LEU A C 1 +ATOM 937 O O . LEU A 1 121 ? 26.220 0.439 -2.992 1.00 14.58 ? 121 LEU A O 1 +ATOM 938 C CB . LEU A 1 121 ? 27.262 3.326 -1.967 1.00 16.69 ? 121 LEU A CB 1 +ATOM 939 C CG . LEU A 1 121 ? 28.318 4.427 -2.189 1.00 20.34 ? 121 LEU A CG 1 +ATOM 940 C CD1 . LEU A 1 121 ? 28.406 5.297 -0.939 1.00 21.73 ? 121 LEU A CD1 1 +ATOM 941 C CD2 . LEU A 1 121 ? 29.679 3.850 -2.567 1.00 11.00 ? 121 LEU A CD2 1 +ATOM 942 N N . GLN A 1 122 ? 24.557 1.886 -2.678 1.00 11.47 ? 122 GLN A N 1 +ATOM 943 C CA . GLN A 1 122 ? 23.596 0.866 -2.350 1.00 15.32 ? 122 GLN A CA 1 +ATOM 944 C C . GLN A 1 122 ? 23.458 -0.138 -3.486 1.00 28.33 ? 122 GLN A C 1 +ATOM 945 O O . GLN A 1 122 ? 23.353 -1.348 -3.308 1.00 29.44 ? 122 GLN A O 1 +ATOM 946 C CB . GLN A 1 122 ? 22.245 1.490 -1.949 1.00 18.29 ? 122 GLN A CB 1 +ATOM 947 C CG . GLN A 1 122 ? 21.811 0.798 -0.675 1.00 55.60 ? 122 GLN A CG 1 +ATOM 948 C CD . GLN A 1 122 ? 20.393 1.033 -0.298 1.00 67.59 ? 122 GLN A CD 1 +ATOM 949 O OE1 . GLN A 1 122 ? 20.012 2.181 -0.038 1.00 54.23 ? 122 GLN A OE1 1 +ATOM 950 N NE2 . GLN A 1 122 ? 19.644 -0.070 -0.177 1.00 58.00 ? 122 GLN A NE2 1 +ATOM 951 N N . GLN A 1 123 ? 23.496 0.401 -4.683 1.00 16.40 ? 123 GLN A N 1 +ATOM 952 C CA . GLN A 1 123 ? 23.348 -0.376 -5.878 1.00 17.62 ? 123 GLN A CA 1 +ATOM 953 C C . GLN A 1 123 ? 24.631 -0.983 -6.286 1.00 31.95 ? 123 GLN A C 1 +ATOM 954 O O . GLN A 1 123 ? 24.626 -1.674 -7.304 1.00 24.42 ? 123 GLN A O 1 +ATOM 955 C CB . GLN A 1 123 ? 22.825 0.466 -7.058 1.00 25.68 ? 123 GLN A CB 1 +ATOM 956 C CG . GLN A 1 123 ? 21.376 0.982 -6.880 1.00 24.69 ? 123 GLN A CG 1 +ATOM 957 C CD . GLN A 1 123 ? 20.954 1.900 -8.035 1.00 30.49 ? 123 GLN A CD 1 +ATOM 958 O OE1 . GLN A 1 123 ? 20.936 1.477 -9.193 1.00 66.60 ? 123 GLN A OE1 1 +ATOM 959 N NE2 . GLN A 1 123 ? 20.638 3.158 -7.735 1.00 61.99 ? 123 GLN A NE2 1 +ATOM 960 N N . LYS A 1 124 ? 25.716 -0.730 -5.516 1.00 15.11 ? 124 LYS A N 1 +ATOM 961 C CA . LYS A 1 124 ? 27.008 -1.317 -5.865 1.00 10.51 ? 124 LYS A CA 1 +ATOM 962 C C . LYS A 1 124 ? 27.585 -0.851 -7.205 1.00 14.78 ? 124 LYS A C 1 +ATOM 963 O O . LYS A 1 124 ? 28.295 -1.588 -7.862 1.00 19.73 ? 124 LYS A O 1 +ATOM 964 C CB . LYS A 1 124 ? 27.027 -2.839 -5.728 1.00 17.13 ? 124 LYS A CB 1 +ATOM 965 C CG . LYS A 1 124 ? 26.526 -3.270 -4.341 1.00 16.95 ? 124 LYS A CG 1 +ATOM 966 C CD . LYS A 1 124 ? 27.015 -4.663 -3.876 1.00 14.40 ? 124 LYS A CD 1 +ATOM 967 C CE . LYS A 1 124 ? 26.410 -5.082 -2.541 1.00 18.12 ? 124 LYS A CE 1 +ATOM 968 N NZ . LYS A 1 124 ? 27.154 -4.561 -1.411 1.00 17.42 ? 124 LYS A NZ 1 +ATOM 969 N N . ARG A 1 125 ? 27.349 0.431 -7.583 1.00 14.67 ? 125 ARG A N 1 +ATOM 970 C CA . ARG A 1 125 ? 27.905 0.994 -8.805 1.00 16.38 ? 125 ARG A CA 1 +ATOM 971 C C . ARG A 1 125 ? 29.071 1.856 -8.372 1.00 26.92 ? 125 ARG A C 1 +ATOM 972 O O . ARG A 1 125 ? 28.937 3.076 -8.213 1.00 17.90 ? 125 ARG A O 1 +ATOM 973 C CB . ARG A 1 125 ? 26.834 1.806 -9.496 1.00 12.00 ? 125 ARG A CB 1 +ATOM 974 C CG . ARG A 1 125 ? 25.696 0.900 -9.861 1.00 17.96 ? 125 ARG A CG 1 +ATOM 975 C CD . ARG A 1 125 ? 24.517 1.729 -10.252 1.00 30.31 ? 125 ARG A CD 1 +ATOM 976 N NE . ARG A 1 125 ? 23.490 0.932 -10.855 1.00 71.19 ? 125 ARG A NE 1 +ATOM 977 C CZ . ARG A 1 125 ? 22.972 1.206 -12.032 1.00 86.31 ? 125 ARG A CZ 1 +ATOM 978 N NH1 . ARG A 1 125 ? 23.378 2.251 -12.749 1.00 70.57 ? 125 ARG A NH1 1 +ATOM 979 N NH2 . ARG A 1 125 ? 22.018 0.406 -12.501 1.00 50.88 ? 125 ARG A NH2 1 +ATOM 980 N N . TRP A 1 126 ? 30.195 1.157 -8.112 1.00 18.85 ? 126 TRP A N 1 +ATOM 981 C CA . TRP A 1 126 ? 31.412 1.745 -7.553 1.00 18.86 ? 126 TRP A CA 1 +ATOM 982 C C . TRP A 1 126 ? 32.035 2.887 -8.312 1.00 17.58 ? 126 TRP A C 1 +ATOM 983 O O . TRP A 1 126 ? 32.326 3.894 -7.741 1.00 17.03 ? 126 TRP A O 1 +ATOM 984 C CB . TRP A 1 126 ? 32.443 0.685 -7.095 1.00 18.04 ? 126 TRP A CB 1 +ATOM 985 C CG . TRP A 1 126 ? 31.815 -0.518 -6.400 1.00 14.12 ? 126 TRP A CG 1 +ATOM 986 C CD1 . TRP A 1 126 ? 31.985 -1.824 -6.759 1.00 14.40 ? 126 TRP A CD1 1 +ATOM 987 C CD2 . TRP A 1 126 ? 31.004 -0.523 -5.208 1.00 18.20 ? 126 TRP A CD2 1 +ATOM 988 N NE1 . TRP A 1 126 ? 31.337 -2.637 -5.885 1.00 17.87 ? 126 TRP A NE1 1 +ATOM 989 C CE2 . TRP A 1 126 ? 30.722 -1.874 -4.901 1.00 17.85 ? 126 TRP A CE2 1 +ATOM 990 C CE3 . TRP A 1 126 ? 30.510 0.475 -4.375 1.00 12.54 ? 126 TRP A CE3 1 +ATOM 991 C CZ2 . TRP A 1 126 ? 29.960 -2.241 -3.779 1.00 13.54 ? 126 TRP A CZ2 1 +ATOM 992 C CZ3 . TRP A 1 126 ? 29.757 0.103 -3.277 1.00 11.48 ? 126 TRP A CZ3 1 +ATOM 993 C CH2 . TRP A 1 126 ? 29.469 -1.248 -2.988 1.00 19.57 ? 126 TRP A CH2 1 +ATOM 994 N N . ASP A 1 127 ? 32.216 2.709 -9.578 1.00 17.95 ? 127 ASP A N 1 +ATOM 995 C CA . ASP A 1 127 ? 32.779 3.725 -10.433 1.00 18.94 ? 127 ASP A CA 1 +ATOM 996 C C . ASP A 1 127 ? 31.909 4.936 -10.525 1.00 18.48 ? 127 ASP A C 1 +ATOM 997 O O . ASP A 1 127 ? 32.397 6.068 -10.392 1.00 24.77 ? 127 ASP A O 1 +ATOM 998 C CB . ASP A 1 127 ? 33.082 3.163 -11.838 1.00 19.18 ? 127 ASP A CB 1 +ATOM 999 C CG . ASP A 1 127 ? 34.364 2.330 -11.786 1.00 23.78 ? 127 ASP A CG 1 +ATOM 1000 O OD1 . ASP A 1 127 ? 34.574 1.491 -10.929 1.00 51.90 ? 127 ASP A OD1 1 +ATOM 1001 O OD2 . ASP A 1 127 ? 35.272 2.705 -12.652 1.00 76.90 ? 127 ASP A OD2 1 +ATOM 1002 N N . GLU A 1 128 ? 30.601 4.726 -10.697 1.00 19.23 ? 128 GLU A N 1 +ATOM 1003 C CA . GLU A 1 128 ? 29.686 5.849 -10.811 1.00 17.73 ? 128 GLU A CA 1 +ATOM 1004 C C . GLU A 1 128 ? 29.653 6.620 -9.531 1.00 25.10 ? 128 GLU A C 1 +ATOM 1005 O O . GLU A 1 128 ? 29.647 7.844 -9.504 1.00 19.92 ? 128 GLU A O 1 +ATOM 1006 C CB . GLU A 1 128 ? 28.272 5.339 -11.159 1.00 28.35 ? 128 GLU A CB 1 +ATOM 1007 C CG . GLU A 1 128 ? 28.233 4.548 -12.488 1.00 33.02 ? 128 GLU A CG 1 +ATOM 1008 C CD . GLU A 1 128 ? 28.368 3.031 -12.418 1.00 78.53 ? 128 GLU A CD 1 +ATOM 1009 O OE1 . GLU A 1 128 ? 29.273 2.385 -11.834 1.00 34.88 ? 128 GLU A OE1 1 +ATOM 1010 O OE2 . GLU A 1 128 ? 27.459 2.475 -13.182 1.00 62.69 ? 128 GLU A OE2 1 +ATOM 1011 N N . ALA A 1 129 ? 29.596 5.880 -8.442 1.00 16.01 ? 129 ALA A N 1 +ATOM 1012 C CA . ALA A 1 129 ? 29.598 6.565 -7.152 1.00 18.14 ? 129 ALA A CA 1 +ATOM 1013 C C . ALA A 1 129 ? 30.898 7.396 -6.897 1.00 12.16 ? 129 ALA A C 1 +ATOM 1014 O O . ALA A 1 129 ? 30.819 8.459 -6.314 1.00 18.77 ? 129 ALA A O 1 +ATOM 1015 C CB . ALA A 1 129 ? 29.454 5.566 -6.010 1.00 16.76 ? 129 ALA A CB 1 +ATOM 1016 N N . ALA A 1 130 ? 32.084 6.862 -7.238 1.00 11.84 ? 130 ALA A N 1 +ATOM 1017 C CA . ALA A 1 130 ? 33.354 7.558 -7.022 1.00 17.56 ? 130 ALA A CA 1 +ATOM 1018 C C . ALA A 1 130 ? 33.348 8.896 -7.768 1.00 23.20 ? 130 ALA A C 1 +ATOM 1019 O O . ALA A 1 130 ? 33.747 9.932 -7.262 1.00 19.93 ? 130 ALA A O 1 +ATOM 1020 C CB . ALA A 1 130 ? 34.528 6.682 -7.485 1.00 16.57 ? 130 ALA A CB 1 +ATOM 1021 N N . VAL A 1 131 ? 32.867 8.866 -9.001 1.00 21.14 ? 131 VAL A N 1 +ATOM 1022 C CA . VAL A 1 131 ? 32.783 10.066 -9.824 1.00 24.84 ? 131 VAL A CA 1 +ATOM 1023 C C . VAL A 1 131 ? 31.807 11.082 -9.196 1.00 23.61 ? 131 VAL A C 1 +ATOM 1024 O O . VAL A 1 131 ? 32.112 12.260 -9.013 1.00 26.22 ? 131 VAL A O 1 +ATOM 1025 C CB . VAL A 1 131 ? 32.373 9.693 -11.245 1.00 20.47 ? 131 VAL A CB 1 +ATOM 1026 C CG1 . VAL A 1 131 ? 31.825 10.904 -11.977 1.00 24.52 ? 131 VAL A CG1 1 +ATOM 1027 C CG2 . VAL A 1 131 ? 33.535 9.049 -11.990 1.00 19.07 ? 131 VAL A CG2 1 +ATOM 1028 N N . ASN A 1 132 ? 30.618 10.615 -8.779 1.00 17.17 ? 132 ASN A N 1 +ATOM 1029 C CA . ASN A 1 132 ? 29.649 11.519 -8.164 1.00 12.32 ? 132 ASN A CA 1 +ATOM 1030 C C . ASN A 1 132 ? 30.160 12.163 -6.859 1.00 16.65 ? 132 ASN A C 1 +ATOM 1031 O O . ASN A 1 132 ? 29.934 13.340 -6.570 1.00 18.39 ? 132 ASN A O 1 +ATOM 1032 C CB . ASN A 1 132 ? 28.313 10.758 -7.897 1.00 14.82 ? 132 ASN A CB 1 +ATOM 1033 C CG . ASN A 1 132 ? 27.183 11.709 -7.530 1.00 17.90 ? 132 ASN A CG 1 +ATOM 1034 O OD1 . ASN A 1 132 ? 26.820 11.898 -6.357 1.00 19.02 ? 132 ASN A OD1 1 +ATOM 1035 N ND2 . ASN A 1 132 ? 26.625 12.340 -8.546 1.00 17.48 ? 132 ASN A ND2 1 +ATOM 1036 N N . LEU A 1 133 ? 30.796 11.343 -6.018 1.00 17.99 ? 133 LEU A N 1 +ATOM 1037 C CA . LEU A 1 133 ? 31.287 11.820 -4.727 1.00 13.99 ? 133 LEU A CA 1 +ATOM 1038 C C . LEU A 1 133 ? 32.287 12.981 -4.900 1.00 18.32 ? 133 LEU A C 1 +ATOM 1039 O O . LEU A 1 133 ? 32.417 13.829 -4.003 1.00 21.23 ? 133 LEU A O 1 +ATOM 1040 C CB . LEU A 1 133 ? 31.995 10.662 -3.931 1.00 14.10 ? 133 LEU A CB 1 +ATOM 1041 C CG . LEU A 1 133 ? 31.075 9.661 -3.160 1.00 13.98 ? 133 LEU A CG 1 +ATOM 1042 C CD1 . LEU A 1 133 ? 31.857 8.369 -2.778 1.00 16.02 ? 133 LEU A CD1 1 +ATOM 1043 C CD2 . LEU A 1 133 ? 30.552 10.349 -1.916 1.00 15.98 ? 133 LEU A CD2 1 +ATOM 1044 N N . ALA A 1 134 ? 33.032 12.975 -6.049 1.00 17.14 ? 134 ALA A N 1 +ATOM 1045 C CA . ALA A 1 134 ? 34.095 13.953 -6.338 1.00 17.57 ? 134 ALA A CA 1 +ATOM 1046 C C . ALA A 1 134 ? 33.564 15.323 -6.712 1.00 22.09 ? 134 ALA A C 1 +ATOM 1047 O O . ALA A 1 134 ? 34.294 16.323 -6.665 1.00 22.19 ? 134 ALA A O 1 +ATOM 1048 C CB . ALA A 1 134 ? 35.134 13.376 -7.299 1.00 11.92 ? 134 ALA A CB 1 +ATOM 1049 N N . LYS A 1 135 ? 32.251 15.368 -7.022 1.00 14.06 ? 135 LYS A N 1 +ATOM 1050 C CA . LYS A 1 135 ? 31.540 16.636 -7.348 1.00 13.89 ? 135 LYS A CA 1 +ATOM 1051 C C . LYS A 1 135 ? 30.920 17.245 -6.095 1.00 20.79 ? 135 LYS A C 1 +ATOM 1052 O O . LYS A 1 135 ? 29.681 17.295 -5.937 1.00 20.62 ? 135 LYS A O 1 +ATOM 1053 C CB . LYS A 1 135 ? 30.372 16.339 -8.240 1.00 16.69 ? 135 LYS A CB 1 +ATOM 1054 C CG . LYS A 1 135 ? 30.899 15.804 -9.525 1.00 20.98 ? 135 LYS A CG 1 +ATOM 1055 C CD . LYS A 1 135 ? 29.768 15.292 -10.383 1.00 41.19 ? 135 LYS A CD 1 +ATOM 1056 C CE . LYS A 1 135 ? 30.245 15.040 -11.794 1.00 52.56 ? 135 LYS A CE 1 +ATOM 1057 N NZ . LYS A 1 135 ? 29.589 13.865 -12.379 1.00 78.57 ? 135 LYS A NZ 1 +ATOM 1058 N N . SER A 1 136 ? 31.784 17.665 -5.193 1.00 14.39 ? 136 SER A N 1 +ATOM 1059 C CA . SER A 1 136 ? 31.324 18.165 -3.927 1.00 20.36 ? 136 SER A CA 1 +ATOM 1060 C C . SER A 1 136 ? 32.326 19.165 -3.373 1.00 15.42 ? 136 SER A C 1 +ATOM 1061 O O . SER A 1 136 ? 33.512 19.101 -3.617 1.00 17.29 ? 136 SER A O 1 +ATOM 1062 C CB . SER A 1 136 ? 31.233 16.988 -2.928 1.00 10.23 ? 136 SER A CB 1 +ATOM 1063 O OG . SER A 1 136 ? 32.559 16.403 -2.813 1.00 17.10 ? 136 SER A OG 1 +ATOM 1064 N N . ARG A 1 137 ? 31.837 20.059 -2.573 1.00 14.03 ? 137 ARG A N 1 +ATOM 1065 C CA . ARG A 1 137 ? 32.694 20.980 -1.872 1.00 16.52 ? 137 ARG A CA 1 +ATOM 1066 C C . ARG A 1 137 ? 33.762 20.169 -1.114 1.00 21.04 ? 137 ARG A C 1 +ATOM 1067 O O . ARG A 1 137 ? 34.965 20.512 -1.102 1.00 14.31 ? 137 ARG A O 1 +ATOM 1068 C CB . ARG A 1 137 ? 31.814 21.756 -0.873 1.00 12.94 ? 137 ARG A CB 1 +ATOM 1069 C CG . ARG A 1 137 ? 32.660 22.807 -0.154 1.00 18.95 ? 137 ARG A CG 1 +ATOM 1070 C CD . ARG A 1 137 ? 32.017 23.455 1.076 1.00 27.27 ? 137 ARG A CD 1 +ATOM 1071 N NE . ARG A 1 137 ? 32.828 24.583 1.590 1.00 32.80 ? 137 ARG A NE 1 +ATOM 1072 C CZ . ARG A 1 137 ? 33.741 24.366 2.528 1.00 39.47 ? 137 ARG A CZ 1 +ATOM 1073 N NH1 . ARG A 1 137 ? 33.904 23.138 3.016 1.00 37.53 ? 137 ARG A NH1 1 +ATOM 1074 N NH2 . ARG A 1 137 ? 34.499 25.355 2.987 1.00 55.35 ? 137 ARG A NH2 1 +ATOM 1075 N N . TRP A 1 138 ? 33.304 19.062 -0.463 1.00 18.54 ? 138 TRP A N 1 +ATOM 1076 C CA . TRP A 1 138 ? 34.137 18.139 0.318 1.00 12.82 ? 138 TRP A CA 1 +ATOM 1077 C C . TRP A 1 138 ? 35.450 17.763 -0.402 1.00 10.42 ? 138 TRP A C 1 +ATOM 1078 O O . TRP A 1 138 ? 36.546 17.852 0.165 1.00 16.99 ? 138 TRP A O 1 +ATOM 1079 C CB . TRP A 1 138 ? 33.334 16.858 0.629 1.00 11.52 ? 138 TRP A CB 1 +ATOM 1080 C CG . TRP A 1 138 ? 34.132 15.747 1.251 1.00 10.08 ? 138 TRP A CG 1 +ATOM 1081 C CD1 . TRP A 1 138 ? 34.746 15.778 2.477 1.00 20.06 ? 138 TRP A CD1 1 +ATOM 1082 C CD2 . TRP A 1 138 ? 34.266 14.389 0.761 1.00 10.35 ? 138 TRP A CD2 1 +ATOM 1083 N NE1 . TRP A 1 138 ? 35.308 14.537 2.746 1.00 19.84 ? 138 TRP A NE1 1 +ATOM 1084 C CE2 . TRP A 1 138 ? 34.995 13.658 1.716 1.00 20.26 ? 138 TRP A CE2 1 +ATOM 1085 C CE3 . TRP A 1 138 ? 33.761 13.739 -0.381 1.00 9.57 ? 138 TRP A CE3 1 +ATOM 1086 C CZ2 . TRP A 1 138 ? 35.308 12.304 1.542 1.00 17.99 ? 138 TRP A CZ2 1 +ATOM 1087 C CZ3 . TRP A 1 138 ? 34.078 12.406 -0.539 1.00 27.30 ? 138 TRP A CZ3 1 +ATOM 1088 C CH2 . TRP A 1 138 ? 34.839 11.695 0.420 1.00 18.46 ? 138 TRP A CH2 1 +ATOM 1089 N N . TYR A 1 139 ? 35.291 17.302 -1.671 1.00 13.00 ? 139 TYR A N 1 +ATOM 1090 C CA . TYR A 1 139 ? 36.382 16.891 -2.530 1.00 16.24 ? 139 TYR A CA 1 +ATOM 1091 C C . TYR A 1 139 ? 37.312 18.069 -2.869 1.00 29.94 ? 139 TYR A C 1 +ATOM 1092 O O . TYR A 1 139 ? 38.528 17.933 -2.959 1.00 19.08 ? 139 TYR A O 1 +ATOM 1093 C CB . TYR A 1 139 ? 35.821 16.380 -3.820 1.00 14.77 ? 139 TYR A CB 1 +ATOM 1094 C CG . TYR A 1 139 ? 36.894 15.833 -4.702 1.00 20.86 ? 139 TYR A CG 1 +ATOM 1095 C CD1 . TYR A 1 139 ? 37.387 14.542 -4.486 1.00 19.08 ? 139 TYR A CD1 1 +ATOM 1096 C CD2 . TYR A 1 139 ? 37.357 16.571 -5.795 1.00 23.46 ? 139 TYR A CD2 1 +ATOM 1097 C CE1 . TYR A 1 139 ? 38.343 13.981 -5.341 1.00 20.72 ? 139 TYR A CE1 1 +ATOM 1098 C CE2 . TYR A 1 139 ? 38.326 16.025 -6.645 1.00 28.16 ? 139 TYR A CE2 1 +ATOM 1099 C CZ . TYR A 1 139 ? 38.819 14.742 -6.410 1.00 54.89 ? 139 TYR A CZ 1 +ATOM 1100 O OH . TYR A 1 139 ? 39.754 14.214 -7.243 1.00 50.09 ? 139 TYR A OH 1 +ATOM 1101 N N . ASN A 1 140 ? 36.731 19.246 -3.070 1.00 17.44 ? 140 ASN A N 1 +ATOM 1102 C CA . ASN A 1 140 ? 37.526 20.461 -3.363 1.00 20.46 ? 140 ASN A CA 1 +ATOM 1103 C C . ASN A 1 140 ? 38.294 20.992 -2.145 1.00 14.74 ? 140 ASN A C 1 +ATOM 1104 O O . ASN A 1 140 ? 39.438 21.390 -2.205 1.00 15.39 ? 140 ASN A O 1 +ATOM 1105 C CB . ASN A 1 140 ? 36.588 21.483 -4.058 1.00 19.73 ? 140 ASN A CB 1 +ATOM 1106 C CG . ASN A 1 140 ? 36.316 21.033 -5.518 1.00 20.60 ? 140 ASN A CG 1 +ATOM 1107 O OD1 . ASN A 1 140 ? 35.223 20.523 -5.868 1.00 21.45 ? 140 ASN A OD1 1 +ATOM 1108 N ND2 . ASN A 1 140 ? 37.368 21.091 -6.339 1.00 22.64 ? 140 ASN A ND2 1 +ATOM 1109 N N . GLN A 1 141 ? 37.661 20.932 -1.013 1.00 12.14 ? 141 GLN A N 1 +ATOM 1110 C CA . GLN A 1 141 ? 38.216 21.392 0.260 1.00 17.22 ? 141 GLN A CA 1 +ATOM 1111 C C . GLN A 1 141 ? 39.225 20.486 0.957 1.00 24.55 ? 141 GLN A C 1 +ATOM 1112 O O . GLN A 1 141 ? 40.126 21.003 1.665 1.00 19.13 ? 141 GLN A O 1 +ATOM 1113 C CB . GLN A 1 141 ? 37.167 21.858 1.325 1.00 18.46 ? 141 GLN A CB 1 +ATOM 1114 C CG . GLN A 1 141 ? 36.239 23.023 0.904 1.00 43.07 ? 141 GLN A CG 1 +ATOM 1115 C CD . GLN A 1 141 ? 36.891 24.179 0.119 1.00 50.45 ? 141 GLN A CD 1 +ATOM 1116 O OE1 . GLN A 1 141 ? 36.551 24.500 -1.101 1.00 35.37 ? 141 GLN A OE1 1 +ATOM 1117 N NE2 . GLN A 1 141 ? 37.791 24.862 0.836 1.00 28.35 ? 141 GLN A NE2 1 +ATOM 1118 N N . THR A 1 142 ? 39.052 19.160 0.883 1.00 15.72 ? 142 THR A N 1 +ATOM 1119 C CA . THR A 1 142 ? 40.012 18.239 1.532 1.00 11.71 ? 142 THR A CA 1 +ATOM 1120 C C . THR A 1 142 ? 40.311 17.199 0.548 1.00 20.99 ? 142 THR A C 1 +ATOM 1121 O O . THR A 1 142 ? 39.959 16.036 0.720 1.00 18.00 ? 142 THR A O 1 +ATOM 1122 C CB . THR A 1 142 ? 39.456 17.581 2.805 1.00 19.08 ? 142 THR A CB 1 +ATOM 1123 O OG1 . THR A 1 142 ? 38.075 17.302 2.634 1.00 19.83 ? 142 THR A OG1 1 +ATOM 1124 C CG2 . THR A 1 142 ? 39.630 18.570 3.939 1.00 17.04 ? 142 THR A CG2 1 +ATOM 1125 N N . ALA A 1 143 ? 40.923 17.631 -0.518 1.00 12.20 ? 143 ALA A N 1 +ATOM 1126 C CA . ALA A 1 143 ? 41.172 16.720 -1.633 1.00 16.47 ? 143 ALA A CA 1 +ATOM 1127 C C . ALA A 1 143 ? 41.958 15.428 -1.369 1.00 21.88 ? 143 ALA A C 1 +ATOM 1128 O O . ALA A 1 143 ? 41.584 14.360 -1.884 1.00 16.53 ? 143 ALA A O 1 +ATOM 1129 C CB . ALA A 1 143 ? 41.732 17.437 -2.861 1.00 23.55 ? 143 ALA A CB 1 +ATOM 1130 N N . ASN A 1 144 ? 43.070 15.467 -0.626 1.00 10.74 ? 144 ASN A N 1 +ATOM 1131 C CA . ASN A 1 144 ? 43.845 14.195 -0.507 1.00 14.52 ? 144 ASN A CA 1 +ATOM 1132 C C . ASN A 1 144 ? 43.095 13.159 0.343 1.00 18.50 ? 144 ASN A C 1 +ATOM 1133 O O . ASN A 1 144 ? 43.063 11.982 0.059 1.00 14.77 ? 144 ASN A O 1 +ATOM 1134 C CB . ASN A 1 144 ? 45.264 14.482 0.038 1.00 15.94 ? 144 ASN A CB 1 +ATOM 1135 C CG . ASN A 1 144 ? 46.148 15.278 -0.991 1.00 25.89 ? 144 ASN A CG 1 +ATOM 1136 O OD1 . ASN A 1 144 ? 47.020 16.057 -0.610 1.00 36.72 ? 144 ASN A OD1 1 +ATOM 1137 N ND2 . ASN A 1 144 ? 45.962 15.049 -2.298 1.00 31.58 ? 144 ASN A ND2 1 +ATOM 1138 N N . ARG A 1 145 ? 42.431 13.664 1.382 1.00 12.56 ? 145 ARG A N 1 +ATOM 1139 C CA . ARG A 1 145 ? 41.606 12.829 2.233 1.00 19.33 ? 145 ARG A CA 1 +ATOM 1140 C C . ARG A 1 145 ? 40.373 12.269 1.471 1.00 14.17 ? 145 ARG A C 1 +ATOM 1141 O O . ARG A 1 145 ? 40.086 11.044 1.525 1.00 17.27 ? 145 ARG A O 1 +ATOM 1142 C CB . ARG A 1 145 ? 41.154 13.524 3.500 1.00 21.46 ? 145 ARG A CB 1 +ATOM 1143 C CG . ARG A 1 145 ? 40.142 12.634 4.211 1.00 21.48 ? 145 ARG A CG 1 +ATOM 1144 C CD . ARG A 1 145 ? 39.475 13.330 5.342 1.00 25.39 ? 145 ARG A CD 1 +ATOM 1145 N NE . ARG A 1 145 ? 38.802 12.424 6.255 1.00 22.77 ? 145 ARG A NE 1 +ATOM 1146 C CZ . ARG A 1 145 ? 38.708 12.795 7.523 1.00 21.20 ? 145 ARG A CZ 1 +ATOM 1147 N NH1 . ARG A 1 145 ? 39.254 13.979 7.884 1.00 15.09 ? 145 ARG A NH1 1 +ATOM 1148 N NH2 . ARG A 1 145 ? 38.065 12.016 8.416 1.00 13.99 ? 145 ARG A NH2 1 +ATOM 1149 N N . ALA A 1 146 ? 39.616 13.172 0.790 1.00 13.37 ? 146 ALA A N 1 +ATOM 1150 C CA . ALA A 1 146 ? 38.475 12.760 0.012 1.00 15.80 ? 146 ALA A CA 1 +ATOM 1151 C C . ALA A 1 146 ? 38.937 11.655 -0.955 1.00 22.69 ? 146 ALA A C 1 +ATOM 1152 O O . ALA A 1 146 ? 38.319 10.612 -1.067 1.00 15.43 ? 146 ALA A O 1 +ATOM 1153 C CB . ALA A 1 146 ? 37.843 13.946 -0.729 1.00 11.67 ? 146 ALA A CB 1 +ATOM 1154 N N . LYS A 1 147 ? 40.074 11.847 -1.649 1.00 18.65 ? 147 LYS A N 1 +ATOM 1155 C CA . LYS A 1 147 ? 40.575 10.823 -2.601 1.00 15.31 ? 147 LYS A CA 1 +ATOM 1156 C C . LYS A 1 147 ? 40.830 9.466 -1.982 1.00 14.52 ? 147 LYS A C 1 +ATOM 1157 O O . LYS A 1 147 ? 40.564 8.416 -2.606 1.00 18.46 ? 147 LYS A O 1 +ATOM 1158 C CB . LYS A 1 147 ? 41.851 11.231 -3.268 1.00 19.12 ? 147 LYS A CB 1 +ATOM 1159 C CG . LYS A 1 147 ? 41.560 12.207 -4.364 1.00 32.20 ? 147 LYS A CG 1 +ATOM 1160 C CD . LYS A 1 147 ? 42.825 12.706 -5.006 1.00 49.02 ? 147 LYS A CD 1 +ATOM 1161 C CE . LYS A 1 147 ? 42.516 13.881 -5.887 1.00 36.54 ? 147 LYS A CE 1 +ATOM 1162 N NZ . LYS A 1 147 ? 43.685 14.738 -6.061 1.00 66.82 ? 147 LYS A NZ 1 +ATOM 1163 N N . ARG A 1 148 ? 41.337 9.487 -0.755 1.00 11.44 ? 148 ARG A N 1 +ATOM 1164 C CA . ARG A 1 148 ? 41.582 8.226 -0.071 1.00 9.47 ? 148 ARG A CA 1 +ATOM 1165 C C . ARG A 1 148 ? 40.269 7.529 0.202 1.00 13.68 ? 148 ARG A C 1 +ATOM 1166 O O . ARG A 1 148 ? 40.142 6.314 -0.046 1.00 13.50 ? 148 ARG A O 1 +ATOM 1167 C CB . ARG A 1 148 ? 42.375 8.373 1.256 1.00 11.93 ? 148 ARG A CB 1 +ATOM 1168 C CG . ARG A 1 148 ? 43.852 8.770 1.036 1.00 13.18 ? 148 ARG A CG 1 +ATOM 1169 C CD . ARG A 1 148 ? 44.638 8.558 2.277 1.00 12.35 ? 148 ARG A CD 1 +ATOM 1170 N NE . ARG A 1 148 ? 44.357 9.584 3.255 1.00 15.91 ? 148 ARG A NE 1 +ATOM 1171 C CZ . ARG A 1 148 ? 44.917 10.789 3.275 1.00 25.99 ? 148 ARG A CZ 1 +ATOM 1172 N NH1 . ARG A 1 148 ? 44.572 11.654 4.184 1.00 15.18 ? 148 ARG A NH1 1 +ATOM 1173 N NH2 . ARG A 1 148 ? 45.830 11.158 2.358 1.00 17.31 ? 148 ARG A NH2 1 +ATOM 1174 N N . VAL A 1 149 ? 39.288 8.322 0.703 1.00 12.36 ? 149 VAL A N 1 +ATOM 1175 C CA . VAL A 1 149 ? 37.967 7.753 0.996 1.00 10.37 ? 149 VAL A CA 1 +ATOM 1176 C C . VAL A 1 149 ? 37.260 7.222 -0.266 1.00 16.66 ? 149 VAL A C 1 +ATOM 1177 O O . VAL A 1 149 ? 36.762 6.093 -0.337 1.00 13.76 ? 149 VAL A O 1 +ATOM 1178 C CB . VAL A 1 149 ? 37.148 8.756 1.808 1.00 9.26 ? 149 VAL A CB 1 +ATOM 1179 C CG1 . VAL A 1 149 ? 35.708 8.215 2.030 1.00 14.65 ? 149 VAL A CG1 1 +ATOM 1180 C CG2 . VAL A 1 149 ? 37.874 9.019 3.153 1.00 9.55 ? 149 VAL A CG2 1 +ATOM 1181 N N . ILE A 1 150 ? 37.255 8.043 -1.286 1.00 11.09 ? 150 ILE A N 1 +ATOM 1182 C CA . ILE A 1 150 ? 36.715 7.704 -2.565 1.00 11.24 ? 150 ILE A CA 1 +ATOM 1183 C C . ILE A 1 150 ? 37.293 6.396 -3.087 1.00 17.31 ? 150 ILE A C 1 +ATOM 1184 O O . ILE A 1 150 ? 36.530 5.557 -3.504 1.00 20.26 ? 150 ILE A O 1 +ATOM 1185 C CB . ILE A 1 150 ? 36.759 8.838 -3.609 1.00 12.19 ? 150 ILE A CB 1 +ATOM 1186 C CG1 . ILE A 1 150 ? 35.791 9.949 -3.225 1.00 17.76 ? 150 ILE A CG1 1 +ATOM 1187 C CG2 . ILE A 1 150 ? 36.336 8.296 -4.967 1.00 22.57 ? 150 ILE A CG2 1 +ATOM 1188 C CD1 . ILE A 1 150 ? 36.035 11.297 -3.870 1.00 11.44 ? 150 ILE A CD1 1 +ATOM 1189 N N . THR A 1 151 ? 38.628 6.226 -3.102 1.00 16.80 ? 151 THR A N 1 +ATOM 1190 C CA . THR A 1 151 ? 39.307 5.001 -3.590 1.00 18.84 ? 151 THR A CA 1 +ATOM 1191 C C . THR A 1 151 ? 38.857 3.788 -2.798 1.00 13.06 ? 151 THR A C 1 +ATOM 1192 O O . THR A 1 151 ? 38.700 2.713 -3.368 1.00 15.81 ? 151 THR A O 1 +ATOM 1193 C CB . THR A 1 151 ? 40.859 5.124 -3.556 1.00 26.57 ? 151 THR A CB 1 +ATOM 1194 O OG1 . THR A 1 151 ? 41.317 6.195 -4.370 1.00 25.60 ? 151 THR A OG1 1 +ATOM 1195 C CG2 . THR A 1 151 ? 41.558 3.821 -3.919 1.00 24.52 ? 151 THR A CG2 1 +ATOM 1196 N N . THR A 1 152 ? 38.653 4.020 -1.478 1.00 12.84 ? 152 THR A N 1 +ATOM 1197 C CA . THR A 1 152 ? 38.197 2.992 -0.585 1.00 14.05 ? 152 THR A CA 1 +ATOM 1198 C C . THR A 1 152 ? 36.803 2.483 -1.032 1.00 18.94 ? 152 THR A C 1 +ATOM 1199 O O . THR A 1 152 ? 36.539 1.224 -1.106 1.00 15.47 ? 152 THR A O 1 +ATOM 1200 C CB . THR A 1 152 ? 38.290 3.453 0.910 1.00 16.01 ? 152 THR A CB 1 +ATOM 1201 O OG1 . THR A 1 152 ? 39.628 3.854 1.230 1.00 12.40 ? 152 THR A OG1 1 +ATOM 1202 C CG2 . THR A 1 152 ? 37.921 2.330 1.859 1.00 15.39 ? 152 THR A CG2 1 +ATOM 1203 N N . PHE A 1 153 ? 35.889 3.441 -1.341 1.00 11.24 ? 153 PHE A N 1 +ATOM 1204 C CA . PHE A 1 153 ? 34.551 3.027 -1.814 1.00 13.60 ? 153 PHE A CA 1 +ATOM 1205 C C . PHE A 1 153 ? 34.647 2.371 -3.182 1.00 23.77 ? 153 PHE A C 1 +ATOM 1206 O O . PHE A 1 153 ? 33.925 1.445 -3.528 1.00 19.15 ? 153 PHE A O 1 +ATOM 1207 C CB . PHE A 1 153 ? 33.629 4.238 -1.974 1.00 13.39 ? 153 PHE A CB 1 +ATOM 1208 C CG . PHE A 1 153 ? 32.977 4.715 -0.720 1.00 15.61 ? 153 PHE A CG 1 +ATOM 1209 C CD1 . PHE A 1 153 ? 33.062 6.066 -0.368 1.00 17.99 ? 153 PHE A CD1 1 +ATOM 1210 C CD2 . PHE A 1 153 ? 32.189 3.866 0.067 1.00 16.87 ? 153 PHE A CD2 1 +ATOM 1211 C CE1 . PHE A 1 153 ? 32.451 6.570 0.784 1.00 20.52 ? 153 PHE A CE1 1 +ATOM 1212 C CE2 . PHE A 1 153 ? 31.516 4.344 1.202 1.00 15.71 ? 153 PHE A CE2 1 +ATOM 1213 C CZ . PHE A 1 153 ? 31.668 5.699 1.551 1.00 20.54 ? 153 PHE A CZ 1 +ATOM 1214 N N . ARG A 1 154 ? 35.552 2.899 -3.983 1.00 19.10 ? 154 ARG A N 1 +ATOM 1215 C CA . ARG A 1 154 ? 35.767 2.406 -5.310 1.00 16.81 ? 154 ARG A CA 1 +ATOM 1216 C C . ARG A 1 154 ? 36.233 0.952 -5.402 1.00 25.97 ? 154 ARG A C 1 +ATOM 1217 O O . ARG A 1 154 ? 35.684 0.147 -6.111 1.00 29.42 ? 154 ARG A O 1 +ATOM 1218 C CB . ARG A 1 154 ? 36.679 3.276 -6.147 1.00 17.20 ? 154 ARG A CB 1 +ATOM 1219 C CG . ARG A 1 154 ? 36.374 2.970 -7.626 1.00 31.12 ? 154 ARG A CG 1 +ATOM 1220 C CD . ARG A 1 154 ? 37.095 3.820 -8.683 1.00 34.05 ? 154 ARG A CD 1 +ATOM 1221 N NE . ARG A 1 154 ? 38.417 4.242 -8.205 1.00 65.60 ? 154 ARG A NE 1 +ATOM 1222 C CZ . ARG A 1 154 ? 39.597 3.611 -8.416 1.00 93.71 ? 154 ARG A CZ 1 +ATOM 1223 N NH1 . ARG A 1 154 ? 39.740 2.474 -9.130 1.00 58.25 ? 154 ARG A NH1 1 +ATOM 1224 N NH2 . ARG A 1 154 ? 40.679 4.169 -7.884 1.00 67.12 ? 154 ARG A NH2 1 +ATOM 1225 N N . THR A 1 155 ? 37.273 0.630 -4.694 1.00 17.35 ? 155 THR A N 1 +ATOM 1226 C CA . THR A 1 155 ? 37.887 -0.666 -4.732 1.00 18.60 ? 155 THR A CA 1 +ATOM 1227 C C . THR A 1 155 ? 37.505 -1.627 -3.628 1.00 30.11 ? 155 THR A C 1 +ATOM 1228 O O . THR A 1 155 ? 37.720 -2.796 -3.776 1.00 22.69 ? 155 THR A O 1 +ATOM 1229 C CB . THR A 1 155 ? 39.424 -0.512 -4.718 1.00 19.36 ? 155 THR A CB 1 +ATOM 1230 O OG1 . THR A 1 155 ? 39.822 -0.103 -3.424 1.00 18.61 ? 155 THR A OG1 1 +ATOM 1231 C CG2 . THR A 1 155 ? 39.875 0.532 -5.711 1.00 25.65 ? 155 THR A CG2 1 +ATOM 1232 N N . GLY A 1 156 ? 37.054 -1.176 -2.485 1.00 16.70 ? 156 GLY A N 1 +ATOM 1233 C CA . GLY A 1 156 ? 36.767 -2.124 -1.431 1.00 16.49 ? 156 GLY A CA 1 +ATOM 1234 C C . GLY A 1 156 ? 38.019 -2.726 -0.769 1.00 22.58 ? 156 GLY A C 1 +ATOM 1235 O O . GLY A 1 156 ? 37.953 -3.745 -0.096 1.00 19.02 ? 156 GLY A O 1 +ATOM 1236 N N . THR A 1 157 ? 39.155 -2.047 -0.907 1.00 19.09 ? 157 THR A N 1 +ATOM 1237 C CA . THR A 1 157 ? 40.413 -2.458 -0.306 1.00 13.95 ? 157 THR A CA 1 +ATOM 1238 C C . THR A 1 157 ? 41.016 -1.278 0.438 1.00 18.27 ? 157 THR A C 1 +ATOM 1239 O O . THR A 1 157 ? 40.505 -0.181 0.369 1.00 15.27 ? 157 THR A O 1 +ATOM 1240 C CB . THR A 1 157 ? 41.408 -2.838 -1.410 1.00 28.74 ? 157 THR A CB 1 +ATOM 1241 O OG1 . THR A 1 157 ? 41.965 -1.649 -1.989 1.00 21.61 ? 157 THR A OG1 1 +ATOM 1242 C CG2 . THR A 1 157 ? 40.674 -3.665 -2.480 1.00 31.90 ? 157 THR A CG2 1 +ATOM 1243 N N . TRP A 1 158 ? 42.109 -1.527 1.140 1.00 15.38 ? 158 TRP A N 1 +ATOM 1244 C CA . TRP A 1 158 ? 42.790 -0.523 1.927 1.00 12.72 ? 158 TRP A CA 1 +ATOM 1245 C C . TRP A 1 158 ? 43.986 0.051 1.234 1.00 15.54 ? 158 TRP A C 1 +ATOM 1246 O O . TRP A 1 158 ? 44.802 0.684 1.875 1.00 22.21 ? 158 TRP A O 1 +ATOM 1247 C CB . TRP A 1 158 ? 43.342 -1.125 3.203 1.00 15.82 ? 158 TRP A CB 1 +ATOM 1248 C CG . TRP A 1 158 ? 42.307 -1.529 4.159 1.00 17.84 ? 158 TRP A CG 1 +ATOM 1249 C CD1 . TRP A 1 158 ? 42.033 -2.801 4.491 1.00 14.61 ? 158 TRP A CD1 1 +ATOM 1250 C CD2 . TRP A 1 158 ? 41.410 -0.673 4.925 1.00 15.77 ? 158 TRP A CD2 1 +ATOM 1251 N NE1 . TRP A 1 158 ? 41.004 -2.821 5.408 1.00 21.13 ? 158 TRP A NE1 1 +ATOM 1252 C CE2 . TRP A 1 158 ? 40.615 -1.528 5.719 1.00 22.94 ? 158 TRP A CE2 1 +ATOM 1253 C CE3 . TRP A 1 158 ? 41.240 0.723 5.060 1.00 15.30 ? 158 TRP A CE3 1 +ATOM 1254 C CZ2 . TRP A 1 158 ? 39.677 -1.038 6.641 1.00 21.27 ? 158 TRP A CZ2 1 +ATOM 1255 C CZ3 . TRP A 1 158 ? 40.322 1.197 5.966 1.00 20.25 ? 158 TRP A CZ3 1 +ATOM 1256 C CH2 . TRP A 1 158 ? 39.528 0.324 6.738 1.00 24.02 ? 158 TRP A CH2 1 +ATOM 1257 N N . ASP A 1 159 ? 44.094 -0.156 -0.054 1.00 18.71 ? 159 ASP A N 1 +ATOM 1258 C CA . ASP A 1 159 ? 45.229 0.347 -0.801 1.00 22.92 ? 159 ASP A CA 1 +ATOM 1259 C C . ASP A 1 159 ? 45.560 1.821 -0.636 1.00 20.63 ? 159 ASP A C 1 +ATOM 1260 O O . ASP A 1 159 ? 46.710 2.197 -0.749 1.00 19.00 ? 159 ASP A O 1 +ATOM 1261 C CB . ASP A 1 159 ? 45.015 0.140 -2.298 1.00 26.38 ? 159 ASP A CB 1 +ATOM 1262 C CG . ASP A 1 159 ? 44.940 -1.291 -2.708 1.00 46.33 ? 159 ASP A CG 1 +ATOM 1263 O OD1 . ASP A 1 159 ? 44.450 -1.625 -3.758 1.00 54.71 ? 159 ASP A OD1 1 +ATOM 1264 O OD2 . ASP A 1 159 ? 45.424 -2.126 -1.820 1.00 42.35 ? 159 ASP A OD2 1 +ATOM 1265 N N . ALA A 1 160 ? 44.566 2.697 -0.480 1.00 15.42 ? 160 ALA A N 1 +ATOM 1266 C CA . ALA A 1 160 ? 44.907 4.124 -0.393 1.00 18.90 ? 160 ALA A CA 1 +ATOM 1267 C C . ALA A 1 160 ? 45.620 4.471 0.888 1.00 20.54 ? 160 ALA A C 1 +ATOM 1268 O O . ALA A 1 160 ? 46.264 5.492 1.022 1.00 22.11 ? 160 ALA A O 1 +ATOM 1269 C CB . ALA A 1 160 ? 43.673 4.996 -0.573 1.00 16.21 ? 160 ALA A CB 1 +ATOM 1270 N N . TYR A 1 161 ? 45.479 3.600 1.847 1.00 15.23 ? 161 TYR A N 1 +ATOM 1271 C CA . TYR A 1 161 ? 46.067 3.828 3.120 1.00 13.16 ? 161 TYR A CA 1 +ATOM 1272 C C . TYR A 1 161 ? 47.314 2.999 3.334 1.00 27.54 ? 161 TYR A C 1 +ATOM 1273 O O . TYR A 1 161 ? 47.983 3.210 4.339 1.00 29.66 ? 161 TYR A O 1 +ATOM 1274 C CB . TYR A 1 161 ? 45.069 3.479 4.264 1.00 14.63 ? 161 TYR A CB 1 +ATOM 1275 C CG . TYR A 1 161 ? 43.938 4.474 4.346 1.00 18.53 ? 161 TYR A CG 1 +ATOM 1276 C CD1 . TYR A 1 161 ? 44.076 5.620 5.138 1.00 14.22 ? 161 TYR A CD1 1 +ATOM 1277 C CD2 . TYR A 1 161 ? 42.789 4.320 3.571 1.00 12.51 ? 161 TYR A CD2 1 +ATOM 1278 C CE1 . TYR A 1 161 ? 43.070 6.582 5.193 1.00 12.65 ? 161 TYR A CE1 1 +ATOM 1279 C CE2 . TYR A 1 161 ? 41.793 5.281 3.585 1.00 11.66 ? 161 TYR A CE2 1 +ATOM 1280 C CZ . TYR A 1 161 ? 41.933 6.422 4.404 1.00 16.23 ? 161 TYR A CZ 1 +ATOM 1281 O OH . TYR A 1 161 ? 40.915 7.384 4.400 1.00 14.27 ? 161 TYR A OH 1 +ATOM 1282 N N . LYS A 1 162 ? 47.578 2.016 2.466 1.00 41.49 ? 162 LYS A N 1 +ATOM 1283 C CA . LYS A 1 162 ? 48.714 1.113 2.687 1.00 53.43 ? 162 LYS A CA 1 +ATOM 1284 C C . LYS A 1 162 ? 50.075 1.706 2.437 1.00 49.84 ? 162 LYS A C 1 +ATOM 1285 O O . LYS A 1 162 ? 51.147 1.243 2.825 1.00 87.37 ? 162 LYS A O 1 +ATOM 1286 C CB . LYS A 1 162 ? 48.481 -0.346 2.378 1.00 50.82 ? 162 LYS A CB 1 +ATOM 1287 C CG . LYS A 1 162 ? 47.582 -0.989 3.426 1.00 54.24 ? 162 LYS A CG 1 +ATOM 1288 C CD . LYS A 1 162 ? 46.943 -2.335 3.001 1.00 66.13 ? 162 LYS A CD 1 +ATOM 1289 C CE . LYS A 1 162 ? 46.371 -3.144 4.215 1.00 76.31 ? 162 LYS A CE 1 +ATOM 1290 N NZ . LYS A 1 162 ? 45.455 -4.287 3.895 1.00 61.52 ? 162 LYS A NZ 1 +ATOM 1291 N N . ASN A 1 163 ? 49.928 2.811 1.816 1.00 53.75 ? 163 ASN A N 1 +ATOM 1292 C CA . ASN A 1 163 ? 50.928 3.743 1.495 1.00 60.44 ? 163 ASN A CA 1 +ATOM 1293 C C . ASN A 1 163 ? 51.525 4.372 2.794 1.00 75.81 ? 163 ASN A C 1 +ATOM 1294 O O . ASN A 1 163 ? 52.691 4.222 3.162 1.00 71.93 ? 163 ASN A O 1 +ATOM 1295 C CB . ASN A 1 163 ? 50.011 4.853 0.920 1.00 61.43 ? 163 ASN A CB 1 +ATOM 1296 C CG . ASN A 1 163 ? 49.531 4.760 -0.529 1.00 78.71 ? 163 ASN A CG 1 +ATOM 1297 O OD1 . ASN A 1 163 ? 49.410 3.674 -1.126 1.00 81.08 ? 163 ASN A OD1 1 +ATOM 1298 N ND2 . ASN A 1 163 ? 49.235 5.936 -1.101 1.00 71.50 ? 163 ASN A ND2 1 +ATOM 1299 N N . LEU A 1 164 ? 50.583 5.065 3.448 1.00 88.67 ? 164 LEU A N 1 +ATOM 1300 C CA . LEU A 1 164 ? 50.548 6.019 4.565 1.00 61.75 ? 164 LEU A CA 1 +ATOM 1301 C C . LEU A 1 164 ? 50.880 5.606 6.029 1.00 78.36 ? 164 LEU A C 1 +ATOM 1302 O O . LEU A 1 164 ? 51.459 6.417 6.819 1.00 87.11 ? 164 LEU A O 1 +ATOM 1303 C CB . LEU A 1 164 ? 49.164 6.716 4.485 1.00 38.13 ? 164 LEU A CB 1 +ATOM 1304 C CG . LEU A 1 164 ? 48.972 7.657 3.302 1.00 58.27 ? 164 LEU A CG 1 +ATOM 1305 C CD1 . LEU A 1 164 ? 50.069 7.527 2.263 1.00 51.42 ? 164 LEU A CD1 1 +ATOM 1306 C CD2 . LEU A 1 164 ? 47.621 7.456 2.665 1.00 40.81 ? 164 LEU A CD2 1 +ATOM 1307 O OXT . LEU A 1 164 ? 50.478 4.524 6.496 1.00 90.12 ? 164 LEU A OXT 1 +HETATM 1308 C C1 . BME B 2 . ? 33.945 -2.628 9.353 1.00 29.20 ? 165 BME A C1 1 +HETATM 1309 C C2 . BME B 2 . ? 33.404 -1.271 9.865 1.00 39.84 ? 165 BME A C2 1 +HETATM 1310 O O1 . BME B 2 . ? 34.912 -3.113 10.301 1.00 51.68 ? 165 BME A O1 1 +HETATM 1311 S S2 . BME B 2 . ? 34.730 -0.017 10.236 1.00 46.35 ? 165 BME A S2 1 +HETATM 1312 O O . HOH C 3 . ? 38.326 12.388 18.384 1.00 11.38 ? 166 HOH A O 1 +HETATM 1313 O O . HOH C 3 . ? 35.793 19.271 3.278 0.94 24.90 ? 167 HOH A O 1 +HETATM 1314 O O . HOH C 3 . ? 42.871 16.617 2.487 1.00 17.59 ? 168 HOH A O 1 +HETATM 1315 O O . HOH C 3 . ? 41.979 23.372 1.366 1.00 20.95 ? 169 HOH A O 1 +HETATM 1316 O O . HOH C 3 . ? 41.636 2.469 -0.063 0.98 17.58 ? 170 HOH A O 1 +HETATM 1317 O O . HOH C 3 . ? 40.862 24.257 28.325 1.00 17.81 ? 171 HOH A O 1 +HETATM 1318 O O . HOH C 3 . ? 33.305 -7.798 4.127 1.00 22.98 ? 172 HOH A O 1 +HETATM 1319 O O . HOH C 3 . ? 31.603 20.142 -8.060 1.00 34.10 ? 173 HOH A O 1 +HETATM 1320 O O . HOH C 3 . ? 18.156 10.557 13.005 0.98 64.41 ? 175 HOH A O 1 +HETATM 1321 O O . HOH C 3 . ? 40.518 12.968 20.092 1.00 15.22 ? 176 HOH A O 1 +HETATM 1322 O O . HOH C 3 . ? 45.095 11.037 -1.773 1.00 21.94 ? 178 HOH A O 1 +HETATM 1323 O O . HOH C 3 . ? 28.301 -6.939 4.654 1.00 28.58 ? 179 HOH A O 1 +HETATM 1324 O O . HOH C 3 . ? 33.516 12.738 22.756 1.00 19.67 ? 180 HOH A O 1 +HETATM 1325 O O . HOH C 3 . ? 34.355 11.064 29.520 0.88 25.58 ? 181 HOH A O 1 +HETATM 1326 O O . HOH C 3 . ? 49.057 9.751 28.458 0.64 31.44 ? 182 HOH A O 1 +HETATM 1327 O O . HOH C 3 . ? 31.085 5.909 23.493 0.95 38.06 ? 184 HOH A O 1 +HETATM 1328 O O . HOH C 3 . ? 40.944 5.485 20.586 1.00 29.03 ? 185 HOH A O 1 +HETATM 1329 O O . HOH C 3 . ? 44.840 3.562 20.748 0.89 29.38 ? 186 HOH A O 1 +HETATM 1330 O O . HOH C 3 . ? 39.424 22.861 -6.222 1.00 29.37 ? 187 HOH A O 1 +HETATM 1331 O O . HOH C 3 . ? 50.920 18.290 19.936 0.70 39.48 ? 188 HOH A O 1 +HETATM 1332 O O . HOH C 3 . ? 36.046 27.515 15.968 0.95 31.13 ? 190 HOH A O 1 +HETATM 1333 O O . HOH C 3 . ? 37.672 29.885 15.081 0.83 46.17 ? 191 HOH A O 1 +HETATM 1334 O O . HOH C 3 . ? 43.917 25.851 9.889 0.97 47.60 ? 192 HOH A O 1 +HETATM 1335 O O . HOH C 3 . ? 49.052 16.346 -2.954 0.97 22.41 ? 194 HOH A O 1 +HETATM 1336 O O . HOH C 3 . ? 35.275 6.199 -10.673 1.00 51.81 ? 195 HOH A O 1 +HETATM 1337 O O . HOH C 3 . ? 37.385 -1.422 11.366 0.94 15.65 ? 197 HOH A O 1 +HETATM 1338 O O . HOH C 3 . ? 46.539 20.229 30.503 0.94 34.78 ? 201 HOH A O 1 +HETATM 1339 O O . HOH C 3 . ? 25.305 12.852 -4.398 0.72 23.83 ? 203 HOH A O 1 +HETATM 1340 O O . HOH C 3 . ? 31.083 25.543 28.201 1.00 30.79 ? 204 HOH A O 1 +HETATM 1341 O O . HOH C 3 . ? 38.628 12.282 27.722 0.79 40.85 ? 206 HOH A O 1 +HETATM 1342 O O . HOH C 3 . ? 33.265 18.229 22.706 1.00 27.03 ? 207 HOH A O 1 +HETATM 1343 O O . HOH C 3 . ? 30.087 8.021 22.242 1.00 27.20 ? 208 HOH A O 1 +HETATM 1344 O O . HOH C 3 . ? 31.316 12.151 21.360 1.00 54.82 ? 209 HOH A O 1 +HETATM 1345 O O . HOH C 3 . ? 37.469 19.730 13.370 0.91 22.73 ? 211 HOH A O 1 +HETATM 1346 O O . HOH C 3 . ? 39.113 17.741 12.164 0.85 33.05 ? 212 HOH A O 1 +HETATM 1347 O O . HOH C 3 . ? 26.340 17.434 9.271 1.00 34.20 ? 214 HOH A O 1 +HETATM 1348 O O . HOH C 3 . ? 28.441 20.552 9.517 0.68 67.72 ? 215 HOH A O 1 +HETATM 1349 O O . HOH C 3 . ? 41.809 16.119 8.818 0.77 45.68 ? 216 HOH A O 1 +HETATM 1350 O O . HOH C 3 . ? 35.675 11.740 4.892 1.00 14.56 ? 217 HOH A O 1 +HETATM 1351 O O . HOH C 3 . ? 42.662 16.995 5.006 0.90 29.36 ? 218 HOH A O 1 +HETATM 1352 O O . HOH C 3 . ? 35.655 -5.418 0.786 1.00 39.05 ? 219 HOH A O 1 +HETATM 1353 O O . HOH C 3 . ? 47.006 9.971 0.177 0.96 34.28 ? 220 HOH A O 1 +HETATM 1354 O O . HOH C 3 . ? 23.068 17.546 -1.171 0.95 28.82 ? 221 HOH A O 1 +HETATM 1355 O O . HOH C 3 . ? 26.146 -1.901 -1.244 0.93 18.35 ? 222 HOH A O 1 +HETATM 1356 O O . HOH C 3 . ? 22.301 -3.700 -2.019 0.81 31.75 ? 223 HOH A O 1 +HETATM 1357 O O . HOH C 3 . ? 32.272 21.880 -5.681 0.99 23.07 ? 227 HOH A O 1 +HETATM 1358 O O . HOH C 3 . ? 36.373 10.193 -8.442 0.99 32.50 ? 229 HOH A O 1 +HETATM 1359 O O . HOH C 3 . ? 34.304 -1.160 -9.974 0.81 40.65 ? 230 HOH A O 1 +HETATM 1360 O O . HOH C 3 . ? 28.503 9.195 -11.779 1.00 30.75 ? 232 HOH A O 1 +HETATM 1361 O O . HOH C 3 . ? 27.902 11.948 -11.358 1.00 50.74 ? 233 HOH A O 1 +HETATM 1362 O O . HOH C 3 . ? 29.475 13.465 23.966 1.00 50.76 ? 235 HOH A O 1 +HETATM 1363 O O . HOH C 3 . ? 44.640 5.936 17.324 1.00 49.52 ? 237 HOH A O 1 +HETATM 1364 O O . HOH C 3 . ? 29.735 25.217 17.682 0.95 35.17 ? 238 HOH A O 1 +HETATM 1365 O O . HOH C 3 . ? 32.352 -1.248 14.635 0.89 30.50 ? 239 HOH A O 1 +HETATM 1366 O O . HOH C 3 . ? 33.908 -0.748 16.235 0.61 16.75 ? 240 HOH A O 1 +HETATM 1367 O O . HOH C 3 . ? 43.152 -4.601 13.053 1.00 26.85 ? 241 HOH A O 1 +HETATM 1368 O O . HOH C 3 . ? 36.404 17.507 13.174 0.94 36.73 ? 242 HOH A O 1 +HETATM 1369 O O . HOH C 3 . ? 34.089 16.999 12.767 0.83 42.96 ? 243 HOH A O 1 +HETATM 1370 O O . HOH C 3 . ? 22.220 -3.573 11.525 1.00 43.56 ? 244 HOH A O 1 +HETATM 1371 O O . HOH C 3 . ? 49.418 6.819 12.173 1.00 45.96 ? 246 HOH A O 1 +HETATM 1372 O O . HOH C 3 . ? 48.532 11.071 11.111 1.00 52.15 ? 247 HOH A O 1 +HETATM 1373 O O . HOH C 3 . ? 42.130 17.071 12.015 1.00 36.05 ? 250 HOH A O 1 +HETATM 1374 O O . HOH C 3 . ? 43.749 14.255 6.156 0.74 29.13 ? 252 HOH A O 1 +HETATM 1375 O O . HOH C 3 . ? 42.896 -4.333 1.669 1.00 32.82 ? 256 HOH A O 1 +HETATM 1376 O O . HOH C 3 . ? 46.960 7.082 -1.097 0.98 33.87 ? 260 HOH A O 1 +HETATM 1377 O O . HOH C 3 . ? 44.844 8.152 -2.781 0.91 42.87 ? 261 HOH A O 1 +HETATM 1378 O O . HOH C 3 . ? 40.151 19.151 -6.390 0.90 54.95 ? 265 HOH A O 1 +HETATM 1379 O O . HOH C 3 . ? 31.339 0.272 -11.359 1.00 36.20 ? 266 HOH A O 1 +HETATM 1380 O O . HOH C 3 . ? 25.800 -0.384 -13.941 1.00 41.14 ? 268 HOH A O 1 +HETATM 1381 O O . HOH C 3 . ? 40.989 16.075 6.624 0.96 33.62 ? 269 HOH A O 1 +HETATM 1382 O O . HOH C 3 . ? 35.370 -2.409 -7.699 0.92 34.75 ? 270 HOH A O 1 +HETATM 1383 O O . HOH C 3 . ? 36.188 12.736 28.733 1.00 38.83 ? 273 HOH A O 1 +HETATM 1384 O O . HOH C 3 . ? 43.919 4.966 25.430 1.00 35.46 ? 274 HOH A O 1 +HETATM 1385 O O . HOH C 3 . ? 25.358 9.232 17.723 0.88 32.21 ? 277 HOH A O 1 +HETATM 1386 O O . HOH C 3 . ? 49.983 12.969 13.146 0.71 57.15 ? 280 HOH A O 1 +HETATM 1387 O O . HOH C 3 . ? 47.344 4.816 11.877 0.95 29.78 ? 282 HOH A O 1 +HETATM 1388 O O . HOH C 3 . ? 48.079 13.339 2.277 0.84 47.49 ? 287 HOH A O 1 +HETATM 1389 O O . HOH C 3 . ? 30.885 15.926 20.816 0.75 39.64 ? 290 HOH A O 1 +HETATM 1390 O O . HOH C 3 . ? 46.127 26.303 14.302 0.93 44.21 ? 295 HOH A O 1 +HETATM 1391 O O . HOH C 3 . ? 39.538 -5.609 6.212 1.00 26.41 ? 297 HOH A O 1 +HETATM 1392 O O . HOH C 3 . ? 38.947 11.122 -6.855 1.00 42.99 ? 298 HOH A O 1 +HETATM 1393 O O . HOH C 3 . ? 36.709 12.049 -10.312 0.72 41.32 ? 303 HOH A O 1 +HETATM 1394 O O . HOH C 3 . ? 34.075 13.486 -11.280 0.97 35.04 ? 304 HOH A O 1 +HETATM 1395 O O . HOH C 3 . ? 38.474 -4.382 -5.884 0.90 49.30 ? 312 HOH A O 1 +HETATM 1396 O O . HOH C 3 . ? 18.936 5.432 1.538 0.86 46.98 ? 314 HOH A O 1 +HETATM 1397 O O . HOH C 3 . ? 25.380 16.209 11.745 1.00 44.47 ? 315 HOH A O 1 +HETATM 1398 O O . HOH C 3 . ? 25.878 13.375 13.168 0.84 62.59 ? 316 HOH A O 1 +HETATM 1399 O O . HOH C 3 . ? 33.645 -0.970 12.808 0.78 40.14 ? 317 HOH A O 1 +HETATM 1400 O O . HOH C 3 . ? 37.288 15.910 10.946 1.00 37.33 ? 318 HOH A O 1 +HETATM 1401 O O . HOH C 3 . ? 46.678 7.124 18.783 1.00 57.21 ? 319 HOH A O 1 +HETATM 1402 O O . HOH C 3 . ? 46.597 26.316 21.136 0.82 42.59 ? 321 HOH A O 1 +HETATM 1403 O O . HOH C 3 . ? 41.369 12.949 32.397 0.92 33.94 ? 324 HOH A O 1 +HETATM 1404 O O . HOH C 3 . ? 45.710 11.069 31.053 0.87 49.44 ? 326 HOH A O 1 +HETATM 1405 O O . HOH C 3 . ? 39.527 11.769 30.611 0.63 60.30 ? 327 HOH A O 1 +HETATM 1406 O O . HOH C 3 . ? 37.710 35.523 23.499 0.98 56.75 ? 333 HOH A O 1 +HETATM 1407 O O . HOH C 3 . ? 49.683 9.087 11.142 0.99 52.32 ? 338 HOH A O 1 +HETATM 1408 O O . HOH C 3 . ? 44.986 16.354 9.176 0.95 42.51 ? 340 HOH A O 1 +HETATM 1409 O O . HOH C 3 . ? 45.104 13.799 32.704 0.78 43.39 ? 348 HOH A O 1 +HETATM 1410 O O . HOH C 3 . ? 34.883 13.868 16.154 0.84 47.66 ? 351 HOH A O 1 +HETATM 1411 O O . HOH C 3 . ? 34.302 16.083 16.259 0.94 32.09 ? 352 HOH A O 1 +HETATM 1412 O O . HOH C 3 . ? 35.142 15.147 13.612 0.82 25.78 ? 353 HOH A O 1 +HETATM 1413 O O . HOH C 3 . ? 16.448 9.163 10.365 1.00 47.72 ? 355 HOH A O 1 +HETATM 1414 O O . HOH C 3 . ? 44.562 22.238 10.293 1.00 39.92 ? 356 HOH A O 1 +HETATM 1415 O O . HOH C 3 . ? 30.244 18.770 -0.115 1.00 19.02 ? 361 HOH A O 1 +HETATM 1416 O O . HOH C 3 . ? 37.176 7.781 -9.559 1.00 59.63 ? 363 HOH A O 1 +HETATM 1417 O O . HOH C 3 . ? 26.379 14.487 -11.976 0.70 50.83 ? 364 HOH A O 1 +HETATM 1418 O O . HOH C 3 . ? 39.026 -5.994 0.803 0.85 35.01 ? 401 HOH A O 1 +HETATM 1419 O O . HOH C 3 . ? 31.588 11.516 15.876 0.80 22.17 ? 402 HOH A O 1 +HETATM 1420 O O . HOH C 3 . ? 28.488 18.728 6.402 1.00 58.17 ? 403 HOH A O 1 +HETATM 1421 O O . HOH C 3 . ? 19.148 11.244 1.574 1.00 54.22 ? 404 HOH A O 1 +HETATM 1422 O O . HOH C 3 . ? 34.614 -4.200 -6.138 0.95 36.46 ? 405 HOH A O 1 +HETATM 1423 O O . HOH C 3 . ? 41.168 25.599 31.933 0.94 43.07 ? 407 HOH A O 1 +HETATM 1424 O O . HOH C 3 . ? 38.659 18.933 7.879 1.00 66.17 ? 408 HOH A O 1 +HETATM 1425 O O . HOH C 3 . ? 19.630 16.217 -0.843 1.00 54.24 ? 411 HOH A O 1 +HETATM 1426 O O . HOH C 3 . ? 33.284 17.127 18.528 0.97 48.48 ? 412 HOH A O 1 +HETATM 1427 O O . HOH C 3 . ? 32.118 20.834 22.230 1.00 36.63 ? 414 HOH A O 1 +HETATM 1428 O O . HOH C 3 . ? 47.276 15.928 32.454 0.93 67.95 ? 415 HOH A O 1 +HETATM 1429 O O . HOH C 3 . ? 27.366 18.323 -7.775 0.79 38.41 ? 417 HOH A O 1 +HETATM 1430 O O . HOH C 3 . ? 37.125 -5.907 -2.954 0.57 60.01 ? 418 HOH A O 1 +HETATM 1431 O O . HOH C 3 . ? 45.122 3.806 15.689 0.91 49.27 ? 419 HOH A O 1 +HETATM 1432 O O . HOH C 3 . ? 50.687 12.658 26.384 1.00 45.60 ? 420 HOH A O 1 +HETATM 1433 O O . HOH C 3 . ? 43.558 15.971 14.852 1.00 35.89 ? 517 HOH A O 1 +HETATM 1434 O O . HOH C 3 . ? 50.253 16.710 26.731 0.68 31.67 ? 518 HOH A O 1 +HETATM 1435 O O . HOH C 3 . ? 29.914 12.184 13.521 1.00 50.86 ? 519 HOH A O 1 +HETATM 1436 O O . HOH C 3 . ? 44.810 1.153 16.630 0.86 36.48 ? 520 HOH A O 1 +HETATM 1437 O O . HOH C 3 . ? 20.809 9.123 13.883 0.98 48.55 ? 523 HOH A O 1 +HETATM 1438 O O . HOH C 3 . ? 21.405 -6.015 4.389 1.00 51.42 ? 524 HOH A O 1 +HETATM 1439 O O . HOH C 3 . ? 23.903 -5.583 -0.509 0.76 12.64 ? 525 HOH A O 1 +HETATM 1440 O O . HOH C 3 . ? 19.117 7.566 -2.561 0.93 68.19 ? 526 HOH A O 1 +HETATM 1441 O O . HOH C 3 . ? 28.338 -0.698 -12.450 0.95 50.89 ? 527 HOH A O 1 +HETATM 1442 O O . HOH C 3 . ? 48.030 1.491 10.189 0.98 59.94 ? 528 HOH A O 1 +HETATM 1443 O O . HOH C 3 . ? 47.228 4.040 14.757 0.83 32.60 ? 529 HOH A O 1 +HETATM 1444 O O . HOH C 3 . ? 42.207 -6.064 5.921 0.95 41.63 ? 530 HOH A O 1 +HETATM 1445 O O . HOH C 3 . ? 41.109 -5.934 2.983 0.64 46.61 ? 531 HOH A O 1 +HETATM 1446 O O . HOH C 3 . ? 45.808 16.594 14.117 0.92 43.87 ? 532 HOH A O 1 +HETATM 1447 O O . HOH C 3 . ? 33.169 13.390 14.718 0.89 34.24 ? 533 HOH A O 1 +HETATM 1448 O O . HOH C 3 . ? 29.315 10.139 23.415 1.00 42.43 ? 534 HOH A O 1 +HETATM 1449 O O . HOH C 3 . ? 19.121 4.701 -1.707 0.73 53.83 ? 537 HOH A O 1 +HETATM 1450 O O . HOH C 3 . ? 18.561 -1.962 6.466 0.88 50.76 ? 538 HOH A O 1 +HETATM 1451 O O . HOH C 3 . ? 33.436 18.999 3.700 0.70 43.88 ? 539 HOH A O 1 +HETATM 1452 O O . HOH C 3 . ? 21.941 -1.300 -10.298 1.00 65.47 ? 540 HOH A O 1 +HETATM 1453 O O . HOH C 3 . ? 48.101 2.748 -3.686 0.82 55.78 ? 541 HOH A O 1 +HETATM 1454 O O . HOH C 3 . ? 46.274 4.915 -3.660 0.83 52.53 ? 542 HOH A O 1 +HETATM 1455 O O . HOH C 3 . ? 41.859 1.375 -2.548 0.73 62.11 ? 543 HOH A O 1 +HETATM 1456 O O . HOH C 3 . ? 42.757 19.840 9.559 0.60 38.37 ? 544 HOH A O 1 +HETATM 1457 O O . HOH C 3 . ? 46.686 13.491 8.041 0.70 48.13 ? 545 HOH A O 1 +HETATM 1458 O O . HOH C 3 . ? 35.275 21.417 10.527 0.80 40.35 ? 546 HOH A O 1 +HETATM 1459 O O . HOH C 3 . ? 32.054 19.177 19.666 0.78 52.67 ? 547 HOH A O 1 +HETATM 1460 O O . HOH C 3 . ? 39.126 14.523 33.500 0.86 44.83 ? 548 HOH A O 1 +HETATM 1461 O O . HOH C 3 . ? 35.246 27.489 1.310 0.75 47.39 ? 549 HOH A O 1 +HETATM 1462 O O . HOH C 3 . ? 41.955 20.412 -0.985 1.00 19.33 ? 601 HOH A O 1 +# +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 MET 1 1 1 MET MET A . n +A 1 2 ASN 2 2 2 ASN ASN A . n +A 1 3 ILE 3 3 3 ILE ILE A . n +A 1 4 PHE 4 4 4 PHE PHE A . n +A 1 5 GLU 5 5 5 GLU GLU A . n +A 1 6 MET 6 6 6 MET MET A . n +A 1 7 LEU 7 7 7 LEU LEU A . n +A 1 8 ARG 8 8 8 ARG ARG A . n +A 1 9 ILE 9 9 9 ILE ILE A . n +A 1 10 ASP 10 10 10 ASP ASP A . n +A 1 11 GLU 11 11 11 GLU GLU A . n +A 1 12 GLY 12 12 12 GLY GLY A . n +A 1 13 LEU 13 13 13 LEU LEU A . n +A 1 14 ARG 14 14 14 ARG ARG A . n +A 1 15 LEU 15 15 15 LEU LEU A . n +A 1 16 LYS 16 16 16 LYS LYS A . n +A 1 17 ILE 17 17 17 ILE ILE A . n +A 1 18 TYR 18 18 18 TYR TYR A . n +A 1 19 LYS 19 19 19 LYS LYS A . n +A 1 20 ASP 20 20 20 ASP ASP A . n +A 1 21 THR 21 21 21 THR THR A . n +A 1 22 GLU 22 22 22 GLU GLU A . n +A 1 23 GLY 23 23 23 GLY GLY A . n +A 1 24 TYR 24 24 24 TYR TYR A . n +A 1 25 TYR 25 25 25 TYR TYR A . n +A 1 26 THR 26 26 26 THR THR A . n +A 1 27 ILE 27 27 27 ILE ILE A . n +A 1 28 GLY 28 28 28 GLY GLY A . n +A 1 29 ILE 29 29 29 ILE ILE A . n +A 1 30 GLY 30 30 30 GLY GLY A . n +A 1 31 HIS 31 31 31 HIS HIS A . n +A 1 32 LEU 32 32 32 LEU LEU A . n +A 1 33 LEU 33 33 33 LEU LEU A . n +A 1 34 THR 34 34 34 THR THR A . n +A 1 35 LYS 35 35 35 LYS LYS A . n +A 1 36 SER 36 36 36 SER SER A . n +A 1 37 PRO 37 37 37 PRO PRO A . n +A 1 38 SER 38 38 38 SER SER A . n +A 1 39 LEU 39 39 39 LEU LEU A . n +A 1 40 ASN 40 40 40 ASN ASN A . n +A 1 41 ALA 41 41 41 ALA ALA A . n +A 1 42 ALA 42 42 42 ALA ALA A . n +A 1 43 LYS 43 43 43 LYS LYS A . n +A 1 44 SER 44 44 44 SER SER A . n +A 1 45 GLU 45 45 45 GLU GLU A . n +A 1 46 LEU 46 46 46 LEU LEU A . n +A 1 47 ASP 47 47 47 ASP ASP A . n +A 1 48 LYS 48 48 48 LYS LYS A . n +A 1 49 ALA 49 49 49 ALA ALA 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 ARG 52 52 52 ARG ARG A . n +A 1 53 ASN 53 53 53 ASN ASN A . n +A 1 54 CYS 54 54 54 CYS CYS A . n +A 1 55 ASN 55 55 55 ASN ASN A . n +A 1 56 GLY 56 56 56 GLY GLY A . n +A 1 57 VAL 57 57 57 VAL VAL A . n +A 1 58 ILE 58 58 58 ILE ILE A . n +A 1 59 THR 59 59 59 THR THR A . n +A 1 60 LYS 60 60 60 LYS LYS A . n +A 1 61 ASP 61 61 61 ASP ASP A . n +A 1 62 GLU 62 62 62 GLU GLU A . n +A 1 63 ALA 63 63 63 ALA ALA A . n +A 1 64 GLU 64 64 64 GLU GLU A . n +A 1 65 LYS 65 65 65 LYS LYS A . n +A 1 66 LEU 66 66 66 LEU LEU A . n +A 1 67 PHE 67 67 67 PHE PHE A . n +A 1 68 ASN 68 68 68 ASN ASN A . n +A 1 69 GLN 69 69 69 GLN GLN A . n +A 1 70 ASP 70 70 70 ASP ASP A . n +A 1 71 VAL 71 71 71 VAL VAL A . n +A 1 72 ASP 72 72 72 ASP ASP A . n +A 1 73 ALA 73 73 73 ALA ALA A . n +A 1 74 ALA 74 74 74 ALA ALA A . n +A 1 75 VAL 75 75 75 VAL VAL A . n +A 1 76 ARG 76 76 76 ARG ARG A . n +A 1 77 GLY 77 77 77 GLY GLY A . n +A 1 78 ILE 78 78 78 ILE ILE A . n +A 1 79 LEU 79 79 79 LEU LEU A . n +A 1 80 ARG 80 80 80 ARG ARG A . n +A 1 81 ASN 81 81 81 ASN ASN A . n +A 1 82 ALA 82 82 82 ALA ALA A . n +A 1 83 LYS 83 83 83 LYS LYS A . n +A 1 84 LEU 84 84 84 LEU LEU A . n +A 1 85 LYS 85 85 85 LYS LYS A . n +A 1 86 PRO 86 86 86 PRO PRO A . n +A 1 87 VAL 87 87 87 VAL VAL A . n +A 1 88 TYR 88 88 88 TYR TYR A . n +A 1 89 ASP 89 89 89 ASP ASP A . n +A 1 90 SER 90 90 90 SER SER A . n +A 1 91 LEU 91 91 91 LEU LEU A . n +A 1 92 ASP 92 92 92 ASP ASP A . n +A 1 93 ALA 93 93 93 ALA ALA A . n +A 1 94 VAL 94 94 94 VAL VAL A . n +A 1 95 ARG 95 95 95 ARG ARG A . n +A 1 96 ARG 96 96 96 ARG ARG A . n +A 1 97 CYS 97 97 97 CYS CYS A . n +A 1 98 ALA 98 98 98 ALA ALA A . n +A 1 99 LEU 99 99 99 LEU LEU A . n +A 1 100 ILE 100 100 100 ILE ILE A . n +A 1 101 ASN 101 101 101 ASN ASN A . n +A 1 102 MET 102 102 102 MET MET A . n +A 1 103 VAL 103 103 103 VAL VAL A . n +A 1 104 PHE 104 104 104 PHE PHE A . n +A 1 105 GLN 105 105 105 GLN GLN A . n +A 1 106 MET 106 106 106 MET MET A . n +A 1 107 GLY 107 107 107 GLY GLY A . n +A 1 108 GLU 108 108 108 GLU GLU A . n +A 1 109 THR 109 109 109 THR THR A . n +A 1 110 GLY 110 110 110 GLY GLY A . n +A 1 111 VAL 111 111 111 VAL VAL A . n +A 1 112 ALA 112 112 112 ALA ALA A . n +A 1 113 GLY 113 113 113 GLY GLY A . n +A 1 114 PHE 114 114 114 PHE PHE A . n +A 1 115 THR 115 115 115 THR THR A . n +A 1 116 ASN 116 116 116 ASN ASN A . n +A 1 117 SER 117 117 117 SER SER A . n +A 1 118 LEU 118 118 118 LEU LEU A . n +A 1 119 ARG 119 119 119 ARG ARG A . n +A 1 120 MET 120 120 120 MET MET A . n +A 1 121 LEU 121 121 121 LEU LEU A . n +A 1 122 GLN 122 122 122 GLN GLN A . n +A 1 123 GLN 123 123 123 GLN GLN A . n +A 1 124 LYS 124 124 124 LYS LYS A . n +A 1 125 ARG 125 125 125 ARG ARG A . n +A 1 126 TRP 126 126 126 TRP TRP A . n +A 1 127 ASP 127 127 127 ASP ASP A . n +A 1 128 GLU 128 128 128 GLU GLU A . n +A 1 129 ALA 129 129 129 ALA ALA A . n +A 1 130 ALA 130 130 130 ALA ALA A . n +A 1 131 VAL 131 131 131 VAL VAL A . n +A 1 132 ASN 132 132 132 ASN ASN A . n +A 1 133 LEU 133 133 133 LEU LEU A . n +A 1 134 ALA 134 134 134 ALA ALA A . n +A 1 135 LYS 135 135 135 LYS LYS A . n +A 1 136 SER 136 136 136 SER SER A . n +A 1 137 ARG 137 137 137 ARG ARG A . n +A 1 138 TRP 138 138 138 TRP TRP A . n +A 1 139 TYR 139 139 139 TYR TYR A . n +A 1 140 ASN 140 140 140 ASN ASN A . n +A 1 141 GLN 141 141 141 GLN GLN A . n +A 1 142 THR 142 142 142 THR THR A . n +A 1 143 ALA 143 143 143 ALA ALA A . n +A 1 144 ASN 144 144 144 ASN ASN A . n +A 1 145 ARG 145 145 145 ARG ARG A . n +A 1 146 ALA 146 146 146 ALA ALA A . n +A 1 147 LYS 147 147 147 LYS LYS A . n +A 1 148 ARG 148 148 148 ARG ARG A . n +A 1 149 VAL 149 149 149 VAL VAL A . n +A 1 150 ILE 150 150 150 ILE ILE A . n +A 1 151 THR 151 151 151 THR THR A . n +A 1 152 THR 152 152 152 THR THR A . n +A 1 153 PHE 153 153 153 PHE PHE A . n +A 1 154 ARG 154 154 154 ARG ARG A . n +A 1 155 THR 155 155 155 THR THR A . n +A 1 156 GLY 156 156 156 GLY GLY A . n +A 1 157 THR 157 157 157 THR THR A . n +A 1 158 TRP 158 158 158 TRP TRP A . n +A 1 159 ASP 159 159 159 ASP ASP A . n +A 1 160 ALA 160 160 160 ALA ALA A . n +A 1 161 TYR 161 161 161 TYR TYR A . n +A 1 162 LYS 162 162 162 LYS LYS A . n +A 1 163 ASN 163 163 163 ASN ASN A . n +A 1 164 LEU 164 164 164 LEU LEU A . 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 +B 2 BME 1 165 97 BME SEO A . +C 3 HOH 1 166 166 HOH HOH A . +C 3 HOH 2 167 167 HOH HOH A . +C 3 HOH 3 168 168 HOH HOH A . +C 3 HOH 4 169 169 HOH HOH A . +C 3 HOH 5 170 170 HOH HOH A . +C 3 HOH 6 171 171 HOH HOH A . +C 3 HOH 7 172 172 HOH HOH A . +C 3 HOH 8 173 173 HOH HOH A . +C 3 HOH 9 175 175 HOH HOH A . +C 3 HOH 10 176 176 HOH HOH A . +C 3 HOH 11 178 178 HOH HOH A . +C 3 HOH 12 179 179 HOH HOH A . +C 3 HOH 13 180 180 HOH HOH A . +C 3 HOH 14 181 181 HOH HOH A . +C 3 HOH 15 182 182 HOH HOH A . +C 3 HOH 16 184 184 HOH HOH A . +C 3 HOH 17 185 185 HOH HOH A . +C 3 HOH 18 186 186 HOH HOH A . +C 3 HOH 19 187 187 HOH HOH A . +C 3 HOH 20 188 188 HOH HOH A . +C 3 HOH 21 190 190 HOH HOH A . +C 3 HOH 22 191 191 HOH HOH A . +C 3 HOH 23 192 192 HOH HOH A . +C 3 HOH 24 194 194 HOH HOH A . +C 3 HOH 25 195 195 HOH HOH A . +C 3 HOH 26 197 197 HOH HOH A . +C 3 HOH 27 201 201 HOH HOH A . +C 3 HOH 28 203 203 HOH HOH A . +C 3 HOH 29 204 204 HOH HOH A . +C 3 HOH 30 206 206 HOH HOH A . +C 3 HOH 31 207 207 HOH HOH A . +C 3 HOH 32 208 208 HOH HOH A . +C 3 HOH 33 209 209 HOH HOH A . +C 3 HOH 34 211 211 HOH HOH A . +C 3 HOH 35 212 212 HOH HOH A . +C 3 HOH 36 214 214 HOH HOH A . +C 3 HOH 37 215 215 HOH HOH A . +C 3 HOH 38 216 216 HOH HOH A . +C 3 HOH 39 217 217 HOH HOH A . +C 3 HOH 40 218 218 HOH HOH A . +C 3 HOH 41 219 219 HOH HOH A . +C 3 HOH 42 220 220 HOH HOH A . +C 3 HOH 43 221 221 HOH HOH A . +C 3 HOH 44 222 222 HOH HOH A . +C 3 HOH 45 223 223 HOH HOH A . +C 3 HOH 46 227 227 HOH HOH A . +C 3 HOH 47 229 229 HOH HOH A . +C 3 HOH 48 230 230 HOH HOH A . +C 3 HOH 49 232 232 HOH HOH A . +C 3 HOH 50 233 233 HOH HOH A . +C 3 HOH 51 235 235 HOH HOH A . +C 3 HOH 52 237 237 HOH HOH A . +C 3 HOH 53 238 238 HOH HOH A . +C 3 HOH 54 239 239 HOH HOH A . +C 3 HOH 55 240 240 HOH HOH A . +C 3 HOH 56 241 241 HOH HOH A . +C 3 HOH 57 242 242 HOH HOH A . +C 3 HOH 58 243 243 HOH HOH A . +C 3 HOH 59 244 244 HOH HOH A . +C 3 HOH 60 246 246 HOH HOH A . +C 3 HOH 61 247 247 HOH HOH A . +C 3 HOH 62 250 250 HOH HOH A . +C 3 HOH 63 252 252 HOH HOH A . +C 3 HOH 64 256 256 HOH HOH A . +C 3 HOH 65 260 260 HOH HOH A . +C 3 HOH 66 261 261 HOH HOH A . +C 3 HOH 67 265 265 HOH HOH A . +C 3 HOH 68 266 266 HOH HOH A . +C 3 HOH 69 268 268 HOH HOH A . +C 3 HOH 70 269 269 HOH HOH A . +C 3 HOH 71 270 270 HOH HOH A . +C 3 HOH 72 273 273 HOH HOH A . +C 3 HOH 73 274 274 HOH HOH A . +C 3 HOH 74 277 277 HOH HOH A . +C 3 HOH 75 280 280 HOH HOH A . +C 3 HOH 76 282 282 HOH HOH A . +C 3 HOH 77 287 287 HOH HOH A . +C 3 HOH 78 290 290 HOH HOH A . +C 3 HOH 79 295 295 HOH HOH A . +C 3 HOH 80 297 297 HOH HOH A . +C 3 HOH 81 298 298 HOH HOH A . +C 3 HOH 82 303 303 HOH HOH A . +C 3 HOH 83 304 304 HOH HOH A . +C 3 HOH 84 312 312 HOH HOH A . +C 3 HOH 85 314 314 HOH HOH A . +C 3 HOH 86 315 315 HOH HOH A . +C 3 HOH 87 316 316 HOH HOH A . +C 3 HOH 88 317 317 HOH HOH A . +C 3 HOH 89 318 318 HOH HOH A . +C 3 HOH 90 319 319 HOH HOH A . +C 3 HOH 91 321 321 HOH HOH A . +C 3 HOH 92 324 324 HOH HOH A . +C 3 HOH 93 326 326 HOH HOH A . +C 3 HOH 94 327 327 HOH HOH A . +C 3 HOH 95 333 333 HOH HOH A . +C 3 HOH 96 338 338 HOH HOH A . +C 3 HOH 97 340 340 HOH HOH A . +C 3 HOH 98 348 348 HOH HOH A . +C 3 HOH 99 351 351 HOH HOH A . +C 3 HOH 100 352 352 HOH HOH A . +C 3 HOH 101 353 353 HOH HOH A . +C 3 HOH 102 355 355 HOH HOH A . +C 3 HOH 103 356 356 HOH HOH A . +C 3 HOH 104 361 361 HOH HOH A . +C 3 HOH 105 363 363 HOH HOH A . +C 3 HOH 106 364 364 HOH HOH A . +C 3 HOH 107 401 401 HOH HOH A . +C 3 HOH 108 402 402 HOH HOH A . +C 3 HOH 109 403 403 HOH HOH A . +C 3 HOH 110 404 404 HOH HOH A . +C 3 HOH 111 405 405 HOH HOH A . +C 3 HOH 112 407 407 HOH HOH A . +C 3 HOH 113 408 408 HOH HOH A . +C 3 HOH 114 411 411 HOH HOH A . +C 3 HOH 115 412 412 HOH HOH A . +C 3 HOH 116 414 414 HOH HOH A . +C 3 HOH 117 415 415 HOH HOH A . +C 3 HOH 118 417 417 HOH HOH A . +C 3 HOH 119 418 418 HOH HOH A . +C 3 HOH 120 419 419 HOH HOH A . +C 3 HOH 121 420 420 HOH HOH A . +C 3 HOH 122 517 517 HOH HOH A . +C 3 HOH 123 518 518 HOH HOH A . +C 3 HOH 124 519 519 HOH HOH A . +C 3 HOH 125 520 520 HOH HOH A . +C 3 HOH 126 523 523 HOH HOH A . +C 3 HOH 127 524 524 HOH HOH A . +C 3 HOH 128 525 525 HOH HOH A . +C 3 HOH 129 526 526 HOH HOH A . +C 3 HOH 130 527 527 HOH HOH A . +C 3 HOH 131 528 528 HOH HOH A . +C 3 HOH 132 529 529 HOH HOH A . +C 3 HOH 133 530 530 HOH HOH A . +C 3 HOH 134 531 531 HOH HOH A . +C 3 HOH 135 532 532 HOH HOH A . +C 3 HOH 136 533 533 HOH HOH A . +C 3 HOH 137 534 534 HOH HOH A . +C 3 HOH 138 537 537 HOH HOH A . +C 3 HOH 139 538 538 HOH HOH A . +C 3 HOH 140 539 539 HOH HOH A . +C 3 HOH 141 540 540 HOH HOH A . +C 3 HOH 142 541 541 HOH HOH A . +C 3 HOH 143 542 542 HOH HOH A . +C 3 HOH 144 543 543 HOH HOH A . +C 3 HOH 145 544 544 HOH HOH A . +C 3 HOH 146 545 545 HOH HOH A . +C 3 HOH 147 546 546 HOH HOH A . +C 3 HOH 148 547 547 HOH HOH A . +C 3 HOH 149 548 548 HOH HOH A . +C 3 HOH 150 549 549 HOH HOH A . +C 3 HOH 151 601 601 HOH HOH A . +# +_pdbx_struct_assembly.id 1 +_pdbx_struct_assembly.details author_defined_assembly +_pdbx_struct_assembly.method_details ? +_pdbx_struct_assembly.oligomeric_details monomeric +_pdbx_struct_assembly.oligomeric_count 1 +# +_pdbx_struct_assembly_gen.assembly_id 1 +_pdbx_struct_assembly_gen.oper_expression 1 +_pdbx_struct_assembly_gen.asym_id_list A,B,C +# +_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 +# +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 1991-10-15 +2 'Structure model' 1 1 2008-03-24 +3 'Structure model' 1 2 2011-07-13 +4 'Structure model' 1 3 2017-11-29 +# +_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 ? +# +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' 'Derived calculations' +4 4 'Structure model' Other +# +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' pdbx_database_status +2 4 'Structure model' struct_conf +3 4 'Structure model' struct_conf_type +# +_pdbx_audit_revision_item.ordinal 1 +_pdbx_audit_revision_item.revision_ordinal 4 +_pdbx_audit_revision_item.data_content_type 'Structure model' +_pdbx_audit_revision_item.item '_pdbx_database_status.process_site' +# +_software.name TNT +_software.classification refinement +_software.version . +_software.citation_id ? +_software.pdbx_ordinal 1 +# +_pdbx_database_remark.id 700 +_pdbx_database_remark.text +;SHEET +THERE ARE SEVERAL SUBTLE ASPECTS OF THE SECONDARY STRUCTURE +OF THIS MOLECULE WHICH CANNOT CONVENIENTLY BE REPRESENTED +IN THE HELIX AND SHEET RECORDS BELOW. THESE ASPECTS +INFLUENCE THE REPRESENTATION OF HELIX 6 AND STRAND 3 OF +SHEET *S1*. THE PAPER CITED AS REFERENCE 26 ABOVE SHOULD +BE CONSULTED FOR THESE SUBTLETIES. +; +# +_pdbx_validate_rmsd_bond.id 1 +_pdbx_validate_rmsd_bond.PDB_model_num 1 +_pdbx_validate_rmsd_bond.auth_atom_id_1 CD +_pdbx_validate_rmsd_bond.auth_asym_id_1 A +_pdbx_validate_rmsd_bond.auth_comp_id_1 GLU +_pdbx_validate_rmsd_bond.auth_seq_id_1 11 +_pdbx_validate_rmsd_bond.PDB_ins_code_1 ? +_pdbx_validate_rmsd_bond.label_alt_id_1 ? +_pdbx_validate_rmsd_bond.auth_atom_id_2 OE1 +_pdbx_validate_rmsd_bond.auth_asym_id_2 A +_pdbx_validate_rmsd_bond.auth_comp_id_2 GLU +_pdbx_validate_rmsd_bond.auth_seq_id_2 11 +_pdbx_validate_rmsd_bond.PDB_ins_code_2 ? +_pdbx_validate_rmsd_bond.label_alt_id_2 ? +_pdbx_validate_rmsd_bond.bond_value 1.183 +_pdbx_validate_rmsd_bond.bond_target_value 1.252 +_pdbx_validate_rmsd_bond.bond_deviation -0.069 +_pdbx_validate_rmsd_bond.bond_standard_deviation 0.011 +_pdbx_validate_rmsd_bond.linker_flag N +# +loop_ +_pdbx_validate_rmsd_angle.id +_pdbx_validate_rmsd_angle.PDB_model_num +_pdbx_validate_rmsd_angle.auth_atom_id_1 +_pdbx_validate_rmsd_angle.auth_asym_id_1 +_pdbx_validate_rmsd_angle.auth_comp_id_1 +_pdbx_validate_rmsd_angle.auth_seq_id_1 +_pdbx_validate_rmsd_angle.PDB_ins_code_1 +_pdbx_validate_rmsd_angle.label_alt_id_1 +_pdbx_validate_rmsd_angle.auth_atom_id_2 +_pdbx_validate_rmsd_angle.auth_asym_id_2 +_pdbx_validate_rmsd_angle.auth_comp_id_2 +_pdbx_validate_rmsd_angle.auth_seq_id_2 +_pdbx_validate_rmsd_angle.PDB_ins_code_2 +_pdbx_validate_rmsd_angle.label_alt_id_2 +_pdbx_validate_rmsd_angle.auth_atom_id_3 +_pdbx_validate_rmsd_angle.auth_asym_id_3 +_pdbx_validate_rmsd_angle.auth_comp_id_3 +_pdbx_validate_rmsd_angle.auth_seq_id_3 +_pdbx_validate_rmsd_angle.PDB_ins_code_3 +_pdbx_validate_rmsd_angle.label_alt_id_3 +_pdbx_validate_rmsd_angle.angle_value +_pdbx_validate_rmsd_angle.angle_target_value +_pdbx_validate_rmsd_angle.angle_deviation +_pdbx_validate_rmsd_angle.angle_standard_deviation +_pdbx_validate_rmsd_angle.linker_flag +1 1 NE A ARG 8 ? ? CZ A ARG 8 ? ? NH1 A ARG 8 ? ? 124.96 120.30 4.66 0.50 N +2 1 NE A ARG 8 ? ? CZ A ARG 8 ? ? NH2 A ARG 8 ? ? 116.69 120.30 -3.61 0.50 N +3 1 CD A ARG 14 ? ? NE A ARG 14 ? ? CZ A ARG 14 ? ? 132.35 123.60 8.75 1.40 N +4 1 NE A ARG 14 ? ? CZ A ARG 14 ? ? NH1 A ARG 14 ? ? 124.61 120.30 4.31 0.50 N +5 1 NE A ARG 14 ? ? CZ A ARG 14 ? ? NH2 A ARG 14 ? ? 115.29 120.30 -5.01 0.50 N +6 1 CB A ASP 20 ? ? CG A ASP 20 ? ? OD1 A ASP 20 ? ? 123.78 118.30 5.48 0.90 N +7 1 CB A ASP 47 ? ? CG A ASP 47 ? ? OD1 A ASP 47 ? ? 124.42 118.30 6.12 0.90 N +8 1 CB A ASP 47 ? ? CG A ASP 47 ? ? OD2 A ASP 47 ? ? 112.25 118.30 -6.05 0.90 N +9 1 CB A ASP 61 ? ? CG A ASP 61 ? ? OD2 A ASP 61 ? ? 112.40 118.30 -5.90 0.90 N +10 1 CB A ASP 70 ? ? CG A ASP 70 ? ? OD1 A ASP 70 ? ? 124.36 118.30 6.06 0.90 N +11 1 CB A ASP 72 ? ? CG A ASP 72 ? ? OD1 A ASP 72 ? ? 123.79 118.30 5.49 0.90 N +12 1 NE A ARG 80 ? ? CZ A ARG 80 ? ? NH1 A ARG 80 ? ? 126.32 120.30 6.02 0.50 N +13 1 NE A ARG 80 ? ? CZ A ARG 80 ? ? NH2 A ARG 80 ? ? 115.89 120.30 -4.41 0.50 N +14 1 CB A ASP 92 ? ? CG A ASP 92 ? ? OD1 A ASP 92 ? ? 125.76 118.30 7.46 0.90 N +15 1 CB A ASP 92 ? ? CG A ASP 92 ? ? OD2 A ASP 92 ? ? 110.61 118.30 -7.69 0.90 N +16 1 NE A ARG 95 ? ? CZ A ARG 95 ? ? NH2 A ARG 95 ? ? 123.31 120.30 3.01 0.50 N +17 1 NE A ARG 154 ? ? CZ A ARG 154 ? ? NH1 A ARG 154 ? ? 124.53 120.30 4.23 0.50 N +18 1 NE A ARG 154 ? ? CZ A ARG 154 ? ? NH2 A ARG 154 ? ? 116.83 120.30 -3.47 0.50 N +19 1 N A ASN 163 ? ? CA A ASN 163 ? ? CB A ASN 163 ? ? 97.98 110.60 -12.62 1.80 N +# +_pdbx_validate_torsion.id 1 +_pdbx_validate_torsion.PDB_model_num 1 +_pdbx_validate_torsion.auth_comp_id ARG +_pdbx_validate_torsion.auth_asym_id A +_pdbx_validate_torsion.auth_seq_id 125 +_pdbx_validate_torsion.PDB_ins_code ? +_pdbx_validate_torsion.label_alt_id ? +_pdbx_validate_torsion.phi -102.65 +_pdbx_validate_torsion.psi 79.91 +# +loop_ +_pdbx_entity_nonpoly.entity_id +_pdbx_entity_nonpoly.name +_pdbx_entity_nonpoly.comp_id +2 BETA-MERCAPTOETHANOL BME +3 water HOH +# diff --git a/tests/data/1l58.pdb b/tests/data/1l58.pdb new file mode 100644 index 00000000..6fb5acc8 --- /dev/null +++ b/tests/data/1l58.pdb @@ -0,0 +1,2004 @@ +HEADER HYDROLASE (O-GLYCOSYL) 06-MAY-91 1L58 +TITLE ANALYSIS OF THE INTERACTION BETWEEN CHARGED SIDE CHAINS AND THE ALPHA- +TITLE 2 HELIX DIPOLE USING DESIGNED THERMOSTABLE MUTANTS OF PHAGE T4 LYSOZYME +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: T4 LYSOZYME; +COMPND 3 CHAIN: A; +COMPND 4 EC: 3.2.1.17; +COMPND 5 ENGINEERED: YES +SOURCE MOL_ID: 1; +SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROBACTERIA PHAGE T4; +SOURCE 3 ORGANISM_TAXID: 10665; +SOURCE 4 ORGAN: EGG; +SOURCE 5 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; +SOURCE 6 EXPRESSION_SYSTEM_PLASMID: M13 +KEYWDS HYDROLASE (O-GLYCOSYL) +EXPDTA X-RAY DIFFRACTION +AUTHOR H.NICHOLSON,B.W.MATTHEWS +REVDAT 4 29-NOV-17 1L58 1 HELIX +REVDAT 3 02-MAR-10 1L58 1 SCALE1 SCALE2 SCALE3 +REVDAT 2 24-FEB-09 1L58 1 VERSN +REVDAT 1 15-OCT-91 1L58 0 +JRNL AUTH H.NICHOLSON,W.BECKTEL,B.W.MATTHEWS +JRNL REF TO BE PUBLISHED +JRNL REFN +REMARK 1 +REMARK 1 REFERENCE 1 +REMARK 1 AUTH H.NICHOLSON,D.E.ANDERSON,S.DAO-PIN,B.W.MATTHEWS +REMARK 1 TITL ANALYSIS OF THE INTERACTION BETWEEN CHARGED SIDE CHAINS AND +REMARK 1 TITL 2 THE ALPHA-HELIX DIPOLE USING DESIGNED THERMOSTABLE MUTANTS +REMARK 1 TITL 3 OF PHAGE T4 LYSOZYME +REMARK 1 REF BIOCHEMISTRY V. 30 9816 1991 +REMARK 1 REFN ISSN 0006-2960 +REMARK 1 REFERENCE 2 +REMARK 1 AUTH S.DAOPIN,E.ANDERSON,W.BAASE,F.W.DAHLQUIST,B.W.MATTHEWS +REMARK 1 TITL THE STRUCTURAL AND THERMODYNAMIC CONSEQUENCES OF BURYING A +REMARK 1 TITL 2 CHARGED RESIDUE WITHIN THE HYDROPHOBIC CORE OF T4 LYSOZYME +REMARK 1 REF TO BE PUBLISHED +REMARK 1 REFN +REMARK 1 REFERENCE 3 +REMARK 1 AUTH X.-J.ZHANG,W.A.BAASE,B.W.MATTHEWS +REMARK 1 TITL MULTIPLE STABILIZING ALANINE REPLACEMENTS WITHIN ALPHA-HELIX +REMARK 1 TITL 2 126-134 OF T4 LYSOZYME HAVE INDEPENDENT, ADDITIVE EFFECTS ON +REMARK 1 TITL 3 BOTH STRUCTURE AND STABILITY +REMARK 1 REF TO BE PUBLISHED +REMARK 1 REFN +REMARK 1 REFERENCE 4 +REMARK 1 AUTH U.H.SAUER,S.DAO-PIN,B.W.MATTHEWS +REMARK 1 TITL TOLERANCE OF T4 LYSOZYME TO PROLINE SUBSTITUTIONS WITHIN THE +REMARK 1 TITL 2 LONG INTERDOMAIN ALPHA-HELIX ILLUSTRATES THE ADAPTABILITY OF +REMARK 1 TITL 3 PROTEINS TO POTENTIALLY DESTABILIZING LESIONS +REMARK 1 REF TO BE PUBLISHED +REMARK 1 REFN +REMARK 1 REFERENCE 5 +REMARK 1 AUTH D.W.HEINZ,W.A.BAASE,B.W.MATTHEWS +REMARK 1 TITL TOLERANCE OF T4 LYSOZYME TO MULTIPLE XAA (RIGHT ARROW) ALA +REMARK 1 TITL 2 SUBSTITUTIONS: A POLYALANINE ALPHA-HELIX CONTAINING TEN +REMARK 1 TITL 3 CONSECUTIVE ALANINES +REMARK 1 REF TO BE PUBLISHED +REMARK 1 REFN +REMARK 1 REFERENCE 6 +REMARK 1 AUTH S.DAO-PIN,E.SODERLIND,W.A.BAASE,J.A.WOZNIAK,U.SAUER, +REMARK 1 AUTH 2 B.W.MATTHEWS +REMARK 1 TITL CUMULATIVE SITE-DIRECTED CHARGE-CHANGE REPLACEMENTS IN +REMARK 1 TITL 2 BACTERIOPHAGE T4 LYSOZYME SUGGEST THAT LONG-RANGE +REMARK 1 TITL 3 ELECTROSTATIC INTERACTIONS CONTRIBUTE LITTLE TO PROTEIN +REMARK 1 TITL 4 STABILITY +REMARK 1 REF J.MOL.BIOL. V. 221 873 1991 +REMARK 1 REFN ISSN 0022-2836 +REMARK 1 REFERENCE 7 +REMARK 1 AUTH S.DAOPIN,T.ALBER,W.A.BAASE,J.A.WOZNIAK,B.W.MATTHEWS +REMARK 1 TITL STRUCTURAL AND THERMODYNAMIC ANALYSIS OF THE PACKING OF TWO +REMARK 1 TITL 2 ALPHA-HELICES IN BACTERIOPHAGE T4 LYSOZYME +REMARK 1 REF J.MOL.BIOL. V. 221 647 1991 +REMARK 1 REFN ISSN 0022-2836 +REMARK 1 REFERENCE 8 +REMARK 1 AUTH S.DAO-PIN,U.SAUER,H.NICHOLSON,B.W.MATTHEWS +REMARK 1 TITL CONTRIBUTIONS OF ENGINEERED SURFACE SALT BRIDGES TO THE +REMARK 1 TITL 2 STABILITY OF T4 LYSOZYME DETERMINED BY DIRECTED MUTAGENESIS +REMARK 1 REF BIOCHEMISTRY V. 30 7142 1991 +REMARK 1 REFN ISSN 0006-2960 +REMARK 1 REFERENCE 9 +REMARK 1 AUTH X.-J.ZHANG,W.A.BAASE,B.W.MATTHEWS +REMARK 1 TITL TOWARD A SIMPLIFICATION OF THE PROTEIN FOLDING PROBLEM: A +REMARK 1 TITL 2 STABILIZING POLYALANINE ALPHA-HELIX ENGINEERED IN T4 +REMARK 1 TITL 3 LYSOZYME +REMARK 1 REF BIOCHEMISTRY V. 30 2012 1991 +REMARK 1 REFN ISSN 0006-2960 +REMARK 1 REFERENCE 10 +REMARK 1 AUTH P.E.PJURA,M.MATSUMURA,J.A.WOZNIAK,B.W.MATTHEWS +REMARK 1 TITL STRUCTURE OF A THERMOSTABLE DISULFIDE-BRIDGE MUTANT OF PHAGE +REMARK 1 TITL 2 T4 LYSOZYME SHOWS THAT AN ENGINEERED CROSSLINK IN A FLEXIBLE +REMARK 1 TITL 3 REGION DOES NOT INCREASE THE RIGIDITY OF THE FOLDED PROTEIN +REMARK 1 REF BIOCHEMISTRY V. 29 2592 1990 +REMARK 1 REFN ISSN 0006-2960 +REMARK 1 REFERENCE 11 +REMARK 1 AUTH M.MATSUMURA,J.A.WOZNIAK,S.DAO-PIN,B.W.MATTHEWS +REMARK 1 TITL STRUCTURAL STUDIES OF MUTANTS OF T4 LYSOZYME THAT ALTER +REMARK 1 TITL 2 HYDROPHOBIC STABILIZATION +REMARK 1 REF J.BIOL.CHEM. V. 264 16059 1989 +REMARK 1 REFN ISSN 0021-9258 +REMARK 1 REFERENCE 12 +REMARK 1 AUTH L.H.WEAVER,T.M.GRAY,M.G.GRUETTER,D.E.ANDERSON,J.A.WOZNIAK, +REMARK 1 AUTH 2 F.W.DAHLQUIST,B.W.MATTHEWS +REMARK 1 TITL HIGH-RESOLUTION STRUCTURE OF THE TEMPERATURE-SENSITIVE +REMARK 1 TITL 2 MUTANT OF PHAGE LYSOZYME, ARG 96 (RIGHT ARROW) HIS +REMARK 1 REF BIOCHEMISTRY V. 28 3793 1989 +REMARK 1 REFN ISSN 0006-2960 +REMARK 1 REFERENCE 13 +REMARK 1 AUTH H.NICHOLSON,E.SODERLIND,D.E.TRONRUD,B.W.MATTHEWS +REMARK 1 TITL CONTRIBUTIONS OF LEFT-HANDED HELICAL RESIDUES TO THE +REMARK 1 TITL 2 STRUCTURE AND STABILITY OF BACTERIOPHAGE T4 LYSOZYME +REMARK 1 REF J.MOL.BIOL. V. 210 181 1989 +REMARK 1 REFN ISSN 0022-2836 +REMARK 1 REFERENCE 14 +REMARK 1 AUTH M.MATSUMURA,W.J.BECKTEL,B.W.MATTHEWS +REMARK 1 TITL HYDROPHOBIC STABILIZATION IN T4 LYSOZYME DETERMINED DIRECTLY +REMARK 1 TITL 2 BY MULTIPLE SUBSTITUTIONS OF ILE 3 +REMARK 1 REF NATURE V. 334 406 1988 +REMARK 1 REFN ISSN 0028-0836 +REMARK 1 REFERENCE 15 +REMARK 1 AUTH H.NICHOLSON,W.J.BECKTEL,B.W.MATTHEWS +REMARK 1 TITL ENHANCED PROTEIN THERMOSTABILITY FROM DESIGNED MUTATIONS +REMARK 1 TITL 2 THAT INTERACT WITH ALPHA-HELIX DIPOLES +REMARK 1 REF NATURE V. 336 651 1988 +REMARK 1 REFN ISSN 0028-0836 +REMARK 1 REFERENCE 16 +REMARK 1 AUTH T.ALBER,J.A.BELL,S.DAO-PIN,H.NICHOLSON,J.A.WOZNIAK S.COOK, +REMARK 1 AUTH 2 B.W.MATTHEWS +REMARK 1 TITL REPLACEMENTS OF PRO86 IN PHAGE T4 LYSOZYME EXTEND AN +REMARK 1 TITL 2 ALPHA-HELIX BUT DO NOT ALTER PROTEIN STABILITY +REMARK 1 REF SCIENCE V. 239 631 1988 +REMARK 1 REFN ISSN 0036-8075 +REMARK 1 REFERENCE 17 +REMARK 1 AUTH B.W.MATTHEWS,H.NICHOLSON,W.J.BECKTEL +REMARK 1 TITL ENHANCED PROTEIN THERMOSTABILITY FROM SITE-DIRECTED +REMARK 1 TITL 2 MUTATIONS THAT DECREASE THE ENTROPY OF UNFOLDING +REMARK 1 REF PROC.NATL.ACAD.SCI.USA V. 84 6663 1987 +REMARK 1 REFN ISSN 0027-8424 +REMARK 1 REFERENCE 18 +REMARK 1 AUTH T.M.GRAY,B.W.MATTHEWS +REMARK 1 TITL STRUCTURAL ANALYSIS OF THE TEMPERATURE-SENSITIVE MUTANT OF +REMARK 1 TITL 2 BACTERIOPHAGE T4 LYSOZYME, GLYCINE 156 (RIGHT ARROW) +REMARK 1 TITL 3 ASPARTIC ACID +REMARK 1 REF J.BIOL.CHEM. V. 262 16858 1987 +REMARK 1 REFN ISSN 0021-9258 +REMARK 1 REFERENCE 19 +REMARK 1 AUTH T.ALBER,S.DAO-PIN,K.WILSON,J.A.WOZNIAK,S.P.COOK,B.W.MATTHEWS +REMARK 1 TITL CONTRIBUTIONS OF HYDROGEN BONDS OF THR 157 TO THE +REMARK 1 TITL 2 THERMODYNAMIC STABILITY OF PHAGE T4 LYSOZYME +REMARK 1 REF NATURE V. 330 41 1987 +REMARK 1 REFN ISSN 0028-0836 +REMARK 1 REFERENCE 20 +REMARK 1 AUTH M.G.GRUETTER,T.M.GRAY,L.H.WEAVER,T.ALBER,K.WILSON, +REMARK 1 AUTH 2 B.W.MATTHEWS +REMARK 1 TITL STRUCTURAL STUDIES OF MUTANTS OF THE LYSOZYME OF +REMARK 1 TITL 2 BACTERIOPHAGE T4. THE TEMPERATURE-SENSITIVE MUTANT PROTEIN +REMARK 1 TITL 3 THR157 (RIGHT ARROW) ILE +REMARK 1 REF J.MOL.BIOL. V. 197 315 1987 +REMARK 1 REFN ISSN 0022-2836 +REMARK 1 REFERENCE 21 +REMARK 1 AUTH L.H.WEAVER,B.W.MATTHEWS +REMARK 1 TITL STRUCTURE OF BACTERIOPHAGE T4 LYSOZYME REFINED AT 1.7 +REMARK 1 TITL 2 ANGSTROMS RESOLUTION +REMARK 1 REF J.MOL.BIOL. V. 193 189 1987 +REMARK 1 REFN ISSN 0022-2836 +REMARK 1 REFERENCE 22 +REMARK 1 AUTH T.ALBER,S.DAO-PIN,J.A.NYE,D.C.MUCHMORE,B.W.MATTHEWS +REMARK 1 TITL TEMPERATURE-SENSITIVE MUTATIONS OF BACTERIOPHAGE T4 LYSOZYME +REMARK 1 TITL 2 OCCUR AT SITES WITH LOW MOBILITY AND LOW SOLVENT +REMARK 1 TITL 3 ACCESSIBILITY IN THE FOLDED PROTEIN +REMARK 1 REF BIOCHEMISTRY V. 26 3754 1987 +REMARK 1 REFN ISSN 0006-2960 +REMARK 1 REFERENCE 23 +REMARK 1 AUTH B.W.MATTHEWS,M.G.GRUETTER,W.F.ANDERSON,S.J.REMINGTON +REMARK 1 TITL COMMON PRECURSOR OF LYSOZYMES OF HEN EGG-WHITE AND +REMARK 1 TITL 2 BACTERIOPHAGE T4 +REMARK 1 REF NATURE V. 290 334 1981 +REMARK 1 REFN ISSN 0028-0836 +REMARK 1 REFERENCE 24 +REMARK 1 AUTH W.F.ANDERSON,M.G.GRUETTER,S.J.REMINGTON,L.H.WEAVER, +REMARK 1 AUTH 2 B.W.MATTHEWS +REMARK 1 TITL CRYSTALLOGRAPHIC DETERMINATION OF THE MODE OF BINDING OF +REMARK 1 TITL 2 OLIGOSACCHARIDES TO T4 BACTERIOPHAGE LYSOZYME. IMPLICATIONS +REMARK 1 TITL 3 FOR THE MECHANISM OF CATALYSIS +REMARK 1 REF J.MOL.BIOL. V. 147 523 1981 +REMARK 1 REFN ISSN 0022-2836 +REMARK 1 REFERENCE 25 +REMARK 1 AUTH B.W.MATTHEWS,S.J.REMINGTON,M.G.GRUETTER,W.F.ANDERSON +REMARK 1 TITL RELATION BETWEEN HEN EGG WHITE LYSOZYME AND BACTERIOPHAGE T4 +REMARK 1 TITL 2 LYSOZYME. EVOLUTIONARY IMPLICATIONS +REMARK 1 REF J.MOL.BIOL. V. 147 545 1981 +REMARK 1 REFN ISSN 0022-2836 +REMARK 1 REFERENCE 26 +REMARK 1 AUTH S.J.REMINGTON,W.F.ANDERSON,J.OWEN,L.F.TENEYCK,C.T.GRAINGER, +REMARK 1 AUTH 2 B.W.MATTHEWS +REMARK 1 TITL STRUCTURE OF THE LYSOZYME FROM BACTERIOPHAGE T4, AN ELECTRON +REMARK 1 TITL 2 DENSITY MAP AT 2.4 ANGSTROMS RESOLUTION +REMARK 1 REF J.MOL.BIOL. V. 118 81 1978 +REMARK 1 REFN ISSN 0022-2836 +REMARK 1 REFERENCE 27 +REMARK 1 AUTH S.J.REMINGTON,L.F.TENEYCK,B.W.MATTHEWS +REMARK 1 TITL ATOMIC COORDINATES FOR T4 PHAGE LYSOZYME +REMARK 1 REF BIOCHEM.BIOPHYS.RES.COMMUN. V. 75 265 1977 +REMARK 1 REFN ISSN 0006-291X +REMARK 1 REFERENCE 28 +REMARK 1 AUTH B.W.MATTHEWS +REMARK 1 TITL COMPARISON OF THE PREDICTED AND OBSERVED SECONDARY STRUCTURE +REMARK 1 TITL 2 OF T4 PHAGE LYSOZYME +REMARK 1 REF BIOCHIM.BIOPHYS.ACTA V. 405 442 1975 +REMARK 1 REFN ISSN 0006-3002 +REMARK 1 REFERENCE 29 +REMARK 1 AUTH B.W.MATTHEWS,S.J.REMINGTON +REMARK 1 TITL THE THREE DIMENSIONAL STRUCTURE OF THE LYSOZYME FROM +REMARK 1 TITL 2 BACTERIOPHAGE T4 +REMARK 1 REF PROC.NATL.ACAD.SCI.USA V. 71 4178 1974 +REMARK 1 REFN ISSN 0027-8424 +REMARK 1 REFERENCE 30 +REMARK 1 AUTH B.W.MATTHEWS,F.W.DAHLQUIST,A.Y.MAYNARD +REMARK 1 TITL CRYSTALLOGRAPHIC DATA FOR LYSOZYME FROM BACTERIOPHAGE T4 +REMARK 1 REF J.MOL.BIOL. V. 78 575 1973 +REMARK 1 REFN ISSN 0022-2836 +REMARK 2 +REMARK 2 RESOLUTION. 1.65 ANGSTROMS. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : TNT +REMARK 3 AUTHORS : TRONRUD,TEN EYCK,MATTHEWS +REMARK 3 +REMARK 3 DATA USED IN REFINEMENT. +REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.65 +REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 6.00 +REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL +REMARK 3 COMPLETENESS FOR RANGE (%) : NULL +REMARK 3 NUMBER OF REFLECTIONS : NULL +REMARK 3 +REMARK 3 USING DATA ABOVE SIGMA CUTOFF. +REMARK 3 CROSS-VALIDATION METHOD : NULL +REMARK 3 FREE R VALUE TEST SET SELECTION : NULL +REMARK 3 R VALUE (WORKING + TEST SET) : 0.167 +REMARK 3 R VALUE (WORKING SET) : NULL +REMARK 3 FREE R VALUE : NULL +REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL +REMARK 3 FREE R VALUE TEST SET COUNT : NULL +REMARK 3 +REMARK 3 USING ALL DATA, NO SIGMA CUTOFF. +REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL +REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : NULL +REMARK 3 FREE R VALUE (NO CUTOFF) : NULL +REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL +REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL +REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL +REMARK 3 +REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. +REMARK 3 PROTEIN ATOMS : 1307 +REMARK 3 NUCLEIC ACID ATOMS : 0 +REMARK 3 HETEROGEN ATOMS : 4 +REMARK 3 SOLVENT ATOMS : 151 +REMARK 3 +REMARK 3 WILSON B VALUE (FROM FCALC, A**2) : NULL +REMARK 3 +REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. RMS WEIGHT COUNT +REMARK 3 BOND LENGTHS (A) : 0.018 ; NULL ; NULL +REMARK 3 BOND ANGLES (DEGREES) : 2.260 ; NULL ; NULL +REMARK 3 TORSION ANGLES (DEGREES) : NULL ; NULL ; NULL +REMARK 3 PSEUDOROTATION ANGLES (DEGREES) : NULL ; NULL ; NULL +REMARK 3 TRIGONAL CARBON PLANES (A) : NULL ; NULL ; NULL +REMARK 3 GENERAL PLANES (A) : NULL ; NULL ; NULL +REMARK 3 ISOTROPIC THERMAL FACTORS (A**2) : NULL ; NULL ; NULL +REMARK 3 NON-BONDED CONTACTS (A) : NULL ; NULL ; NULL +REMARK 3 +REMARK 3 INCORRECT CHIRAL-CENTERS (COUNT) : 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 RESTRAINT LIBRARIES. +REMARK 3 STEREOCHEMISTRY : NULL +REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS : NULL +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: +REMARK 3 RESIDUES 162 - 164 IN WILD-TYPE AND ALL MUTANT LYSOZYMES +REMARK 3 ARE EXTREMELY MOBILE. THUS THE COORDINATES FOR THESE +REMARK 3 RESIDUES ARE VERY UNRELIABLE. +REMARK 4 +REMARK 4 1L58 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. +REMARK 100 THE DEPOSITION ID IS D_1000174585. +REMARK 200 +REMARK 200 EXPERIMENTAL DETAILS +REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION +REMARK 200 DATE OF DATA COLLECTION : NULL +REMARK 200 TEMPERATURE (KELVIN) : NULL +REMARK 200 PH : NULL +REMARK 200 NUMBER OF CRYSTALS USED : NULL +REMARK 200 +REMARK 200 SYNCHROTRON (Y/N) : NULL +REMARK 200 RADIATION SOURCE : NULL +REMARK 200 BEAMLINE : NULL +REMARK 200 X-RAY GENERATOR MODEL : NULL +REMARK 200 MONOCHROMATIC OR LAUE (M/L) : NULL +REMARK 200 WAVELENGTH OR RANGE (A) : NULL +REMARK 200 MONOCHROMATOR : NULL +REMARK 200 OPTICS : NULL +REMARK 200 +REMARK 200 DETECTOR TYPE : NULL +REMARK 200 DETECTOR MANUFACTURER : NULL +REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL +REMARK 200 DATA SCALING SOFTWARE : NULL +REMARK 200 +REMARK 200 NUMBER OF UNIQUE REFLECTIONS : NULL +REMARK 200 RESOLUTION RANGE HIGH (A) : NULL +REMARK 200 RESOLUTION RANGE LOW (A) : NULL +REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL +REMARK 200 +REMARK 200 OVERALL. +REMARK 200 COMPLETENESS FOR RANGE (%) : NULL +REMARK 200 DATA REDUNDANCY : NULL +REMARK 200 R MERGE (I) : NULL +REMARK 200 R SYM (I) : NULL +REMARK 200 FOR THE DATA SET : NULL +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: NULL +REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL +REMARK 200 SOFTWARE USED: NULL +REMARK 200 STARTING MODEL: NULL +REMARK 200 +REMARK 200 REMARK: NULL +REMARK 280 +REMARK 280 CRYSTAL +REMARK 280 SOLVENT CONTENT, VS (%): 56.18 +REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.81 +REMARK 280 +REMARK 280 CRYSTALLIZATION CONDITIONS: NULL +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY +REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 32 2 1 +REMARK 290 +REMARK 290 SYMOP SYMMETRY +REMARK 290 NNNMMM OPERATOR +REMARK 290 1555 X,Y,Z +REMARK 290 2555 -Y,X-Y,Z+2/3 +REMARK 290 3555 -X+Y,-X,Z+1/3 +REMARK 290 4555 Y,X,-Z +REMARK 290 5555 X-Y,-Y,-Z+1/3 +REMARK 290 6555 -X,-X+Y,-Z+2/3 +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 -0.500000 -0.866025 0.000000 0.00000 +REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000 +REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 64.73333 +REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000 +REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000 +REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 32.36667 +REMARK 290 SMTRY1 4 -0.500000 0.866025 0.000000 0.00000 +REMARK 290 SMTRY2 4 0.866025 0.500000 0.000000 0.00000 +REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 5 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 32.36667 +REMARK 290 SMTRY1 6 -0.500000 -0.866025 0.000000 0.00000 +REMARK 290 SMTRY2 6 -0.866025 0.500000 0.000000 0.00000 +REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 64.73333 +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: MONOMERIC +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +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 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS +REMARK 500 +REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES +REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE +REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) +REMARK 500 +REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 +REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 +REMARK 500 +REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION +REMARK 500 GLU A 11 CD GLU A 11 OE1 -0.069 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: COVALENT BOND ANGLES +REMARK 500 +REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES +REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE +REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) +REMARK 500 +REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 +REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 +REMARK 500 +REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 +REMARK 500 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 4.7 DEGREES +REMARK 500 ARG A 8 NE - CZ - NH2 ANGL. DEV. = -3.6 DEGREES +REMARK 500 ARG A 14 CD - NE - CZ ANGL. DEV. = 8.8 DEGREES +REMARK 500 ARG A 14 NE - CZ - NH1 ANGL. DEV. = 4.3 DEGREES +REMARK 500 ARG A 14 NE - CZ - NH2 ANGL. DEV. = -5.0 DEGREES +REMARK 500 ASP A 20 CB - CG - OD1 ANGL. DEV. = 5.5 DEGREES +REMARK 500 ASP A 47 CB - CG - OD1 ANGL. DEV. = 6.1 DEGREES +REMARK 500 ASP A 47 CB - CG - OD2 ANGL. DEV. = -6.0 DEGREES +REMARK 500 ASP A 61 CB - CG - OD2 ANGL. DEV. = -5.9 DEGREES +REMARK 500 ASP A 70 CB - CG - OD1 ANGL. DEV. = 6.1 DEGREES +REMARK 500 ASP A 72 CB - CG - OD1 ANGL. DEV. = 5.5 DEGREES +REMARK 500 ARG A 80 NE - CZ - NH1 ANGL. DEV. = 6.0 DEGREES +REMARK 500 ARG A 80 NE - CZ - NH2 ANGL. DEV. = -4.4 DEGREES +REMARK 500 ASP A 92 CB - CG - OD1 ANGL. DEV. = 7.5 DEGREES +REMARK 500 ASP A 92 CB - CG - OD2 ANGL. DEV. = -7.7 DEGREES +REMARK 500 ARG A 95 NE - CZ - NH2 ANGL. DEV. = 3.0 DEGREES +REMARK 500 ARG A 154 NE - CZ - NH1 ANGL. DEV. = 4.2 DEGREES +REMARK 500 ARG A 154 NE - CZ - NH2 ANGL. DEV. = -3.5 DEGREES +REMARK 500 ASN A 163 N - CA - CB ANGL. DEV. = -12.6 DEGREES +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: TORSION ANGLES +REMARK 500 +REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: +REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) +REMARK 500 +REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- +REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 +REMARK 500 +REMARK 500 M RES CSSEQI PSI PHI +REMARK 500 ARG A 125 79.91 -102.65 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 700 +REMARK 700 SHEET +REMARK 700 THERE ARE SEVERAL SUBTLE ASPECTS OF THE SECONDARY STRUCTURE +REMARK 700 OF THIS MOLECULE WHICH CANNOT CONVENIENTLY BE REPRESENTED +REMARK 700 IN THE HELIX AND SHEET RECORDS BELOW. THESE ASPECTS +REMARK 700 INFLUENCE THE REPRESENTATION OF HELIX 6 AND STRAND 3 OF +REMARK 700 SHEET *S1*. THE PAPER CITED AS REFERENCE 26 ABOVE SHOULD +REMARK 700 BE CONSULTED FOR THESE SUBTLETIES. +REMARK 800 +REMARK 800 SITE +REMARK 800 SITE_IDENTIFIER: AC1 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BME A 165 +DBREF 1L58 A 1 164 UNP P00720 LYS_BPT4 1 164 +SEQADV 1L58 ALA A 143 UNP P00720 PRO 143 CONFLICT +SEQRES 1 A 164 MET ASN ILE PHE GLU MET LEU ARG ILE ASP GLU GLY LEU +SEQRES 2 A 164 ARG LEU LYS ILE TYR LYS ASP THR GLU GLY TYR TYR THR +SEQRES 3 A 164 ILE GLY ILE GLY HIS LEU LEU THR LYS SER PRO SER LEU +SEQRES 4 A 164 ASN ALA ALA LYS SER GLU LEU ASP LYS ALA ILE GLY ARG +SEQRES 5 A 164 ASN CYS ASN GLY VAL ILE THR LYS ASP GLU ALA GLU LYS +SEQRES 6 A 164 LEU PHE ASN GLN ASP VAL ASP ALA ALA VAL ARG GLY ILE +SEQRES 7 A 164 LEU ARG ASN ALA LYS LEU LYS PRO VAL TYR ASP SER LEU +SEQRES 8 A 164 ASP ALA VAL ARG ARG CYS ALA LEU ILE ASN MET VAL PHE +SEQRES 9 A 164 GLN MET GLY GLU THR GLY VAL ALA GLY PHE THR ASN SER +SEQRES 10 A 164 LEU ARG MET LEU GLN GLN LYS ARG TRP ASP GLU ALA ALA +SEQRES 11 A 164 VAL ASN LEU ALA LYS SER ARG TRP TYR ASN GLN THR ALA +SEQRES 12 A 164 ASN ARG ALA LYS ARG VAL ILE THR THR PHE ARG THR GLY +SEQRES 13 A 164 THR TRP ASP ALA TYR LYS ASN LEU +HET BME A 165 4 +HETNAM BME BETA-MERCAPTOETHANOL +FORMUL 2 BME C2 H6 O S +FORMUL 3 HOH *151(H2 O) +HELIX 1 H1 ILE A 3 GLU A 11 1 9 +HELIX 2 H2 LEU A 39 ILE A 50 1 12 +HELIX 3 H3 LYS A 60 ARG A 80 1 21 +HELIX 4 H4 ALA A 82 SER A 90 1 9 +HELIX 5 H5 ALA A 93 MET A 106 1 14 +HELIX 6 H6 GLU A 108 GLY A 113 1 6 +HELIX 7 H7 THR A 115 GLN A 123 1 9 +HELIX 8 H8 TRP A 126 ALA A 134 1 9 +HELIX 9 H9 ARG A 137 GLN A 141 1 5 +HELIX 10 H10 ALA A 143 THR A 155 1 13 +SHEET 1 S1 4 GLY A 56 ILE A 58 0 +SHEET 2 S1 4 ARG A 14 ASP A 20 -1 O LEU A 15 N ILE A 58 +SHEET 3 S1 4 TYR A 24 ILE A 27 -1 O TYR A 24 N ASP A 20 +SHEET 4 S1 4 HIS A 31 LEU A 33 -1 N HIS A 31 O ILE A 27 +LINK SG CYS A 97 S2 BME A 165 1555 1555 2.37 +SITE 1 AC1 6 ILE A 3 ASN A 68 ALA A 93 CYS A 97 +SITE 2 AC1 6 ILE A 100 HOH A 317 +CRYST1 61.100 61.100 97.100 90.00 90.00 120.00 P 32 2 1 6 +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 0.016367 0.009449 0.000000 0.00000 +SCALE2 0.000000 0.018899 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.010299 0.00000 +ATOM 1 N MET A 1 44.321 -3.185 8.903 1.00 26.28 N +ATOM 2 CA MET A 1 43.864 -1.834 9.050 1.00 18.47 C +ATOM 3 C MET A 1 42.455 -1.889 9.570 1.00 20.68 C +ATOM 4 O MET A 1 41.770 -2.836 9.261 1.00 21.58 O +ATOM 5 CB MET A 1 43.845 -1.178 7.678 1.00 14.43 C +ATOM 6 CG MET A 1 43.302 0.212 7.776 1.00 44.34 C +ATOM 7 SD MET A 1 44.582 1.441 7.535 1.00 39.24 S +ATOM 8 CE MET A 1 46.093 0.564 7.897 1.00 46.61 C +ATOM 9 N ASN A 2 42.044 -0.898 10.371 1.00 16.00 N +ATOM 10 CA ASN A 2 40.704 -0.816 10.928 1.00 11.13 C +ATOM 11 C ASN A 2 40.324 0.640 10.959 1.00 15.47 C +ATOM 12 O ASN A 2 41.150 1.481 10.650 1.00 12.64 O +ATOM 13 CB ASN A 2 40.651 -1.474 12.331 1.00 9.50 C +ATOM 14 CG ASN A 2 41.645 -0.866 13.332 1.00 18.82 C +ATOM 15 OD1 ASN A 2 41.591 0.319 13.628 1.00 14.14 O +ATOM 16 ND2 ASN A 2 42.569 -1.653 13.859 1.00 16.49 N +ATOM 17 N ILE A 3 39.102 0.934 11.363 1.00 12.49 N +ATOM 18 CA ILE A 3 38.598 2.283 11.419 1.00 13.37 C +ATOM 19 C ILE A 3 39.459 3.274 12.239 1.00 15.36 C +ATOM 20 O ILE A 3 39.588 4.456 11.898 1.00 14.53 O +ATOM 21 CB ILE A 3 37.096 2.342 11.772 1.00 14.11 C +ATOM 22 CG1 ILE A 3 36.499 3.773 11.577 1.00 12.10 C +ATOM 23 CG2 ILE A 3 36.860 1.815 13.198 1.00 7.71 C +ATOM 24 CD1 ILE A 3 36.584 4.377 10.155 1.00 9.75 C +ATOM 25 N PHE A 4 39.977 2.847 13.377 1.00 9.28 N +ATOM 26 CA PHE A 4 40.765 3.757 14.208 1.00 9.52 C +ATOM 27 C PHE A 4 42.088 4.171 13.539 1.00 17.93 C +ATOM 28 O PHE A 4 42.503 5.322 13.600 1.00 13.65 O +ATOM 29 CB PHE A 4 41.021 3.062 15.558 1.00 11.51 C +ATOM 30 CG PHE A 4 39.780 3.017 16.367 1.00 17.66 C +ATOM 31 CD1 PHE A 4 38.983 1.864 16.356 1.00 15.91 C +ATOM 32 CD2 PHE A 4 39.396 4.128 17.135 1.00 16.51 C +ATOM 33 CE1 PHE A 4 37.798 1.830 17.120 1.00 17.92 C +ATOM 34 CE2 PHE A 4 38.224 4.094 17.911 1.00 16.05 C +ATOM 35 CZ PHE A 4 37.424 2.936 17.900 1.00 16.68 C +ATOM 36 N GLU A 5 42.802 3.183 12.963 1.00 11.20 N +ATOM 37 CA GLU A 5 44.022 3.474 12.243 1.00 14.21 C +ATOM 38 C GLU A 5 43.711 4.318 11.020 1.00 19.52 C +ATOM 39 O GLU A 5 44.478 5.178 10.656 1.00 17.88 O +ATOM 40 CB GLU A 5 44.683 2.189 11.748 1.00 13.01 C +ATOM 41 CG GLU A 5 45.117 1.250 12.903 1.00 26.30 C +ATOM 42 CD GLU A 5 45.610 -0.087 12.395 1.00 40.17 C +ATOM 43 OE1 GLU A 5 45.630 -0.393 11.223 1.00 33.12 O +ATOM 44 OE2 GLU A 5 46.004 -0.879 13.349 1.00 56.69 O +ATOM 45 N MET A 6 42.585 4.066 10.374 1.00 9.00 N +ATOM 46 CA MET A 6 42.239 4.840 9.213 1.00 9.60 C +ATOM 47 C MET A 6 42.028 6.302 9.584 1.00 14.96 C +ATOM 48 O MET A 6 42.525 7.264 8.967 1.00 14.63 O +ATOM 49 CB MET A 6 40.889 4.375 8.654 1.00 7.75 C +ATOM 50 CG MET A 6 40.551 4.909 7.248 1.00 7.69 C +ATOM 51 SD MET A 6 38.817 4.664 6.994 1.00 14.65 S +ATOM 52 CE MET A 6 38.636 4.651 5.175 1.00 8.89 C +ATOM 53 N LEU A 7 41.216 6.503 10.590 1.00 11.91 N +ATOM 54 CA LEU A 7 40.926 7.902 10.978 1.00 12.82 C +ATOM 55 C LEU A 7 42.144 8.576 11.599 1.00 19.71 C +ATOM 56 O LEU A 7 42.297 9.790 11.508 1.00 18.59 O +ATOM 57 CB LEU A 7 39.753 7.986 11.941 1.00 10.29 C +ATOM 58 CG LEU A 7 38.396 7.915 11.231 1.00 11.59 C +ATOM 59 CD1 LEU A 7 37.308 7.579 12.251 1.00 13.07 C +ATOM 60 CD2 LEU A 7 38.111 9.271 10.566 1.00 12.03 C +ATOM 61 N ARG A 8 43.006 7.786 12.256 1.00 14.43 N +ATOM 62 CA ARG A 8 44.211 8.374 12.835 1.00 18.09 C +ATOM 63 C ARG A 8 45.137 8.889 11.722 1.00 17.44 C +ATOM 64 O ARG A 8 45.793 9.924 11.890 1.00 18.73 O +ATOM 65 CB ARG A 8 44.843 7.462 13.879 1.00 17.55 C +ATOM 66 CG ARG A 8 46.256 7.818 14.221 1.00 31.34 C +ATOM 67 CD ARG A 8 46.310 8.776 15.394 1.00 40.85 C +ATOM 68 NE ARG A 8 47.657 9.248 15.719 1.00 50.94 N +ATOM 69 CZ ARG A 8 48.535 9.862 14.908 1.00 63.80 C +ATOM 70 NH1 ARG A 8 48.324 10.132 13.605 1.00 42.45 N +ATOM 71 NH2 ARG A 8 49.699 10.218 15.447 1.00 76.46 N +ATOM 72 N ILE A 9 45.113 8.235 10.543 1.00 15.60 N +ATOM 73 CA ILE A 9 45.893 8.707 9.416 1.00 18.54 C +ATOM 74 C ILE A 9 45.279 10.002 8.843 1.00 23.98 C +ATOM 75 O ILE A 9 45.942 11.015 8.653 1.00 19.02 O +ATOM 76 CB ILE A 9 46.142 7.613 8.353 1.00 18.10 C +ATOM 77 CG1 ILE A 9 47.176 6.547 8.757 1.00 14.22 C +ATOM 78 CG2 ILE A 9 46.381 8.148 6.938 1.00 16.50 C +ATOM 79 CD1 ILE A 9 46.910 5.227 8.075 1.00 17.20 C +ATOM 80 N ASP A 10 43.968 10.035 8.678 1.00 12.91 N +ATOM 81 CA ASP A 10 43.292 11.207 8.115 1.00 15.34 C +ATOM 82 C ASP A 10 43.237 12.444 8.999 1.00 14.21 C +ATOM 83 O ASP A 10 43.186 13.584 8.530 1.00 19.69 O +ATOM 84 CB ASP A 10 41.850 10.803 7.680 1.00 14.41 C +ATOM 85 CG ASP A 10 41.884 9.940 6.435 1.00 17.79 C +ATOM 86 OD1 ASP A 10 42.803 9.965 5.652 1.00 13.19 O +ATOM 87 OD2 ASP A 10 40.850 9.155 6.266 1.00 14.28 O +ATOM 88 N GLU A 11 43.152 12.230 10.301 1.00 12.02 N +ATOM 89 CA GLU A 11 42.987 13.370 11.173 1.00 18.23 C +ATOM 90 C GLU A 11 44.233 13.864 11.859 1.00 20.66 C +ATOM 91 O GLU A 11 44.295 15.020 12.268 1.00 21.43 O +ATOM 92 CB GLU A 11 41.946 13.021 12.255 1.00 16.00 C +ATOM 93 CG GLU A 11 40.590 12.720 11.621 1.00 11.38 C +ATOM 94 CD GLU A 11 39.813 13.899 11.143 1.00 23.46 C +ATOM 95 OE1 GLU A 11 38.766 13.779 10.605 1.00 16.71 O +ATOM 96 OE2 GLU A 11 40.320 15.054 11.421 1.00 20.11 O +ATOM 97 N GLY A 12 45.164 12.960 12.090 1.00 16.85 N +ATOM 98 CA GLY A 12 46.371 13.275 12.827 1.00 20.14 C +ATOM 99 C GLY A 12 46.100 13.284 14.337 1.00 23.09 C +ATOM 100 O GLY A 12 45.010 12.982 14.758 1.00 21.78 O +ATOM 101 N LEU A 13 47.097 13.625 15.160 1.00 20.52 N +ATOM 102 CA LEU A 13 46.947 13.748 16.611 1.00 17.60 C +ATOM 103 C LEU A 13 47.560 15.031 17.096 1.00 24.55 C +ATOM 104 O LEU A 13 48.732 15.201 16.937 1.00 21.47 O +ATOM 105 CB LEU A 13 47.671 12.616 17.326 1.00 26.49 C +ATOM 106 CG LEU A 13 47.773 12.730 18.848 1.00 25.72 C +ATOM 107 CD1 LEU A 13 46.399 12.700 19.497 1.00 30.29 C +ATOM 108 CD2 LEU A 13 48.486 11.476 19.331 1.00 42.01 C +ATOM 109 N ARG A 14 46.807 15.919 17.696 1.00 17.94 N +ATOM 110 CA ARG A 14 47.383 17.160 18.228 1.00 12.70 C +ATOM 111 C ARG A 14 46.927 17.255 19.664 1.00 25.09 C +ATOM 112 O ARG A 14 45.760 16.996 19.943 1.00 23.01 O +ATOM 113 CB ARG A 14 47.073 18.422 17.402 1.00 17.94 C +ATOM 114 CG ARG A 14 47.442 18.183 15.953 1.00 32.57 C +ATOM 115 CD ARG A 14 47.664 19.380 15.014 1.00 45.48 C +ATOM 116 NE ARG A 14 47.188 18.878 13.717 1.00 77.44 N +ATOM 117 CZ ARG A 14 46.750 19.497 12.620 1.00 86.36 C +ATOM 118 NH1 ARG A 14 46.746 20.834 12.445 1.00 45.04 N +ATOM 119 NH2 ARG A 14 46.324 18.693 11.643 1.00 68.19 N +ATOM 120 N LEU A 15 47.852 17.581 20.567 1.00 19.99 N +ATOM 121 CA LEU A 15 47.574 17.640 21.971 1.00 16.82 C +ATOM 122 C LEU A 15 47.256 19.038 22.471 1.00 30.08 C +ATOM 123 O LEU A 15 46.930 19.243 23.661 1.00 29.38 O +ATOM 124 CB LEU A 15 48.728 16.976 22.725 1.00 14.38 C +ATOM 125 CG LEU A 15 48.920 15.490 22.403 1.00 22.11 C +ATOM 126 CD1 LEU A 15 49.888 14.930 23.402 1.00 36.70 C +ATOM 127 CD2 LEU A 15 47.652 14.706 22.604 1.00 23.08 C +ATOM 128 N LYS A 16 47.316 20.012 21.557 1.00 15.39 N +ATOM 129 CA LYS A 16 47.011 21.389 21.944 1.00 25.97 C +ATOM 130 C LYS A 16 45.881 21.892 21.039 1.00 23.10 C +ATOM 131 O LYS A 16 45.800 21.380 19.930 1.00 29.77 O +ATOM 132 CB LYS A 16 48.296 22.250 21.835 1.00 29.60 C +ATOM 133 CG LYS A 16 48.089 23.752 22.034 1.00 64.32 C +ATOM 134 CD LYS A 16 48.521 24.276 23.410 1.00 80.86 C +ATOM 135 CE LYS A 16 47.352 24.727 24.303 1.00 84.79 C +ATOM 136 NZ LYS A 16 46.986 26.159 24.193 1.00 91.57 N +ATOM 137 N ILE A 17 44.987 22.827 21.497 1.00 16.89 N +ATOM 138 CA ILE A 17 43.901 23.353 20.655 1.00 16.09 C +ATOM 139 C ILE A 17 44.461 23.832 19.365 1.00 41.13 C +ATOM 140 O ILE A 17 45.479 24.510 19.350 1.00 27.45 O +ATOM 141 CB ILE A 17 43.105 24.469 21.288 1.00 20.40 C +ATOM 142 CG1 ILE A 17 42.264 23.843 22.409 1.00 22.51 C +ATOM 143 CG2 ILE A 17 42.179 25.163 20.273 1.00 20.37 C +ATOM 144 CD1 ILE A 17 41.569 24.871 23.328 1.00 17.95 C +ATOM 145 N TYR A 18 43.820 23.465 18.281 1.00 20.22 N +ATOM 146 CA TYR A 18 44.280 23.889 16.959 1.00 15.82 C +ATOM 147 C TYR A 18 43.124 24.241 16.083 1.00 19.97 C +ATOM 148 O TYR A 18 41.976 24.044 16.442 1.00 23.40 O +ATOM 149 CB TYR A 18 45.253 22.896 16.280 1.00 18.56 C +ATOM 150 CG TYR A 18 44.573 21.646 15.777 1.00 24.92 C +ATOM 151 CD1 TYR A 18 44.201 21.528 14.427 1.00 24.91 C +ATOM 152 CD2 TYR A 18 44.327 20.580 16.646 1.00 19.48 C +ATOM 153 CE1 TYR A 18 43.572 20.378 13.948 1.00 23.52 C +ATOM 154 CE2 TYR A 18 43.667 19.438 16.193 1.00 26.88 C +ATOM 155 CZ TYR A 18 43.277 19.350 14.849 1.00 24.10 C +ATOM 156 OH TYR A 18 42.672 18.219 14.404 1.00 30.80 O +ATOM 157 N LYS A 19 43.416 24.820 14.952 1.00 15.80 N +ATOM 158 CA LYS A 19 42.370 25.146 14.039 1.00 15.52 C +ATOM 159 C LYS A 19 42.330 24.126 12.912 1.00 41.08 C +ATOM 160 O LYS A 19 43.365 23.784 12.332 1.00 26.76 O +ATOM 161 CB LYS A 19 42.562 26.505 13.455 1.00 23.83 C +ATOM 162 CG LYS A 19 42.159 27.589 14.392 1.00 21.53 C +ATOM 163 CD LYS A 19 42.066 28.855 13.597 1.00 29.85 C +ATOM 164 CE LYS A 19 42.263 30.052 14.467 1.00 34.21 C +ATOM 165 NZ LYS A 19 41.479 31.194 13.961 1.00 52.16 N +ATOM 166 N ASP A 20 41.127 23.639 12.612 1.00 26.13 N +ATOM 167 CA ASP A 20 40.959 22.646 11.561 1.00 19.14 C +ATOM 168 C ASP A 20 41.015 23.261 10.156 1.00 31.71 C +ATOM 169 O ASP A 20 41.210 24.456 10.007 1.00 27.59 O +ATOM 170 CB ASP A 20 39.734 21.775 11.802 1.00 11.99 C +ATOM 171 CG ASP A 20 38.383 22.326 11.400 1.00 30.22 C +ATOM 172 OD1 ASP A 20 37.357 21.688 11.443 1.00 25.29 O +ATOM 173 OD2 ASP A 20 38.394 23.533 10.985 1.00 24.23 O +ATOM 174 N THR A 21 40.799 22.475 9.122 1.00 22.37 N +ATOM 175 CA THR A 21 40.915 23.039 7.778 1.00 31.19 C +ATOM 176 C THR A 21 40.003 24.206 7.548 1.00 46.55 C +ATOM 177 O THR A 21 40.346 25.098 6.754 1.00 31.41 O +ATOM 178 CB THR A 21 40.600 22.056 6.623 1.00 42.70 C +ATOM 179 OG1 THR A 21 39.212 21.792 6.685 1.00 41.33 O +ATOM 180 CG2 THR A 21 41.422 20.757 6.682 1.00 40.13 C +ATOM 181 N GLU A 22 38.817 24.141 8.182 1.00 31.62 N +ATOM 182 CA GLU A 22 37.768 25.160 8.047 1.00 21.14 C +ATOM 183 C GLU A 22 37.919 26.311 9.022 1.00 20.41 C +ATOM 184 O GLU A 22 37.038 27.127 9.166 1.00 43.68 O +ATOM 185 CB GLU A 22 36.418 24.531 8.351 1.00 22.62 C +ATOM 186 CG GLU A 22 36.049 23.343 7.456 1.00 47.30 C +ATOM 187 CD GLU A 22 35.562 23.754 6.086 1.00 58.56 C +ATOM 188 OE1 GLU A 22 35.246 22.951 5.223 1.00 73.65 O +ATOM 189 OE2 GLU A 22 35.527 25.056 5.912 1.00 61.09 O +ATOM 190 N GLY A 23 38.994 26.295 9.780 1.00 27.89 N +ATOM 191 CA GLY A 23 39.195 27.318 10.748 1.00 19.23 C +ATOM 192 C GLY A 23 38.561 27.028 12.088 1.00 41.35 C +ATOM 193 O GLY A 23 38.621 27.883 12.953 1.00 37.73 O +ATOM 194 N TYR A 24 37.973 25.854 12.327 1.00 33.35 N +ATOM 195 CA TYR A 24 37.400 25.642 13.662 1.00 22.60 C +ATOM 196 C TYR A 24 38.338 25.074 14.714 1.00 21.36 C +ATOM 197 O TYR A 24 39.300 24.324 14.444 1.00 22.95 O +ATOM 198 CB TYR A 24 36.190 24.758 13.629 1.00 23.41 C +ATOM 199 CG TYR A 24 35.186 25.229 12.673 1.00 30.69 C +ATOM 200 CD1 TYR A 24 34.636 24.335 11.762 1.00 32.49 C +ATOM 201 CD2 TYR A 24 34.727 26.549 12.709 1.00 43.35 C +ATOM 202 CE1 TYR A 24 33.645 24.748 10.873 1.00 39.34 C +ATOM 203 CE2 TYR A 24 33.729 26.972 11.841 1.00 36.37 C +ATOM 204 CZ TYR A 24 33.196 26.065 10.919 1.00 55.58 C +ATOM 205 OH TYR A 24 32.230 26.465 10.052 1.00 64.45 O +ATOM 206 N TYR A 25 38.007 25.442 15.941 1.00 22.65 N +ATOM 207 CA TYR A 25 38.753 25.006 17.092 1.00 21.95 C +ATOM 208 C TYR A 25 38.532 23.495 17.348 1.00 20.36 C +ATOM 209 O TYR A 25 37.378 23.050 17.520 1.00 16.12 O +ATOM 210 CB TYR A 25 38.376 25.890 18.294 1.00 24.98 C +ATOM 211 CG TYR A 25 39.039 27.253 18.224 1.00 36.56 C +ATOM 212 CD1 TYR A 25 38.267 28.425 18.309 1.00 38.89 C +ATOM 213 CD2 TYR A 25 40.423 27.366 18.074 1.00 32.54 C +ATOM 214 CE1 TYR A 25 38.859 29.683 18.249 1.00 33.01 C +ATOM 215 CE2 TYR A 25 41.036 28.623 18.021 1.00 41.77 C +ATOM 216 CZ TYR A 25 40.252 29.775 18.113 1.00 30.06 C +ATOM 217 OH TYR A 25 40.836 31.006 18.073 1.00 44.06 O +ATOM 218 N THR A 26 39.663 22.756 17.323 1.00 18.35 N +ATOM 219 CA THR A 26 39.727 21.310 17.381 1.00 19.81 C +ATOM 220 C THR A 26 40.858 20.873 18.303 1.00 21.48 C +ATOM 221 O THR A 26 41.759 21.638 18.572 1.00 15.91 O +ATOM 222 CB THR A 26 39.956 20.805 15.899 1.00 18.65 C +ATOM 223 OG1 THR A 26 38.982 21.361 15.048 1.00 19.80 O +ATOM 224 CG2 THR A 26 39.968 19.284 15.676 1.00 16.88 C +ATOM 225 N ILE A 27 40.805 19.619 18.765 1.00 16.45 N +ATOM 226 CA ILE A 27 41.850 19.010 19.594 1.00 20.73 C +ATOM 227 C ILE A 27 41.912 17.492 19.361 1.00 17.80 C +ATOM 228 O ILE A 27 40.958 16.896 18.880 1.00 16.28 O +ATOM 229 CB ILE A 27 41.702 19.364 21.087 1.00 28.53 C +ATOM 230 CG1 ILE A 27 43.043 19.201 21.835 1.00 19.82 C +ATOM 231 CG2 ILE A 27 40.588 18.510 21.726 1.00 20.81 C +ATOM 232 CD1 ILE A 27 43.197 20.226 22.917 1.00 23.10 C +ATOM 233 N GLY A 28 43.027 16.877 19.732 1.00 15.58 N +ATOM 234 CA GLY A 28 43.215 15.439 19.651 1.00 17.31 C +ATOM 235 C GLY A 28 43.204 14.889 18.253 1.00 21.39 C +ATOM 236 O GLY A 28 43.902 15.412 17.351 1.00 15.87 O +ATOM 237 N ILE A 29 42.394 13.827 18.096 1.00 14.87 N +ATOM 238 CA ILE A 29 42.218 13.176 16.795 1.00 12.93 C +ATOM 239 C ILE A 29 40.929 13.686 16.099 1.00 13.02 C +ATOM 240 O ILE A 29 39.923 13.007 16.078 1.00 16.28 O +ATOM 241 CB ILE A 29 42.245 11.645 16.930 1.00 12.74 C +ATOM 242 CG1 ILE A 29 43.577 11.295 17.608 1.00 19.26 C +ATOM 243 CG2 ILE A 29 42.103 10.977 15.542 1.00 16.32 C +ATOM 244 CD1 ILE A 29 43.518 10.137 18.606 1.00 20.58 C +ATOM 245 N GLY A 30 40.969 14.910 15.547 1.00 13.09 N +ATOM 246 CA GLY A 30 39.840 15.503 14.864 1.00 13.71 C +ATOM 247 C GLY A 30 38.623 15.808 15.747 1.00 14.12 C +ATOM 248 O GLY A 30 37.509 15.845 15.248 1.00 24.00 O +ATOM 249 N HIS A 31 38.781 16.024 17.074 1.00 13.53 N +ATOM 250 CA HIS A 31 37.596 16.259 17.888 1.00 9.76 C +ATOM 251 C HIS A 31 37.239 17.746 17.810 1.00 14.16 C +ATOM 252 O HIS A 31 37.964 18.579 18.392 1.00 17.48 O +ATOM 253 CB HIS A 31 37.808 15.863 19.379 1.00 6.33 C +ATOM 254 CG HIS A 31 36.584 16.150 20.240 1.00 15.44 C +ATOM 255 ND1 HIS A 31 35.487 15.288 20.314 1.00 13.35 N +ATOM 256 CD2 HIS A 31 36.272 17.201 21.065 1.00 22.53 C +ATOM 257 CE1 HIS A 31 34.553 15.835 21.116 1.00 10.56 C +ATOM 258 NE2 HIS A 31 35.007 16.977 21.592 1.00 17.31 N +ATOM 259 N LEU A 32 36.206 18.100 17.060 1.00 17.02 N +ATOM 260 CA LEU A 32 35.765 19.510 16.958 1.00 22.79 C +ATOM 261 C LEU A 32 35.308 20.047 18.319 1.00 20.52 C +ATOM 262 O LEU A 32 34.554 19.439 19.066 1.00 16.21 O +ATOM 263 CB LEU A 32 34.557 19.648 16.009 1.00 25.11 C +ATOM 264 CG LEU A 32 33.962 21.058 16.044 1.00 28.93 C +ATOM 265 CD1 LEU A 32 34.971 22.043 15.470 1.00 27.54 C +ATOM 266 CD2 LEU A 32 32.737 21.098 15.160 1.00 40.13 C +ATOM 267 N LEU A 33 35.741 21.197 18.669 1.00 12.47 N +ATOM 268 CA LEU A 33 35.304 21.727 19.946 1.00 30.33 C +ATOM 269 C LEU A 33 34.151 22.709 19.788 1.00 35.10 C +ATOM 270 O LEU A 33 33.153 22.645 20.493 1.00 20.83 O +ATOM 271 CB LEU A 33 36.442 22.416 20.740 1.00 15.52 C +ATOM 272 CG LEU A 33 37.467 21.395 21.184 1.00 22.57 C +ATOM 273 CD1 LEU A 33 38.759 22.127 21.470 1.00 16.63 C +ATOM 274 CD2 LEU A 33 36.964 20.741 22.473 1.00 11.60 C +ATOM 275 N THR A 34 34.323 23.667 18.882 1.00 18.75 N +ATOM 276 CA THR A 34 33.302 24.675 18.690 1.00 27.84 C +ATOM 277 C THR A 34 33.459 25.336 17.331 1.00 29.26 C +ATOM 278 O THR A 34 34.563 25.420 16.806 1.00 28.56 O +ATOM 279 CB THR A 34 33.340 25.753 19.830 1.00 33.10 C +ATOM 280 OG1 THR A 34 32.283 26.683 19.650 1.00 32.05 O +ATOM 281 CG2 THR A 34 34.666 26.526 19.917 1.00 24.84 C +ATOM 282 N LYS A 35 32.366 25.829 16.768 1.00 23.52 N +ATOM 283 CA LYS A 35 32.461 26.569 15.519 1.00 31.85 C +ATOM 284 C LYS A 35 32.709 28.047 15.847 1.00 43.22 C +ATOM 285 O LYS A 35 33.092 28.872 15.035 1.00 43.96 O +ATOM 286 CB LYS A 35 31.271 26.342 14.612 1.00 25.60 C +ATOM 287 CG LYS A 35 31.231 24.909 14.103 1.00 29.00 C +ATOM 288 CD LYS A 35 30.113 24.652 13.120 1.00 35.91 C +ATOM 289 CE LYS A 35 29.835 23.165 12.932 1.00 52.23 C +ATOM 290 NZ LYS A 35 28.867 22.865 11.840 1.00 69.78 N +ATOM 291 N SER A 36 32.561 28.360 17.106 1.00 32.58 N +ATOM 292 CA SER A 36 32.795 29.692 17.577 1.00 39.48 C +ATOM 293 C SER A 36 34.218 30.214 17.403 1.00 41.11 C +ATOM 294 O SER A 36 35.248 29.577 17.655 1.00 28.61 O +ATOM 295 CB SER A 36 32.293 29.915 18.996 1.00 45.65 C +ATOM 296 OG SER A 36 33.055 30.907 19.678 1.00 61.96 O +ATOM 297 N PRO A 37 34.256 31.473 17.036 1.00 59.14 N +ATOM 298 CA PRO A 37 35.512 32.127 16.851 1.00 28.57 C +ATOM 299 C PRO A 37 36.258 32.336 18.167 1.00 47.66 C +ATOM 300 O PRO A 37 37.442 32.650 18.181 1.00 63.61 O +ATOM 301 CB PRO A 37 35.199 33.464 16.213 1.00 33.13 C +ATOM 302 CG PRO A 37 33.704 33.552 16.040 1.00 33.59 C +ATOM 303 CD PRO A 37 33.107 32.279 16.559 1.00 38.85 C +ATOM 304 N SER A 38 35.621 32.150 19.309 1.00 44.37 N +ATOM 305 CA SER A 38 36.377 32.434 20.512 1.00 23.92 C +ATOM 306 C SER A 38 37.208 31.295 21.074 1.00 28.15 C +ATOM 307 O SER A 38 36.681 30.228 21.366 1.00 33.33 O +ATOM 308 CB SER A 38 35.402 32.971 21.549 1.00 25.88 C +ATOM 309 OG SER A 38 36.112 33.073 22.776 1.00 40.30 O +ATOM 310 N LEU A 39 38.494 31.561 21.285 1.00 26.52 N +ATOM 311 CA LEU A 39 39.419 30.612 21.857 1.00 27.07 C +ATOM 312 C LEU A 39 39.030 30.273 23.301 1.00 37.49 C +ATOM 313 O LEU A 39 39.294 29.203 23.854 1.00 26.31 O +ATOM 314 CB LEU A 39 40.859 31.123 21.740 1.00 25.10 C +ATOM 315 CG LEU A 39 41.859 30.227 22.446 1.00 35.35 C +ATOM 316 CD1 LEU A 39 41.879 28.867 21.755 1.00 28.74 C +ATOM 317 CD2 LEU A 39 43.265 30.850 22.517 1.00 34.13 C +ATOM 318 N ASN A 40 38.367 31.210 23.929 1.00 35.25 N +ATOM 319 CA ASN A 40 37.899 31.011 25.281 1.00 32.25 C +ATOM 320 C ASN A 40 36.745 30.055 25.282 1.00 16.11 C +ATOM 321 O ASN A 40 36.680 29.139 26.102 1.00 32.94 O +ATOM 322 CB ASN A 40 37.507 32.319 25.960 1.00 58.26 C +ATOM 323 CG ASN A 40 38.763 33.001 26.420 1.00 61.53 C +ATOM 324 OD1 ASN A 40 39.658 32.362 27.003 1.00 61.72 O +ATOM 325 ND2 ASN A 40 38.877 34.267 26.060 1.00 80.43 N +ATOM 326 N ALA A 41 35.840 30.287 24.339 1.00 19.81 N +ATOM 327 CA ALA A 41 34.704 29.404 24.168 1.00 28.26 C +ATOM 328 C ALA A 41 35.230 27.980 23.964 1.00 38.38 C +ATOM 329 O ALA A 41 34.679 27.025 24.492 1.00 26.04 O +ATOM 330 CB ALA A 41 33.909 29.808 22.943 1.00 24.04 C +ATOM 331 N ALA A 42 36.329 27.863 23.202 1.00 26.76 N +ATOM 332 CA ALA A 42 36.977 26.592 22.898 1.00 22.32 C +ATOM 333 C ALA A 42 37.533 25.930 24.125 1.00 19.82 C +ATOM 334 O ALA A 42 37.400 24.725 24.364 1.00 19.74 O +ATOM 335 CB ALA A 42 38.104 26.754 21.856 1.00 29.72 C +ATOM 336 N LYS A 43 38.213 26.717 24.899 1.00 21.17 N +ATOM 337 CA LYS A 43 38.860 26.180 26.115 1.00 22.57 C +ATOM 338 C LYS A 43 37.846 25.719 27.153 1.00 17.21 C +ATOM 339 O LYS A 43 38.108 24.788 27.932 1.00 25.66 O +ATOM 340 CB LYS A 43 39.727 27.237 26.748 1.00 28.53 C +ATOM 341 CG LYS A 43 41.077 27.327 26.068 1.00 25.67 C +ATOM 342 CD LYS A 43 41.593 28.748 26.142 1.00 41.07 C +ATOM 343 CE LYS A 43 42.913 28.875 26.915 1.00 68.23 C +ATOM 344 NZ LYS A 43 43.943 29.579 26.128 1.00 76.41 N +ATOM 345 N SER A 44 36.691 26.397 27.117 1.00 21.10 N +ATOM 346 CA SER A 44 35.603 26.091 27.984 1.00 27.03 C +ATOM 347 C SER A 44 34.954 24.739 27.597 1.00 32.32 C +ATOM 348 O SER A 44 34.640 23.885 28.441 1.00 20.58 O +ATOM 349 CB SER A 44 34.637 27.252 27.939 1.00 25.50 C +ATOM 350 OG SER A 44 33.474 26.938 28.672 1.00 48.73 O +ATOM 351 N GLU A 45 34.742 24.558 26.304 1.00 21.36 N +ATOM 352 CA GLU A 45 34.190 23.315 25.792 1.00 20.17 C +ATOM 353 C GLU A 45 35.154 22.192 26.137 1.00 23.00 C +ATOM 354 O GLU A 45 34.788 21.091 26.572 1.00 23.85 O +ATOM 355 CB GLU A 45 34.039 23.405 24.257 1.00 10.66 C +ATOM 356 CG GLU A 45 32.833 24.272 23.881 1.00 15.57 C +ATOM 357 CD GLU A 45 31.538 23.641 24.361 1.00 30.55 C +ATOM 358 OE1 GLU A 45 31.248 22.471 24.165 1.00 27.31 O +ATOM 359 OE2 GLU A 45 30.740 24.463 25.005 1.00 29.75 O +ATOM 360 N LEU A 46 36.426 22.477 25.962 1.00 14.66 N +ATOM 361 CA LEU A 46 37.444 21.455 26.283 1.00 15.03 C +ATOM 362 C LEU A 46 37.400 20.945 27.717 1.00 16.84 C +ATOM 363 O LEU A 46 37.416 19.763 27.997 1.00 16.16 O +ATOM 364 CB LEU A 46 38.856 21.928 25.907 1.00 21.57 C +ATOM 365 CG LEU A 46 39.980 20.954 26.231 1.00 21.27 C +ATOM 366 CD1 LEU A 46 39.781 19.630 25.522 1.00 16.29 C +ATOM 367 CD2 LEU A 46 41.266 21.562 25.691 1.00 23.71 C +ATOM 368 N ASP A 47 37.388 21.864 28.645 1.00 15.46 N +ATOM 369 CA ASP A 47 37.318 21.501 30.058 1.00 21.88 C +ATOM 370 C ASP A 47 36.064 20.695 30.380 1.00 16.72 C +ATOM 371 O ASP A 47 36.092 19.770 31.194 1.00 19.89 O +ATOM 372 CB ASP A 47 37.354 22.751 30.967 1.00 25.47 C +ATOM 373 CG ASP A 47 38.714 23.407 30.988 1.00 36.05 C +ATOM 374 OD1 ASP A 47 39.719 22.916 30.520 1.00 24.72 O +ATOM 375 OD2 ASP A 47 38.676 24.592 31.490 1.00 27.58 O +ATOM 376 N LYS A 48 34.965 21.098 29.743 1.00 19.38 N +ATOM 377 CA LYS A 48 33.686 20.411 29.892 1.00 22.09 C +ATOM 378 C LYS A 48 33.805 18.972 29.327 1.00 15.57 C +ATOM 379 O LYS A 48 33.404 17.993 29.939 1.00 15.63 O +ATOM 380 CB LYS A 48 32.595 21.226 29.187 1.00 16.37 C +ATOM 381 CG LYS A 48 31.262 20.532 28.994 1.00 23.05 C +ATOM 382 CD LYS A 48 30.127 21.483 28.620 1.00 28.35 C +ATOM 383 CE LYS A 48 30.247 22.076 27.247 1.00 23.66 C +ATOM 384 NZ LYS A 48 29.660 21.231 26.245 1.00 21.75 N +ATOM 385 N ALA A 49 34.401 18.862 28.171 1.00 15.02 N +ATOM 386 CA ALA A 49 34.562 17.570 27.597 1.00 18.71 C +ATOM 387 C ALA A 49 35.486 16.641 28.362 1.00 15.33 C +ATOM 388 O ALA A 49 35.230 15.429 28.413 1.00 15.79 O +ATOM 389 CB ALA A 49 35.019 17.691 26.161 1.00 14.18 C +ATOM 390 N ILE A 50 36.549 17.166 28.995 1.00 20.75 N +ATOM 391 CA ILE A 50 37.532 16.314 29.721 1.00 16.57 C +ATOM 392 C ILE A 50 37.231 16.137 31.233 1.00 24.44 C +ATOM 393 O ILE A 50 37.605 15.156 31.844 1.00 21.07 O +ATOM 394 CB ILE A 50 39.029 16.827 29.495 1.00 18.68 C +ATOM 395 CG1 ILE A 50 39.423 16.839 27.997 1.00 20.48 C +ATOM 396 CG2 ILE A 50 40.087 16.016 30.289 1.00 16.62 C +ATOM 397 CD1 ILE A 50 39.264 15.476 27.309 1.00 19.07 C +ATOM 398 N GLY A 51 36.568 17.110 31.833 1.00 20.07 N +ATOM 399 CA GLY A 51 36.258 17.041 33.225 1.00 19.95 C +ATOM 400 C GLY A 51 37.375 17.619 34.053 1.00 30.72 C +ATOM 401 O GLY A 51 37.466 17.393 35.265 1.00 31.49 O +ATOM 402 N ARG A 52 38.247 18.366 33.395 1.00 27.90 N +ATOM 403 CA ARG A 52 39.355 18.994 34.095 1.00 28.06 C +ATOM 404 C ARG A 52 39.705 20.336 33.510 1.00 24.77 C +ATOM 405 O ARG A 52 39.198 20.698 32.435 1.00 21.82 O +ATOM 406 CB ARG A 52 40.569 18.074 34.261 1.00 38.21 C +ATOM 407 CG ARG A 52 41.667 18.116 33.203 1.00 32.30 C +ATOM 408 CD ARG A 52 42.622 16.986 33.478 1.00 28.91 C +ATOM 409 NE ARG A 52 43.558 16.725 32.435 1.00 30.35 N +ATOM 410 CZ ARG A 52 44.327 17.664 31.954 1.00 27.17 C +ATOM 411 NH1 ARG A 52 44.276 18.903 32.444 1.00 36.66 N +ATOM 412 NH2 ARG A 52 45.160 17.366 30.952 1.00 29.29 N +ATOM 413 N ASN A 53 40.504 21.101 34.262 1.00 31.03 N +ATOM 414 CA ASN A 53 40.956 22.412 33.789 1.00 28.69 C +ATOM 415 C ASN A 53 42.138 22.140 32.921 1.00 27.69 C +ATOM 416 O ASN A 53 43.204 21.726 33.370 1.00 32.13 O +ATOM 417 CB ASN A 53 41.388 23.288 34.964 1.00 52.17 C +ATOM 418 CG ASN A 53 40.377 24.367 35.019 1.00 61.66 C +ATOM 419 OD1 ASN A 53 39.202 24.071 35.279 1.00 61.94 O +ATOM 420 ND2 ASN A 53 40.775 25.548 34.547 1.00 71.86 N +ATOM 421 N CYS A 54 41.957 22.260 31.668 1.00 24.61 N +ATOM 422 CA CYS A 54 43.048 21.824 30.817 1.00 24.98 C +ATOM 423 C CYS A 54 43.924 22.911 30.309 1.00 26.17 C +ATOM 424 O CYS A 54 44.972 22.604 29.752 1.00 32.94 O +ATOM 425 CB CYS A 54 42.492 21.129 29.535 1.00 24.69 C +ATOM 426 SG CYS A 54 41.607 19.642 30.001 1.00 27.49 S +ATOM 427 N ASN A 55 43.418 24.136 30.370 1.00 30.87 N +ATOM 428 CA ASN A 55 44.163 25.206 29.837 1.00 41.19 C +ATOM 429 C ASN A 55 44.645 24.871 28.394 1.00 48.21 C +ATOM 430 O ASN A 55 45.816 24.987 28.070 1.00 30.19 O +ATOM 431 CB ASN A 55 45.267 25.494 30.882 1.00 38.21 C +ATOM 432 CG ASN A 55 46.140 26.685 30.596 1.00 70.07 C +ATOM 433 OD1 ASN A 55 45.667 27.722 30.056 1.00 37.83 O +ATOM 434 ND2 ASN A 55 47.427 26.512 30.940 1.00 50.16 N +ATOM 435 N GLY A 56 43.735 24.432 27.502 1.00 22.33 N +ATOM 436 CA GLY A 56 44.052 24.140 26.068 1.00 17.04 C +ATOM 437 C GLY A 56 44.984 22.952 25.743 1.00 13.54 C +ATOM 438 O GLY A 56 45.353 22.714 24.592 1.00 30.04 O +ATOM 439 N VAL A 57 45.316 22.134 26.722 1.00 17.40 N +ATOM 440 CA VAL A 57 46.204 21.023 26.448 1.00 16.22 C +ATOM 441 C VAL A 57 45.728 19.724 27.120 1.00 30.23 C +ATOM 442 O VAL A 57 45.302 19.722 28.290 1.00 25.74 O +ATOM 443 CB VAL A 57 47.554 21.399 27.019 1.00 35.35 C +ATOM 444 CG1 VAL A 57 48.529 20.255 26.893 1.00 20.66 C +ATOM 445 CG2 VAL A 57 48.061 22.681 26.378 1.00 30.85 C +ATOM 446 N ILE A 58 45.840 18.599 26.396 1.00 21.63 N +ATOM 447 CA ILE A 58 45.417 17.312 26.922 1.00 20.37 C +ATOM 448 C ILE A 58 46.515 16.322 26.691 1.00 23.53 C +ATOM 449 O ILE A 58 47.427 16.598 25.954 1.00 23.16 O +ATOM 450 CB ILE A 58 44.099 16.817 26.266 1.00 32.23 C +ATOM 451 CG1 ILE A 58 44.330 16.583 24.759 1.00 21.99 C +ATOM 452 CG2 ILE A 58 42.959 17.820 26.492 1.00 17.38 C +ATOM 453 CD1 ILE A 58 43.159 15.939 24.018 1.00 20.06 C +ATOM 454 N THR A 59 46.396 15.172 27.344 1.00 24.01 N +ATOM 455 CA THR A 59 47.317 14.079 27.243 1.00 18.52 C +ATOM 456 C THR A 59 46.874 13.127 26.133 1.00 32.23 C +ATOM 457 O THR A 59 45.739 13.141 25.663 1.00 21.23 O +ATOM 458 CB THR A 59 47.421 13.290 28.597 1.00 29.64 C +ATOM 459 OG1 THR A 59 46.248 12.508 28.845 1.00 21.59 O +ATOM 460 CG2 THR A 59 47.677 14.233 29.764 1.00 25.83 C +ATOM 461 N LYS A 60 47.781 12.253 25.753 1.00 21.53 N +ATOM 462 CA LYS A 60 47.534 11.251 24.735 1.00 23.29 C +ATOM 463 C LYS A 60 46.315 10.393 25.073 1.00 18.74 C +ATOM 464 O LYS A 60 45.440 10.162 24.229 1.00 20.72 O +ATOM 465 CB LYS A 60 48.762 10.385 24.482 1.00 23.16 C +ATOM 466 CG LYS A 60 48.613 9.660 23.169 1.00 32.58 C +ATOM 467 CD LYS A 60 49.856 8.952 22.682 1.00 53.20 C +ATOM 468 CE LYS A 60 49.457 7.851 21.703 1.00 74.05 C +ATOM 469 NZ LYS A 60 50.415 7.627 20.622 1.00 64.52 N +ATOM 470 N ASP A 61 46.264 9.940 26.333 1.00 23.96 N +ATOM 471 CA ASP A 61 45.170 9.149 26.866 1.00 19.80 C +ATOM 472 C ASP A 61 43.807 9.808 26.711 1.00 20.44 C +ATOM 473 O ASP A 61 42.806 9.166 26.378 1.00 19.21 O +ATOM 474 CB ASP A 61 45.457 8.872 28.338 1.00 27.44 C +ATOM 475 CG ASP A 61 46.262 7.618 28.399 1.00 57.29 C +ATOM 476 OD1 ASP A 61 45.855 6.607 28.938 1.00 86.48 O +ATOM 477 OD2 ASP A 61 47.329 7.670 27.633 1.00 59.22 O +ATOM 478 N GLU A 62 43.792 11.110 26.996 1.00 19.21 N +ATOM 479 CA GLU A 62 42.593 11.956 26.911 1.00 19.80 C +ATOM 480 C GLU A 62 42.144 12.066 25.466 1.00 19.63 C +ATOM 481 O GLU A 62 40.932 12.039 25.213 1.00 17.71 O +ATOM 482 CB GLU A 62 42.847 13.345 27.482 1.00 10.74 C +ATOM 483 CG GLU A 62 42.789 13.217 28.999 1.00 18.39 C +ATOM 484 CD GLU A 62 43.313 14.426 29.712 1.00 31.77 C +ATOM 485 OE1 GLU A 62 43.854 15.363 29.144 1.00 22.61 O +ATOM 486 OE2 GLU A 62 43.070 14.379 30.994 1.00 21.59 O +ATOM 487 N ALA A 63 43.145 12.183 24.537 1.00 14.22 N +ATOM 488 CA ALA A 63 42.869 12.246 23.108 1.00 25.31 C +ATOM 489 C ALA A 63 42.228 10.957 22.618 1.00 21.48 C +ATOM 490 O ALA A 63 41.297 10.963 21.810 1.00 16.30 O +ATOM 491 CB ALA A 63 44.069 12.633 22.260 1.00 14.80 C +ATOM 492 N GLU A 64 42.732 9.869 23.128 1.00 14.70 N +ATOM 493 CA GLU A 64 42.228 8.599 22.733 1.00 12.67 C +ATOM 494 C GLU A 64 40.885 8.341 23.317 1.00 10.99 C +ATOM 495 O GLU A 64 40.109 7.627 22.733 1.00 18.50 O +ATOM 496 CB GLU A 64 43.196 7.447 23.028 1.00 17.08 C +ATOM 497 CG GLU A 64 44.224 7.370 21.891 1.00 35.94 C +ATOM 498 CD GLU A 64 45.427 6.645 22.354 1.00 49.54 C +ATOM 499 OE1 GLU A 64 45.472 6.088 23.450 1.00 58.30 O +ATOM 500 OE2 GLU A 64 46.413 6.702 21.490 1.00 52.36 O +ATOM 501 N LYS A 65 40.622 8.856 24.481 1.00 14.92 N +ATOM 502 CA LYS A 65 39.302 8.666 25.064 1.00 17.08 C +ATOM 503 C LYS A 65 38.241 9.406 24.241 1.00 25.56 C +ATOM 504 O LYS A 65 37.187 8.815 23.920 1.00 18.04 O +ATOM 505 CB LYS A 65 39.239 9.205 26.459 1.00 17.74 C +ATOM 506 CG LYS A 65 37.871 9.047 27.045 1.00 28.46 C +ATOM 507 CD LYS A 65 37.931 8.919 28.547 1.00 53.47 C +ATOM 508 CE LYS A 65 37.263 7.650 29.042 1.00 71.29 C +ATOM 509 NZ LYS A 65 36.787 7.758 30.437 1.00 81.01 N +ATOM 510 N LEU A 66 38.519 10.710 23.880 1.00 13.18 N +ATOM 511 CA LEU A 66 37.593 11.472 23.044 1.00 8.21 C +ATOM 512 C LEU A 66 37.383 10.712 21.710 1.00 13.08 C +ATOM 513 O LEU A 66 36.254 10.638 21.183 1.00 12.10 O +ATOM 514 CB LEU A 66 38.166 12.849 22.693 1.00 13.01 C +ATOM 515 CG LEU A 66 38.189 13.810 23.885 1.00 24.04 C +ATOM 516 CD1 LEU A 66 38.817 15.177 23.527 1.00 20.63 C +ATOM 517 CD2 LEU A 66 36.769 13.972 24.461 1.00 22.55 C +ATOM 518 N PHE A 67 38.496 10.115 21.188 1.00 11.38 N +ATOM 519 CA PHE A 67 38.446 9.409 19.927 1.00 11.17 C +ATOM 520 C PHE A 67 37.502 8.207 19.999 1.00 14.58 C +ATOM 521 O PHE A 67 36.653 8.002 19.127 1.00 14.35 O +ATOM 522 CB PHE A 67 39.871 9.024 19.504 1.00 15.54 C +ATOM 523 CG PHE A 67 40.058 8.472 18.075 1.00 16.50 C +ATOM 524 CD1 PHE A 67 41.067 7.550 17.845 1.00 14.37 C +ATOM 525 CD2 PHE A 67 39.320 8.932 16.972 1.00 22.98 C +ATOM 526 CE1 PHE A 67 41.348 7.055 16.571 1.00 15.33 C +ATOM 527 CE2 PHE A 67 39.557 8.432 15.698 1.00 14.16 C +ATOM 528 CZ PHE A 67 40.583 7.505 15.509 1.00 9.39 C +ATOM 529 N ASN A 68 37.645 7.399 21.051 1.00 13.62 N +ATOM 530 CA ASN A 68 36.766 6.233 21.203 1.00 12.31 C +ATOM 531 C ASN A 68 35.317 6.682 21.255 1.00 19.63 C +ATOM 532 O ASN A 68 34.409 6.065 20.664 1.00 14.17 O +ATOM 533 CB ASN A 68 37.093 5.432 22.483 1.00 13.40 C +ATOM 534 CG ASN A 68 38.370 4.621 22.348 1.00 23.01 C +ATOM 535 OD1 ASN A 68 39.130 4.425 23.307 1.00 31.33 O +ATOM 536 ND2 ASN A 68 38.641 4.195 21.140 1.00 19.95 N +ATOM 537 N GLN A 69 35.075 7.788 21.960 1.00 9.52 N +ATOM 538 CA GLN A 69 33.701 8.293 22.043 1.00 9.95 C +ATOM 539 C GLN A 69 33.142 8.736 20.707 1.00 17.83 C +ATOM 540 O GLN A 69 31.973 8.515 20.434 1.00 15.61 O +ATOM 541 CB GLN A 69 33.618 9.518 22.977 1.00 17.72 C +ATOM 542 CG GLN A 69 33.880 9.065 24.422 1.00 11.22 C +ATOM 543 CD GLN A 69 34.015 10.162 25.495 1.00 27.18 C +ATOM 544 OE1 GLN A 69 34.187 9.818 26.671 1.00 23.63 O +ATOM 545 NE2 GLN A 69 33.922 11.459 25.117 1.00 14.29 N +ATOM 546 N ASP A 70 33.979 9.446 19.927 1.00 11.16 N +ATOM 547 CA ASP A 70 33.573 9.983 18.653 1.00 10.22 C +ATOM 548 C ASP A 70 33.255 8.911 17.637 1.00 9.13 C +ATOM 549 O ASP A 70 32.277 9.022 16.829 1.00 14.33 O +ATOM 550 CB ASP A 70 34.587 10.997 18.085 1.00 8.38 C +ATOM 551 CG ASP A 70 34.597 12.269 18.912 1.00 16.98 C +ATOM 552 OD1 ASP A 70 33.759 12.555 19.731 1.00 17.84 O +ATOM 553 OD2 ASP A 70 35.674 12.977 18.801 1.00 13.41 O +ATOM 554 N VAL A 71 34.092 7.845 17.656 1.00 12.38 N +ATOM 555 CA VAL A 71 33.908 6.753 16.689 1.00 13.57 C +ATOM 556 C VAL A 71 32.576 6.025 17.013 1.00 10.44 C +ATOM 557 O VAL A 71 31.750 5.725 16.162 1.00 13.42 O +ATOM 558 CB VAL A 71 35.159 5.809 16.618 1.00 7.42 C +ATOM 559 CG1 VAL A 71 34.852 4.622 15.721 1.00 9.77 C +ATOM 560 CG2 VAL A 71 36.391 6.494 16.045 1.00 8.32 C +ATOM 561 N ASP A 72 32.371 5.768 18.287 1.00 11.68 N +ATOM 562 CA ASP A 72 31.135 5.120 18.743 1.00 12.59 C +ATOM 563 C ASP A 72 29.899 5.951 18.362 1.00 16.98 C +ATOM 564 O ASP A 72 28.867 5.441 17.851 1.00 15.82 O +ATOM 565 CB ASP A 72 31.240 4.889 20.277 1.00 9.90 C +ATOM 566 CG ASP A 72 30.193 4.008 20.927 1.00 30.20 C +ATOM 567 OD1 ASP A 72 29.437 4.388 21.802 1.00 30.28 O +ATOM 568 OD2 ASP A 72 30.232 2.772 20.515 1.00 30.07 O +ATOM 569 N ALA A 73 29.991 7.252 18.596 1.00 12.55 N +ATOM 570 CA ALA A 73 28.884 8.135 18.301 1.00 15.68 C +ATOM 571 C ALA A 73 28.618 8.150 16.817 1.00 16.90 C +ATOM 572 O ALA A 73 27.441 8.142 16.422 1.00 16.08 O +ATOM 573 CB ALA A 73 29.173 9.557 18.734 1.00 14.48 C +ATOM 574 N ALA A 74 29.702 8.122 16.002 1.00 14.57 N +ATOM 575 CA ALA A 74 29.518 8.082 14.529 1.00 12.74 C +ATOM 576 C ALA A 74 28.759 6.810 14.081 1.00 22.20 C +ATOM 577 O ALA A 74 27.796 6.875 13.300 1.00 14.80 O +ATOM 578 CB ALA A 74 30.824 8.155 13.752 1.00 11.27 C +ATOM 579 N VAL A 75 29.237 5.652 14.559 1.00 14.64 N +ATOM 580 CA VAL A 75 28.602 4.380 14.215 1.00 15.17 C +ATOM 581 C VAL A 75 27.100 4.328 14.641 1.00 20.08 C +ATOM 582 O VAL A 75 26.215 3.978 13.831 1.00 20.14 O +ATOM 583 CB VAL A 75 29.371 3.202 14.780 1.00 19.98 C +ATOM 584 CG1 VAL A 75 28.541 1.948 14.445 1.00 16.04 C +ATOM 585 CG2 VAL A 75 30.769 3.146 14.110 1.00 15.68 C +ATOM 586 N ARG A 76 26.827 4.712 15.914 1.00 18.68 N +ATOM 587 CA ARG A 76 25.463 4.787 16.467 1.00 19.47 C +ATOM 588 C ARG A 76 24.614 5.772 15.692 1.00 23.73 C +ATOM 589 O ARG A 76 23.431 5.561 15.456 1.00 26.31 O +ATOM 590 CB ARG A 76 25.467 5.109 17.960 1.00 21.23 C +ATOM 591 CG ARG A 76 25.844 3.840 18.752 1.00 32.99 C +ATOM 592 CD ARG A 76 25.756 3.909 20.290 1.00 59.00 C +ATOM 593 NE ARG A 76 26.841 4.703 20.866 1.00 48.59 N +ATOM 594 CZ ARG A 76 26.689 6.003 21.020 1.00 73.61 C +ATOM 595 NH1 ARG A 76 25.549 6.594 20.681 1.00 82.62 N +ATOM 596 NH2 ARG A 76 27.673 6.733 21.515 1.00 32.64 N +ATOM 597 N GLY A 77 25.227 6.849 15.262 1.00 16.05 N +ATOM 598 CA GLY A 77 24.506 7.808 14.482 1.00 10.42 C +ATOM 599 C GLY A 77 24.032 7.244 13.140 1.00 30.26 C +ATOM 600 O GLY A 77 22.882 7.432 12.753 1.00 24.12 O +ATOM 601 N ILE A 78 24.918 6.544 12.414 1.00 18.87 N +ATOM 602 CA ILE A 78 24.548 5.913 11.153 1.00 18.84 C +ATOM 603 C ILE A 78 23.372 4.956 11.387 1.00 22.64 C +ATOM 604 O ILE A 78 22.436 4.911 10.598 1.00 16.70 O +ATOM 605 CB ILE A 78 25.732 5.050 10.638 1.00 11.84 C +ATOM 606 CG1 ILE A 78 26.796 6.064 10.158 1.00 13.80 C +ATOM 607 CG2 ILE A 78 25.349 4.072 9.469 1.00 9.73 C +ATOM 608 CD1 ILE A 78 28.115 5.347 9.761 1.00 14.30 C +ATOM 609 N LEU A 79 23.476 4.144 12.458 1.00 18.54 N +ATOM 610 CA LEU A 79 22.496 3.118 12.729 1.00 24.55 C +ATOM 611 C LEU A 79 21.132 3.622 13.083 1.00 27.43 C +ATOM 612 O LEU A 79 20.157 2.918 12.917 1.00 31.92 O +ATOM 613 CB LEU A 79 22.981 2.023 13.659 1.00 20.78 C +ATOM 614 CG LEU A 79 24.267 1.337 13.242 1.00 25.58 C +ATOM 615 CD1 LEU A 79 24.727 0.482 14.414 1.00 23.12 C +ATOM 616 CD2 LEU A 79 24.053 0.456 12.019 1.00 28.00 C +ATOM 617 N ARG A 80 21.074 4.856 13.553 1.00 24.73 N +ATOM 618 CA ARG A 80 19.811 5.503 13.925 1.00 19.92 C +ATOM 619 C ARG A 80 19.312 6.336 12.793 1.00 34.28 C +ATOM 620 O ARG A 80 18.233 6.871 12.851 1.00 37.24 O +ATOM 621 CB ARG A 80 20.003 6.514 15.053 1.00 27.44 C +ATOM 622 CG ARG A 80 20.058 5.898 16.440 1.00 39.45 C +ATOM 623 CD ARG A 80 19.948 6.997 17.504 1.00 71.76 C +ATOM 624 NE ARG A 80 21.256 7.540 17.900 1.00 77.86 N +ATOM 625 CZ ARG A 80 21.857 8.700 17.546 1.00 77.68 C +ATOM 626 NH1 ARG A 80 21.353 9.642 16.724 1.00 58.55 N +ATOM 627 NH2 ARG A 80 23.056 8.911 18.064 1.00 60.55 N +ATOM 628 N ASN A 81 20.107 6.528 11.784 1.00 18.87 N +ATOM 629 CA ASN A 81 19.641 7.389 10.733 1.00 16.58 C +ATOM 630 C ASN A 81 18.939 6.615 9.622 1.00 28.86 C +ATOM 631 O ASN A 81 19.406 5.595 9.142 1.00 18.88 O +ATOM 632 CB ASN A 81 20.797 8.233 10.278 1.00 19.16 C +ATOM 633 CG ASN A 81 20.356 9.249 9.294 1.00 30.46 C +ATOM 634 OD1 ASN A 81 19.838 8.919 8.218 1.00 29.60 O +ATOM 635 ND2 ASN A 81 20.604 10.492 9.635 1.00 27.60 N +ATOM 636 N ALA A 82 17.764 7.061 9.200 1.00 31.89 N +ATOM 637 CA ALA A 82 17.015 6.276 8.209 1.00 21.91 C +ATOM 638 C ALA A 82 17.552 6.324 6.819 1.00 23.74 C +ATOM 639 O ALA A 82 17.247 5.470 6.022 1.00 26.92 O +ATOM 640 CB ALA A 82 15.537 6.616 8.178 1.00 27.57 C +ATOM 641 N LYS A 83 18.343 7.321 6.500 1.00 21.69 N +ATOM 642 CA LYS A 83 18.874 7.355 5.174 1.00 20.29 C +ATOM 643 C LYS A 83 20.186 6.575 5.125 1.00 17.91 C +ATOM 644 O LYS A 83 20.578 6.027 4.103 1.00 24.74 O +ATOM 645 CB LYS A 83 19.231 8.794 4.857 1.00 29.57 C +ATOM 646 CG LYS A 83 18.185 9.525 4.070 1.00 53.91 C +ATOM 647 CD LYS A 83 17.368 10.429 4.960 1.00 59.97 C +ATOM 648 CE LYS A 83 16.225 11.069 4.189 1.00 70.81 C +ATOM 649 NZ LYS A 83 16.370 12.535 4.064 1.00 89.33 N +ATOM 650 N LEU A 84 20.896 6.594 6.255 1.00 21.32 N +ATOM 651 CA LEU A 84 22.217 5.986 6.327 1.00 17.65 C +ATOM 652 C LEU A 84 22.219 4.514 6.655 1.00 20.51 C +ATOM 653 O LEU A 84 22.973 3.737 6.066 1.00 13.91 O +ATOM 654 CB LEU A 84 23.166 6.746 7.275 1.00 12.04 C +ATOM 655 CG LEU A 84 23.329 8.225 6.959 1.00 20.22 C +ATOM 656 CD1 LEU A 84 24.208 8.879 8.022 1.00 13.21 C +ATOM 657 CD2 LEU A 84 24.006 8.362 5.620 1.00 18.30 C +ATOM 658 N LYS A 85 21.433 4.118 7.638 1.00 14.83 N +ATOM 659 CA LYS A 85 21.426 2.696 8.020 1.00 16.77 C +ATOM 660 C LYS A 85 21.332 1.690 6.856 1.00 12.23 C +ATOM 661 O LYS A 85 22.020 0.673 6.807 1.00 17.28 O +ATOM 662 CB LYS A 85 20.303 2.415 9.031 1.00 16.38 C +ATOM 663 CG LYS A 85 20.402 0.994 9.540 1.00 24.17 C +ATOM 664 CD LYS A 85 19.325 0.647 10.547 1.00 44.78 C +ATOM 665 CE LYS A 85 19.564 -0.687 11.240 1.00 45.40 C +ATOM 666 NZ LYS A 85 19.923 -1.774 10.323 1.00 53.13 N +ATOM 667 N PRO A 86 20.378 1.893 5.977 1.00 15.55 N +ATOM 668 CA PRO A 86 20.206 0.945 4.904 1.00 24.62 C +ATOM 669 C PRO A 86 21.416 0.870 4.024 1.00 21.07 C +ATOM 670 O PRO A 86 21.743 -0.197 3.507 1.00 17.73 O +ATOM 671 CB PRO A 86 19.000 1.403 4.093 1.00 21.14 C +ATOM 672 CG PRO A 86 18.560 2.745 4.679 1.00 28.20 C +ATOM 673 CD PRO A 86 19.370 2.994 5.916 1.00 19.59 C +ATOM 674 N VAL A 87 22.124 1.988 3.855 1.00 16.30 N +ATOM 675 CA VAL A 87 23.350 1.933 3.008 1.00 17.31 C +ATOM 676 C VAL A 87 24.450 1.137 3.712 1.00 10.85 C +ATOM 677 O VAL A 87 25.101 0.251 3.171 1.00 14.64 O +ATOM 678 CB VAL A 87 23.832 3.349 2.558 1.00 29.12 C +ATOM 679 CG1 VAL A 87 25.038 3.325 1.579 1.00 14.88 C +ATOM 680 CG2 VAL A 87 22.660 4.165 1.969 1.00 25.63 C +ATOM 681 N TYR A 88 24.621 1.450 4.980 1.00 12.43 N +ATOM 682 CA TYR A 88 25.588 0.794 5.820 1.00 13.00 C +ATOM 683 C TYR A 88 25.326 -0.715 5.795 1.00 18.17 C +ATOM 684 O TYR A 88 26.229 -1.552 5.569 1.00 15.58 O +ATOM 685 CB TYR A 88 25.423 1.355 7.252 1.00 9.12 C +ATOM 686 CG TYR A 88 26.529 0.894 8.158 1.00 14.11 C +ATOM 687 CD1 TYR A 88 26.423 -0.287 8.884 1.00 19.68 C +ATOM 688 CD2 TYR A 88 27.715 1.618 8.262 1.00 13.24 C +ATOM 689 CE1 TYR A 88 27.434 -0.713 9.744 1.00 24.35 C +ATOM 690 CE2 TYR A 88 28.746 1.199 9.102 1.00 16.31 C +ATOM 691 CZ TYR A 88 28.601 0.044 9.853 1.00 40.54 C +ATOM 692 OH TYR A 88 29.615 -0.351 10.670 1.00 28.16 O +ATOM 693 N ASP A 89 24.059 -1.068 5.995 1.00 17.92 N +ATOM 694 CA ASP A 89 23.704 -2.480 6.008 1.00 13.58 C +ATOM 695 C ASP A 89 24.069 -3.194 4.728 1.00 20.38 C +ATOM 696 O ASP A 89 24.420 -4.367 4.743 1.00 18.41 O +ATOM 697 CB ASP A 89 22.192 -2.638 6.271 1.00 17.25 C +ATOM 698 CG ASP A 89 21.793 -2.483 7.711 1.00 19.55 C +ATOM 699 OD1 ASP A 89 20.625 -2.301 8.052 1.00 25.52 O +ATOM 700 OD2 ASP A 89 22.811 -2.505 8.535 1.00 25.00 O +ATOM 701 N SER A 90 23.942 -2.490 3.619 1.00 14.19 N +ATOM 702 CA SER A 90 24.209 -3.086 2.330 1.00 14.15 C +ATOM 703 C SER A 90 25.676 -3.278 2.019 1.00 17.07 C +ATOM 704 O SER A 90 26.040 -4.041 1.117 1.00 16.01 O +ATOM 705 CB SER A 90 23.550 -2.263 1.218 1.00 15.05 C +ATOM 706 OG SER A 90 24.379 -1.126 0.907 1.00 15.02 O +ATOM 707 N LEU A 91 26.552 -2.549 2.726 1.00 13.61 N +ATOM 708 CA LEU A 91 27.952 -2.576 2.372 1.00 9.34 C +ATOM 709 C LEU A 91 28.779 -3.683 2.980 1.00 8.97 C +ATOM 710 O LEU A 91 28.458 -4.120 4.095 1.00 16.66 O +ATOM 711 CB LEU A 91 28.615 -1.196 2.761 1.00 13.58 C +ATOM 712 CG LEU A 91 28.125 0.074 1.953 1.00 18.65 C +ATOM 713 CD1 LEU A 91 28.578 1.386 2.643 1.00 16.89 C +ATOM 714 CD2 LEU A 91 28.681 0.084 0.523 1.00 11.19 C +ATOM 715 N ASP A 92 29.912 -3.990 2.319 1.00 11.89 N +ATOM 716 CA ASP A 92 30.911 -4.911 2.845 1.00 8.66 C +ATOM 717 C ASP A 92 31.724 -4.196 3.967 1.00 22.00 C +ATOM 718 O ASP A 92 31.614 -2.967 4.129 1.00 15.70 O +ATOM 719 CB ASP A 92 31.841 -5.426 1.780 1.00 14.62 C +ATOM 720 CG ASP A 92 32.536 -4.272 1.118 1.00 19.28 C +ATOM 721 OD1 ASP A 92 33.630 -3.796 1.454 1.00 18.29 O +ATOM 722 OD2 ASP A 92 31.806 -3.782 0.179 1.00 22.31 O +ATOM 723 N ALA A 93 32.532 -4.927 4.772 1.00 12.83 N +ATOM 724 CA ALA A 93 33.250 -4.305 5.872 1.00 12.32 C +ATOM 725 C ALA A 93 34.154 -3.071 5.612 1.00 11.30 C +ATOM 726 O ALA A 93 34.157 -2.106 6.403 1.00 18.83 O +ATOM 727 CB ALA A 93 33.929 -5.316 6.740 1.00 23.33 C +ATOM 728 N VAL A 94 34.970 -3.142 4.554 1.00 13.08 N +ATOM 729 CA VAL A 94 35.907 -2.052 4.247 1.00 16.71 C +ATOM 730 C VAL A 94 35.136 -0.804 3.860 1.00 18.99 C +ATOM 731 O VAL A 94 35.462 0.281 4.299 1.00 14.74 O +ATOM 732 CB VAL A 94 36.961 -2.461 3.189 1.00 16.50 C +ATOM 733 CG1 VAL A 94 37.922 -1.300 2.881 1.00 14.11 C +ATOM 734 CG2 VAL A 94 37.757 -3.636 3.719 1.00 16.61 C +ATOM 735 N ARG A 95 34.100 -0.989 3.042 1.00 9.88 N +ATOM 736 CA ARG A 95 33.263 0.137 2.580 1.00 10.45 C +ATOM 737 C ARG A 95 32.500 0.732 3.724 1.00 10.79 C +ATOM 738 O ARG A 95 32.267 1.945 3.764 1.00 12.44 O +ATOM 739 CB ARG A 95 32.419 -0.203 1.364 1.00 9.64 C +ATOM 740 CG ARG A 95 33.247 -0.416 0.079 1.00 8.24 C +ATOM 741 CD ARG A 95 32.327 -0.736 -1.086 1.00 7.99 C +ATOM 742 NE ARG A 95 33.008 -0.756 -2.356 1.00 11.25 N +ATOM 743 CZ ARG A 95 33.428 -1.894 -2.916 1.00 23.10 C +ATOM 744 NH1 ARG A 95 33.207 -3.008 -2.272 1.00 17.20 N +ATOM 745 NH2 ARG A 95 34.089 -1.943 -4.111 1.00 14.96 N +ATOM 746 N ARG A 96 32.129 -0.096 4.713 1.00 9.07 N +ATOM 747 CA ARG A 96 31.475 0.397 5.918 1.00 10.11 C +ATOM 748 C ARG A 96 32.410 1.434 6.617 1.00 14.75 C +ATOM 749 O ARG A 96 31.947 2.515 7.083 1.00 12.88 O +ATOM 750 CB ARG A 96 31.107 -0.720 6.909 1.00 8.59 C +ATOM 751 CG ARG A 96 29.842 -1.410 6.461 1.00 10.48 C +ATOM 752 CD ARG A 96 29.496 -2.625 7.345 1.00 14.72 C +ATOM 753 NE ARG A 96 28.290 -3.276 6.819 1.00 22.57 N +ATOM 754 CZ ARG A 96 27.755 -4.361 7.336 1.00 34.19 C +ATOM 755 NH1 ARG A 96 28.279 -4.932 8.395 1.00 34.60 N +ATOM 756 NH2 ARG A 96 26.666 -4.893 6.779 1.00 19.81 N +ATOM 757 N CYS A 97 33.714 1.091 6.687 1.00 12.57 N +ATOM 758 CA CYS A 97 34.692 1.999 7.306 1.00 10.79 C +ATOM 759 C CYS A 97 34.746 3.358 6.567 1.00 12.34 C +ATOM 760 O CYS A 97 34.862 4.389 7.200 1.00 11.93 O +ATOM 761 CB CYS A 97 36.099 1.406 7.281 1.00 8.31 C +ATOM 762 SG CYS A 97 36.221 0.010 8.392 1.00 17.94 S +ATOM 763 N ALA A 98 34.669 3.346 5.223 1.00 10.77 N +ATOM 764 CA ALA A 98 34.700 4.596 4.444 1.00 11.39 C +ATOM 765 C ALA A 98 33.490 5.465 4.784 1.00 15.22 C +ATOM 766 O ALA A 98 33.622 6.686 4.937 1.00 15.96 O +ATOM 767 CB ALA A 98 34.724 4.299 2.930 1.00 11.25 C +ATOM 768 N LEU A 99 32.290 4.866 4.928 1.00 10.65 N +ATOM 769 CA LEU A 99 31.107 5.694 5.299 1.00 8.76 C +ATOM 770 C LEU A 99 31.267 6.197 6.718 1.00 7.55 C +ATOM 771 O LEU A 99 30.838 7.302 7.025 1.00 12.74 O +ATOM 772 CB LEU A 99 29.807 4.826 5.325 1.00 13.86 C +ATOM 773 CG LEU A 99 28.482 5.603 5.450 1.00 20.36 C +ATOM 774 CD1 LEU A 99 28.326 6.489 4.218 1.00 16.52 C +ATOM 775 CD2 LEU A 99 27.300 4.607 5.498 1.00 18.95 C +ATOM 776 N ILE A 100 31.878 5.364 7.601 1.00 9.97 N +ATOM 777 CA ILE A 100 32.034 5.855 8.962 1.00 9.26 C +ATOM 778 C ILE A 100 32.991 7.108 8.946 1.00 16.91 C +ATOM 779 O ILE A 100 32.794 8.141 9.619 1.00 12.67 O +ATOM 780 CB ILE A 100 32.582 4.787 9.932 1.00 13.14 C +ATOM 781 CG1 ILE A 100 31.547 3.690 10.231 1.00 7.53 C +ATOM 782 CG2 ILE A 100 32.994 5.419 11.255 1.00 10.46 C +ATOM 783 CD1 ILE A 100 32.176 2.486 10.991 1.00 7.28 C +ATOM 784 N ASN A 101 34.021 7.007 8.124 1.00 12.73 N +ATOM 785 CA ASN A 101 35.008 8.091 7.985 1.00 8.40 C +ATOM 786 C ASN A 101 34.298 9.391 7.589 1.00 14.02 C +ATOM 787 O ASN A 101 34.433 10.427 8.230 1.00 14.23 O +ATOM 788 CB ASN A 101 36.082 7.605 6.962 1.00 10.30 C +ATOM 789 CG ASN A 101 37.293 8.536 6.893 1.00 13.92 C +ATOM 790 OD1 ASN A 101 37.127 9.761 6.724 1.00 13.91 O +ATOM 791 ND2 ASN A 101 38.500 7.985 7.020 1.00 14.22 N +ATOM 792 N MET A 102 33.465 9.339 6.564 1.00 6.18 N +ATOM 793 CA MET A 102 32.705 10.536 6.141 1.00 11.17 C +ATOM 794 C MET A 102 31.825 11.162 7.259 1.00 17.39 C +ATOM 795 O MET A 102 31.744 12.392 7.429 1.00 15.00 O +ATOM 796 CB MET A 102 31.780 10.218 4.929 1.00 14.86 C +ATOM 797 CG MET A 102 32.540 9.873 3.664 1.00 16.74 C +ATOM 798 SD MET A 102 31.404 9.700 2.280 1.00 21.63 S +ATOM 799 CE MET A 102 30.899 11.439 2.077 1.00 19.14 C +ATOM 800 N VAL A 103 31.105 10.285 7.992 1.00 15.41 N +ATOM 801 CA VAL A 103 30.226 10.696 9.068 1.00 13.88 C +ATOM 802 C VAL A 103 31.032 11.364 10.206 1.00 17.54 C +ATOM 803 O VAL A 103 30.641 12.373 10.791 1.00 17.04 O +ATOM 804 CB VAL A 103 29.359 9.503 9.551 1.00 15.38 C +ATOM 805 CG1 VAL A 103 28.558 9.903 10.792 1.00 12.17 C +ATOM 806 CG2 VAL A 103 28.356 9.172 8.446 1.00 11.59 C +ATOM 807 N PHE A 104 32.177 10.802 10.532 1.00 9.88 N +ATOM 808 CA PHE A 104 33.019 11.360 11.535 1.00 11.84 C +ATOM 809 C PHE A 104 33.438 12.787 11.139 1.00 15.55 C +ATOM 810 O PHE A 104 33.451 13.686 11.902 1.00 12.88 O +ATOM 811 CB PHE A 104 34.269 10.483 11.562 1.00 10.22 C +ATOM 812 CG PHE A 104 35.212 10.890 12.637 1.00 14.73 C +ATOM 813 CD1 PHE A 104 36.213 11.837 12.414 1.00 11.68 C +ATOM 814 CD2 PHE A 104 35.169 10.234 13.874 1.00 15.23 C +ATOM 815 CE1 PHE A 104 37.120 12.171 13.435 1.00 18.47 C +ATOM 816 CE2 PHE A 104 36.081 10.527 14.889 1.00 13.07 C +ATOM 817 CZ PHE A 104 37.059 11.506 14.662 1.00 14.11 C +ATOM 818 N GLN A 105 33.802 12.995 9.901 1.00 8.41 N +ATOM 819 CA GLN A 105 34.286 14.294 9.408 1.00 17.64 C +ATOM 820 C GLN A 105 33.152 15.296 9.167 1.00 20.20 C +ATOM 821 O GLN A 105 33.217 16.443 9.521 1.00 17.87 O +ATOM 822 CB GLN A 105 35.022 14.103 8.054 1.00 14.75 C +ATOM 823 CG GLN A 105 35.642 15.416 7.523 1.00 16.70 C +ATOM 824 CD GLN A 105 36.221 15.328 6.110 1.00 19.62 C +ATOM 825 OE1 GLN A 105 36.231 14.263 5.464 1.00 18.96 O +ATOM 826 NE2 GLN A 105 36.722 16.484 5.620 1.00 24.10 N +ATOM 827 N MET A 106 32.078 14.870 8.514 1.00 17.42 N +ATOM 828 CA MET A 106 31.051 15.810 8.173 1.00 16.82 C +ATOM 829 C MET A 106 29.734 15.739 8.878 1.00 30.80 C +ATOM 830 O MET A 106 28.854 16.547 8.629 1.00 25.70 O +ATOM 831 CB MET A 106 31.010 16.029 6.661 1.00 17.30 C +ATOM 832 CG MET A 106 30.343 15.037 5.762 1.00 29.43 C +ATOM 833 SD MET A 106 30.957 15.287 4.053 1.00 39.67 S +ATOM 834 CE MET A 106 32.569 14.498 4.196 1.00 45.52 C +ATOM 835 N GLY A 107 29.589 14.798 9.793 1.00 17.30 N +ATOM 836 CA GLY A 107 28.318 14.649 10.495 1.00 14.34 C +ATOM 837 C GLY A 107 27.275 13.920 9.640 1.00 21.12 C +ATOM 838 O GLY A 107 27.309 13.904 8.406 1.00 23.39 O +ATOM 839 N GLU A 108 26.350 13.309 10.359 1.00 24.85 N +ATOM 840 CA GLU A 108 25.236 12.512 9.860 1.00 25.14 C +ATOM 841 C GLU A 108 24.454 13.261 8.783 1.00 30.83 C +ATOM 842 O GLU A 108 24.209 12.781 7.670 1.00 29.09 O +ATOM 843 CB GLU A 108 24.367 12.196 11.099 1.00 25.53 C +ATOM 844 CG GLU A 108 23.536 10.936 11.064 1.00 45.97 C +ATOM 845 CD GLU A 108 22.543 10.909 12.203 1.00 65.77 C +ATOM 846 OE1 GLU A 108 21.330 10.884 12.046 1.00 67.05 O +ATOM 847 OE2 GLU A 108 23.118 10.922 13.382 1.00 86.85 O +ATOM 848 N THR A 109 24.085 14.476 9.139 1.00 36.27 N +ATOM 849 CA THR A 109 23.318 15.335 8.284 1.00 25.47 C +ATOM 850 C THR A 109 24.009 15.627 6.999 1.00 31.57 C +ATOM 851 O THR A 109 23.407 15.598 5.941 1.00 27.31 O +ATOM 852 CB THR A 109 22.973 16.647 9.004 1.00 27.75 C +ATOM 853 OG1 THR A 109 22.434 16.284 10.251 1.00 44.10 O +ATOM 854 CG2 THR A 109 21.893 17.357 8.194 1.00 36.90 C +ATOM 855 N GLY A 110 25.288 15.930 7.105 1.00 26.39 N +ATOM 856 CA GLY A 110 26.051 16.237 5.923 1.00 23.13 C +ATOM 857 C GLY A 110 26.079 15.065 4.981 1.00 26.13 C +ATOM 858 O GLY A 110 25.811 15.211 3.791 1.00 26.04 O +ATOM 859 N VAL A 111 26.420 13.891 5.527 1.00 23.22 N +ATOM 860 CA VAL A 111 26.519 12.716 4.695 1.00 21.28 C +ATOM 861 C VAL A 111 25.159 12.347 4.083 1.00 27.68 C +ATOM 862 O VAL A 111 25.058 12.051 2.868 1.00 15.73 O +ATOM 863 CB VAL A 111 27.176 11.568 5.440 1.00 22.36 C +ATOM 864 CG1 VAL A 111 27.290 10.340 4.512 1.00 14.99 C +ATOM 865 CG2 VAL A 111 28.565 12.031 5.896 1.00 14.67 C +ATOM 866 N ALA A 112 24.103 12.421 4.925 1.00 22.69 N +ATOM 867 CA ALA A 112 22.755 12.102 4.427 1.00 23.72 C +ATOM 868 C ALA A 112 22.366 12.972 3.216 1.00 29.82 C +ATOM 869 O ALA A 112 21.519 12.548 2.413 1.00 30.24 O +ATOM 870 CB ALA A 112 21.702 12.041 5.535 1.00 21.74 C +ATOM 871 N GLY A 113 23.038 14.155 3.049 1.00 17.98 N +ATOM 872 CA GLY A 113 22.796 15.014 1.924 1.00 25.20 C +ATOM 873 C GLY A 113 23.327 14.510 0.583 1.00 42.63 C +ATOM 874 O GLY A 113 22.969 15.037 -0.470 1.00 32.25 O +ATOM 875 N PHE A 114 24.197 13.509 0.588 1.00 24.31 N +ATOM 876 CA PHE A 114 24.749 13.002 -0.671 1.00 17.04 C +ATOM 877 C PHE A 114 23.814 11.913 -1.249 1.00 20.04 C +ATOM 878 O PHE A 114 24.202 10.784 -1.512 1.00 19.67 O +ATOM 879 CB PHE A 114 26.159 12.392 -0.441 1.00 16.24 C +ATOM 880 CG PHE A 114 27.296 13.388 -0.159 1.00 19.86 C +ATOM 881 CD1 PHE A 114 28.417 13.397 -0.969 1.00 26.14 C +ATOM 882 CD2 PHE A 114 27.235 14.309 0.891 1.00 30.84 C +ATOM 883 CE1 PHE A 114 29.459 14.289 -0.778 1.00 36.13 C +ATOM 884 CE2 PHE A 114 28.265 15.199 1.119 1.00 25.28 C +ATOM 885 CZ PHE A 114 29.372 15.203 0.269 1.00 20.15 C +ATOM 886 N THR A 115 22.574 12.300 -1.478 1.00 19.86 N +ATOM 887 CA THR A 115 21.493 11.455 -1.951 1.00 15.88 C +ATOM 888 C THR A 115 21.849 10.506 -3.067 1.00 23.25 C +ATOM 889 O THR A 115 21.635 9.306 -2.985 1.00 19.73 O +ATOM 890 CB THR A 115 20.272 12.354 -2.322 1.00 32.46 C +ATOM 891 OG1 THR A 115 19.914 13.142 -1.210 1.00 32.47 O +ATOM 892 CG2 THR A 115 19.102 11.474 -2.646 1.00 38.36 C +ATOM 893 N ASN A 116 22.367 11.070 -4.141 1.00 14.23 N +ATOM 894 CA ASN A 116 22.704 10.324 -5.351 1.00 20.53 C +ATOM 895 C ASN A 116 23.822 9.298 -5.175 1.00 23.30 C +ATOM 896 O ASN A 116 23.750 8.165 -5.662 1.00 18.63 O +ATOM 897 CB ASN A 116 22.888 11.287 -6.567 1.00 21.09 C +ATOM 898 CG ASN A 116 21.647 12.178 -6.764 1.00 32.84 C +ATOM 899 OD1 ASN A 116 20.494 11.723 -6.558 1.00 42.74 O +ATOM 900 ND2 ASN A 116 21.853 13.468 -7.088 1.00 20.58 N +ATOM 901 N SER A 117 24.875 9.716 -4.472 1.00 20.04 N +ATOM 902 CA SER A 117 26.028 8.858 -4.173 1.00 21.51 C +ATOM 903 C SER A 117 25.601 7.691 -3.290 1.00 12.95 C +ATOM 904 O SER A 117 26.064 6.591 -3.475 1.00 15.96 O +ATOM 905 CB SER A 117 27.053 9.597 -3.359 1.00 16.39 C +ATOM 906 OG SER A 117 27.645 10.620 -4.089 1.00 28.30 O +ATOM 907 N LEU A 118 24.760 7.980 -2.276 1.00 17.54 N +ATOM 908 CA LEU A 118 24.267 6.943 -1.372 1.00 20.73 C +ATOM 909 C LEU A 118 23.503 5.879 -2.179 1.00 25.53 C +ATOM 910 O LEU A 118 23.650 4.676 -1.973 1.00 18.44 O +ATOM 911 CB LEU A 118 23.411 7.466 -0.179 1.00 17.88 C +ATOM 912 CG LEU A 118 24.164 8.379 0.824 1.00 17.34 C +ATOM 913 CD1 LEU A 118 23.237 8.889 1.917 1.00 19.55 C +ATOM 914 CD2 LEU A 118 25.356 7.702 1.455 1.00 14.88 C +ATOM 915 N ARG A 119 22.694 6.339 -3.124 1.00 16.54 N +ATOM 916 CA ARG A 119 21.897 5.412 -3.970 1.00 17.09 C +ATOM 917 C ARG A 119 22.821 4.520 -4.757 1.00 24.16 C +ATOM 918 O ARG A 119 22.628 3.328 -4.859 1.00 19.00 O +ATOM 919 CB ARG A 119 21.057 6.241 -4.947 1.00 23.11 C +ATOM 920 CG ARG A 119 19.659 5.777 -5.258 1.00 65.00 C +ATOM 921 CD ARG A 119 19.074 6.682 -6.329 1.00 64.29 C +ATOM 922 NE ARG A 119 19.890 6.649 -7.551 1.00 84.43 N +ATOM 923 CZ ARG A 119 20.640 7.673 -7.984 1.00 81.42 C +ATOM 924 NH1 ARG A 119 20.678 8.828 -7.321 1.00 74.56 N +ATOM 925 NH2 ARG A 119 21.358 7.545 -9.109 1.00 81.05 N +ATOM 926 N MET A 120 23.852 5.134 -5.313 1.00 16.02 N +ATOM 927 CA MET A 120 24.814 4.403 -6.123 1.00 17.57 C +ATOM 928 C MET A 120 25.597 3.396 -5.289 1.00 20.97 C +ATOM 929 O MET A 120 25.898 2.336 -5.781 1.00 21.18 O +ATOM 930 CB MET A 120 25.786 5.314 -6.981 1.00 14.34 C +ATOM 931 CG MET A 120 25.046 6.155 -7.999 1.00 16.56 C +ATOM 932 SD MET A 120 26.131 7.443 -8.598 1.00 30.19 S +ATOM 933 CE MET A 120 24.971 8.753 -9.047 1.00 28.95 C +ATOM 934 N LEU A 121 25.977 3.727 -4.045 1.00 17.31 N +ATOM 935 CA LEU A 121 26.725 2.749 -3.291 1.00 12.58 C +ATOM 936 C LEU A 121 25.814 1.578 -2.988 1.00 21.43 C +ATOM 937 O LEU A 121 26.220 0.439 -2.992 1.00 14.58 O +ATOM 938 CB LEU A 121 27.262 3.326 -1.967 1.00 16.69 C +ATOM 939 CG LEU A 121 28.318 4.427 -2.189 1.00 20.34 C +ATOM 940 CD1 LEU A 121 28.406 5.297 -0.939 1.00 21.73 C +ATOM 941 CD2 LEU A 121 29.679 3.850 -2.567 1.00 11.00 C +ATOM 942 N GLN A 122 24.557 1.886 -2.678 1.00 11.47 N +ATOM 943 CA GLN A 122 23.596 0.866 -2.350 1.00 15.32 C +ATOM 944 C GLN A 122 23.458 -0.138 -3.486 1.00 28.33 C +ATOM 945 O GLN A 122 23.353 -1.348 -3.308 1.00 29.44 O +ATOM 946 CB GLN A 122 22.245 1.490 -1.949 1.00 18.29 C +ATOM 947 CG GLN A 122 21.811 0.798 -0.675 1.00 55.60 C +ATOM 948 CD GLN A 122 20.393 1.033 -0.298 1.00 67.59 C +ATOM 949 OE1 GLN A 122 20.012 2.181 -0.038 1.00 54.23 O +ATOM 950 NE2 GLN A 122 19.644 -0.070 -0.177 1.00 58.00 N +ATOM 951 N GLN A 123 23.496 0.401 -4.683 1.00 16.40 N +ATOM 952 CA GLN A 123 23.348 -0.376 -5.878 1.00 17.62 C +ATOM 953 C GLN A 123 24.631 -0.983 -6.286 1.00 31.95 C +ATOM 954 O GLN A 123 24.626 -1.674 -7.304 1.00 24.42 O +ATOM 955 CB GLN A 123 22.825 0.466 -7.058 1.00 25.68 C +ATOM 956 CG GLN A 123 21.376 0.982 -6.880 1.00 24.69 C +ATOM 957 CD GLN A 123 20.954 1.900 -8.035 1.00 30.49 C +ATOM 958 OE1 GLN A 123 20.936 1.477 -9.193 1.00 66.60 O +ATOM 959 NE2 GLN A 123 20.638 3.158 -7.735 1.00 61.99 N +ATOM 960 N LYS A 124 25.716 -0.730 -5.516 1.00 15.11 N +ATOM 961 CA LYS A 124 27.008 -1.317 -5.865 1.00 10.51 C +ATOM 962 C LYS A 124 27.585 -0.851 -7.205 1.00 14.78 C +ATOM 963 O LYS A 124 28.295 -1.588 -7.862 1.00 19.73 O +ATOM 964 CB LYS A 124 27.027 -2.839 -5.728 1.00 17.13 C +ATOM 965 CG LYS A 124 26.526 -3.270 -4.341 1.00 16.95 C +ATOM 966 CD LYS A 124 27.015 -4.663 -3.876 1.00 14.40 C +ATOM 967 CE LYS A 124 26.410 -5.082 -2.541 1.00 18.12 C +ATOM 968 NZ LYS A 124 27.154 -4.561 -1.411 1.00 17.42 N +ATOM 969 N ARG A 125 27.349 0.431 -7.583 1.00 14.67 N +ATOM 970 CA ARG A 125 27.905 0.994 -8.805 1.00 16.38 C +ATOM 971 C ARG A 125 29.071 1.856 -8.372 1.00 26.92 C +ATOM 972 O ARG A 125 28.937 3.076 -8.213 1.00 17.90 O +ATOM 973 CB ARG A 125 26.834 1.806 -9.496 1.00 12.00 C +ATOM 974 CG ARG A 125 25.696 0.900 -9.861 1.00 17.96 C +ATOM 975 CD ARG A 125 24.517 1.729 -10.252 1.00 30.31 C +ATOM 976 NE ARG A 125 23.490 0.932 -10.855 1.00 71.19 N +ATOM 977 CZ ARG A 125 22.972 1.206 -12.032 1.00 86.31 C +ATOM 978 NH1 ARG A 125 23.378 2.251 -12.749 1.00 70.57 N +ATOM 979 NH2 ARG A 125 22.018 0.406 -12.501 1.00 50.88 N +ATOM 980 N TRP A 126 30.195 1.157 -8.112 1.00 18.85 N +ATOM 981 CA TRP A 126 31.412 1.745 -7.553 1.00 18.86 C +ATOM 982 C TRP A 126 32.035 2.887 -8.312 1.00 17.58 C +ATOM 983 O TRP A 126 32.326 3.894 -7.741 1.00 17.03 O +ATOM 984 CB TRP A 126 32.443 0.685 -7.095 1.00 18.04 C +ATOM 985 CG TRP A 126 31.815 -0.518 -6.400 1.00 14.12 C +ATOM 986 CD1 TRP A 126 31.985 -1.824 -6.759 1.00 14.40 C +ATOM 987 CD2 TRP A 126 31.004 -0.523 -5.208 1.00 18.20 C +ATOM 988 NE1 TRP A 126 31.337 -2.637 -5.885 1.00 17.87 N +ATOM 989 CE2 TRP A 126 30.722 -1.874 -4.901 1.00 17.85 C +ATOM 990 CE3 TRP A 126 30.510 0.475 -4.375 1.00 12.54 C +ATOM 991 CZ2 TRP A 126 29.960 -2.241 -3.779 1.00 13.54 C +ATOM 992 CZ3 TRP A 126 29.757 0.103 -3.277 1.00 11.48 C +ATOM 993 CH2 TRP A 126 29.469 -1.248 -2.988 1.00 19.57 C +ATOM 994 N ASP A 127 32.216 2.709 -9.578 1.00 17.95 N +ATOM 995 CA ASP A 127 32.779 3.725 -10.433 1.00 18.94 C +ATOM 996 C ASP A 127 31.909 4.936 -10.525 1.00 18.48 C +ATOM 997 O ASP A 127 32.397 6.068 -10.392 1.00 24.77 O +ATOM 998 CB ASP A 127 33.082 3.163 -11.838 1.00 19.18 C +ATOM 999 CG ASP A 127 34.364 2.330 -11.786 1.00 23.78 C +ATOM 1000 OD1 ASP A 127 34.574 1.491 -10.929 1.00 51.90 O +ATOM 1001 OD2 ASP A 127 35.272 2.705 -12.652 1.00 76.90 O +ATOM 1002 N GLU A 128 30.601 4.726 -10.697 1.00 19.23 N +ATOM 1003 CA GLU A 128 29.686 5.849 -10.811 1.00 17.73 C +ATOM 1004 C GLU A 128 29.653 6.620 -9.531 1.00 25.10 C +ATOM 1005 O GLU A 128 29.647 7.844 -9.504 1.00 19.92 O +ATOM 1006 CB GLU A 128 28.272 5.339 -11.159 1.00 28.35 C +ATOM 1007 CG GLU A 128 28.233 4.548 -12.488 1.00 33.02 C +ATOM 1008 CD GLU A 128 28.368 3.031 -12.418 1.00 78.53 C +ATOM 1009 OE1 GLU A 128 29.273 2.385 -11.834 1.00 34.88 O +ATOM 1010 OE2 GLU A 128 27.459 2.475 -13.182 1.00 62.69 O +ATOM 1011 N ALA A 129 29.596 5.880 -8.442 1.00 16.01 N +ATOM 1012 CA ALA A 129 29.598 6.565 -7.152 1.00 18.14 C +ATOM 1013 C ALA A 129 30.898 7.396 -6.897 1.00 12.16 C +ATOM 1014 O ALA A 129 30.819 8.459 -6.314 1.00 18.77 O +ATOM 1015 CB ALA A 129 29.454 5.566 -6.010 1.00 16.76 C +ATOM 1016 N ALA A 130 32.084 6.862 -7.238 1.00 11.84 N +ATOM 1017 CA ALA A 130 33.354 7.558 -7.022 1.00 17.56 C +ATOM 1018 C ALA A 130 33.348 8.896 -7.768 1.00 23.20 C +ATOM 1019 O ALA A 130 33.747 9.932 -7.262 1.00 19.93 O +ATOM 1020 CB ALA A 130 34.528 6.682 -7.485 1.00 16.57 C +ATOM 1021 N VAL A 131 32.867 8.866 -9.001 1.00 21.14 N +ATOM 1022 CA VAL A 131 32.783 10.066 -9.824 1.00 24.84 C +ATOM 1023 C VAL A 131 31.807 11.082 -9.196 1.00 23.61 C +ATOM 1024 O VAL A 131 32.112 12.260 -9.013 1.00 26.22 O +ATOM 1025 CB VAL A 131 32.373 9.693 -11.245 1.00 20.47 C +ATOM 1026 CG1 VAL A 131 31.825 10.904 -11.977 1.00 24.52 C +ATOM 1027 CG2 VAL A 131 33.535 9.049 -11.990 1.00 19.07 C +ATOM 1028 N ASN A 132 30.618 10.615 -8.779 1.00 17.17 N +ATOM 1029 CA ASN A 132 29.649 11.519 -8.164 1.00 12.32 C +ATOM 1030 C ASN A 132 30.160 12.163 -6.859 1.00 16.65 C +ATOM 1031 O ASN A 132 29.934 13.340 -6.570 1.00 18.39 O +ATOM 1032 CB ASN A 132 28.313 10.758 -7.897 1.00 14.82 C +ATOM 1033 CG ASN A 132 27.183 11.709 -7.530 1.00 17.90 C +ATOM 1034 OD1 ASN A 132 26.820 11.898 -6.357 1.00 19.02 O +ATOM 1035 ND2 ASN A 132 26.625 12.340 -8.546 1.00 17.48 N +ATOM 1036 N LEU A 133 30.796 11.343 -6.018 1.00 17.99 N +ATOM 1037 CA LEU A 133 31.287 11.820 -4.727 1.00 13.99 C +ATOM 1038 C LEU A 133 32.287 12.981 -4.900 1.00 18.32 C +ATOM 1039 O LEU A 133 32.417 13.829 -4.003 1.00 21.23 O +ATOM 1040 CB LEU A 133 31.995 10.662 -3.931 1.00 14.10 C +ATOM 1041 CG LEU A 133 31.075 9.661 -3.160 1.00 13.98 C +ATOM 1042 CD1 LEU A 133 31.857 8.369 -2.778 1.00 16.02 C +ATOM 1043 CD2 LEU A 133 30.552 10.349 -1.916 1.00 15.98 C +ATOM 1044 N ALA A 134 33.032 12.975 -6.049 1.00 17.14 N +ATOM 1045 CA ALA A 134 34.095 13.953 -6.338 1.00 17.57 C +ATOM 1046 C ALA A 134 33.564 15.323 -6.712 1.00 22.09 C +ATOM 1047 O ALA A 134 34.294 16.323 -6.665 1.00 22.19 O +ATOM 1048 CB ALA A 134 35.134 13.376 -7.299 1.00 11.92 C +ATOM 1049 N LYS A 135 32.251 15.368 -7.022 1.00 14.06 N +ATOM 1050 CA LYS A 135 31.540 16.636 -7.348 1.00 13.89 C +ATOM 1051 C LYS A 135 30.920 17.245 -6.095 1.00 20.79 C +ATOM 1052 O LYS A 135 29.681 17.295 -5.937 1.00 20.62 O +ATOM 1053 CB LYS A 135 30.372 16.339 -8.240 1.00 16.69 C +ATOM 1054 CG LYS A 135 30.899 15.804 -9.525 1.00 20.98 C +ATOM 1055 CD LYS A 135 29.768 15.292 -10.383 1.00 41.19 C +ATOM 1056 CE LYS A 135 30.245 15.040 -11.794 1.00 52.56 C +ATOM 1057 NZ LYS A 135 29.589 13.865 -12.379 1.00 78.57 N +ATOM 1058 N SER A 136 31.784 17.665 -5.193 1.00 14.39 N +ATOM 1059 CA SER A 136 31.324 18.165 -3.927 1.00 20.36 C +ATOM 1060 C SER A 136 32.326 19.165 -3.373 1.00 15.42 C +ATOM 1061 O SER A 136 33.512 19.101 -3.617 1.00 17.29 O +ATOM 1062 CB SER A 136 31.233 16.988 -2.928 1.00 10.23 C +ATOM 1063 OG SER A 136 32.559 16.403 -2.813 1.00 17.10 O +ATOM 1064 N ARG A 137 31.837 20.059 -2.573 1.00 14.03 N +ATOM 1065 CA ARG A 137 32.694 20.980 -1.872 1.00 16.52 C +ATOM 1066 C ARG A 137 33.762 20.169 -1.114 1.00 21.04 C +ATOM 1067 O ARG A 137 34.965 20.512 -1.102 1.00 14.31 O +ATOM 1068 CB ARG A 137 31.814 21.756 -0.873 1.00 12.94 C +ATOM 1069 CG ARG A 137 32.660 22.807 -0.154 1.00 18.95 C +ATOM 1070 CD ARG A 137 32.017 23.455 1.076 1.00 27.27 C +ATOM 1071 NE ARG A 137 32.828 24.583 1.590 1.00 32.80 N +ATOM 1072 CZ ARG A 137 33.741 24.366 2.528 1.00 39.47 C +ATOM 1073 NH1 ARG A 137 33.904 23.138 3.016 1.00 37.53 N +ATOM 1074 NH2 ARG A 137 34.499 25.355 2.987 1.00 55.35 N +ATOM 1075 N TRP A 138 33.304 19.062 -0.463 1.00 18.54 N +ATOM 1076 CA TRP A 138 34.137 18.139 0.318 1.00 12.82 C +ATOM 1077 C TRP A 138 35.450 17.763 -0.402 1.00 10.42 C +ATOM 1078 O TRP A 138 36.546 17.852 0.165 1.00 16.99 O +ATOM 1079 CB TRP A 138 33.334 16.858 0.629 1.00 11.52 C +ATOM 1080 CG TRP A 138 34.132 15.747 1.251 1.00 10.08 C +ATOM 1081 CD1 TRP A 138 34.746 15.778 2.477 1.00 20.06 C +ATOM 1082 CD2 TRP A 138 34.266 14.389 0.761 1.00 10.35 C +ATOM 1083 NE1 TRP A 138 35.308 14.537 2.746 1.00 19.84 N +ATOM 1084 CE2 TRP A 138 34.995 13.658 1.716 1.00 20.26 C +ATOM 1085 CE3 TRP A 138 33.761 13.739 -0.381 1.00 9.57 C +ATOM 1086 CZ2 TRP A 138 35.308 12.304 1.542 1.00 17.99 C +ATOM 1087 CZ3 TRP A 138 34.078 12.406 -0.539 1.00 27.30 C +ATOM 1088 CH2 TRP A 138 34.839 11.695 0.420 1.00 18.46 C +ATOM 1089 N TYR A 139 35.291 17.302 -1.671 1.00 13.00 N +ATOM 1090 CA TYR A 139 36.382 16.891 -2.530 1.00 16.24 C +ATOM 1091 C TYR A 139 37.312 18.069 -2.869 1.00 29.94 C +ATOM 1092 O TYR A 139 38.528 17.933 -2.959 1.00 19.08 O +ATOM 1093 CB TYR A 139 35.821 16.380 -3.820 1.00 14.77 C +ATOM 1094 CG TYR A 139 36.894 15.833 -4.702 1.00 20.86 C +ATOM 1095 CD1 TYR A 139 37.387 14.542 -4.486 1.00 19.08 C +ATOM 1096 CD2 TYR A 139 37.357 16.571 -5.795 1.00 23.46 C +ATOM 1097 CE1 TYR A 139 38.343 13.981 -5.341 1.00 20.72 C +ATOM 1098 CE2 TYR A 139 38.326 16.025 -6.645 1.00 28.16 C +ATOM 1099 CZ TYR A 139 38.819 14.742 -6.410 1.00 54.89 C +ATOM 1100 OH TYR A 139 39.754 14.214 -7.243 1.00 50.09 O +ATOM 1101 N ASN A 140 36.731 19.246 -3.070 1.00 17.44 N +ATOM 1102 CA ASN A 140 37.526 20.461 -3.363 1.00 20.46 C +ATOM 1103 C ASN A 140 38.294 20.992 -2.145 1.00 14.74 C +ATOM 1104 O ASN A 140 39.438 21.390 -2.205 1.00 15.39 O +ATOM 1105 CB ASN A 140 36.588 21.483 -4.058 1.00 19.73 C +ATOM 1106 CG ASN A 140 36.316 21.033 -5.518 1.00 20.60 C +ATOM 1107 OD1 ASN A 140 35.223 20.523 -5.868 1.00 21.45 O +ATOM 1108 ND2 ASN A 140 37.368 21.091 -6.339 1.00 22.64 N +ATOM 1109 N GLN A 141 37.661 20.932 -1.013 1.00 12.14 N +ATOM 1110 CA GLN A 141 38.216 21.392 0.260 1.00 17.22 C +ATOM 1111 C GLN A 141 39.225 20.486 0.957 1.00 24.55 C +ATOM 1112 O GLN A 141 40.126 21.003 1.665 1.00 19.13 O +ATOM 1113 CB GLN A 141 37.167 21.858 1.325 1.00 18.46 C +ATOM 1114 CG GLN A 141 36.239 23.023 0.904 1.00 43.07 C +ATOM 1115 CD GLN A 141 36.891 24.179 0.119 1.00 50.45 C +ATOM 1116 OE1 GLN A 141 36.551 24.500 -1.101 1.00 35.37 O +ATOM 1117 NE2 GLN A 141 37.791 24.862 0.836 1.00 28.35 N +ATOM 1118 N THR A 142 39.052 19.160 0.883 1.00 15.72 N +ATOM 1119 CA THR A 142 40.012 18.239 1.532 1.00 11.71 C +ATOM 1120 C THR A 142 40.311 17.199 0.548 1.00 20.99 C +ATOM 1121 O THR A 142 39.959 16.036 0.720 1.00 18.00 O +ATOM 1122 CB THR A 142 39.456 17.581 2.805 1.00 19.08 C +ATOM 1123 OG1 THR A 142 38.075 17.302 2.634 1.00 19.83 O +ATOM 1124 CG2 THR A 142 39.630 18.570 3.939 1.00 17.04 C +ATOM 1125 N ALA A 143 40.923 17.631 -0.518 1.00 12.20 N +ATOM 1126 CA ALA A 143 41.172 16.720 -1.633 1.00 16.47 C +ATOM 1127 C ALA A 143 41.958 15.428 -1.369 1.00 21.88 C +ATOM 1128 O ALA A 143 41.584 14.360 -1.884 1.00 16.53 O +ATOM 1129 CB ALA A 143 41.732 17.437 -2.861 1.00 23.55 C +ATOM 1130 N ASN A 144 43.070 15.467 -0.626 1.00 10.74 N +ATOM 1131 CA ASN A 144 43.845 14.195 -0.507 1.00 14.52 C +ATOM 1132 C ASN A 144 43.095 13.159 0.343 1.00 18.50 C +ATOM 1133 O ASN A 144 43.063 11.982 0.059 1.00 14.77 O +ATOM 1134 CB ASN A 144 45.264 14.482 0.038 1.00 15.94 C +ATOM 1135 CG ASN A 144 46.148 15.278 -0.991 1.00 25.89 C +ATOM 1136 OD1 ASN A 144 47.020 16.057 -0.610 1.00 36.72 O +ATOM 1137 ND2 ASN A 144 45.962 15.049 -2.298 1.00 31.58 N +ATOM 1138 N ARG A 145 42.431 13.664 1.382 1.00 12.56 N +ATOM 1139 CA ARG A 145 41.606 12.829 2.233 1.00 19.33 C +ATOM 1140 C ARG A 145 40.373 12.269 1.471 1.00 14.17 C +ATOM 1141 O ARG A 145 40.086 11.044 1.525 1.00 17.27 O +ATOM 1142 CB ARG A 145 41.154 13.524 3.500 1.00 21.46 C +ATOM 1143 CG ARG A 145 40.142 12.634 4.211 1.00 21.48 C +ATOM 1144 CD ARG A 145 39.475 13.330 5.342 1.00 25.39 C +ATOM 1145 NE ARG A 145 38.802 12.424 6.255 1.00 22.77 N +ATOM 1146 CZ ARG A 145 38.708 12.795 7.523 1.00 21.20 C +ATOM 1147 NH1 ARG A 145 39.254 13.979 7.884 1.00 15.09 N +ATOM 1148 NH2 ARG A 145 38.065 12.016 8.416 1.00 13.99 N +ATOM 1149 N ALA A 146 39.616 13.172 0.790 1.00 13.37 N +ATOM 1150 CA ALA A 146 38.475 12.760 0.012 1.00 15.80 C +ATOM 1151 C ALA A 146 38.937 11.655 -0.955 1.00 22.69 C +ATOM 1152 O ALA A 146 38.319 10.612 -1.067 1.00 15.43 O +ATOM 1153 CB ALA A 146 37.843 13.946 -0.729 1.00 11.67 C +ATOM 1154 N LYS A 147 40.074 11.847 -1.649 1.00 18.65 N +ATOM 1155 CA LYS A 147 40.575 10.823 -2.601 1.00 15.31 C +ATOM 1156 C LYS A 147 40.830 9.466 -1.982 1.00 14.52 C +ATOM 1157 O LYS A 147 40.564 8.416 -2.606 1.00 18.46 O +ATOM 1158 CB LYS A 147 41.851 11.231 -3.268 1.00 19.12 C +ATOM 1159 CG LYS A 147 41.560 12.207 -4.364 1.00 32.20 C +ATOM 1160 CD LYS A 147 42.825 12.706 -5.006 1.00 49.02 C +ATOM 1161 CE LYS A 147 42.516 13.881 -5.887 1.00 36.54 C +ATOM 1162 NZ LYS A 147 43.685 14.738 -6.061 1.00 66.82 N +ATOM 1163 N ARG A 148 41.337 9.487 -0.755 1.00 11.44 N +ATOM 1164 CA ARG A 148 41.582 8.226 -0.071 1.00 9.47 C +ATOM 1165 C ARG A 148 40.269 7.529 0.202 1.00 13.68 C +ATOM 1166 O ARG A 148 40.142 6.314 -0.046 1.00 13.50 O +ATOM 1167 CB ARG A 148 42.375 8.373 1.256 1.00 11.93 C +ATOM 1168 CG ARG A 148 43.852 8.770 1.036 1.00 13.18 C +ATOM 1169 CD ARG A 148 44.638 8.558 2.277 1.00 12.35 C +ATOM 1170 NE ARG A 148 44.357 9.584 3.255 1.00 15.91 N +ATOM 1171 CZ ARG A 148 44.917 10.789 3.275 1.00 25.99 C +ATOM 1172 NH1 ARG A 148 44.572 11.654 4.184 1.00 15.18 N +ATOM 1173 NH2 ARG A 148 45.830 11.158 2.358 1.00 17.31 N +ATOM 1174 N VAL A 149 39.288 8.322 0.703 1.00 12.36 N +ATOM 1175 CA VAL A 149 37.967 7.753 0.996 1.00 10.37 C +ATOM 1176 C VAL A 149 37.260 7.222 -0.266 1.00 16.66 C +ATOM 1177 O VAL A 149 36.762 6.093 -0.337 1.00 13.76 O +ATOM 1178 CB VAL A 149 37.148 8.756 1.808 1.00 9.26 C +ATOM 1179 CG1 VAL A 149 35.708 8.215 2.030 1.00 14.65 C +ATOM 1180 CG2 VAL A 149 37.874 9.019 3.153 1.00 9.55 C +ATOM 1181 N ILE A 150 37.255 8.043 -1.286 1.00 11.09 N +ATOM 1182 CA ILE A 150 36.715 7.704 -2.565 1.00 11.24 C +ATOM 1183 C ILE A 150 37.293 6.396 -3.087 1.00 17.31 C +ATOM 1184 O ILE A 150 36.530 5.557 -3.504 1.00 20.26 O +ATOM 1185 CB ILE A 150 36.759 8.838 -3.609 1.00 12.19 C +ATOM 1186 CG1 ILE A 150 35.791 9.949 -3.225 1.00 17.76 C +ATOM 1187 CG2 ILE A 150 36.336 8.296 -4.967 1.00 22.57 C +ATOM 1188 CD1 ILE A 150 36.035 11.297 -3.870 1.00 11.44 C +ATOM 1189 N THR A 151 38.628 6.226 -3.102 1.00 16.80 N +ATOM 1190 CA THR A 151 39.307 5.001 -3.590 1.00 18.84 C +ATOM 1191 C THR A 151 38.857 3.788 -2.798 1.00 13.06 C +ATOM 1192 O THR A 151 38.700 2.713 -3.368 1.00 15.81 O +ATOM 1193 CB THR A 151 40.859 5.124 -3.556 1.00 26.57 C +ATOM 1194 OG1 THR A 151 41.317 6.195 -4.370 1.00 25.60 O +ATOM 1195 CG2 THR A 151 41.558 3.821 -3.919 1.00 24.52 C +ATOM 1196 N THR A 152 38.653 4.020 -1.478 1.00 12.84 N +ATOM 1197 CA THR A 152 38.197 2.992 -0.585 1.00 14.05 C +ATOM 1198 C THR A 152 36.803 2.483 -1.032 1.00 18.94 C +ATOM 1199 O THR A 152 36.539 1.224 -1.106 1.00 15.47 O +ATOM 1200 CB THR A 152 38.290 3.453 0.910 1.00 16.01 C +ATOM 1201 OG1 THR A 152 39.628 3.854 1.230 1.00 12.40 O +ATOM 1202 CG2 THR A 152 37.921 2.330 1.859 1.00 15.39 C +ATOM 1203 N PHE A 153 35.889 3.441 -1.341 1.00 11.24 N +ATOM 1204 CA PHE A 153 34.551 3.027 -1.814 1.00 13.60 C +ATOM 1205 C PHE A 153 34.647 2.371 -3.182 1.00 23.77 C +ATOM 1206 O PHE A 153 33.925 1.445 -3.528 1.00 19.15 O +ATOM 1207 CB PHE A 153 33.629 4.238 -1.974 1.00 13.39 C +ATOM 1208 CG PHE A 153 32.977 4.715 -0.720 1.00 15.61 C +ATOM 1209 CD1 PHE A 153 33.062 6.066 -0.368 1.00 17.99 C +ATOM 1210 CD2 PHE A 153 32.189 3.866 0.067 1.00 16.87 C +ATOM 1211 CE1 PHE A 153 32.451 6.570 0.784 1.00 20.52 C +ATOM 1212 CE2 PHE A 153 31.516 4.344 1.202 1.00 15.71 C +ATOM 1213 CZ PHE A 153 31.668 5.699 1.551 1.00 20.54 C +ATOM 1214 N ARG A 154 35.552 2.899 -3.983 1.00 19.10 N +ATOM 1215 CA ARG A 154 35.767 2.406 -5.310 1.00 16.81 C +ATOM 1216 C ARG A 154 36.233 0.952 -5.402 1.00 25.97 C +ATOM 1217 O ARG A 154 35.684 0.147 -6.111 1.00 29.42 O +ATOM 1218 CB ARG A 154 36.679 3.276 -6.147 1.00 17.20 C +ATOM 1219 CG ARG A 154 36.374 2.970 -7.626 1.00 31.12 C +ATOM 1220 CD ARG A 154 37.095 3.820 -8.683 1.00 34.05 C +ATOM 1221 NE ARG A 154 38.417 4.242 -8.205 1.00 65.60 N +ATOM 1222 CZ ARG A 154 39.597 3.611 -8.416 1.00 93.71 C +ATOM 1223 NH1 ARG A 154 39.740 2.474 -9.130 1.00 58.25 N +ATOM 1224 NH2 ARG A 154 40.679 4.169 -7.884 1.00 67.12 N +ATOM 1225 N THR A 155 37.273 0.630 -4.694 1.00 17.35 N +ATOM 1226 CA THR A 155 37.887 -0.666 -4.732 1.00 18.60 C +ATOM 1227 C THR A 155 37.505 -1.627 -3.628 1.00 30.11 C +ATOM 1228 O THR A 155 37.720 -2.796 -3.776 1.00 22.69 O +ATOM 1229 CB THR A 155 39.424 -0.512 -4.718 1.00 19.36 C +ATOM 1230 OG1 THR A 155 39.822 -0.103 -3.424 1.00 18.61 O +ATOM 1231 CG2 THR A 155 39.875 0.532 -5.711 1.00 25.65 C +ATOM 1232 N GLY A 156 37.054 -1.176 -2.485 1.00 16.70 N +ATOM 1233 CA GLY A 156 36.767 -2.124 -1.431 1.00 16.49 C +ATOM 1234 C GLY A 156 38.019 -2.726 -0.769 1.00 22.58 C +ATOM 1235 O GLY A 156 37.953 -3.745 -0.096 1.00 19.02 O +ATOM 1236 N THR A 157 39.155 -2.047 -0.907 1.00 19.09 N +ATOM 1237 CA THR A 157 40.413 -2.458 -0.306 1.00 13.95 C +ATOM 1238 C THR A 157 41.016 -1.278 0.438 1.00 18.27 C +ATOM 1239 O THR A 157 40.505 -0.181 0.369 1.00 15.27 O +ATOM 1240 CB THR A 157 41.408 -2.838 -1.410 1.00 28.74 C +ATOM 1241 OG1 THR A 157 41.965 -1.649 -1.989 1.00 21.61 O +ATOM 1242 CG2 THR A 157 40.674 -3.665 -2.480 1.00 31.90 C +ATOM 1243 N TRP A 158 42.109 -1.527 1.140 1.00 15.38 N +ATOM 1244 CA TRP A 158 42.790 -0.523 1.927 1.00 12.72 C +ATOM 1245 C TRP A 158 43.986 0.051 1.234 1.00 15.54 C +ATOM 1246 O TRP A 158 44.802 0.684 1.875 1.00 22.21 O +ATOM 1247 CB TRP A 158 43.342 -1.125 3.203 1.00 15.82 C +ATOM 1248 CG TRP A 158 42.307 -1.529 4.159 1.00 17.84 C +ATOM 1249 CD1 TRP A 158 42.033 -2.801 4.491 1.00 14.61 C +ATOM 1250 CD2 TRP A 158 41.410 -0.673 4.925 1.00 15.77 C +ATOM 1251 NE1 TRP A 158 41.004 -2.821 5.408 1.00 21.13 N +ATOM 1252 CE2 TRP A 158 40.615 -1.528 5.719 1.00 22.94 C +ATOM 1253 CE3 TRP A 158 41.240 0.723 5.060 1.00 15.30 C +ATOM 1254 CZ2 TRP A 158 39.677 -1.038 6.641 1.00 21.27 C +ATOM 1255 CZ3 TRP A 158 40.322 1.197 5.966 1.00 20.25 C +ATOM 1256 CH2 TRP A 158 39.528 0.324 6.738 1.00 24.02 C +ATOM 1257 N ASP A 159 44.094 -0.156 -0.054 1.00 18.71 N +ATOM 1258 CA ASP A 159 45.229 0.347 -0.801 1.00 22.92 C +ATOM 1259 C ASP A 159 45.560 1.821 -0.636 1.00 20.63 C +ATOM 1260 O ASP A 159 46.710 2.197 -0.749 1.00 19.00 O +ATOM 1261 CB ASP A 159 45.015 0.140 -2.298 1.00 26.38 C +ATOM 1262 CG ASP A 159 44.940 -1.291 -2.708 1.00 46.33 C +ATOM 1263 OD1 ASP A 159 44.450 -1.625 -3.758 1.00 54.71 O +ATOM 1264 OD2 ASP A 159 45.424 -2.126 -1.820 1.00 42.35 O +ATOM 1265 N ALA A 160 44.566 2.697 -0.480 1.00 15.42 N +ATOM 1266 CA ALA A 160 44.907 4.124 -0.393 1.00 18.90 C +ATOM 1267 C ALA A 160 45.620 4.471 0.888 1.00 20.54 C +ATOM 1268 O ALA A 160 46.264 5.492 1.022 1.00 22.11 O +ATOM 1269 CB ALA A 160 43.673 4.996 -0.573 1.00 16.21 C +ATOM 1270 N TYR A 161 45.479 3.600 1.847 1.00 15.23 N +ATOM 1271 CA TYR A 161 46.067 3.828 3.120 1.00 13.16 C +ATOM 1272 C TYR A 161 47.314 2.999 3.334 1.00 27.54 C +ATOM 1273 O TYR A 161 47.983 3.210 4.339 1.00 29.66 O +ATOM 1274 CB TYR A 161 45.069 3.479 4.264 1.00 14.63 C +ATOM 1275 CG TYR A 161 43.938 4.474 4.346 1.00 18.53 C +ATOM 1276 CD1 TYR A 161 44.076 5.620 5.138 1.00 14.22 C +ATOM 1277 CD2 TYR A 161 42.789 4.320 3.571 1.00 12.51 C +ATOM 1278 CE1 TYR A 161 43.070 6.582 5.193 1.00 12.65 C +ATOM 1279 CE2 TYR A 161 41.793 5.281 3.585 1.00 11.66 C +ATOM 1280 CZ TYR A 161 41.933 6.422 4.404 1.00 16.23 C +ATOM 1281 OH TYR A 161 40.915 7.384 4.400 1.00 14.27 O +ATOM 1282 N LYS A 162 47.578 2.016 2.466 1.00 41.49 N +ATOM 1283 CA LYS A 162 48.714 1.113 2.687 1.00 53.43 C +ATOM 1284 C LYS A 162 50.075 1.706 2.437 1.00 49.84 C +ATOM 1285 O LYS A 162 51.147 1.243 2.825 1.00 87.37 O +ATOM 1286 CB LYS A 162 48.481 -0.346 2.378 1.00 50.82 C +ATOM 1287 CG LYS A 162 47.582 -0.989 3.426 1.00 54.24 C +ATOM 1288 CD LYS A 162 46.943 -2.335 3.001 1.00 66.13 C +ATOM 1289 CE LYS A 162 46.371 -3.144 4.215 1.00 76.31 C +ATOM 1290 NZ LYS A 162 45.455 -4.287 3.895 1.00 61.52 N +ATOM 1291 N ASN A 163 49.928 2.811 1.816 1.00 53.75 N +ATOM 1292 CA ASN A 163 50.928 3.743 1.495 1.00 60.44 C +ATOM 1293 C ASN A 163 51.525 4.372 2.794 1.00 75.81 C +ATOM 1294 O ASN A 163 52.691 4.222 3.162 1.00 71.93 O +ATOM 1295 CB ASN A 163 50.011 4.853 0.920 1.00 61.43 C +ATOM 1296 CG ASN A 163 49.531 4.760 -0.529 1.00 78.71 C +ATOM 1297 OD1 ASN A 163 49.410 3.674 -1.126 1.00 81.08 O +ATOM 1298 ND2 ASN A 163 49.235 5.936 -1.101 1.00 71.50 N +ATOM 1299 N LEU A 164 50.583 5.065 3.448 1.00 88.67 N +ATOM 1300 CA LEU A 164 50.548 6.019 4.565 1.00 61.75 C +ATOM 1301 C LEU A 164 50.880 5.606 6.029 1.00 78.36 C +ATOM 1302 O LEU A 164 51.459 6.417 6.819 1.00 87.11 O +ATOM 1303 CB LEU A 164 49.164 6.716 4.485 1.00 38.13 C +ATOM 1304 CG LEU A 164 48.972 7.657 3.302 1.00 58.27 C +ATOM 1305 CD1 LEU A 164 50.069 7.527 2.263 1.00 51.42 C +ATOM 1306 CD2 LEU A 164 47.621 7.456 2.665 1.00 40.81 C +ATOM 1307 OXT LEU A 164 50.478 4.524 6.496 1.00 90.12 O +TER 1308 LEU A 164 +HETATM 1309 C1 BME A 165 33.945 -2.628 9.353 1.00 29.20 C +HETATM 1310 C2 BME A 165 33.404 -1.271 9.865 1.00 39.84 C +HETATM 1311 O1 BME A 165 34.912 -3.113 10.301 1.00 51.68 O +HETATM 1312 S2 BME A 165 34.730 -0.017 10.236 1.00 46.35 S +HETATM 1313 O HOH A 166 38.326 12.388 18.384 1.00 11.38 O +HETATM 1314 O HOH A 167 35.793 19.271 3.278 0.94 24.90 O +HETATM 1315 O HOH A 168 42.871 16.617 2.487 1.00 17.59 O +HETATM 1316 O HOH A 169 41.979 23.372 1.366 1.00 20.95 O +HETATM 1317 O HOH A 170 41.636 2.469 -0.063 0.98 17.58 O +HETATM 1318 O HOH A 171 40.862 24.257 28.325 1.00 17.81 O +HETATM 1319 O HOH A 172 33.305 -7.798 4.127 1.00 22.98 O +HETATM 1320 O HOH A 173 31.603 20.142 -8.060 1.00 34.10 O +HETATM 1321 O HOH A 175 18.156 10.557 13.005 0.98 64.41 O +HETATM 1322 O HOH A 176 40.518 12.968 20.092 1.00 15.22 O +HETATM 1323 O HOH A 178 45.095 11.037 -1.773 1.00 21.94 O +HETATM 1324 O HOH A 179 28.301 -6.939 4.654 1.00 28.58 O +HETATM 1325 O HOH A 180 33.516 12.738 22.756 1.00 19.67 O +HETATM 1326 O HOH A 181 34.355 11.064 29.520 0.88 25.58 O +HETATM 1327 O HOH A 182 49.057 9.751 28.458 0.64 31.44 O +HETATM 1328 O HOH A 184 31.085 5.909 23.493 0.95 38.06 O +HETATM 1329 O HOH A 185 40.944 5.485 20.586 1.00 29.03 O +HETATM 1330 O HOH A 186 44.840 3.562 20.748 0.89 29.38 O +HETATM 1331 O HOH A 187 39.424 22.861 -6.222 1.00 29.37 O +HETATM 1332 O HOH A 188 50.920 18.290 19.936 0.70 39.48 O +HETATM 1333 O HOH A 190 36.046 27.515 15.968 0.95 31.13 O +HETATM 1334 O HOH A 191 37.672 29.885 15.081 0.83 46.17 O +HETATM 1335 O HOH A 192 43.917 25.851 9.889 0.97 47.60 O +HETATM 1336 O HOH A 194 49.052 16.346 -2.954 0.97 22.41 O +HETATM 1337 O HOH A 195 35.275 6.199 -10.673 1.00 51.81 O +HETATM 1338 O HOH A 197 37.385 -1.422 11.366 0.94 15.65 O +HETATM 1339 O HOH A 201 46.539 20.229 30.503 0.94 34.78 O +HETATM 1340 O HOH A 203 25.305 12.852 -4.398 0.72 23.83 O +HETATM 1341 O HOH A 204 31.083 25.543 28.201 1.00 30.79 O +HETATM 1342 O HOH A 206 38.628 12.282 27.722 0.79 40.85 O +HETATM 1343 O HOH A 207 33.265 18.229 22.706 1.00 27.03 O +HETATM 1344 O HOH A 208 30.087 8.021 22.242 1.00 27.20 O +HETATM 1345 O HOH A 209 31.316 12.151 21.360 1.00 54.82 O +HETATM 1346 O HOH A 211 37.469 19.730 13.370 0.91 22.73 O +HETATM 1347 O HOH A 212 39.113 17.741 12.164 0.85 33.05 O +HETATM 1348 O HOH A 214 26.340 17.434 9.271 1.00 34.20 O +HETATM 1349 O HOH A 215 28.441 20.552 9.517 0.68 67.72 O +HETATM 1350 O HOH A 216 41.809 16.119 8.818 0.77 45.68 O +HETATM 1351 O HOH A 217 35.675 11.740 4.892 1.00 14.56 O +HETATM 1352 O HOH A 218 42.662 16.995 5.006 0.90 29.36 O +HETATM 1353 O HOH A 219 35.655 -5.418 0.786 1.00 39.05 O +HETATM 1354 O HOH A 220 47.006 9.971 0.177 0.96 34.28 O +HETATM 1355 O HOH A 221 23.068 17.546 -1.171 0.95 28.82 O +HETATM 1356 O HOH A 222 26.146 -1.901 -1.244 0.93 18.35 O +HETATM 1357 O HOH A 223 22.301 -3.700 -2.019 0.81 31.75 O +HETATM 1358 O HOH A 227 32.272 21.880 -5.681 0.99 23.07 O +HETATM 1359 O HOH A 229 36.373 10.193 -8.442 0.99 32.50 O +HETATM 1360 O HOH A 230 34.304 -1.160 -9.974 0.81 40.65 O +HETATM 1361 O HOH A 232 28.503 9.195 -11.779 1.00 30.75 O +HETATM 1362 O HOH A 233 27.902 11.948 -11.358 1.00 50.74 O +HETATM 1363 O HOH A 235 29.475 13.465 23.966 1.00 50.76 O +HETATM 1364 O HOH A 237 44.640 5.936 17.324 1.00 49.52 O +HETATM 1365 O HOH A 238 29.735 25.217 17.682 0.95 35.17 O +HETATM 1366 O HOH A 239 32.352 -1.248 14.635 0.89 30.50 O +HETATM 1367 O HOH A 240 33.908 -0.748 16.235 0.61 16.75 O +HETATM 1368 O HOH A 241 43.152 -4.601 13.053 1.00 26.85 O +HETATM 1369 O HOH A 242 36.404 17.507 13.174 0.94 36.73 O +HETATM 1370 O HOH A 243 34.089 16.999 12.767 0.83 42.96 O +HETATM 1371 O HOH A 244 22.220 -3.573 11.525 1.00 43.56 O +HETATM 1372 O HOH A 246 49.418 6.819 12.173 1.00 45.96 O +HETATM 1373 O HOH A 247 48.532 11.071 11.111 1.00 52.15 O +HETATM 1374 O HOH A 250 42.130 17.071 12.015 1.00 36.05 O +HETATM 1375 O HOH A 252 43.749 14.255 6.156 0.74 29.13 O +HETATM 1376 O HOH A 256 42.896 -4.333 1.669 1.00 32.82 O +HETATM 1377 O HOH A 260 46.960 7.082 -1.097 0.98 33.87 O +HETATM 1378 O HOH A 261 44.844 8.152 -2.781 0.91 42.87 O +HETATM 1379 O HOH A 265 40.151 19.151 -6.390 0.90 54.95 O +HETATM 1380 O HOH A 266 31.339 0.272 -11.359 1.00 36.20 O +HETATM 1381 O HOH A 268 25.800 -0.384 -13.941 1.00 41.14 O +HETATM 1382 O HOH A 269 40.989 16.075 6.624 0.96 33.62 O +HETATM 1383 O HOH A 270 35.370 -2.409 -7.699 0.92 34.75 O +HETATM 1384 O HOH A 273 36.188 12.736 28.733 1.00 38.83 O +HETATM 1385 O HOH A 274 43.919 4.966 25.430 1.00 35.46 O +HETATM 1386 O HOH A 277 25.358 9.232 17.723 0.88 32.21 O +HETATM 1387 O HOH A 280 49.983 12.969 13.146 0.71 57.15 O +HETATM 1388 O HOH A 282 47.344 4.816 11.877 0.95 29.78 O +HETATM 1389 O HOH A 287 48.079 13.339 2.277 0.84 47.49 O +HETATM 1390 O HOH A 290 30.885 15.926 20.816 0.75 39.64 O +HETATM 1391 O HOH A 295 46.127 26.303 14.302 0.93 44.21 O +HETATM 1392 O HOH A 297 39.538 -5.609 6.212 1.00 26.41 O +HETATM 1393 O HOH A 298 38.947 11.122 -6.855 1.00 42.99 O +HETATM 1394 O HOH A 303 36.709 12.049 -10.312 0.72 41.32 O +HETATM 1395 O HOH A 304 34.075 13.486 -11.280 0.97 35.04 O +HETATM 1396 O HOH A 312 38.474 -4.382 -5.884 0.90 49.30 O +HETATM 1397 O HOH A 314 18.936 5.432 1.538 0.86 46.98 O +HETATM 1398 O HOH A 315 25.380 16.209 11.745 1.00 44.47 O +HETATM 1399 O HOH A 316 25.878 13.375 13.168 0.84 62.59 O +HETATM 1400 O HOH A 317 33.645 -0.970 12.808 0.78 40.14 O +HETATM 1401 O HOH A 318 37.288 15.910 10.946 1.00 37.33 O +HETATM 1402 O HOH A 319 46.678 7.124 18.783 1.00 57.21 O +HETATM 1403 O HOH A 321 46.597 26.316 21.136 0.82 42.59 O +HETATM 1404 O HOH A 324 41.369 12.949 32.397 0.92 33.94 O +HETATM 1405 O HOH A 326 45.710 11.069 31.053 0.87 49.44 O +HETATM 1406 O HOH A 327 39.527 11.769 30.611 0.63 60.30 O +HETATM 1407 O HOH A 333 37.710 35.523 23.499 0.98 56.75 O +HETATM 1408 O HOH A 338 49.683 9.087 11.142 0.99 52.32 O +HETATM 1409 O HOH A 340 44.986 16.354 9.176 0.95 42.51 O +HETATM 1410 O HOH A 348 45.104 13.799 32.704 0.78 43.39 O +HETATM 1411 O HOH A 351 34.883 13.868 16.154 0.84 47.66 O +HETATM 1412 O HOH A 352 34.302 16.083 16.259 0.94 32.09 O +HETATM 1413 O HOH A 353 35.142 15.147 13.612 0.82 25.78 O +HETATM 1414 O HOH A 355 16.448 9.163 10.365 1.00 47.72 O +HETATM 1415 O HOH A 356 44.562 22.238 10.293 1.00 39.92 O +HETATM 1416 O HOH A 361 30.244 18.770 -0.115 1.00 19.02 O +HETATM 1417 O HOH A 363 37.176 7.781 -9.559 1.00 59.63 O +HETATM 1418 O HOH A 364 26.379 14.487 -11.976 0.70 50.83 O +HETATM 1419 O HOH A 401 39.026 -5.994 0.803 0.85 35.01 O +HETATM 1420 O HOH A 402 31.588 11.516 15.876 0.80 22.17 O +HETATM 1421 O HOH A 403 28.488 18.728 6.402 1.00 58.17 O +HETATM 1422 O HOH A 404 19.148 11.244 1.574 1.00 54.22 O +HETATM 1423 O HOH A 405 34.614 -4.200 -6.138 0.95 36.46 O +HETATM 1424 O HOH A 407 41.168 25.599 31.933 0.94 43.07 O +HETATM 1425 O HOH A 408 38.659 18.933 7.879 1.00 66.17 O +HETATM 1426 O HOH A 411 19.630 16.217 -0.843 1.00 54.24 O +HETATM 1427 O HOH A 412 33.284 17.127 18.528 0.97 48.48 O +HETATM 1428 O HOH A 414 32.118 20.834 22.230 1.00 36.63 O +HETATM 1429 O HOH A 415 47.276 15.928 32.454 0.93 67.95 O +HETATM 1430 O HOH A 417 27.366 18.323 -7.775 0.79 38.41 O +HETATM 1431 O HOH A 418 37.125 -5.907 -2.954 0.57 60.01 O +HETATM 1432 O HOH A 419 45.122 3.806 15.689 0.91 49.27 O +HETATM 1433 O HOH A 420 50.687 12.658 26.384 1.00 45.60 O +HETATM 1434 O HOH A 517 43.558 15.971 14.852 1.00 35.89 O +HETATM 1435 O HOH A 518 50.253 16.710 26.731 0.68 31.67 O +HETATM 1436 O HOH A 519 29.914 12.184 13.521 1.00 50.86 O +HETATM 1437 O HOH A 520 44.810 1.153 16.630 0.86 36.48 O +HETATM 1438 O HOH A 523 20.809 9.123 13.883 0.98 48.55 O +HETATM 1439 O HOH A 524 21.405 -6.015 4.389 1.00 51.42 O +HETATM 1440 O HOH A 525 23.903 -5.583 -0.509 0.76 12.64 O +HETATM 1441 O HOH A 526 19.117 7.566 -2.561 0.93 68.19 O +HETATM 1442 O HOH A 527 28.338 -0.698 -12.450 0.95 50.89 O +HETATM 1443 O HOH A 528 48.030 1.491 10.189 0.98 59.94 O +HETATM 1444 O HOH A 529 47.228 4.040 14.757 0.83 32.60 O +HETATM 1445 O HOH A 530 42.207 -6.064 5.921 0.95 41.63 O +HETATM 1446 O HOH A 531 41.109 -5.934 2.983 0.64 46.61 O +HETATM 1447 O HOH A 532 45.808 16.594 14.117 0.92 43.87 O +HETATM 1448 O HOH A 533 33.169 13.390 14.718 0.89 34.24 O +HETATM 1449 O HOH A 534 29.315 10.139 23.415 1.00 42.43 O +HETATM 1450 O HOH A 537 19.121 4.701 -1.707 0.73 53.83 O +HETATM 1451 O HOH A 538 18.561 -1.962 6.466 0.88 50.76 O +HETATM 1452 O HOH A 539 33.436 18.999 3.700 0.70 43.88 O +HETATM 1453 O HOH A 540 21.941 -1.300 -10.298 1.00 65.47 O +HETATM 1454 O HOH A 541 48.101 2.748 -3.686 0.82 55.78 O +HETATM 1455 O HOH A 542 46.274 4.915 -3.660 0.83 52.53 O +HETATM 1456 O HOH A 543 41.859 1.375 -2.548 0.73 62.11 O +HETATM 1457 O HOH A 544 42.757 19.840 9.559 0.60 38.37 O +HETATM 1458 O HOH A 545 46.686 13.491 8.041 0.70 48.13 O +HETATM 1459 O HOH A 546 35.275 21.417 10.527 0.80 40.35 O +HETATM 1460 O HOH A 547 32.054 19.177 19.666 0.78 52.67 O +HETATM 1461 O HOH A 548 39.126 14.523 33.500 0.86 44.83 O +HETATM 1462 O HOH A 549 35.246 27.489 1.310 0.75 47.39 O +HETATM 1463 O HOH A 601 41.955 20.412 -0.985 1.00 19.33 O +CONECT 762 1312 +CONECT 1309 1310 1311 +CONECT 1310 1309 1312 +CONECT 1311 1309 +CONECT 1312 762 1310 +MASTER 467 0 1 10 4 0 2 6 1462 1 5 13 +END diff --git a/tests/snapshots/test_load/test_local_pdb/1L58_verts.txt b/tests/snapshots/test_load/test_local_pdb/1L58_verts.txt new file mode 100644 index 00000000..9f1809e0 --- /dev/null +++ b/tests/snapshots/test_load/test_local_pdb/1L58_verts.txt @@ -0,0 +1,100 @@ +0.4432,-0.0318,0.089 +0.4386,-0.0183,0.0905 +0.4245,-0.0189,0.0957 +0.4177,-0.0284,0.0926 +0.4385,-0.0118,0.0768 +0.433,0.0021,0.0778 +0.4458,0.0144,0.0753 +0.4609,0.0056,0.079 +0.4204,-0.009,0.1037 +0.407,-0.0082,0.1093 +0.4032,0.0064,0.1096 +0.4115,0.0148,0.1065 +0.4065,-0.0147,0.1233 +0.4164,-0.0087,0.1333 +0.4159,0.0032,0.1363 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b/tests/snapshots/test_load/test_rcsb_6n2y_ribbon/6n2y_ribbon_verts.txt new file mode 100644 index 00000000..8e999c14 --- /dev/null +++ b/tests/snapshots/test_load/test_rcsb_6n2y_ribbon/6n2y_ribbon_verts.txt @@ -0,0 +1,100 @@ +1.6598,1.6247,2.6583 +1.6592,1.6249,2.6569 +1.6578,1.6249,2.6563 +1.6564,1.6247,2.6569 +1.6558,1.6244,2.6583 +1.6564,1.6242,2.6597 +1.6578,1.6242,2.6602 +1.6592,1.6244,2.6597 +1.6594,1.6318,2.6596 +1.6588,1.632,2.6582 +1.6574,1.632,2.6576 +1.6559,1.6319,2.6582 +1.6554,1.6316,2.6596 +1.656,1.6314,2.6609 +1.6574,1.6313,2.6615 +1.6588,1.6315,2.6609 +1.6589,1.639,2.6608 +1.6583,1.6392,2.6594 +1.6569,1.6392,2.6589 +1.6555,1.639,2.6594 +1.6549,1.6387,2.6608 +1.6555,1.6385,2.6622 +1.657,1.6385,2.6628 +1.6584,1.6387,2.6622 +1.6575,1.6408,2.6608 +1.6571,1.6403,2.6594 +1.6566,1.6389,2.6589 +1.6563,1.6376,2.6594 +1.6564,1.6369,2.6608 +1.6568,1.6374,2.6622 +1.6572,1.6388,2.6628 +1.6575,1.6402,2.6622 +1.6502,1.6429,2.662 +1.6499,1.6424,2.6606 +1.6494,1.641,2.66 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+1.6615,1.6465,2.6762 +1.6625,1.6476,2.6758 +1.6639,1.648,2.6762 +1.6649,1.6475,2.6772 +1.665,1.6463,2.6782 +1.664,1.6452,2.6786 +1.6626,1.6448,2.6782 +1.6638,1.6417,2.6728 +1.6638,1.6429,2.6718 +1.6647,1.644,2.6714 +1.6662,1.6444,2.6718 +1.6672,1.6438,2.6728 +1.6672,1.6427,2.6738 +1.6662,1.6416,2.6742 +1.6648,1.6412,2.6738 +1.6444,1.6432,2.6631 +1.6438,1.6434,2.6618 +1.6424,1.6434,2.6612 +1.641,1.6432,2.6618 diff --git a/tests/test_load.py b/tests/test_load.py new file mode 100644 index 00000000..f64bce60 --- /dev/null +++ b/tests/test_load.py @@ -0,0 +1,63 @@ +import bpy +import os +import pytest +import MolecularNodes as mn + +# ensure we can successfully install all of the required pacakges +# def test_install_packages(): + # mn.pkg.install_all_packages() + # assert mn.pkg.is_current('biotite') == True + +def apply_mods(obj): + """ + Applies the modifiers on the modifier stack + + This will realise the computations inside of any Geometry Nodes modifiers, ensuring + that the result of the node trees can be compared by looking at the resulting + vertices of the object. + """ + bpy.context.view_layer.objects.active = obj + for modifier in obj.modifiers: + bpy.ops.object.modifier_apply(modifier = modifier.name) + +def get_verts(obj, float_decimals = 4, n_verts = 100, apply_modifiers = True): + """ + Get the first n_verts number of verts from an object. + """ + if apply_modifiers: + apply_mods(obj) + verts = "" + for i, v in enumerate(obj.data.vertices): + if i < n_verts: + vert = [v.co.x, v.co.y, v.co.z] + vert = list(map(lambda x: round(x, float_decimals), vert)) + verts += "{},{},{}\n".format(vert[0], vert[1], vert[2]) + return verts + +def test_open_rcsb(snapshot): + mn.load.open_structure_rcsb('4ozs') + assert True == True + +def test_rcsb_4ozs(snapshot): + obj = mn.load.molecule_rcsb('4ozs') + verts = get_verts(obj, apply_modifiers = False) + snapshot.assert_match(verts, '4ozs_verts.txt') + +def test_rcsb_6n2y_cartoon(snapshot): + obj = mn.load.molecule_rcsb('6n2y', starting_style=2) + verts = get_verts(obj) + snapshot.assert_match(verts, '6n2y_cartoon_verts.txt') + +def test_rcsb_6n2y_ribbon(snapshot): + obj = mn.load.molecule_rcsb('6n2y', starting_style=3) + verts = get_verts(obj) + snapshot.assert_match(verts, '6n2y_ribbon_verts.txt') + +def test_local_pdb(snapshot): + files = [f"tests/data/1l58.{ext}" for ext in ['cif', 'pdb']] + obj1, obj2 = map(mn.load.molecule_local, files) + obj3 = mn.load.molecule_rcsb('1l58') + verts_1, verts_2, verts_3 = map(lambda x: get_verts(x, apply_modifiers = False), [obj1, obj2, obj3]) + assert verts_1 == verts_2 + assert verts_1 == verts_3 + snapshot.assert_match(verts_1, '1L58_verts.txt') \ No newline at end of file