diff --git a/MANIFEST.in b/MANIFEST.in new file mode 100644 index 0000000..f46f3ee --- /dev/null +++ b/MANIFEST.in @@ -0,0 +1,7 @@ +include AUTHORS.rst +include CONTRIBUTING.rst +include HISTORY.rst +include LICENSE +include README.rst + +recursive-include slddb/element_table/nabs_geant4_data *.npz diff --git a/README.rst b/README.rst index 22e17ea..0091b17 100644 --- a/README.rst +++ b/README.rst @@ -1,7 +1,7 @@ ======================================== ORSO Scattering Length Density Data Base ======================================== -.. image:: https://raw.githubusercontent.com/reflectivity/slddb/master/flaskr/static/orso_db.png +.. image:: https://raw.githubusercontent.com/reflectivity/slddb/master/slddb_server/static/orso_db.png :width: 15em :align: left diff --git a/README_TESTING.rst b/README_TESTING.rst index c33d746..7d3fb6f 100644 --- a/README_TESTING.rst +++ b/README_TESTING.rst @@ -3,13 +3,13 @@ This is the development version for the SLD Database. To test on you local machi 1. Install python3 packages for periodictable, flask, bokeh 2. Set environment variables: - PYTHONPATH to directory of repository - - FLASK_APP = flaskr + - FLASK_APP = slddb_server 3. Create database with "python3 create_database.py" 3b Expand database by materials from Christy "python3 testdata_christy.py" 4. Run "flask run" and visit http://127.0.0.1:5000/ x. To setup initial authentication for ORSO users run: - $ python -m flaskr.authentication + $ python -m slddb_server.authentication To setup new users a valid SMTP server is required to send the activation emails. (Defaults to mailtrap fake server for testing.) To activate a real SMTP server set the following environment variables before starting the flask server: diff --git a/create_database.py b/create_database.py index 440f5c2..3083bdc 100644 --- a/create_database.py +++ b/create_database.py @@ -1,9 +1,15 @@ -from orsopy import slddb -from orsopy.slddb import __version__, dbconfig +from pathlib import Path +from slddb import dbconfig +import slddb + # for flask use database file in startup folder -DB_FILE='slddb.db';dbconfig.DB_FILE=DB_FILE;slddb.DB_FILE=DB_FILE -from orsopy.slddb import SLDDB -from orsopy.slddb.dbconfig import DB_FILE +DB_FILE = Path("instance", "slddb.db") +DB_FILE.parent.mkdir(exist_ok=True) +dbconfig.DB_FILE=DB_FILE +slddb.DB_FILE=DB_FILE + +from slddb import SLDDB +from slddb.dbconfig import DB_FILE import sqlite3 if __name__=='__main__': diff --git a/enter_data_christy.py b/enter_data_christy.py index ec588c2..d8955de 100644 --- a/enter_data_christy.py +++ b/enter_data_christy.py @@ -1,13 +1,17 @@ """ Material Data from Christy Kinane's table for testing database. """ +from pathlib import Path -from orsopy import slddb -from orsopy.slddb import __version__, dbconfig -# for flask use database file in startup folder -DB_FILE='slddb.db';dbconfig.DB_FILE=DB_FILE;slddb.DB_FILE=DB_FILE -from orsopy.slddb import SLDDB -from orsopy.slddb.dbconfig import DB_FILE +import slddb +from slddb import dbconfig +# for flask use database file in instance folder +DB_FILE = Path('instance') / 'slddb.db' +dbconfig.DB_FILE = DB_FILE +slddb.DB_FILE = DB_FILE + +from slddb import SLDDB +from slddb.dbconfig import DB_FILE data=[ ['Si', 2.33, 0.0], ['Ag', 10.49, 0.0], diff --git a/flaskr/api.py b/flaskr/api.py deleted file mode 100644 index 679e1ef..0000000 --- a/flaskr/api.py +++ /dev/null @@ -1,81 +0,0 @@ -import json - -from .blender import collect_protein, collect_dna, collect_rna -from orsopy.slddb import SLDDB, DB_FILE -from orsopy.slddb.dbconfig import DB_MATERIALS_FIELDS, DB_MATERIALS_HIDDEN_DATA, db_lookup -from orsopy.slddb.constants import Cu_kalpha, Mo_kalpha, r_e -from orsopy.slddb.material import Material, Formula - - -def calc_api(args): - if 'protein' in args: - try: - material=collect_protein(args['protein']) - except Exception as e: - return repr(e) - else: - name=args.get('name', default='protein') - elif 'dna' in args: - try: - material=collect_dna(args['dna']) - except Exception as e: - return repr(e) - else: - name=args.get('name', default='DNA') - elif 'rna' in args: - try: - material=collect_rna(args['rna']) - except Exception as e: - return repr(e) - else: - name=args.get('name', default='RNA') - elif 'formula' in args and 'density' in args: - f=Formula(args['formula'], sort=False) - try: - material=Material(f, dens=float(args['density'])) - except Exception as e: - return repr(e) - else: - name=args.get('name', default='User Query') - else: - return 'Could not calculate, missing formula and density or protein/dna/rna sequence' - material.name=name - if args.get('material_description', default='')!='': - material.extra_data['description']=args['material_description'] - out = material.export(xray_units=args.get('xray_unit', 'edens')) - return json.dumps(out, indent=' ') - -def select_api(args): - db=SLDDB(DB_FILE) - res=db.search_material(filter_invalid=False, ID=int(args['ID'])) - try: - material=db.select_material(res[0]) - except IndexError: - return '## ID not found in database' - except Exception as e: - return repr(e)+'
'+"Raised when tried to parse material = %s"%res[0] - - out=material.export(xray_units=args.get('xray_unit', 'edens')) - return json.dumps(out, indent=' ') - -def search_api(args): - query={} - for key, value in args.items(): - if value.strip() == '': - continue - if key in DB_MATERIALS_FIELDS: - try: - query[key]=db_lookup[key][1].convert(value) - except Exception as e: - return repr(e)+'
'+"Raised when tried to parse %s = %s"%(key, value) - db=SLDDB(DB_FILE) - res=db.search_material(serializable=True, limit=10000, **query) - - # remove hidden database fields besides ORSO validation - for ri in res: - for field in DB_MATERIALS_HIDDEN_DATA: - if field.startswith('validated'): - continue - del ri[field] - - return json.dumps(res, indent=' ') diff --git a/flaskr/blender.py b/flaskr/blender.py deleted file mode 100644 index 2c4b509..0000000 --- a/flaskr/blender.py +++ /dev/null @@ -1,176 +0,0 @@ -import os -import tempfile -from flask import redirect, url_for -from werkzeug.utils import secure_filename - -from orsopy.slddb import DB_FILE, SLDDB -from orsopy.slddb.material import Material -from orsopy.slddb.element_table import get_element -from orsopy.slddb.importers import CifImporter, PolymerSequence -from orsopy.slddb.comparators import ExactString - -CALC_DEFAULT_FIELDS = dict(densinput='volume',mu=0.0,magninput='muB') - -AMINO_ABRV={ - "A": "Alanine", - "R": "Arginine", - "N": "Asparagine", - "D": "Aspartate", - "B": "Aspartate", - "C": "Cysteine", - "E": "Glutamate", - "Q": "Glutamine", - "Z": "Glutamate", - "G": "Glycine", - "H": "Histidine", - "I": "Isoleucine", - "L": "Leucine", - "K": "Lysine", - "M": "Methionine", - "F": "Phenylalanine", - "P": "Proline", - "S": "Serine", - "T": "Threonine", - "W": "Tryptophan", - "Y": "Tyrosine", - "V": "Valine", - } - -RNA_ABRV={ - "A": "RNA-Adenine", - "G": "RNA-Guanine", - "C": "RNA-Cytosine", - "U": "RNA-Uracil", - } -DNA_ABRV={ - "A": "DNA-Adenine", - "G": "DNA-Guanine", - "C": "DNA-Cytosine", - "T": "DNA-Thymine", - } - -class SequenceParseError(ValueError): - pass - -def collect_combination(ids, name_dict): - db = SLDDB(DB_FILE) - elements=[] - loaded_ids={} - for id in ids: - if not id in loaded_ids: - try: - entry=db.search_material(name=ExactString(name_dict[id]))[0] - except KeyError: - possible_ids=name_dict.keys() - raise SequenceParseError(f"Not a valid identifier {id}, options are {''.join(possible_ids)}") - except IndexError: - raise SequenceParseError(f"Molecule {name_dict[id]} not found in database") - m=db.select_material(entry) - loaded_ids[id]=m - elements.append(loaded_ids[id]) - result=elements[0] - for element in elements[1:]: - # combine molecule matierials - result+=element - return result - -def clean_str(string): - return string.replace('\n', '').replace('\r', '').replace('\t', '').replace(' ', '').strip() - -def calculate_blend(mtype, name, idstr): - result=collect_blend(mtype, idstr) - return redirect(url_for('calculate_sld', _anchor='results_header', - formula=str(result.formula), density=result.fu_volume, - name=name or mtype, description=result.extra_data.get('description', None), - **CALC_DEFAULT_FIELDS)) - -def collect_blend(mtype, idstr): - if mtype=='protein': - return collect_protein(idstr) - elif mtype=='dna': - return collect_dna(idstr) - elif mtype=='rna': - return collect_rna(idstr) - elif mtype=='db': - return collect_blendIDs(idstr) - -hx2o=Material([(get_element(element), amount) for element, amount in [('Hx', 2.0), ('O', 1.0)]], dens=1.0) -def collect_protein(acids): - acids=clean_str(acids).upper() - result=collect_combination(acids, AMINO_ABRV)+hx2o - result.extra_data['description']=f'protein - {len(acids)} residues' - return result - -def collect_dna(bases): - bases=clean_str(bases).upper() - result=collect_combination(bases, DNA_ABRV)+hx2o - result.extra_data['description']=f'DNA - {len(bases)} residues' - return result - -def collect_rna(bases): - bases=clean_str(bases).upper() - result=collect_combination(bases, RNA_ABRV)+hx2o - result.extra_data['description']=f'RNA - {len(bases)} residues' - return result - -def collect_blendIDs(formula): - db = SLDDB(DB_FILE) - elements=[] - loaded_ids={} - items=[] - while '(' in clean_str(formula): - pre, formula=formula.split(')',1) - number=float(pre.split('*',1)[0].strip('(').strip()) - ID=int(pre.split('*',1)[1].strip()) - items.append((number, ID)) - for number, ID in items: - if not ID in loaded_ids: - entry=db.search_material(ID=ID)[0] - m=db.select_material(entry) - loaded_ids[ID]=m - elements.append(number*loaded_ids[ID]) - result=elements[0] - for element in elements[1:]: - # combine molecule matierials - result+=element - return result - -def formula_from_pdb(file_obj, sequence=1): - filename=secure_filename(file_obj.filename) - full_path=os.path.join(tempfile.gettempdir(), filename) - file_obj.save(full_path) - if filename.endswith('.gz'): - import gzip - txt=gzip.open(full_path, 'rb').read() - os.remove(full_path) - full_path=os.path.join(tempfile.gettempdir(), filename[:-3]) - open(full_path, 'wb').write(txt) - if full_path.endswith('.cif'): - try: - data=CifImporter(full_path, validate=False, sequence=sequence) - except IndexError: - return None, None - os.remove(full_path) - if type(data.formula) is PolymerSequence: - return data.name, data.formula - else: - return None, None - else: - txt=open(full_path, 'r').read() - blocks=[] - block_start=txt.find('>') - while block_start!=-1: - block_end=txt.find('>', block_start+1) - blocks.append((block_start, block_end)) - block_start=block_end - if sequence>len(blocks): - return None,None - block=txt[blocks[sequence-1][0]:blocks[sequence-1][1]].splitlines() - head='';data='' - for line in block: - if line.startswith('>'): - head+=line[1:] - else: - data+=line+'\n' - head_items=head.split('|') - return head_items[0], data.strip() diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 0000000..9aa4f58 --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,57 @@ +[build-system] +requires = ["setuptools>=61.0"] +build-backend = "setuptools.build_meta" + +[project] +name = "slddb" +version = "0.1.0" +authors = [ + {name = "Artur Glavic", email = "artur.glavic@psi.ch"}, +] +description = "Scattering Length Density Database" +readme = "README.rst" +requires-python = ">=3.8" +license = "MIT" +license-files = ["LICENSE"] +classifiers = [ + "Programming Language :: Python :: 3", + "Operating System :: OS Independent", + "Topic :: Scientific/Engineering :: Physics", +] +dependencies = [ + "periodictable", + "numpy", + "scipy", +] + +[project.optional-dependencies] +test = [ + "pytest", + "pytest-cov", +] +server = [ + "flask", + "flask-login", + "flask-sqlalchemy", + "flask-mail", + "cryptography", + "matplotlib", + "refnx", + "pycifrw" +] +dev = [ + "black", + "isort", + "flake8", +] + +[project.urls] +"Homepage" = "https://github.com/reflectivity/slddb" +"Bug Tracker" = "https://github.com/reflectivity/slddb/issues" + +[tool.setuptools] +packages = ["slddb", "slddb-server"] + +[tool.setuptools_scm] +# This enables automatic version numbering from Git tags +write_to = "slddb/_version.py" diff --git a/slddb/__init__.py b/slddb/__init__.py new file mode 100644 index 0000000..abacc1c --- /dev/null +++ b/slddb/__init__.py @@ -0,0 +1,19 @@ +""" +Package for a database of Scattering Length Density data (SLD) for neutron +and x-ray scattering. +The query to the DB includes recalculation of SLD for needed radiation. + +Part of ORSO initiative, see: https://www.reflectometry.org/ + +Contributers: + Artur Glavic +""" + +try: + from .database import SLDDB + from .dbconfig import DB_FILE + from .webapi import SLD_API +except ModuleNotFoundError: + pass +else: + api = SLD_API() diff --git a/slddb/api.py b/slddb/api.py new file mode 100644 index 0000000..264dddf --- /dev/null +++ b/slddb/api.py @@ -0,0 +1,114 @@ +import json + +from slddb.blender import collect_protein, collect_dna, collect_rna +from slddb import SLDDB, DB_FILE +from slddb.dbconfig import DB_MATERIALS_FIELDS, DB_MATERIALS_HIDDEN_DATA, db_lookup +from slddb.material import Material, Formula + + +def calc_api(args): + """Calculate SLD from formula/density or biological sequence. + + args: dict-like with optional keys: formula, density, protein, dna, rna, + name, material_description, xray_unit. + Returns a JSON string. + """ + if 'protein' in args: + try: + material = collect_protein(args['protein']) + except Exception as e: + return repr(e) + else: + name = args.get('name', 'protein') + elif 'dna' in args: + try: + material = collect_dna(args['dna']) + except Exception as e: + return repr(e) + else: + name = args.get('name', 'DNA') + elif 'rna' in args: + try: + material = collect_rna(args['rna']) + except Exception as e: + return repr(e) + else: + name = args.get('name', 'RNA') + elif 'formula' in args and 'density' in args: + f = Formula(args['formula'], sort=False) + try: + material = Material(f, dens=float(args['density'])) + except Exception as e: + return repr(e) + else: + name = args.get('name', 'User Query') + else: + return 'Could not calculate, missing formula and density or protein/dna/rna sequence' + material.name = name + if args.get('material_description', '') != '': + material.extra_data['description'] = args['material_description'] + out = material.export(xray_units=args.get('xray_unit', 'edens')) + return out + + +def select_api(args): + """Return JSON for a material selected by ID. + + args: dict-like with keys: ID, and optionally xray_unit. + Returns a JSON string. + """ + db = SLDDB(DB_FILE) + res = db.search_material(filter_invalid=False, ID=int(args['ID'])) + try: + material = db.select_material(res[0]) + except IndexError: + return '## ID not found in database' + except Exception as e: + return repr(e) + '
' + "Raised when tried to parse material = %s" % res[0] + out = material.export(xray_units=args.get('xray_unit', 'edens')) + return out + +def search_api(args): + """Search the database with the given field values. + + args: dict-like mapping DB field names to query values. + Returns a JSON string. + """ + query = {} + for key, value in args.items(): + if str(value).strip() == '': + continue + if key in DB_MATERIALS_FIELDS: + try: + query[key] = db_lookup[key][1].convert(str(value)) + except Exception as e: + return repr(e) + '
' + "Raised when tried to parse %s = %s" % (key, value) + db = SLDDB(DB_FILE) + res = db.search_material(serializable=True, limit=10000, **query) + + # remove hidden database fields besides ORSO validation + for ri in res: + for field in DB_MATERIALS_HIDDEN_DATA: + if field.startswith('validated'): + continue + del ri[field] + + return res + + +def query_api(args): + """Dispatch an API request based on which keys are present in args. + + args: dict-like (e.g. request.args or a plain dict). + Returns a JSON string. + """ + if 'ID' in args: + return select_api(args) + elif 'sldcalc' in args: + return calc_api(args) + elif 'get_fields' in args: + return [ + field for field in DB_MATERIALS_FIELDS if field not in DB_MATERIALS_HIDDEN_DATA + ] + else: + return search_api(args) diff --git a/slddb/blender.py b/slddb/blender.py new file mode 100644 index 0000000..ef1a4c7 --- /dev/null +++ b/slddb/blender.py @@ -0,0 +1,136 @@ +""" +Pure calculation functions for combining biological sequences and material blends. +No web-framework dependencies. +""" + +from .dbconfig import DB_FILE +from .database import SLDDB +from .material import Material +from .element_table import get_element +from .comparators import ExactString + +AMINO_ABRV = { + "A": "Alanine", + "R": "Arginine", + "N": "Asparagine", + "D": "Aspartate", + "B": "Aspartate", + "C": "Cysteine", + "E": "Glutamate", + "Q": "Glutamine", + "Z": "Glutamate", + "G": "Glycine", + "H": "Histidine", + "I": "Isoleucine", + "L": "Leucine", + "K": "Lysine", + "M": "Methionine", + "F": "Phenylalanine", + "P": "Proline", + "S": "Serine", + "T": "Threonine", + "W": "Tryptophan", + "Y": "Tyrosine", + "V": "Valine", +} + +RNA_ABRV = { + "A": "RNA-Adenine", + "G": "RNA-Guanine", + "C": "RNA-Cytosine", + "U": "RNA-Uracil", +} + +DNA_ABRV = { + "A": "DNA-Adenine", + "G": "DNA-Guanine", + "C": "DNA-Cytosine", + "T": "DNA-Thymine", +} + + +class SequenceParseError(ValueError): + pass + + +def clean_str(string): + return string.replace('\n', '').replace('\r', '').replace('\t', '').replace(' ', '').strip() + + +hx2o = Material([(get_element(element), amount) for element, amount in [('Hx', 2.0), ('O', 1.0)]], dens=1.0) + + +def collect_combination(ids, name_dict): + db = SLDDB(DB_FILE) + elements: list[Material] = [] + loaded_ids: dict[str, Material] = {} + for id in ids: + if not id in loaded_ids: + try: + entry = db.search_material(name=ExactString(name_dict[id]))[0] + except KeyError: + possible_ids = name_dict.keys() + raise SequenceParseError(f"Not a valid identifier {id}, options are {''.join(possible_ids)}") + except IndexError: + raise SequenceParseError(f"Molecule {name_dict[id]} not found in database") + m = db.select_material(entry) + loaded_ids[id] = m + elements.append(loaded_ids[id]) + result = elements[0] + for element in elements[1:]: + result += element + return result + + +def collect_protein(acids): + acids = clean_str(acids).upper() + result = collect_combination(acids, AMINO_ABRV) + hx2o + result.extra_data['description'] = f'protein - {len(acids)} residues' + return result + + +def collect_dna(bases): + bases = clean_str(bases).upper() + result = collect_combination(bases, DNA_ABRV) + hx2o + result.extra_data['description'] = f'DNA - {len(bases)} residues' + return result + + +def collect_rna(bases): + bases = clean_str(bases).upper() + result = collect_combination(bases, RNA_ABRV) + hx2o + result.extra_data['description'] = f'RNA - {len(bases)} residues' + return result + + +def collect_blendIDs(formula): + db = SLDDB(DB_FILE) + elements: list[Material] = [] + loaded_ids = {} + items = [] + while '(' in clean_str(formula): + pre, formula = formula.split(')', 1) + number = float(pre.split('*', 1)[0].strip('(').strip()) + ID = int(pre.split('*', 1)[1].strip()) + items.append((number, ID)) + for number, ID in items: + if not ID in loaded_ids: + entry = db.search_material(ID=ID)[0] + m = db.select_material(entry) + loaded_ids[ID] = m + elements.append(number * loaded_ids[ID]) + result = elements[0] + for element in elements[1:]: + result += element + return result + + +def collect_blend(mtype, idstr): + if mtype == 'protein': + return collect_protein(idstr) + elif mtype == 'dna': + return collect_dna(idstr) + elif mtype == 'rna': + return collect_rna(idstr) + elif mtype == 'db': + return collect_blendIDs(idstr) diff --git a/slddb/chemical_formula.py b/slddb/chemical_formula.py new file mode 100644 index 0000000..6e33fcf --- /dev/null +++ b/slddb/chemical_formula.py @@ -0,0 +1,181 @@ +""" +A simple class to resolve and store chemical formula strings. +""" + +import re + +from collections import OrderedDict + + +class Formula(list): + """ + Evaluate strings for element chemical formula. + """ + + elements = ( + r"A[cglmrstu]|B[aehikr]?|C[adeflmorsu]?|D[bsy]{0,1}|E[rsu]|F[emr]?|" + r"G[ade]|H[efgosx]?|I[nr]?|Kr?|L[airu]|M[dgnot]|N[abdeiop]?|" + r"Os?|P[abdmortu]?|R[abefghnu]|S[bcegimnr]?|T[abcehilm]|" + r"Uu[bhopqst]|U|V|W|Xe|Yb?|Z[nr]" + ) + isotopes = ( + r"(A[cglmrstu]|B[aehikr]?|C[adeflmorsu]?|D[bsy]{0,1}|E[rsu]|F[emr]?|" + r"G[ade]|H[efgos]?|I[nr]?|Kr?|L[airu]|M[dgnot]|N[abdeiop]?|" + r"Os?|P[abdmortu]?|R[abefghnu]|S[bcegimnr]?|T[abcehilm]|" + r"Uu[bhopqst]|U|V|W|Xe|Yb?|Z[nr])" + r"\[[1-9][0-9]{0,2}\]" + ) + + def __init__(self, string, sort=True, strict=False): + self._strict = strict + if isinstance(string, list): + list.__init__(self, string) + if isinstance(string, Formula): + self._do_sort = string._do_sort + self.HR_formula = string.HR_formula + else: + self._do_sort = sort + self.HR_formula = str(self) + else: + self._do_sort = sort + self.HR_formula = string + list.__init__(self, []) + self.parse_string(string) + self.merge_same() + + def parse_string(self, string): + # remove gaps and ignored characters + string = string.replace(" ", "").replace("\t", "").replace("\n", "") + string = string.replace("{", "").replace("}", "").replace("_", "").replace("$", "") + + groups = self.split_groups(string) + for group, factor in groups: + try: + items = self.parse_group(group, case_sensitive=True) + except ValueError: + if self._strict: + raise ValueError("Could not parse formula in case sensitive mode") + items = self.parse_group(group, case_sensitive=False) + items = [(i[0], i[1] * factor) for i in items] + # noinspection PyMethodFirstArgAssignment + self += items + + @staticmethod + def split_groups(string): + if "(" not in string: + return [(string, 1.0)] + out = [] + start = string.index("(") + end = start + if start > 0: + out.append((string[:start], 1.0)) + while end < len(string): + end = start + string[start:].find(")") + _next = end + 1 + if end < start: + raise ValueError("Brackets need to be closed") + while not (_next == len(string) or string[_next].isalpha() or string[_next] == "("): + _next += 1 + block = string[start + 1 : end] + if "(" in block: + raise ValueError("Only one level of brackets is allowed") + number = string[end + 1 : _next] + if number == "": + out.append((block, 1.0)) + else: + out.append((block, float(number))) + if _next == len(string): + break + if "(" not in string[_next:]: + out.append((string[_next:], 1.0)) + break + else: + start = _next + string[_next:].index("(") + end = start + if start > _next: + out.append((string[_next:start], 1.0)) + return out + + def parse_group(self, group, case_sensitive=True): + if case_sensitive: + flags = 0 + else: + flags = re.IGNORECASE + out = [] + mele = re.search(self.elements, group, flags=flags) + miso = re.search(self.isotopes, group, flags=flags) + if miso is not None and miso.start() == mele.start(): + prev = miso + else: + prev = mele + if prev is None or prev.start() != 0: + raise ValueError("Did not find any valid element in string") + pos = prev.end() + while pos < len(group): + mele = re.search(self.elements, group[pos:], flags=flags) + miso = re.search(self.isotopes, group[pos:], flags=flags) + if miso is not None and miso.start() == mele.start(): + _next = miso + else: + _next = mele + if _next is None: + break + if _next.start() == 0: + out.append((prev.string[prev.start() : prev.end()].capitalize(), 1.0)) + else: + out.append( + (prev.string[prev.start() : prev.end()].capitalize(), float(group[pos : pos + _next.start()])) + ) + prev = _next + pos += _next.end() + if pos == len(group): + out.append((prev.string[prev.start() :].capitalize(), 1.0)) + else: + out.append((prev.string[prev.start() : prev.end()].capitalize(), float(group[pos:]))) + return out + + def merge_same(self): + elements = OrderedDict({}) + for ele, amount in self: + if ele in elements: + elements[ele] += amount + else: + elements[ele] = amount + self[:] = [items for items in elements.items() if items[1] != 0] + if self._do_sort: + self.sort() + + def __str__(self): + output = "" + for element, number in self: + if number == 1.0: + output += element + elif number.is_integer(): + output += element + str(int(number)) + else: + output += element + str(number) + return output + + def __contains__(self, item): + # check if an element is in the formula + return item in [el[0] for el in self] + + def index(self, item, **kwargs): + return [el[0] for el in self].index(item, **kwargs) + + def __add__(self, other): + out = Formula(self[:] + other[:], sort=self._do_sort) + out.merge_same() + return out + + def __sub__(self, other): + sother = -1 * other + out = Formula(self[:] + sother[:], sort=self._do_sort) + out.merge_same() + return out + + def __mul__(self, other): + return Formula([(el[0], other * el[1]) for el in self], sort=self._do_sort) + + def __rmul__(self, other): + return self * other diff --git a/slddb/comparators.py b/slddb/comparators.py new file mode 100644 index 0000000..b91ee2b --- /dev/null +++ b/slddb/comparators.py @@ -0,0 +1,111 @@ +""" +Classes to represent comparisons in SQLite queries. +""" + +from abc import ABC, abstractmethod + +from .material import Formula + + +class Comparator(ABC): + def __init__(self, value, key=None): + self.key = key + self.value = value + + @abstractmethod + def query_string(self): + """ + Return the SQL query string used when searching. + Should contain one question mark for each argument that is used. + """ + + @abstractmethod + def query_args(self): + """ + Return the arguments used for the query. The number of arguments should + be equal to the number of question marks returned by query_string. + """ + + +class GenericComparator(Comparator): + """ + Comparator used for the generic case. Makes a simple comparison + based on the type of the argument. + """ + + def query_string(self): + if type(self.value) in (list, tuple): + if len(self.value) == 0: + return "" + qstr = "(" + qstr += " AND ".join([f"{self.key} LIKE ?" for _ in self.value]) + qstr += ")" + return qstr + elif type(self.value) is str: + return f"{self.key} LIKE ?" + else: + return f"{self.key} == ?" + + def query_args(self): + if type(self.value) in (list, tuple): + return [f"%%'{vi}'%%" for vi in self.value] + elif type(self.value) is str: + return [f"%%{self.value}%%"] + else: + return [self.value] + + +class ExactString(Comparator): + """ + Perform an exact string comparison. + """ + + def query_string(self): + return f"{self.key} == ?" + + def query_args(self): + return [self.value] + + +class FormulaComparator(Comparator): + """ + Compare to formula string. + """ + + def query_string(self): + if type(self.value) is str and self.value.startswith("~"): + return f"{self.key} LIKE ?" + else: + return f"{self.key} == ?" + + def query_args(self): + if type(self.value) is str and self.value.startswith("~"): + formula = Formula(self.value[1:]) + return [f"%%{formula}%%"] + else: + formula = Formula(self.value) + return [str(formula)] + + +class FuzzyFloat(Comparator): + """ + Compare a float value against a range or +/-10% of given value. + """ + + def query_string(self): + try: + float(self.value) + except ValueError: + return f"({self.key} >= ? and {self.key} <= ?)" + else: + return f"{self.key} == ?" + + def query_args(self): + svalue = str(self.value) + if svalue.startswith("~"): + value = float(svalue[1:]) + return [value * 0.9, value * 1.1] + elif len(svalue.split("-")) == 2: + return list(map(float, svalue.split("-"))) + else: + return [float(self.value)] diff --git a/slddb/constants.py b/slddb/constants.py new file mode 100644 index 0000000..d9fd889 --- /dev/null +++ b/slddb/constants.py @@ -0,0 +1,47 @@ +""" +Physical constants and conversion factors used in the package. + +The values given here have been taken from the +CODATA Internationally recommended 2018 values of the Fundamental Physical Constants +provided at https://physics.nist.gov/cuu/Constants/index.html +""" + +u2g = 1.660_539_066_60e-24 # 1/N_Avogadro (g/mol => g/atom) +h_eVs = 4.135_667_696e-15 # eV·s Planck's constant +h_Js = 6.626_070_15e-34 # J·s Planck's constant +m_n = 1.674_927_498_04e-27 # kg neutron mass +c_ms = 299_792_458.0 # m/s speed of light +# some conversion constants used +kilo = 1e3 +m2angstrom = 1e10 +fm2angstrom = 1e-5 +eV2J = h_Js / h_eVs + +r_e = 2.817_940_3262 # fm - classical electron radius +r_e_angstrom = fm2angstrom * r_e # Å - classical electron radius +sigma_to_b_1A = 5.0e-4 # fm/barn absorption at 1.0Å (sigma=4*pi*b/k) +wavelength_for_b = ( + h_Js / m_n / 2200.0 * m2angstrom +) # 1.798 Å (wavelength at 2200 m/s, the default for reported b-values) +sigma_to_b = sigma_to_b_1A / wavelength_for_b # fm/barn absorption at 1.798Å (sigma=4*pi*b/k) +E_to_lambda = h_eVs / kilo * c_ms * m2angstrom # keV·Å conversion x-ray energy to wavelength (h*c) + +muB = 9.274_010_0783e3 # kA/m ų - Bohr Magneton scaled to get kA/m from ij FU volume + +# +# Non-fundamental constant derived values with yet undocumented origin +# Transition energies from Deslattes, R.D.; +# Deslattes, R.D., et al. Rev. Mod. Phys. 75, 35-99. (2003) +# https://doi.org/10.1103/RevModPhys.75.35 +Cu_kalpha1 = 8.04782 # keV +Cu_kalpha2 = 8.02784 # keV +Cu_kalpha = (2 * Cu_kalpha1 + Cu_kalpha2) / 3.0 # keV +Mo_kalpha1 = 17.4793 # keV +Mo_kalpha2 = 17.3743 # keV +Mo_kalpha = (2 * Mo_kalpha1 + Mo_kalpha2) / 3.0 # keV + +rho_of_M = 2.853e-9 # Å^-2 from kA/m + +# Standard water densities for contrast matching calculations (25 C°) +dens_H2O = 0.99707 # Density of heavy water, TSING-LIEN CHANG & LÜ-HO TUNG, Nature 163, page737 (1949) +dens_D2O = 1.10440 # https://doi.org/10.1038/163737a0 diff --git a/slddb/converters.py b/slddb/converters.py new file mode 100644 index 0000000..a662eda --- /dev/null +++ b/slddb/converters.py @@ -0,0 +1,411 @@ +""" +Classes for conversion of specific data into sqlite types and back. +""" +import re + +from abc import ABC, abstractmethod +from datetime import datetime + +from numpy import array, frombuffer + +from .comparators import FormulaComparator, FuzzyFloat, GenericComparator +from .material import Formula + +SQLITE_TYPES = [int, float, str, bytes] +SQLITE_STR = {int: "INT", float: "REAL", str: "TEXT", bytes: "BLOB"} + + +class Converter(ABC): + """ + Base class for all other converters, can't be used stand alone. + """ + + sql_type = "TEXT" # if subclass does not define the SQLite type assume TEXT for compatibility + html_list = False # only used for types that require to query a list in html requests + comparator = GenericComparator + html_title = None + + @abstractmethod + def __init__(self): + "Converters is an abstract class" + + def validate(self, data): + # Default behavior is to just try to convert. + try: + self.convert(data) + except Exception: + return False + else: + return True + + @abstractmethod + def convert(self, data): + """Converts data to SQLite format""" + + def revert(self, db_data): + # Default behavior is to return the database data directly + return db_data + + def revert_serializable(self, db_data): + # generate json serialisable value, default is the normal value + return self.revert(db_data) + + def html_input(self, field, value): + # return a string containing the input key for html entry template + if self.html_title: + return ( + f'' + ) + else: + return f'' + + +class CType(Converter): + + # converts between a python type and SQLite type + + def __init__(self, fromtype, dbtype, db_repstr=None): + self._fromtype = fromtype + if dbtype not in SQLITE_TYPES: + raise TypeError("Type %s is not a valid SQLite type" % dbtype.__name__) + if fromtype is float: + self.comparator = FuzzyFloat + self.html_title = "when searching: value|value+/-10%|range: 13.4|~13.4|13-14" + self._dbtype = dbtype + if db_repstr is None: + self.sql_type = SQLITE_STR[dbtype] + else: + self.sql_type = db_repstr + + def convert(self, data): + value = self._fromtype(data) + return self._dbtype(value) + + def revert(self, db_data): + if db_data is None: + return None + elif type(db_data) is not self._dbtype: + raise ValueError( + "Wrong type of database data %s, expected %s" % (type(db_data).__name__, self._dbtype.__name__) + ) + else: + return self._fromtype(db_data) + + +class CDate(Converter): + sql_type = "TEXT" + + def __init__(self): + pass + + def convert(self, data): + if type(data) is datetime: + return data.strftime("%Y-%m-%d %H:%M:%S") + else: + return data + + def revert(self, db_data): + if db_data is not None: + return datetime.strptime(db_data, "%Y-%m-%d %H:%M:%S") + else: + return None + + def revert_serializable(self, db_data): + return db_data + + def html_input(self, field, value): + return ( + f'' + ) + + +class CFormula(Converter): + comparator = FormulaComparator + + def __init__(self): + pass + + def convert(self, data): + res = Formula(data) + return str(res) + + def revert(self, db_data): + return db_data + + def html_input(self, field, value): + return ( + f'' + '
🛈
' + "Chemical formula of a compound can be provided in various ways. " + "It will typically be a sequence of " + "chemical elements followed each by a number.
Isotopes are written " + "with the mass number N in square brackets. " + "D is also accepted for H[2]." + "
Repreating groups can be provided by a sub-formula in round brackets " + "followed by a number of repetitions. " + "
For organic molecules that exchange hydrogen atoms with their environment, " + "such exchangeable hydrogens are written separately as Hx element." + "
In searches the match is exect (besides re-ordering the elements), " + "a rough search can be indicated by " + "adding a tilde (~) before the formula.
Examples:
" + "Fe2O3 / H[2]2O / H2(C2H4)4 / ~F" + "
" + ) + + +class ValidatedString(CType): + regex = None + placeholder = "" + + def __init__(self): + CType.__init__(self, str, str) + + def convert(self, data): + if re.match(self.regex, data) is not None: + return CType.convert(self, data) + else: + raise ValueError("Not a valid %s: %s" % (self.__class__.__name__[1:], data)) + + def html_input(self, field, value): + return ( + f'' + ) + + +class CUrl(ValidatedString): + regex = re.compile( + r"^https?://" # http:// or https:// + r"(?:(?:[A-Z0-9](?:[A-Z0-9-]{0,61}[A-Z0-9])?\.)+(?:[A-Z]{2,6}\.?|[A-Z0-9-]{2,}\.?)|" # domain... + r"localhost|" # localhost... + r"\d{1,3}\.\d{1,3}\.\d{1,3}\.\d{1,3})" # ...or ip + r"(?::\d+)?" # optional port + r"(?:/?|[/?]\S+)$", + re.IGNORECASE, + ) + placeholder = "http://www.your_website.net" + + +# The user email gets encrypted, which does not allow verification on database level +# class CMail(ValidatedString): +# regex = re.compile(r'\b[A-Za-z0-9._%+-]+@[A-Za-z0-9.-]+\.[A-Z|a-z]{2,}\b', re.IGNORECASE) +# placeholder = 'your.name@domain.net' +# +# def html_input(self, field, value): +# return f'' + + +class CMail(CType): + placeholder = "your.name@domain.net" + + def __init__(self): + CType.__init__(self, str, str) + + def html_input(self, field, value): + return ( + f'' + ) + + +class Cdoi(ValidatedString): + regex = re.compile( + r"^https://doi.org/" # https:// + r"(?:(?:[A-Z0-9](?:[A-Z0-9-]{0,61}[A-Z0-9])?\.)+(?:[A-Z]{2,6}\.?|[A-Z0-9-]{2,}\.?)|" # domain... + r"localhost|" # localhost... + r"\d{1,3}\.\d{1,3}\.\d{1,3}\.\d{1,3})" # ...or ip + r"(?::\d+)?" # optional port + r"(?:/?|[/?]\S+)$", + re.IGNORECASE, + ) + placeholder = "https://doi.org/your/ref" + + def convert(self, data): + # if entry is just the doi value it is replaced by the url + if data.startswith("http"): + return ValidatedString.convert(self, data) + else: + return ValidatedString.convert(self, "https://doi.org/" + data) + + +class Ccas(ValidatedString): + regex = re.compile(r"\b[1-9][0-9]{1,5}-\d{2}-\d\b", re.IGNORECASE) + placeholder = "xxxxxxx-yy-z" + + +class CArray(Converter): + # convert numpy array to bytest representation and back + sql_type = "BLOB" + + def __init__(self, shape=None, ndim=None): + self._shape = shape + self._ndim = ndim + + def convert(self, data): + adata = array(data) + if self._shape is not None and adata.shape != self._shape: + raise ValueError("Array shape should be %s" % str(self._shape)) + if self._ndim is not None and data.ndim != self._ndim: + raise ValueError("Array dimension should be %s" % self._ndim) + type_char = data.dtype.char.encode("ascii") + dim = str(data.ndim).encode("ascii") + pre_chars = type_char + dim + if data.ndim != 1: + # for arrays >1d store the array shape before the data + # first store the length of the shape string and then + # the string itself + shapestr = str(data.shape).encode("ascii") + shapelen = ("%06i" % len(shapestr)).encode("ascii") + pre_chars += shapelen + shapestr + str_data = adata.tobytes() + return pre_chars + str_data + + def revert(self, db_data): + if db_data is None: + return None + if type(db_data) is not bytes: + raise TypeError("Array type needs binary string to revert") + + dtype = db_data[0:1] + ndim = int(db_data[1:2].decode("ascii")) + if ndim != 1: + shapelen = int(db_data[2:8].decode("ascii")) + shape = eval(db_data[8 : 8 + shapelen].decode("ascii")) + dstart = 8 + shapelen + else: + dstart = 2 + shape = None + return frombuffer(db_data[dstart:], dtype=dtype).reshape(shape) + + def revert_serializable(self, db_data): + if db_data is None: + return None + else: + data = self.revert(db_data) + if data.dtype == complex: + return str(data) + else: + return data.tolist() + + +class CLimited(CType): + + # a converter for numbers that checks the range + def __init__(self, fromtype, db_type, low_lim=None, up_lim=None, db_repstr=None): + CType.__init__(self, fromtype, db_type, db_repstr=db_repstr) + self._low_lim = low_lim + self._up_lim = up_lim + + def validate(self, data): + if CType.validate(self, data): + data = self.convert(data) + return (self._low_lim is None or self._low_lim <= data) and (self._up_lim is None or self._up_lim >= data) + else: + return False + + def convert(self, data): + value = CType.convert(self, data) + if (self._low_lim is None or self._low_lim <= value) and (self._up_lim is None or self._up_lim >= value): + return value + else: + raise ValueError("Value out of range, has to be %s' + ) + + +class CComplex(CArray): + def __init__(self): + CArray.__init__(self, shape=(1,), ndim=1) + + def convert(self, data): + if type(data) is str: + data = complex(data) + if type(data) not in [float, complex]: + raise TypeError("Needs to be complex number") + return CArray.convert(self, array([data])) + + def revert(self, db_data): + if db_data is None: + return None + else: + return CArray.revert(self, db_data)[0] + + def revert_serializable(self, db_data): + if db_data is None: + return None + else: + return str(self.revert(db_data)) + + def html_input(self, field, value): + return ( + f'' + ) + + +class CSelect(CType): + def __init__(self, options): + self.options = options + CType.__init__(self, str, str) + + def convert(self, data): + value = CType.convert(self, data) + if value not in self.options: + raise ValueError("Value has to be in selection %s" % repr(self.options)) + return value + + def html_input(self, field, value): + output = f'" + return output + + +class CMultiSelect(CType): + html_list = True + + def __init__(self, options): + self.options = options + CType.__init__(self, list, str) + + def convert(self, data): + data = list(data) + for value in data: + if value not in self.options: + raise ValueError("Item have to be in selection %s" % repr(self.options)) + return repr(data) + + def revert(self, db_data): + if db_data is None: + return [] + return eval(db_data) + + def html_input(self, field, value): + output = f'
" + output += ( + f'
' + ) + output += " use ctrl+click
" + return output diff --git a/slddb/database.py b/slddb/database.py new file mode 100644 index 0000000..9debd8a --- /dev/null +++ b/slddb/database.py @@ -0,0 +1,334 @@ +""" +Manage database creation, insertion and access. +""" + +import sqlite3 + +from .comparators import Comparator +from .dbconfig import (DB_MATERIALS_CONVERTERS, DB_MATERIALS_FIELD_DEFAULTS, DB_MATERIALS_FIELDS, DB_MATERIALS_NAME, + db_lookup) +from .importers import importers +from .material import Formula, Material + + +class SLDDB: + """ + Database to store material parameters to calculate + scattering length densities (SLDs) for neutron + and x-ray scattering. + """ + + def __init__(self, dbfile): + self.db = sqlite3.connect(dbfile) + + def import_material(self, filename, name=None, commit=True): + suffix = filename.rsplit(".", 1)[1] + res = None + for importer in importers: + if importer.suffix == suffix: + res = importer(filename) + break + if res is None: + raise IOError("File import failed for %s, no suitable importer found" % filename) + if name is None: + name = res.name + return self.add_material(name, res.formula, commit=commit, **importer(filename)) + + def add_material(self, name, formula, commit=True, **data): + din = {} + for key, value in data.items(): + if key not in DB_MATERIALS_FIELDS: + raise KeyError("%s is not a valid data field" % key) + din[key] = db_lookup[key][1].convert(value) + + if not ("density" in din or "FU_volume" in din or "SLD_n" in din or ("SLD_x" in din and "E_x" in din)): + raise ValueError("Not enough information to determine density") + + din["name"] = db_lookup["name"][1].convert(name) + din["formula"] = db_lookup["formula"][1].convert(formula) + + c = self.db.cursor() + # check if entry already exists + qstr = "SELECT * FROM %s WHERE %s" % (DB_MATERIALS_NAME, " AND ".join(["%s=?" % key for key in din.keys()])) + c.execute(qstr, tuple(din.values())) + if len(c.fetchall()) != 0: + raise ValueError("Entry with this data already exists") + + qstr = "INSERT INTO %s (%s) VALUES (%s)" % ( + DB_MATERIALS_NAME, + ", ".join(din.keys()), + ", ".join(["?" for _ in din.keys()]), + ) + c.execute(qstr, tuple(din.values())) + c.close() + if commit: + self.db.commit() + + def update_material(self, ID, commit=True, **data): + din = self.search_material(ID=ID, filter_invalid=False)[0] + din.update(data) + del din["ID"] + del din["updated"] + del din["validated"] + del din["validated_by"] + + for key, value in din.items(): + if key not in DB_MATERIALS_FIELDS: + raise KeyError("%s is not a valid data field" % key) + if value is None: + continue + din[key] = db_lookup[key][1].convert(value) + + if not any([din.get(name, None) is not None for name in ["density", "FU_volume", "SLD_n", "SLD_x"]]): + raise ValueError("Not enough information to determine density") + + c = self.db.cursor() + + qstr = "UPDATE %s SET %s,updated = CURRENT_TIMESTAMP,validated = NULL, validated_by = NULL WHERE ID==?" % ( + DB_MATERIALS_NAME, + ", ".join(["%s = ?" % key for key in din.keys()]), + ) + c.execute(qstr, tuple(din.values()) + (ID,)) + c.close() + if commit: + self.db.commit() + + def search_material(self, join_and=True, serializable=False, filter_invalid=True, limit=100, offset=0, **data): + for key, value in data.items(): + if key not in DB_MATERIALS_FIELDS: + raise KeyError("%s is not a valid data field" % key) + + if len(data) == 0: + sstr = "SELECT * FROM %s" % DB_MATERIALS_NAME + if filter_invalid: + sstr += " WHERE invalid IS NULL" + qstr = "" + qlst = [] + ustr = "" + else: + sstr = "SELECT * FROM %s WHERE " % DB_MATERIALS_NAME + if filter_invalid: + sstr += "invalid IS NULL AND " + ustr = "UPDATE %s SET accessed = accessed + 1 WHERE " % DB_MATERIALS_NAME + qstr = "" + qlst = [] + for key, value in data.items(): + if isinstance(value, Comparator): + # user has supplied a comparator instead of a value + cmp: Comparator = value + cmp.key = key + else: + # use comparator for specific validator + cmp: Comparator = db_lookup[key][1].comparator(value, key) + qstr += cmp.query_string() + qlst_add = cmp.query_args() + qlst += qlst_add + + if len(qlst_add) > 0: + if join_and: + qstr += " AND " + else: + qstr += " OR " + qstr = qstr[:-5] + c = self.db.cursor() + c.execute( + sstr + qstr + " ORDER BY validated DESC, selected DESC, accessed DESC LIMIT %i,%i" % (offset, limit), qlst + ) + results = c.fetchall() + keys = [key for key, *ignore in c.description] + # update access counter + c.execute(ustr + qstr, qlst) + c.close() + self.db.commit() + + # convert values + output = [] + if serializable: + for row in results: + rowdict = {key: db_lookup[key][1].revert_serializable(value) for key, value in zip(keys, row)} + output.append(rowdict) + else: + for row in results: + rowdict = {key: db_lookup[key][1].revert(value) for key, value in zip(keys, row)} + output.append(rowdict) + return output + + def count_material(self, join_and=True, filter_invalid=True, **data): + for key, value in data.items(): + if key not in DB_MATERIALS_FIELDS: + raise KeyError("%s is not a valid data field" % key) + + if len(data) == 0: + sstr = "SELECT COUNT(*) FROM %s" % DB_MATERIALS_NAME + if filter_invalid: + sstr += " WHERE invalid IS NULL" + qstr = "" + qlst = [] + else: + sstr = "SELECT COUNT(*) FROM %s WHERE " % DB_MATERIALS_NAME + if filter_invalid: + sstr += "invalid IS NULL AND " + qstr = "" + qlst = [] + for key, value in data.items(): + if isinstance(value, Comparator): + # user has supplied a comparator instead of a value + cmp: Comparator = value + cmp.key = key + else: + # use comparator for specific validator + cmp: Comparator = db_lookup[key][1].comparator(value, key) + qstr += cmp.query_string() + qlst_add = cmp.query_args() + qlst += qlst_add + + if len(qlst_add) > 0: + if join_and: + qstr += " AND " + else: + qstr += " OR " + qstr = qstr[:-5] + c = self.db.cursor() + c.execute(sstr + qstr, qlst) + result = c.fetchone() + # update access counter + c.close() + self.db.commit() + return result[0] + + def select_material(self, result) -> Material: + # generate Material object from database entry and increment selection counter + formula = Formula(result["formula"]) + if result["density"]: + fu_volume = None + else: + fu_volume = result["FU_volume"] + extra_data = {} + if result["invalid"] is not None: + extra_data["WARNING"] = ( + "This entry has been invalidated by ORSO on %s, " + "please contact %s for more information." % (result["invalid"], result["invalid_by"]) + ) + extra_data["ID"] = int(result["ID"]) + extra_data["ORSO_validated"] = result["validated"] is not None + extra_data["reference"] = result.get("reference", "") + extra_data["doi"] = result.get("doi", "") + extra_data["description"] = result.get("description", "") + + m = Material( + formula, + dens=result["density"], + fu_volume=fu_volume, + rho_n=result["SLD_n"], + xsld=result["SLD_x"], + xE=result["E_x"], + mu=result["mu"], + ID=result["ID"], + name=result["name"], + extra_data=extra_data, + ) + + ustr = "UPDATE %s SET selected = selected + 1 WHERE ID == ?" % DB_MATERIALS_NAME + c = self.db.cursor() + c.execute(ustr, (result["ID"],)) + c.close() + self.db.commit() + return m + + def validate_material(self, ID, user): + ustr = ( + "UPDATE %s SET validated = CURRENT_TIMESTAMP, validated_by = ?," + " invalid = NULL, invalid_by = NULL WHERE ID == ?" % DB_MATERIALS_NAME + ) + c = self.db.cursor() + c.execute(ustr, (user, ID,)) + c.close() + self.db.commit() + + def invalidate_material(self, ID, user): + ustr = ( + "UPDATE %s SET invalid = CURRENT_TIMESTAMP, invalid_by = ?, " + " validated = NULL, validated_by = NULL WHERE ID == ?" % DB_MATERIALS_NAME + ) + c = self.db.cursor() + c.execute(ustr, (user, ID,)) + c.close() + self.db.commit() + + def create_table(self): + c = self.db.cursor() + name_type = [ + "%s %s %s" % (fi, ci.sql_type, (di is not None) and "DEFAULT %s" % di or "") + for fi, ci, di in zip(DB_MATERIALS_FIELDS, DB_MATERIALS_CONVERTERS, DB_MATERIALS_FIELD_DEFAULTS) + ] + qstr = "CREATE TABLE %s (%s)" % (DB_MATERIALS_NAME, ", ".join(name_type)) + c.execute(qstr) + c.close() + self.db.commit() + + def create_resolved_samples_table(self): + c = self.db.cursor() + qstr = """\ + CREATE TABLE IF NOT EXISTS "resolved_samples" + ( + hash BLOB not null + constraint resolved_samples_pk + primary key, + data BLOB, + inserted DATETIME default CURRENT_TIMESTAMP + ); + """ + c.execute(qstr) + c.close() + self.db.commit() + + def create_database(self): + self.create_table() + self.create_resolved_samples_table() + self.db.commit() + + def update_fields(self): + # add columns not currently available + c = self.db.cursor() + c.execute("SELECT * FROM %s LIMIT 1" % DB_MATERIALS_NAME) + _ = c.fetchall() + fields = [col[0] for col in c.description] + if len(fields) == len(DB_MATERIALS_FIELDS) and DB_MATERIALS_FIELDS == fields[: len(DB_MATERIALS_FIELDS)]: + return + if DB_MATERIALS_FIELDS[: len(fields)] != fields: + # need to reorder and/or add/remove columns of the database, requires copy of table + name_type = [ + "%s %s %s" % (fi, ci.sql_type, (di is not None) and "DEFAULT %s" % di or "") + for fi, ci, di in zip(DB_MATERIALS_FIELDS, DB_MATERIALS_CONVERTERS, DB_MATERIALS_FIELD_DEFAULTS) + ] + qstr = "CREATE TABLE tmp_table (%s)" % (", ".join(name_type)) + c.execute(qstr) + jf = [field for field in fields if field in DB_MATERIALS_FIELDS] + qstr = "INSERT INTO tmp_table (%s) SELECT %s FROM %s" % (",".join(jf), ",".join(jf), DB_MATERIALS_NAME) + c.execute(qstr) + c.execute("DROP TABLE %s" % DB_MATERIALS_NAME) + c.execute("ALTER TABLE tmp_table RENAME TO %s" % DB_MATERIALS_NAME) + c.close() + self.db.commit() + return + # append new columns + start = len(fields) + name_type = [ + "%s %s %s" % (fi, ci.sql_type, (di is not None) and "DEFAULT %s" % di or "") + for fi, ci, di in zip( + DB_MATERIALS_FIELDS[start:], DB_MATERIALS_CONVERTERS[start:], DB_MATERIALS_FIELD_DEFAULTS[start:] + ) + ] + c.execute("ALTER TABLE %s ADD %s" % (DB_MATERIALS_NAME, ", ".join(name_type))) + c.close() + self.db.commit() + + def backup(self, filename): + # make a copy of the open database + out = sqlite3.connect(filename) + with out: + self.db.backup(out) + out.close() + + def __del__(self): + self.db.close() diff --git a/slddb/dbconfig.py b/slddb/dbconfig.py new file mode 100644 index 0000000..e0f2ffe --- /dev/null +++ b/slddb/dbconfig.py @@ -0,0 +1,140 @@ +""" +Configure the database file as well as parameters for DB tables used. +""" + +import os + +from .converters import (CArray, Ccas, CComplex, CDate, Cdoi, CFormula, CLimited, CMail, CMultiSelect, CSelect, CType, + CUrl) + +if "APPDATA" in os.environ: + confighome = os.environ["APPDATA"] +elif "XDG_CONFIG_HOME" in os.environ: + confighome = os.environ["XDG_CONFIG_HOME"] +else: + confighome = os.path.join(os.environ["HOME"], ".config") +configpath = os.path.join(confighome, "slddb") +if not os.path.exists(configpath): + try: + os.makedirs(configpath) + except OSError: + print("Could not create config path, local database storage not possible.") + +cstr = CType(str, str) +cint = CType(int, int) +pint = CType(int, int, "integer primary key") +cfloat = CType(float, float) +cposfloat = CLimited(float, float, 1e-30) +cdate = CDate() +cformula = CFormula() +ccomplex = CComplex() +carray = CArray() +curl = CUrl() +cmail = CMail() + +WEBAPI_URL = "https://slddb.reflectometry.org/" +DB_FILE = os.path.join(configpath, "local_database.db") + +DB_MATERIALS_NAME = "materials" +DB_MATERIALS_COLUMNS = [ + # (Name, converter, default, unit) + ("ID", pint, None, None), + ("created", cdate, "CURRENT_TIMESTAMP", None), + ("created_by", cmail, None, None), + ("updated", cdate, None, None), + ("validated", cdate, None, None), + ("validated_by", cstr, None, None), + ("accessed", cint, 0, None), + ("selected", cint, 0, None), + ("name", cstr, None, "*"), + ("description", cstr, None, None), + ("formula", cformula, None, "*"), + ("HR_formula", cstr, None, None), + ("density", cposfloat, None, "g/cm³ **"), + ("FU_volume", cposfloat, None, "ų **"), + ("SLD_n", ccomplex, None, "Å⁻² **"), + ("SLD_x", ccomplex, None, "r_e/Å⁻³ **"), + ("E_x", cfloat, None, "keV"), + ("mu", cfloat, 0.0, "µB/FU"), + ( + "physical_state", + CSelect( + ["solid", "liquid", "gas", "solution", "micellar aggregate", "assembled monolayer/bilayer", "nanoparticle"] + ), + "solid", + None, + ), + ( + "tags", + CMultiSelect( + [ + "magnetic", + "polymer", + "biology", + "membrane", + "lipid", + "metal", + "metal alloy", + "inorganic", + "small organic", + "surfactant", + "protein", + ] + ), + None, + None, + ), + ("ref_website", curl, None, None), + ("reference", cstr, None, None), + ("doi", Cdoi(), None, None), + ("purity", cstr, None, None), + ("CAS_No", Ccas(), None, None), + ("crystal_data", cstr, None, None), + ("temperature", cposfloat, None, "K"), + ("magnetic_field", cfloat, None, "T"), + ( + "data_origin", + CSelect( + [ + "unspecified", + "textbook", + "x-ray reflectivity", + "neutron reflectivity", + "mass density", + "diffraction", + "interferometry", + "SANS", + "SAXS", + "molecular dynamics", + ] + ), + "unspecified", + None, + ), + ("comments", cstr, None, None), + ("invalid", cdate, None, None), + ("invalid_by", cstr, None, None), +] +DB_MATERIALS_FIELDS = [fi[0] for fi in DB_MATERIALS_COLUMNS] +DB_MATERIALS_CONVERTERS = [fi[1] for fi in DB_MATERIALS_COLUMNS] +DB_MATERIALS_FIELD_DEFAULTS = [fi[2] for fi in DB_MATERIALS_COLUMNS] +DB_MATERIALS_FIELD_UNITS = [fi[3] for fi in DB_MATERIALS_COLUMNS] +DB_MATERIALS_HIDDEN_DATA = [ + "created", + "created_by", + "updated", + "validated", + "validated_by", + "accessed", + "selected", + "invalid", + "invalid_by", +] +db_lookup = dict( + [ + (field, (i, converter, default, unit)) + for i, (field, converter, default, unit) in enumerate( + zip(DB_MATERIALS_FIELDS, DB_MATERIALS_CONVERTERS, DB_MATERIALS_FIELD_DEFAULTS, DB_MATERIALS_FIELD_UNITS) + ) + ] +) diff --git a/slddb/element_table/__init__.py b/slddb/element_table/__init__.py new file mode 100644 index 0000000..55de213 --- /dev/null +++ b/slddb/element_table/__init__.py @@ -0,0 +1,26 @@ +""" +Package containing all elemental data used for SLD calculations. + +Main function is get_element(value) that returns an Element object for a given Z-number or identifier. +The objects are stored in a dictionary for faster lookup as well as keeping the objects for each element the same. +""" + +from .element import Element + +_ELEMENTS = {} + + +def get_element(value): + if value in _ELEMENTS: + return _ELEMENTS[value] + if type(value) is int: + res = Element(Z=value) + if res.symbol in _ELEMENTS: + return _ELEMENTS[res.symbol] + else: + _ELEMENTS[res.symbol] = res + return res + else: + res = Element(symbol=value) + _ELEMENTS[value] = res + return res diff --git a/slddb/element_table/element.py b/slddb/element_table/element.py new file mode 100644 index 0000000..88b3ac9 --- /dev/null +++ b/slddb/element_table/element.py @@ -0,0 +1,166 @@ +""" +Defining the Element class that is used to hold all needed data for one element/isotope. +""" + +import os + +from numpy import array, load + +from .masses import ATOMIC_WEIGHTS, ELEMENT_CHARGES, ELEMENT_FULLNAMES +from .nabs_geant4 import DATA_DIR as NABS_DATA_DIR +from .nabs_geant4 import NEUTRON_ABSORPTIONS +from .nlengths_pt import NEUTRON_SCATTERING_LENGTHS +from .xray_nist import XRAY_SCATTERING_FACTORS + +BASE_PATH = os.path.abspath(os.path.dirname(__file__)) + +ELEMENT_NAMES = dict([(value, key) for key, value in ELEMENT_CHARGES.items()]) + +ELEMENT_FULLNAMES["D"] = "deuterium" +ELEMENT_FULLNAMES["Hx"] = "exchangeable hydrogen" + +for data in [ATOMIC_WEIGHTS, NEUTRON_SCATTERING_LENGTHS]: + data["D"] = data[(1, 2)] + data["Hx"] = data[(1, 1)] +for data in [ELEMENT_CHARGES, XRAY_SCATTERING_FACTORS]: + data["Hx"] = data["H"] + + +class Element: + N = None + + def __init__(self, symbol=None, Z=None): + # get element from database + N = None + self.symbol = symbol + if Z is None and symbol is None: + raise ValueError("Provide either Symbol or Z") + elif Z is None: + if "[" in symbol: + self.symbol, N = symbol.rstrip("]").split("[", 1) + N = int(N) + key = (ELEMENT_CHARGES[self.symbol], N) + else: + key = symbol + self.Z = ELEMENT_CHARGES[self.symbol] + else: + self.Z = Z + self.symbol = ELEMENT_NAMES[Z] + key = self.symbol + + self.N = N + self.name = ELEMENT_FULLNAMES[self.symbol] + self.mass = ATOMIC_WEIGHTS[key] + try: + self.b = NEUTRON_SCATTERING_LENGTHS[key] + except KeyError: + raise ValueError(f"No neutorn scattering data for {key}") + if key in NEUTRON_ABSORPTIONS: + self._ndata = load(os.path.join(BASE_PATH, NABS_DATA_DIR, NEUTRON_ABSORPTIONS[key]))["arr_0"] + else: + self._ndata = None + + try: + self._xdata = array(XRAY_SCATTERING_FACTORS[self.symbol]) + except KeyError: + self._xdata = None + + def f_of_E(self, Ei): + if self._xdata is None: + return float("nan") + E, fp, fpp = self._xdata + fltr = E >= Ei + if not fltr.any(): + return 0.0 - 0j + else: + # linear interpolation between two nearest points + E1 = E[fltr][0] + try: + E2 = E[fltr][1] + except IndexError: + return fp[fltr][0] - 1j * fpp[fltr][0] + else: + f1 = fp[fltr][0] - 1j * fpp[fltr][0] + f2 = fp[fltr][1] - 1j * fpp[fltr][1] + return ((E2 - Ei) * f1 + (Ei - E1) * f2) / (E2 - E1) + + def b_of_L(self, Li): + if self._ndata is None: + return self.b + L, b_abs = self._ndata + if Li > L[-1]: + return self.b.real - 1j * b_abs[-1] + if Li < L[0]: + return self.b.real - 1j * b_abs[0] + fltr = L >= Li + # linear interpolation between two nearest points + L1 = L[fltr][0] + try: + L2 = L[fltr][1] + except IndexError: + return self.b.real - 1j * b_abs[fltr][0] + else: + b_abs1 = b_abs[fltr][0] + b_abs2 = b_abs[fltr][1] + return self.b.real - 1j * ((L2 - Li) * b_abs1 + (Li - L1) * b_abs2) / (L2 - L1) + + @property + def E(self): + return self._xdata[0] + + @property + def f(self): + return self._xdata[1] - 1j * self._xdata[2] + + @property + def fp(self): + return self._xdata[1] + + @property + def fpp(self): + return self._xdata[2] + + @property + def has_ndata(self): + return self._ndata is not None + + @property + def Lamda(self): + # return neutron wavelength values for energy dependent absorption + if self.has_ndata: + return self._ndata[0] + else: + return array([0.05, 50.0]) + + @property + def b_abs(self): + return self._ndata[1] + + @property + def b_lambda(self): + if self.has_ndata: + return self.b.real - 1j * self._ndata[1] + else: + return array([self.b, self.b]) + + def __str__(self): + if self.N is None: + return self.symbol + else: + return "%s[%s]" % (self.symbol, self.N) + + def __repr__(self): + if self.N is None: + symb = self.symbol + else: + symb = "%s[%s]" % (self.symbol, self.N) + return 'Element(symbol="%s")' % symb + + def __eq__(self, other): + if isinstance(other, Element): + return self.N == other.N and self.Z == other.Z and self.symbol == other.symbol + else: + return object.__eq__(self, other) + + def __hash__(self): + return hash((self.N, self.Z, self.symbol)) diff --git a/slddb/element_table/masses.py b/slddb/element_table/masses.py new file mode 100644 index 0000000..91471e7 --- /dev/null +++ b/slddb/element_table/masses.py @@ -0,0 +1,7089 @@ +""" +Raw data imported from NIST https://www.nist.gov/pml/atomic-weights-and-isotopic-compositions-relative-atomic-masses +The atomic weights data were published by J. Meija et al in Atomic Weights of the Elements 2013, +and the isotopic compositions data were published by M. Berglund and +M.E. Wieser in Isotopic Compositions of the Elements 2009. +The relative atomic masses of the isotopes data were published by M. Wang, G. Audi, A.H. Wapstra, F.G. Kondev, +M. MacCormick, X. Xu1, and B. Pfeiffer in The AME2012 Atomic Mass Evaluation. +""" + +# flake8: noqa +# fmt: off +ATOMIC_WEIGHTS = { + (1, 1): 1.00782503223, + (1, 2): 2.01410177812, + (1, 3): 3.0160492779, + (1, 4): 4.02643, + (1, 5): 5.035311, + (1, 6): 6.04496, + (1, 7): 7.0527, + (2, 3): 3.0160293201, + (2, 4): 4.00260325413, + (2, 5): 5.012057, + (2, 6): 6.018885891, + (2, 7): 7.0279907, + (2, 8): 8.03393439, + (2, 9): 9.043946, + (2, 10): 10.05279, + (3, 3): 3.0308, + (3, 4): 4.02719, + (3, 5): 5.012538, + (3, 6): 6.0151228874, + (3, 7): 7.0160034366, + (3, 8): 8.022486246, + (3, 9): 9.02679019, + (3, 10): 10.035483, + (3, 11): 11.04372358, + (3, 12): 12.052517, + (3, 13): 13.06263, + (4, 5): 5.0399, + (4, 6): 6.0197264, + (4, 7): 7.016928717, + (4, 8): 8.005305102, + (4, 9): 9.012183065, + (4, 10): 10.013534695, + (4, 11): 11.02166108, + (4, 12): 12.0269221, + (4, 13): 13.036135, + (4, 14): 14.04289, + (4, 15): 15.05342, + (4, 16): 16.06167, + (5, 6): 6.0508, + (5, 7): 7.029712, + (5, 8): 8.0246073, + (5, 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(105, 255): None, + (105, 256): None, + (105, 257): None, + (105, 258): None, + (105, 259): None, + (105, 260): None, + (105, 261): None, + (105, 262): None, + (105, 263): None, + (105, 264): None, + (105, 265): None, + (105, 266): None, + (105, 267): None, + (105, 268): None, + (105, 269): None, + (105, 270): None, + (106, 258): None, + (106, 259): None, + (106, 260): None, + (106, 261): None, + (106, 262): None, + (106, 263): None, + (106, 264): None, + (106, 265): None, + (106, 266): None, + (106, 267): None, + (106, 268): None, + (106, 269): None, + (106, 270): None, + (106, 271): None, + (106, 272): None, + (106, 273): None, + (107, 260): None, + (107, 261): None, + (107, 262): None, + (107, 263): None, + (107, 264): None, + (107, 265): None, + (107, 266): None, + (107, 267): None, + (107, 268): None, + (107, 269): None, + (107, 270): None, + (107, 271): None, + (107, 272): None, + (107, 273): None, + (107, 274): None, + (107, 275): None, + (108, 263): None, + (108, 264): None, + (108, 265): None, + (108, 266): None, + (108, 267): None, + (108, 268): None, + (108, 269): None, + (108, 270): None, + (108, 271): None, + (108, 272): None, + (108, 273): None, + (108, 274): None, + (108, 275): None, + (108, 276): None, + (108, 277): None, + (109, 265): None, + (109, 266): None, + (109, 267): None, + (109, 268): None, + (109, 269): None, + (109, 270): None, + (109, 271): None, + (109, 272): None, + (109, 273): None, + (109, 274): None, + (109, 275): None, + (109, 276): None, + (109, 277): None, + (109, 278): None, + (109, 279): None, + (110, 267): None, + (110, 268): None, + (110, 269): None, + (110, 270): None, + (110, 271): None, + (110, 272): None, + (110, 273): None, + (110, 274): None, + (110, 275): None, + (110, 276): None, + (110, 277): None, + (110, 278): None, + (110, 279): None, + (110, 280): None, + (110, 281): None, + (111, 272): None, + (111, 273): None, + (111, 274): None, + (111, 275): None, + (111, 276): None, + (111, 277): None, + (111, 278): None, + (111, 279): None, + (111, 280): None, + (111, 281): None, + (111, 282): None, + (111, 283): None, + (112, 276): None, + (112, 277): None, + (112, 278): None, + (112, 279): None, + (112, 280): None, + (112, 281): None, + (112, 282): None, + (112, 283): None, + (112, 284): None, + (112, 285): None, + (113, 278): None, + (113, 279): None, + (113, 280): None, + (113, 281): None, + (113, 282): None, + (113, 283): None, + (113, 284): None, + (113, 285): None, + (113, 286): None, + (113, 287): None, + (114, 285): None, + (114, 286): None, + (114, 287): None, + (114, 288): None, + (114, 289): None, + (115, 287): None, + (115, 288): None, + (115, 289): None, + (115, 290): None, + (115, 291): None, + (116, 289): None, + (116, 290): None, + (116, 291): None, + (116, 292): None, + (116, 293): None, + (117, 291): None, + (117, 292): None, + (117, 293): None, + (117, 294): None, + (118, 293): None, + (118, 294): None, + (118, 295): None + } +ELEMENT_CHARGES = { + 'D': 1, + 'T': 1, + 'H': 1, + 'He': 2, + 'Li': 3, + 'Be': 4, + 'B': 5, + 'C': 6, + 'N': 7, + 'O': 8, + 'F': 9, + 'Ne': 10, + 'Na': 11, + 'Mg': 12, + 'Al': 13, + 'Si': 14, + 'P': 15, + 'S': 16, + 'Cl': 17, + 'Ar': 18, + 'K': 19, + 'Ca': 20, + 'Sc': 21, + 'Ti': 22, + 'V': 23, + 'Cr': 24, + 'Mn': 25, + 'Fe': 26, + 'Co': 27, + 'Ni': 28, + 'Cu': 29, + 'Zn': 30, + 'Ga': 31, + 'Ge': 32, + 'As': 33, + 'Se': 34, + 'Br': 35, + 'Kr': 36, + 'Rb': 37, + 'Sr': 38, + 'Y': 39, + 'Zr': 40, + 'Nb': 41, + 'Mo': 42, + 'Tc': 43, + 'Ru': 44, + 'Rh': 45, + 'Pd': 46, + 'Ag': 47, + 'Cd': 48, + 'In': 49, + 'Sn': 50, + 'Sb': 51, + 'Te': 52, + 'I': 53, + 'Xe': 54, + 'Cs': 55, + 'Ba': 56, + 'La': 57, + 'Ce': 58, + 'Pr': 59, + 'Nd': 60, + 'Pm': 61, + 'Sm': 62, + 'Eu': 63, + 'Gd': 64, + 'Tb': 65, + 'Dy': 66, + 'Ho': 67, + 'Er': 68, + 'Tm': 69, + 'Yb': 70, + 'Lu': 71, + 'Hf': 72, + 'Ta': 73, + 'W': 74, + 'Re': 75, + 'Os': 76, + 'Ir': 77, + 'Pt': 78, + 'Au': 79, + 'Hg': 80, + 'Tl': 81, + 'Pb': 82, + 'Bi': 83, + 'Po': 84, + 'At': 85, + 'Rn': 86, + 'Fr': 87, + 'Ra': 88, + 'Ac': 89, + 'Th': 90, + 'Pa': 91, + 'U': 92, + 'Np': 93, + 'Pu': 94, + 'Am': 95, + 'Cm': 96, + 'Bk': 97, + 'Cf': 98, + 'Es': 99, + 'Fm': 100, + 'Md': 101, + 'No': 102, + 'Lr': 103, + 'Rf': 104, + 'Db': 105, + 'Sg': 106, + 'Bh': 107, + 'Hs': 108, + 'Mt': 109, + 'Ds': 110, + 'Rg': 111, + 'Cn': 112, + 'Nh': 113, + 'Fl': 114, + 'Mc': 115, + 'Uup': 115, + 'Lv': 116, + 'Ts': 117, + 'Uus': 117, + 'Og': 118 + } +ELEMENT_FULLNAMES = { + 'H': 'hydrogen', + 'D': 'deuterium', + 'T': 'tritium', + 'He': 'helium', + 'Li': 'lithium', + 'Be': 'beryllium', + 'B': 'boron', + 'C': 'carbon', + 'N': 'nitrogen', + 'O': 'oxygen', + 'F': 'fluorine', + 'Ne': 'neon', + 'Na': 'sodium', + 'Mg': 'magnesium', + 'Al': 'aluminum', + 'Si': 'silicon', + 'P': 'phosphorus', + 'S': 'sulfur', + 'Cl': 'chlorine', + 'Ar': 'argon', + 'K': 'potassium', + 'Ca': 'calcium', + 'Sc': 'scandium', + 'Ti': 'titanium', + 'V': 'vanadium', + 'Cr': 'chromium', + 'Mn': 'manganese', + 'Fe': 'iron', + 'Co': 'cobalt', + 'Ni': 'nickel', + 'Cu': 'copper', + 'Zn': 'zinc', + 'Ga': 'gallium', + 'Ge': 'germanium', + 'As': 'arsenic', + 'Se': 'selenium', + 'Br': 'bromine', + 'Kr': 'krypton', + 'Rb': 'rubidium', + 'Sr': 'strontium', + 'Y': 'yttrium', + 'Zr': 'zirconium', + 'Nb': 'niobium', + 'Mo': 'molybdenum', + 'Tc': 'technetium', + 'Ru': 'ruthenium', + 'Rh': 'rhodium', + 'Pd': 'palladium', + 'Ag': 'silver', + 'Cd': 'cadmium', + 'In': 'indium', + 'Sn': 'tin', + 'Sb': 'antimony', + 'Te': 'tellurium', + 'I': 'iodine', + 'Xe': 'xenon', + 'Cs': 'cesium', + 'Ba': 'barium', + 'La': 'lanthanum', + 'Ce': 'cerium', + 'Pr': 'praseodymium', + 'Nd': 'neodymium', + 'Pm': 'promethium', + 'Sm': 'samarium', + 'Eu': 'europium', + 'Gd': 'gadolinium', + 'Tb': 'terbium', + 'Dy': 'dysprosium', + 'Ho': 'holmium', + 'Er': 'erbium', + 'Tm': 'thulium', + 'Yb': 'ytterbium', + 'Lu': 'lutetium', + 'Hf': 'hafnium', + 'Ta': 'tantalum', + 'W': 'tungsten', + 'Re': 'rhenium', + 'Os': 'osmium', + 'Ir': 'iridium', + 'Pt': 'platinum', + 'Au': 'gold', + 'Hg': 'mercury', + 'Tl': 'thallium', + 'Pb': 'lead', + 'Bi': 'bismuth', + 'Po': 'polonium', + 'At': 'astatine', + 'Rn': 'radon', + 'Fr': 'francium', + 'Ra': 'radium', + 'Ac': 'actinium', + 'Th': 'thorium', + 'Pa': 'protactinium', + 'U': 'uranium', + 'Np': 'neptunium', + 'Pu': 'plutonium', + 'Am': 'americium', + 'Cm': 'curium', + 'Bk': 'berkelium', + 'Cf': 'californium', + 'Es': 'einsteinium', + 'Fm': 'fermium', + 'Md': 'mendelevium', + 'No': 'nobelium', + 'Lr': 'lawrencium', + 'Rf': 'rutherfordium', + 'Db': 'dubnium', + 'Sg': 'seaborgium', + 'Bh': 'bohrium', + 'Hs': 'hassium', + 'Mt': 'meitnerium', + 'Ds': 'darmstadtium', + 'Rg': 'roentgenium', + 'Cn': 'copernicium', + 'Nh': 'nihonium', + 'Fl': 'flerovium', + 'Mc': 'moscovium', + 'Uup': 'Uup', + 'Lv': 'livermorium', + 'Ts': 'tennessine', + 'Uus': 'Uus', + 'Og': 'oganesson' + } diff --git a/slddb/element_table/nabs_geant4.py b/slddb/element_table/nabs_geant4.py new file mode 100644 index 0000000..97ad12e --- /dev/null +++ b/slddb/element_table/nabs_geant4.py @@ -0,0 +1,30 @@ +""" +Neutron cross sections extracted from Geant4 by the ESS dgcode framework (doi:10.1016/j.physb.2018.03.025). +""" + +DATA_DIR = "nabs_geant4_data" +NEUTRON_ABSORPTIONS = { + "Li": "nabs_Li.npz", + (3, 6): "nabs_Li6.npz", + (3, 7): "nabs_Li7.npz", + "B": "nabs_B.npz", + (5, 10): "nabs_B10.npz", + (5, 11): "nabs_B11.npz", + "Cd": "nabs_Cd.npz", + (48, 106): "nabs_Cd106.npz", + (48, 108): "nabs_Cd108.npz", + (48, 110): "nabs_Cd110.npz", + (48, 111): "nabs_Cd111.npz", + (48, 112): "nabs_Cd112.npz", + (48, 113): "nabs_Cd113.npz", + (48, 114): "nabs_Cd114.npz", + (48, 116): "nabs_Cd116.npz", + "Gd": "nabs_Gd.npz", + (64, 152): "nabs_Gd152.npz", + (64, 154): "nabs_Gd154.npz", + (64, 155): "nabs_Gd155.npz", + (64, 156): "nabs_Gd156.npz", + (64, 157): "nabs_Gd157.npz", + (64, 158): "nabs_Gd158.npz", + (64, 160): "nabs_Gd160.npz", +} diff --git a/slddb/element_table/nabs_geant4_data/__init__.py b/slddb/element_table/nabs_geant4_data/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/slddb/element_table/nabs_geant4_data/nabs_B.npz b/slddb/element_table/nabs_geant4_data/nabs_B.npz new file mode 100644 index 0000000..942d1c0 Binary files /dev/null and b/slddb/element_table/nabs_geant4_data/nabs_B.npz differ diff --git a/slddb/element_table/nabs_geant4_data/nabs_B10.npz b/slddb/element_table/nabs_geant4_data/nabs_B10.npz new file mode 100644 index 0000000..6580ba0 Binary files /dev/null and b/slddb/element_table/nabs_geant4_data/nabs_B10.npz differ diff --git a/slddb/element_table/nabs_geant4_data/nabs_B11.npz b/slddb/element_table/nabs_geant4_data/nabs_B11.npz new file mode 100644 index 0000000..f71c95c Binary files /dev/null and b/slddb/element_table/nabs_geant4_data/nabs_B11.npz differ diff --git a/slddb/element_table/nabs_geant4_data/nabs_Cd.npz b/slddb/element_table/nabs_geant4_data/nabs_Cd.npz new file mode 100644 index 0000000..267f0a1 Binary files 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+1,381 @@ +""" +https://www.ncnr.nist.gov/resources/n-lengths/list.html +Neutron scattering lengths and cross sections +Isotope conc Coh b Inc b Coh xs Inc xs Scatt xs Abs xs +""" + +# flake8: noqa +# fmt: off +NEUTRON_SCATTERING_LENGTHS = { + 'H': (-3.739+0j), + (1, 1): (-3.7406+0j), + (1, 2): (6.671+0j), + (1, 3): (4.792+0j), + 'He': (3.26+0j), + (2, 3): (5.74-1.483j), + (2, 4): (3.26+0j), + 'Li': (-1.9+0j), + (3, 6): (2-0.261j), + (3, 7): (-2.22+0j), + 'Be': (7.79+0j), + 'B': (5.3-0.213j), + (5, 10): (-0.1-1.066j), + (5, 11): (6.65+0j), + 'C': (6.646+0j), + (6, 12): (6.6511+0j), + (6, 13): (6.19+0j), + 'N': (9.36+0j), + (7, 14): (9.37+0j), + (7, 15): (6.44+0j), + 'O': (5.803+0j), + (8, 16): (5.803+0j), + (8, 17): (5.78+0j), + (8, 18): (5.84+0j), + 'F': (5.654+0j), + 'Ne': (4.566+0j), + (10, 20): (4.631+0j), + (10, 21): (6.66+0j), + (10, 22): (3.87+0j), + 'Na': (3.63+0j), + 'Mg': (5.375+0j), + (12, 24): (5.66+0j), + (12, 25): (3.62+0j), + (12, 26): (4.89+0j), + 'Al': (3.449+0j), + 'Si': (4.1491+0j), + (14, 28): (4.107+0j), + (14, 29): (4.7+0j), + (14, 30): (4.58+0j), + 'P': (5.13+0j), + 'S': (2.847+0j), + (16, 32): (2.804+0j), + (16, 33): (4.74+0j), + (16, 34): (3.48+0j), + (16, 36): (3+0j), + 'Cl': (9.577+0j), + (17, 35): (11.65+0j), + (17, 37): (3.08+0j), + 'Ar': (1.909+0j), + (18, 36): (24.9+0j), + (18, 38): (3.5+0j), + (18, 40): (1.83+0j), + 'K': (3.67+0j), + (19, 39): (3.74+0j), + (19, 40): (3+0j), + (19, 41): (2.69+0j), + 'Ca': (4.7+0j), + (20, 40): (4.8+0j), + (20, 42): (3.36+0j), + (20, 43): (-1.56+0j), + (20, 44): (1.42+0j), + (20, 46): (3.6+0j), + (20, 48): (0.39+0j), + 'Sc': (12.29+0j), + 'Ti': (-3.438+0j), + (22, 46): (4.93+0j), + (22, 47): (3.63+0j), + (22, 48): (-6.08+0j), + (22, 49): (1.04+0j), + (22, 50): (6.18+0j), + 'V': (-0.3824+0j), + (23, 50): (7.6+0j), + (23, 51): (-0.402+0j), + 'Cr': (3.635+0j), + (24, 50): (-4.5+0j), + (24, 52): (4.92+0j), + (24, 53): (-4.2+0j), + (24, 54): (4.55+0j), + 'Mn': (-3.73+0j), + 'Fe': (9.45+0j), + (26, 54): (4.2+0j), + (26, 56): (9.94+0j), + (26, 57): (2.3+0j), + (26, 58): (15+0j), + 'Co': (2.49+0j), + 'Ni': (10.3+0j), + (28, 58): (14.4+0j), + (28, 60): (2.8+0j), + (28, 61): (7.6+0j), + (28, 62): (-8.7+0j), + (28, 64): (-0.37+0j), + 'Cu': (7.718+0j), + (29, 63): (6.43+0j), + (29, 65): (10.61+0j), + 'Zn': (5.68+0j), + (30, 64): (5.22+0j), + (30, 66): (5.97+0j), + (30, 67): (7.56+0j), + (30, 68): (6.03+0j), + (30, 70): (6+0j), + 'Ga': (7.288+0j), + (31, 69): (7.88+0j), + (31, 71): (6.4+0j), + 'Ge': (8.185+0j), + (32, 70): (10+0j), + (32, 72): (8.51+0j), + (32, 73): (5.02+0j), + (32, 74): (7.58+0j), + (32, 76): (8.2+0j), + 'As': (6.58+0j), + 'Se': (7.97+0j), + (34, 74): (0.8+0j), + (34, 76): (12.2+0j), + (34, 77): (8.25+0j), + (34, 78): (8.24+0j), + (34, 80): (7.48+0j), + (34, 82): (6.34+0j), + 'Br': (6.795+0j), + (35, 79): (6.8+0j), + (35, 81): (6.79+0j), + 'Kr': (7.81+0j), + (36, 78): None, + (36, 80): None, + (36, 82): None, + (36, 83): None, + (36, 84): None, + (36, 86): (8.1+0j), + 'Rb': (7.09+0j), + (37, 85): (7.03+0j), + (37, 87): (7.23+0j), + 'Sr': (7.02+0j), + (38, 84): (7+0j), + (38, 86): (5.67+0j), + (38, 87): (7.4+0j), + (38, 88): (7.15+0j), + 'Y': (7.75+0j), + 'Zr': (7.16+0j), + (40, 90): (6.4+0j), + (40, 91): (8.7+0j), + (40, 92): (7.4+0j), + (40, 94): (8.2+0j), + (40, 96): (5.5+0j), + 'Nb': (7.054+0j), + 'Mo': (6.715+0j), + (42, 92): (6.91+0j), + (42, 94): (6.8+0j), + (42, 95): (6.91+0j), + (42, 96): (6.2+0j), + (42, 97): (7.24+0j), + (42, 98): (6.58+0j), + (42, 100): (6.73+0j), + 'Tc': (6.8+0j), + 'Ru': (7.03+0j), + (44, 96): None, + (44, 98): None, + (44, 99): None, + (44, 100): None, + (44, 101): None, + (44, 102): None, + (44, 104): None, + 'Rh': (5.88+0j), + 'Pd': (5.91+0j), + (46, 102): (7.7+0j), + (46, 104): (7.7+0j), + (46, 105): (5.5+0j), + (46, 106): (6.4+0j), + (46, 108): (4.1+0j), + (46, 110): (7.7+0j), + 'Ag': (5.922+0j), + (47, 107): (7.555+0j), + (47, 109): (4.165+0j), + 'Cd': (4.87-0.7j), + (48, 106): (5+0j), + (48, 108): (5.4+0j), + (48, 110): (5.9+0j), + (48, 111): (6.5+0j), + (48, 112): (6.4+0j), + (48, 113): (-8-5.73j), + (48, 114): (7.5+0j), + (48, 116): (6.3+0j), + 'In': (4.065-0.0539j), + (49, 113): (5.39+0j), + (49, 115): (4.01-0.0562j), + 'Sn': (6.225+0j), + (50, 112): (6+0j), + (50, 114): (6.2+0j), + (50, 115): (6+0j), + (50, 116): (5.93+0j), + (50, 117): (6.48+0j), + (50, 118): (6.07+0j), + (50, 119): (6.12+0j), + (50, 120): (6.49+0j), + (50, 122): (5.74+0j), + (50, 124): (5.97+0j), + 'Sb': (5.57+0j), + (51, 121): (5.71+0j), + (51, 123): (5.38+0j), + 'Te': (5.8+0j), + (52, 120): (5.3+0j), + (52, 122): (3.8+0j), + (52, 123): (-0.05-0.116j), + (52, 124): (7.96+0j), + (52, 125): (5.02+0j), + (52, 126): (5.56+0j), + (52, 128): (5.89+0j), + (52, 130): (6.02+0j), + 'I': (5.28+0j), + 'Xe': (4.92+0j), + (54, 124): None, + (54, 126): None, + (54, 128): None, + (54, 129): None, + (54, 130): None, + (54, 131): None, + (54, 132): None, + (54, 134): None, + (54, 136): None, + 'Cs': (5.42+0j), + 'Ba': (5.07+0j), + (56, 130): (-3.6+0j), + (56, 132): (7.8+0j), + (56, 134): (5.7+0j), + (56, 135): (4.67+0j), + (56, 136): (4.91+0j), + (56, 137): (6.83+0j), + (56, 138): (4.84+0j), + 'La': (8.24+0j), + (57, 138): (8+0j), + (57, 139): (8.24+0j), + 'Ce': (4.84+0j), + (58, 136): (5.8+0j), + (58, 138): (6.7+0j), + (58, 140): (4.84+0j), + (58, 142): (4.75+0j), + 'Pr': (4.58+0j), + 'Nd': (7.69+0j), + (60, 142): (7.7+0j), + (60, 143): (14+0j), + (60, 144): (2.8+0j), + (60, 145): (14+0j), + (60, 146): (8.7+0j), + (60, 148): (5.7+0j), + (60, 150): (5.3+0j), + 'Pm': (12.6+0j), + 'Sm': (0.8-1.65j), + (62, 144): (-3+0j), + (62, 147): (14+0j), + (62, 148): (-3+0j), + (62, 149): (-19.2-11.7j), + (62, 150): (14+0j), + (62, 152): (-5+0j), + (62, 154): (9.3+0j), + 'Eu': (7.22-1.26j), + (63, 151): (6.13-2.53j), + (63, 153): (8.22+0j), + 'Gd': (6.5-13.82j), + (64, 152): (10+0j), + (64, 154): (10+0j), + (64, 155): (6-17j), + (64, 156): (6.3+0j), + (64, 157): (-1.14-71.9j), + (64, 158): (9+0j), + (64, 160): (9.15+0j), + 'Tb': (7.38+0j), + 'Dy': (16.9-0.276j), + (66, 156): (6.1+0j), + (66, 158): (6+0j), + (66, 160): (6.7+0j), + (66, 161): (10.3+0j), + (66, 162): (-1.4+0j), + (66, 163): (5+0j), + (66, 164): (49.4-0.79j), + 'Ho': (8.01+0j), + 'Er': (7.79+0j), + (68, 162): (8.8+0j), + (68, 164): (8.2+0j), + (68, 166): (10.6+0j), + (68, 167): (3+0j), + (68, 168): (7.4+0j), + (68, 170): (9.6+0j), + 'Tm': (7.07+0j), + 'Yb': (12.43+0j), + (70, 168): (-4.07-0.62j), + (70, 170): (6.77+0j), + (70, 171): (9.66+0j), + (70, 172): (9.43+0j), + (70, 173): (9.56+0j), + (70, 174): (19.3+0j), + (70, 176): (8.72+0j), + 'Lu': (7.21+0j), + (71, 175): (7.24+0j), + (71, 176): (6.1-0.57j), + 'Hf': (7.7+0j), + (72, 174): (10.9+0j), + (72, 176): (6.61+0j), + (72, 177): (0.8+0j), + (72, 178): (5.9+0j), + (72, 179): (7.46+0j), + (72, 180): (13.2+0j), + 'Ta': (6.91+0j), + (73, 180): (7+0j), + (73, 181): (6.91+0j), + 'W': (4.86+0j), + (74, 180): (5+0j), + (74, 182): (6.97+0j), + (74, 183): (6.53+0j), + (74, 184): (7.48+0j), + (74, 186): (-0.72+0j), + 'Re': (9.2+0j), + (75, 185): (9+0j), + (75, 187): (9.3+0j), + 'Os': (10.7+0j), + (76, 184): (10+0j), + (76, 186): (11.6+0j), + (76, 187): (10+0j), + (76, 188): (7.6+0j), + (76, 189): (10.7+0j), + (76, 190): (11+0j), + (76, 192): (11.5+0j), + 'Ir': (10.6+0j), + (77, 191): None, + (77, 193): None, + 'Pt': (9.6+0j), + (78, 190): (9+0j), + (78, 192): (9.9+0j), + (78, 194): (10.55+0j), + (78, 195): (8.83+0j), + (78, 196): (9.89+0j), + (78, 198): (7.8+0j), + 'Au': (7.63+0j), + 'Hg': (12.692+0j), + (80, 196): (30.3+0j), + (80, 198): None, + (80, 199): (16.9+0j), + (80, 200): None, + (80, 201): None, + (80, 202): None, + (80, 204): None, + 'Tl': (8.776+0j), + (81, 203): (6.99+0j), + (81, 205): (9.52+0j), + 'Pb': (9.405+0j), + (82, 204): (9.9+0j), + (82, 206): (9.22+0j), + (82, 207): (9.28+0j), + (82, 208): (9.5+0j), + 'Bi': (8.532+0j), + 'Po': None, + 'At': None, + 'Rn': None, + 'Fr': None, + 'Ra': (10+0j), + 'Ac': None, + 'Th': (10.31+0j), + 'Pa': (9.1+0j), + 'U': (8.417+0j), + (92, 233): (10.1+0j), + (92, 234): (12.4+0j), + (92, 235): (10.47+0j), + (92, 238): (8.402+0j), + 'Np': (10.55+0j), + 'Pu': None, + (94, 238): (14.1+0j), + (94, 239): (7.7+0j), + (94, 240): (3.5+0j), + (94, 242): (8.1+0j), + 'Am': (8.3+0j), + 'Cm': None, + (96, 244): (9.5+0j), + (96, 246): (9.3+0j), + (96, 248): (7.7+0j) + } diff --git a/slddb/element_table/nlengths_pt.py b/slddb/element_table/nlengths_pt.py new file mode 100644 index 0000000..9f46fdb --- /dev/null +++ b/slddb/element_table/nlengths_pt.py @@ -0,0 +1,364 @@ +""" +Rauch, H. and Waschkowski, W. (2003) Neutron Scattering Lengths in ILL Neutron Data Booklet (second edition), +A.-J. Dianoux, G. Lander, Eds. Old City Publishing, Philidelphia, PA. pp 1.1-1 to 1.1-17. +(https://www.ill.eu/fileadmin/user_upload/ILL/1_About_ILL/Documentation/NeutronDataBooklet.pdf) +Imported from python periodictable package +""" + +# flake8: noqa +# fmt: off +NEUTRON_SCATTERING_LENGTHS = { + 'n': (-37+0j), + (0, 1): (-37+0j), + 'H': (-3.7409-9.2491656376e-05j), + (1, 1): (-3.7423-9.2491656376e-05j), + (1, 2): (6.674-1.4432702844e-07j), + 'He': (3.26-2.0773080971999998e-06j), + (2, 3): (5.74-1.48303669108j), + (2, 4): (3.26+0j), + 'Li': (-1.9-0.019605116579999998j), + (3, 6): (2-0.26140155439999996j), + (3, 7): (-2.22-1.2625138904e-05j), + 'Be': (7.79-2.1134593759999998e-06j), + (4, 9): (7.79-2.1134593759999998e-06j), + 'B': (5.3-0.21329254492j), + (5, 10): (-0.2-1.0664627246j), + (5, 11): (6.65-1.5294771799999997e-06j), + 'C': (6.6484-9.7330366e-07j), + (6, 12): (6.6535-9.816462628e-07j), + (6, 13): (6.19-3.8097886119999995e-07j), + 'N': (9.36-0.0005283648439999999j), + (7, 14): (9.37-0.0005311457116j), + (7, 15): (6.44-6.67408224e-09j), + 'O': (5.805-5.28364844e-08j), + (8, 16): (5.805-2.7808676e-08j), + (8, 17): (5.6-6.562847536e-05j), + (8, 18): (5.84-4.44938816e-08j), + 'F': (5.654-2.6696328959999997e-06j), + (9, 19): (5.654-2.6696328959999997e-06j), + 'Ne': (4.566-1.0845383639999999e-05j), + (10, 20): (4.631-1.0011123359999998e-05j), + (10, 21): (6.66-0.0001863181292j), + (10, 22): (3.87-1.2791990959999998e-05j), + 'Na': (3.63-0.0001473859828j), + (11, 23): (3.63-0.0001473859828j), + 'Mg': (5.375-1.751946588e-05j), + (12, 24): (5.49-1.3904337999999999e-05j), + (12, 25): (3.62-5.28364844e-05j), + (12, 26): (4.89-1.0622914231999998e-05j), + 'Al': (3.449-6.423804155999999e-05j), + (13, 27): (3.449-6.423804155999999e-05j), + 'Si': (4.15071-4.755283596e-05j), + (14, 28): (4.106-4.922135651999999e-05j), + (14, 29): (4.7-2.808676276e-05j), + (14, 30): (4.58-2.9755283319999997e-05j), + 'P': (5.13-4.783092271999999e-05j), + (15, 31): (5.13-4.783092271999999e-05j), + 'S': (2.847-0.0001473859828j), + (16, 32): (2.804-0.0001501668504j), + (16, 33): (4.74-0.0001501668504j), + (16, 34): (3.48-6.312569452e-05j), + (16, 36): (3-4.1713014e-05j), + 'Cl': (9.5792-0.009315906459999999j), + (17, 35): (11.7-0.012263626116j), + (17, 37): (3.08-0.00012041156707999999j), + 'Ar': (1.909-0.000187708563j), + (18, 36): (24.9-0.0014460511519999999j), + (18, 38): (3.5-0.00022246940799999998j), + (18, 40): (1.7-0.0001835372616j), + 'K': (3.67-0.000583982196j), + (19, 39): (3.79-0.000583982196j), + (19, 40): (3.1-0.0097330366j), + (19, 41): (2.69-0.00040600666959999995j), + 'Ca': (4.7-0.0001195773068j), + (20, 40): (4.78-0.00011401557159999998j), + (20, 42): (3.36-0.0001890989968j), + (20, 43): (-1.56-0.001724137912j), + (20, 44): (1.42-0.00024471634879999997j), + (20, 46): (3.55-0.00020578420239999998j), + (20, 48): (0.39-0.0003031145684j), + 'Sc': (12.1-0.0076473858999999995j), + (21, 45): (12.1-0.0076473858999999995j), + 'Ti': (-3.37-0.0016935483683999998j), + (22, 46): (4.72-0.00016407118839999998j), + (22, 47): (3.53-0.00047274749199999996j), + (22, 48): (-5.86-0.0021802001983999997j), + (22, 49): (0.98-0.000611790872j), + (22, 50): (5.88-4.977753004e-05j), + 'V': (-0.443-0.0014126807407999998j), + (23, 50): (7.6-0.0166852056j), + (23, 51): (-0.402-0.001362625124j), + 'Cr': (3.635-0.0008481646179999999j), + (24, 50): (-4.5-0.004393770808j), + (24, 52): (4.914-0.0002113459376j), + (24, 53): (-4.2-0.005033370356j), + (24, 54): (4.55-0.00010011123359999998j), + 'Mn': (-3.75-0.003698553908j), + (25, 55): (-3.75-0.003698553908j), + 'Fe': (9.45-0.0007119021055999999j), + (26, 54): (4.2-0.0006256952099999999j), + (26, 56): (10.1-0.0007202447083999999j), + (26, 57): (2.3-0.0006896551648j), + (26, 58): (15-0.00035595105279999996j), + 'Co': (2.49-0.0103392657368j), + (27, 59): (2.49-0.0103392657368j), + 'Ni': (10.3-0.0012486095524j), + (28, 58): (14.4-0.0012791990959999998j), + (28, 60): (2.8-0.0008064516039999999j), + (28, 61): (7.6-0.0006952168999999999j), + (28, 62): (-8.7-0.004032258019999999j), + (28, 64): (-0.37-0.0004226918752j), + 'Cu': (7.718-0.0010511679528j), + (29, 63): (6.477-0.0012513904199999999j), + (29, 65): (10.204-0.0006034482691999999j), + 'Zn': (5.68-0.0003086763036j), + (30, 64): (5.23-0.0002586206868j), + (30, 66): (5.98-0.0001724137912j), + (30, 67): (7.58-0.0018909899679999999j), + (30, 68): (6.04-0.000305895436j), + (30, 70): (6.9-2.5583981919999996e-05j), + 'Ga': (7.288-0.00076473859j), + (31, 69): (8.043-0.0006062291368j), + (31, 71): (6.17-0.0010038932036j), + 'Ge': (8.185-0.000611790872j), + (32, 70): (10-0.0008342602799999999j), + (32, 72): (8.51-0.00022246940799999998j), + (32, 73): (5.02-0.0041991100759999995j), + (32, 74): (7.58-0.00011123470399999999j), + (32, 76): (8.2-4.4493881599999995e-05j), + 'As': (6.58-0.0012513904199999999j), + (33, 75): (6.58-0.0012513904199999999j), + 'Se': (7.97-0.0032536150919999997j), + (34, 74): (0.8-0.014404894167999997j), + (34, 76): (12.2-0.023637374599999997j), + (34, 77): (8.25-0.01167964392j), + (34, 78): (8.24-0.0001195773068j), + (34, 80): (7.48-0.0001696329236j), + (34, 82): (6.34-1.2235817439999998e-05j), + 'Br': (6.79-0.001918798644j), + (35, 79): (6.79-0.00305895436j), + (35, 81): (6.78-0.000750834252j), + 'Kr': (7.81-0.006952168999999999j), + (36, 86): (8.07-8.342602799999999e-07j), + 'Rb': (7.08-0.0001056729688j), + (37, 85): (7.07-0.00013348164479999998j), + (37, 87): (7.27-3.3370411199999995e-05j), + 'Sr': (7.02-0.00035595105279999996j), + (38, 84): (5-0.0002419354812j), + (38, 86): (5.68-0.0002892102304j), + (38, 87): (7.41-0.00444938816j), + (38, 88): (7.16-1.612903208e-05j), + 'Y': (7.75-0.00035595105279999996j), + (39, 89): (7.75-0.00035595105279999996j), + 'Zr': (7.16-5.1446050599999995e-05j), + (40, 90): (6.5-3.0589543599999995e-06j), + (40, 91): (8.8-0.00032536150919999996j), + (40, 92): (7.5-6.117908719999999e-05j), + (40, 94): (8.3-1.3876529323999998e-05j), + (40, 96): (5.5-6.3681868039999994e-06j), + 'Nb': (7.054-0.00031979977399999995j), + (41, 93): (7.054-0.00031979977399999995j), + 'Mo': (6.715-0.0006896551648j), + (42, 92): (6.93-5.283648439999999e-06j), + (42, 94): (6.82-4.171301399999999e-06j), + (42, 95): (6.93-0.0036429365559999998j), + (42, 96): (6.22-0.00013904338j), + (42, 97): (7.26-0.0006952168999999999j), + (42, 98): (6.6-3.531701852e-05j), + (42, 100): (6.75-0.00011123470399999999j), + 'Tc': (6.8-0.005561735199999999j), + 'Ru': (7.02-0.0007119021055999999j), + 'Rh': (5.9-0.040266962848j), + (45, 103): (5.9-0.040266962848j), + 'Pd': (5.91-0.001918798644j), + (46, 102): (7.7-0.0009454949839999999j), + (46, 104): (7.7-0.000166852056j), + (46, 105): (5.5-0.005561735199999999j), + (46, 106): (6.4-8.453837503999999e-05j), + (46, 108): (4.1-0.0023637374599999998j), + (46, 110): (7.7-6.284760775999999e-05j), + 'Ag': (5.922-0.017602891907999997j), + (47, 107): (7.555-0.010456062176j), + (47, 109): (4.165-0.025305895159999998j), + 'Cd': (4.83-0.7007786351999999j), + (48, 106): (5-0.00027808676j), + (48, 108): (5.31-0.000305895436j), + (48, 110): (5.78-0.00305895436j), + (48, 111): (6.47-0.0066740822399999995j), + (48, 112): (6.34-0.000611790872j), + (48, 113): (-8-5.728587256j), + (48, 114): (7.48-9.45494984e-05j), + (48, 116): (6.26-2.0856507e-05j), + 'In': (4.065-0.053893214088j), + (49, 113): (5.39-0.0033370411199999997j), + (49, 115): (4-0.056173525519999996j), + 'Sn': (6.225-0.00017408231176j), + (50, 112): (6-0.00027808676j), + (50, 114): (6-3.170189064e-05j), + (50, 115): (6-0.0083426028j), + (50, 116): (6.1-3.89321464e-05j), + (50, 117): (6.59-0.0006395995479999999j), + (50, 118): (6.23-6.117908719999999e-05j), + (50, 119): (6.28-0.000611790872j), + (50, 120): (6.67-3.89321464e-05j), + (50, 122): (5.93-5.005561679999999e-05j), + (50, 124): (6.15-3.698553908e-05j), + 'Sb': (5.57-0.0013654059916j), + (51, 121): (5.71-0.00159899887j), + (51, 123): (5.38-0.0010567296879999998j), + 'Te': (5.68-0.001307007772j), + (52, 120): (5.3-0.0006395995479999999j), + (52, 122): (3.8-0.0009454949839999999j), + (52, 123): (-0.05-0.11624026568j), + (52, 124): (7.95-0.0018909899679999999j), + (52, 125): (5.01-0.000431034478j), + (52, 126): (5.55-0.0002892102304j), + (52, 128): (5.88-5.97886534e-05j), + (52, 130): (6.01-8.064516039999999e-05j), + 'I': (5.28-0.001710233574j), + (53, 127): (5.28-0.001710233574j), + 'Xe': (4.69-0.006646273563999999j), + 'Cs': (5.42-0.008064516039999999j), + (55, 133): (5.42-0.008064516039999999j), + 'Ba': (5.07-0.000305895436j), + (56, 130): (-3.6-0.0083426028j), + (56, 132): (7.8-0.00194660732j), + (56, 134): (5.7-0.00055617352j), + (56, 135): (4.66-0.0016129032079999998j), + (56, 136): (4.9-0.0001890989968j), + (56, 137): (6.82-0.001001112336j), + (56, 138): (4.83-7.50834252e-05j), + 'La': (8.24-0.0024944382372j), + (57, 138): (8-0.01585094532j), + (57, 139): (8.24-0.0024833147667999997j), + 'Ce': (4.84-0.00017519465879999998j), + (58, 136): (5.76-0.002030033348j), + (58, 138): (6.65-0.000305895436j), + (58, 140): (4.81-0.00015850945319999997j), + (58, 142): (4.72-0.00026418242199999995j), + 'Pr': (4.58-0.00319799774j), + (59, 141): (4.58-0.00319799774j), + 'Nd': (7.69-0.014043381379999999j), + (60, 142): (7.7-0.005200222411999999j), + (60, 143): (14-0.09371523811999999j), + (60, 144): (2.8-0.001001112336j), + (60, 145): (14-0.01167964392j), + (60, 146): (8.7-0.00038932146399999997j), + (60, 148): (5.7-0.0006952168999999999j), + (60, 150): (5.28-0.000333704112j), + 'Pm': (12.6-0.046829810384j), + 'Sm': -1.64682979272j, + (62, 144): (-3-0.00019466073199999999j), + (62, 147): (14-0.01585094532j), + (62, 148): (-3-0.000667408224j), + (62, 149): (18.7-11.701890860799999j), + (62, 150): (14-0.028921023039999997j), + (62, 152): (-5-0.05728587255999999j), + (62, 154): (8-0.002335928784j), + 'Eu': (5.3-1.2597330227999999j), + (63, 153): (8.22-0.08676306912j), + 'Gd': (9.5-13.820911972j), + (64, 152): (10-0.2043937686j), + (64, 154): (10-0.023637374599999997j), + (64, 155): (13.8-16.991101036j), + (64, 156): (6.3-0.00041713013999999997j), + (64, 157): (4-72.02447083999999j), + (64, 158): (9-0.000611790872j), + (64, 160): (9.15-0.0002141268052j), + 'Tb': (7.34-0.006507230183999999j), + (65, 159): (7.34-0.006507230183999999j), + 'Dy': (16.9-0.27641823944j), + (66, 156): (6.1-0.00917686308j), + (66, 158): (6-0.011957730679999999j), + (66, 160): (6.7-0.01557285856j), + (66, 161): (10.3-0.166852056j), + (66, 162): (-1.4-0.05394883144j), + (66, 163): (5-0.034482758239999994j), + (66, 164): (49.4-0.7897663984j), + 'Ho': (8.44-0.017992213372j), + (67, 165): (8.44-0.017992213372j), + 'Er': (7.79-0.044215794839999996j), + (68, 162): (9.01-0.005283648439999999j), + (68, 164): (7.95-0.0036151278799999996j), + (68, 166): (10.51-0.005450500496j), + (68, 167): (3.06-0.18325917483999998j), + (68, 168): (7.43-0.0007619577224j), + (68, 170): (9.61-0.0016129032079999998j), + 'Tm': (7.07-0.027808675999999997j), + (69, 169): (7.07-0.027808675999999997j), + 'Yb': (12.41-0.009677419247999999j), + (70, 168): (-4.07-0.6201334747999999j), + (70, 170): (6.8-0.0031701890639999997j), + (70, 171): (9.7-0.013515016535999999j), + (70, 172): (9.5-0.00022246940799999998j), + (70, 173): (9.56-0.004755283596j), + (70, 174): (19.2-0.019299221144j), + (70, 176): (8.7-0.0007925472659999999j), + 'Lu': (7.21-0.02057842024j), + (71, 175): (7.28-0.00583982196j), + (71, 176): (6.1-0.5742491594j), + 'Hf': (7.77-0.028948831715999997j), + (72, 174): (10.9-0.15600667236j), + (72, 176): (6.61-0.006535038859999999j), + (72, 177): (0.8-0.10372636147999999j), + (72, 178): (5.9-0.02335928784j), + (72, 179): (7.46-0.011401557159999999j), + (72, 180): (13.2-0.0036262513503999994j), + 'Ta': (6.91-0.005728587256j), + (73, 180): (7-0.15656284588j), + (73, 181): (6.91-0.0057007785799999995j), + 'W': (4.755-0.0050889877079999995j), + (74, 180): (5-0.0083426028j), + (74, 182): (7.04-0.005756395931999999j), + (74, 183): (6.59-0.0028086762759999997j), + (74, 184): (7.55-0.00047274749199999996j), + (74, 186): (-0.73-0.010539488203999999j), + 'Re': (9.2-0.024944382371999998j), + (75, 185): (9-0.03114571712j), + (75, 187): (9.3-0.021245828464j), + 'Os': (10.7-0.00444938816j), + (76, 184): (10-0.83426028j), + (76, 186): (12-0.022246940799999997j), + (76, 187): (10-0.08898776319999999j), + (76, 188): (7.8-0.001307007772j), + (76, 189): (11-0.006952168999999999j), + (76, 190): (11.4-0.0036429365559999998j), + (76, 192): (11.9-0.00055617352j), + 'Ir': (10.6-0.118186873j), + 'Pt': (9.6-0.002864293628j), + (78, 190): (9-0.042269187519999994j), + (78, 192): (9.9-0.0027808675999999996j), + (78, 194): (10.55-0.00040044493439999994j), + (78, 195): (8.91-0.0076473858999999995j), + (78, 196): (9.89-0.00020022246719999997j), + (78, 198): (7.8-0.0010177975416j), + 'Au': (7.9-0.027433258874j), + (79, 197): (7.9-0.027433258874j), + 'Hg': (12.595-0.103531700748j), + (80, 196): (30.3-0.8565072208j), + (80, 199): (16.9-0.5978865339999999j), + (80, 202): (11.002-0.0013598442563999998j), + 'Tl': (8.776-0.0009538375868j), + (81, 203): (8.51-0.0031701890639999997j), + (81, 205): (8.87-2.8921023039999995e-05j), + 'Pb': (9.401-4.755283596e-05j), + (82, 204): (10.893-0.00018075639399999999j), + (82, 206): (9.221-8.342602799999999e-06j), + (82, 207): (9.286-0.00019438264523999996j), + (82, 208): (9.494-1.334816448e-07j), + 'Bi': (8.532-9.399332487999998e-06j), + (83, 209): (8.532-9.399332487999998e-06j), + 'Ra': (10-0.0035595105279999997j), + 'Th': (10.31-0.0020494994212j), + (90, 232): (10.31-0.0020494994212j), + 'Pa': (9.1-0.05578420405599999j), + (91, 231): (9.1-0.05578420405599999j), + 'U': (8.417-0.0021051167732j), + (92, 234): (12.4-0.027836484675999997j), + (92, 235): (10.5-0.18934927488399997j), + (92, 238): (8.407-0.0007452725168j), + 'Np': (10.55-0.048915461083999995j), + 'Pu': (7.7-0.28289766094799995j), + 'Am': (8.3-0.020939933028j), + 'Cm': (9.5-0.004505005511999999j) + } diff --git a/slddb/element_table/xray_henke.py b/slddb/element_table/xray_henke.py new file mode 100644 index 0000000..8e61e66 --- /dev/null +++ b/slddb/element_table/xray_henke.py @@ -0,0 +1,13819 @@ +""" +Data downloaded from Henke tables at https://henke.lbl.gov/optical_constants/asf.html +""" +nan = float("nan") + +# flake8: noqa +# fmt: off +XRAY_SCATTERING_FACTORS = { + 'H': [ + [0.01, 0.0101617, 0.0103261, 0.0104931, 0.0106628, 0.0108353, 0.0110106, 0.0111886, 0.0113696, 0.0115535, + 0.0117404, 0.011930300000000001, 0.0121232, 0.0123193, 0.0125186, 0.012721, 0.0129268, 0.013135899999999999, + 0.0133483, 0.0135642, 0.0137836, 0.014006600000000001, 0.0142331, 0.0144633, 0.0146973, 0.014935, 0.0151765, + 0.015422, 0.0156714, 0.0159, 0.0161, 0.016182500000000002, 0.0164442, 0.0167102, 0.0169805, 0.0172551, + 0.0175342, 0.017817799999999998, 0.018106, 0.018398900000000003, 0.018696400000000002, 0.0189988, 0.0193061, + 0.0196184, 0.0199357, 0.020258199999999997, 0.020585799999999998, 0.0209188, 0.0212571, 0.0216009, 0.0219503, + 0.0223053, 0.0226661, 0.0230327, 0.0234053, 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1.8075, 1.627, 1.464, 1.3174, 1.1856, 1.067, 0.9605, 0.86554, 0.78024, 0.70343, + 0.63425, 0.57194, 0.51581, 0.46523, 0.41966, 0.37858]] + } diff --git a/slddb/importers.py b/slddb/importers.py new file mode 100644 index 0000000..a7772da --- /dev/null +++ b/slddb/importers.py @@ -0,0 +1,112 @@ +""" +Functions to create database compatible entries from other file formats. +""" +import os +import pathlib + +from .dbconfig import db_lookup +from .material import Formula, PolymerSequence + + +class Importer(dict): + """ + Base class for importing database entries. Includes checks for correctness used by all importers. + """ + + formula = None + + def __init__(self, filename, validate=True): + self.filename = filename + self.name = os.path.basename(filename).rsplit(".", 1)[0] + data = self.build_data() + if validate: + self.validate(name=self.name, formula=self.formula, **data) + dict.__init__(self, data) + + @staticmethod + def validate(**full_entry): + # check for all values of the data dictionary if the format is valid + for key, value in full_entry.items(): + if not db_lookup[key][1].validate(value): + raise ValueError(f"Can not import dataset, failed to validate value '{value}' for key '{key}'") + + def build_data(self): + raise NotImplementedError("Importer has to be subclassed with _build_data implemented.") + + def __repr__(self): + return f'MaterialData(name="{self.name}", formula={repr(self.formula)} , data={dict.__repr__(self)})' + + +class CifImporter(Importer): + suffix = "cif" + + def __init__(self, filename, validate=True, sequence=1): + self.sequence = sequence + super().__init__(filename, validate=validate) + + @staticmethod + def float_werr(value): + # Convert CIF entry that might have an uncertainty to float + return float(value.split("(")[0]) + + def build_data(self): + try: + import CifFile + except ImportError: + raise RuntimeError("You have to install PyCifRW python package to be able to import cif files") + + output = {"data_origin": "diffraction", "comments": "imported from CIF file", "physical_state": "solid"} + + cf = CifFile.ReadCif(pathlib.Path(self.filename).as_uri()) + block = cf.first_block() + + if "_chemical_formula_sum" in block: + formula = Formula(block["_chemical_formula_sum"]) + elif "_entity_poly.pdbx_seq_one_letter_code" in block: + txt = block["_entity_poly.pdbx_seq_one_letter_code"] + if type(txt) is list: + formula = PolymerSequence(txt[self.sequence - 1]) + else: + formula = PolymerSequence(txt) + output["tags"] = ["biology", "polymer"] + output["reference"] = "Protein Data Bank (PDB)" + output["ref_website"] = "https://www.rcsb.org/" + if "_citation.pdbx_database_id_DOI" in block: + output["doi"] = block["_citation.pdbx_database_id_DOI"][0] + else: + raise ValueError("Could not locate chemical formula or one letter PDB sequence") + + if "_exptl_crystal_density_diffrn" in block: + output["density"] = self.float_werr(block["_exptl_crystal_density_diffrn"]) + elif "_cell_volume" in block and "_cell_formula_units_Z" in block: + output["FU_volume"] = self.float_werr(block["_cell_volume"]) / self.float_werr( + block["_cell_formula_units_Z"] + ) # ų + elif "_entity_poly.pdbx_seq_one_letter_code" in block: + # will use database FU_volume to deduce polymer density + pass + else: + raise ValueError("No data to deduce material density") + + if "_chemical_name_mineral" in block: + self.name = block["_chemical_name_mineral"] + + if all([ii in block for ii in ["_journal_name_full", "_journal_volume", "_journal_year", "_publ_author_name"]]): + authors = ", ".join(block["_publ_author_name"]) + journal = block["_journal_name_full"] + volume = block["_journal_volume"] + year = block["_journal_year"] + if "_journal_page_first" in block: + page = block["_journal_page_first"] + else: + page = "-" + output["reference"] = f"{authors}; {journal}, {volume}, p. {page} ({year})".replace("\n", " ") + + if "_journal_paper_doi" in block: + output["doi"] = "https://doi.org/" + block["_journal_paper_doi"] + + self.formula = formula + return output + + +importers = [CifImporter] diff --git a/slddb/material.py b/slddb/material.py new file mode 100644 index 0000000..f449325 --- /dev/null +++ b/slddb/material.py @@ -0,0 +1,452 @@ +""" +Class to hold information for one material and allow calculation +of x-ray and neutron SLDs for different applications. +""" + +from numpy import array, pi + +from .chemical_formula import Formula +from .constants import (Cu_kalpha, E_to_lambda, Mo_kalpha, dens_D2O, dens_H2O, fm2angstrom, muB, r_e, r_e_angstrom, + rho_of_M, u2g) +from .element_table import get_element + +SUBSCRIPT_DIGITS = "₀₁₂₃₄₅₆₇₈₉" + + +class PolymerSequence(str): + """ + Used to represent a chain of amino acids. Currently, no checking + is done and this is just a string containing the appropriate letters. + """ + + +class Material: + """ + Units used: + b: fm + fu_volume: ų + fu_dens: 1/ų + dens: g/cm³ + roh_n: Å^{-2} + roh_m: Å^{-2} + mu: muB/FU + M: kA/m = emu/cm³ + """ + + def __init__( + self, + elements, + dens=None, + fu_volume=None, + rho_n=None, + mu=0.0, + xsld=None, + xE=None, + fu_dens=None, + M=None, + ID=None, + name=None, + extra_data=None, + ): + if type(elements) is str: + elements = Formula(elements) + if type(elements) is Formula: + elements = [(get_element(element), amount) for element, amount in elements] + self.elements = elements + # generate formula unit density using different priority of possible inputs + if fu_volume is not None: + if dens is not None or fu_dens is not None: + raise ValueError("fu_volume can't be supplied together with a density value") + self.fu_dens = 1.0 / fu_volume + elif dens is not None: + if fu_dens is not None: + raise ValueError("dens and fu_dens can't be provided at the same time") + self.fu_dens = dens / self.fu_mass / u2g * 1e-24 + elif fu_dens is not None: + self.fu_dens = fu_dens + elif rho_n is not None: + self.fu_dens = abs(rho_n / self.fu_b) / fm2angstrom + elif xsld is not None and xE is not None: + self.fu_dens = abs(xsld / self.f_of_E(xE)) * (1.0 / r_e_angstrom) + else: + raise ValueError("Need to provide means to calculate density, {dens, fu_volume, rho_n, xsld+xE}") + if M is not None: + if mu != 0.0: + raise ValueError("M and mu can't be provided at the same time") + self.M = M + else: + self.mu = mu + self.ID = ID + self.name = name + self.extra_data = extra_data or {} + + @property + def fu_volume(self): + return 1.0 / self.fu_dens + + @property + def rho_n(self): + return self.fu_b * self.fu_dens * fm2angstrom # Å^-1 + + @property + def rho_m(self): + return self.M * rho_of_M + + @property + def M(self): + return self.mu * muB * self.fu_dens + + @M.setter + def M(self, value): + self.mu = value / self.fu_dens / muB + + def f_of_E(self, E=Cu_kalpha): + f = 0.0 + for element, number in self.elements: + f += number * element.f_of_E(E) + return f + + def rho_of_E(self, E): + if E == "Cu": + E = Cu_kalpha + elif E == "Mo": + E = Mo_kalpha + f = self.f_of_E(E) + return f * r_e * self.fu_dens * fm2angstrom # Å^-2 + + def delta_of_E(self, E): + rho = self.rho_of_E(E) + lamda = E_to_lambda / E + return lamda ** 2 / 2.0 / pi * rho.real + + def beta_of_E(self, E): + rho = self.rho_of_E(E) + lamda = E_to_lambda / E + return -(lamda ** 2) / 2.0 / pi * rho.imag + + def mu_of_E(self, E): + rho = self.rho_of_E(E) + lamda = E_to_lambda / E + return -lamda * 2.0 * rho.imag + + def rho_vs_E(self): + # generate full energy range data for E,SLD + E = self.elements[0][0].E + for element, number in self.elements: + E = E[(E >= element.E.min()) & (E <= element.E.max())] + rho = array([self.rho_of_E(Ei) for Ei in E]) + return E, rho + + def delta_vs_E(self): + E, rho = self.rho_vs_E() + lamda = E_to_lambda / E + return E, lamda ** 2 / 2.0 / pi * rho.real + + def beta_vs_E(self): + E, rho = self.rho_vs_E() + lamda = E_to_lambda / E + return E, -(lamda ** 2) / 2.0 / pi * rho.imag + + def mu_vs_E(self): + E, rho = self.rho_vs_E() + lamda = E_to_lambda / E + return E, -lamda * 2.0 * rho.imag + + @property + def dens(self): + return self.fu_mass * u2g * self.fu_dens * 1e24 # g/cm³ + + @property + def fu_mass(self): + m = 0.0 + for element, number in self.elements: + if element.mass is None: + raise ValueError(f"No mass known for element {element}") + m += number * element.mass + return m + + @property + def fu_b(self): + b = 0.0 + for element, number in self.elements: + b += number * element.b + return b + + @property + def has_ndata(self): + return any([element.has_ndata for element, number in self.elements]) + + def b_of_L(self, Li): + b = 0.0 + for element, number in self.elements: + b += number * element.b_of_L(Li) + return b + + def rho_n_of_L(self, Li): + return self.b_of_L(Li) * self.fu_dens * fm2angstrom + + def b_vs_L(self): + # generate full energy range data for Lambda,SLD + if not self.has_ndata: + # no energy dependent cross-sections + b0 = self.fu_b + return array([0.05, 50.0]), array([b0, b0]) + + L = [el for el, n in self.elements if el.has_ndata][0].Lamda + b = array([self.b_of_L(Li) for Li in L]) + return L, b + + def rho_n_vs_L(self): + L, b = self.b_vs_L() + return L, b * self.fu_dens * fm2angstrom + + @property + def formula(self): + output = "" + for element, number in self.elements: + output += element.symbol + str(number) + return Formula(output) + + @staticmethod + def convert_subscript(number): + if number == 1.0: + return "" + nstr = str(number) + out = "" + for digit in nstr: + if digit == ".": + if number.is_integer(): + break + out += "." + else: + out += SUBSCRIPT_DIGITS[int(digit)] + return out + + @property + def deuterated(self): + # returns a copy of this material with all hydrogens replaced by deuterium but same fu_volume + dformula = Formula(self.formula) + if "H" in dformula: + Hidx = dformula.index("H") + dformula[Hidx] = ("D", dformula[Hidx][1]) + if "Hx" in dformula: + Hidx = dformula.index("Hx") + dformula[Hidx] = ("D", dformula[Hidx][1]) + dformula.merge_same() + if self.name is None: + dname = None + else: + dname = "d" + self.name + return Material(dformula, fu_dens=self.fu_dens, name=dname, extra_data=self.extra_data) + + def deuterate(self, fraction): + """ + Return a partially deuterated molecule with fraction of D instead of H. + """ + fh = self.formula + fd = self.deuterated.formula + return Material((1.0 - fraction) * fh + fraction * fd, fu_dens=self.fu_dens, extra_data=self.extra_data) + + @property + def edeuterated(self): + # returns a copy of this material with all non-exchangable hydrogens replaced by deuterium but same fu_volume + dformula = Formula(self.formula) + if "H" in dformula: + Hidx = dformula.index("H") + dformula[Hidx] = ("D", dformula[Hidx][1]) + dformula.merge_same() + if self.name is None: + dname = None + else: + dname = "d" + self.name + return Material(dformula, fu_dens=self.fu_dens, name=dname, extra_data=self.extra_data) + + @property + def exchanged(self): + # returns a copy of this material with all Hx replaced by deuterium but same fu_volume + eformula = Formula(self.formula) + if "Hx" in eformula: + Hidx = eformula.index("Hx") + eformula[Hidx] = ("D", eformula[Hidx][1]) + eformula.merge_same() + if self.name is None: + dname = None + else: + dname = "e" + self.name + return Material(eformula, fu_dens=self.fu_dens, name=dname, extra_data=self.extra_data) + + @property + def not_exchanged(self): + # returns a copy of this material with all Hx replaced by normal hydrogen but same fu_volume + eformula = Formula(self.formula) + if "Hx" in eformula: + Hidx = eformula.index("Hx") + eformula[Hidx] = ("H", eformula[Hidx][1]) + eformula.merge_same() + if self.name is None: + dname = None + else: + dname = "e" + self.name + return Material(eformula, fu_dens=self.fu_dens, name=dname, extra_data=self.extra_data) + + def exchange(self, D_fraction, D2O_fraction, exchange=0.9): + """ + Return a partially deuterated modlecule within H2O/D2O solution given amount of exchange. + """ + # fractionally deuterated molecule without Hx + hd = (1.0 - D_fraction) * self.not_exchanged.formula + D_fraction * self.deuterated.formula + # fully exchanged molecule + exchange_diff = self.exchanged.formula - self.not_exchanged.formula + exh2o = hd - D_fraction * exchange_diff + exd2o = hd - (D_fraction - 1.0) * exchange_diff + # partial exchanged molecule + in_h2o = (1.0 - exchange) * hd + exchange * exh2o + in_d2o = (1.0 - exchange) * hd + exchange * exd2o + res_formula = (1.0 - D2O_fraction) * in_h2o + D2O_fraction * in_d2o + res_formula.merge_same() + return Material(res_formula, fu_volume=self.fu_volume) + + @property + def match_point(self): + # return the fraction of H2O required to match the material contrast + rh2o = H2O.rho_n.real + rd2o = D2O.rho_n.real + rh = self.exchange(0.0, 0.0).rho_n.real + rd = self.exchange(0.0, 1.0).rho_n.real + mp = (rh2o - rh) / (rd + rh2o - rh - rd2o) + return mp + + def match_exchange(self, D_fraction=0.0, exchange=0.9): + # return the D2O match point for a given deuteration and exchange fraction + rh2o = H2O.rho_n.real + rd2o = D2O.rho_n.real + rh = self.exchange(D_fraction, 0.0, exchange=exchange).rho_n.real + rd = self.exchange(D_fraction, 1.0, exchange=exchange).rho_n.real + mp = (rh2o - rh) / (rd + rh2o - rh - rd2o) + return mp + + def export(self, xray_units="sld"): + """ + Export material data to dictionary. + + xray_units: one of "edens", "n_db" or "sld" + """ + if xray_units not in ["sld", "edens", "n_db"]: + raise ValueError(f'Not a valid xray unit {xray_units}, use "edens", "n_db" or "sld"') + out = {"ID": self.ID} + out.update(self.extra_data) + out["name"] = self.name + out["formula"] = str(self.formula) + out["density"] = self.dens + out["fu_dens"] = self.fu_dens + out["fu_volume"] = self.fu_volume + out["fu_mass"] = self.fu_mass + out["fu_b"] = repr(self.fu_b) + out["rho_n"] = repr(self.rho_n) + out["rho_n_mag"] = self.rho_m + if self.has_ndata: + L, rho_n = self.rho_n_vs_L() + out["neutron_lambda"] = L.tolist() + out["neutron_rho_real"] = rho_n.real.tolist() + out["neutron_rho_imag"] = rho_n.imag.tolist() + out["d2o_match_point"] = 100.0 * self.match_point + out["mu"] = self.mu + out["M"] = self.M + if xray_units == "n_db": + out["delta_Cu_kalpha"] = self.delta_of_E(Cu_kalpha) + out["beta_Cu_kalpha"] = self.beta_of_E(Cu_kalpha) + out["delta_Mo_kalpha"] = self.delta_of_E(Mo_kalpha) + out["beta_Mo_kalpha"] = self.beta_of_E(Mo_kalpha) + E, delta = self.delta_vs_E() + E, beta = self.beta_vs_E() + out["xray_E"] = E.tolist() + out["xray_delta"] = delta.tolist() + out["xray_beta"] = beta.tolist() + else: + if xray_units == "edens": + factor = 1.0e5 / r_e + else: + factor = 1.0 + out["rho_Cu_kalpha"] = repr(factor * self.rho_of_E(Cu_kalpha)) + out["rho_Mo_kalpha"] = repr(factor * self.rho_of_E(Mo_kalpha)) + E, rho = self.rho_vs_E() + out["xray_E"] = E.tolist() + out["xray_real"] = (factor * rho).real.tolist() + out["xray_imag"] = (factor * rho).imag.tolist() + out["units"] = { + "density": "g/cm**3", + "fu_dens": "1/angstrom**3", + "fu_volume": "angstrom**3", + "fu_mass": "u", + "fu_b": "fm", + "rho_n": "1/angstrom**2", + "rho_n_mag": "1/angstrom**2", + "mu": "muB", + "M": "emu/cm**3", + "xray_E": "keV", + } + if xray_units == "n_db": + out["units"]["xray_values"] = "1" + elif xray_units == "edens": + out["units"]["xray_values"] = "r_e/angstrom**3" + else: + out["units"]["xray_values"] = "1/angstrom**2" + if self.has_ndata: + out["units"]["neutron_lambda"] = "angstrom" + out["units"]["neutron_values"] = "1/angstrom**2" + return out + + def __add__(self, other): + # add two materials by adding the chemical formula and FU_volume of each element. + if not isinstance(other, Material): + raise ValueError("Can only combine two Material instances.") + fout = dict(self.elements) + for ele, number in other.elements: + if ele in fout: + fout[ele] += number + else: + fout[ele] = number + fout = list(fout.items()) + Vout = self.fu_volume + other.fu_volume + mout = self.mu + other.mu + return Material(fout, fu_volume=Vout, mu=mout) + + def __mul__(self, other): + """ + Calculate a multiple of this material, mostly useful when combining + different components. The SLD should stay the same as the formula + as well as the FU_volume are multiplied with the same amount. + """ + if type(other) in [int, float]: + if other <= 0: + raise ValueError("Can only multiply material with positive number") + fout = [(ele, number * other) for ele, number in self.elements] + return Material(fout, fu_volume=self.fu_volume * other, mu=self.mu * other) + else: + raise ValueError("Can only multiply material by scalar") + + def __rmul__(self, other): + return self.__mul__(other) + + def __str__(self): + output = "" + for element, number in self.elements: + nstr = self.convert_subscript(number) + output += element.symbol + nstr + return output + + def __repr__(self): + output = "" + if self.name: + output += f"{self.name}=" + output += "Material(" + output += str([(ei.symbol, num) for ei, num in self.elements]) + output += f", fu_volume={self.fu_volume}" + if self.ID: + output += f", ID={self.ID}" + output += ")" + return output + + +H2O = Material(Formula("H2O"), dens=dens_H2O) +D2O = Material(Formula("D2O"), dens=dens_D2O) diff --git a/slddb/tests/__init__.py b/slddb/tests/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/slddb/tests/test_converters.py b/slddb/tests/test_converters.py new file mode 100644 index 0000000..61d65e5 --- /dev/null +++ b/slddb/tests/test_converters.py @@ -0,0 +1,258 @@ +import json +import unittest + +from datetime import datetime + +from numpy import array, ndarray, testing + +from slddb.converters import (CArray, CComplex, CDate, Cdoi, CFormula, CLimited, CMultiSelect, Converter, + CSelect, CType, CUrl) +from slddb.material import Formula + + +class TestConverter(unittest.TestCase): + def test_int(self): + conv = CType(int, int) + self.assertEqual(14, conv.revert(conv.convert(14))) + self.assertEqual(conv.sql_type, "INT") + + self.assertTrue(type(conv.convert("13")) is int) + self.assertTrue(type(conv.revert(13)) is int) + + with self.assertRaises(ValueError): + conv.convert("13.4") + with self.assertRaises(ValueError): + conv.revert("13") + + def test_float(self): + conv = CType(float, float) + self.assertEqual(14.5, conv.revert(conv.convert(14.5))) + self.assertEqual(conv.sql_type, "REAL") + + self.assertTrue(type(conv.convert("13.5")) is float) + self.assertTrue(type(conv.revert(13.5)) is float) + + with self.assertRaises(ValueError): + conv.convert("13a") + with self.assertRaises(ValueError): + conv.revert("13.5") + + def test_complex(self): + conv = CComplex() + self.assertEqual(14.5 + 3j, conv.revert(conv.convert(14.5 + 3j))) + + with self.assertRaises(ValueError): + conv.convert("13a") + with self.assertRaises(TypeError): + conv.convert(b"abc") + with self.assertRaises(ValueError): + conv.revert(b"13.5") + with self.assertRaises(TypeError): + conv.revert("13.5") + + def test_str(self): + conv = CType(str, str) + self.assertEqual("abc", conv.revert(conv.convert("abc"))) + self.assertEqual(conv.sql_type, "TEXT") + + self.assertTrue(type(conv.convert("13")) is str) + self.assertTrue(type(conv.revert("13")) is str) + + with self.assertRaises(ValueError): + conv.revert(b"abc") + with self.assertRaises(ValueError): + conv.revert(14) + + def test_bytes(self): + conv = CType(bytes, bytes) + self.assertEqual(b"abc", conv.revert(conv.convert(b"abc"))) + self.assertEqual(conv.sql_type, "BLOB") + + self.assertTrue(type(conv.convert(b"13")) is bytes) + self.assertTrue(type(conv.revert(b"13")) is bytes) + + with self.assertRaises(ValueError): + conv.revert("abc") + with self.assertRaises(ValueError): + conv.revert(14) + + def test_formula(self): + conv = CFormula() + start_formula = Formula("Fe2O3") + self.assertEqual(str(start_formula), conv.revert(conv.convert(str(start_formula)))) + self.assertEqual(str(start_formula), conv.revert(conv.convert(start_formula))) + with self.assertRaises(ValueError): + conv.convert("z1o") + + def test_url(self): + conv = CUrl() + self.assertEqual("http://www.abc.de", conv.revert(conv.convert("http://www.abc.de"))) + self.assertEqual("https://www.abc.de", conv.revert(conv.convert("https://www.abc.de"))) + self.assertEqual(conv.sql_type, "TEXT") + + self.assertTrue(type(conv.convert("http://www.abc.de")) is str) + self.assertTrue(type(conv.revert("http://www.abc.de")) is str) + + with self.assertRaises(ValueError): + conv.convert("abc") + with self.assertRaises(ValueError): + conv.revert(14) + with self.assertRaises(ValueError): + conv.convert("https://abc") + with self.assertRaises(ValueError): + conv.convert("ftp://www.abc.de") + with self.assertRaises(ValueError): + conv.convert("ssh://www.abc.de") + with self.assertRaises(ValueError): + conv.revert(b"abc") + + def test_doi(self): + conv = Cdoi() + self.assertEqual( + "https://doi.org/10.1107/S2052520616017935", conv.revert(conv.convert("10.1107/S2052520616017935")) + ) + self.assertEqual( + "https://doi.org/10.1107/S2052520616017935", + conv.revert(conv.convert("https://doi.org/10.1107/S2052520616017935")), + ) + self.assertEqual(conv.sql_type, "TEXT") + + self.assertTrue(type(conv.convert("https://doi.org/10.1107/S2052520616017935")) is str) + + with self.assertRaises(ValueError): + conv.convert("http://doi.org/10.1107/S2052520616017935") + with self.assertRaises(ValueError): + conv.convert("ftp://www.abc.de") + with self.assertRaises(ValueError): + conv.convert("https://www.abc.de") + + def test_date(self): + conv = CDate() + now = datetime.now() + # round off the sub-seconds + now = datetime.strptime(now.strftime("%Y-%m-%d %H:%M:%S"), "%Y-%m-%d %H:%M:%S") + self.assertEqual(now, conv.revert(conv.convert(now))) + self.assertEqual(now, conv.revert(conv.convert(now.strftime("%Y-%m-%d %H:%M:%S")))) + + def test_select(self): + conv = CSelect(["o1", "o2", "o3"]) + + self.assertEqual("o1", conv.revert(conv.convert("o1"))) + with self.assertRaises(ValueError): + conv.convert("o4") + + def test_multiselect(self): + conv = CMultiSelect(["o1", "o2", "o3"]) + + self.assertEqual(["o1"], conv.revert(conv.convert(["o1"]))) + self.assertEqual(["o2", "o1"], conv.revert(conv.convert(["o2", "o1"]))) + with self.assertRaises(ValueError): + conv.convert(["o4"]) + + def test_non_sqtype(self): + with self.assertRaises(TypeError): + CType(str, array) + + def test_limited_float(self): + conv = CLimited(float, float, -3.0, 5.4) + self.assertEqual(3.5, conv.revert(conv.convert(3.5))) + self.assertEqual(conv.sql_type, "REAL") + + self.assertTrue(type(conv.convert("3.5")) is float) + self.assertTrue(type(conv.revert(3.5)) is float) + + with self.assertRaises(ValueError): + conv.convert("13a") + with self.assertRaises(ValueError): + conv.revert("13.5") + self.assertTrue(conv.validate(-3.0)) + self.assertTrue(conv.validate(5.4)) + self.assertFalse(conv.validate(-3.1)) + self.assertFalse(conv.validate(5.5)) + + def test_array_general(self): + conv = CArray() + a = array([1, 2, 4, 5, 6]) + b = array([[1, 2], [3, 4]]) + + self.assertTrue(type(conv.revert(conv.convert(a))) is ndarray) + + testing.assert_array_equal(a, conv.revert(conv.convert(a))) + testing.assert_array_equal(b, conv.revert(conv.convert(b))) + + self.assertIsNone(conv.revert(None)) + with self.assertRaises(TypeError): + conv.revert(conv.convert(a).decode("ascii")) + + def test_array_dimension(self): + conv = CArray(ndim=1) + a = array([1, 2, 4, 5, 6]) + testing.assert_array_equal(a, conv.revert(conv.convert(a))) + + with self.assertRaises(ValueError): + b = array([[1, 2], [3, 4]]) + conv.revert(conv.convert(b)) + + def test_array_shape(self): + conv = CArray(shape=(2, 2)) + + with self.assertRaises(ValueError): + a = array([1, 2, 4, 5, 6]) + conv.convert(a) + with self.assertRaises(ValueError): + a = array([[1, 2, 4], [5, 6, 7]]) + conv.convert(a) + + b = array([[1, 2], [3, 4]]) + testing.assert_array_equal(b, conv.revert(conv.convert(b))) + + def test_class(self): + class Test(Converter): + def __init__(self): + pass + + with self.assertRaises(TypeError): + Test() + + def test_validate(self): + conv = CType(float, float) + self.assertTrue(conv.validate(13.4)) + self.assertFalse(conv.validate("abc")) + + conv = CLimited(float, float, -3.0, 5.4) + self.assertFalse(conv.validate(-4.0)) + self.assertFalse(conv.validate("abc")) + + def test_serialize(self): + conv = CType(float, float) + json.dumps(conv.revert_serializable(2.3)) + + conv = CDate() + now = datetime.now() + # round off the sub-seconds + now = now.strftime("%Y-%m-%d %H:%M:%S") + json.dumps(conv.revert_serializable(now)) + + conv = CComplex() + json.dumps(conv.revert_serializable(None)) + json.dumps(conv.revert_serializable(conv.convert(14.5 + 3j))) + + conv = CArray() + a = array([1, 2, 4, 5, 6]) + c = array([1, 2, 4, 5, 6], dtype=complex) + json.dumps(conv.revert_serializable(None)) + json.dumps(conv.revert_serializable(conv.convert(a))) + json.dumps(conv.revert_serializable(conv.convert(c))) + + def test_html(self): + for conv in [ + CType(float, float), + CFormula(), + CLimited(float, float, 0.0, 3.4), + CComplex(), + CSelect(["abc", "def", "ghi"]), + CMultiSelect(["abc", "def", "ghi"]), + CDate(), + CUrl(), + ]: + conv.html_input("abc", "def") diff --git a/slddb/tests/test_data/1011267.cif b/slddb/tests/test_data/1011267.cif new file mode 100644 index 0000000..81bb3c9 --- /dev/null +++ b/slddb/tests/test_data/1011267.cif @@ -0,0 +1,87 @@ +#------------------------------------------------------------------------------ +#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $ +#$Revision: 201954 $ +#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011267.cif $ +#------------------------------------------------------------------------------ +# +# This file is available in the Crystallography Open Database (COD), +# http://www.crystallography.net/ +# +# All data on this site have been placed in the public domain by the +# contributors. +# +data_1011267 +loop_ +_publ_author_name +'Zachariasen, W H' +_publ_section_title +; +Untersuchungen ueber die Kristallstruktur von Sesquioxyden und +Verbindungen ABO3 +; +_journal_coden_ASTM SUNVAQ +_journal_name_full +; +Skrifter utgitt av det Norske Videnskaps-Akademi i Oslo 1: Matematisk- +Naturvidenskapelig Klasse +; +_journal_page_first 1 +_journal_page_last 165 +_journal_volume 1928 +_journal_year 1928 +_chemical_formula_structural 'Fe2 O3' +_chemical_formula_sum 'Fe2 O3' +_chemical_name_mineral Hematite +_chemical_name_systematic 'Iron(III) oxide' +_space_group_IT_number 167 +_symmetry_cell_setting trigonal +_symmetry_space_group_name_Hall '-P 3* 2n' +_symmetry_space_group_name_H-M 'R -3 c :R' +_cell_angle_alpha 55.23(13) +_cell_angle_beta 55.23(13) +_cell_angle_gamma 55.23(13) +_cell_formula_units_Z 2 +_cell_length_a 5.431(20) +_cell_length_b 5.431(20) +_cell_length_c 5.431(20) +_cell_volume 100.7 +_exptl_crystal_density_meas 5.26 +_cod_original_sg_symbol_H-M 'R -3 c R' +_cod_database_code 1011267 +loop_ +_symmetry_equiv_pos_as_xyz +x,y,z +y,z,x +z,x,y +-x,-y,-z +-y,-z,-x +-z,-x,-y +1/2+y,1/2+x,1/2+z +1/2+z,1/2+y,1/2+x +1/2+x,1/2+z,1/2+y +1/2-y,1/2-x,1/2-z +1/2-z,1/2-y,1/2-x +1/2-x,1/2-z,1/2-y +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_symmetry_multiplicity +_atom_site_Wyckoff_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_occupancy +_atom_site_attached_hydrogens +_atom_site_calc_flag +Fe1 Fe3+ 4 c 0.100(1) 0.100(1) 0.100(1) 1. 0 d +O1 O2- 6 e -0.3 0.8 0.25 1. 0 d +loop_ +_atom_type_symbol +_atom_type_oxidation_number +Fe3+ 3.000 +O2- -2.000 +loop_ +_cod_related_entry_id +_cod_related_entry_code +_cod_related_entry_database +1 14147 ChemSpider diff --git a/slddb/tests/test_data/2300202.cif b/slddb/tests/test_data/2300202.cif new file mode 100644 index 0000000..21c0035 --- /dev/null +++ b/slddb/tests/test_data/2300202.cif @@ -0,0 +1,199 @@ +#------------------------------------------------------------------------------ +#$Date: 2017-10-13 13:16:50 +0300 (Fri, 13 Oct 2017) $ +#$Revision: 201980 $ +#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/02/2300202.cif $ +#------------------------------------------------------------------------------ +# +# This file is available in the Crystallography Open Database (COD), +# http://www.crystallography.net/. The original data for this entry +# were provided by IUCr Journals, http://journals.iucr.org/. +# +# The file may be used within the scientific community so long as +# proper attribution is given to the journal article from which the +# data were obtained. +# +data_2300202 +loop_ +_publ_author_name +'Wood, Ian G.' +'Vo\x}Fe~x~)O: determination of the + Anderson--Gr\"uneisen parameter by time-of-flight neutron powder + diffraction at simultaneous high pressures and temperatures +; +_journal_issue 5 +_journal_name_full 'Journal of Applied Crystallography' +_journal_page_first 886 +_journal_page_last 896 +_journal_paper_doi 10.1107/S0021889808025417 +_journal_volume 41 +_journal_year 2008 +_chemical_formula_sum Fe +_chemical_formula_weight 55.85 +_chemical_name_systematic ' ?' +_space_group_IT_number 229 +_symmetry_cell_setting cubic +_symmetry_space_group_name_Hall '-I 4 2 3' +_symmetry_space_group_name_H-M 'I m -3 m' +_cell_angle_alpha 90.0 +_cell_angle_beta 90.0 +_cell_angle_gamma 90.0 +_cell_formula_units_Z 2 +_cell_length_a 2.8274(4) +_cell_length_b 2.8274 +_cell_length_c 2.8274 +_cell_volume 22.603(3) +_cod_data_source_file ks5172.cif +_cod_data_source_block PRL47388_ZRO2_phase_2 +_cod_original_cell_volume 22.60376 +_cod_original_sg_symbol_H-M 'I m 3 m' +_cod_database_code 2300202 +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 +x,+y,+z +2 +z,+x,+y +3 +y,+z,+x +4 +x,+y,-z +5 -z,+x,+y +6 +y,-z,+x +7 -z,+x,-y +8 -y,-z,+x +9 +y,-z,-x +10 -x,+y,-z +11 -z,-x,+y +12 +x,-y,-z +13 +y,+x,+z +14 +z,+y,+x +15 +x,+z,+y +16 +y,+x,-z +17 -z,+y,+x +18 +x,-z,+y +19 -z,+y,-x +20 -x,-z,+y +21 +x,-z,-y +22 -y,+x,-z +23 -z,-y,+x +24 +y,-x,-z +-1 -x,-y,-z +-2 -z,-x,-y +-3 -y,-z,-x +-4 -x,-y,+z +-5 +z,-x,-y +-6 -y,+z,-x +-7 +z,-x,+y +-8 +y,+z,-x +-9 -y,+z,+x +-10 +x,-y,+z +-11 +z,+x,-y +-12 -x,+y,+z +-13 -y,-x,-z +-14 -z,-y,-x +-15 -x,-z,-y +-16 -y,-x,+z +-17 +z,-y,-x +-18 -x,+z,-y +-19 +z,-y,+x +-20 +x,+z,-y +-21 -x,+z,+y +-22 +y,-x,+z +-23 +z,+y,-x +-24 -y,+x,+z +101 +x+1/2,+y+1/2,+z+1/2 +102 +z+1/2,+x+1/2,+y+1/2 +103 +y+1/2,+z+1/2,+x+1/2 +104 +x+1/2,+y+1/2,-z+1/2 +105 -z+1/2,+x+1/2,+y+1/2 +106 +y+1/2,-z+1/2,+x+1/2 +107 -z+1/2,+x+1/2,-y+1/2 +108 -y+1/2,-z+1/2,+x+1/2 +109 +y+1/2,-z+1/2,-x+1/2 +110 -x+1/2,+y+1/2,-z+1/2 +111 -z+1/2,-x+1/2,+y+1/2 +112 +x+1/2,-y+1/2,-z+1/2 +113 +y+1/2,+x+1/2,+z+1/2 +114 +z+1/2,+y+1/2,+x+1/2 +115 +x+1/2,+z+1/2,+y+1/2 +116 +y+1/2,+x+1/2,-z+1/2 +117 -z+1/2,+y+1/2,+x+1/2 +118 +x+1/2,-z+1/2,+y+1/2 +119 -z+1/2,+y+1/2,-x+1/2 +120 -x+1/2,-z+1/2,+y+1/2 +121 +x+1/2,-z+1/2,-y+1/2 +122 -y+1/2,+x+1/2,-z+1/2 +123 -z+1/2,-y+1/2,+x+1/2 +124 +y+1/2,-x+1/2,-z+1/2 +-101 -x+1/2,-y+1/2,-z+1/2 +-102 -z+1/2,-x+1/2,-y+1/2 +-103 -y+1/2,-z+1/2,-x+1/2 +-104 -x+1/2,-y+1/2,+z+1/2 +-105 +z+1/2,-x+1/2,-y+1/2 +-106 -y+1/2,+z+1/2,-x+1/2 +-107 +z+1/2,-x+1/2,+y+1/2 +-108 +y+1/2,+z+1/2,-x+1/2 +-109 -y+1/2,+z+1/2,+x+1/2 +-110 +x+1/2,-y+1/2,+z+1/2 +-111 +z+1/2,+x+1/2,-y+1/2 +-112 -x+1/2,+y+1/2,+z+1/2 +-113 -y+1/2,-x+1/2,-z+1/2 +-114 -z+1/2,-y+1/2,-x+1/2 +-115 -x+1/2,-z+1/2,-y+1/2 +-116 -y+1/2,-x+1/2,+z+1/2 +-117 +z+1/2,-y+1/2,-x+1/2 +-118 -x+1/2,+z+1/2,-y+1/2 +-119 +z+1/2,-y+1/2,+x+1/2 +-120 +x+1/2,+z+1/2,-y+1/2 +-121 -x+1/2,+z+1/2,+y+1/2 +-122 +y+1/2,-x+1/2,+z+1/2 +-123 +z+1/2,+y+1/2,-x+1/2 +-124 -y+1/2,+x+1/2,+z+1/2 +loop_ +_atom_site_type_symbol +_atom_site_label +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_U_iso_or_equiv +_atom_site_thermal_displace_type +_atom_site_occupancy +FE FE1 0.0 0.0 0.0 0.005 Uiso 1.0 +loop_ +_atom_type_symbol +FE +loop_ +_geom_angle_atom_site_label_1 +_geom_angle_atom_site_label_2 +_geom_angle_atom_site_label_3 +_geom_angle_site_symmetry_1 +_geom_angle_site_symmetry_2 +_geom_angle_site_symmetry_3 +_geom_angle +_geom_angle_publ_flag +? ? ? ? ? ? ? ? +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +_geom_bond_distance +_geom_bond_publ_flag +? ? ? ? ? ? +loop_ +_cod_related_entry_id +_cod_related_entry_database +_cod_related_entry_code +1 ChemSpider 22368 diff --git a/slddb/tests/test_data/7lzm.cif b/slddb/tests/test_data/7lzm.cif new file mode 100644 index 0000000..9864a7a --- /dev/null +++ b/slddb/tests/test_data/7lzm.cif @@ -0,0 +1,2979 @@ +data_7LZM +# +_entry.id 7LZM +# +_audit_conform.dict_name mmcif_pdbx.dic +_audit_conform.dict_version 5.344 +_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic +# +loop_ +_database_2.database_id +_database_2.database_code +PDB 7LZM +WWPDB D_1000179927 +# +_pdbx_database_status.status_code REL +_pdbx_database_status.entry_id 7LZM +_pdbx_database_status.recvd_initial_deposition_date 1991-01-25 +_pdbx_database_status.deposit_site ? +_pdbx_database_status.process_site BNL +_pdbx_database_status.SG_entry . +_pdbx_database_status.pdb_format_compatible Y +_pdbx_database_status.status_code_mr ? +_pdbx_database_status.status_code_sf REL +_pdbx_database_status.status_code_cs ? +_pdbx_database_status.methods_development_category ? +_pdbx_database_status.status_code_nmr_data ? +# +loop_ +_audit_author.name +_audit_author.pdbx_ordinal +'Bell, J.A.' 1 +'Wilson, K.' 2 +'Zhang, X.-J.' 3 +'Faber, H.R.' 4 +'Nicholson, H.' 5 +'Matthews, B.W.' 6 +# +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 +primary 'Comparison of the crystal structure of bacteriophage T4 lysozyme at low, medium, and high ionic strengths.' Proteins 10 +10 21 1991 PSFGEY US 0887-3585 0867 ? 2062826 10.1002/prot.340100103 +2 'The Structural and Thermodynamic Consequences of Burying a Charged Residue within the Hydrophobic Core of T4 Lysozyme' +'To be Published' ? ? ? ? ? ? ? 0353 ? ? ? +3 +;The Structure of a "Hinge-Bending" T4 Lysozyme Mutant, Il3 3-> Pro +; +'To be Published' ? ? ? ? ? ? ? 0353 ? ? ? +4 +;Multiple Replacements of Leu 99 and Phe 153 within the Hydrophobic Core of T4 Lysozyme Have Different Structural and Thermodynamic Consequences +; +'To be Published' ? ? ? ? ? ? ? 0353 ? ? ? +5 +;Folding and Function of a T4 Lysozyme Containing 10 Consecutive Alanines Illustrate the Redundancy of Information in an Amino Acid Sequence +; +Proc.Natl.Acad.Sci.USA 89 3751 ? 1992 PNASA6 US 0027-8424 0040 ? ? ? +6 'Response of a Protein Structure to Cavity-Creating Mutations and its Relation to the Hydrophobic Effect' Science 255 178 +? 1992 SCIEAS US 0036-8075 0038 ? ? ? +7 'A Cavity-Containing Mutant of T4 Lysozyme is Stabilized by Buried Benzene' Nature 355 371 ? 1992 +NATUAS UK 0028-0836 0006 ? ? ? +8 +;Tolerance of T4 Lysozyme to Proline Substitutions within the Long Interdomain Alpha-Helix Illustrates the Adaptability of Proteins to Potentially Destabilizing Lesions +; +J.Biol.Chem. 267 2393 ? 1992 JBCHA3 US 0021-9258 0071 ? ? ? +9 +;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 ? ? ? +10 +;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 ? ? ? +11 '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 ? ? ? +12 '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 ? ? ? +13 '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 ? ? ? +14 +;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 ? ? ? +15 'Structural Studies of Mutants of T4 Lysozyme that Alter Hydrophobic Stabilization' J.Biol.Chem. 264 16059 +? 1989 JBCHA3 US 0021-9258 0071 ? ? ? +16 '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 ? ? ? +17 '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 ? ? ? +18 'Hydrophobic Stabilization in T4 Lysozyme Determined Directly by Multiple Substitutions of Ile 3' Nature 334 406 ? 1988 +NATUAS UK 0028-0836 0006 ? ? ? +19 'Enhanced Protein Thermostability from Designed Mutations that Interact with Alpha-Helix Dipoles' Nature 336 651 ? 1988 +NATUAS UK 0028-0836 0006 ? ? ? +20 '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 ? ? ? +21 '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 ? ? ? +22 +'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 ? ? ? +23 'Contributions of Hydrogen Bonds of Thr 157 to the Thermodynamic Stability of Phage T4 Lysozyme' Nature 330 41 ? 1987 +NATUAS UK 0028-0836 0006 ? ? ? +24 +;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 ? ? ? +25 'Structure of Bacteriophage T4 Lysozyme Refined at 1.7 Angstroms Resolution' J.Mol.Biol. 193 189 ? 1987 +JMOBAK UK 0022-2836 0070 ? ? ? +26 +;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 ? ? ? +27 'Common Precursor of Lysozymes of Hen Egg-White and Bacteriophage T4' Nature 290 334 ? 1981 NATUAS +UK 0028-0836 0006 ? ? ? +28 +;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 ? ? ? +29 'Relation between Hen Egg White Lysozyme and Bacteriophage T4 Lysozyme. Evolutionary Implications' J.Mol.Biol. 147 545 ? +1981 JMOBAK UK 0022-2836 0070 ? ? ? +30 '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 ? ? ? +31 'Atomic Coordinates for T4 Phage Lysozyme' Biochem.Biophys.Res.Commun. 75 265 ? 1977 BBRCA9 US 0006-291X 0146 ? ? ? +32 'Comparison of the Predicted and Observed Secondary Structure of T4 Phage Lysozyme' Biochim.Biophys.Acta 405 442 +? 1975 BBACAQ NE 0006-3002 0113 ? ? ? +33 'The Three Dimensional Structure of the Lysozyme from Bacteriophage T4' Proc.Natl.Acad.Sci.USA 71 4178 ? 1974 +PNASA6 US 0027-8424 0040 ? ? ? +34 'Crystallographic Data for Lysozyme from Bacteriophage T4' J.Mol.Biol. 78 575 ? 1973 JMOBAK UK +0022-2836 0070 ? ? ? +1 ? 'To be Published' ? ? ? ? ? ? ? 0353 ? ? ? +# +loop_ +_citation_author.citation_id +_citation_author.name +_citation_author.ordinal +_citation_author.identifier_ORCID +primary 'Bell, J.A.' 1 ? +primary 'Wilson, K.P.' 2 ? +primary 'Zhang, X.J.' 3 ? +primary 'Faber, H.R.' 4 ? +primary 'Nicholson, H.' 5 ? +primary 'Matthews, B.W.' 6 ? +1 'Nicholson, H.' 7 ? +1 'Becktel, W.' 8 ? +1 'Matthews, B.W.' 9 ? +2 'Daopin, S.' 10 ? +2 'Anderson, E.' 11 ? +2 'Baase, W.' 12 ? +2 'Dahlquist, F.W.' 13 ? +2 'Matthews, B.W.' 14 ? +3 'Dixon, M.M.' 15 ? +3 'Nicholson, H.' 16 ? +3 'Shewchuk, L.' 17 ? +3 'Baase, W.A.' 18 ? +3 'Matthews, B.W.' 19 ? +4 'Eriksson, A.E.' 20 ? +4 'Baase, W.A.' 21 ? +4 'Matthews, B.W.' 22 ? +5 'Heinz, D.W.' 23 ? +5 'Baase, W.A.' 24 ? +5 'Matthews, B.W.' 25 ? +6 'Eriksson, A.E.' 26 ? +6 'Baase, W.A.' 27 ? +6 'Zhang, X.-J.' 28 ? +6 'Heinz, D.W.' 29 ? +6 'Blaber, M.' 30 ? +6 'Baldwin, E.P.' 31 ? +6 'Matthews, B.W.' 32 ? +7 'Eriksson, A.E.' 33 ? +7 'Baase, W.A.' 34 ? +7 'Wozniak, J.A.' 35 ? +7 'Matthews, B.W.' 36 ? +8 'Sauer, U.H.' 37 ? +8 'Dao-Pin, S.' 38 ? +8 'Matthews, B.W.' 39 ? +9 'Dao-Pin, S.' 40 ? +9 'Soderlind, E.' 41 ? +9 'Baase, W.A.' 42 ? +9 'Wozniak, J.A.' 43 ? +9 'Sauer, U.' 44 ? +9 'Matthews, B.W.' 45 ? +10 'Nicholson, H.' 46 ? +10 'Anderson, D.E.' 47 ? +10 'Dao-Pin, S.' 48 ? +10 'Matthews, B.W.' 49 ? +11 'Daopin, S.' 50 ? +11 'Alber, T.' 51 ? +11 'Baase, W.A.' 52 ? +11 'Wozniak, J.A.' 53 ? +11 'Matthews, B.W.' 54 ? +12 'Dao-Pin, S.' 55 ? +12 'Sauer, U.' 56 ? +12 'Nicholson, H.' 57 ? +12 'Matthews, B.W.' 58 ? +13 'Zhang, X.-J.' 59 ? +13 'Baase, W.A.' 60 ? +13 'Matthews, B.W.' 61 ? +14 'Pjura, P.E.' 62 ? +14 'Matsumura, M.' 63 ? +14 'Wozniak, J.A.' 64 ? +14 'Matthews, B.W.' 65 ? +15 'Matsumura, M.' 66 ? +15 'Wozniak, J.A.' 67 ? +15 'Dao-Pin, S.' 68 ? +15 'Matthews, B.W.' 69 ? +16 'Weaver, L.H.' 70 ? +16 'Gray, T.M.' 71 ? +16 'Gruetter, M.G.' 72 ? +16 'Anderson, D.E.' 73 ? +16 'Wozniak, J.A.' 74 ? +16 'Dahlquist, F.W.' 75 ? +16 'Matthews, B.W.' 76 ? +17 'Nicholson, H.' 77 ? +17 'Soderlind, E.' 78 ? +17 'Tronrud, D.E.' 79 ? +17 'Matthews, B.W.' 80 ? +18 'Matsumura, M.' 81 ? +18 'Becktel, W.J.' 82 ? +18 'Matthews, B.W.' 83 ? +19 'Nicholson, H.' 84 ? +19 'Becktel, W.J.' 85 ? +19 'Matthews, B.W.' 86 ? +20 'Alber, T.' 87 ? +20 'Bell, J.A.' 88 ? +20 'Dao-Pin, S.' 89 ? +20 'Nicholson, H.' 90 ? +20 'Wozniak, J.A.' 91 ? +20 'Cook, S.' 92 ? +20 'Matthews, B.W.' 93 ? +21 'Matthews, B.W.' 94 ? +21 'Nicholson, H.' 95 ? +21 'Becktel, W.J.' 96 ? +22 'Gray, T.M.' 97 ? +22 'Matthews, B.W.' 98 ? +23 'Alber, T.' 99 ? +23 'Dao-Pin, S.' 100 ? +23 'Wilson, K.' 101 ? +23 'Wozniak, J.A.' 102 ? +23 'Cook, S.P.' 103 ? +23 'Matthews, B.W.' 104 ? +24 'Gruetter, M.G.' 105 ? +24 'Gray, T.M.' 106 ? +24 'Weaver, L.H.' 107 ? +24 'Alber, T.' 108 ? +24 'Wilson, K.' 109 ? +24 'Matthews, B.W.' 110 ? +25 'Weaver, L.H.' 111 ? +25 'Matthews, B.W.' 112 ? +26 'Alber, T.' 113 ? +26 'Dao-Pin, S.' 114 ? +26 'Nye, J.A.' 115 ? +26 'Muchmore, D.C.' 116 ? +26 'Matthews, B.W.' 117 ? +27 'Matthews, B.W.' 118 ? +27 'Gruetter, M.G.' 119 ? +27 'Anderson, W.F.' 120 ? +27 'Remington, S.J.' 121 ? +28 'Anderson, W.F.' 122 ? +28 'Gruetter, M.G.' 123 ? +28 'Remington, S.J.' 124 ? +28 'Weaver, L.H.' 125 ? +28 'Matthews, B.W.' 126 ? +29 'Matthews, B.W.' 127 ? +29 'Remington, S.J.' 128 ? +29 'Gruetter, M.G.' 129 ? +29 'Anderson, W.F.' 130 ? +30 'Remington, S.J.' 131 ? +30 'Anderson, W.F.' 132 ? +30 'Owen, J.' 133 ? +30 'Teneyck, L.F.' 134 ? +30 'Grainger, C.T.' 135 ? +30 'Matthews, B.W.' 136 ? +31 'Remington, S.J.' 137 ? +31 'Teneyck, L.F.' 138 ? +31 'Matthews, B.W.' 139 ? +32 'Matthews, B.W.' 140 ? +33 'Matthews, B.W.' 141 ? +33 'Remington, S.J.' 142 ? +34 'Matthews, B.W.' 143 ? +34 'Dahlquist, F.W.' 144 ? +34 'Maynard, A.Y.' 145 ? +# +_cell.entry_id 7LZM +_cell.length_a 61.000 +_cell.length_b 61.000 +_cell.length_c 97.200 +_cell.angle_alpha 90.00 +_cell.angle_beta 90.00 +_cell.angle_gamma 120.00 +_cell.Z_PDB 6 +_cell.pdbx_unique_axis ? +# +_symmetry.entry_id 7LZM +_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 +# +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' 18662.467 1 3.2.1.17 ? ? ? +2 non-polymer syn 'CHLORIDE ION' 35.453 2 ? ? ? ? +3 water nat water 18.015 137 ? ? ? ? +# +_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 +NAKLKPVYDSLDAVRRCALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDA +YKNL +; +_entity_poly.pdbx_seq_one_letter_code_can +;MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILR +NAKLKPVYDSLDAVRRCALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDA +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 PRO 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 ? +_entity_src_gen.pdbx_host_org_vector ? +_entity_src_gen.host_org_details ? +_entity_src_gen.expression_system_id ? +_entity_src_gen.plasmid_name ? +_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 7LZM +_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 +# +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 +CL non-polymer . 'CHLORIDE ION' ? 'Cl -1' 35.453 +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 7LZM +_exptl.method 'X-RAY DIFFRACTION' +_exptl.crystals_number ? +# +_exptl_crystal.id 1 +_exptl_crystal.density_meas ? +_exptl_crystal.density_Matthews 2.80 +_exptl_crystal.density_percent_sol 56.02 +_exptl_crystal.description ? +_exptl_crystal.preparation ? +# +_diffrn.id 1 +_diffrn.ambient_temp 298 +_diffrn.ambient_pressure 101 +_diffrn.ambient_temp_details ? +_diffrn.crystal_id 1 +_diffrn.pdbx_serial_crystal_experiment ? +# +_diffrn_detector.diffrn_id 1 +_diffrn_detector.detector FILM +_diffrn_detector.type 'OSCILLATION CAMERA' +_diffrn_detector.details 'Kodak No-Screen X-ray film' +_diffrn_detector.pdbx_collection_date ? +# +_diffrn_radiation.diffrn_id 1 +_diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' +_diffrn_radiation.pdbx_scattering_type x-ray +_diffrn_radiation.monochromator graphite +_diffrn_radiation.pdbx_monochromatic_or_laue_m_l M +_diffrn_radiation.pdbx_wavelength_list 1.5418 +_diffrn_radiation.wavelength_id 1 +# +_diffrn_radiation_wavelength.id 1 +_diffrn_radiation_wavelength.wavelength . +_diffrn_radiation_wavelength.wt 1.0 +# +_diffrn_source.diffrn_id 1 +_diffrn_source.source 'ROTATING ANODE' +_diffrn_source.type 'ELLIOTT GX-21' +_diffrn_source.voltage 40 +_diffrn_source.target Cu +_diffrn_source.pdbx_synchrotron_site ? +_diffrn_source.pdbx_synchrotron_beamline ? +_diffrn_source.pdbx_wavelength ? +_diffrn_source.pdbx_wavelength_list ? +# +_refine.entry_id 7LZM +_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 1.8 +_refine.ls_percent_reflns_obs ? +_refine.ls_R_factor_obs 0.1550000 +_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. THIS ENTRY DOES NOT INCLUDE +RESIDUES 163 AND 164. +; +_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.pdbx_diffrn_id 1 +_refine.pdbx_TLS_residual_ADP_flag ? +_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.pdbx_overall_phase_error ? +_refine.overall_SU_R_Cruickshank_DPI ? +_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 1292 +_refine_hist.pdbx_number_atoms_nucleic_acid 0 +_refine_hist.pdbx_number_atoms_ligand 2 +_refine_hist.number_atoms_solvent 137 +_refine_hist.number_atoms_total 1431 +_refine_hist.d_res_high 1.8 +_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 0.017 ? ? ? 'X-RAY DIFFRACTION' ? +t_angle_deg 2.46 ? ? ? '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 0.014 ? ? ? 'X-RAY DIFFRACTION' ? +t_gen_planes 0.017 ? ? ? 'X-RAY DIFFRACTION' ? +t_it ? ? ? ? 'X-RAY DIFFRACTION' ? +t_nbd ? ? ? ? 'X-RAY DIFFRACTION' ? +# +_struct.entry_id 7LZM +_struct.title +'COMPARISON OF THE CRYSTAL STRUCTURE OF BACTERIOPHAGE T4 LYSOZYME AT LOW, MEDIUM, AND HIGH IONIC STRENGTHS' +_struct.pdbx_descriptor 'LYSOZYME (E.C.3.2.1.17) (DITHIOTHREITOL)' +_struct.pdbx_model_details ? +_struct.pdbx_CASP_flag ? +_struct.pdbx_model_type_details ? +# +_struct_keywords.entry_id 7LZM +_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 2 ? +D N N 3 ? +# +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 5 ? 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 PRO A 143 ? THR A 155 ? PRO A 143 THR A 155 1 ? 13 +# +_struct_conf_type.id HELX_P +_struct_conf_type.criteria ? +_struct_conf_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 ? THR A 34 ? HIS A 31 THR A 34 +# +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 +# +loop_ +_struct_site.id +_struct_site.pdbx_evidence_code +_struct_site.pdbx_auth_asym_id +_struct_site.pdbx_auth_comp_id +_struct_site.pdbx_auth_seq_id +_struct_site.pdbx_auth_ins_code +_struct_site.pdbx_num_residues +_struct_site.details +AC1 Software A CL 173 ? 6 'BINDING SITE FOR RESIDUE CL A 173' +AC2 Software A CL 178 ? 2 'BINDING SITE FOR RESIDUE CL A 178' +# +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 LYS A 124 ? LYS A 124 . ? 4_655 ? +2 AC1 6 THR A 142 ? THR A 142 . ? 1_555 ? +3 AC1 6 ASN A 144 ? ASN A 144 . ? 1_555 ? +4 AC1 6 ARG A 145 ? ARG A 145 . ? 1_555 ? +5 AC1 6 HOH D . ? HOH A 209 . ? 1_555 ? +6 AC1 6 HOH D . ? HOH A 291 . ? 4_655 ? +7 AC2 2 LYS A 135 ? LYS A 135 . ? 1_555 ? +8 AC2 2 HOH D . ? HOH A 215 . ? 1_555 ? +# +_database_PDB_matrix.entry_id 7LZM +_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 7LZM +_atom_sites.fract_transf_matrix[1][1] 0.016393 +_atom_sites.fract_transf_matrix[1][2] 0.009465 +_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] 0.018930 +_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] 0.010289 +_atom_sites.fract_transf_vector[1] 0.00000 +_atom_sites.fract_transf_vector[2] 0.00000 +_atom_sites.fract_transf_vector[3] 0.00000 +# +_atom_sites_footnote.id 1 +_atom_sites_footnote.text +;RESIDUES 162 - 164 IN WILD-TYPE AND ALL MUTANT LYSOZYMES ARE EXTREMELY MOBILE. THUS THE COORDINATES FOR THESE RESIDUES ARE VERY UNRELIABLE. THIS ENTRY DOES NOT INCLUDE RESIDUES 163 AND 164. +; +# +loop_ +_atom_type.symbol +C +CL +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 ? 43.961 -3.124 9.018 1.00 23.68 ? 1 MET A N 1 +ATOM 2 C CA . MET A 1 1 ? 43.434 -1.797 9.088 1.00 26.39 ? 1 MET A CA 1 +ATOM 3 C C . MET A 1 1 ? 42.015 -1.925 9.601 1.00 24.50 ? 1 MET A C 1 +ATOM 4 O O . MET A 1 1 ? 41.326 -2.880 9.260 1.00 22.45 ? 1 MET A O 1 +ATOM 5 C CB . MET A 1 1 ? 43.530 -1.230 7.653 1.00 16.32 ? 1 MET A CB 1 +ATOM 6 C CG . MET A 1 1 ? 43.004 0.166 7.492 1.00 50.60 ? 1 MET A CG 1 +ATOM 7 S SD . MET A 1 1 ? 44.248 1.374 7.886 1.00 43.64 ? 1 MET A SD 1 +ATOM 8 C CE . MET A 1 1 ? 45.536 0.740 6.827 1.00 34.39 ? 1 MET A CE 1 +ATOM 9 N N . ASN A 1 2 ? 41.631 -0.987 10.457 1.00 17.28 ? 2 ASN A N 1 +ATOM 10 C CA . ASN A 1 2 ? 40.305 -0.868 11.022 1.00 11.89 ? 2 ASN A CA 1 +ATOM 11 C C . ASN A 1 2 ? 39.933 0.635 10.984 1.00 22.85 ? 2 ASN A C 1 +ATOM 12 O O . ASN A 1 2 ? 40.738 1.471 10.595 1.00 8.78 ? 2 ASN A O 1 +ATOM 13 C CB . ASN A 1 2 ? 40.235 -1.461 12.470 1.00 9.08 ? 2 ASN A CB 1 +ATOM 14 C CG . ASN A 1 2 ? 41.229 -0.836 13.398 1.00 18.96 ? 2 ASN A CG 1 +ATOM 15 O OD1 . ASN A 1 2 ? 41.182 0.358 13.615 1.00 13.39 ? 2 ASN A OD1 1 +ATOM 16 N ND2 . ASN A 1 2 ? 42.094 -1.632 14.003 1.00 13.86 ? 2 ASN A ND2 1 +ATOM 17 N N . ILE A 1 3 ? 38.729 0.976 11.418 1.00 7.43 ? 3 ILE A N 1 +ATOM 18 C CA . ILE A 1 3 ? 38.177 2.313 11.398 1.00 15.48 ? 3 ILE A CA 1 +ATOM 19 C C . ILE A 1 3 ? 39.046 3.300 12.185 1.00 21.17 ? 3 ILE A C 1 +ATOM 20 O O . ILE A 1 3 ? 39.262 4.494 11.807 1.00 13.18 ? 3 ILE A O 1 +ATOM 21 C CB . ILE A 1 3 ? 36.663 2.383 11.730 1.00 16.36 ? 3 ILE A CB 1 +ATOM 22 C CG1 . ILE A 1 3 ? 36.105 3.813 11.409 1.00 7.74 ? 3 ILE A CG1 1 +ATOM 23 C CG2 . ILE A 1 3 ? 36.452 2.025 13.218 1.00 9.19 ? 3 ILE A CG2 1 +ATOM 24 C CD1 . ILE A 1 3 ? 36.314 4.367 9.966 1.00 9.63 ? 3 ILE A CD1 1 +ATOM 25 N N . PHE A 1 4 ? 39.547 2.804 13.316 1.00 10.09 ? 4 PHE A N 1 +ATOM 26 C CA . PHE A 1 4 ? 40.431 3.626 14.156 1.00 11.60 ? 4 PHE A CA 1 +ATOM 27 C C . PHE A 1 4 ? 41.746 4.083 13.501 1.00 18.14 ? 4 PHE A C 1 +ATOM 28 O O . PHE A 1 4 ? 42.114 5.275 13.578 1.00 12.98 ? 4 PHE A O 1 +ATOM 29 C CB . PHE A 1 4 ? 40.642 3.097 15.603 1.00 10.09 ? 4 PHE A CB 1 +ATOM 30 C CG . PHE A 1 4 ? 39.356 3.032 16.446 1.00 19.62 ? 4 PHE A CG 1 +ATOM 31 C CD1 . PHE A 1 4 ? 38.574 1.879 16.408 1.00 16.95 ? 4 PHE A CD1 1 +ATOM 32 C CD2 . PHE A 1 4 ? 38.921 4.106 17.234 1.00 12.68 ? 4 PHE A CD2 1 +ATOM 33 C CE1 . PHE A 1 4 ? 37.407 1.772 17.161 1.00 17.98 ? 4 PHE A CE1 1 +ATOM 34 C CE2 . PHE A 1 4 ? 37.737 4.026 17.966 1.00 20.92 ? 4 PHE A CE2 1 +ATOM 35 C CZ . PHE A 1 4 ? 36.997 2.846 17.945 1.00 13.49 ? 4 PHE A CZ 1 +ATOM 36 N N . GLU A 1 5 ? 42.483 3.128 12.929 1.00 11.23 ? 5 GLU A N 1 +ATOM 37 C CA . GLU A 1 5 ? 43.723 3.387 12.248 1.00 13.82 ? 5 GLU A CA 1 +ATOM 38 C C . GLU A 1 5 ? 43.443 4.210 11.008 1.00 18.37 ? 5 GLU A C 1 +ATOM 39 O O . GLU A 1 5 ? 44.241 5.010 10.613 1.00 19.37 ? 5 GLU A O 1 +ATOM 40 C CB . GLU A 1 5 ? 44.314 2.061 11.766 1.00 8.72 ? 5 GLU A CB 1 +ATOM 41 C CG . GLU A 1 5 ? 44.673 1.137 12.955 1.00 16.69 ? 5 GLU A CG 1 +ATOM 42 C CD . GLU A 1 5 ? 45.200 -0.248 12.536 1.00 34.32 ? 5 GLU A CD 1 +ATOM 43 O OE1 . GLU A 1 5 ? 45.263 -0.625 11.398 1.00 45.43 ? 5 GLU A OE1 1 +ATOM 44 O OE2 . GLU A 1 5 ? 45.627 -0.993 13.520 1.00 66.97 ? 5 GLU A OE2 1 +ATOM 45 N N . MET A 1 6 ? 42.301 4.013 10.361 1.00 9.66 ? 6 MET A N 1 +ATOM 46 C CA . MET A 1 6 ? 41.987 4.759 9.143 1.00 8.27 ? 6 MET A CA 1 +ATOM 47 C C . MET A 1 6 ? 41.803 6.216 9.495 1.00 23.83 ? 6 MET A C 1 +ATOM 48 O O . MET A 1 6 ? 42.434 7.100 8.901 1.00 12.96 ? 6 MET A O 1 +ATOM 49 C CB . MET A 1 6 ? 40.663 4.303 8.560 1.00 10.61 ? 6 MET A CB 1 +ATOM 50 C CG . MET A 1 6 ? 40.317 4.829 7.166 1.00 5.89 ? 6 MET A CG 1 +ATOM 51 S SD . MET A 1 6 ? 38.494 4.599 6.873 1.00 10.75 ? 6 MET A SD 1 +ATOM 52 C CE . MET A 1 6 ? 38.370 4.687 5.060 1.00 10.54 ? 6 MET A CE 1 +ATOM 53 N N . LEU A 1 7 ? 40.907 6.463 10.454 1.00 12.92 ? 7 LEU A N 1 +ATOM 54 C CA . LEU A 1 7 ? 40.655 7.856 10.932 1.00 10.86 ? 7 LEU A CA 1 +ATOM 55 C C . LEU A 1 7 ? 41.878 8.533 11.556 1.00 16.26 ? 7 LEU A C 1 +ATOM 56 O O . LEU A 1 7 ? 42.044 9.724 11.442 1.00 15.40 ? 7 LEU A O 1 +ATOM 57 C CB . LEU A 1 7 ? 39.462 7.965 11.866 1.00 9.63 ? 7 LEU A CB 1 +ATOM 58 C CG . LEU A 1 7 ? 38.115 7.902 11.119 1.00 10.05 ? 7 LEU A CG 1 +ATOM 59 C CD1 . LEU A 1 7 ? 36.976 7.517 12.074 1.00 13.62 ? 7 LEU A CD1 1 +ATOM 60 C CD2 . LEU A 1 7 ? 37.838 9.188 10.371 1.00 14.34 ? 7 LEU A CD2 1 +ATOM 61 N N . ARG A 1 8 ? 42.716 7.773 12.254 1.00 11.94 ? 8 ARG A N 1 +ATOM 62 C CA . ARG A 1 8 ? 43.911 8.323 12.843 1.00 14.42 ? 8 ARG A CA 1 +ATOM 63 C C . ARG A 1 8 ? 44.872 8.801 11.756 1.00 19.57 ? 8 ARG A C 1 +ATOM 64 O O . ARG A 1 8 ? 45.544 9.817 11.921 1.00 18.22 ? 8 ARG A O 1 +ATOM 65 C CB . ARG A 1 8 ? 44.526 7.358 13.832 1.00 18.17 ? 8 ARG A CB 1 +ATOM 66 C CG . ARG A 1 8 ? 45.983 7.688 14.091 1.00 23.80 ? 8 ARG A CG 1 +ATOM 67 C CD . ARG A 1 8 ? 46.154 8.483 15.391 1.00 40.85 ? 8 ARG A CD 1 +ATOM 68 N NE . ARG A 1 8 ? 47.480 9.081 15.664 1.00 40.87 ? 8 ARG A NE 1 +ATOM 69 C CZ . ARG A 1 8 ? 48.266 9.815 14.845 1.00 100.00 ? 8 ARG A CZ 1 +ATOM 70 N NH1 . ARG A 1 8 ? 47.974 10.089 13.570 1.00 35.62 ? 8 ARG A NH1 1 +ATOM 71 N NH2 . ARG A 1 8 ? 49.420 10.273 15.322 1.00 65.06 ? 8 ARG A NH2 1 +ATOM 72 N N . ILE A 1 9 ? 44.864 8.157 10.594 1.00 15.73 ? 9 ILE A N 1 +ATOM 73 C CA . ILE A 1 9 ? 45.703 8.592 9.472 1.00 11.07 ? 9 ILE A CA 1 +ATOM 74 C C . ILE A 1 9 ? 45.134 9.866 8.821 1.00 37.04 ? 9 ILE A C 1 +ATOM 75 O O . ILE A 1 9 ? 45.781 10.827 8.489 1.00 16.73 ? 9 ILE A O 1 +ATOM 76 C CB . ILE A 1 9 ? 45.866 7.461 8.433 1.00 18.45 ? 9 ILE A CB 1 +ATOM 77 C CG1 . ILE A 1 9 ? 46.903 6.443 8.878 1.00 14.44 ? 9 ILE A CG1 1 +ATOM 78 C CG2 . ILE A 1 9 ? 46.158 7.923 6.976 1.00 12.02 ? 9 ILE A CG2 1 +ATOM 79 C CD1 . ILE A 1 9 ? 46.632 5.164 8.136 1.00 14.66 ? 9 ILE A CD1 1 +ATOM 80 N N . ASP A 1 10 ? 43.868 9.917 8.640 1.00 11.30 ? 10 ASP A N 1 +ATOM 81 C CA . ASP A 1 10 ? 43.210 11.089 8.011 1.00 12.08 ? 10 ASP A CA 1 +ATOM 82 C C . ASP A 1 10 ? 43.105 12.361 8.859 1.00 15.74 ? 10 ASP A C 1 +ATOM 83 O O . ASP A 1 10 ? 43.042 13.463 8.340 1.00 15.29 ? 10 ASP A O 1 +ATOM 84 C CB . ASP A 1 10 ? 41.775 10.684 7.610 1.00 8.85 ? 10 ASP A CB 1 +ATOM 85 C CG . ASP A 1 10 ? 41.788 9.864 6.349 1.00 15.24 ? 10 ASP A CG 1 +ATOM 86 O OD1 . ASP A 1 10 ? 42.655 9.980 5.526 1.00 12.32 ? 10 ASP A OD1 1 +ATOM 87 O OD2 . ASP A 1 10 ? 40.774 9.043 6.213 1.00 12.98 ? 10 ASP A OD2 1 +ATOM 88 N N . GLU A 1 11 ? 42.997 12.213 10.164 1.00 9.62 ? 11 GLU A N 1 +ATOM 89 C CA . GLU A 1 11 ? 42.802 13.340 11.040 1.00 20.63 ? 11 GLU A CA 1 +ATOM 90 C C . GLU A 1 11 ? 44.054 13.750 11.779 1.00 20.62 ? 11 GLU A C 1 +ATOM 91 O O . GLU A 1 11 ? 44.110 14.869 12.231 1.00 21.50 ? 11 GLU A O 1 +ATOM 92 C CB . GLU A 1 11 ? 41.771 13.002 12.139 1.00 10.18 ? 11 GLU A CB 1 +ATOM 93 C CG . GLU A 1 11 ? 40.463 12.616 11.523 1.00 14.59 ? 11 GLU A CG 1 +ATOM 94 C CD . GLU A 1 11 ? 39.686 13.821 11.039 1.00 17.44 ? 11 GLU A CD 1 +ATOM 95 O OE1 . GLU A 1 11 ? 40.265 14.985 11.261 1.00 22.77 ? 11 GLU A OE1 1 +ATOM 96 O OE2 . GLU A 1 11 ? 38.667 13.738 10.420 1.00 20.04 ? 11 GLU A OE2 1 +ATOM 97 N N . GLY A 1 12 ? 44.982 12.811 12.000 1.00 12.41 ? 12 GLY A N 1 +ATOM 98 C CA . GLY A 1 12 ? 46.198 13.000 12.764 1.00 17.28 ? 12 GLY A CA 1 +ATOM 99 C C . GLY A 1 12 ? 45.904 13.127 14.257 1.00 14.92 ? 12 GLY A C 1 +ATOM 100 O O . GLY A 1 12 ? 44.779 12.909 14.685 1.00 18.83 ? 12 GLY A O 1 +ATOM 101 N N . LEU A 1 13 ? 46.915 13.440 15.066 1.00 16.51 ? 13 LEU A N 1 +ATOM 102 C CA . LEU A 1 13 ? 46.686 13.640 16.493 1.00 15.20 ? 13 LEU A CA 1 +ATOM 103 C C . LEU A 1 13 ? 47.359 14.925 16.952 1.00 38.71 ? 13 LEU A C 1 +ATOM 104 O O . LEU A 1 13 ? 48.511 15.104 16.711 1.00 25.84 ? 13 LEU A O 1 +ATOM 105 C CB . LEU A 1 13 ? 47.296 12.480 17.285 1.00 27.67 ? 13 LEU A CB 1 +ATOM 106 C CG . LEU A 1 13 ? 47.368 12.632 18.822 1.00 35.31 ? 13 LEU A CG 1 +ATOM 107 C CD1 . LEU A 1 13 ? 45.996 12.919 19.405 1.00 47.26 ? 13 LEU A CD1 1 +ATOM 108 C CD2 . LEU A 1 13 ? 47.842 11.315 19.415 1.00 54.35 ? 13 LEU A CD2 1 +ATOM 109 N N . ARG A 1 14 ? 46.688 15.796 17.667 1.00 25.86 ? 14 ARG A N 1 +ATOM 110 C CA . ARG A 1 14 ? 47.255 17.038 18.201 1.00 14.98 ? 14 ARG A CA 1 +ATOM 111 C C . ARG A 1 14 ? 46.712 17.196 19.574 1.00 17.17 ? 14 ARG A C 1 +ATOM 112 O O . ARG A 1 14 ? 45.488 17.064 19.772 1.00 20.93 ? 14 ARG A O 1 +ATOM 113 C CB . ARG A 1 14 ? 46.856 18.213 17.335 1.00 16.78 ? 14 ARG A CB 1 +ATOM 114 C CG . ARG A 1 14 ? 47.425 17.954 15.934 1.00 23.43 ? 14 ARG A CG 1 +ATOM 115 C CD . ARG A 1 14 ? 47.558 19.116 14.954 1.00 32.97 ? 14 ARG A CD 1 +ATOM 116 N NE . ARG A 1 14 ? 48.413 20.195 15.433 1.00 51.43 ? 14 ARG A NE 1 +ATOM 117 C CZ . ARG A 1 14 ? 48.394 21.462 14.978 1.00 100.00 ? 14 ARG A CZ 1 +ATOM 118 N NH1 . ARG A 1 14 ? 47.561 21.872 14.018 1.00 33.96 ? 14 ARG A NH1 1 +ATOM 119 N NH2 . ARG A 1 14 ? 49.237 22.352 15.502 1.00 100.00 ? 14 ARG A NH2 1 +ATOM 120 N N . LEU A 1 15 ? 47.634 17.425 20.496 1.00 17.31 ? 15 LEU A N 1 +ATOM 121 C CA . LEU A 1 15 ? 47.337 17.546 21.891 1.00 15.74 ? 15 LEU A CA 1 +ATOM 122 C C . LEU A 1 15 ? 47.072 18.955 22.356 1.00 31.50 ? 15 LEU A C 1 +ATOM 123 O O . LEU A 1 15 ? 46.792 19.165 23.548 1.00 25.22 ? 15 LEU A O 1 +ATOM 124 C CB . LEU A 1 15 ? 48.416 16.893 22.769 1.00 17.76 ? 15 LEU A CB 1 +ATOM 125 C CG . LEU A 1 15 ? 48.670 15.429 22.469 1.00 25.57 ? 15 LEU A CG 1 +ATOM 126 C CD1 . LEU A 1 15 ? 49.709 14.963 23.460 1.00 26.28 ? 15 LEU A CD1 1 +ATOM 127 C CD2 . LEU A 1 15 ? 47.394 14.634 22.680 1.00 29.21 ? 15 LEU A CD2 1 +ATOM 128 N N . LYS A 1 16 ? 47.141 19.921 21.423 1.00 15.27 ? 16 LYS A N 1 +ATOM 129 C CA . LYS A 1 16 ? 46.873 21.349 21.779 1.00 31.20 ? 16 LYS A CA 1 +ATOM 130 C C . LYS A 1 16 ? 45.720 21.891 20.903 1.00 19.84 ? 16 LYS A C 1 +ATOM 131 O O . LYS A 1 16 ? 45.595 21.431 19.759 1.00 27.28 ? 16 LYS A O 1 +ATOM 132 C CB . LYS A 1 16 ? 48.164 22.218 21.695 1.00 30.07 ? 16 LYS A CB 1 +ATOM 133 C CG . LYS A 1 16 ? 47.950 23.709 21.923 1.00 100.00 ? 16 LYS A CG 1 +ATOM 134 C CD . LYS A 1 16 ? 48.233 24.175 23.350 1.00 100.00 ? 16 LYS A CD 1 +ATOM 135 C CE . LYS A 1 16 ? 46.962 24.566 24.104 1.00 100.00 ? 16 LYS A CE 1 +ATOM 136 N NZ . LYS A 1 16 ? 46.401 25.879 23.720 1.00 100.00 ? 16 LYS A NZ 1 +ATOM 137 N N . ILE A 1 17 ? 44.838 22.818 21.392 1.00 19.26 ? 17 ILE A N 1 +ATOM 138 C CA . ILE A 1 17 ? 43.755 23.282 20.494 1.00 12.09 ? 17 ILE A CA 1 +ATOM 139 C C . ILE A 1 17 ? 44.336 23.681 19.174 1.00 33.54 ? 17 ILE A C 1 +ATOM 140 O O . ILE A 1 17 ? 45.375 24.338 19.177 1.00 19.55 ? 17 ILE A O 1 +ATOM 141 C CB . ILE A 1 17 ? 42.955 24.467 21.042 1.00 18.32 ? 17 ILE A CB 1 +ATOM 142 C CG1 . ILE A 1 17 ? 42.275 23.923 22.305 1.00 21.96 ? 17 ILE A CG1 1 +ATOM 143 C CG2 . ILE A 1 17 ? 41.991 25.088 19.998 1.00 11.18 ? 17 ILE A CG2 1 +ATOM 144 C CD1 . ILE A 1 17 ? 41.281 24.855 22.962 1.00 19.90 ? 17 ILE A CD1 1 +ATOM 145 N N . TYR A 1 18 ? 43.698 23.341 18.063 1.00 14.30 ? 18 TYR A N 1 +ATOM 146 C CA . TYR A 1 18 ? 44.253 23.770 16.777 1.00 16.75 ? 18 TYR A CA 1 +ATOM 147 C C . TYR A 1 18 ? 43.082 24.127 15.932 1.00 18.72 ? 18 TYR A C 1 +ATOM 148 O O . TYR A 1 18 ? 41.963 23.808 16.334 1.00 21.23 ? 18 TYR A O 1 +ATOM 149 C CB . TYR A 1 18 ? 45.262 22.746 16.104 1.00 14.74 ? 18 TYR A CB 1 +ATOM 150 C CG . TYR A 1 18 ? 44.558 21.487 15.704 1.00 19.83 ? 18 TYR A CG 1 +ATOM 151 C CD1 . TYR A 1 18 ? 44.335 20.451 16.612 1.00 15.84 ? 18 TYR A CD1 1 +ATOM 152 C CD2 . TYR A 1 18 ? 44.068 21.358 14.402 1.00 19.47 ? 18 TYR A CD2 1 +ATOM 153 C CE1 . TYR A 1 18 ? 43.626 19.315 16.208 1.00 25.55 ? 18 TYR A CE1 1 +ATOM 154 C CE2 . TYR A 1 18 ? 43.327 20.239 13.995 1.00 21.67 ? 18 TYR A CE2 1 +ATOM 155 C CZ . TYR A 1 18 ? 43.071 19.231 14.922 1.00 24.85 ? 18 TYR A CZ 1 +ATOM 156 O OH . TYR A 1 18 ? 42.398 18.090 14.540 1.00 33.96 ? 18 TYR A OH 1 +ATOM 157 N N . LYS A 1 19 ? 43.303 24.741 14.775 1.00 11.45 ? 19 LYS A N 1 +ATOM 158 C CA . LYS A 1 19 ? 42.222 25.028 13.874 1.00 15.76 ? 19 LYS A CA 1 +ATOM 159 C C . LYS A 1 19 ? 42.201 23.973 12.768 1.00 39.13 ? 19 LYS A C 1 +ATOM 160 O O . LYS A 1 19 ? 43.242 23.609 12.217 1.00 22.59 ? 19 LYS A O 1 +ATOM 161 C CB . LYS A 1 19 ? 42.297 26.393 13.260 1.00 20.80 ? 19 LYS A CB 1 +ATOM 162 C CG . LYS A 1 19 ? 41.941 27.439 14.233 1.00 17.67 ? 19 LYS A CG 1 +ATOM 163 C CD . LYS A 1 19 ? 41.773 28.703 13.469 1.00 23.81 ? 19 LYS A CD 1 +ATOM 164 C CE . LYS A 1 19 ? 42.106 29.874 14.351 1.00 22.68 ? 19 LYS A CE 1 +ATOM 165 N NZ . LYS A 1 19 ? 41.701 31.175 13.793 1.00 34.27 ? 19 LYS A NZ 1 +ATOM 166 N N . ASP A 1 20 ? 40.998 23.470 12.448 1.00 21.60 ? 20 ASP A N 1 +ATOM 167 C CA . ASP A 1 20 ? 40.874 22.472 11.400 1.00 18.66 ? 20 ASP A CA 1 +ATOM 168 C C . ASP A 1 20 ? 41.005 23.078 9.988 1.00 24.85 ? 20 ASP A C 1 +ATOM 169 O O . ASP A 1 20 ? 41.216 24.266 9.822 1.00 19.88 ? 20 ASP A O 1 +ATOM 170 C CB . ASP A 1 20 ? 39.689 21.538 11.609 1.00 13.80 ? 20 ASP A CB 1 +ATOM 171 C CG . ASP A 1 20 ? 38.352 22.159 11.300 1.00 27.26 ? 20 ASP A CG 1 +ATOM 172 O OD1 . ASP A 1 20 ? 38.402 23.330 10.776 1.00 19.09 ? 20 ASP A OD1 1 +ATOM 173 O OD2 . ASP A 1 20 ? 37.321 21.558 11.406 1.00 20.46 ? 20 ASP A OD2 1 +ATOM 174 N N . THR A 1 21 ? 40.743 22.304 8.959 1.00 16.83 ? 21 THR A N 1 +ATOM 175 C CA . THR A 1 21 ? 40.877 22.840 7.628 1.00 21.25 ? 21 THR A CA 1 +ATOM 176 C C . THR A 1 21 ? 39.847 23.906 7.376 1.00 45.92 ? 21 THR A C 1 +ATOM 177 O O . THR A 1 21 ? 40.063 24.706 6.471 1.00 26.14 ? 21 THR A O 1 +ATOM 178 C CB . THR A 1 21 ? 40.832 21.770 6.511 1.00 29.53 ? 21 THR A CB 1 +ATOM 179 O OG1 . THR A 1 21 ? 39.504 21.328 6.520 1.00 35.25 ? 21 THR A OG1 1 +ATOM 180 C CG2 . THR A 1 21 ? 41.690 20.524 6.827 1.00 30.39 ? 21 THR A CG2 1 +ATOM 181 N N . GLU A 1 22 ? 38.735 23.924 8.148 1.00 18.36 ? 22 GLU A N 1 +ATOM 182 C CA . GLU A 1 22 ? 37.658 24.940 7.947 1.00 15.41 ? 22 GLU A CA 1 +ATOM 183 C C . GLU A 1 22 ? 37.870 26.203 8.773 1.00 17.40 ? 22 GLU A C 1 +ATOM 184 O O . GLU A 1 22 ? 37.116 27.144 8.673 1.00 25.34 ? 22 GLU A O 1 +ATOM 185 C CB . GLU A 1 22 ? 36.275 24.381 8.269 1.00 10.45 ? 22 GLU A CB 1 +ATOM 186 C CG . GLU A 1 22 ? 36.030 23.167 7.359 1.00 41.65 ? 22 GLU A CG 1 +ATOM 187 C CD . GLU A 1 22 ? 35.668 23.528 5.944 1.00 34.20 ? 22 GLU A CD 1 +ATOM 188 O OE1 . GLU A 1 22 ? 35.445 24.802 5.784 1.00 44.90 ? 22 GLU A OE1 1 +ATOM 189 O OE2 . GLU A 1 22 ? 35.547 22.706 5.056 1.00 67.15 ? 22 GLU A OE2 1 +ATOM 190 N N . GLY A 1 23 ? 38.875 26.121 9.647 1.00 26.83 ? 23 GLY A N 1 +ATOM 191 C CA . GLY A 1 23 ? 39.248 27.139 10.592 1.00 12.52 ? 23 GLY A CA 1 +ATOM 192 C C . GLY A 1 23 ? 38.566 26.963 11.940 1.00 33.24 ? 23 GLY A C 1 +ATOM 193 O O . GLY A 1 23 ? 38.532 27.905 12.718 1.00 27.75 ? 23 GLY A O 1 +ATOM 194 N N . TYR A 1 24 ? 37.974 25.799 12.225 1.00 24.30 ? 24 TYR A N 1 +ATOM 195 C CA . TYR A 1 24 ? 37.324 25.610 13.536 1.00 16.13 ? 24 TYR A CA 1 +ATOM 196 C C . TYR A 1 24 ? 38.238 24.971 14.543 1.00 23.57 ? 24 TYR A C 1 +ATOM 197 O O . TYR A 1 24 ? 39.114 24.141 14.203 1.00 22.79 ? 24 TYR A O 1 +ATOM 198 C CB . TYR A 1 24 ? 36.081 24.765 13.488 1.00 16.79 ? 24 TYR A CB 1 +ATOM 199 C CG . TYR A 1 24 ? 35.093 25.252 12.479 1.00 36.72 ? 24 TYR A CG 1 +ATOM 200 C CD1 . TYR A 1 24 ? 34.610 26.557 12.526 1.00 28.47 ? 24 TYR A CD1 1 +ATOM 201 C CD2 . TYR A 1 24 ? 34.581 24.370 11.531 1.00 18.96 ? 24 TYR A CD2 1 +ATOM 202 C CE1 . TYR A 1 24 ? 33.604 26.983 11.662 1.00 25.99 ? 24 TYR A CE1 1 +ATOM 203 C CE2 . TYR A 1 24 ? 33.624 24.797 10.610 1.00 26.65 ? 24 TYR A CE2 1 +ATOM 204 C CZ . TYR A 1 24 ? 33.128 26.102 10.693 1.00 49.20 ? 24 TYR A CZ 1 +ATOM 205 O OH . TYR A 1 24 ? 32.185 26.553 9.816 1.00 62.58 ? 24 TYR A OH 1 +ATOM 206 N N . TYR A 1 25 ? 38.008 25.399 15.780 1.00 14.63 ? 25 TYR A N 1 +ATOM 207 C CA . TYR A 1 25 ? 38.760 24.962 16.935 1.00 13.31 ? 25 TYR A CA 1 +ATOM 208 C C . TYR A 1 25 ? 38.511 23.483 17.202 1.00 15.72 ? 25 TYR A C 1 +ATOM 209 O O . TYR A 1 25 ? 37.355 23.045 17.394 1.00 13.32 ? 25 TYR A O 1 +ATOM 210 C CB . TYR A 1 25 ? 38.374 25.828 18.150 1.00 17.58 ? 25 TYR A CB 1 +ATOM 211 C CG . TYR A 1 25 ? 39.007 27.191 18.107 1.00 31.08 ? 25 TYR A CG 1 +ATOM 212 C CD1 . TYR A 1 25 ? 40.392 27.293 17.971 1.00 27.36 ? 25 TYR A CD1 1 +ATOM 213 C CD2 . TYR A 1 25 ? 38.212 28.338 18.206 1.00 24.71 ? 25 TYR A CD2 1 +ATOM 214 C CE1 . TYR A 1 25 ? 40.982 28.555 17.883 1.00 35.52 ? 25 TYR A CE1 1 +ATOM 215 C CE2 . TYR A 1 25 ? 38.771 29.611 18.121 1.00 22.93 ? 25 TYR A CE2 1 +ATOM 216 C CZ . TYR A 1 25 ? 40.158 29.689 18.013 1.00 31.31 ? 25 TYR A CZ 1 +ATOM 217 O OH . TYR A 1 25 ? 40.677 30.939 18.011 1.00 38.05 ? 25 TYR A OH 1 +ATOM 218 N N . THR A 1 26 ? 39.624 22.757 17.195 1.00 14.03 ? 26 THR A N 1 +ATOM 219 C CA . THR A 1 26 ? 39.638 21.302 17.314 1.00 14.36 ? 26 THR A CA 1 +ATOM 220 C C . THR A 1 26 ? 40.722 20.830 18.293 1.00 18.72 ? 26 THR A C 1 +ATOM 221 O O . THR A 1 26 ? 41.672 21.528 18.608 1.00 18.97 ? 26 THR A O 1 +ATOM 222 C CB . THR A 1 26 ? 39.855 20.694 15.855 1.00 20.83 ? 26 THR A CB 1 +ATOM 223 O OG1 . THR A 1 26 ? 38.888 21.209 14.946 1.00 18.90 ? 26 THR A OG1 1 +ATOM 224 C CG2 . THR A 1 26 ? 39.999 19.149 15.717 1.00 11.55 ? 26 THR A CG2 1 +ATOM 225 N N . ILE A 1 27 ? 40.666 19.565 18.690 1.00 17.30 ? 27 ILE A N 1 +ATOM 226 C CA . ILE A 1 27 ? 41.742 19.025 19.521 1.00 21.25 ? 27 ILE A CA 1 +ATOM 227 C C . ILE A 1 27 ? 41.797 17.490 19.300 1.00 22.02 ? 27 ILE A C 1 +ATOM 228 O O . ILE A 1 27 ? 40.842 16.916 18.822 1.00 16.30 ? 27 ILE A O 1 +ATOM 229 C CB . ILE A 1 27 ? 41.581 19.397 21.005 1.00 23.04 ? 27 ILE A CB 1 +ATOM 230 C CG1 . ILE A 1 27 ? 42.880 19.166 21.810 1.00 18.65 ? 27 ILE A CG1 1 +ATOM 231 C CG2 . ILE A 1 27 ? 40.415 18.574 21.571 1.00 20.05 ? 27 ILE A CG2 1 +ATOM 232 C CD1 . ILE A 1 27 ? 43.008 20.121 22.974 1.00 22.96 ? 27 ILE A CD1 1 +ATOM 233 N N . GLY A 1 28 ? 42.875 16.797 19.652 1.00 16.09 ? 28 GLY A N 1 +ATOM 234 C CA . GLY A 1 28 ? 42.904 15.343 19.571 1.00 11.33 ? 28 GLY A CA 1 +ATOM 235 C C . GLY A 1 28 ? 42.956 14.826 18.168 1.00 15.81 ? 28 GLY A C 1 +ATOM 236 O O . GLY A 1 28 ? 43.749 15.332 17.336 1.00 17.19 ? 28 GLY A O 1 +ATOM 237 N N . ILE A 1 29 ? 42.155 13.761 17.961 1.00 15.43 ? 29 ILE A N 1 +ATOM 238 C CA . ILE A 1 29 ? 41.975 13.112 16.675 1.00 13.98 ? 29 ILE A CA 1 +ATOM 239 C C . ILE A 1 29 ? 40.700 13.641 15.960 1.00 13.08 ? 29 ILE A C 1 +ATOM 240 O O . ILE A 1 29 ? 39.687 12.952 15.855 1.00 13.77 ? 29 ILE A O 1 +ATOM 241 C CB . ILE A 1 29 ? 41.961 11.591 16.833 1.00 18.39 ? 29 ILE A CB 1 +ATOM 242 C CG1 . ILE A 1 29 ? 43.306 11.169 17.495 1.00 19.12 ? 29 ILE A CG1 1 +ATOM 243 C CG2 . ILE A 1 29 ? 41.849 10.971 15.435 1.00 16.79 ? 29 ILE A CG2 1 +ATOM 244 C CD1 . ILE A 1 29 ? 43.206 9.923 18.367 1.00 24.42 ? 29 ILE A CD1 1 +ATOM 245 N N . GLY A 1 30 ? 40.745 14.892 15.460 1.00 15.35 ? 30 GLY A N 1 +ATOM 246 C CA . GLY A 1 30 ? 39.593 15.460 14.751 1.00 11.58 ? 30 GLY A CA 1 +ATOM 247 C C . GLY A 1 30 ? 38.364 15.726 15.636 1.00 10.03 ? 30 GLY A C 1 +ATOM 248 O O . GLY A 1 30 ? 37.247 15.840 15.179 1.00 20.00 ? 30 GLY A O 1 +ATOM 249 N N . HIS A 1 31 ? 38.532 15.939 16.930 1.00 10.08 ? 31 HIS A N 1 +ATOM 250 C CA . HIS A 1 31 ? 37.362 16.231 17.727 1.00 6.65 ? 31 HIS A CA 1 +ATOM 251 C C . HIS A 1 31 ? 36.986 17.748 17.637 1.00 18.42 ? 31 HIS A C 1 +ATOM 252 O O . HIS A 1 31 ? 37.680 18.557 18.280 1.00 15.23 ? 31 HIS A O 1 +ATOM 253 C CB . HIS A 1 31 ? 37.635 15.859 19.238 1.00 9.34 ? 31 HIS A CB 1 +ATOM 254 C CG . HIS A 1 31 ? 36.416 16.166 20.096 1.00 15.33 ? 31 HIS A CG 1 +ATOM 255 N ND1 . HIS A 1 31 ? 35.324 15.317 20.110 1.00 18.61 ? 31 HIS A ND1 1 +ATOM 256 C CD2 . HIS A 1 31 ? 36.081 17.210 20.924 1.00 14.88 ? 31 HIS A CD2 1 +ATOM 257 C CE1 . HIS A 1 31 ? 34.370 15.827 20.883 1.00 18.48 ? 31 HIS A CE1 1 +ATOM 258 N NE2 . HIS A 1 31 ? 34.782 16.968 21.383 1.00 17.62 ? 31 HIS A NE2 1 +ATOM 259 N N . LEU A 1 32 ? 35.935 18.126 16.857 1.00 15.05 ? 32 LEU A N 1 +ATOM 260 C CA . LEU A 1 32 ? 35.523 19.506 16.754 1.00 16.02 ? 32 LEU A CA 1 +ATOM 261 C C . LEU A 1 32 ? 35.107 20.039 18.138 1.00 15.43 ? 32 LEU A C 1 +ATOM 262 O O . LEU A 1 32 ? 34.438 19.395 18.945 1.00 18.00 ? 32 LEU A O 1 +ATOM 263 C CB . LEU A 1 32 ? 34.389 19.638 15.781 1.00 21.57 ? 32 LEU A CB 1 +ATOM 264 C CG . LEU A 1 32 ? 33.847 21.061 15.845 1.00 31.72 ? 32 LEU A CG 1 +ATOM 265 C CD1 . LEU A 1 32 ? 34.891 21.990 15.241 1.00 21.11 ? 32 LEU A CD1 1 +ATOM 266 C CD2 . LEU A 1 32 ? 32.591 21.166 15.005 1.00 23.22 ? 32 LEU A CD2 1 +ATOM 267 N N . LEU A 1 33 ? 35.563 21.187 18.515 1.00 13.22 ? 33 LEU A N 1 +ATOM 268 C CA . LEU A 1 33 ? 35.166 21.663 19.824 1.00 13.96 ? 33 LEU A CA 1 +ATOM 269 C C . LEU A 1 33 ? 34.020 22.661 19.710 1.00 25.13 ? 33 LEU A C 1 +ATOM 270 O O . LEU A 1 33 ? 33.085 22.628 20.535 1.00 20.43 ? 33 LEU A O 1 +ATOM 271 C CB . LEU A 1 33 ? 36.327 22.345 20.548 1.00 16.02 ? 33 LEU A CB 1 +ATOM 272 C CG . LEU A 1 33 ? 37.320 21.335 21.071 1.00 18.33 ? 33 LEU A CG 1 +ATOM 273 C CD1 . LEU A 1 33 ? 38.606 22.083 21.380 1.00 20.31 ? 33 LEU A CD1 1 +ATOM 274 C CD2 . LEU A 1 33 ? 36.746 20.776 22.367 1.00 8.50 ? 33 LEU A CD2 1 +ATOM 275 N N . THR A 1 34 ? 34.160 23.581 18.731 1.00 13.59 ? 34 THR A N 1 +ATOM 276 C CA . THR A 1 34 ? 33.209 24.664 18.477 1.00 23.03 ? 34 THR A CA 1 +ATOM 277 C C . THR A 1 34 ? 33.396 25.299 17.117 1.00 21.34 ? 34 THR A C 1 +ATOM 278 O O . THR A 1 34 ? 34.526 25.453 16.667 1.00 32.60 ? 34 THR A O 1 +ATOM 279 C CB . THR A 1 34 ? 33.278 25.853 19.549 1.00 19.89 ? 34 THR A CB 1 +ATOM 280 O OG1 . THR A 1 34 ? 32.201 26.784 19.401 1.00 22.35 ? 34 THR A OG1 1 +ATOM 281 C CG2 . THR A 1 34 ? 34.613 26.584 19.707 1.00 17.49 ? 34 THR A CG2 1 +ATOM 282 N N . LYS A 1 35 ? 32.306 25.821 16.558 1.00 19.93 ? 35 LYS A N 1 +ATOM 283 C CA . LYS A 1 35 ? 32.417 26.573 15.325 1.00 36.57 ? 35 LYS A CA 1 +ATOM 284 C C . LYS A 1 35 ? 32.626 28.046 15.615 1.00 46.65 ? 35 LYS A C 1 +ATOM 285 O O . LYS A 1 35 ? 32.854 28.841 14.716 1.00 37.58 ? 35 LYS A O 1 +ATOM 286 C CB . LYS A 1 35 ? 31.229 26.417 14.438 1.00 22.76 ? 35 LYS A CB 1 +ATOM 287 C CG . LYS A 1 35 ? 31.080 24.947 14.085 1.00 27.28 ? 35 LYS A CG 1 +ATOM 288 C CD . LYS A 1 35 ? 30.372 24.731 12.778 1.00 30.02 ? 35 LYS A CD 1 +ATOM 289 C CE . LYS A 1 35 ? 30.197 23.255 12.486 1.00 65.70 ? 35 LYS A CE 1 +ATOM 290 N NZ . LYS A 1 35 ? 28.862 22.926 11.969 1.00 100.00 ? 35 LYS A NZ 1 +ATOM 291 N N . SER A 1 36 ? 32.561 28.404 16.884 1.00 29.51 ? 36 SER A N 1 +ATOM 292 C CA . SER A 1 36 ? 32.750 29.791 17.313 1.00 90.47 ? 36 SER A CA 1 +ATOM 293 C C . SER A 1 36 ? 34.179 30.262 17.190 1.00 34.86 ? 36 SER A C 1 +ATOM 294 O O . SER A 1 36 ? 35.125 29.528 17.440 1.00 25.71 ? 36 SER A O 1 +ATOM 295 C CB . SER A 1 36 ? 32.248 30.123 18.710 1.00 41.15 ? 36 SER A CB 1 +ATOM 296 O OG . SER A 1 36 ? 33.171 31.003 19.348 1.00 93.85 ? 36 SER A OG 1 +ATOM 297 N N . PRO A 1 37 ? 34.311 31.544 16.864 1.00 86.12 ? 37 PRO A N 1 +ATOM 298 C CA . PRO A 1 37 ? 35.577 32.215 16.645 1.00 28.13 ? 37 PRO A CA 1 +ATOM 299 C C . PRO A 1 37 ? 36.383 32.410 17.895 1.00 20.72 ? 37 PRO A C 1 +ATOM 300 O O . PRO A 1 37 ? 37.568 32.758 17.860 1.00 57.71 ? 37 PRO A O 1 +ATOM 301 C CB . PRO A 1 37 ? 35.226 33.581 16.053 1.00 40.07 ? 37 PRO A CB 1 +ATOM 302 C CG . PRO A 1 37 ? 33.790 33.489 15.582 1.00 64.53 ? 37 PRO A CG 1 +ATOM 303 C CD . PRO A 1 37 ? 33.177 32.283 16.273 1.00 38.92 ? 37 PRO A CD 1 +ATOM 304 N N . SER A 1 38 ? 35.747 32.169 18.995 1.00 47.72 ? 38 SER A N 1 +ATOM 305 C CA . SER A 1 38 ? 36.438 32.424 20.217 1.00 21.60 ? 38 SER A CA 1 +ATOM 306 C C . SER A 1 38 ? 37.176 31.285 20.829 1.00 28.19 ? 38 SER A C 1 +ATOM 307 O O . SER A 1 38 ? 36.566 30.265 21.152 1.00 29.20 ? 38 SER A O 1 +ATOM 308 C CB . SER A 1 38 ? 35.430 32.972 21.225 1.00 34.13 ? 38 SER A CB 1 +ATOM 309 O OG . SER A 1 38 ? 36.083 33.121 22.483 1.00 49.14 ? 38 SER A OG 1 +ATOM 310 N N . LEU A 1 39 ? 38.455 31.565 21.095 1.00 22.09 ? 39 LEU A N 1 +ATOM 311 C CA . LEU A 1 39 ? 39.360 30.630 21.709 1.00 19.48 ? 39 LEU A CA 1 +ATOM 312 C C . LEU A 1 39 ? 38.927 30.305 23.118 1.00 39.74 ? 39 LEU A C 1 +ATOM 313 O O . LEU A 1 39 ? 39.263 29.294 23.721 1.00 25.97 ? 39 LEU A O 1 +ATOM 314 C CB . LEU A 1 39 ? 40.835 31.067 21.644 1.00 27.84 ? 39 LEU A CB 1 +ATOM 315 C CG . LEU A 1 39 ? 41.728 30.044 22.341 1.00 33.49 ? 39 LEU A CG 1 +ATOM 316 C CD1 . LEU A 1 39 ? 41.705 28.742 21.561 1.00 28.48 ? 39 LEU A CD1 1 +ATOM 317 C CD2 . LEU A 1 39 ? 43.152 30.532 22.447 1.00 23.65 ? 39 LEU A CD2 1 +ATOM 318 N N . ASN A 1 40 ? 38.178 31.200 23.685 1.00 23.79 ? 40 ASN A N 1 +ATOM 319 C CA . ASN A 1 40 ? 37.742 30.959 25.048 1.00 36.50 ? 40 ASN A CA 1 +ATOM 320 C C . ASN A 1 40 ? 36.514 30.094 25.034 1.00 20.17 ? 40 ASN A C 1 +ATOM 321 O O . ASN A 1 40 ? 36.273 29.304 25.922 1.00 24.94 ? 40 ASN A O 1 +ATOM 322 C CB . ASN A 1 40 ? 37.410 32.219 25.867 1.00 100.00 ? 40 ASN A CB 1 +ATOM 323 C CG . ASN A 1 40 ? 38.597 33.090 26.169 1.00 47.44 ? 40 ASN A CG 1 +ATOM 324 O OD1 . ASN A 1 40 ? 39.587 32.668 26.811 1.00 82.65 ? 40 ASN A OD1 1 +ATOM 325 N ND2 . ASN A 1 40 ? 38.543 34.285 25.594 1.00 100.00 ? 40 ASN A ND2 1 +ATOM 326 N N . ALA A 1 41 ? 35.687 30.281 24.038 1.00 23.65 ? 41 ALA A N 1 +ATOM 327 C CA . ALA A 1 41 ? 34.541 29.423 23.995 1.00 25.68 ? 41 ALA A CA 1 +ATOM 328 C C . ALA A 1 41 ? 35.033 27.997 23.762 1.00 100.00 ? 41 ALA A C 1 +ATOM 329 O O . ALA A 1 41 ? 34.395 27.053 24.209 1.00 26.22 ? 41 ALA A O 1 +ATOM 330 C CB . ALA A 1 41 ? 33.500 29.821 22.963 1.00 20.11 ? 41 ALA A CB 1 +ATOM 331 N N . ALA A 1 42 ? 36.189 27.863 23.075 1.00 25.94 ? 42 ALA A N 1 +ATOM 332 C CA . ALA A 1 42 ? 36.834 26.580 22.748 1.00 26.19 ? 42 ALA A CA 1 +ATOM 333 C C . ALA A 1 42 ? 37.457 25.962 23.975 1.00 25.32 ? 42 ALA A C 1 +ATOM 334 O O . ALA A 1 42 ? 37.391 24.733 24.179 1.00 19.26 ? 42 ALA A O 1 +ATOM 335 C CB . ALA A 1 42 ? 37.942 26.704 21.683 1.00 24.63 ? 42 ALA A CB 1 +ATOM 336 N N . LYS A 1 43 ? 38.077 26.808 24.798 1.00 21.29 ? 43 LYS A N 1 +ATOM 337 C CA . LYS A 1 43 ? 38.725 26.315 26.027 1.00 22.26 ? 43 LYS A CA 1 +ATOM 338 C C . LYS A 1 43 ? 37.682 25.802 26.999 1.00 21.76 ? 43 LYS A C 1 +ATOM 339 O O . LYS A 1 43 ? 37.841 24.771 27.632 1.00 31.58 ? 43 LYS A O 1 +ATOM 340 C CB . LYS A 1 43 ? 39.684 27.278 26.690 1.00 17.95 ? 43 LYS A CB 1 +ATOM 341 C CG . LYS A 1 43 ? 40.976 27.374 25.924 1.00 26.76 ? 43 LYS A CG 1 +ATOM 342 C CD . LYS A 1 43 ? 41.685 28.693 26.145 1.00 26.25 ? 43 LYS A CD 1 +ATOM 343 C CE . LYS A 1 43 ? 42.779 28.611 27.202 1.00 63.68 ? 43 LYS A CE 1 +ATOM 344 N NZ . LYS A 1 43 ? 44.067 29.154 26.766 1.00 68.73 ? 43 LYS A NZ 1 +ATOM 345 N N . SER A 1 44 ? 36.549 26.482 26.979 1.00 15.53 ? 44 SER A N 1 +ATOM 346 C CA . SER A 1 44 ? 35.362 26.110 27.756 1.00 29.49 ? 44 SER A CA 1 +ATOM 347 C C . SER A 1 44 ? 34.768 24.721 27.392 1.00 26.74 ? 44 SER A C 1 +ATOM 348 O O . SER A 1 44 ? 34.514 23.882 28.259 1.00 22.37 ? 44 SER A O 1 +ATOM 349 C CB . SER A 1 44 ? 34.264 27.187 27.667 1.00 20.14 ? 44 SER A CB 1 +ATOM 350 O OG . SER A 1 44 ? 33.412 27.070 28.784 1.00 43.87 ? 44 SER A OG 1 +ATOM 351 N N . GLU A 1 45 ? 34.431 24.540 26.137 1.00 20.28 ? 45 GLU A N 1 +ATOM 352 C CA . GLU A 1 45 ? 33.898 23.296 25.639 1.00 20.53 ? 45 GLU A CA 1 +ATOM 353 C C . GLU A 1 45 ? 34.924 22.242 25.933 1.00 29.28 ? 45 GLU A C 1 +ATOM 354 O O . GLU A 1 45 ? 34.600 21.139 26.332 1.00 20.12 ? 45 GLU A O 1 +ATOM 355 C CB . GLU A 1 45 ? 33.814 23.392 24.122 1.00 8.57 ? 45 GLU A CB 1 +ATOM 356 C CG . GLU A 1 45 ? 32.649 24.287 23.778 1.00 17.41 ? 45 GLU A CG 1 +ATOM 357 C CD . GLU A 1 45 ? 31.372 23.631 24.236 1.00 27.07 ? 45 GLU A CD 1 +ATOM 358 O OE1 . GLU A 1 45 ? 31.054 22.510 23.927 1.00 38.11 ? 45 GLU A OE1 1 +ATOM 359 O OE2 . GLU A 1 45 ? 30.562 24.415 24.873 1.00 36.50 ? 45 GLU A OE2 1 +ATOM 360 N N . LEU A 1 46 ? 36.196 22.558 25.718 1.00 13.78 ? 46 LEU A N 1 +ATOM 361 C CA . LEU A 1 46 ? 37.196 21.538 26.011 1.00 15.89 ? 46 LEU A CA 1 +ATOM 362 C C . LEU A 1 46 ? 37.157 21.004 27.425 1.00 18.71 ? 46 LEU A C 1 +ATOM 363 O O . LEU A 1 46 ? 37.241 19.801 27.659 1.00 20.85 ? 46 LEU A O 1 +ATOM 364 C CB . LEU A 1 46 ? 38.624 22.011 25.748 1.00 15.89 ? 46 LEU A CB 1 +ATOM 365 C CG . LEU A 1 46 ? 39.742 21.024 26.118 1.00 14.97 ? 46 LEU A CG 1 +ATOM 366 C CD1 . LEU A 1 46 ? 39.602 19.737 25.300 1.00 18.88 ? 46 LEU A CD1 1 +ATOM 367 C CD2 . LEU A 1 46 ? 41.047 21.708 25.636 1.00 17.64 ? 46 LEU A CD2 1 +ATOM 368 N N . ASP A 1 47 ? 37.091 21.902 28.408 1.00 17.49 ? 47 ASP A N 1 +ATOM 369 C CA . ASP A 1 47 ? 37.095 21.499 29.832 1.00 12.89 ? 47 ASP A CA 1 +ATOM 370 C C . ASP A 1 47 ? 35.826 20.746 30.225 1.00 8.49 ? 47 ASP A C 1 +ATOM 371 O O . ASP A 1 47 ? 35.861 19.794 31.033 1.00 19.47 ? 47 ASP A O 1 +ATOM 372 C CB . ASP A 1 47 ? 37.229 22.775 30.697 1.00 26.12 ? 47 ASP A CB 1 +ATOM 373 C CG . ASP A 1 47 ? 38.596 23.417 30.698 1.00 28.45 ? 47 ASP A CG 1 +ATOM 374 O OD1 . ASP A 1 47 ? 39.655 22.878 30.404 1.00 23.63 ? 47 ASP A OD1 1 +ATOM 375 O OD2 . ASP A 1 47 ? 38.496 24.617 31.124 1.00 23.35 ? 47 ASP A OD2 1 +ATOM 376 N N . LYS A 1 48 ? 34.709 21.199 29.627 1.00 11.54 ? 48 LYS A N 1 +ATOM 377 C CA . LYS A 1 48 ? 33.400 20.555 29.761 1.00 13.72 ? 48 LYS A CA 1 +ATOM 378 C C . LYS A 1 48 ? 33.516 19.073 29.239 1.00 17.00 ? 48 LYS A C 1 +ATOM 379 O O . LYS A 1 48 ? 33.048 18.094 29.836 1.00 11.57 ? 48 LYS A O 1 +ATOM 380 C CB . LYS A 1 48 ? 32.386 21.288 28.845 1.00 13.74 ? 48 LYS A CB 1 +ATOM 381 C CG . LYS A 1 48 ? 30.927 20.987 29.207 1.00 25.54 ? 48 LYS A CG 1 +ATOM 382 C CD . LYS A 1 48 ? 29.754 21.376 28.277 1.00 24.19 ? 48 LYS A CD 1 +ATOM 383 C CE . LYS A 1 48 ? 30.012 22.170 27.030 1.00 18.91 ? 48 LYS A CE 1 +ATOM 384 N NZ . LYS A 1 48 ? 29.429 21.428 25.930 1.00 16.35 ? 48 LYS A NZ 1 +ATOM 385 N N . ALA A 1 49 ? 34.158 18.913 28.068 1.00 11.14 ? 49 ALA A N 1 +ATOM 386 C CA . ALA A 1 49 ? 34.354 17.582 27.435 1.00 24.18 ? 49 ALA A CA 1 +ATOM 387 C C . ALA A 1 49 ? 35.221 16.588 28.229 1.00 14.32 ? 49 ALA A C 1 +ATOM 388 O O . ALA A 1 49 ? 34.941 15.384 28.282 1.00 17.38 ? 49 ALA A O 1 +ATOM 389 C CB . ALA A 1 49 ? 34.889 17.704 26.021 1.00 14.41 ? 49 ALA A CB 1 +ATOM 390 N N . ILE A 1 50 ? 36.271 17.077 28.875 1.00 14.07 ? 50 ILE A N 1 +ATOM 391 C CA . ILE A 1 50 ? 37.251 16.258 29.622 1.00 15.93 ? 50 ILE A CA 1 +ATOM 392 C C . ILE A 1 50 ? 36.963 16.132 31.112 1.00 21.74 ? 50 ILE A C 1 +ATOM 393 O O . ILE A 1 50 ? 37.337 15.180 31.811 1.00 19.36 ? 50 ILE A O 1 +ATOM 394 C CB . ILE A 1 50 ? 38.654 16.902 29.385 1.00 17.63 ? 50 ILE A CB 1 +ATOM 395 C CG1 . ILE A 1 50 ? 38.931 16.967 27.880 1.00 21.45 ? 50 ILE A CG1 1 +ATOM 396 C CG2 . ILE A 1 50 ? 39.804 16.178 30.095 1.00 18.23 ? 50 ILE A CG2 1 +ATOM 397 C CD1 . ILE A 1 50 ? 39.180 15.595 27.222 1.00 20.76 ? 50 ILE A CD1 1 +ATOM 398 N N . GLY A 1 51 ? 36.302 17.118 31.640 1.00 19.18 ? 51 GLY A N 1 +ATOM 399 C CA . GLY A 1 51 ? 36.013 17.050 33.065 1.00 22.37 ? 51 GLY A CA 1 +ATOM 400 C C . GLY A 1 51 ? 37.132 17.575 33.979 1.00 33.71 ? 51 GLY A C 1 +ATOM 401 O O . GLY A 1 51 ? 37.247 17.210 35.156 1.00 34.99 ? 51 GLY A O 1 +ATOM 402 N N . ARG A 1 52 ? 37.953 18.459 33.442 1.00 31.40 ? 52 ARG A N 1 +ATOM 403 C CA . ARG A 1 52 ? 39.023 19.067 34.224 1.00 22.09 ? 52 ARG A CA 1 +ATOM 404 C C . ARG A 1 52 ? 39.450 20.386 33.597 1.00 30.54 ? 52 ARG A C 1 +ATOM 405 O O . ARG A 1 52 ? 39.011 20.722 32.496 1.00 20.66 ? 52 ARG A O 1 +ATOM 406 C CB . ARG A 1 52 ? 40.200 18.136 34.394 1.00 26.00 ? 52 ARG A CB 1 +ATOM 407 C CG . ARG A 1 52 ? 41.053 18.047 33.143 1.00 30.17 ? 52 ARG A CG 1 +ATOM 408 C CD . ARG A 1 52 ? 42.110 17.020 33.418 1.00 22.57 ? 52 ARG A CD 1 +ATOM 409 N NE . ARG A 1 52 ? 43.039 16.735 32.356 1.00 28.73 ? 52 ARG A NE 1 +ATOM 410 C CZ . ARG A 1 52 ? 43.955 17.603 31.971 1.00 30.41 ? 52 ARG A CZ 1 +ATOM 411 N NH1 . ARG A 1 52 ? 44.022 18.839 32.484 1.00 32.18 ? 52 ARG A NH1 1 +ATOM 412 N NH2 . ARG A 1 52 ? 44.790 17.255 31.007 1.00 31.45 ? 52 ARG A NH2 1 +ATOM 413 N N . ASN A 1 53 ? 40.243 21.154 34.330 1.00 36.88 ? 53 ASN A N 1 +ATOM 414 C CA . ASN A 1 53 ? 40.737 22.431 33.837 1.00 39.45 ? 53 ASN A CA 1 +ATOM 415 C C . ASN A 1 53 ? 41.893 22.138 32.919 1.00 34.12 ? 53 ASN A C 1 +ATOM 416 O O . ASN A 1 53 ? 42.962 21.724 33.345 1.00 33.39 ? 53 ASN A O 1 +ATOM 417 C CB . ASN A 1 53 ? 41.189 23.304 35.004 1.00 46.71 ? 53 ASN A CB 1 +ATOM 418 C CG . ASN A 1 53 ? 40.151 24.353 35.118 1.00 92.51 ? 53 ASN A CG 1 +ATOM 419 O OD1 . ASN A 1 53 ? 39.049 24.023 35.574 1.00 62.40 ? 53 ASN A OD1 1 +ATOM 420 N ND2 . ASN A 1 53 ? 40.408 25.505 34.490 1.00 78.49 ? 53 ASN A ND2 1 +ATOM 421 N N . CYS A 1 54 ? 41.708 22.196 31.639 1.00 27.94 ? 54 CYS A N 1 +ATOM 422 C CA . CYS A 1 54 ? 42.819 21.723 30.832 1.00 22.12 ? 54 CYS A CA 1 +ATOM 423 C C . CYS A 1 54 ? 43.784 22.792 30.364 1.00 25.66 ? 54 CYS A C 1 +ATOM 424 O O . CYS A 1 54 ? 44.883 22.485 29.920 1.00 30.15 ? 54 CYS A O 1 +ATOM 425 C CB . CYS A 1 54 ? 42.265 21.056 29.535 1.00 22.99 ? 54 CYS A CB 1 +ATOM 426 S SG . CYS A 1 54 ? 41.294 19.555 29.860 1.00 28.96 ? 54 CYS A SG 1 +ATOM 427 N N . ASN A 1 55 ? 43.244 23.999 30.284 1.00 22.19 ? 55 ASN A N 1 +ATOM 428 C CA . ASN A 1 55 ? 43.927 25.112 29.750 1.00 45.97 ? 55 ASN A CA 1 +ATOM 429 C C . ASN A 1 55 ? 44.441 24.812 28.324 1.00 37.91 ? 55 ASN A C 1 +ATOM 430 O O . ASN A 1 55 ? 45.634 24.947 28.022 1.00 36.60 ? 55 ASN A O 1 +ATOM 431 C CB . ASN A 1 55 ? 44.975 25.626 30.761 1.00 31.73 ? 55 ASN A CB 1 +ATOM 432 C CG . ASN A 1 55 ? 45.460 27.016 30.425 1.00 100.00 ? 55 ASN A CG 1 +ATOM 433 O OD1 . ASN A 1 55 ? 44.763 27.839 29.821 1.00 38.77 ? 55 ASN A OD1 1 +ATOM 434 N ND2 . ASN A 1 55 ? 46.705 27.256 30.750 1.00 40.18 ? 55 ASN A ND2 1 +ATOM 435 N N . GLY A 1 56 ? 43.520 24.399 27.431 1.00 19.57 ? 56 GLY A N 1 +ATOM 436 C CA . GLY A 1 56 ? 43.812 24.101 25.989 1.00 20.71 ? 56 GLY A CA 1 +ATOM 437 C C . GLY A 1 56 ? 44.717 22.885 25.710 1.00 15.64 ? 56 GLY A C 1 +ATOM 438 O O . GLY A 1 56 ? 45.092 22.565 24.564 1.00 22.49 ? 56 GLY A O 1 +ATOM 439 N N . VAL A 1 57 ? 45.068 22.166 26.738 1.00 18.10 ? 57 VAL A N 1 +ATOM 440 C CA . VAL A 1 57 ? 45.940 21.034 26.459 1.00 14.60 ? 57 VAL A CA 1 +ATOM 441 C C . VAL A 1 57 ? 45.438 19.731 27.086 1.00 19.58 ? 57 VAL A C 1 +ATOM 442 O O . VAL A 1 57 ? 44.987 19.748 28.218 1.00 23.35 ? 57 VAL A O 1 +ATOM 443 C CB . VAL A 1 57 ? 47.300 21.383 27.027 1.00 34.97 ? 57 VAL A CB 1 +ATOM 444 C CG1 . VAL A 1 57 ? 48.214 20.181 27.043 1.00 21.02 ? 57 VAL A CG1 1 +ATOM 445 C CG2 . VAL A 1 57 ? 47.904 22.411 26.112 1.00 41.59 ? 57 VAL A CG2 1 +ATOM 446 N N . ILE A 1 58 ? 45.573 18.587 26.385 1.00 21.94 ? 58 ILE A N 1 +ATOM 447 C CA . ILE A 1 58 ? 45.131 17.250 26.869 1.00 18.32 ? 58 ILE A CA 1 +ATOM 448 C C . ILE A 1 58 ? 46.245 16.226 26.666 1.00 27.60 ? 58 ILE A C 1 +ATOM 449 O O . ILE A 1 58 ? 47.242 16.518 26.004 1.00 21.93 ? 58 ILE A O 1 +ATOM 450 C CB . ILE A 1 58 ? 43.833 16.798 26.161 1.00 28.00 ? 58 ILE A CB 1 +ATOM 451 C CG1 . ILE A 1 58 ? 44.065 16.584 24.641 1.00 21.61 ? 58 ILE A CG1 1 +ATOM 452 C CG2 . ILE A 1 58 ? 42.715 17.812 26.410 1.00 22.69 ? 58 ILE A CG2 1 +ATOM 453 C CD1 . ILE A 1 58 ? 42.902 15.868 23.924 1.00 17.30 ? 58 ILE A CD1 1 +ATOM 454 N N . THR A 1 59 ? 46.075 15.037 27.254 1.00 20.73 ? 59 THR A N 1 +ATOM 455 C CA . THR A 1 59 ? 47.024 13.960 27.187 1.00 15.78 ? 59 THR A CA 1 +ATOM 456 C C . THR A 1 59 ? 46.518 13.042 26.092 1.00 30.50 ? 59 THR A C 1 +ATOM 457 O O . THR A 1 59 ? 45.362 13.149 25.701 1.00 23.72 ? 59 THR A O 1 +ATOM 458 C CB . THR A 1 59 ? 47.039 13.166 28.549 1.00 36.18 ? 59 THR A CB 1 +ATOM 459 O OG1 . THR A 1 59 ? 45.855 12.398 28.754 1.00 27.04 ? 59 THR A OG1 1 +ATOM 460 C CG2 . THR A 1 59 ? 47.239 14.083 29.745 1.00 25.92 ? 59 THR A CG2 1 +ATOM 461 N N . LYS A 1 60 ? 47.384 12.127 25.667 1.00 22.73 ? 60 LYS A N 1 +ATOM 462 C CA . LYS A 1 60 ? 47.126 11.127 24.666 1.00 20.57 ? 60 LYS A CA 1 +ATOM 463 C C . LYS A 1 60 ? 45.934 10.260 25.015 1.00 19.62 ? 60 LYS A C 1 +ATOM 464 O O . LYS A 1 60 ? 45.072 9.960 24.184 1.00 19.85 ? 60 LYS A O 1 +ATOM 465 C CB . LYS A 1 60 ? 48.339 10.240 24.463 1.00 27.06 ? 60 LYS A CB 1 +ATOM 466 C CG . LYS A 1 60 ? 48.329 9.575 23.086 1.00 32.92 ? 60 LYS A CG 1 +ATOM 467 C CD . LYS A 1 60 ? 49.341 8.466 22.989 1.00 49.70 ? 60 LYS A CD 1 +ATOM 468 C CE . LYS A 1 60 ? 49.116 7.605 21.765 1.00 85.72 ? 60 LYS A CE 1 +ATOM 469 N NZ . LYS A 1 60 ? 49.594 8.237 20.526 1.00 69.41 ? 60 LYS A NZ 1 +ATOM 470 N N . ASP A 1 61 ? 45.894 9.841 26.272 1.00 18.24 ? 61 ASP A N 1 +ATOM 471 C CA . ASP A 1 61 ? 44.790 9.031 26.729 1.00 17.93 ? 61 ASP A CA 1 +ATOM 472 C C . ASP A 1 61 ? 43.454 9.786 26.591 1.00 11.93 ? 61 ASP A C 1 +ATOM 473 O O . ASP A 1 61 ? 42.427 9.202 26.258 1.00 15.55 ? 61 ASP A O 1 +ATOM 474 C CB . ASP A 1 61 ? 45.004 8.773 28.210 1.00 24.05 ? 61 ASP A CB 1 +ATOM 475 C CG . ASP A 1 61 ? 46.047 7.733 28.430 1.00 51.36 ? 61 ASP A CG 1 +ATOM 476 O OD1 . ASP A 1 61 ? 46.796 7.518 27.382 1.00 91.63 ? 61 ASP A OD1 1 +ATOM 477 O OD2 . ASP A 1 61 ? 46.194 7.169 29.488 1.00 100.00 ? 61 ASP A OD2 1 +ATOM 478 N N . GLU A 1 62 ? 43.465 11.104 26.940 1.00 17.19 ? 62 GLU A N 1 +ATOM 479 C CA . GLU A 1 62 ? 42.275 11.933 26.883 1.00 16.50 ? 62 GLU A CA 1 +ATOM 480 C C . GLU A 1 62 ? 41.827 12.037 25.450 1.00 17.66 ? 62 GLU A C 1 +ATOM 481 O O . GLU A 1 62 ? 40.657 11.919 25.205 1.00 17.41 ? 62 GLU A O 1 +ATOM 482 C CB . GLU A 1 62 ? 42.532 13.295 27.485 1.00 11.58 ? 62 GLU A CB 1 +ATOM 483 C CG . GLU A 1 62 ? 42.507 13.190 29.003 1.00 14.88 ? 62 GLU A CG 1 +ATOM 484 C CD . GLU A 1 62 ? 43.044 14.427 29.629 1.00 29.10 ? 62 GLU A CD 1 +ATOM 485 O OE1 . GLU A 1 62 ? 43.662 15.257 29.005 1.00 23.28 ? 62 GLU A OE1 1 +ATOM 486 O OE2 . GLU A 1 62 ? 42.823 14.485 30.910 1.00 25.99 ? 62 GLU A OE2 1 +ATOM 487 N N . ALA A 1 63 ? 42.797 12.205 24.489 1.00 12.55 ? 63 ALA A N 1 +ATOM 488 C CA . ALA A 1 63 ? 42.463 12.249 23.070 1.00 27.73 ? 63 ALA A CA 1 +ATOM 489 C C . ALA A 1 63 ? 41.865 10.943 22.585 1.00 26.80 ? 63 ALA A C 1 +ATOM 490 O O . ALA A 1 63 ? 40.993 10.936 21.729 1.00 16.17 ? 63 ALA A O 1 +ATOM 491 C CB . ALA A 1 63 ? 43.715 12.512 22.236 1.00 18.03 ? 63 ALA A CB 1 +ATOM 492 N N . GLU A 1 64 ? 42.416 9.831 23.063 1.00 18.83 ? 64 GLU A N 1 +ATOM 493 C CA . GLU A 1 64 ? 41.951 8.545 22.625 1.00 12.92 ? 64 GLU A CA 1 +ATOM 494 C C . GLU A 1 64 ? 40.577 8.288 23.202 1.00 16.64 ? 64 GLU A C 1 +ATOM 495 O O . GLU A 1 64 ? 39.739 7.706 22.568 1.00 15.08 ? 64 GLU A O 1 +ATOM 496 C CB . GLU A 1 64 ? 42.978 7.496 22.999 1.00 11.61 ? 64 GLU A CB 1 +ATOM 497 C CG . GLU A 1 64 ? 43.932 7.310 21.817 1.00 27.03 ? 64 GLU A CG 1 +ATOM 498 C CD . GLU A 1 64 ? 45.208 6.717 22.309 1.00 49.45 ? 64 GLU A CD 1 +ATOM 499 O OE1 . GLU A 1 64 ? 45.357 6.374 23.475 1.00 65.43 ? 64 GLU A OE1 1 +ATOM 500 O OE2 . GLU A 1 64 ? 46.158 6.712 21.402 1.00 47.41 ? 64 GLU A OE2 1 +ATOM 501 N N . LYS A 1 65 ? 40.313 8.805 24.377 1.00 10.17 ? 65 LYS A N 1 +ATOM 502 C CA . LYS A 1 65 ? 38.974 8.649 24.945 1.00 19.74 ? 65 LYS A CA 1 +ATOM 503 C C . LYS A 1 65 ? 37.944 9.407 24.134 1.00 25.33 ? 65 LYS A C 1 +ATOM 504 O O . LYS A 1 65 ? 36.882 8.878 23.784 1.00 18.73 ? 65 LYS A O 1 +ATOM 505 C CB . LYS A 1 65 ? 38.875 9.163 26.344 1.00 17.40 ? 65 LYS A CB 1 +ATOM 506 C CG . LYS A 1 65 ? 37.498 8.859 26.923 1.00 29.58 ? 65 LYS A CG 1 +ATOM 507 C CD . LYS A 1 65 ? 37.516 8.646 28.422 1.00 80.20 ? 65 LYS A CD 1 +ATOM 508 C CE . LYS A 1 65 ? 36.158 8.227 28.952 1.00 58.94 ? 65 LYS A CE 1 +ATOM 509 N NZ . LYS A 1 65 ? 36.125 8.150 30.423 1.00 63.55 ? 65 LYS A NZ 1 +ATOM 510 N N . LEU A 1 66 ? 38.255 10.672 23.808 1.00 20.61 ? 66 LEU A N 1 +ATOM 511 C CA . LEU A 1 66 ? 37.334 11.432 22.968 1.00 8.45 ? 66 LEU A CA 1 +ATOM 512 C C . LEU A 1 66 ? 37.124 10.700 21.623 1.00 13.36 ? 66 LEU A C 1 +ATOM 513 O O . LEU A 1 66 ? 36.013 10.648 21.086 1.00 12.80 ? 66 LEU A O 1 +ATOM 514 C CB . LEU A 1 66 ? 37.864 12.858 22.612 1.00 19.00 ? 66 LEU A CB 1 +ATOM 515 C CG . LEU A 1 66 ? 37.923 13.872 23.750 1.00 25.48 ? 66 LEU A CG 1 +ATOM 516 C CD1 . LEU A 1 66 ? 38.391 15.234 23.223 1.00 21.53 ? 66 LEU A CD1 1 +ATOM 517 C CD2 . LEU A 1 66 ? 36.592 13.993 24.452 1.00 18.99 ? 66 LEU A CD2 1 +ATOM 518 N N . PHE A 1 67 ? 38.237 10.187 21.042 1.00 15.52 ? 67 PHE A N 1 +ATOM 519 C CA . PHE A 1 67 ? 38.181 9.487 19.777 1.00 13.19 ? 67 PHE A CA 1 +ATOM 520 C C . PHE A 1 67 ? 37.258 8.265 19.886 1.00 11.56 ? 67 PHE A C 1 +ATOM 521 O O . PHE A 1 67 ? 36.412 8.023 19.029 1.00 16.40 ? 67 PHE A O 1 +ATOM 522 C CB . PHE A 1 67 ? 39.586 9.066 19.389 1.00 10.33 ? 67 PHE A CB 1 +ATOM 523 C CG . PHE A 1 67 ? 39.742 8.505 17.981 1.00 19.34 ? 67 PHE A CG 1 +ATOM 524 C CD1 . PHE A 1 67 ? 38.992 8.978 16.902 1.00 12.26 ? 67 PHE A CD1 1 +ATOM 525 C CD2 . PHE A 1 67 ? 40.709 7.530 17.729 1.00 11.68 ? 67 PHE A CD2 1 +ATOM 526 C CE1 . PHE A 1 67 ? 39.196 8.506 15.604 1.00 16.84 ? 67 PHE A CE1 1 +ATOM 527 C CE2 . PHE A 1 67 ? 40.986 7.093 16.431 1.00 16.04 ? 67 PHE A CE2 1 +ATOM 528 C CZ . PHE A 1 67 ? 40.193 7.553 15.383 1.00 10.82 ? 67 PHE A CZ 1 +ATOM 529 N N . ASN A 1 68 ? 37.402 7.464 20.936 1.00 13.64 ? 68 ASN A N 1 +ATOM 530 C CA . ASN A 1 68 ? 36.489 6.302 21.080 1.00 6.60 ? 68 ASN A CA 1 +ATOM 531 C C . ASN A 1 68 ? 35.003 6.779 21.151 1.00 9.92 ? 68 ASN A C 1 +ATOM 532 O O . ASN A 1 68 ? 34.059 6.202 20.602 1.00 10.84 ? 68 ASN A O 1 +ATOM 533 C CB . ASN A 1 68 ? 36.765 5.499 22.383 1.00 18.22 ? 68 ASN A CB 1 +ATOM 534 C CG . ASN A 1 68 ? 37.973 4.610 22.257 1.00 39.43 ? 68 ASN A CG 1 +ATOM 535 O OD1 . ASN A 1 68 ? 38.227 4.149 21.163 1.00 24.27 ? 68 ASN A OD1 1 +ATOM 536 N ND2 . ASN A 1 68 ? 38.775 4.445 23.316 1.00 30.23 ? 68 ASN A ND2 1 +ATOM 537 N N . GLN A 1 69 ? 34.738 7.897 21.801 1.00 8.97 ? 69 GLN A N 1 +ATOM 538 C CA . GLN A 1 69 ? 33.326 8.344 21.877 1.00 9.61 ? 69 GLN A CA 1 +ATOM 539 C C . GLN A 1 69 ? 32.805 8.786 20.577 1.00 12.44 ? 69 GLN A C 1 +ATOM 540 O O . GLN A 1 69 ? 31.625 8.653 20.322 1.00 18.43 ? 69 GLN A O 1 +ATOM 541 C CB . GLN A 1 69 ? 33.154 9.577 22.779 1.00 12.03 ? 69 GLN A CB 1 +ATOM 542 C CG . GLN A 1 69 ? 33.488 9.138 24.210 1.00 12.91 ? 69 GLN A CG 1 +ATOM 543 C CD . GLN A 1 69 ? 33.667 10.248 25.240 1.00 31.87 ? 69 GLN A CD 1 +ATOM 544 O OE1 . GLN A 1 69 ? 33.772 9.989 26.443 1.00 20.41 ? 69 GLN A OE1 1 +ATOM 545 N NE2 . GLN A 1 69 ? 33.657 11.480 24.788 1.00 15.68 ? 69 GLN A NE2 1 +ATOM 546 N N . ASP A 1 70 ? 33.674 9.504 19.841 1.00 12.28 ? 70 ASP A N 1 +ATOM 547 C CA . ASP A 1 70 ? 33.256 10.049 18.569 1.00 11.35 ? 70 ASP A CA 1 +ATOM 548 C C . ASP A 1 70 ? 32.963 8.980 17.495 1.00 9.62 ? 70 ASP A C 1 +ATOM 549 O O . ASP A 1 70 ? 32.042 9.137 16.662 1.00 13.07 ? 70 ASP A O 1 +ATOM 550 C CB . ASP A 1 70 ? 34.233 11.109 18.018 1.00 11.57 ? 70 ASP A CB 1 +ATOM 551 C CG . ASP A 1 70 ? 34.305 12.346 18.886 1.00 17.08 ? 70 ASP A CG 1 +ATOM 552 O OD1 . ASP A 1 70 ? 33.468 12.711 19.628 1.00 19.01 ? 70 ASP A OD1 1 +ATOM 553 O OD2 . ASP A 1 70 ? 35.393 13.037 18.689 1.00 13.50 ? 70 ASP A OD2 1 +ATOM 554 N N . VAL A 1 71 ? 33.747 7.886 17.501 1.00 15.55 ? 71 VAL A N 1 +ATOM 555 C CA . VAL A 1 71 ? 33.534 6.795 16.523 1.00 11.60 ? 71 VAL A CA 1 +ATOM 556 C C . VAL A 1 71 ? 32.180 6.111 16.801 1.00 10.50 ? 71 VAL A C 1 +ATOM 557 O O . VAL A 1 71 ? 31.329 5.882 15.930 1.00 14.04 ? 71 VAL A O 1 +ATOM 558 C CB . VAL A 1 71 ? 34.730 5.785 16.428 1.00 10.39 ? 71 VAL A CB 1 +ATOM 559 C CG1 . VAL A 1 71 ? 34.377 4.665 15.409 1.00 10.77 ? 71 VAL A CG1 1 +ATOM 560 C CG2 . VAL A 1 71 ? 35.999 6.505 15.961 1.00 6.77 ? 71 VAL A CG2 1 +ATOM 561 N N . ASP A 1 72 ? 31.986 5.860 18.094 1.00 12.42 ? 72 ASP A N 1 +ATOM 562 C CA . ASP A 1 72 ? 30.774 5.224 18.582 1.00 12.86 ? 72 ASP A CA 1 +ATOM 563 C C . ASP A 1 72 ? 29.536 6.064 18.199 1.00 14.53 ? 72 ASP A C 1 +ATOM 564 O O . ASP A 1 72 ? 28.552 5.597 17.613 1.00 13.99 ? 72 ASP A O 1 +ATOM 565 C CB . ASP A 1 72 ? 30.938 4.976 20.098 1.00 15.32 ? 72 ASP A CB 1 +ATOM 566 C CG . ASP A 1 72 ? 29.855 4.105 20.762 1.00 30.74 ? 72 ASP A CG 1 +ATOM 567 O OD1 . ASP A 1 72 ? 29.331 3.162 20.006 1.00 72.75 ? 72 ASP A OD1 1 +ATOM 568 O OD2 . ASP A 1 72 ? 29.506 4.285 21.904 1.00 48.58 ? 72 ASP A OD2 1 +ATOM 569 N N . ALA A 1 73 ? 29.621 7.342 18.504 1.00 13.40 ? 73 ALA A N 1 +ATOM 570 C CA . ALA A 1 73 ? 28.570 8.269 18.183 1.00 11.28 ? 73 ALA A CA 1 +ATOM 571 C C . ALA A 1 73 ? 28.322 8.280 16.663 1.00 17.92 ? 73 ALA A C 1 +ATOM 572 O O . ALA A 1 73 ? 27.161 8.318 16.216 1.00 17.75 ? 73 ALA A O 1 +ATOM 573 C CB . ALA A 1 73 ? 29.032 9.682 18.618 1.00 14.24 ? 73 ALA A CB 1 +ATOM 574 N N . ALA A 1 74 ? 29.419 8.278 15.864 1.00 13.64 ? 74 ALA A N 1 +ATOM 575 C CA . ALA A 1 74 ? 29.310 8.252 14.393 1.00 16.77 ? 74 ALA A CA 1 +ATOM 576 C C . ALA A 1 74 ? 28.508 6.995 13.967 1.00 21.09 ? 74 ALA A C 1 +ATOM 577 O O . ALA A 1 74 ? 27.536 7.113 13.236 1.00 14.42 ? 74 ALA A O 1 +ATOM 578 C CB . ALA A 1 74 ? 30.664 8.285 13.663 1.00 11.51 ? 74 ALA A CB 1 +ATOM 579 N N . VAL A 1 75 ? 28.920 5.786 14.416 1.00 17.72 ? 75 VAL A N 1 +ATOM 580 C CA . VAL A 1 75 ? 28.187 4.535 14.076 1.00 26.10 ? 75 VAL A CA 1 +ATOM 581 C C . VAL A 1 75 ? 26.667 4.606 14.448 1.00 25.11 ? 75 VAL A C 1 +ATOM 582 O O . VAL A 1 75 ? 25.770 4.319 13.612 1.00 24.42 ? 75 VAL A O 1 +ATOM 583 C CB . VAL A 1 75 ? 28.835 3.265 14.641 1.00 34.15 ? 75 VAL A CB 1 +ATOM 584 C CG1 . VAL A 1 75 ? 28.037 1.965 14.267 1.00 15.31 ? 75 VAL A CG1 1 +ATOM 585 C CG2 . VAL A 1 75 ? 30.227 3.198 14.065 1.00 19.40 ? 75 VAL A CG2 1 +ATOM 586 N N . ARG A 1 76 ? 26.421 5.033 15.706 1.00 15.60 ? 76 ARG A N 1 +ATOM 587 C CA . ARG A 1 76 ? 25.111 5.157 16.325 1.00 21.17 ? 76 ARG A CA 1 +ATOM 588 C C . ARG A 1 76 ? 24.292 6.193 15.527 1.00 31.31 ? 76 ARG A C 1 +ATOM 589 O O . ARG A 1 76 ? 23.124 5.991 15.223 1.00 31.42 ? 76 ARG A O 1 +ATOM 590 C CB . ARG A 1 76 ? 25.148 5.212 17.916 1.00 17.28 ? 76 ARG A CB 1 +ATOM 591 C CG . ARG A 1 76 ? 25.261 3.834 18.707 1.00 47.78 ? 76 ARG A CG 1 +ATOM 592 C CD . ARG A 1 76 ? 25.472 3.844 20.265 1.00 72.41 ? 76 ARG A CD 1 +ATOM 593 N NE . ARG A 1 76 ? 26.614 4.617 20.808 1.00 88.84 ? 76 ARG A NE 1 +ATOM 594 C CZ . ARG A 1 76 ? 26.599 5.960 20.902 1.00 100.00 ? 76 ARG A CZ 1 +ATOM 595 N NH1 . ARG A 1 76 ? 25.558 6.666 20.471 1.00 100.00 ? 76 ARG A NH1 1 +ATOM 596 N NH2 . ARG A 1 76 ? 27.638 6.632 21.402 1.00 44.80 ? 76 ARG A NH2 1 +ATOM 597 N N . GLY A 1 77 ? 24.905 7.260 15.017 1.00 18.89 ? 77 GLY A N 1 +ATOM 598 C CA . GLY A 1 77 ? 24.124 8.176 14.196 1.00 18.89 ? 77 GLY A CA 1 +ATOM 599 C C . GLY A 1 77 ? 23.709 7.558 12.850 1.00 28.91 ? 77 GLY A C 1 +ATOM 600 O O . GLY A 1 77 ? 22.633 7.763 12.335 1.00 20.77 ? 77 GLY A O 1 +ATOM 601 N N . ILE A 1 78 ? 24.618 6.856 12.206 1.00 14.68 ? 78 ILE A N 1 +ATOM 602 C CA . ILE A 1 78 ? 24.299 6.115 10.978 1.00 20.61 ? 78 ILE A CA 1 +ATOM 603 C C . ILE A 1 78 ? 23.135 5.140 11.246 1.00 23.68 ? 78 ILE A C 1 +ATOM 604 O O . ILE A 1 78 ? 22.205 5.045 10.468 1.00 14.67 ? 78 ILE A O 1 +ATOM 605 C CB . ILE A 1 78 ? 25.504 5.247 10.539 1.00 16.28 ? 78 ILE A CB 1 +ATOM 606 C CG1 . ILE A 1 78 ? 26.507 6.217 9.901 1.00 11.98 ? 78 ILE A CG1 1 +ATOM 607 C CG2 . ILE A 1 78 ? 25.108 4.217 9.471 1.00 11.71 ? 78 ILE A CG2 1 +ATOM 608 C CD1 . ILE A 1 78 ? 27.903 5.607 9.745 1.00 14.75 ? 78 ILE A CD1 1 +ATOM 609 N N . LEU A 1 79 ? 23.211 4.378 12.345 1.00 17.30 ? 79 LEU A N 1 +ATOM 610 C CA . LEU A 1 79 ? 22.174 3.372 12.625 1.00 18.00 ? 79 LEU A CA 1 +ATOM 611 C C . LEU A 1 79 ? 20.827 3.944 12.875 1.00 30.74 ? 79 LEU A C 1 +ATOM 612 O O . LEU A 1 79 ? 19.845 3.278 12.624 1.00 33.58 ? 79 LEU A O 1 +ATOM 613 C CB . LEU A 1 79 ? 22.539 2.335 13.672 1.00 19.23 ? 79 LEU A CB 1 +ATOM 614 C CG . LEU A 1 79 ? 23.810 1.623 13.290 1.00 29.31 ? 79 LEU A CG 1 +ATOM 615 C CD1 . LEU A 1 79 ? 24.254 0.844 14.510 1.00 20.44 ? 79 LEU A CD1 1 +ATOM 616 C CD2 . LEU A 1 79 ? 23.626 0.742 12.054 1.00 18.24 ? 79 LEU A CD2 1 +ATOM 617 N N . ARG A 1 80 ? 20.795 5.184 13.352 1.00 21.60 ? 80 ARG A N 1 +ATOM 618 C CA . ARG A 1 80 ? 19.565 5.927 13.677 1.00 13.12 ? 80 ARG A CA 1 +ATOM 619 C C . ARG A 1 80 ? 19.053 6.765 12.530 1.00 32.62 ? 80 ARG A C 1 +ATOM 620 O O . ARG A 1 80 ? 18.022 7.387 12.642 1.00 38.98 ? 80 ARG A O 1 +ATOM 621 C CB . ARG A 1 80 ? 19.775 6.913 14.845 1.00 27.06 ? 80 ARG A CB 1 +ATOM 622 C CG . ARG A 1 80 ? 19.829 6.230 16.215 1.00 45.44 ? 80 ARG A CG 1 +ATOM 623 C CD . ARG A 1 80 ? 19.654 7.184 17.411 1.00 87.16 ? 80 ARG A CD 1 +ATOM 624 N NE . ARG A 1 80 ? 20.928 7.756 17.875 1.00 79.04 ? 80 ARG A NE 1 +ATOM 625 C CZ . ARG A 1 80 ? 21.498 8.928 17.485 1.00 100.00 ? 80 ARG A CZ 1 +ATOM 626 N NH1 . ARG A 1 80 ? 20.957 9.800 16.611 1.00 55.33 ? 80 ARG A NH1 1 +ATOM 627 N NH2 . ARG A 1 80 ? 22.679 9.236 18.004 1.00 48.71 ? 80 ARG A NH2 1 +ATOM 628 N N . ASN A 1 81 ? 19.798 6.837 11.462 1.00 17.47 ? 81 ASN A N 1 +ATOM 629 C CA . ASN A 1 81 ? 19.421 7.664 10.389 1.00 13.83 ? 81 ASN A CA 1 +ATOM 630 C C . ASN A 1 81 ? 18.704 6.890 9.284 1.00 47.91 ? 81 ASN A C 1 +ATOM 631 O O . ASN A 1 81 ? 19.209 5.899 8.771 1.00 21.00 ? 81 ASN A O 1 +ATOM 632 C CB . ASN A 1 81 ? 20.686 8.391 9.937 1.00 24.38 ? 81 ASN A CB 1 +ATOM 633 C CG . ASN A 1 81 ? 20.311 9.418 8.917 1.00 33.39 ? 81 ASN A CG 1 +ATOM 634 O OD1 . ASN A 1 81 ? 19.894 9.084 7.824 1.00 28.04 ? 81 ASN A OD1 1 +ATOM 635 N ND2 . ASN A 1 81 ? 20.350 10.683 9.300 1.00 24.19 ? 81 ASN A ND2 1 +ATOM 636 N N . ALA A 1 82 ? 17.488 7.296 8.930 1.00 27.50 ? 82 ALA A N 1 +ATOM 637 C CA . ALA A 1 82 ? 16.693 6.551 7.944 1.00 25.70 ? 82 ALA A CA 1 +ATOM 638 C C . ALA A 1 82 ? 17.301 6.489 6.576 1.00 15.81 ? 82 ALA A C 1 +ATOM 639 O O . ALA A 1 82 ? 17.056 5.576 5.803 1.00 28.35 ? 82 ALA A O 1 +ATOM 640 C CB . ALA A 1 82 ? 15.292 7.136 7.772 1.00 23.54 ? 82 ALA A CB 1 +ATOM 641 N N . LYS A 1 83 ? 18.108 7.467 6.251 1.00 22.10 ? 83 LYS A N 1 +ATOM 642 C CA . LYS A 1 83 ? 18.722 7.485 4.963 1.00 23.01 ? 83 LYS A CA 1 +ATOM 643 C C . LYS A 1 83 ? 20.046 6.748 4.974 1.00 18.36 ? 83 LYS A C 1 +ATOM 644 O O . LYS A 1 83 ? 20.577 6.339 3.948 1.00 20.44 ? 83 LYS A O 1 +ATOM 645 C CB . LYS A 1 83 ? 19.081 8.925 4.675 1.00 31.12 ? 83 LYS A CB 1 +ATOM 646 C CG . LYS A 1 83 ? 18.076 9.659 3.829 1.00 47.71 ? 83 LYS A CG 1 +ATOM 647 C CD . LYS A 1 83 ? 17.149 10.470 4.707 1.00 100.00 ? 83 LYS A CD 1 +ATOM 648 C CE . LYS A 1 83 ? 16.213 11.349 3.899 1.00 100.00 ? 83 LYS A CE 1 +ATOM 649 N NZ . LYS A 1 83 ? 16.886 12.533 3.333 1.00 100.00 ? 83 LYS A NZ 1 +ATOM 650 N N . LEU A 1 84 ? 20.637 6.654 6.133 1.00 17.12 ? 84 LEU A N 1 +ATOM 651 C CA . LEU A 1 84 ? 21.960 6.068 6.152 1.00 15.28 ? 84 LEU A CA 1 +ATOM 652 C C . LEU A 1 84 ? 21.985 4.592 6.447 1.00 12.72 ? 84 LEU A C 1 +ATOM 653 O O . LEU A 1 84 ? 22.795 3.842 5.910 1.00 15.21 ? 84 LEU A O 1 +ATOM 654 C CB . LEU A 1 84 ? 22.917 6.823 7.095 1.00 8.54 ? 84 LEU A CB 1 +ATOM 655 C CG . LEU A 1 84 ? 23.174 8.293 6.699 1.00 22.23 ? 84 LEU A CG 1 +ATOM 656 C CD1 . LEU A 1 84 ? 24.101 8.989 7.689 1.00 13.94 ? 84 LEU A CD1 1 +ATOM 657 C CD2 . LEU A 1 84 ? 23.884 8.367 5.365 1.00 8.67 ? 84 LEU A CD2 1 +ATOM 658 N N . LYS A 1 85 ? 21.149 4.220 7.388 1.00 15.78 ? 85 LYS A N 1 +ATOM 659 C CA . LYS A 1 85 ? 21.101 2.877 7.808 1.00 23.35 ? 85 LYS A CA 1 +ATOM 660 C C . LYS A 1 85 ? 21.025 1.827 6.677 1.00 13.61 ? 85 LYS A C 1 +ATOM 661 O O . LYS A 1 85 ? 21.736 0.834 6.617 1.00 15.11 ? 85 LYS A O 1 +ATOM 662 C CB . LYS A 1 85 ? 20.062 2.743 8.896 1.00 14.59 ? 85 LYS A CB 1 +ATOM 663 C CG . LYS A 1 85 ? 20.063 1.349 9.436 1.00 29.97 ? 85 LYS A CG 1 +ATOM 664 C CD . LYS A 1 85 ? 19.146 1.123 10.598 1.00 23.69 ? 85 LYS A CD 1 +ATOM 665 C CE . LYS A 1 85 ? 19.538 -0.216 11.197 1.00 43.05 ? 85 LYS A CE 1 +ATOM 666 N NZ . LYS A 1 85 ? 19.053 -1.314 10.370 1.00 40.66 ? 85 LYS A NZ 1 +ATOM 667 N N . PRO A 1 86 ? 20.147 1.993 5.762 1.00 19.50 ? 86 PRO A N 1 +ATOM 668 C CA . PRO A 1 86 ? 20.017 1.023 4.697 1.00 26.48 ? 86 PRO A CA 1 +ATOM 669 C C . PRO A 1 86 ? 21.254 0.943 3.857 1.00 17.38 ? 86 PRO A C 1 +ATOM 670 O O . PRO A 1 86 ? 21.586 -0.119 3.349 1.00 14.83 ? 86 PRO A O 1 +ATOM 671 C CB . PRO A 1 86 ? 18.897 1.515 3.794 1.00 15.66 ? 86 PRO A CB 1 +ATOM 672 C CG . PRO A 1 86 ? 18.299 2.718 4.522 1.00 29.48 ? 86 PRO A CG 1 +ATOM 673 C CD . PRO A 1 86 ? 19.249 3.142 5.624 1.00 17.13 ? 86 PRO A CD 1 +ATOM 674 N N . VAL A 1 87 ? 21.952 2.069 3.696 1.00 11.67 ? 87 VAL A N 1 +ATOM 675 C CA . VAL A 1 87 ? 23.199 2.047 2.910 1.00 23.76 ? 87 VAL A CA 1 +ATOM 676 C C . VAL A 1 87 ? 24.275 1.243 3.634 1.00 12.80 ? 87 VAL A C 1 +ATOM 677 O O . VAL A 1 87 ? 24.896 0.334 3.120 1.00 15.22 ? 87 VAL A O 1 +ATOM 678 C CB . VAL A 1 87 ? 23.712 3.431 2.453 1.00 24.99 ? 87 VAL A CB 1 +ATOM 679 C CG1 . VAL A 1 87 ? 24.964 3.290 1.546 1.00 16.68 ? 87 VAL A CG1 1 +ATOM 680 C CG2 . VAL A 1 87 ? 22.577 4.174 1.730 1.00 19.94 ? 87 VAL A CG2 1 +ATOM 681 N N . TYR A 1 88 ? 24.431 1.563 4.879 1.00 8.70 ? 88 TYR A N 1 +ATOM 682 C CA . TYR A 1 88 ? 25.357 0.913 5.733 1.00 14.49 ? 88 TYR A CA 1 +ATOM 683 C C . TYR A 1 88 ? 25.110 -0.598 5.760 1.00 18.47 ? 88 TYR A C 1 +ATOM 684 O O . TYR A 1 88 ? 26.042 -1.436 5.603 1.00 16.22 ? 88 TYR A O 1 +ATOM 685 C CB . TYR A 1 88 ? 25.158 1.549 7.131 1.00 10.74 ? 88 TYR A CB 1 +ATOM 686 C CG . TYR A 1 88 ? 26.197 1.089 8.153 1.00 22.09 ? 88 TYR A CG 1 +ATOM 687 C CD1 . TYR A 1 88 ? 27.469 1.657 8.197 1.00 20.43 ? 88 TYR A CD1 1 +ATOM 688 C CD2 . TYR A 1 88 ? 25.938 0.026 9.021 1.00 28.60 ? 88 TYR A CD2 1 +ATOM 689 C CE1 . TYR A 1 88 ? 28.388 1.226 9.156 1.00 15.24 ? 88 TYR A CE1 1 +ATOM 690 C CE2 . TYR A 1 88 ? 26.875 -0.445 9.939 1.00 35.94 ? 88 TYR A CE2 1 +ATOM 691 C CZ . TYR A 1 88 ? 28.126 0.158 10.008 1.00 44.59 ? 88 TYR A CZ 1 +ATOM 692 O OH . TYR A 1 88 ? 29.064 -0.266 10.918 1.00 33.01 ? 88 TYR A OH 1 +ATOM 693 N N . ASP A 1 89 ? 23.836 -0.977 5.984 1.00 19.17 ? 89 ASP A N 1 +ATOM 694 C CA . ASP A 1 89 ? 23.503 -2.396 6.065 1.00 8.42 ? 89 ASP A CA 1 +ATOM 695 C C . ASP A 1 89 ? 23.823 -3.118 4.788 1.00 16.51 ? 89 ASP A C 1 +ATOM 696 O O . ASP A 1 89 ? 24.217 -4.266 4.835 1.00 18.55 ? 89 ASP A O 1 +ATOM 697 C CB . ASP A 1 89 ? 22.031 -2.598 6.399 1.00 13.30 ? 89 ASP A CB 1 +ATOM 698 C CG . ASP A 1 89 ? 21.570 -2.307 7.797 1.00 22.63 ? 89 ASP A CG 1 +ATOM 699 O OD1 . ASP A 1 89 ? 22.507 -2.241 8.681 1.00 21.38 ? 89 ASP A OD1 1 +ATOM 700 O OD2 . ASP A 1 89 ? 20.392 -2.249 8.063 1.00 26.02 ? 89 ASP A OD2 1 +ATOM 701 N N . SER A 1 90 ? 23.675 -2.440 3.647 1.00 10.88 ? 90 SER A N 1 +ATOM 702 C CA . SER A 1 90 ? 23.982 -3.090 2.399 1.00 13.31 ? 90 SER A CA 1 +ATOM 703 C C . SER A 1 90 ? 25.448 -3.326 2.112 1.00 16.27 ? 90 SER A C 1 +ATOM 704 O O . SER A 1 90 ? 25.784 -4.076 1.203 1.00 12.44 ? 90 SER A O 1 +ATOM 705 C CB . SER A 1 90 ? 23.357 -2.394 1.197 1.00 19.92 ? 90 SER A CB 1 +ATOM 706 O OG . SER A 1 90 ? 24.075 -1.204 0.882 1.00 11.65 ? 90 SER A OG 1 +ATOM 707 N N . LEU A 1 91 ? 26.349 -2.584 2.781 1.00 11.54 ? 91 LEU A N 1 +ATOM 708 C CA . LEU A 1 91 ? 27.782 -2.585 2.508 1.00 14.06 ? 91 LEU A CA 1 +ATOM 709 C C . LEU A 1 91 ? 28.612 -3.673 3.182 1.00 12.72 ? 91 LEU A C 1 +ATOM 710 O O . LEU A 1 91 ? 28.257 -4.131 4.290 1.00 15.85 ? 91 LEU A O 1 +ATOM 711 C CB . LEU A 1 91 ? 28.379 -1.168 2.888 1.00 19.66 ? 91 LEU A CB 1 +ATOM 712 C CG . LEU A 1 91 ? 27.933 0.076 2.031 1.00 17.88 ? 91 LEU A CG 1 +ATOM 713 C CD1 . LEU A 1 91 ? 28.544 1.361 2.621 1.00 17.88 ? 91 LEU A CD1 1 +ATOM 714 C CD2 . LEU A 1 91 ? 28.360 -0.072 0.565 1.00 12.13 ? 91 LEU A CD2 1 +ATOM 715 N N . ASP A 1 92 ? 29.731 -4.041 2.534 1.00 13.98 ? 92 ASP A N 1 +ATOM 716 C CA . ASP A 1 92 ? 30.686 -4.982 3.125 1.00 9.45 ? 92 ASP A CA 1 +ATOM 717 C C . ASP A 1 92 ? 31.513 -4.286 4.216 1.00 18.19 ? 92 ASP A C 1 +ATOM 718 O O . ASP A 1 92 ? 31.415 -3.071 4.430 1.00 14.02 ? 92 ASP A O 1 +ATOM 719 C CB . ASP A 1 92 ? 31.629 -5.543 2.098 1.00 14.03 ? 92 ASP A CB 1 +ATOM 720 C CG . ASP A 1 92 ? 32.356 -4.392 1.408 1.00 18.85 ? 92 ASP A CG 1 +ATOM 721 O OD1 . ASP A 1 92 ? 31.706 -3.914 0.361 1.00 14.12 ? 92 ASP A OD1 1 +ATOM 722 O OD2 . ASP A 1 92 ? 33.446 -3.940 1.781 1.00 16.14 ? 92 ASP A OD2 1 +ATOM 723 N N . ALA A 1 93 ? 32.338 -5.021 4.935 1.00 14.67 ? 93 ALA A N 1 +ATOM 724 C CA . ALA A 1 93 ? 33.025 -4.375 6.022 1.00 15.52 ? 93 ALA A CA 1 +ATOM 725 C C . ALA A 1 93 ? 33.981 -3.231 5.659 1.00 9.99 ? 93 ALA A C 1 +ATOM 726 O O . ALA A 1 93 ? 34.080 -2.245 6.405 1.00 20.06 ? 93 ALA A O 1 +ATOM 727 C CB . ALA A 1 93 ? 33.597 -5.339 7.051 1.00 19.57 ? 93 ALA A CB 1 +ATOM 728 N N . VAL A 1 94 ? 34.712 -3.333 4.539 1.00 13.16 ? 94 VAL A N 1 +ATOM 729 C CA . VAL A 1 94 ? 35.642 -2.227 4.264 1.00 12.81 ? 94 VAL A CA 1 +ATOM 730 C C . VAL A 1 94 ? 34.891 -0.925 3.957 1.00 19.41 ? 94 VAL A C 1 +ATOM 731 O O . VAL A 1 94 ? 35.164 0.177 4.488 1.00 17.18 ? 94 VAL A O 1 +ATOM 732 C CB . VAL A 1 94 ? 36.692 -2.650 3.223 1.00 16.38 ? 94 VAL A CB 1 +ATOM 733 C CG1 . VAL A 1 94 ? 37.691 -1.513 2.891 1.00 12.47 ? 94 VAL A CG1 1 +ATOM 734 C CG2 . VAL A 1 94 ? 37.440 -3.822 3.820 1.00 15.65 ? 94 VAL A CG2 1 +ATOM 735 N N . ARG A 1 95 ? 33.934 -1.086 3.057 1.00 12.78 ? 95 ARG A N 1 +ATOM 736 C CA . ARG A 1 95 ? 33.100 0.017 2.614 1.00 13.48 ? 95 ARG A CA 1 +ATOM 737 C C . ARG A 1 95 ? 32.401 0.685 3.738 1.00 15.93 ? 95 ARG A C 1 +ATOM 738 O O . ARG A 1 95 ? 32.239 1.891 3.678 1.00 15.59 ? 95 ARG A O 1 +ATOM 739 C CB . ARG A 1 95 ? 32.181 -0.323 1.440 1.00 13.69 ? 95 ARG A CB 1 +ATOM 740 C CG . ARG A 1 95 ? 32.993 -0.572 0.179 1.00 9.99 ? 95 ARG A CG 1 +ATOM 741 C CD . ARG A 1 95 ? 32.093 -0.945 -0.977 1.00 12.05 ? 95 ARG A CD 1 +ATOM 742 N NE . ARG A 1 95 ? 32.763 -1.033 -2.253 1.00 11.22 ? 95 ARG A NE 1 +ATOM 743 C CZ . ARG A 1 95 ? 33.206 -2.177 -2.787 1.00 21.05 ? 95 ARG A CZ 1 +ATOM 744 N NH1 . ARG A 1 95 ? 33.088 -3.319 -2.107 1.00 18.44 ? 95 ARG A NH1 1 +ATOM 745 N NH2 . ARG A 1 95 ? 33.794 -2.183 -4.007 1.00 11.37 ? 95 ARG A NH2 1 +ATOM 746 N N . ARG A 1 96 ? 31.923 -0.072 4.729 1.00 13.95 ? 96 ARG A N 1 +ATOM 747 C CA . ARG A 1 96 ? 31.258 0.522 5.895 1.00 16.10 ? 96 ARG A CA 1 +ATOM 748 C C . ARG A 1 96 ? 32.177 1.570 6.588 1.00 14.67 ? 96 ARG A C 1 +ATOM 749 O O . ARG A 1 96 ? 31.756 2.645 7.018 1.00 15.86 ? 96 ARG A O 1 +ATOM 750 C CB . ARG A 1 96 ? 30.884 -0.573 6.900 1.00 13.75 ? 96 ARG A CB 1 +ATOM 751 C CG . ARG A 1 96 ? 29.583 -1.236 6.536 1.00 13.65 ? 96 ARG A CG 1 +ATOM 752 C CD . ARG A 1 96 ? 29.305 -2.465 7.406 1.00 22.16 ? 96 ARG A CD 1 +ATOM 753 N NE . ARG A 1 96 ? 28.118 -3.132 6.903 1.00 27.29 ? 96 ARG A NE 1 +ATOM 754 C CZ . ARG A 1 96 ? 27.507 -4.107 7.519 1.00 48.85 ? 96 ARG A CZ 1 +ATOM 755 N NH1 . ARG A 1 96 ? 27.940 -4.561 8.683 1.00 33.05 ? 96 ARG A NH1 1 +ATOM 756 N NH2 . ARG A 1 96 ? 26.435 -4.646 6.947 1.00 22.93 ? 96 ARG A NH2 1 +ATOM 757 N N . CYS A 1 97 ? 33.473 1.213 6.663 1.00 10.31 ? 97 CYS A N 1 +ATOM 758 C CA . CYS A 1 97 ? 34.527 2.077 7.168 1.00 8.95 ? 97 CYS A CA 1 +ATOM 759 C C . CYS A 1 97 ? 34.584 3.418 6.413 1.00 8.09 ? 97 CYS A C 1 +ATOM 760 O O . CYS A 1 97 ? 34.758 4.503 7.025 1.00 9.84 ? 97 CYS A O 1 +ATOM 761 C CB . CYS A 1 97 ? 35.896 1.339 7.085 1.00 10.17 ? 97 CYS A CB 1 +ATOM 762 S SG . CYS A 1 97 ? 35.989 0.192 8.491 1.00 18.07 ? 97 CYS A SG 1 +ATOM 763 N N . ALA A 1 98 ? 34.435 3.328 5.079 1.00 12.79 ? 98 ALA A N 1 +ATOM 764 C CA . ALA A 1 98 ? 34.433 4.528 4.261 1.00 12.73 ? 98 ALA A CA 1 +ATOM 765 C C . ALA A 1 98 ? 33.246 5.461 4.600 1.00 20.10 ? 98 ALA A C 1 +ATOM 766 O O . ALA A 1 98 ? 33.357 6.699 4.578 1.00 12.23 ? 98 ALA A O 1 +ATOM 767 C CB . ALA A 1 98 ? 34.416 4.201 2.761 1.00 10.08 ? 98 ALA A CB 1 +ATOM 768 N N . LEU A 1 99 ? 32.075 4.887 4.893 1.00 10.58 ? 99 LEU A N 1 +ATOM 769 C CA . LEU A 1 99 ? 30.892 5.685 5.222 1.00 8.54 ? 99 LEU A CA 1 +ATOM 770 C C . LEU A 1 99 ? 31.059 6.267 6.592 1.00 8.27 ? 99 LEU A C 1 +ATOM 771 O O . LEU A 1 99 ? 30.727 7.447 6.797 1.00 15.49 ? 99 LEU A O 1 +ATOM 772 C CB . LEU A 1 99 ? 29.567 4.790 5.153 1.00 8.55 ? 99 LEU A CB 1 +ATOM 773 C CG . LEU A 1 99 ? 28.224 5.521 5.195 1.00 12.03 ? 99 LEU A CG 1 +ATOM 774 C CD1 . LEU A 1 99 ? 28.086 6.433 4.001 1.00 25.85 ? 99 LEU A CD1 1 +ATOM 775 C CD2 . LEU A 1 99 ? 27.077 4.491 5.250 1.00 23.83 ? 99 LEU A CD2 1 +ATOM 776 N N . ILE A 1 100 ? 31.628 5.466 7.507 1.00 7.67 ? 100 ILE A N 1 +ATOM 777 C CA . ILE A 1 100 ? 31.819 5.983 8.856 1.00 9.12 ? 100 ILE A CA 1 +ATOM 778 C C . ILE A 1 100 ? 32.796 7.203 8.790 1.00 13.65 ? 100 ILE A C 1 +ATOM 779 O O . ILE A 1 100 ? 32.607 8.246 9.458 1.00 13.05 ? 100 ILE A O 1 +ATOM 780 C CB . ILE A 1 100 ? 32.338 4.914 9.823 1.00 18.41 ? 100 ILE A CB 1 +ATOM 781 C CG1 . ILE A 1 100 ? 31.348 3.738 10.029 1.00 8.55 ? 100 ILE A CG1 1 +ATOM 782 C CG2 . ILE A 1 100 ? 32.715 5.555 11.166 1.00 12.80 ? 100 ILE A CG2 1 +ATOM 783 C CD1 . ILE A 1 100 ? 31.967 2.600 10.845 1.00 9.21 ? 100 ILE A CD1 1 +ATOM 784 N N . ASN A 1 101 ? 33.816 7.094 7.940 1.00 16.40 ? 101 ASN A N 1 +ATOM 785 C CA . ASN A 1 101 ? 34.779 8.179 7.801 1.00 8.49 ? 101 ASN A CA 1 +ATOM 786 C C . ASN A 1 101 ? 34.067 9.455 7.351 1.00 10.68 ? 101 ASN A C 1 +ATOM 787 O O . ASN A 1 101 ? 34.256 10.496 7.944 1.00 13.94 ? 101 ASN A O 1 +ATOM 788 C CB . ASN A 1 101 ? 35.861 7.692 6.849 1.00 8.71 ? 101 ASN A CB 1 +ATOM 789 C CG . ASN A 1 101 ? 37.093 8.562 6.752 1.00 19.86 ? 101 ASN A CG 1 +ATOM 790 O OD1 . ASN A 1 101 ? 36.975 9.792 6.590 1.00 10.02 ? 101 ASN A OD1 1 +ATOM 791 N ND2 . ASN A 1 101 ? 38.255 7.947 6.870 1.00 10.27 ? 101 ASN A ND2 1 +ATOM 792 N N . MET A 1 102 ? 33.222 9.381 6.351 1.00 6.98 ? 102 MET A N 1 +ATOM 793 C CA . MET A 1 102 ? 32.542 10.578 5.928 1.00 18.76 ? 102 MET A CA 1 +ATOM 794 C C . MET A 1 102 ? 31.712 11.213 7.028 1.00 17.41 ? 102 MET A C 1 +ATOM 795 O O . MET A 1 102 ? 31.650 12.453 7.170 1.00 13.17 ? 102 MET A O 1 +ATOM 796 C CB . MET A 1 102 ? 31.620 10.323 4.708 1.00 12.33 ? 102 MET A CB 1 +ATOM 797 C CG . MET A 1 102 ? 32.387 10.023 3.442 1.00 13.48 ? 102 MET A CG 1 +ATOM 798 S SD . MET A 1 102 ? 31.289 9.692 2.042 1.00 18.21 ? 102 MET A SD 1 +ATOM 799 C CE . MET A 1 102 ? 30.612 11.348 1.770 1.00 18.40 ? 102 MET A CE 1 +ATOM 800 N N . VAL A 1 103 ? 31.002 10.328 7.755 1.00 17.39 ? 103 VAL A N 1 +ATOM 801 C CA . VAL A 1 103 ? 30.128 10.738 8.822 1.00 18.46 ? 103 VAL A CA 1 +ATOM 802 C C . VAL A 1 103 ? 30.897 11.449 9.893 1.00 25.08 ? 103 VAL A C 1 +ATOM 803 O O . VAL A 1 103 ? 30.483 12.527 10.258 1.00 21.17 ? 103 VAL A O 1 +ATOM 804 C CB . VAL A 1 103 ? 29.165 9.658 9.343 1.00 15.06 ? 103 VAL A CB 1 +ATOM 805 C CG1 . VAL A 1 103 ? 28.415 10.144 10.586 1.00 14.56 ? 103 VAL A CG1 1 +ATOM 806 C CG2 . VAL A 1 103 ? 28.160 9.318 8.235 1.00 13.00 ? 103 VAL A CG2 1 +ATOM 807 N N . PHE A 1 104 ? 32.037 10.874 10.323 1.00 12.16 ? 104 PHE A N 1 +ATOM 808 C CA . PHE A 1 104 ? 32.894 11.455 11.316 1.00 11.65 ? 104 PHE A CA 1 +ATOM 809 C C . PHE A 1 104 ? 33.357 12.881 10.943 1.00 18.01 ? 104 PHE A C 1 +ATOM 810 O O . PHE A 1 104 ? 33.375 13.792 11.750 1.00 15.49 ? 104 PHE A O 1 +ATOM 811 C CB . PHE A 1 104 ? 34.109 10.521 11.430 1.00 13.18 ? 104 PHE A CB 1 +ATOM 812 C CG . PHE A 1 104 ? 35.042 10.946 12.524 1.00 11.65 ? 104 PHE A CG 1 +ATOM 813 C CD1 . PHE A 1 104 ? 36.039 11.903 12.297 1.00 11.01 ? 104 PHE A CD1 1 +ATOM 814 C CD2 . PHE A 1 104 ? 34.985 10.334 13.778 1.00 12.78 ? 104 PHE A CD2 1 +ATOM 815 C CE1 . PHE A 1 104 ? 36.901 12.262 13.340 1.00 13.96 ? 104 PHE A CE1 1 +ATOM 816 C CE2 . PHE A 1 104 ? 35.870 10.673 14.807 1.00 18.82 ? 104 PHE A CE2 1 +ATOM 817 C CZ . PHE A 1 104 ? 36.815 11.680 14.607 1.00 11.63 ? 104 PHE A CZ 1 +ATOM 818 N N . GLN A 1 105 ? 33.664 13.090 9.666 1.00 12.12 ? 105 GLN A N 1 +ATOM 819 C CA . GLN A 1 105 ? 34.174 14.332 9.129 1.00 19.86 ? 105 GLN A CA 1 +ATOM 820 C C . GLN A 1 105 ? 33.101 15.340 8.896 1.00 22.86 ? 105 GLN A C 1 +ATOM 821 O O . GLN A 1 105 ? 33.288 16.491 9.150 1.00 16.35 ? 105 GLN A O 1 +ATOM 822 C CB . GLN A 1 105 ? 34.762 14.088 7.710 1.00 15.76 ? 105 GLN A CB 1 +ATOM 823 C CG . GLN A 1 105 ? 35.548 15.303 7.178 1.00 12.68 ? 105 GLN A CG 1 +ATOM 824 C CD . GLN A 1 105 ? 36.169 15.207 5.786 1.00 15.95 ? 105 GLN A CD 1 +ATOM 825 O OE1 . GLN A 1 105 ? 36.171 14.187 5.120 1.00 19.89 ? 105 GLN A OE1 1 +ATOM 826 N NE2 . GLN A 1 105 ? 36.731 16.312 5.345 1.00 20.41 ? 105 GLN A NE2 1 +ATOM 827 N N . MET A 1 106 ? 32.018 14.930 8.302 1.00 18.32 ? 106 MET A N 1 +ATOM 828 C CA . MET A 1 106 ? 30.995 15.870 7.924 1.00 16.89 ? 106 MET A CA 1 +ATOM 829 C C . MET A 1 106 ? 29.632 15.813 8.579 1.00 27.67 ? 106 MET A C 1 +ATOM 830 O O . MET A 1 106 ? 28.796 16.626 8.273 1.00 20.86 ? 106 MET A O 1 +ATOM 831 C CB . MET A 1 106 ? 30.968 16.046 6.397 1.00 16.11 ? 106 MET A CB 1 +ATOM 832 C CG . MET A 1 106 ? 30.461 14.983 5.457 1.00 31.07 ? 106 MET A CG 1 +ATOM 833 S SD . MET A 1 106 ? 30.957 15.504 3.780 1.00 40.58 ? 106 MET A SD 1 +ATOM 834 C CE . MET A 1 106 ? 31.434 13.953 2.999 1.00 72.49 ? 106 MET A CE 1 +ATOM 835 N N . GLY A 1 107 ? 29.450 14.906 9.521 1.00 19.67 ? 107 GLY A N 1 +ATOM 836 C CA . GLY A 1 107 ? 28.214 14.785 10.215 1.00 17.26 ? 107 GLY A CA 1 +ATOM 837 C C . GLY A 1 107 ? 27.187 14.077 9.356 1.00 13.74 ? 107 GLY A C 1 +ATOM 838 O O . GLY A 1 107 ? 27.254 14.055 8.138 1.00 19.88 ? 107 GLY A O 1 +ATOM 839 N N . GLU A 1 108 ? 26.269 13.464 10.067 1.00 19.97 ? 108 GLU A N 1 +ATOM 840 C CA . GLU A 1 108 ? 25.157 12.649 9.594 1.00 29.08 ? 108 GLU A CA 1 +ATOM 841 C C . GLU A 1 108 ? 24.340 13.410 8.565 1.00 31.29 ? 108 GLU A C 1 +ATOM 842 O O . GLU A 1 108 ? 24.004 12.960 7.461 1.00 25.58 ? 108 GLU A O 1 +ATOM 843 C CB . GLU A 1 108 ? 24.339 12.181 10.849 1.00 27.08 ? 108 GLU A CB 1 +ATOM 844 C CG . GLU A 1 108 ? 23.212 11.170 10.636 1.00 57.40 ? 108 GLU A CG 1 +ATOM 845 C CD . GLU A 1 108 ? 22.280 11.187 11.819 1.00 100.00 ? 108 GLU A CD 1 +ATOM 846 O OE1 . GLU A 1 108 ? 22.942 11.296 12.936 1.00 100.00 ? 108 GLU A OE1 1 +ATOM 847 O OE2 . GLU A 1 108 ? 21.062 11.161 11.749 1.00 65.18 ? 108 GLU A OE2 1 +ATOM 848 N N . THR A 1 109 ? 24.053 14.631 8.928 1.00 33.17 ? 109 THR A N 1 +ATOM 849 C CA . THR A 1 109 ? 23.254 15.465 8.086 1.00 26.77 ? 109 THR A CA 1 +ATOM 850 C C . THR A 1 109 ? 23.880 15.710 6.745 1.00 31.61 ? 109 THR A C 1 +ATOM 851 O O . THR A 1 109 ? 23.228 15.569 5.701 1.00 37.92 ? 109 THR A O 1 +ATOM 852 C CB . THR A 1 109 ? 22.759 16.743 8.811 1.00 30.42 ? 109 THR A CB 1 +ATOM 853 O OG1 . THR A 1 109 ? 22.051 16.334 9.967 1.00 54.26 ? 109 THR A OG1 1 +ATOM 854 C CG2 . THR A 1 109 ? 21.788 17.476 7.902 1.00 25.71 ? 109 THR A CG2 1 +ATOM 855 N N . GLY A 1 110 ? 25.165 16.052 6.797 1.00 25.17 ? 110 GLY A N 1 +ATOM 856 C CA . GLY A 1 110 ? 25.887 16.319 5.596 1.00 25.03 ? 110 GLY A CA 1 +ATOM 857 C C . GLY A 1 110 ? 25.932 15.120 4.659 1.00 32.87 ? 110 GLY A C 1 +ATOM 858 O O . GLY A 1 110 ? 25.681 15.247 3.463 1.00 27.67 ? 110 GLY A O 1 +ATOM 859 N N . VAL A 1 111 ? 26.307 13.951 5.183 1.00 29.90 ? 111 VAL A N 1 +ATOM 860 C CA . VAL A 1 111 ? 26.405 12.741 4.342 1.00 22.18 ? 111 VAL A CA 1 +ATOM 861 C C . VAL A 1 111 ? 25.047 12.365 3.758 1.00 23.06 ? 111 VAL A C 1 +ATOM 862 O O . VAL A 1 111 ? 24.918 12.023 2.545 1.00 14.18 ? 111 VAL A O 1 +ATOM 863 C CB . VAL A 1 111 ? 27.020 11.574 5.100 1.00 23.27 ? 111 VAL A CB 1 +ATOM 864 C CG1 . VAL A 1 111 ? 27.149 10.392 4.146 1.00 16.73 ? 111 VAL A CG1 1 +ATOM 865 C CG2 . VAL A 1 111 ? 28.403 11.985 5.577 1.00 16.03 ? 111 VAL A CG2 1 +ATOM 866 N N . ALA A 1 112 ? 24.031 12.468 4.663 1.00 18.57 ? 112 ALA A N 1 +ATOM 867 C CA . ALA A 1 112 ? 22.642 12.173 4.305 1.00 27.64 ? 112 ALA A CA 1 +ATOM 868 C C . ALA A 1 112 ? 22.215 13.005 3.092 1.00 37.67 ? 112 ALA A C 1 +ATOM 869 O O . ALA A 1 112 ? 21.398 12.564 2.268 1.00 39.05 ? 112 ALA A O 1 +ATOM 870 C CB . ALA A 1 112 ? 21.684 12.134 5.510 1.00 29.23 ? 112 ALA A CB 1 +ATOM 871 N N . GLY A 1 113 ? 22.878 14.166 2.912 1.00 28.71 ? 113 GLY A N 1 +ATOM 872 C CA . GLY A 1 113 ? 22.650 14.998 1.740 1.00 24.64 ? 113 GLY A CA 1 +ATOM 873 C C . GLY A 1 113 ? 23.197 14.453 0.384 1.00 51.57 ? 113 GLY A C 1 +ATOM 874 O O . GLY A 1 113 ? 22.834 14.953 -0.683 1.00 41.16 ? 113 GLY A O 1 +ATOM 875 N N . PHE A 1 114 ? 24.097 13.465 0.383 1.00 23.00 ? 114 PHE A N 1 +ATOM 876 C CA . PHE A 1 114 ? 24.613 12.934 -0.883 1.00 15.01 ? 114 PHE A CA 1 +ATOM 877 C C . PHE A 1 114 ? 23.611 11.885 -1.446 1.00 22.23 ? 114 PHE A C 1 +ATOM 878 O O . PHE A 1 114 ? 23.936 10.742 -1.722 1.00 20.73 ? 114 PHE A O 1 +ATOM 879 C CB . PHE A 1 114 ? 25.968 12.273 -0.599 1.00 21.59 ? 114 PHE A CB 1 +ATOM 880 C CG . PHE A 1 114 ? 27.148 13.223 -0.325 1.00 23.73 ? 114 PHE A CG 1 +ATOM 881 C CD1 . PHE A 1 114 ? 27.106 14.259 0.603 1.00 45.00 ? 114 PHE A CD1 1 +ATOM 882 C CD2 . PHE A 1 114 ? 28.323 13.069 -1.052 1.00 22.32 ? 114 PHE A CD2 1 +ATOM 883 C CE1 . PHE A 1 114 ? 28.223 15.075 0.780 1.00 27.14 ? 114 PHE A CE1 1 +ATOM 884 C CE2 . PHE A 1 114 ? 29.418 13.928 -0.967 1.00 35.33 ? 114 PHE A CE2 1 +ATOM 885 C CZ . PHE A 1 114 ? 29.362 14.942 -0.016 1.00 26.95 ? 114 PHE A CZ 1 +ATOM 886 N N . THR A 1 115 ? 22.373 12.256 -1.615 1.00 15.67 ? 115 THR A N 1 +ATOM 887 C CA . THR A 1 115 ? 21.315 11.376 -2.101 1.00 10.05 ? 115 THR A CA 1 +ATOM 888 C C . THR A 1 115 ? 21.655 10.457 -3.259 1.00 25.00 ? 115 THR A C 1 +ATOM 889 O O . THR A 1 115 ? 21.420 9.257 -3.209 1.00 17.35 ? 115 THR A O 1 +ATOM 890 C CB . THR A 1 115 ? 20.117 12.189 -2.591 1.00 24.78 ? 115 THR A CB 1 +ATOM 891 O OG1 . THR A 1 115 ? 19.663 12.991 -1.560 1.00 30.94 ? 115 THR A OG1 1 +ATOM 892 C CG2 . THR A 1 115 ? 19.060 11.191 -2.969 1.00 27.40 ? 115 THR A CG2 1 +ATOM 893 N N . ASN A 1 116 ? 22.138 11.045 -4.344 1.00 17.69 ? 116 ASN A N 1 +ATOM 894 C CA . ASN A 1 116 ? 22.518 10.277 -5.556 1.00 20.91 ? 116 ASN A CA 1 +ATOM 895 C C . ASN A 1 116 ? 23.622 9.238 -5.364 1.00 21.08 ? 116 ASN A C 1 +ATOM 896 O O . ASN A 1 116 ? 23.524 8.109 -5.877 1.00 16.14 ? 116 ASN A O 1 +ATOM 897 C CB . ASN A 1 116 ? 22.748 11.153 -6.838 1.00 16.67 ? 116 ASN A CB 1 +ATOM 898 C CG . ASN A 1 116 ? 21.552 12.124 -7.057 1.00 34.11 ? 116 ASN A CG 1 +ATOM 899 O OD1 . ASN A 1 116 ? 20.384 11.718 -7.010 1.00 27.42 ? 116 ASN A OD1 1 +ATOM 900 N ND2 . ASN A 1 116 ? 21.768 13.413 -7.243 1.00 16.24 ? 116 ASN A ND2 1 +ATOM 901 N N . SER A 1 117 ? 24.698 9.649 -4.667 1.00 16.61 ? 117 SER A N 1 +ATOM 902 C CA . SER A 1 117 ? 25.865 8.757 -4.405 1.00 14.25 ? 117 SER A CA 1 +ATOM 903 C C . SER A 1 117 ? 25.423 7.620 -3.516 1.00 12.52 ? 117 SER A C 1 +ATOM 904 O O . SER A 1 117 ? 25.869 6.500 -3.706 1.00 16.67 ? 117 SER A O 1 +ATOM 905 C CB . SER A 1 117 ? 27.019 9.423 -3.657 1.00 12.77 ? 117 SER A CB 1 +ATOM 906 O OG . SER A 1 117 ? 27.464 10.588 -4.280 1.00 27.55 ? 117 SER A OG 1 +ATOM 907 N N . LEU A 1 118 ? 24.579 7.937 -2.505 1.00 18.85 ? 118 LEU A N 1 +ATOM 908 C CA . LEU A 1 118 ? 24.051 6.944 -1.566 1.00 18.76 ? 118 LEU A CA 1 +ATOM 909 C C . LEU A 1 118 ? 23.290 5.869 -2.318 1.00 18.86 ? 118 LEU A C 1 +ATOM 910 O O . LEU A 1 118 ? 23.421 4.686 -2.062 1.00 17.52 ? 118 LEU A O 1 +ATOM 911 C CB . LEU A 1 118 ? 23.167 7.600 -0.483 1.00 21.16 ? 118 LEU A CB 1 +ATOM 912 C CG . LEU A 1 118 ? 23.974 8.473 0.507 1.00 18.16 ? 118 LEU A CG 1 +ATOM 913 C CD1 . LEU A 1 118 ? 23.048 9.103 1.553 1.00 21.98 ? 118 LEU A CD1 1 +ATOM 914 C CD2 . LEU A 1 118 ? 25.027 7.646 1.256 1.00 11.78 ? 118 LEU A CD2 1 +ATOM 915 N N . ARG A 1 119 ? 22.518 6.284 -3.292 1.00 10.92 ? 119 ARG A N 1 +ATOM 916 C CA . ARG A 1 119 ? 21.707 5.370 -4.095 1.00 24.36 ? 119 ARG A CA 1 +ATOM 917 C C . ARG A 1 119 ? 22.585 4.468 -4.914 1.00 27.58 ? 119 ARG A C 1 +ATOM 918 O O . ARG A 1 119 ? 22.362 3.256 -5.035 1.00 18.78 ? 119 ARG A O 1 +ATOM 919 C CB . ARG A 1 119 ? 20.827 6.181 -5.044 1.00 22.67 ? 119 ARG A CB 1 +ATOM 920 C CG . ARG A 1 119 ? 19.846 5.342 -5.830 1.00 39.64 ? 119 ARG A CG 1 +ATOM 921 C CD . ARG A 1 119 ? 18.977 6.171 -6.779 1.00 76.09 ? 119 ARG A CD 1 +ATOM 922 N NE . ARG A 1 119 ? 19.693 6.411 -8.020 1.00 100.00 ? 119 ARG A NE 1 +ATOM 923 C CZ . ARG A 1 119 ? 20.341 7.541 -8.283 1.00 100.00 ? 119 ARG A CZ 1 +ATOM 924 N NH1 . ARG A 1 119 ? 20.308 8.581 -7.448 1.00 98.11 ? 119 ARG A NH1 1 +ATOM 925 N NH2 . ARG A 1 119 ? 21.003 7.651 -9.433 1.00 100.00 ? 119 ARG A NH2 1 +ATOM 926 N N . MET A 1 120 ? 23.634 5.080 -5.464 1.00 16.29 ? 120 MET A N 1 +ATOM 927 C CA . MET A 1 120 ? 24.547 4.314 -6.267 1.00 15.38 ? 120 MET A CA 1 +ATOM 928 C C . MET A 1 120 ? 25.343 3.336 -5.411 1.00 16.91 ? 120 MET A C 1 +ATOM 929 O O . MET A 1 120 ? 25.615 2.217 -5.792 1.00 17.16 ? 120 MET A O 1 +ATOM 930 C CB . MET A 1 120 ? 25.478 5.199 -7.124 1.00 17.41 ? 120 MET A CB 1 +ATOM 931 C CG . MET A 1 120 ? 24.811 5.907 -8.293 1.00 23.95 ? 120 MET A CG 1 +ATOM 932 S SD . MET A 1 120 ? 25.960 7.192 -8.816 1.00 26.97 ? 120 MET A SD 1 +ATOM 933 C CE . MET A 1 120 ? 24.896 8.431 -9.584 1.00 30.64 ? 120 MET A CE 1 +ATOM 934 N N . LEU A 1 121 ? 25.735 3.720 -4.222 1.00 12.15 ? 121 LEU A N 1 +ATOM 935 C CA . LEU A 1 121 ? 26.513 2.782 -3.416 1.00 9.94 ? 121 LEU A CA 1 +ATOM 936 C C . LEU A 1 121 ? 25.558 1.579 -3.074 1.00 22.57 ? 121 LEU A C 1 +ATOM 937 O O . LEU A 1 121 ? 25.888 0.409 -3.126 1.00 17.52 ? 121 LEU A O 1 +ATOM 938 C CB . LEU A 1 121 ? 26.890 3.535 -2.095 1.00 11.90 ? 121 LEU A CB 1 +ATOM 939 C CG . LEU A 1 121 ? 28.118 4.523 -2.183 1.00 16.38 ? 121 LEU A CG 1 +ATOM 940 C CD1 . LEU A 1 121 ? 28.214 5.248 -0.823 1.00 18.88 ? 121 LEU A CD1 1 +ATOM 941 C CD2 . LEU A 1 121 ? 29.434 3.818 -2.499 1.00 13.34 ? 121 LEU A CD2 1 +ATOM 942 N N . GLN A 1 122 ? 24.320 1.895 -2.716 1.00 12.71 ? 122 GLN A N 1 +ATOM 943 C CA . GLN A 1 122 ? 23.396 0.883 -2.327 1.00 17.33 ? 122 GLN A CA 1 +ATOM 944 C C . GLN A 1 122 ? 23.213 -0.076 -3.464 1.00 28.36 ? 122 GLN A C 1 +ATOM 945 O O . GLN A 1 122 ? 23.035 -1.268 -3.273 1.00 30.89 ? 122 GLN A O 1 +ATOM 946 C CB . GLN A 1 122 ? 22.069 1.520 -1.920 1.00 12.70 ? 122 GLN A CB 1 +ATOM 947 C CG . GLN A 1 122 ? 21.229 0.469 -1.211 1.00 25.84 ? 122 GLN A CG 1 +ATOM 948 C CD . GLN A 1 122 ? 20.039 1.016 -0.475 1.00 53.17 ? 122 GLN A CD 1 +ATOM 949 O OE1 . GLN A 1 122 ? 19.881 2.233 -0.301 1.00 47.72 ? 122 GLN A OE1 1 +ATOM 950 N NE2 . GLN A 1 122 ? 19.238 0.088 0.026 1.00 70.18 ? 122 GLN A NE2 1 +ATOM 951 N N . GLN A 1 123 ? 23.257 0.464 -4.667 1.00 17.76 ? 123 GLN A N 1 +ATOM 952 C CA . GLN A 1 123 ? 23.067 -0.402 -5.795 1.00 14.97 ? 123 GLN A CA 1 +ATOM 953 C C . GLN A 1 123 ? 24.356 -1.083 -6.143 1.00 33.04 ? 123 GLN A C 1 +ATOM 954 O O . GLN A 1 123 ? 24.341 -1.779 -7.129 1.00 20.69 ? 123 GLN A O 1 +ATOM 955 C CB . GLN A 1 123 ? 22.568 0.312 -7.071 1.00 14.31 ? 123 GLN A CB 1 +ATOM 956 C CG . GLN A 1 123 ? 21.249 1.082 -6.863 1.00 29.50 ? 123 GLN A CG 1 +ATOM 957 C CD . GLN A 1 123 ? 20.831 1.854 -8.098 1.00 30.89 ? 123 GLN A CD 1 +ATOM 958 O OE1 . GLN A 1 123 ? 20.279 1.271 -9.011 1.00 58.96 ? 123 GLN A OE1 1 +ATOM 959 N NE2 . GLN A 1 123 ? 21.179 3.131 -8.187 1.00 59.12 ? 123 GLN A NE2 1 +ATOM 960 N N . LYS A 1 124 ? 25.468 -0.818 -5.426 1.00 16.95 ? 124 LYS A N 1 +ATOM 961 C CA . LYS A 1 124 ? 26.755 -1.418 -5.782 1.00 11.38 ? 124 LYS A CA 1 +ATOM 962 C C . LYS A 1 124 ? 27.275 -1.035 -7.149 1.00 14.96 ? 124 LYS A C 1 +ATOM 963 O O . LYS A 1 124 ? 28.020 -1.828 -7.783 1.00 17.32 ? 124 LYS A O 1 +ATOM 964 C CB . LYS A 1 124 ? 26.863 -2.939 -5.596 1.00 24.46 ? 124 LYS A CB 1 +ATOM 965 C CG . LYS A 1 124 ? 26.244 -3.386 -4.274 1.00 21.04 ? 124 LYS A CG 1 +ATOM 966 C CD . LYS A 1 124 ? 26.749 -4.722 -3.732 1.00 11.66 ? 124 LYS A CD 1 +ATOM 967 C CE . LYS A 1 124 ? 26.136 -5.071 -2.386 1.00 11.83 ? 124 LYS A CE 1 +ATOM 968 N NZ . LYS A 1 124 ? 26.860 -4.494 -1.248 1.00 24.66 ? 124 LYS A NZ 1 +ATOM 969 N N . ARG A 1 125 ? 27.004 0.196 -7.570 1.00 14.72 ? 125 ARG A N 1 +ATOM 970 C CA . ARG A 1 125 ? 27.574 0.686 -8.832 1.00 15.81 ? 125 ARG A CA 1 +ATOM 971 C C . ARG A 1 125 ? 28.812 1.526 -8.453 1.00 25.13 ? 125 ARG A C 1 +ATOM 972 O O . ARG A 1 125 ? 28.736 2.751 -8.293 1.00 14.86 ? 125 ARG A O 1 +ATOM 973 C CB . ARG A 1 125 ? 26.503 1.488 -9.522 1.00 17.23 ? 125 ARG A CB 1 +ATOM 974 C CG . ARG A 1 125 ? 25.412 0.624 -10.099 1.00 32.53 ? 125 ARG A CG 1 +ATOM 975 C CD . ARG A 1 125 ? 24.251 1.553 -10.335 1.00 29.81 ? 125 ARG A CD 1 +ATOM 976 N NE . ARG A 1 125 ? 23.476 1.270 -11.527 1.00 61.72 ? 125 ARG A NE 1 +ATOM 977 C CZ . ARG A 1 125 ? 22.518 0.331 -11.515 1.00 100.00 ? 125 ARG A CZ 1 +ATOM 978 N NH1 . ARG A 1 125 ? 22.249 -0.413 -10.432 1.00 84.94 ? 125 ARG A NH1 1 +ATOM 979 N NH2 . ARG A 1 125 ? 21.812 0.106 -12.619 1.00 44.44 ? 125 ARG A NH2 1 +ATOM 980 N N . TRP A 1 126 ? 29.928 0.822 -8.222 1.00 15.37 ? 126 TRP A N 1 +ATOM 981 C CA . TRP A 1 126 ? 31.163 1.384 -7.677 1.00 22.02 ? 126 TRP A CA 1 +ATOM 982 C C . TRP A 1 126 ? 31.816 2.550 -8.377 1.00 18.82 ? 126 TRP A C 1 +ATOM 983 O O . TRP A 1 126 ? 32.074 3.593 -7.803 1.00 17.78 ? 126 TRP A O 1 +ATOM 984 C CB . TRP A 1 126 ? 32.151 0.394 -7.020 1.00 9.69 ? 126 TRP A CB 1 +ATOM 985 C CG . TRP A 1 126 ? 31.535 -0.801 -6.326 1.00 18.48 ? 126 TRP A CG 1 +ATOM 986 C CD1 . TRP A 1 126 ? 31.668 -2.101 -6.678 1.00 19.46 ? 126 TRP A CD1 1 +ATOM 987 C CD2 . TRP A 1 126 ? 30.734 -0.796 -5.143 1.00 12.60 ? 126 TRP A CD2 1 +ATOM 988 N NE1 . TRP A 1 126 ? 30.976 -2.897 -5.812 1.00 15.13 ? 126 TRP A NE1 1 +ATOM 989 C CE2 . TRP A 1 126 ? 30.432 -2.124 -4.840 1.00 17.09 ? 126 TRP A CE2 1 +ATOM 990 C CE3 . TRP A 1 126 ? 30.285 0.213 -4.283 1.00 12.32 ? 126 TRP A CE3 1 +ATOM 991 C CZ2 . TRP A 1 126 ? 29.695 -2.454 -3.710 1.00 13.83 ? 126 TRP A CZ2 1 +ATOM 992 C CZ3 . TRP A 1 126 ? 29.490 -0.110 -3.217 1.00 12.17 ? 126 TRP A CZ3 1 +ATOM 993 C CH2 . TRP A 1 126 ? 29.230 -1.444 -2.902 1.00 18.88 ? 126 TRP A CH2 1 +ATOM 994 N N . ASP A 1 127 ? 32.058 2.350 -9.611 1.00 11.86 ? 127 ASP A N 1 +ATOM 995 C CA . ASP A 1 127 ? 32.660 3.349 -10.407 1.00 24.95 ? 127 ASP A CA 1 +ATOM 996 C C . ASP A 1 127 ? 31.746 4.546 -10.540 1.00 20.38 ? 127 ASP A C 1 +ATOM 997 O O . ASP A 1 127 ? 32.195 5.676 -10.419 1.00 21.95 ? 127 ASP A O 1 +ATOM 998 C CB . ASP A 1 127 ? 32.975 2.728 -11.779 1.00 12.17 ? 127 ASP A CB 1 +ATOM 999 C CG . ASP A 1 127 ? 34.209 1.829 -11.798 1.00 21.14 ? 127 ASP A CG 1 +ATOM 1000 O OD1 . ASP A 1 127 ? 34.616 1.151 -10.883 1.00 42.13 ? 127 ASP A OD1 1 +ATOM 1001 O OD2 . ASP A 1 127 ? 34.759 1.801 -12.968 1.00 45.54 ? 127 ASP A OD2 1 +ATOM 1002 N N . GLU A 1 128 ? 30.434 4.328 -10.732 1.00 14.65 ? 128 GLU A N 1 +ATOM 1003 C CA . GLU A 1 128 ? 29.584 5.479 -10.848 1.00 16.01 ? 128 GLU A CA 1 +ATOM 1004 C C . GLU A 1 128 ? 29.523 6.296 -9.595 1.00 25.53 ? 128 GLU A C 1 +ATOM 1005 O O . GLU A 1 128 ? 29.455 7.521 -9.638 1.00 22.96 ? 128 GLU A O 1 +ATOM 1006 C CB . GLU A 1 128 ? 28.185 5.166 -11.389 1.00 31.41 ? 128 GLU A CB 1 +ATOM 1007 C CG . GLU A 1 128 ? 28.365 4.295 -12.626 1.00 34.05 ? 128 GLU A CG 1 +ATOM 1008 C CD . GLU A 1 128 ? 27.184 3.467 -13.001 1.00 100.00 ? 128 GLU A CD 1 +ATOM 1009 O OE1 . GLU A 1 128 ? 26.049 4.146 -13.037 1.00 62.40 ? 128 GLU A OE1 1 +ATOM 1010 O OE2 . GLU A 1 128 ? 27.312 2.289 -13.300 1.00 74.11 ? 128 GLU A OE2 1 +ATOM 1011 N N . ALA A 1 129 ? 29.435 5.612 -8.481 1.00 14.97 ? 129 ALA A N 1 +ATOM 1012 C CA . ALA A 1 129 ? 29.379 6.339 -7.238 1.00 16.42 ? 129 ALA A CA 1 +ATOM 1013 C C . ALA A 1 129 ? 30.686 7.157 -6.999 1.00 11.19 ? 129 ALA A C 1 +ATOM 1014 O O . ALA A 1 129 ? 30.624 8.238 -6.422 1.00 17.30 ? 129 ALA A O 1 +ATOM 1015 C CB . ALA A 1 129 ? 29.169 5.365 -6.079 1.00 23.07 ? 129 ALA A CB 1 +ATOM 1016 N N . ALA A 1 130 ? 31.868 6.598 -7.350 1.00 12.79 ? 130 ALA A N 1 +ATOM 1017 C CA . ALA A 1 130 ? 33.155 7.293 -7.158 1.00 14.32 ? 130 ALA A CA 1 +ATOM 1018 C C . ALA A 1 130 ? 33.178 8.583 -7.970 1.00 20.77 ? 130 ALA A C 1 +ATOM 1019 O O . ALA A 1 130 ? 33.656 9.628 -7.531 1.00 21.63 ? 130 ALA A O 1 +ATOM 1020 C CB . ALA A 1 130 ? 34.264 6.399 -7.680 1.00 10.29 ? 130 ALA A CB 1 +ATOM 1021 N N . VAL A 1 131 ? 32.661 8.483 -9.204 1.00 19.05 ? 131 VAL A N 1 +ATOM 1022 C CA . VAL A 1 131 ? 32.543 9.635 -10.063 1.00 20.83 ? 131 VAL A CA 1 +ATOM 1023 C C . VAL A 1 131 ? 31.621 10.683 -9.419 1.00 20.94 ? 131 VAL A C 1 +ATOM 1024 O O . VAL A 1 131 ? 31.991 11.798 -9.321 1.00 19.94 ? 131 VAL A O 1 +ATOM 1025 C CB . VAL A 1 131 ? 32.057 9.316 -11.488 1.00 19.55 ? 131 VAL A CB 1 +ATOM 1026 C CG1 . VAL A 1 131 ? 31.693 10.604 -12.191 1.00 22.20 ? 131 VAL A CG1 1 +ATOM 1027 C CG2 . VAL A 1 131 ? 33.194 8.717 -12.285 1.00 15.02 ? 131 VAL A CG2 1 +ATOM 1028 N N . ASN A 1 132 ? 30.390 10.367 -8.989 1.00 14.88 ? 132 ASN A N 1 +ATOM 1029 C CA . ASN A 1 132 ? 29.447 11.331 -8.361 1.00 15.74 ? 132 ASN A CA 1 +ATOM 1030 C C . ASN A 1 132 ? 29.967 11.882 -7.009 1.00 20.07 ? 132 ASN A C 1 +ATOM 1031 O O . ASN A 1 132 ? 29.773 13.028 -6.594 1.00 14.04 ? 132 ASN A O 1 +ATOM 1032 C CB . ASN A 1 132 ? 28.089 10.585 -8.134 1.00 18.13 ? 132 ASN A CB 1 +ATOM 1033 C CG . ASN A 1 132 ? 26.992 11.504 -7.632 1.00 20.64 ? 132 ASN A CG 1 +ATOM 1034 O OD1 . ASN A 1 132 ? 26.749 11.753 -6.421 1.00 20.06 ? 132 ASN A OD1 1 +ATOM 1035 N ND2 . ASN A 1 132 ? 26.415 12.162 -8.601 1.00 20.23 ? 132 ASN A ND2 1 +ATOM 1036 N N . LEU A 1 133 ? 30.660 11.040 -6.245 1.00 12.96 ? 133 LEU A N 1 +ATOM 1037 C CA . LEU A 1 133 ? 31.139 11.541 -4.948 1.00 14.39 ? 133 LEU A CA 1 +ATOM 1038 C C . LEU A 1 133 ? 32.139 12.716 -5.160 1.00 13.97 ? 133 LEU A C 1 +ATOM 1039 O O . LEU A 1 133 ? 32.274 13.623 -4.314 1.00 19.01 ? 133 LEU A O 1 +ATOM 1040 C CB . LEU A 1 133 ? 31.880 10.372 -4.168 1.00 14.78 ? 133 LEU A CB 1 +ATOM 1041 C CG . LEU A 1 133 ? 30.948 9.444 -3.326 1.00 15.58 ? 133 LEU A CG 1 +ATOM 1042 C CD1 . LEU A 1 133 ? 31.669 8.135 -2.957 1.00 19.37 ? 133 LEU A CD1 1 +ATOM 1043 C CD2 . LEU A 1 133 ? 30.434 10.167 -2.096 1.00 13.91 ? 133 LEU A CD2 1 +ATOM 1044 N N . ALA A 1 134 ? 32.897 12.617 -6.268 1.00 13.09 ? 134 ALA A N 1 +ATOM 1045 C CA . ALA A 1 134 ? 33.930 13.595 -6.580 1.00 14.20 ? 134 ALA A CA 1 +ATOM 1046 C C . ALA A 1 134 ? 33.381 14.963 -6.943 1.00 16.36 ? 134 ALA A C 1 +ATOM 1047 O O . ALA A 1 134 ? 34.079 15.969 -6.874 1.00 19.21 ? 134 ALA A O 1 +ATOM 1048 C CB . ALA A 1 134 ? 35.078 13.031 -7.427 1.00 12.60 ? 134 ALA A CB 1 +ATOM 1049 N N . LYS A 1 135 ? 32.096 15.014 -7.313 1.00 10.17 ? 135 LYS A N 1 +ATOM 1050 C CA . LYS A 1 135 ? 31.476 16.309 -7.667 1.00 17.36 ? 135 LYS A CA 1 +ATOM 1051 C C . LYS A 1 135 ? 30.894 16.970 -6.448 1.00 12.66 ? 135 LYS A C 1 +ATOM 1052 O O . LYS A 1 135 ? 29.679 17.034 -6.294 1.00 15.02 ? 135 LYS A O 1 +ATOM 1053 C CB . LYS A 1 135 ? 30.308 16.080 -8.579 1.00 16.69 ? 135 LYS A CB 1 +ATOM 1054 C CG . LYS A 1 135 ? 30.817 15.408 -9.823 1.00 13.37 ? 135 LYS A CG 1 +ATOM 1055 C CD . LYS A 1 135 ? 29.667 15.247 -10.761 1.00 23.96 ? 135 LYS A CD 1 +ATOM 1056 C CE . LYS A 1 135 ? 30.201 14.912 -12.124 1.00 51.74 ? 135 LYS A CE 1 +ATOM 1057 N NZ . LYS A 1 135 ? 29.544 13.758 -12.760 1.00 62.97 ? 135 LYS A NZ 1 +ATOM 1058 N N . SER A 1 136 ? 31.739 17.349 -5.518 1.00 12.50 ? 136 SER A N 1 +ATOM 1059 C CA . SER A 1 136 ? 31.227 17.877 -4.260 1.00 17.42 ? 136 SER A CA 1 +ATOM 1060 C C . SER A 1 136 ? 32.202 18.912 -3.688 1.00 15.32 ? 136 SER A C 1 +ATOM 1061 O O . SER A 1 136 ? 33.406 18.892 -3.987 1.00 14.27 ? 136 SER A O 1 +ATOM 1062 C CB . SER A 1 136 ? 31.124 16.702 -3.273 1.00 12.52 ? 136 SER A CB 1 +ATOM 1063 O OG . SER A 1 136 ? 32.440 16.106 -3.132 1.00 12.32 ? 136 SER A OG 1 +ATOM 1064 N N . ARG A 1 137 ? 31.707 19.793 -2.843 1.00 14.34 ? 137 ARG A N 1 +ATOM 1065 C CA . ARG A 1 137 ? 32.605 20.735 -2.215 1.00 14.90 ? 137 ARG A CA 1 +ATOM 1066 C C . ARG A 1 137 ? 33.668 19.958 -1.402 1.00 14.66 ? 137 ARG A C 1 +ATOM 1067 O O . ARG A 1 137 ? 34.845 20.305 -1.341 1.00 14.35 ? 137 ARG A O 1 +ATOM 1068 C CB . ARG A 1 137 ? 31.794 21.552 -1.235 1.00 16.59 ? 137 ARG A CB 1 +ATOM 1069 C CG . ARG A 1 137 ? 32.753 22.494 -0.522 1.00 19.54 ? 137 ARG A CG 1 +ATOM 1070 C CD . ARG A 1 137 ? 32.061 23.297 0.539 1.00 15.09 ? 137 ARG A CD 1 +ATOM 1071 N NE . ARG A 1 137 ? 32.883 24.376 1.113 1.00 34.22 ? 137 ARG A NE 1 +ATOM 1072 C CZ . ARG A 1 137 ? 33.706 24.177 2.142 1.00 37.82 ? 137 ARG A CZ 1 +ATOM 1073 N NH1 . ARG A 1 137 ? 33.859 22.972 2.729 1.00 26.29 ? 137 ARG A NH1 1 +ATOM 1074 N NH2 . ARG A 1 137 ? 34.403 25.209 2.603 1.00 46.52 ? 137 ARG A NH2 1 +ATOM 1075 N N . TRP A 1 138 ? 33.201 18.865 -0.736 1.00 15.82 ? 138 TRP A N 1 +ATOM 1076 C CA . TRP A 1 138 ? 34.015 17.966 0.084 1.00 13.22 ? 138 TRP A CA 1 +ATOM 1077 C C . TRP A 1 138 ? 35.318 17.576 -0.641 1.00 13.53 ? 138 TRP A C 1 +ATOM 1078 O O . TRP A 1 138 ? 36.450 17.743 -0.164 1.00 16.77 ? 138 TRP A O 1 +ATOM 1079 C CB . TRP A 1 138 ? 33.213 16.670 0.441 1.00 16.84 ? 138 TRP A CB 1 +ATOM 1080 C CG . TRP A 1 138 ? 34.058 15.539 1.000 1.00 9.96 ? 138 TRP A CG 1 +ATOM 1081 C CD1 . TRP A 1 138 ? 34.684 15.531 2.219 1.00 14.76 ? 138 TRP A CD1 1 +ATOM 1082 C CD2 . TRP A 1 138 ? 34.096 14.170 0.510 1.00 9.71 ? 138 TRP A CD2 1 +ATOM 1083 N NE1 . TRP A 1 138 ? 35.289 14.287 2.428 1.00 12.82 ? 138 TRP A NE1 1 +ATOM 1084 C CE2 . TRP A 1 138 ? 34.927 13.413 1.403 1.00 11.39 ? 138 TRP A CE2 1 +ATOM 1085 C CE3 . TRP A 1 138 ? 33.582 13.583 -0.645 1.00 9.35 ? 138 TRP A CE3 1 +ATOM 1086 C CZ2 . TRP A 1 138 ? 35.146 12.017 1.271 1.00 8.45 ? 138 TRP A CZ2 1 +ATOM 1087 C CZ3 . TRP A 1 138 ? 33.891 12.225 -0.837 1.00 18.63 ? 138 TRP A CZ3 1 +ATOM 1088 C CH2 . TRP A 1 138 ? 34.691 11.466 0.094 1.00 15.28 ? 138 TRP A CH2 1 +ATOM 1089 N N . TYR A 1 139 ? 35.160 17.072 -1.871 1.00 10.00 ? 139 TYR A N 1 +ATOM 1090 C CA . TYR A 1 139 ? 36.272 16.641 -2.663 1.00 15.07 ? 139 TYR A CA 1 +ATOM 1091 C C . TYR A 1 139 ? 37.124 17.816 -3.055 1.00 48.35 ? 139 TYR A C 1 +ATOM 1092 O O . TYR A 1 139 ? 38.331 17.719 -3.126 1.00 15.51 ? 139 TYR A O 1 +ATOM 1093 C CB . TYR A 1 139 ? 35.689 16.062 -3.940 1.00 13.49 ? 139 TYR A CB 1 +ATOM 1094 C CG . TYR A 1 139 ? 36.738 15.562 -4.849 1.00 22.84 ? 139 TYR A CG 1 +ATOM 1095 C CD1 . TYR A 1 139 ? 37.235 14.287 -4.598 1.00 23.81 ? 139 TYR A CD1 1 +ATOM 1096 C CD2 . TYR A 1 139 ? 37.215 16.300 -5.942 1.00 23.97 ? 139 TYR A CD2 1 +ATOM 1097 C CE1 . TYR A 1 139 ? 38.204 13.746 -5.439 1.00 18.22 ? 139 TYR A CE1 1 +ATOM 1098 C CE2 . TYR A 1 139 ? 38.222 15.778 -6.758 1.00 34.93 ? 139 TYR A CE2 1 +ATOM 1099 C CZ . TYR A 1 139 ? 38.710 14.492 -6.501 1.00 52.38 ? 139 TYR A CZ 1 +ATOM 1100 O OH . TYR A 1 139 ? 39.666 13.911 -7.304 1.00 49.02 ? 139 TYR A OH 1 +ATOM 1101 N N . ASN A 1 140 ? 36.508 18.939 -3.369 1.00 16.38 ? 140 ASN A N 1 +ATOM 1102 C CA . ASN A 1 140 ? 37.314 20.125 -3.791 1.00 12.39 ? 140 ASN A CA 1 +ATOM 1103 C C . ASN A 1 140 ? 38.143 20.759 -2.679 1.00 25.73 ? 140 ASN A C 1 +ATOM 1104 O O . ASN A 1 140 ? 39.240 21.250 -2.920 1.00 24.97 ? 140 ASN A O 1 +ATOM 1105 C CB . ASN A 1 140 ? 36.419 21.162 -4.500 1.00 20.86 ? 140 ASN A CB 1 +ATOM 1106 C CG . ASN A 1 140 ? 36.180 20.681 -5.910 1.00 16.78 ? 140 ASN A CG 1 +ATOM 1107 O OD1 . ASN A 1 140 ? 35.098 20.204 -6.270 1.00 21.52 ? 140 ASN A OD1 1 +ATOM 1108 N ND2 . ASN A 1 140 ? 37.246 20.617 -6.666 1.00 21.31 ? 140 ASN A ND2 1 +ATOM 1109 N N . GLN A 1 141 ? 37.611 20.711 -1.468 1.00 9.13 ? 141 GLN A N 1 +ATOM 1110 C CA . GLN A 1 141 ? 38.229 21.253 -0.292 1.00 21.22 ? 141 GLN A CA 1 +ATOM 1111 C C . GLN A 1 141 ? 39.293 20.328 0.336 1.00 21.68 ? 141 GLN A C 1 +ATOM 1112 O O . GLN A 1 141 ? 40.286 20.837 0.858 1.00 17.57 ? 141 GLN A O 1 +ATOM 1113 C CB . GLN A 1 141 ? 37.179 21.608 0.797 1.00 10.68 ? 141 GLN A CB 1 +ATOM 1114 C CG . GLN A 1 141 ? 36.247 22.830 0.485 1.00 27.90 ? 141 GLN A CG 1 +ATOM 1115 C CD . GLN A 1 141 ? 36.854 24.038 -0.226 1.00 56.37 ? 141 GLN A CD 1 +ATOM 1116 O OE1 . GLN A 1 141 ? 36.567 24.414 -1.392 1.00 21.85 ? 141 GLN A OE1 1 +ATOM 1117 N NE2 . GLN A 1 141 ? 37.739 24.654 0.490 1.00 19.71 ? 141 GLN A NE2 1 +ATOM 1118 N N . THR A 1 142 ? 39.094 18.976 0.402 1.00 16.84 ? 142 THR A N 1 +ATOM 1119 C CA . THR A 1 142 ? 40.104 18.112 1.016 1.00 6.81 ? 142 THR A CA 1 +ATOM 1120 C C . THR A 1 142 ? 40.280 16.998 0.053 1.00 15.39 ? 142 THR A C 1 +ATOM 1121 O O . THR A 1 142 ? 39.890 15.884 0.351 1.00 10.60 ? 142 THR A O 1 +ATOM 1122 C CB . THR A 1 142 ? 39.654 17.537 2.398 1.00 15.49 ? 142 THR A CB 1 +ATOM 1123 O OG1 . THR A 1 142 ? 38.328 17.021 2.269 1.00 16.10 ? 142 THR A OG1 1 +ATOM 1124 C CG2 . THR A 1 142 ? 39.606 18.678 3.420 1.00 12.82 ? 142 THR A CG2 1 +ATOM 1125 N N . PRO A 1 143 ? 40.809 17.316 -1.127 1.00 17.34 ? 143 PRO A N 1 +ATOM 1126 C CA . PRO A 1 143 ? 40.983 16.307 -2.189 1.00 19.07 ? 143 PRO A CA 1 +ATOM 1127 C C . PRO A 1 143 ? 41.817 15.028 -1.846 1.00 14.25 ? 143 PRO A C 1 +ATOM 1128 O O . PRO A 1 143 ? 41.467 13.965 -2.339 1.00 16.55 ? 143 PRO A O 1 +ATOM 1129 C CB . PRO A 1 143 ? 41.600 17.044 -3.396 1.00 17.30 ? 143 PRO A CB 1 +ATOM 1130 C CG . PRO A 1 143 ? 42.282 18.275 -2.797 1.00 9.39 ? 143 PRO A CG 1 +ATOM 1131 C CD . PRO A 1 143 ? 41.671 18.521 -1.413 1.00 14.26 ? 143 PRO A CD 1 +ATOM 1132 N N . ASN A 1 144 ? 42.940 15.100 -1.106 1.00 7.54 ? 144 ASN A N 1 +ATOM 1133 C CA . ASN A 1 144 ? 43.722 13.890 -0.817 1.00 14.74 ? 144 ASN A CA 1 +ATOM 1134 C C . ASN A 1 144 ? 42.935 12.928 0.091 1.00 19.37 ? 144 ASN A C 1 +ATOM 1135 O O . ASN A 1 144 ? 42.888 11.739 -0.123 1.00 12.17 ? 144 ASN A O 1 +ATOM 1136 C CB . ASN A 1 144 ? 45.019 14.284 -0.135 1.00 10.28 ? 144 ASN A CB 1 +ATOM 1137 C CG . ASN A 1 144 ? 45.957 14.999 -1.129 1.00 21.23 ? 144 ASN A CG 1 +ATOM 1138 O OD1 . ASN A 1 144 ? 45.951 14.765 -2.339 1.00 23.78 ? 144 ASN A OD1 1 +ATOM 1139 N ND2 . ASN A 1 144 ? 46.802 15.864 -0.629 1.00 28.94 ? 144 ASN A ND2 1 +ATOM 1140 N N . ARG A 1 145 ? 42.296 13.462 1.120 1.00 7.91 ? 145 ARG A N 1 +ATOM 1141 C CA . ARG A 1 145 ? 41.471 12.624 1.971 1.00 16.56 ? 145 ARG A CA 1 +ATOM 1142 C C . ARG A 1 145 ? 40.246 12.062 1.199 1.00 14.52 ? 145 ARG A C 1 +ATOM 1143 O O . ARG A 1 145 ? 39.927 10.863 1.299 1.00 16.97 ? 145 ARG A O 1 +ATOM 1144 C CB . ARG A 1 145 ? 40.957 13.393 3.200 1.00 9.45 ? 145 ARG A CB 1 +ATOM 1145 C CG . ARG A 1 145 ? 39.960 12.569 4.027 1.00 16.14 ? 145 ARG A CG 1 +ATOM 1146 C CD . ARG A 1 145 ? 39.517 13.275 5.267 1.00 24.49 ? 145 ARG A CD 1 +ATOM 1147 N NE . ARG A 1 145 ? 38.777 12.400 6.128 1.00 15.50 ? 145 ARG A NE 1 +ATOM 1148 C CZ . ARG A 1 145 ? 38.689 12.764 7.386 1.00 14.18 ? 145 ARG A CZ 1 +ATOM 1149 N NH1 . ARG A 1 145 ? 39.265 13.913 7.733 1.00 13.10 ? 145 ARG A NH1 1 +ATOM 1150 N NH2 . ARG A 1 145 ? 38.015 12.022 8.285 1.00 12.10 ? 145 ARG A NH2 1 +ATOM 1151 N N . ALA A 1 146 ? 39.476 12.938 0.498 1.00 13.50 ? 146 ALA A N 1 +ATOM 1152 C CA . ALA A 1 146 ? 38.335 12.492 -0.289 1.00 17.05 ? 146 ALA A CA 1 +ATOM 1153 C C . ALA A 1 146 ? 38.763 11.351 -1.244 1.00 25.41 ? 146 ALA A C 1 +ATOM 1154 O O . ALA A 1 146 ? 38.042 10.368 -1.395 1.00 14.18 ? 146 ALA A O 1 +ATOM 1155 C CB . ALA A 1 146 ? 37.694 13.632 -1.088 1.00 18.61 ? 146 ALA A CB 1 +ATOM 1156 N N . LYS A 1 147 ? 39.898 11.487 -1.960 1.00 12.87 ? 147 LYS A N 1 +ATOM 1157 C CA . LYS A 1 147 ? 40.401 10.441 -2.899 1.00 10.27 ? 147 LYS A CA 1 +ATOM 1158 C C . LYS A 1 147 ? 40.616 9.118 -2.202 1.00 13.52 ? 147 LYS A C 1 +ATOM 1159 O O . LYS A 1 147 ? 40.339 8.035 -2.755 1.00 13.18 ? 147 LYS A O 1 +ATOM 1160 C CB . LYS A 1 147 ? 41.734 10.825 -3.497 1.00 14.93 ? 147 LYS A CB 1 +ATOM 1161 C CG . LYS A 1 147 ? 41.504 11.802 -4.634 1.00 24.18 ? 147 LYS A CG 1 +ATOM 1162 C CD . LYS A 1 147 ? 42.753 12.537 -5.139 1.00 26.73 ? 147 LYS A CD 1 +ATOM 1163 C CE . LYS A 1 147 ? 42.394 13.774 -5.949 1.00 47.82 ? 147 LYS A CE 1 +ATOM 1164 N NZ . LYS A 1 147 ? 43.564 14.492 -6.469 1.00 92.62 ? 147 LYS A NZ 1 +ATOM 1165 N N . ARG A 1 148 ? 41.181 9.196 -0.970 1.00 12.21 ? 148 ARG A N 1 +ATOM 1166 C CA . ARG A 1 148 ? 41.406 7.985 -0.154 1.00 20.14 ? 148 ARG A CA 1 +ATOM 1167 C C . ARG A 1 148 ? 40.072 7.275 0.147 1.00 17.78 ? 148 ARG A C 1 +ATOM 1168 O O . ARG A 1 148 ? 39.918 6.062 -0.044 1.00 12.33 ? 148 ARG A O 1 +ATOM 1169 C CB . ARG A 1 148 ? 42.231 8.213 1.128 1.00 11.23 ? 148 ARG A CB 1 +ATOM 1170 C CG . ARG A 1 148 ? 43.705 8.409 0.821 1.00 12.20 ? 148 ARG A CG 1 +ATOM 1171 C CD . ARG A 1 148 ? 44.483 8.303 2.087 1.00 7.13 ? 148 ARG A CD 1 +ATOM 1172 N NE . ARG A 1 148 ? 44.140 9.350 3.039 1.00 20.72 ? 148 ARG A NE 1 +ATOM 1173 C CZ . ARG A 1 148 ? 44.736 10.569 3.110 1.00 26.02 ? 148 ARG A CZ 1 +ATOM 1174 N NH1 . ARG A 1 148 ? 45.644 10.917 2.176 1.00 14.31 ? 148 ARG A NH1 1 +ATOM 1175 N NH2 . ARG A 1 148 ? 44.350 11.484 4.024 1.00 10.14 ? 148 ARG A NH2 1 +ATOM 1176 N N . VAL A 1 149 ? 39.077 8.060 0.571 1.00 12.15 ? 149 VAL A N 1 +ATOM 1177 C CA . VAL A 1 149 ? 37.749 7.515 0.925 1.00 12.27 ? 149 VAL A CA 1 +ATOM 1178 C C . VAL A 1 149 ? 37.041 6.923 -0.284 1.00 16.43 ? 149 VAL A C 1 +ATOM 1179 O O . VAL A 1 149 ? 36.463 5.836 -0.258 1.00 10.72 ? 149 VAL A O 1 +ATOM 1180 C CB . VAL A 1 149 ? 36.953 8.565 1.656 1.00 14.65 ? 149 VAL A CB 1 +ATOM 1181 C CG1 . VAL A 1 149 ? 35.494 8.108 1.805 1.00 13.40 ? 149 VAL A CG1 1 +ATOM 1182 C CG2 . VAL A 1 149 ? 37.639 8.827 3.022 1.00 9.61 ? 149 VAL A CG2 1 +ATOM 1183 N N . ILE A 1 150 ? 37.122 7.687 -1.360 1.00 13.82 ? 150 ILE A N 1 +ATOM 1184 C CA . ILE A 1 150 ? 36.542 7.306 -2.608 1.00 11.96 ? 150 ILE A CA 1 +ATOM 1185 C C . ILE A 1 150 ? 37.183 6.003 -3.172 1.00 15.03 ? 150 ILE A C 1 +ATOM 1186 O O . ILE A 1 150 ? 36.520 5.185 -3.781 1.00 22.54 ? 150 ILE A O 1 +ATOM 1187 C CB . ILE A 1 150 ? 36.536 8.489 -3.619 1.00 13.03 ? 150 ILE A CB 1 +ATOM 1188 C CG1 . ILE A 1 150 ? 35.576 9.645 -3.249 1.00 17.99 ? 150 ILE A CG1 1 +ATOM 1189 C CG2 . ILE A 1 150 ? 36.200 7.986 -5.050 1.00 16.68 ? 150 ILE A CG2 1 +ATOM 1190 C CD1 . ILE A 1 150 ? 35.724 10.869 -4.153 1.00 8.56 ? 150 ILE A CD1 1 +ATOM 1191 N N . THR A 1 151 ? 38.489 5.837 -3.030 1.00 11.64 ? 151 THR A N 1 +ATOM 1192 C CA . THR A 1 151 ? 39.132 4.647 -3.551 1.00 13.91 ? 151 THR A CA 1 +ATOM 1193 C C . THR A 1 151 ? 38.666 3.470 -2.790 1.00 12.84 ? 151 THR A C 1 +ATOM 1194 O O . THR A 1 151 ? 38.528 2.405 -3.349 1.00 15.39 ? 151 THR A O 1 +ATOM 1195 C CB . THR A 1 151 ? 40.637 4.758 -3.436 1.00 18.29 ? 151 THR A CB 1 +ATOM 1196 O OG1 . THR A 1 151 ? 40.969 5.684 -4.426 1.00 31.97 ? 151 THR A OG1 1 +ATOM 1197 C CG2 . THR A 1 151 ? 41.322 3.422 -3.734 1.00 16.70 ? 151 THR A CG2 1 +ATOM 1198 N N . THR A 1 152 ? 38.443 3.706 -1.493 1.00 11.22 ? 152 THR A N 1 +ATOM 1199 C CA . THR A 1 152 ? 37.962 2.708 -0.590 1.00 11.44 ? 152 THR A CA 1 +ATOM 1200 C C . THR A 1 152 ? 36.568 2.240 -1.031 1.00 21.20 ? 152 THR A C 1 +ATOM 1201 O O . THR A 1 152 ? 36.322 1.023 -1.065 1.00 12.03 ? 152 THR A O 1 +ATOM 1202 C CB . THR A 1 152 ? 38.039 3.174 0.887 1.00 9.53 ? 152 THR A CB 1 +ATOM 1203 O OG1 . THR A 1 152 ? 39.350 3.583 1.192 1.00 12.27 ? 152 THR A OG1 1 +ATOM 1204 C CG2 . THR A 1 152 ? 37.687 2.060 1.863 1.00 13.19 ? 152 THR A CG2 1 +ATOM 1205 N N . PHE A 1 153 ? 35.654 3.184 -1.397 1.00 10.39 ? 153 PHE A N 1 +ATOM 1206 C CA . PHE A 1 153 ? 34.324 2.776 -1.874 1.00 7.82 ? 153 PHE A CA 1 +ATOM 1207 C C . PHE A 1 153 ? 34.389 2.064 -3.245 1.00 19.12 ? 153 PHE A C 1 +ATOM 1208 O O . PHE A 1 153 ? 33.668 1.081 -3.512 1.00 19.26 ? 153 PHE A O 1 +ATOM 1209 C CB . PHE A 1 153 ? 33.408 4.021 -1.996 1.00 7.60 ? 153 PHE A CB 1 +ATOM 1210 C CG . PHE A 1 153 ? 32.753 4.511 -0.728 1.00 22.87 ? 153 PHE A CG 1 +ATOM 1211 C CD1 . PHE A 1 153 ? 31.885 3.727 0.046 1.00 15.54 ? 153 PHE A CD1 1 +ATOM 1212 C CD2 . PHE A 1 153 ? 32.797 5.872 -0.453 1.00 17.06 ? 153 PHE A CD2 1 +ATOM 1213 C CE1 . PHE A 1 153 ? 31.222 4.225 1.175 1.00 11.32 ? 153 PHE A CE1 1 +ATOM 1214 C CE2 . PHE A 1 153 ? 32.134 6.386 0.665 1.00 19.14 ? 153 PHE A CE2 1 +ATOM 1215 C CZ . PHE A 1 153 ? 31.341 5.578 1.483 1.00 13.11 ? 153 PHE A CZ 1 +ATOM 1216 N N . ARG A 1 154 ? 35.266 2.574 -4.144 1.00 13.57 ? 154 ARG A N 1 +ATOM 1217 C CA . ARG A 1 154 ? 35.473 2.006 -5.482 1.00 16.96 ? 154 ARG A CA 1 +ATOM 1218 C C . ARG A 1 154 ? 35.939 0.537 -5.461 1.00 19.45 ? 154 ARG A C 1 +ATOM 1219 O O . ARG A 1 154 ? 35.377 -0.304 -6.140 1.00 27.02 ? 154 ARG A O 1 +ATOM 1220 C CB . ARG A 1 154 ? 36.396 2.845 -6.399 1.00 13.80 ? 154 ARG A CB 1 +ATOM 1221 C CG . ARG A 1 154 ? 35.988 2.786 -7.876 1.00 23.71 ? 154 ARG A CG 1 +ATOM 1222 C CD . ARG A 1 154 ? 37.039 3.326 -8.858 1.00 24.09 ? 154 ARG A CD 1 +ATOM 1223 N NE . ARG A 1 154 ? 38.258 3.699 -8.154 1.00 78.71 ? 154 ARG A NE 1 +ATOM 1224 C CZ . ARG A 1 154 ? 39.393 2.990 -8.131 1.00 100.00 ? 154 ARG A CZ 1 +ATOM 1225 N NH1 . ARG A 1 154 ? 39.536 1.839 -8.792 1.00 86.58 ? 154 ARG A NH1 1 +ATOM 1226 N NH2 . ARG A 1 154 ? 40.424 3.461 -7.423 1.00 46.23 ? 154 ARG A NH2 1 +ATOM 1227 N N . THR A 1 155 ? 36.966 0.228 -4.653 1.00 18.34 ? 155 THR A N 1 +ATOM 1228 C CA . THR A 1 155 ? 37.604 -1.068 -4.614 1.00 26.04 ? 155 THR A CA 1 +ATOM 1229 C C . THR A 1 155 ? 37.195 -1.970 -3.514 1.00 22.52 ? 155 THR A C 1 +ATOM 1230 O O . THR A 1 155 ? 37.382 -3.156 -3.610 1.00 24.78 ? 155 THR A O 1 +ATOM 1231 C CB . THR A 1 155 ? 39.146 -0.913 -4.529 1.00 29.90 ? 155 THR A CB 1 +ATOM 1232 O OG1 . THR A 1 155 ? 39.570 -0.402 -3.271 1.00 16.83 ? 155 THR A OG1 1 +ATOM 1233 C CG2 . THR A 1 155 ? 39.603 -0.005 -5.643 1.00 19.24 ? 155 THR A CG2 1 +ATOM 1234 N N . GLY A 1 156 ? 36.829 -1.431 -2.392 1.00 19.42 ? 156 GLY A N 1 +ATOM 1235 C CA . GLY A 1 156 ? 36.501 -2.307 -1.323 1.00 11.34 ? 156 GLY A CA 1 +ATOM 1236 C C . GLY A 1 156 ? 37.731 -2.922 -0.685 1.00 30.16 ? 156 GLY A C 1 +ATOM 1237 O O . GLY A 1 156 ? 37.607 -3.859 0.070 1.00 21.27 ? 156 GLY A O 1 +ATOM 1238 N N . THR A 1 157 ? 38.914 -2.350 -0.888 1.00 11.95 ? 157 THR A N 1 +ATOM 1239 C CA . THR A 1 157 ? 40.111 -2.817 -0.189 1.00 14.13 ? 157 THR A CA 1 +ATOM 1240 C C . THR A 1 157 ? 40.715 -1.615 0.549 1.00 27.94 ? 157 THR A C 1 +ATOM 1241 O O . THR A 1 157 ? 40.280 -0.519 0.340 1.00 10.02 ? 157 THR A O 1 +ATOM 1242 C CB . THR A 1 157 ? 41.139 -3.163 -1.239 1.00 21.93 ? 157 THR A CB 1 +ATOM 1243 O OG1 . THR A 1 157 ? 41.527 -1.958 -1.916 1.00 22.55 ? 157 THR A OG1 1 +ATOM 1244 C CG2 . THR A 1 157 ? 40.437 -4.099 -2.213 1.00 23.48 ? 157 THR A CG2 1 +ATOM 1245 N N . TRP A 1 158 ? 41.818 -1.787 1.277 1.00 20.40 ? 158 TRP A N 1 +ATOM 1246 C CA . TRP A 1 158 ? 42.487 -0.727 2.009 1.00 14.14 ? 158 TRP A CA 1 +ATOM 1247 C C . TRP A 1 158 ? 43.686 -0.191 1.273 1.00 14.43 ? 158 TRP A C 1 +ATOM 1248 O O . TRP A 1 158 ? 44.560 0.483 1.829 1.00 17.64 ? 158 TRP A O 1 +ATOM 1249 C CB . TRP A 1 158 ? 43.025 -1.341 3.300 1.00 13.97 ? 158 TRP A CB 1 +ATOM 1250 C CG . TRP A 1 158 ? 41.957 -1.667 4.287 1.00 15.06 ? 158 TRP A CG 1 +ATOM 1251 C CD1 . TRP A 1 158 ? 41.581 -2.928 4.632 1.00 17.02 ? 158 TRP A CD1 1 +ATOM 1252 C CD2 . TRP A 1 158 ? 41.072 -0.742 5.001 1.00 24.37 ? 158 TRP A CD2 1 +ATOM 1253 N NE1 . TRP A 1 158 ? 40.568 -2.865 5.559 1.00 18.69 ? 158 TRP A NE1 1 +ATOM 1254 C CE2 . TRP A 1 158 ? 40.234 -1.550 5.816 1.00 20.17 ? 158 TRP A CE2 1 +ATOM 1255 C CE3 . TRP A 1 158 ? 40.961 0.667 5.095 1.00 17.99 ? 158 TRP A CE3 1 +ATOM 1256 C CZ2 . TRP A 1 158 ? 39.281 -1.001 6.687 1.00 19.57 ? 158 TRP A CZ2 1 +ATOM 1257 C CZ3 . TRP A 1 158 ? 40.046 1.205 5.957 1.00 15.65 ? 158 TRP A CZ3 1 +ATOM 1258 C CH2 . TRP A 1 158 ? 39.194 0.370 6.744 1.00 25.71 ? 158 TRP A CH2 1 +ATOM 1259 N N . ASP A 1 159 ? 43.727 -0.464 0.011 1.00 11.67 ? 159 ASP A N 1 +ATOM 1260 C CA . ASP A 1 159 ? 44.912 -0.017 -0.718 1.00 13.88 ? 159 ASP A CA 1 +ATOM 1261 C C . ASP A 1 159 ? 45.323 1.426 -0.570 1.00 32.56 ? 159 ASP A C 1 +ATOM 1262 O O . ASP A 1 159 ? 46.490 1.679 -0.564 1.00 20.94 ? 159 ASP A O 1 +ATOM 1263 C CB . ASP A 1 159 ? 44.662 -0.284 -2.177 1.00 19.25 ? 159 ASP A CB 1 +ATOM 1264 C CG . ASP A 1 159 ? 44.709 -1.767 -2.482 1.00 68.68 ? 159 ASP A CG 1 +ATOM 1265 O OD1 . ASP A 1 159 ? 45.148 -2.558 -1.525 1.00 36.38 ? 159 ASP A OD1 1 +ATOM 1266 O OD2 . ASP A 1 159 ? 44.377 -2.201 -3.547 1.00 44.45 ? 159 ASP A OD2 1 +ATOM 1267 N N . ALA A 1 160 ? 44.384 2.374 -0.497 1.00 13.06 ? 160 ALA A N 1 +ATOM 1268 C CA . ALA A 1 160 ? 44.650 3.835 -0.443 1.00 11.49 ? 160 ALA A CA 1 +ATOM 1269 C C . ALA A 1 160 ? 45.269 4.157 0.854 1.00 14.88 ? 160 ALA A C 1 +ATOM 1270 O O . ALA A 1 160 ? 45.788 5.236 1.053 1.00 21.43 ? 160 ALA A O 1 +ATOM 1271 C CB . ALA A 1 160 ? 43.348 4.636 -0.670 1.00 15.78 ? 160 ALA A CB 1 +ATOM 1272 N N . TYR A 1 161 ? 45.185 3.221 1.764 1.00 13.12 ? 161 TYR A N 1 +ATOM 1273 C CA . TYR A 1 161 ? 45.729 3.506 3.070 1.00 13.34 ? 161 TYR A CA 1 +ATOM 1274 C C . TYR A 1 161 ? 46.963 2.736 3.372 1.00 28.95 ? 161 TYR A C 1 +ATOM 1275 O O . TYR A 1 161 ? 47.508 2.861 4.484 1.00 24.88 ? 161 TYR A O 1 +ATOM 1276 C CB . TYR A 1 161 ? 44.785 3.267 4.266 1.00 19.06 ? 161 TYR A CB 1 +ATOM 1277 C CG . TYR A 1 161 ? 43.716 4.295 4.360 1.00 18.38 ? 161 TYR A CG 1 +ATOM 1278 C CD1 . TYR A 1 161 ? 42.586 4.090 3.571 1.00 11.17 ? 161 TYR A CD1 1 +ATOM 1279 C CD2 . TYR A 1 161 ? 43.887 5.465 5.110 1.00 11.20 ? 161 TYR A CD2 1 +ATOM 1280 C CE1 . TYR A 1 161 ? 41.591 5.064 3.540 1.00 9.02 ? 161 TYR A CE1 1 +ATOM 1281 C CE2 . TYR A 1 161 ? 42.889 6.440 5.092 1.00 10.66 ? 161 TYR A CE2 1 +ATOM 1282 C CZ . TYR A 1 161 ? 41.725 6.208 4.341 1.00 18.60 ? 161 TYR A CZ 1 +ATOM 1283 O OH . TYR A 1 161 ? 40.684 7.137 4.324 1.00 13.21 ? 161 TYR A OH 1 +ATOM 1284 N N . LYS A 1 162 ? 47.362 1.890 2.447 1.00 38.06 ? 162 LYS A N 1 +ATOM 1285 C CA . LYS A 1 162 ? 48.594 1.167 2.690 1.00 39.69 ? 162 LYS A CA 1 +ATOM 1286 C C . LYS A 1 162 ? 49.711 1.758 1.840 1.00 62.01 ? 162 LYS A C 1 +ATOM 1287 O O . LYS A 1 162 ? 50.717 2.243 2.377 1.00 50.85 ? 162 LYS A O 1 +ATOM 1288 C CB . LYS A 1 162 ? 48.511 -0.324 2.563 1.00 43.54 ? 162 LYS A CB 1 +ATOM 1289 C CG . LYS A 1 162 ? 47.553 -0.893 3.582 1.00 64.32 ? 162 LYS A CG 1 +ATOM 1290 C CD . LYS A 1 162 ? 47.056 -2.298 3.237 1.00 100.00 ? 162 LYS A CD 1 +ATOM 1291 C CE . LYS A 1 162 ? 46.960 -2.614 1.744 1.00 85.92 ? 162 LYS A CE 1 +ATOM 1292 N NZ . LYS A 1 162 ? 45.885 -3.587 1.430 1.00 95.85 ? 162 LYS A NZ 1 +HETATM 1293 CL CL . CL B 2 . ? 43.075 16.579 1.805 1.00 27.87 ? 173 CL A CL 1 +HETATM 1294 CL CL . CL C 2 . ? 31.309 19.909 -8.424 0.50 36.06 ? 178 CL A CL 1 +HETATM 1295 O O . HOH D 3 . ? 38.174 12.468 18.223 1.00 10.73 ? 171 HOH A O 1 +HETATM 1296 O O . HOH D 3 . ? 36.122 18.847 2.736 1.00 28.56 ? 172 HOH A O 1 +HETATM 1297 O O . HOH D 3 . ? 41.880 23.231 1.062 1.00 16.62 ? 174 HOH A O 1 +HETATM 1298 O O . HOH D 3 . ? 41.452 1.982 0.047 1.00 19.67 ? 175 HOH A O 1 +HETATM 1299 O O . HOH D 3 . ? 40.875 24.393 28.149 1.00 22.06 ? 176 HOH A O 1 +HETATM 1300 O O . HOH D 3 . ? 32.939 -7.862 4.369 1.00 24.11 ? 177 HOH A O 1 +HETATM 1301 O O . HOH D 3 . ? 40.257 12.961 20.155 1.00 14.57 ? 179 HOH A O 1 +HETATM 1302 O O . HOH D 3 . ? 44.857 10.726 -1.996 1.00 22.92 ? 180 HOH A O 1 +HETATM 1303 O O . HOH D 3 . ? 28.105 -6.785 4.959 1.00 20.04 ? 181 HOH A O 1 +HETATM 1304 O O . HOH D 3 . ? 33.221 12.846 22.527 1.00 21.93 ? 182 HOH A O 1 +HETATM 1305 O O . HOH D 3 . ? 33.966 11.262 29.079 1.00 26.08 ? 183 HOH A O 1 +HETATM 1306 O O . HOH D 3 . ? 48.487 9.958 28.425 1.00 51.32 ? 184 HOH A O 1 +HETATM 1307 O O . HOH D 3 . ? 31.140 5.490 23.505 1.00 32.23 ? 185 HOH A O 1 +HETATM 1308 O O . HOH D 3 . ? 40.527 5.382 20.523 1.00 27.69 ? 186 HOH A O 1 +HETATM 1309 O O . HOH D 3 . ? 44.699 3.885 20.674 1.00 35.74 ? 187 HOH A O 1 +HETATM 1310 O O . HOH D 3 . ? 39.336 22.639 -6.954 1.00 30.09 ? 188 HOH A O 1 +HETATM 1311 O O . HOH D 3 . ? 50.633 17.431 19.868 1.00 44.24 ? 189 HOH A O 1 +HETATM 1312 O O . HOH D 3 . ? 36.064 27.502 16.172 1.00 27.38 ? 190 HOH A O 1 +HETATM 1313 O O . HOH D 3 . ? 37.395 29.682 14.811 1.00 61.79 ? 191 HOH A O 1 +HETATM 1314 O O . HOH D 3 . ? 43.751 25.478 9.609 1.00 34.42 ? 192 HOH A O 1 +HETATM 1315 O O . HOH D 3 . ? 48.974 16.238 -2.961 1.00 20.55 ? 193 HOH A O 1 +HETATM 1316 O O . HOH D 3 . ? 34.978 5.666 -10.667 1.00 46.99 ? 194 HOH A O 1 +HETATM 1317 O O . HOH D 3 . ? 36.866 -1.270 11.470 1.00 18.73 ? 195 HOH A O 1 +HETATM 1318 O O . HOH D 3 . ? 46.316 19.822 30.574 1.00 40.96 ? 196 HOH A O 1 +HETATM 1319 O O . HOH D 3 . ? 24.565 13.217 -4.429 1.00 36.48 ? 197 HOH A O 1 +HETATM 1320 O O . HOH D 3 . ? 31.522 26.009 27.861 1.00 40.25 ? 198 HOH A O 1 +HETATM 1321 O O . HOH D 3 . ? 38.366 12.603 26.891 1.00 74.11 ? 199 HOH A O 1 +HETATM 1322 O O . HOH D 3 . ? 33.050 18.419 22.390 1.00 25.14 ? 200 HOH A O 1 +HETATM 1323 O O . HOH D 3 . ? 29.842 7.852 22.347 1.00 31.08 ? 201 HOH A O 1 +HETATM 1324 O O . HOH D 3 . ? 30.748 12.238 21.284 1.00 66.31 ? 202 HOH A O 1 +HETATM 1325 O O . HOH D 3 . ? 37.417 19.380 13.251 1.00 24.90 ? 203 HOH A O 1 +HETATM 1326 O O . HOH D 3 . ? 39.261 17.774 11.988 1.00 40.04 ? 204 HOH A O 1 +HETATM 1327 O O . HOH D 3 . ? 25.816 17.290 9.103 1.00 45.59 ? 206 HOH A O 1 +HETATM 1328 O O . HOH D 3 . ? 42.015 15.902 8.857 1.00 39.22 ? 207 HOH A O 1 +HETATM 1329 O O . HOH D 3 . ? 35.567 11.688 4.711 1.00 15.58 ? 208 HOH A O 1 +HETATM 1330 O O . HOH D 3 . ? 42.695 16.808 4.749 1.00 26.69 ? 209 HOH A O 1 +HETATM 1331 O O . HOH D 3 . ? 35.326 -5.618 0.893 1.00 31.11 ? 210 HOH A O 1 +HETATM 1332 O O . HOH D 3 . ? 46.933 9.570 -0.133 1.00 29.59 ? 211 HOH A O 1 +HETATM 1333 O O . HOH D 3 . ? 23.052 17.491 -1.484 1.00 33.73 ? 212 HOH A O 1 +HETATM 1334 O O . HOH D 3 . ? 25.923 -1.682 -1.086 1.00 19.34 ? 213 HOH A O 1 +HETATM 1335 O O . HOH D 3 . ? 21.956 -3.803 -1.669 1.00 34.19 ? 214 HOH A O 1 +HETATM 1336 O O . HOH D 3 . ? 32.235 21.679 -6.069 1.00 14.44 ? 215 HOH A O 1 +HETATM 1337 O O . HOH D 3 . ? 36.224 9.746 -8.560 1.00 30.18 ? 216 HOH A O 1 +HETATM 1338 O O . HOH D 3 . ? 34.156 -1.261 -9.892 1.00 42.13 ? 217 HOH A O 1 +HETATM 1339 O O . HOH D 3 . ? 28.337 8.881 -11.880 1.00 28.81 ? 218 HOH A O 1 +HETATM 1340 O O . HOH D 3 . ? 27.514 11.510 -11.549 1.00 40.54 ? 219 HOH A O 1 +HETATM 1341 O O . HOH D 3 . ? 28.692 13.566 23.666 1.00 49.18 ? 220 HOH A O 1 +HETATM 1342 O O . HOH D 3 . ? 44.081 5.590 17.210 1.00 36.23 ? 221 HOH A O 1 +HETATM 1343 O O . HOH D 3 . ? 29.640 25.200 17.510 1.00 38.78 ? 222 HOH A O 1 +HETATM 1344 O O . HOH D 3 . ? 42.457 -4.561 12.973 1.00 28.46 ? 223 HOH A O 1 +HETATM 1345 O O . HOH D 3 . ? 36.380 17.166 13.195 1.00 33.20 ? 224 HOH A O 1 +HETATM 1346 O O . HOH D 3 . ? 34.220 16.306 12.969 1.00 51.99 ? 225 HOH A O 1 +HETATM 1347 O O . HOH D 3 . ? 22.200 -3.075 11.472 1.00 44.52 ? 226 HOH A O 1 +HETATM 1348 O O . HOH D 3 . ? 48.885 6.684 12.075 1.00 45.22 ? 227 HOH A O 1 +HETATM 1349 O O . HOH D 3 . ? 48.021 11.264 10.410 1.00 47.44 ? 228 HOH A O 1 +HETATM 1350 O O . HOH D 3 . ? 42.102 16.958 12.070 1.00 31.00 ? 229 HOH A O 1 +HETATM 1351 O O . HOH D 3 . ? 43.503 14.197 6.152 1.00 35.04 ? 230 HOH A O 1 +HETATM 1352 O O . HOH D 3 . ? 42.727 -4.661 1.816 1.00 32.58 ? 231 HOH A O 1 +HETATM 1353 O O . HOH D 3 . ? 46.540 6.950 -1.239 1.00 34.16 ? 232 HOH A O 1 +HETATM 1354 O O . HOH D 3 . ? 44.998 7.958 -2.662 1.00 44.60 ? 233 HOH A O 1 +HETATM 1355 O O . HOH D 3 . ? 40.177 19.334 -7.126 1.00 58.18 ? 234 HOH A O 1 +HETATM 1356 O O . HOH D 3 . ? 31.094 0.023 -11.334 1.00 31.96 ? 235 HOH A O 1 +HETATM 1357 O O . HOH D 3 . ? 24.602 -2.497 -12.271 1.00 47.34 ? 236 HOH A O 1 +HETATM 1358 O O . HOH D 3 . ? 40.802 16.119 6.233 1.00 38.27 ? 237 HOH A O 1 +HETATM 1359 O O . HOH D 3 . ? 35.151 -2.510 -7.692 1.00 27.83 ? 238 HOH A O 1 +HETATM 1360 O O . HOH D 3 . ? 36.000 12.617 28.687 1.00 25.82 ? 239 HOH A O 1 +HETATM 1361 O O . HOH D 3 . ? 43.559 4.967 25.469 1.00 35.87 ? 240 HOH A O 1 +HETATM 1362 O O . HOH D 3 . ? 32.994 2.507 22.742 1.00 58.50 ? 241 HOH A O 1 +HETATM 1363 O O . HOH D 3 . ? 25.030 9.368 18.114 1.00 40.37 ? 242 HOH A O 1 +HETATM 1364 O O . HOH D 3 . ? 50.136 12.009 12.591 1.00 50.43 ? 243 HOH A O 1 +HETATM 1365 O O . HOH D 3 . ? 46.762 4.555 11.786 1.00 37.23 ? 244 HOH A O 1 +HETATM 1366 O O . HOH D 3 . ? 47.989 13.219 2.454 1.00 66.46 ? 245 HOH A O 1 +HETATM 1367 O O . HOH D 3 . ? 30.750 16.284 20.875 1.00 54.78 ? 246 HOH A O 1 +HETATM 1368 O O . HOH D 3 . ? 45.986 26.532 13.883 1.00 48.46 ? 247 HOH A O 1 +HETATM 1369 O O . HOH D 3 . ? 39.262 -5.591 6.476 1.00 36.66 ? 248 HOH A O 1 +HETATM 1370 O O . HOH D 3 . ? 38.629 10.532 -7.163 1.00 55.14 ? 249 HOH A O 1 +HETATM 1371 O O . HOH D 3 . ? 36.441 10.871 -10.939 1.00 58.05 ? 250 HOH A O 1 +HETATM 1372 O O . HOH D 3 . ? 33.959 13.184 -11.249 1.00 25.66 ? 251 HOH A O 1 +HETATM 1373 O O . HOH D 3 . ? 38.244 -4.674 -5.924 1.00 57.76 ? 252 HOH A O 1 +HETATM 1374 O O . HOH D 3 . ? 18.704 5.750 1.752 1.00 46.78 ? 253 HOH A O 1 +HETATM 1375 O O . HOH D 3 . ? 24.886 16.392 11.400 1.00 35.32 ? 254 HOH A O 1 +HETATM 1376 O O . HOH D 3 . ? 36.846 15.612 10.917 1.00 42.11 ? 256 HOH A O 1 +HETATM 1377 O O . HOH D 3 . ? 45.739 7.082 19.176 1.00 63.58 ? 257 HOH A O 1 +HETATM 1378 O O . HOH D 3 . ? 46.267 26.492 20.924 1.00 61.29 ? 258 HOH A O 1 +HETATM 1379 O O . HOH D 3 . ? 40.821 13.473 32.365 1.00 41.83 ? 259 HOH A O 1 +HETATM 1380 O O . HOH D 3 . ? 44.831 10.938 31.172 1.00 49.95 ? 260 HOH A O 1 +HETATM 1381 O O . HOH D 3 . ? 39.112 6.113 -7.313 1.00 46.13 ? 261 HOH A O 1 +HETATM 1382 O O . HOH D 3 . ? 49.337 8.866 10.848 1.00 50.96 ? 262 HOH A O 1 +HETATM 1383 O O . HOH D 3 . ? 44.583 16.071 9.508 1.00 75.28 ? 263 HOH A O 1 +HETATM 1384 O O . HOH D 3 . ? 44.656 13.932 32.950 1.00 69.56 ? 264 HOH A O 1 +HETATM 1385 O O . HOH D 3 . ? 34.635 13.700 16.528 1.00 41.18 ? 265 HOH A O 1 +HETATM 1386 O O . HOH D 3 . ? 34.330 15.795 15.973 1.00 37.76 ? 266 HOH A O 1 +HETATM 1387 O O . HOH D 3 . ? 35.436 14.776 14.066 1.00 49.52 ? 267 HOH A O 1 +HETATM 1388 O O . HOH D 3 . ? 16.215 9.152 10.301 1.00 48.83 ? 268 HOH A O 1 +HETATM 1389 O O . HOH D 3 . ? 44.359 22.215 9.987 1.00 47.23 ? 269 HOH A O 1 +HETATM 1390 O O . HOH D 3 . ? 30.195 18.483 -0.431 1.00 19.83 ? 270 HOH A O 1 +HETATM 1391 O O . HOH D 3 . ? 36.941 7.230 -9.598 1.00 44.49 ? 271 HOH A O 1 +HETATM 1392 O O . HOH D 3 . ? 17.968 12.991 -5.954 1.00 51.00 ? 272 HOH A O 1 +HETATM 1393 O O . HOH D 3 . ? 38.814 -6.161 1.050 1.00 32.78 ? 273 HOH A O 1 +HETATM 1394 O O . HOH D 3 . ? 31.400 11.713 15.538 1.00 30.16 ? 274 HOH A O 1 +HETATM 1395 O O . HOH D 3 . ? 28.613 18.852 6.518 1.00 56.34 ? 275 HOH A O 1 +HETATM 1396 O O . HOH D 3 . ? 19.043 11.359 1.405 1.00 55.19 ? 276 HOH A O 1 +HETATM 1397 O O . HOH D 3 . ? 34.415 -4.493 -6.067 1.00 35.44 ? 277 HOH A O 1 +HETATM 1398 O O . HOH D 3 . ? 41.217 25.588 31.393 1.00 33.63 ? 278 HOH A O 1 +HETATM 1399 O O . HOH D 3 . ? 19.449 16.292 -0.928 1.00 60.34 ? 279 HOH A O 1 +HETATM 1400 O O . HOH D 3 . ? 33.196 17.352 18.479 1.00 43.17 ? 280 HOH A O 1 +HETATM 1401 O O . HOH D 3 . ? 31.837 20.837 21.877 1.00 36.95 ? 281 HOH A O 1 +HETATM 1402 O O . HOH D 3 . ? 27.467 18.377 -7.958 1.00 51.38 ? 282 HOH A O 1 +HETATM 1403 O O . HOH D 3 . ? 44.949 3.593 15.961 1.00 52.04 ? 283 HOH A O 1 +HETATM 1404 O O . HOH D 3 . ? 50.214 12.546 26.433 1.00 36.87 ? 284 HOH A O 1 +HETATM 1405 O O . HOH D 3 . ? 43.204 15.971 14.911 1.00 42.07 ? 285 HOH A O 1 +HETATM 1406 O O . HOH D 3 . ? 50.097 16.608 27.032 1.00 42.55 ? 286 HOH A O 1 +HETATM 1407 O O . HOH D 3 . ? 29.940 12.632 12.868 1.00 69.82 ? 287 HOH A O 1 +HETATM 1408 O O . HOH D 3 . ? 44.285 1.205 16.729 1.00 37.32 ? 288 HOH A O 1 +HETATM 1409 O O . HOH D 3 . ? 20.771 9.683 13.647 1.00 45.49 ? 289 HOH A O 1 +HETATM 1410 O O . HOH D 3 . ? 21.429 -5.925 4.491 1.00 42.55 ? 290 HOH A O 1 +HETATM 1411 O O . HOH D 3 . ? 23.439 -5.823 -0.162 1.00 38.51 ? 291 HOH A O 1 +HETATM 1412 O O . HOH D 3 . ? 19.450 7.501 -2.186 1.00 49.50 ? 292 HOH A O 1 +HETATM 1413 O O . HOH D 3 . ? 28.003 -0.878 -12.451 1.00 51.17 ? 293 HOH A O 1 +HETATM 1414 O O . HOH D 3 . ? 47.763 1.671 10.357 1.00 56.66 ? 294 HOH A O 1 +HETATM 1415 O O . HOH D 3 . ? 46.974 3.803 14.741 1.00 44.72 ? 295 HOH A O 1 +HETATM 1416 O O . HOH D 3 . ? 41.993 -6.337 6.062 1.00 46.78 ? 296 HOH A O 1 +HETATM 1417 O O . HOH D 3 . ? 40.377 -5.972 3.273 1.00 63.77 ? 297 HOH A O 1 +HETATM 1418 O O . HOH D 3 . ? 45.358 16.534 14.367 1.00 45.97 ? 298 HOH A O 1 +HETATM 1419 O O . HOH D 3 . ? 33.074 13.387 14.646 1.00 31.75 ? 299 HOH A O 1 +HETATM 1420 O O . HOH D 3 . ? 29.025 10.247 23.122 1.00 42.84 ? 300 HOH A O 1 +HETATM 1421 O O . HOH D 3 . ? 18.713 4.477 -2.456 1.00 54.40 ? 301 HOH A O 1 +HETATM 1422 O O . HOH D 3 . ? 18.200 -1.555 6.406 1.00 44.29 ? 302 HOH A O 1 +HETATM 1423 O O . HOH D 3 . ? 33.823 18.888 3.774 1.00 67.98 ? 303 HOH A O 1 +HETATM 1424 O O . HOH D 3 . ? 41.881 19.431 10.317 1.00 67.70 ? 304 HOH A O 1 +HETATM 1425 O O . HOH D 3 . ? 34.878 21.356 10.356 1.00 39.60 ? 306 HOH A O 1 +HETATM 1426 O O . HOH D 3 . ? 32.017 19.007 19.803 1.00 45.34 ? 307 HOH A O 1 +HETATM 1427 O O . HOH D 3 . ? 39.158 14.732 34.595 1.00 64.11 ? 308 HOH A O 1 +HETATM 1428 O O . HOH D 3 . ? 35.079 27.332 1.268 1.00 58.48 ? 309 HOH A O 1 +HETATM 1429 O O . HOH D 3 . ? 47.959 25.191 30.895 1.00 66.83 ? 310 HOH A O 1 +HETATM 1430 O O . HOH D 3 . ? 29.343 1.675 -11.722 1.00 28.51 ? 311 HOH A O 1 +HETATM 1431 O O . HOH D 3 . ? 32.847 0.958 18.001 1.00 57.49 ? 312 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 PRO 143 143 143 PRO PRO 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 ? ? ? A . n +A 1 164 LEU 164 164 ? ? ? 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 CL 1 173 173 CL CL A . +C 2 CL 1 178 178 CL CL A . +D 3 HOH 1 171 171 HOH HOH A . +D 3 HOH 2 172 172 HOH HOH A . +D 3 HOH 3 174 174 HOH HOH A . +D 3 HOH 4 175 175 HOH HOH A . +D 3 HOH 5 176 176 HOH HOH A . +D 3 HOH 6 177 177 HOH HOH A . +D 3 HOH 7 179 179 HOH HOH A . +D 3 HOH 8 180 180 HOH HOH A . +D 3 HOH 9 181 181 HOH HOH A . +D 3 HOH 10 182 182 HOH HOH A . +D 3 HOH 11 183 183 HOH HOH A . +D 3 HOH 12 184 184 HOH HOH A . +D 3 HOH 13 185 185 HOH HOH A . +D 3 HOH 14 186 186 HOH HOH A . +D 3 HOH 15 187 187 HOH HOH A . +D 3 HOH 16 188 188 HOH HOH A . +D 3 HOH 17 189 189 HOH HOH A . +D 3 HOH 18 190 190 HOH HOH A . +D 3 HOH 19 191 191 HOH HOH A . +D 3 HOH 20 192 192 HOH HOH A . +D 3 HOH 21 193 193 HOH HOH A . +D 3 HOH 22 194 194 HOH HOH A . +D 3 HOH 23 195 195 HOH HOH A . +D 3 HOH 24 196 196 HOH HOH A . +D 3 HOH 25 197 197 HOH HOH A . +D 3 HOH 26 198 198 HOH HOH A . +D 3 HOH 27 199 199 HOH HOH A . +D 3 HOH 28 200 200 HOH HOH A . +D 3 HOH 29 201 201 HOH HOH A . +D 3 HOH 30 202 202 HOH HOH A . +D 3 HOH 31 203 203 HOH HOH A . +D 3 HOH 32 204 204 HOH HOH A . +D 3 HOH 33 206 206 HOH HOH A . +D 3 HOH 34 207 207 HOH HOH A . +D 3 HOH 35 208 208 HOH HOH A . +D 3 HOH 36 209 209 HOH HOH A . +D 3 HOH 37 210 210 HOH HOH A . +D 3 HOH 38 211 211 HOH HOH A . +D 3 HOH 39 212 212 HOH HOH A . +D 3 HOH 40 213 213 HOH HOH A . +D 3 HOH 41 214 214 HOH HOH A . +D 3 HOH 42 215 215 HOH HOH A . +D 3 HOH 43 216 216 HOH HOH A . +D 3 HOH 44 217 217 HOH HOH A . +D 3 HOH 45 218 218 HOH HOH A . +D 3 HOH 46 219 219 HOH HOH A . +D 3 HOH 47 220 220 HOH HOH A . +D 3 HOH 48 221 221 HOH HOH A . +D 3 HOH 49 222 222 HOH HOH A . +D 3 HOH 50 223 223 HOH HOH A . +D 3 HOH 51 224 224 HOH HOH A . +D 3 HOH 52 225 225 HOH HOH A . +D 3 HOH 53 226 226 HOH HOH A . +D 3 HOH 54 227 227 HOH HOH A . +D 3 HOH 55 228 228 HOH HOH A . +D 3 HOH 56 229 229 HOH HOH A . +D 3 HOH 57 230 230 HOH HOH A . +D 3 HOH 58 231 231 HOH HOH A . +D 3 HOH 59 232 232 HOH HOH A . +D 3 HOH 60 233 233 HOH HOH A . +D 3 HOH 61 234 234 HOH HOH A . +D 3 HOH 62 235 235 HOH HOH A . +D 3 HOH 63 236 236 HOH HOH A . +D 3 HOH 64 237 237 HOH HOH A . +D 3 HOH 65 238 238 HOH HOH A . +D 3 HOH 66 239 239 HOH HOH A . +D 3 HOH 67 240 240 HOH HOH A . +D 3 HOH 68 241 241 HOH HOH A . +D 3 HOH 69 242 242 HOH HOH A . +D 3 HOH 70 243 243 HOH HOH A . +D 3 HOH 71 244 244 HOH HOH A . +D 3 HOH 72 245 245 HOH HOH A . +D 3 HOH 73 246 246 HOH HOH A . +D 3 HOH 74 247 247 HOH HOH A . +D 3 HOH 75 248 248 HOH HOH A . +D 3 HOH 76 249 249 HOH HOH A . +D 3 HOH 77 250 250 HOH HOH A . +D 3 HOH 78 251 251 HOH HOH A . +D 3 HOH 79 252 252 HOH HOH A . +D 3 HOH 80 253 253 HOH HOH A . +D 3 HOH 81 254 254 HOH HOH A . +D 3 HOH 82 256 256 HOH HOH A . +D 3 HOH 83 257 257 HOH HOH A . +D 3 HOH 84 258 258 HOH HOH A . +D 3 HOH 85 259 259 HOH HOH A . +D 3 HOH 86 260 260 HOH HOH A . +D 3 HOH 87 261 261 HOH HOH A . +D 3 HOH 88 262 262 HOH HOH A . +D 3 HOH 89 263 263 HOH HOH A . +D 3 HOH 90 264 264 HOH HOH A . +D 3 HOH 91 265 265 HOH HOH A . +D 3 HOH 92 266 266 HOH HOH A . +D 3 HOH 93 267 267 HOH HOH A . +D 3 HOH 94 268 268 HOH HOH A . +D 3 HOH 95 269 269 HOH HOH A . +D 3 HOH 96 270 270 HOH HOH A . +D 3 HOH 97 271 271 HOH HOH A . +D 3 HOH 98 272 272 HOH HOH A . +D 3 HOH 99 273 273 HOH HOH A . +D 3 HOH 100 274 274 HOH HOH A . +D 3 HOH 101 275 275 HOH HOH A . +D 3 HOH 102 276 276 HOH HOH A . +D 3 HOH 103 277 277 HOH HOH A . +D 3 HOH 104 278 278 HOH HOH A . +D 3 HOH 105 279 279 HOH HOH A . +D 3 HOH 106 280 280 HOH HOH A . +D 3 HOH 107 281 281 HOH HOH A . +D 3 HOH 108 282 282 HOH HOH A . +D 3 HOH 109 283 283 HOH HOH A . +D 3 HOH 110 284 284 HOH HOH A . +D 3 HOH 111 285 285 HOH HOH A . +D 3 HOH 112 286 286 HOH HOH A . +D 3 HOH 113 287 287 HOH HOH A . +D 3 HOH 114 288 288 HOH HOH A . +D 3 HOH 115 289 289 HOH HOH A . +D 3 HOH 116 290 290 HOH HOH A . +D 3 HOH 117 291 291 HOH HOH A . +D 3 HOH 118 292 292 HOH HOH A . +D 3 HOH 119 293 293 HOH HOH A . +D 3 HOH 120 294 294 HOH HOH A . +D 3 HOH 121 295 295 HOH HOH A . +D 3 HOH 122 296 296 HOH HOH A . +D 3 HOH 123 297 297 HOH HOH A . +D 3 HOH 124 298 298 HOH HOH A . +D 3 HOH 125 299 299 HOH HOH A . +D 3 HOH 126 300 300 HOH HOH A . +D 3 HOH 127 301 301 HOH HOH A . +D 3 HOH 128 302 302 HOH HOH A . +D 3 HOH 129 303 303 HOH HOH A . +D 3 HOH 130 304 304 HOH HOH A . +D 3 HOH 131 306 306 HOH HOH A . +D 3 HOH 132 307 307 HOH HOH A . +D 3 HOH 133 308 308 HOH HOH A . +D 3 HOH 134 309 309 HOH HOH A . +D 3 HOH 135 310 310 HOH HOH A . +D 3 HOH 136 311 311 HOH HOH A . +D 3 HOH 137 312 312 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,D +# +_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 1992-07-15 +2 'Structure model' 1 1 2008-03-25 +3 'Structure model' 1 2 2011-07-13 +4 'Structure model' 1 3 2017-11-29 +5 'Structure model' 1 4 2020-07-22 +6 'Structure model' 1 5 2021-06-30 +# +_pdbx_audit_revision_details.ordinal 1 +_pdbx_audit_revision_details.revision_ordinal 1 +_pdbx_audit_revision_details.data_content_type 'Structure model' +_pdbx_audit_revision_details.provider repository +_pdbx_audit_revision_details.type 'Initial release' +_pdbx_audit_revision_details.description ? +_pdbx_audit_revision_details.details ? +# +loop_ +_pdbx_audit_revision_group.ordinal +_pdbx_audit_revision_group.revision_ordinal +_pdbx_audit_revision_group.data_content_type +_pdbx_audit_revision_group.group +1 2 'Structure model' 'Version format compliance' +2 3 'Structure model' 'Version format compliance' +3 4 'Structure model' 'Derived calculations' +4 4 'Structure model' Other +5 5 'Structure model' 'Data collection' +6 5 'Structure model' Other +7 5 'Structure model' 'Refinement description' +8 6 'Structure model' 'Data collection' +9 6 'Structure model' 'Derived calculations' +# +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 +4 5 'Structure model' diffrn +5 5 'Structure model' diffrn_detector +6 5 'Structure model' diffrn_radiation +7 5 'Structure model' diffrn_radiation_wavelength +8 5 'Structure model' diffrn_source +9 5 'Structure model' pdbx_database_status +10 5 'Structure model' software +11 6 'Structure model' diffrn_detector +12 6 'Structure model' diffrn_source +13 6 'Structure model' struct_site +# +loop_ +_pdbx_audit_revision_item.ordinal +_pdbx_audit_revision_item.revision_ordinal +_pdbx_audit_revision_item.data_content_type +_pdbx_audit_revision_item.item +1 4 'Structure model' '_pdbx_database_status.process_site' +2 5 'Structure model' '_pdbx_database_status.status_code_sf' +3 6 'Structure model' '_diffrn_detector.detector' +4 6 'Structure model' '_diffrn_source.source' +5 6 'Structure model' '_struct_site.pdbx_auth_asym_id' +6 6 'Structure model' '_struct_site.pdbx_auth_comp_id' +7 6 'Structure model' '_struct_site.pdbx_auth_seq_id' +# +loop_ +_software.name +_software.classification +_software.version +_software.citation_id +_software.pdbx_ordinal +_software.date +_software.type +_software.location +_software.language +TNT refinement . ? 1 ? ? ? ? +'AGROVATA / ROTAVATA' 'data scaling' . ? 2 ? ? ? ? +# +_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 1978 S.J.REMINGTON ET AL. PAPER SHOULD BE +CONSULTED FOR THESE SUBTLETIES. +; +# +_pdbx_validate_close_contact.id 1 +_pdbx_validate_close_contact.PDB_model_num 1 +_pdbx_validate_close_contact.auth_atom_id_1 O +_pdbx_validate_close_contact.auth_asym_id_1 A +_pdbx_validate_close_contact.auth_comp_id_1 HOH +_pdbx_validate_close_contact.auth_seq_id_1 265 +_pdbx_validate_close_contact.PDB_ins_code_1 ? +_pdbx_validate_close_contact.label_alt_id_1 ? +_pdbx_validate_close_contact.auth_atom_id_2 O +_pdbx_validate_close_contact.auth_asym_id_2 A +_pdbx_validate_close_contact.auth_comp_id_2 HOH +_pdbx_validate_close_contact.auth_seq_id_2 266 +_pdbx_validate_close_contact.PDB_ins_code_2 ? +_pdbx_validate_close_contact.label_alt_id_2 ? +_pdbx_validate_close_contact.dist 2.19 +# +loop_ +_pdbx_validate_symm_contact.id +_pdbx_validate_symm_contact.PDB_model_num +_pdbx_validate_symm_contact.auth_atom_id_1 +_pdbx_validate_symm_contact.auth_asym_id_1 +_pdbx_validate_symm_contact.auth_comp_id_1 +_pdbx_validate_symm_contact.auth_seq_id_1 +_pdbx_validate_symm_contact.PDB_ins_code_1 +_pdbx_validate_symm_contact.label_alt_id_1 +_pdbx_validate_symm_contact.site_symmetry_1 +_pdbx_validate_symm_contact.auth_atom_id_2 +_pdbx_validate_symm_contact.auth_asym_id_2 +_pdbx_validate_symm_contact.auth_comp_id_2 +_pdbx_validate_symm_contact.auth_seq_id_2 +_pdbx_validate_symm_contact.PDB_ins_code_2 +_pdbx_validate_symm_contact.label_alt_id_2 +_pdbx_validate_symm_contact.site_symmetry_2 +_pdbx_validate_symm_contact.dist +1 1 O A HOH 197 ? ? 1_555 O A HOH 198 ? ? 2_654 2.14 +2 1 CL A CL 173 ? ? 1_555 O A HOH 291 ? ? 4_655 2.17 +# +loop_ +_pdbx_validate_rmsd_bond.id +_pdbx_validate_rmsd_bond.PDB_model_num +_pdbx_validate_rmsd_bond.auth_atom_id_1 +_pdbx_validate_rmsd_bond.auth_asym_id_1 +_pdbx_validate_rmsd_bond.auth_comp_id_1 +_pdbx_validate_rmsd_bond.auth_seq_id_1 +_pdbx_validate_rmsd_bond.PDB_ins_code_1 +_pdbx_validate_rmsd_bond.label_alt_id_1 +_pdbx_validate_rmsd_bond.auth_atom_id_2 +_pdbx_validate_rmsd_bond.auth_asym_id_2 +_pdbx_validate_rmsd_bond.auth_comp_id_2 +_pdbx_validate_rmsd_bond.auth_seq_id_2 +_pdbx_validate_rmsd_bond.PDB_ins_code_2 +_pdbx_validate_rmsd_bond.label_alt_id_2 +_pdbx_validate_rmsd_bond.bond_value +_pdbx_validate_rmsd_bond.bond_target_value +_pdbx_validate_rmsd_bond.bond_deviation +_pdbx_validate_rmsd_bond.bond_standard_deviation +_pdbx_validate_rmsd_bond.linker_flag +1 1 CD A GLU 11 ? ? OE1 A GLU 11 ? ? 1.319 1.252 0.067 0.011 N +2 1 CD A GLU 128 ? ? OE1 A GLU 128 ? ? 1.323 1.252 0.071 0.011 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 ? ? 124.22 120.30 3.92 0.50 N +2 1 CB A ASP 47 ? ? CG A ASP 47 ? ? OD1 A ASP 47 ? ? 126.56 118.30 8.26 0.90 N +3 1 CB A ASP 47 ? ? CG A ASP 47 ? ? OD2 A ASP 47 ? ? 109.19 118.30 -9.11 0.90 N +4 1 CB A ASP 70 ? ? CG A ASP 70 ? ? OD1 A ASP 70 ? ? 125.56 118.30 7.26 0.90 N +5 1 CB A ASP 70 ? ? CG A ASP 70 ? ? OD2 A ASP 70 ? ? 112.73 118.30 -5.57 0.90 N +6 1 NE A ARG 80 ? ? CZ A ARG 80 ? ? NH1 A ARG 80 ? ? 125.10 120.30 4.80 0.50 N +7 1 CB A ASP 92 ? ? CG A ASP 92 ? ? OD2 A ASP 92 ? ? 123.97 118.30 5.67 0.90 N +8 1 CB A ASP 127 ? ? CG A ASP 127 ? ? OD1 A ASP 127 ? ? 126.35 118.30 8.05 0.90 N +9 1 CB A ASP 127 ? ? CG A ASP 127 ? ? OD2 A ASP 127 ? ? 111.58 118.30 -6.72 0.90 N +10 1 CB A TYR 139 ? ? CG A TYR 139 ? ? CD1 A TYR 139 ? ? 116.96 121.00 -4.04 0.60 N +11 1 CB A TYR 161 ? ? CG A TYR 161 ? ? CD1 A TYR 161 ? ? 116.47 121.00 -4.53 0.60 N +# +loop_ +_pdbx_unobs_or_zero_occ_residues.id +_pdbx_unobs_or_zero_occ_residues.PDB_model_num +_pdbx_unobs_or_zero_occ_residues.polymer_flag +_pdbx_unobs_or_zero_occ_residues.occupancy_flag +_pdbx_unobs_or_zero_occ_residues.auth_asym_id +_pdbx_unobs_or_zero_occ_residues.auth_comp_id +_pdbx_unobs_or_zero_occ_residues.auth_seq_id +_pdbx_unobs_or_zero_occ_residues.PDB_ins_code +_pdbx_unobs_or_zero_occ_residues.label_asym_id +_pdbx_unobs_or_zero_occ_residues.label_comp_id +_pdbx_unobs_or_zero_occ_residues.label_seq_id +1 1 Y 1 A ASN 163 ? A ASN 163 +2 1 Y 1 A LEU 164 ? A LEU 164 +# +loop_ +_pdbx_entity_nonpoly.entity_id +_pdbx_entity_nonpoly.name +_pdbx_entity_nonpoly.comp_id +2 'CHLORIDE ION' CL +3 water HOH +# diff --git a/slddb/tests/test_data/AMS_DATA.cif b/slddb/tests/test_data/AMS_DATA.cif new file mode 100644 index 0000000..e446cba --- /dev/null +++ b/slddb/tests/test_data/AMS_DATA.cif @@ -0,0 +1,233 @@ +data_global +_chemical_name_mineral 'Maghemite' +loop_ +_publ_author_name +'Pecharroman C' +'Gonzalez-Carreno T' +'Iglesias J E' +_journal_name_full 'Physics and Chemistry of Minerals' +_journal_volume 22 +_journal_year 1995 +_journal_page_first 21 +_journal_page_last 29 +_publ_section_title +; + The infrared dielectric properties of maghemite, gamma-Fe2O3, + from reflectance measurement on pressed powders + Sample: a) idealized +; +_database_code_amcsd 0007898 +_chemical_formula_sum 'Fe2.667 O4' +_cell_length_a 8.33 +_cell_length_b 8.33 +_cell_length_c 8.33 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 578.010 +_exptl_crystal_density_diffrn 4.894 +_symmetry_space_group_name_H-M 'F d 3 m' +loop_ +_space_group_symop_operation_xyz + 'x,y,z' + 'x,1/2+y,1/2+z' + '1/2+x,y,1/2+z' + '1/2+x,1/2+y,z' + '3/4+z,1/2-x,1/4+y' + '3/4+z,-x,3/4+y' + '1/4+z,1/2-x,3/4+y' + '1/4+z,-x,1/4+y' + '3/4-y,1/2+z,1/4-x' + '3/4-y,+z,3/4-x' + '1/4-y,1/2+z,3/4-x' + '1/4-y,+z,1/4-x' + '3/4+x,1/2-y,1/4+z' + '3/4+x,-y,3/4+z' + '1/4+x,1/2-y,3/4+z' + '1/4+x,-y,1/4+z' + '3/4-z,1/2+x,1/4-y' + '3/4-z,+x,3/4-y' + '1/4-z,1/2+x,3/4-y' + '1/4-z,+x,1/4-y' + '3/4+y,1/2-z,1/4+x' + '3/4+y,-z,3/4+x' + '1/4+y,1/2-z,3/4+x' + '1/4+y,-z,1/4+x' + '3/4-x,1/2+y,1/4-z' + '3/4-x,+y,3/4-z' + '1/4-x,1/2+y,3/4-z' + '1/4-x,+y,1/4-z' + '1/2+x,3/4-z,1/4-y' + '1/2+x,1/4-z,3/4-y' + '+x,3/4-z,3/4-y' + '+x,1/4-z,1/4-y' + '1/2-z,3/4+y,1/4+x' + '1/2-z,1/4+y,3/4+x' + '-z,3/4+y,3/4+x' + '-z,1/4+y,1/4+x' + '1/2+y,3/4-x,1/4-z' + '1/2+y,1/4-x,3/4-z' + '+y,3/4-x,3/4-z' + '+y,1/4-x,1/4-z' + '1/2-x,3/4+z,1/4+y' + '1/2-x,1/4+z,3/4+y' + '-x,3/4+z,3/4+y' + '-x,1/4+z,1/4+y' + '1/2+z,3/4-y,1/4-x' + '1/2+z,1/4-y,3/4-x' + '+z,3/4-y,3/4-x' + '+z,1/4-y,1/4-x' + '1/2-y,3/4+x,1/4+z' + '1/2-y,1/4+x,3/4+z' + '-y,3/4+x,3/4+z' + '-y,1/4+x,1/4+z' + 'x,1/2+z,1/2+y' + 'x,+z,+y' + '1/2+x,1/2+z,+y' + '1/2+x,+z,1/2+y' + '-z,1/2-y,1/2-x' + '-z,-y,-x' + '1/2-z,1/2-y,-x' + '1/2-z,-y,1/2-x' + 'y,1/2+x,1/2+z' + 'y,+x,+z' + '1/2+y,1/2+x,+z' + '1/2+y,+x,1/2+z' + '-x,1/2-z,1/2-y' + '-x,-z,-y' + '1/2-x,1/2-z,-y' + '1/2-x,-z,1/2-y' + 'z,1/2+y,1/2+x' + 'z,+y,+x' + '1/2+z,1/2+y,+x' + '1/2+z,+y,1/2+x' + '-y,1/2-x,1/2-z' + '-y,-x,-z' + '1/2-y,1/2-x,-z' + '1/2-y,-x,1/2-z' + '3/4+z,1/4+x,1/2-y' + '3/4+z,3/4+x,-y' + '1/4+z,1/4+x,-y' + '1/4+z,3/4+x,1/2-y' + '3/4-y,1/4-z,1/2+x' + '3/4-y,3/4-z,+x' + '1/4-y,1/4-z,+x' + '1/4-y,3/4-z,1/2+x' + '3/4+x,1/4+y,1/2-z' + '3/4+x,3/4+y,-z' + '1/4+x,1/4+y,-z' + '1/4+x,3/4+y,1/2-z' + '3/4-z,1/4-x,1/2+y' + '3/4-z,3/4-x,+y' + '1/4-z,1/4-x,+y' + '1/4-z,3/4-x,1/2+y' + '3/4+y,1/4+z,1/2-x' + '3/4+y,3/4+z,-x' + '1/4+y,1/4+z,-x' + '1/4+y,3/4+z,1/2-x' + '3/4-x,1/4-y,1/2+z' + '3/4-x,3/4-y,+z' + '1/4-x,1/4-y,+z' + '1/4-x,3/4-y,1/2+z' + '-z,3/4+x,3/4+y' + '-z,1/4+x,1/4+y' + '1/2-z,3/4+x,1/4+y' + '1/2-z,1/4+x,3/4+y' + 'y,3/4-z,3/4-x' + 'y,1/4-z,1/4-x' + '1/2+y,3/4-z,1/4-x' + '1/2+y,1/4-z,3/4-x' + '-x,3/4+y,3/4+z' + '-x,1/4+y,1/4+z' + '1/2-x,3/4+y,1/4+z' + '1/2-x,1/4+y,3/4+z' + 'z,3/4-x,3/4-y' + 'z,1/4-x,1/4-y' + '1/2+z,3/4-x,1/4-y' + '1/2+z,1/4-x,3/4-y' + '-y,3/4+z,3/4+x' + '-y,1/4+z,1/4+x' + '1/2-y,3/4+z,1/4+x' + '1/2-y,1/4+z,3/4+x' + 'x,3/4-y,3/4-z' + 'x,1/4-y,1/4-z' + '1/2+x,3/4-y,1/4-z' + '1/2+x,1/4-y,3/4-z' + '1/4-x,1/2+z,3/4-y' + '1/4-x,+z,1/4-y' + '3/4-x,1/2+z,1/4-y' + '3/4-x,+z,3/4-y' + '1/4+z,1/2-y,3/4+x' + '1/4+z,-y,1/4+x' + '3/4+z,1/2-y,1/4+x' + '3/4+z,-y,3/4+x' + '1/4-y,1/2+x,3/4-z' + '1/4-y,+x,1/4-z' + '3/4-y,1/2+x,1/4-z' + '3/4-y,+x,3/4-z' + '1/4+x,1/2-z,3/4+y' + '1/4+x,-z,1/4+y' + '3/4+x,1/2-z,1/4+y' + '3/4+x,-z,3/4+y' + '1/4-z,1/2+y,3/4-x' + '1/4-z,+y,1/4-x' + '3/4-z,1/2+y,1/4-x' + '3/4-z,+y,3/4-x' + '1/4+y,1/2-x,3/4+z' + '1/4+y,-x,1/4+z' + '3/4+y,1/2-x,1/4+z' + '3/4+y,-x,3/4+z' + '3/4-x,3/4-z,y' + '3/4-x,1/4-z,1/2+y' + '1/4-x,3/4-z,1/2+y' + '1/4-x,1/4-z,y' + '3/4+z,3/4+y,-x' + '3/4+z,1/4+y,1/2-x' + '1/4+z,3/4+y,1/2-x' + '1/4+z,1/4+y,-x' + '3/4-y,3/4-x,z' + '3/4-y,1/4-x,1/2+z' + '1/4-y,3/4-x,1/2+z' + '1/4-y,1/4-x,z' + '3/4+x,3/4+z,-y' + '3/4+x,1/4+z,1/2-y' + '1/4+x,3/4+z,1/2-y' + '1/4+x,1/4+z,-y' + '3/4-z,3/4-y,x' + '3/4-z,1/4-y,1/2+x' + '1/4-z,3/4-y,1/2+x' + '1/4-z,1/4-y,x' + '3/4+y,3/4+x,-z' + '3/4+y,1/4+x,1/2-z' + '1/4+y,3/4+x,1/2-z' + '1/4+y,1/4+x,-z' + '-z,-x,-y' + '-z,1/2-x,1/2-y' + '1/2-z,-x,1/2-y' + '1/2-z,1/2-x,-y' + 'y,z,x' + 'y,1/2+z,1/2+x' + '1/2+y,z,1/2+x' + '1/2+y,1/2+z,x' + '-x,-y,-z' + '-x,1/2-y,1/2-z' + '1/2-x,-y,1/2-z' + '1/2-x,1/2-y,-z' + 'z,x,y' + 'z,1/2+x,1/2+y' + '1/2+z,x,1/2+y' + '1/2+z,1/2+x,y' + '-y,-z,-x' + '-y,1/2-z,1/2-x' + '1/2-y,-z,1/2-x' + '1/2-y,1/2-z,-x' +loop_ +_atom_site_label +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_occupancy +Fe-oct 0.50000 0.50000 0.50000 0.83333 +Fe-tet 0.12500 0.12500 0.12500 1.00000 +O 0.25000 0.25000 0.25000 1.00000 + diff --git a/slddb/tests/test_dbcreation.py b/slddb/tests/test_dbcreation.py new file mode 100644 index 0000000..cb2e916 --- /dev/null +++ b/slddb/tests/test_dbcreation.py @@ -0,0 +1,103 @@ +import sys +import unittest + +from numpy import ndarray, testing + +from slddb import SLDDB, dbconfig, element_table + + +class TestCreateDB(unittest.TestCase): + @classmethod + def setUpClass(cls): + cls.db = SLDDB(":memory:") + cls.db.create_database() + + @classmethod + def tearDownClass(cls): + del cls.db + + def test_tables(self): + c = self.db.db.cursor() + c.execute("SELECT name FROM sqlite_master WHERE type='table'") + items = c.fetchall() + for i, tbl in enumerate([dbconfig.DB_MATERIALS_NAME]): + with self.subTest(msg=tbl, i=i): + self.assertTrue((tbl,) in items) + + def test_element_search(self): + with self.subTest("database search", i=0): + s1 = element_table.get_element("Si") + s2 = element_table.get_element(14) + with self.subTest("equality", i=0): + self.assertEqual(s1.Z, s2.Z) + self.assertEqual(s1.symbol, s2.symbol) + self.assertEqual(s1.mass, s2.mass) + self.assertEqual(s1.b, s2.b) + testing.assert_array_equal(s1._xdata, s2._xdata) + + def test_add_field(self): + # call without changes + self.db.update_fields() + + # call with appending column + dbconfig.DB_MATERIALS_FIELDS.append("testadd") + dbconfig.DB_MATERIALS_CONVERTERS.append(dbconfig.DB_MATERIALS_CONVERTERS[-1]) + dbconfig.DB_MATERIALS_FIELD_DEFAULTS.append(dbconfig.DB_MATERIALS_FIELD_DEFAULTS[-1]) + dbconfig.db_lookup = dict( + [ + (field, (i, converter, default)) + for i, (field, converter, default) in enumerate( + zip( + dbconfig.DB_MATERIALS_FIELDS, + dbconfig.DB_MATERIALS_CONVERTERS, + dbconfig.DB_MATERIALS_FIELD_DEFAULTS, + ) + ) + ] + ) + + self.db.update_fields() + + # call with inserted column + dbconfig.DB_MATERIALS_FIELDS.insert(5, "testadd2") + dbconfig.DB_MATERIALS_CONVERTERS.insert(5, dbconfig.DB_MATERIALS_CONVERTERS[-1]) + dbconfig.DB_MATERIALS_FIELD_DEFAULTS.insert(5, dbconfig.DB_MATERIALS_FIELD_DEFAULTS[-1]) + dbconfig.db_lookup = dict( + [ + (field, (i, converter, default)) + for i, (field, converter, default) in enumerate( + zip( + dbconfig.DB_MATERIALS_FIELDS, + dbconfig.DB_MATERIALS_CONVERTERS, + dbconfig.DB_MATERIALS_FIELD_DEFAULTS, + ) + ) + ] + ) + self.db.update_fields() + + # reset database + dbconfig.DB_MATERIALS_FIELDS.pop(-1) + dbconfig.DB_MATERIALS_FIELDS.pop(5) + dbconfig.DB_MATERIALS_CONVERTERS.pop(-1) + dbconfig.DB_MATERIALS_CONVERTERS.pop(5) + dbconfig.DB_MATERIALS_FIELD_DEFAULTS.pop(-1) + dbconfig.DB_MATERIALS_FIELD_DEFAULTS.pop(5) + dbconfig.db_lookup = dict( + [ + (field, (i, converter, default)) + for i, (field, converter, default) in enumerate( + zip( + dbconfig.DB_MATERIALS_FIELDS, + dbconfig.DB_MATERIALS_CONVERTERS, + dbconfig.DB_MATERIALS_FIELD_DEFAULTS, + ) + ) + ] + ) + self.db = SLDDB(":memory:") + self.db.create_database() + + def test_backup(self): + if sys.version_info.minor > 6: + self.db.backup(":memory:") diff --git a/slddb/tests/test_dbmaterial.py b/slddb/tests/test_dbmaterial.py new file mode 100644 index 0000000..0c2bff9 --- /dev/null +++ b/slddb/tests/test_dbmaterial.py @@ -0,0 +1,174 @@ +import json +import unittest + +from slddb import SLDDB +from slddb.comparators import ExactString + + +class TestMaterialDB(unittest.TestCase): + db: SLDDB + + @classmethod + def setUpClass(cls): + cls.db = SLDDB(":memory:") + cls.db.create_database() + + def test_add_item(self): + self.db.add_material("Iron Oxide 1", "Fe2O3", density=5.24) + self.db.add_material("Nickel", "Ni", density="8.9") + + with self.assertRaises(KeyError): + self.db.add_material("TestMaterial 1", "Fe2O3", beer="beer", density=2.0) + with self.assertRaises(ValueError): + self.db.add_material("TestMaterial 2", "Fe2O3") + + def test_update_item(self): + self.db.add_material("Iron Oxide E1", "Fe2O3", density=5.24) + res = self.db.search_material(name="Iron Oxide E1")[0] + self.db.update_material(res["ID"], description="updated description") + res2 = self.db.search_material(name="Iron Oxide E1")[0] + self.assertEqual(res2["description"], "updated description") + with self.assertRaises(KeyError): + self.db.update_material(res["ID"], fail_key="updated description") + with self.assertRaises(ValueError): + self.db.update_material(res["ID"], density=None) + + def test_search(self): + self.db.add_material("Iron Oxide 2", "Fe2O3", density=5.24, tags=["metal alloy"]) + self.db.add_material("Nickel 1", "Ni", density="8.9") + + res = self.db.search_material(name="oxide 2")[0] + self.assertEqual(res["density"], 5.24) + self.assertEqual(res["name"], "Iron Oxide 2") + self.assertEqual(res["formula"], "Fe2O3") + self.assertIsNone(res["FU_volume"]) + res = self.db.search_material(tags=["metal alloy"])[0] + self.assertEqual(res["density"], 5.24) + self.assertEqual(res["name"], "Iron Oxide 2") + self.assertEqual(res["formula"], "Fe2O3") + self.assertIsNone(res["FU_volume"]) + + def test_comparators(self): + self.db.add_material("Iron Oxide 3123", "Fe2O32", density=99.123, tags=["inorganic"]) + res = self.db.search_material(name=ExactString("oxide 3")) + self.assertEqual(len(res), 0) + res = self.db.search_material(name=ExactString("Iron Oxide 3123")) + self.assertEqual(len(res), 1) + # tests FormulaComparator + res = self.db.search_material(formula="O32") + self.assertEqual(len(res), 0) + res = self.db.search_material(formula="~O32") + self.assertEqual(len(res), 1) + # tests FuzzyFloat + res = self.db.search_material(density="99.123") + self.assertEqual(len(res), 1) + res = self.db.search_material(density="99.124") + self.assertEqual(len(res), 0) + res = self.db.search_material(density="~99.124") + self.assertEqual(len(res), 1) + res = self.db.search_material(density="99-100") + self.assertEqual(len(res), 1) + + def test_count(self): + self.db.add_material("Iron Oxide Count All", "Fe2O3", density=5.2411111, tags=["inorganic"]) + self.db.add_material("Nickel Count All", "Ni", density="8.9") + + res = self.db.count_material(name="count all") + self.assertEqual(2, res) + res = self.db.count_material(name="count all", tags=[]) + self.assertEqual(2, res) + res = self.db.count_material(name="count all", density=8.9) + self.assertEqual(1, res) + res = self.db.count_material(name="count all", density=5.2411111, join_and=False) + self.assertEqual(2, res) + res = self.db.count_material(name="count all", tags=["inorganic"]) + self.assertEqual(1, res) + res = self.db.count_material(name=ExactString("count all"), tags=["inorganic"]) + self.assertEqual(0, res) + self.db.count_material() + + def test_serializable_search(self): + self.db.add_material("Iron Oxide 3", "Fe2O3", density=5.24) + res = self.db.search_material(name="iron", serializable=True)[0] + json.dumps(res) + + def test_search_fail(self): + with self.assertRaises(KeyError): + self.db.search_material(beer="beer") + self.db.add_material("Iron Oxide 4", "Fe2O3", density=5.24) + with self.assertRaises(ValueError): + self.db.add_material("Iron Oxide 4", "Fe2O3", density=5.24) + + def test_count_fail(self): + with self.assertRaises(KeyError): + self.db.count_material(beer="beer") + + def test_search_empty(self): + res = self.db.search_material() + res2 = self.db.search_material() + self.assertEqual(res[0]["accessed"], res2[0]["accessed"]) + + def test_search_andor(self): + self.db.add_material("Iron Oxide light", "Fe2O3", density=5.0) + self.db.add_material("Iron Oxide heavy", "Fe2O3", density=6.0) + res1 = self.db.search_material(name="iron", density=5.0) + res2 = self.db.search_material(name="iron", density=5.0, join_and=False) + self.assertNotEqual(res1, res2) + + def test_selection(self): + self.db.add_material("To Select", "Pb", density=11.4) + self.db.add_material("Nickel false", "Ni", FU_volume=10.5) + res = self.db.search_material(density=11.4) + mat = self.db.select_material(res[0]) + self.assertAlmostEqual(mat.dens, 11.4) + res = self.db.search_material(FU_volume=10.5) + mat = self.db.select_material(res[0]) + self.assertEqual(mat.fu_volume, 10.5) + self.db.invalidate_material(res[0]["ID"], "testuser") + res = self.db.search_material(FU_volume=10.5, filter_invalid=False) + mat = self.db.select_material(res[0]) + self.assertEqual(mat.fu_volume, 10.5) + + def test_validate_item(self): + self.db.add_material("To Validate", "Pb", density=11.4) + res = self.db.search_material(name="To Validate", density=11.4) + self.db.validate_material(res[0]["ID"], "testuser") + res2 = self.db.search_material(ID=res[0]["ID"]) + self.assertIsNotNone(res2[0]["validated"]) + + def test_invalidate_item(self): + self.db.add_material("To Invalidate", "Pb", density=11.4) + res = self.db.search_material(name="To Invalidate", density=11.4) + self.db.invalidate_material(res[0]["ID"], "testuser") + res2 = self.db.search_material(ID=res[0]["ID"], filter_invalid=False) + self.assertIsNotNone(res2[0]["invalid"]) + res = self.db.search_material(name="To Invalidate", density=11.4) + self.assertEqual(0, len(res)) + + def test_tags(self): + self.db.add_material("Tag it", "Pb", density=11.4, tags=["magnetic", "metal"]) + res = self.db.search_material(name="Tag it") + del res[0]["accessed"] + res2 = self.db.search_material(tags=["magnetic"]) + del res2[0]["accessed"] + self.assertEqual(res, res2) + res2 = self.db.search_material(tags=["metal"]) + del res2[0]["accessed"] + self.assertEqual(res, res2) + res2 = self.db.search_material(tags=["magnetic", "metal"]) + del res2[0]["accessed"] + self.assertEqual(res, res2) + res2 = self.db.search_material(tags=["polymer"]) + self.assertEqual(len(res2), 0) + res2 = self.db.search_material(name="Tag it", tags=[]) + self.assertNotEqual(len(res2), 0) + del res2[0]["accessed"] + self.assertEqual(res, res2) + + def test_access_counter(self): + self.db.add_material("Iron Oxide 5", "Fe2O3", density=5.24) + r1 = self.db.search_material(name="iron")[0]["accessed"] + r2 = self.db.search_material(name="iron")[0]["accessed"] + r3 = self.db.search_material(name="iron")[0]["accessed"] + self.assertEqual(r1 + 1, r2) + self.assertEqual(r2 + 1, r3) diff --git a/slddb/tests/test_elements.py b/slddb/tests/test_elements.py new file mode 100644 index 0000000..cb95d69 --- /dev/null +++ b/slddb/tests/test_elements.py @@ -0,0 +1,57 @@ +import unittest + +import numpy as np + +from slddb import element_table + + +class TestFormula(unittest.TestCase): + def test_load_symbol(self): + element_table.get_element("O") + element_table.get_element("Cr") + element_table.get_element("Gd") + element_table.get_element("Pb") + element_table.get_element("U") + element_table.get_element("Pu") + element_table.get_element("D") + + def test_load_Z(self): + element_table.get_element(16) + element_table.get_element(8) + element_table.get_element(32) + + def test_load_isotope(self): + element_table.get_element("O[16]") + element_table.get_element("B[10]") + element_table.get_element("D") + element_table.get_element("H[2]") + + def test_equality(self): + e1 = element_table.get_element("O") + e2 = element_table.get_element("O") + e3 = element_table.get_element(8) + self.assertEqual(e1, e2) + self.assertEqual(e1, e3) + self.assertNotEqual(e1, 13) + + def test_hash(self): + d = {element_table.get_element("O"): "O"} + d[element_table.get_element("O")] + + def test_values(self): + e1 = element_table.get_element("Pb") + e2 = element_table.get_element("Pu") + self.assertEqual(type(e1.b), complex) + self.assertEqual(type(e1.Z), int) + self.assertEqual(type(e2.b), complex) + self.assertEqual(type(e2.Z), int) + + def test_properties(self): + e1 = element_table.get_element("Pb") + e2 = element_table.get_element("Pu") + self.assertEqual(type(e1.E), np.ndarray) + self.assertEqual(type(e1.f), np.ndarray) + self.assertEqual(type(e1.fp), np.ndarray) + self.assertEqual(type(e1.fpp), np.ndarray) + self.assertEqual(type(e1.f_of_E(8.0)), np.complex128) + self.assertTrue(np.isnan(e2.f_of_E(8.0))) diff --git a/slddb/tests/test_formula.py b/slddb/tests/test_formula.py new file mode 100644 index 0000000..74bdb52 --- /dev/null +++ b/slddb/tests/test_formula.py @@ -0,0 +1,78 @@ +import unittest + +from slddb.material import Formula + + +class TestFormula(unittest.TestCase): + def test_valid(self): + Formula("NaCl") + Formula("H2 O") + Formula("Cr3O4") + Formula("H12 C5O8") + Formula("H2O") + + def test_isotopes(self): + Formula("B[10]4C") + Formula("H[2]2O") + Formula("OH[2]2") + Formula("D2O") + + def test_compound_strings(self): + self.assertEqual(Formula("Na(Cl)"), Formula("Na1Cl1")) + self.assertEqual(Formula("(H)2 O"), Formula("H2O1")) + self.assertEqual(Formula("Fe(HO3)2"), Formula("Fe1H2O6")) + self.assertEqual(Formula("Fe1.5(HO3)2.5"), Formula("Fe1.5H2.5O7.5")) + self.assertEqual(Formula("(NaCl)2"), Formula("Na2Cl2")) + self.assertEqual(Formula("Cr(BO2)3(H2O)2"), Formula("Cr1B3O8H4")) + self.assertEqual(Formula("(BO2)3Cr(H2O)2"), Formula("Cr1B3O8H4")) + self.assertEqual(Formula("(BO2)3 Cr (H2O)2"), Formula("Cr1B3O8H4")) + + def test_invalid(self): + with self.assertRaises(ValueError): + Formula("z") + with self.assertRaises(ValueError): + Formula("") + with self.assertRaises(ValueError): + Formula("(Fe(BO)2)3") + with self.assertRaises(ValueError): + Formula("(FeBO23") + + def test_merge(self): + f1 = Formula("NaCl") + f2 = Formula("NaCl") + self.assertEqual(f1, f2) + + f2 = Formula("Na1Cl1") + self.assertEqual(f1, f2) + f2 = Formula("Na0.5Na0.5Cl1") + self.assertEqual(f1, f2) + + f2 = Formula("Na0.5Cl1Na0.5") + self.assertEqual(f1, f2) + + f2 = Formula("ClNa1.0") + self.assertEqual(f1, f2) + + f1 = Formula("H2O") + f2 = Formula("OH2") + self.assertEqual(f1, f2) + + def test_strparse(self): + str(Formula("NaCl")) + str(Formula("Na1Cl1.0")) + str(Formula("Na0.5Cl2")) + + def test_contains(self): + self.assertTrue("Cr" in Formula("Cr2O3")) + self.assertEqual(0, Formula("Fe2O3").index("Fe")) + self.assertEqual(1, Formula("Fe2O3").index("O")) + + def test_ambigous(self): + self.assertEqual(Formula("CLa"), Formula("C1La1")) + self.assertEqual(Formula("YB"), Formula("y1b1")) + self.assertEqual(Formula("PTa"), Formula("P1Ta1")) + self.assertEqual(Formula("BEu"), Formula("b1eu1")) + self.assertEqual(Formula("SBEu"), Formula("s1b1eu1")) + # lower case without numbers is not recommended, as it is not unique in many cases + self.assertEqual(Formula("beu"), Formula("be1u1")) + self.assertEqual(Formula("BEu"), Formula("b1eu1")) diff --git a/slddb/tests/test_material.py b/slddb/tests/test_material.py new file mode 100644 index 0000000..ff17e5e --- /dev/null +++ b/slddb/tests/test_material.py @@ -0,0 +1,269 @@ +import unittest + +from numpy.testing import assert_array_equal + +from slddb.constants import Cu_kalpha, Cu_kalpha1, Mo_kalpha, Mo_kalpha1 +from slddb.element_table import Element, element +from slddb.element_table.nlengths import NEUTRON_SCATTERING_LENGTHS +# reference data uses Henke tables +from slddb.element_table.xray_henke import XRAY_SCATTERING_FACTORS +from slddb.material import Formula, Material + +element.XRAY_SCATTERING_FACTORS = XRAY_SCATTERING_FACTORS +# import other n_lengths for coverage + +# calculated using NIST calculator at https://www.ncnr.nist.gov/resources/activation/ +REFERENCE_RESULTS = { + # compound: [neutron, xray Cu, xray Mo] + "Ni": [9.406e-6 - 0.001e-6j, 64.390e-6 - 1.351e-6j, 72.969e-6 - 2.894e-6j], # dens=8.9 + "Fe2O3": [7.176e-6 - 0j, 41.125e-6 - 3.635e-6j, 42.740e-6 - 0.956e-6j], # dens=5.24 + "D2O": [6.393e-6 - 0j, 9.455e-6 - 0.032e-6j, 9.416e-6 - 0.006e-6j], # dens=1.11 +} + + +class TestMaterial(unittest.TestCase): + def test_density(self): + m1 = Material([(Element("Ni"), 1.0)], dens=8.9) + m2 = Material([(Element("Fe"), 2.0), (Element("O"), 3.0)], dens=5.24) + self.assertAlmostEqual(m1.dens, 8.9) + self.assertAlmostEqual(m2.dens, 5.24) + with self.assertRaises(ValueError): + Material([(Element("Ni"), 1.0)], dens=5.0, fu_dens=1.04) + + def test_volume(self): + m1 = Material([(Element("Ni"), 1.0)], fu_volume=10.950863331638253) + m2 = Material([(Element("Fe"), 2.0), (Element("O"), 3.0)], fu_volume=50.60467453722025) + m3 = Material([(Element("Ni"), 1.0)], fu_dens=1.0 / 10.950863331638253) + self.assertAlmostEqual(m1.dens, 8.9, places=6) + self.assertAlmostEqual(m2.dens, 5.24, places=6) + self.assertAlmostEqual(m1.dens, m3.dens, places=6) + self.assertAlmostEqual(m1.fu_volume, 10.950863331638253, places=10) + self.assertAlmostEqual(m2.fu_volume, 50.60467453722025, places=10) + self.assertAlmostEqual(m3.fu_volume, 10.950863331638253, places=10) + with self.assertRaises(ValueError): + Material([(Element("Ni"), 1.0)], dens=5.0, fu_volume=10.950864) + + def test_rho_n(self): + m1 = Material([(Element("Ni"), 1.0)], rho_n=REFERENCE_RESULTS["Ni"][0]) + m2 = Material([(Element("Fe"), 2.0), (Element("O"), 3.0)], rho_n=REFERENCE_RESULTS["Fe2O3"][0]) + self.assertAlmostEqual(m1.dens, 8.9, places=3) + self.assertAlmostEqual(m2.dens, 5.24, places=3) + + def test_rho_x(self): + m1 = Material([(Element("Ni"), 1.0)], xsld=REFERENCE_RESULTS["Ni"][2], xE=Mo_kalpha) + m2 = Material([(Element("Fe"), 2.0), (Element("O"), 3.0)], xsld=REFERENCE_RESULTS["Fe2O3"][1], xE=Cu_kalpha) + self.assertAlmostEqual(m1.dens, 8.9, places=3) + self.assertAlmostEqual(m2.dens, 5.24, places=3) + + def test_formula(self): + m1 = Material([(Element("Ni"), 1.0)], xsld=REFERENCE_RESULTS["Ni"][2], xE=Mo_kalpha) + self.assertEqual(str(m1.formula), "Ni") + self.assertEqual(m1.formula, Formula([("Ni", 1.0)])) + + def test_creation(self): + Material([(Element("Ni"), 1.0)], dens=1.0) + Material("Ni", dens=1.0) + Material(Formula("Ni"), dens=1.0) + with self.assertRaises(TypeError): + Material(123.4, dens=1.0) + + def test_combine(self): + m1 = Material([(Element("Ni"), 1.0)], fu_volume=1.0) + m2 = Material([(Element("Co"), 1.0)], fu_volume=1.0) + ms = m1 + m2 + mss = m1 + m1 + mp1 = 2.0 * m1 + mp2 = m2 * 2.0 + self.assertEqual(str(ms.formula), "CoNi") + self.assertEqual(str(mss.formula), "Ni2") + self.assertEqual(ms.fu_volume, 2.0) + self.assertEqual(mp1.fu_volume, 2.0) + self.assertEqual(mp2.fu_volume, 2.0) + fs = m1.formula + m2.formula + m2.formula + self.assertEqual(str(fs), "Co2Ni") + + with self.assertRaises(ValueError): + m1 + "abc" + with self.assertRaises(ValueError): + "abc" * m1 + + def test_formula_calculations(self): + f1 = Formula("O") + f2 = Formula("H") + self.assertEqual(2 * f2 + f1, Formula("H2O")) + self.assertEqual(2 * f2 - f2, f2) + + def test_fail(self): + with self.assertRaises(ValueError): + Material([(Element("Ni"), 1.0)]) + with self.assertRaises(ValueError): + Material([(Element("Pu"), 1.0)], dens=20.0) + with self.assertRaises(ValueError): + Material([(Element("Po"), 1.0)], dens=20.0) + mok = Material("Ni", dens=1.0) + with self.assertRaises(ValueError): + -1 * mok + + def test_neutron_ni(self): + m1 = Material([(Element("Ni"), 1.0)], dens=8.9) + + # compare with value from NIST + self.assertAlmostEqual(m1.rho_n.real, REFERENCE_RESULTS["Ni"][0].real) + self.assertAlmostEqual(m1.rho_n.imag, REFERENCE_RESULTS["Ni"][0].imag) + + def test_neutron_d2o(self): + m1 = Material([(Element("D"), 2.0), (Element("O"), 1.0)], dens=1.11) + m2 = Material([(Element("H[2]"), 2.0), (Element("O"), 1.0)], dens=1.11) + + # compare with value from NIST + self.assertAlmostEqual(m1.rho_n.real, REFERENCE_RESULTS["D2O"][0].real) + self.assertAlmostEqual(m1.rho_n.imag, REFERENCE_RESULTS["D2O"][0].imag) + self.assertEqual(m1.rho_n, m2.rho_n) + + def test_neutron_fe2o3(self): + m2 = Material([(Element("Fe"), 2.0), (Element("O"), 3.0)], dens=5.24) + + # compare with value from NIST + self.assertAlmostEqual(m2.rho_n.real, REFERENCE_RESULTS["Fe2O3"][0].real) + self.assertAlmostEqual(m2.rho_n.imag, REFERENCE_RESULTS["Fe2O3"][0].imag) + + def test_xray_kalpha(self): + m2 = Material([(Element("Fe"), 2.0), (Element("O"), 3.0)], dens=5.24) + + # compare calculated values with known parameters from external sources + with self.subTest("Cu", i=0): + sld = m2.rho_of_E(Cu_kalpha) + # sld-calculator.appspot.com: 4.1125e-05 -3.6347e-06 + self.assertAlmostEqual(sld.real, 4.1125e-05) + self.assertAlmostEqual(sld.imag, -3.6347e-06) + # Henke: 8047.82959 eV delta=1.55382077E-05 beta=1.37184929E-06 + self.assertAlmostEqual(m2.delta_of_E(Cu_kalpha1), 1.55382e-05, places=5) + self.assertAlmostEqual(m2.beta_of_E(Cu_kalpha1), 1.37185e-06, places=5) + # Henke: 8047.83 eV mu=8.93664 µm + self.assertAlmostEqual(m2.mu_of_E(Cu_kalpha1), 1.0 / 8.93664e4, places=5) + with self.subTest("Mo", i=1): + sld = m2.rho_of_E(Mo_kalpha) + # sld-calculator.appspot.com: 4.274e-05 -9.5604e-07 + self.assertAlmostEqual(sld.real, 4.274e-05) + self.assertAlmostEqual(sld.imag, -9.5604e-07) + # Henke: 17479.4004 eV delta=3.4223483E-06 beta=7.66335759E-08 + self.assertAlmostEqual(m2.delta_of_E(Mo_kalpha1), 3.4223483e-06, places=5) + self.assertAlmostEqual(m2.beta_of_E(Mo_kalpha1), 7.66335759e-08, places=5) + # Henke: 17479.4 eV mu=73.6570 µm + self.assertAlmostEqual(m2.mu_of_E(Mo_kalpha1), 1.0 / 73.6570e4, places=5) + + def test_xray_all(self): + m2 = Material([(Element("Fe"), 2.0), (Element("O"), 3.0)], dens=5.24) + E1, rho = m2.rho_vs_E() + E2, delta = m2.delta_vs_E() + E3, beta = m2.beta_vs_E() + E4, mu = m2.mu_vs_E() + assert_array_equal(E1, E2) + assert_array_equal(E1, E3) + assert_array_equal(E1, E4) + + def test_magnetic(self): + m0 = Material([(Element("Fe"), 2.0), (Element("O"), 3.0)], dens=5.24) + m1 = Material([(Element("Fe"), 2.0), (Element("O"), 3.0)], dens=5.24, mu=3.5) + m2 = Material([(Element("Fe"), 2.0), (Element("O"), 3.0)], dens=5.24, M=m1.M) + self.assertEqual(m0.rho_m, 0.0) + self.assertEqual(m0.M, 0.0) + self.assertAlmostEqual(m1.mu, m2.mu) + self.assertAlmostEqual(m1.rho_m, m2.rho_m) + self.assertAlmostEqual(m1.M, m2.M) + with self.assertRaises(ValueError): + Material([(Element("Fe"), 2.0), (Element("O"), 3.0)], dens=5.24, mu=m1.mu, M=m1.M) + + def test_string_conversion(self): + m2 = Material([(Element("Mo"), 1.0), (Element("Fe"), 2.0), (Element("O"), 3.2)], dens=5.24, ID=13) + str(m2) + repr(m2) + m2 = Material( + [(Element("Mo"), 1.0), (Element("Fe"), 2.0), (Element("O"), 3.2)], dens=5.24, ID=None, name="MoFeO" + ) + str(m2) + repr(m2) + + def test_dict_conversion(self): + m1 = Material([(Element("Mo"), 1.0), (Element("Fe"), 2.0), (Element("O"), 3.2)], dens=5.24, ID=13) + m1.export(xray_units="sld") + m1.export(xray_units="n_db") + m1.export(xray_units="edens") + with self.assertRaises(ValueError): + m1.export(xray_units="test") + m2 = Material("B[10]4C", dens=2.55) + m2.export() + + def test_missing_data(self): + with self.assertRaises(ValueError): + Element() + e = Element("Mo") + self.assertEqual(e.f_of_E(1e10), 0.0 + 0j) + + def test_element_properties(self): + e = Element("Mo") + self.assertEqual(e.E.shape, e.f.shape) + self.assertEqual(e.E.shape, e.fp.shape) + self.assertEqual(e.E.shape, e.fpp.shape) + self.assertEqual(e.Lamda.shape, e.b_lambda.shape) + n = Element("Gd") + self.assertEqual(n.Lamda.shape, n.b_abs.shape) + self.assertEqual(n.Lamda.shape, n.b_lambda.shape) + + def test_lambda_interpolation(self): + n = Element("B") + self.assertAlmostEqual(n.b.imag, n.b_of_L(1.798).imag, 2) + n.b_of_L(0) + n.b_of_L(1000) + m = Material("B", dens=2.5) + self.assertAlmostEqual(m.rho_n.imag, m.rho_n_of_L(1.798).imag, 2) + Material("O", dens=2.5).b_vs_L() + + def test_element_strings(self): + e = Element("H") + str(e) + repr(e) + e = Element("H[2]") + str(e) + repr(e) + + def test_deuteration(self): + m1 = Material("H2O", dens=1.0) + m2 = Material("D2O", fu_dens=m1.fu_dens) + m3 = Material("HHxO", fu_dens=m1.fu_dens, name="exchangeable") + m4 = Material("HDO", fu_dens=m1.fu_dens) + self.assertEqual(m1.deuterated.formula, m2.formula) + self.assertAlmostEqual(m1.deuterated.fu_dens, m2.fu_dens) + self.assertEqual(m3.deuterated.formula, m2.formula) + self.assertAlmostEqual(m3.deuterated.fu_dens, m2.fu_dens) + self.assertEqual(m1.deuterate(0.5).formula, m4.formula) + self.assertAlmostEqual(m1.deuterate(0.5).fu_dens, m4.fu_dens) + self.assertEqual(m3.edeuterated.formula, Formula("DHxO")) + Material("HHxO", fu_dens=m1.fu_dens).edeuterated # check the case of name=None + + def test_exchange(self): + m1 = Material("H2O", dens=1.0) + m3 = Material("HHxO", fu_dens=m1.fu_dens) + m3a = Material("HHxO", fu_dens=m1.fu_dens, name="test") + m4 = Material("HDO", dens=1.0) + self.assertEqual(m1.formula, m3.not_exchanged.formula) + self.assertEqual(m4.formula, m3.exchanged.formula) + self.assertAlmostEqual(m3a.not_exchanged.fu_dens, m1.fu_dens) + self.assertAlmostEqual(m3a.exchanged.fu_dens, m1.fu_dens) + + def test_match_point(self): + m1 = Material("H2O", dens=1.0) + m2 = Material("D2O", fu_dens=m1.fu_dens) + # replace D2O with one that has equal volume + from slddb import material + + material.H2O = m1 + material.D2O = m2 + self.assertAlmostEqual((m1 + m2).match_point, 0.5) + self.assertAlmostEqual((3 * m1 + m2).match_point, 0.25) + self.assertAlmostEqual((m1 + 3 * m2).match_point, 0.75) + + m3 = Material("HDHx2O2", fu_dens=m1.fu_dens / 2.0) + self.assertAlmostEqual(m3.match_point, 0.5 / 1.1) + m4 = Material("D3O", fu_dens=m1.fu_dens) + self.assertTrue(m4.match_point > 1.0) diff --git a/slddb/tests/test_webapi.py b/slddb/tests/test_webapi.py new file mode 100644 index 0000000..2e0390c --- /dev/null +++ b/slddb/tests/test_webapi.py @@ -0,0 +1,263 @@ +import os +import shutil +import sys +import tempfile +import unittest +import zipfile + +from importlib import reload +from urllib import request + +from slddb.dbconfig import WEBAPI_URL + + +class TestWebAPI(unittest.TestCase): + server_available = True + + @classmethod + def setUpClass(cls): + # create a temporary fold to download python api and store database file + cls.path = os.path.join(tempfile.gettempdir(), "slddb_test") + if os.path.exists(cls.path): + shutil.rmtree(cls.path) # cleanup possible earlier runs + os.makedirs(cls.path) + + # try to download the module from website + try: + res = request.urlopen("http://127.0.0.1:5000/download_api", timeout=500) + except Exception: + try: + res = request.urlopen(f"{WEBAPI_URL}download_api", timeout=500) + except Exception: + cls.server_available = False + print("Server unreachable to download python api") + return + else: + server_url = WEBAPI_URL + else: + server_url = "http://127.0.0.1:5000/" + + with open(os.path.join(cls.path, "slddb.zip"), "wb") as f: + try: + f.write(res.read()) + except Exception: + cls.server_available = False + print("Server unreachable to download python api") + return + # clear all modules of slddb + for key in list(sys.modules.keys()): + if key.startswith("slddb"): + del sys.modules[key] + + # use the local api version to make sure test coverage works + global api, slddb + from orsopy import slddb + from slddb import api, dbconfig, webapi + + # overwrite local server URL + cls._api_url = dbconfig.WEBAPI_URL + dbconfig.WEBAPI_URL = server_url + webapi.WEBAPI_URL = dbconfig.WEBAPI_URL + # set a temporary database file + dbconfig.DB_FILE = os.path.join(cls.path, "slddb.db") + slddb.DB_FILE = dbconfig.DB_FILE + webapi.DB_FILE = slddb.DB_FILE + + @classmethod + def tearDownClass(cls): + try: + global api + try: + api.db.db.close() + except Exception: + pass + del api + except NameError: + pass + # delete temporary folder with all files + shutil.rmtree(cls.path) + + # clear all modules of slddb + for key in list(sys.modules.keys()): + if key.startswith("slddb"): + del sys.modules[key] + + def test_a_downloaddb(self): + if not self.server_available: + return + # make sure the path of the module is correct and that the database has not been downloaded + self.assertTrue(api.first_access) + # self.assertEqual(slddb.__file__, os.path.join(self.path, 'slddb', '__init__.py')) + self.assertFalse(os.path.exists(slddb.DB_FILE)) + # test of database download + api.download_db() + self.assertTrue(os.path.exists(slddb.DB_FILE)) + mtime = os.path.getmtime(slddb.DB_FILE) + # test of second download to overwrite + api.download_db() + m2time = os.path.getmtime(slddb.DB_FILE) + self.assertNotEqual(mtime, m2time) + # test error when server does not exist + from urllib.error import URLError + + from slddb import dbconfig, webapi + + webapi.WEBAPI_URL = "http://doesnot.exist/" + with self.assertRaises(URLError): + api.download_db() + webapi.WEBAPI_URL = dbconfig.WEBAPI_URL + # test error when file is wrong + api.db_suburl = "download_api" + with self.assertRaises(ValueError): + api.download_db() + api.db_suburl = "download_db" + + def test_b_check(self): + if not self.server_available: + return + api.first_access = True + if os.path.isfile(slddb.DB_FILE): + os.remove(slddb.DB_FILE) + api.check() + self.assertFalse(api.first_access) + api.first_access = True + api.check() + self.assertFalse(api.first_access) + api.check() + # check the update case + api.db.db.close() + del api.db + api.first_access = True + api.max_age = -1 + api.check() + api.max_age = 1 + # check warning if download url doesn't work during update + api.db.db.close() + del api.db + api.first_access = True + api.max_age = -1 + + from slddb import dbconfig, webapi + + webapi.WEBAPI_URL = "http://doesnot.exist/" + with self.assertWarns(UserWarning): + api.check() + api.max_age = 1 + webapi.WEBAPI_URL = dbconfig.WEBAPI_URL + api.check() + + def test_c_query(self): + if not self.server_available: + return + res = api.search(formula="Fe2O3") + self.assertGreater(len(res), 0) + self.assertIn("density", res[0]) + + def test_c_material(self): + if not self.server_available: + return + mat = api.material(1) + self.assertEqual(mat.__class__.__name__, "Material") + + def test_c_custom(self): + if not self.server_available: + return + mat = api.custom(formula="Au", dens=19.3) + self.assertEqual(mat.__class__.__name__, "Material") + + def test_d_local(self): + if not self.server_available: + return + # test database access if server is unavailable + from slddb import dbconfig, webapi + + webapi.WEBAPI_URL = "http://doesnot.exist/" + + with self.subTest(msg="local search", i=0): + # first search drop connection + api.use_webquery = True + api.search(formula="Fe2O3") + self.assertFalse(api.use_webquery) + res = api.search(formula="Fe2O3") + self.assertGreater(len(res), 0) + self.assertIn("density", res[0]) + with self.subTest(msg="local material", i=0): + api.use_webquery = True + mat = api.material(1) + self.assertFalse(api.use_webquery) + mat = api.material(1) + self.assertEqual(mat.__class__.__name__, "Material") + webapi.WEBAPI_URL = dbconfig.WEBAPI_URL + + def test_bio_blender(self): + if not self.server_available: + return + mat = api.bio_blender("aa", molecule="protein") + self.assertEqual(mat.__class__.__name__, "Material") + mat = api.bio_blender("aa", molecule="dna") + self.assertEqual(mat.__class__.__name__, "Material") + mat = api.bio_blender("aa", molecule="rna") + self.assertEqual(mat.__class__.__name__, "Material") + + +class TestConfigPaths(unittest.TestCase): + @classmethod + def setUpClass(cls): + # create a temporary fold to download python api and store database file + cls.path = os.path.join(tempfile.gettempdir(), "slddb_testconfig") + if os.path.exists(cls.path): + shutil.rmtree(cls.path) # cleanup possible earlier runs + os.makedirs(cls.path) + + cls.old_environ = dict(os.environ) + if "APPDATA" in os.environ: + del os.environ["APPDATA"] + if "XDG_CONFIG_HOME" in os.environ: + del os.environ["XDG_CONFIG_HOME"] + if "HOME" in os.environ: + del os.environ["HOME"] + + @classmethod + def tearDownClass(cls): + # delete temporary folder with all files and reset environment variables + shutil.rmtree(cls.path) + os.environ = cls.old_environ + + def test_macpath(self): + # mac version of config path + os.environ["APPDATA"] = self.path + from slddb import dbconfig + + reload(dbconfig) + del os.environ["APPDATA"] + + res_path = os.path.join(self.path, "slddb") + + self.assertEqual(dbconfig.configpath, res_path) + self.assertTrue(os.path.exists(res_path)) + + def test_linux(self): + # mac version of config path + os.environ["XDG_CONFIG_HOME"] = self.path + from slddb import dbconfig + + reload(dbconfig) + del os.environ["XDG_CONFIG_HOME"] + + res_path = os.path.join(self.path, "slddb") + + self.assertEqual(dbconfig.configpath, res_path) + self.assertTrue(os.path.exists(res_path)) + + def test_rest(self): + # mac version of config path + os.environ["HOME"] = self.path + from slddb import dbconfig + + reload(dbconfig) + del os.environ["HOME"] + + res_path = os.path.join(self.path, ".config", "slddb") + + self.assertEqual(dbconfig.configpath, res_path) + self.assertTrue(os.path.exists(res_path)) diff --git a/slddb/webapi.py b/slddb/webapi.py new file mode 100644 index 0000000..7190aef --- /dev/null +++ b/slddb/webapi.py @@ -0,0 +1,183 @@ +import datetime +import json +import os +import pathlib +import ssl +import warnings + +from urllib import parse, request +from urllib.error import URLError + +from . import DB_FILE, SLDDB +from .dbconfig import WEBAPI_URL +from .element_table import get_element +from .material import Formula, Material +from .api import query_api as local_query_api + + +class SLD_API: + """ + Python API for users of the SLDDB data. + + Allows to query the online database for materials, calculate SLDs and add new materials. + If connection to the server fails, a local copy of the database is used, instead. + + Usage: + from slddb import api + res=api.search(formula="Fe2O3") + res[0]['density'] => .... + + m=api.material(res[0]['ID']) # retrieve all data for the given material, see Material class. + sldn=m.rho_n # get nuclear neutron SLD (complex number) + sldm=m.rho_m # get magnetic neutron SLD (real number) + sldx=m.f_of_E(E=8.047823) # get x-ray SLD (complex number) for given energy, default is Cu-Kalpha + + # custom material just for SLD calculation, requires either dens, fu_volume, rho_n or xsld+xE + m=api.custom(formula='Au', dens=19.3) + + Units of results/queries: + density: g/cm³ + roh_n: Å^{-2} + roh_m: Å^{-2} + sldx: Å^{-2} + fu_volume: ų + """ + + db_suburl = "download_db" + max_age = 1 + db: SLDDB = None + + def __init__(self): + self.first_access = True + self.use_webquery = False + + def check(self): + # make sure the local database file is up to date, if not try to download newest version + if self.first_access: + now = datetime.datetime.now() + try: + stat = pathlib.Path(DB_FILE).stat() + except FileNotFoundError: + self.download_db() + else: + mtime = datetime.datetime.fromtimestamp(stat.st_ctime) + try: + mtime = max(mtime, datetime.datetime.fromtimestamp(stat.st_mtime)) + except AttributeError: + pass + if (now - mtime).days > self.max_age: + try: + self.download_db() + except URLError as err: + warnings.warn("Can't download new version of database; " + str(err)) + self.db = SLDDB(DB_FILE) # after potential update, make connection with local database + self.first_access = False + else: + return + + def download_db(self): + # noinspection PyUnresolvedReferences + context = ssl._create_unverified_context() + res = request.urlopen(WEBAPI_URL + self.db_suburl, context=context) + data = res.read() + if not data.startswith(b"SQLite format 3"): + raise ValueError("Error when downloading new database") + if os.path.isfile(DB_FILE): + os.remove(DB_FILE) + with open(DB_FILE, "wb") as fh: + fh.write(data) + + @staticmethod + def webquery(qdict): + data = parse.urlencode(qdict) + # noinspection PyUnresolvedReferences + context = ssl._create_unverified_context() + webdata = request.urlopen(WEBAPI_URL + "api?" + data, context=context) + return json.loads(webdata.read()) # return decoded data + + def localquery(self, qdict): + import warnings + warnings.warn("Using local query with options: " + str(qdict)) + return local_query_api(qdict) + + def search(self, **opts): + """ + Search for a particular material using a combination of provided search keys. + + Examples: + api.search(formula="Fe2O3") + api.search(density=5.242) + api.search(name='iron') + """ + if not self.use_webquery: + return self.localquery(opts) + + self.check() + try: + res = self.webquery(opts) + except URLError: + self.use_webquery = False + res = self.localquery(opts) + return res + + def material(self, ID): + """ + Returns the material object for a certain database entry specified by its unique ID. + + Example: + res=api.search(formula='Fe') + material=api.material(res[0]['ID']) + print(material.dens, material.rho_n, material.f_of_E(8.0)) + """ + res = self.search(ID=int(ID)) + + f = Formula(res["formula"], sort=False) + mat_data = dict(dens=float(res["density"]), ID=ID, extra_data={}) + if res.get("name", None): + mat_data["name"] = res["name"] + if res.get("mu", 0.0): + mat_data["mu"] = res["mu"] + elif res.get("M", 0.0): + mat_data["M"] = res["M"] + for key in ["ORSO_validated", "description", "doi", "reference"]: + if key in res: + mat_data["extra_data"][key] = res[key] + out = Material([(get_element(element), amount) for element, amount in f], **mat_data) + return out + + @staticmethod + def custom(formula, dens=None, fu_volume=None, rho_n=None, mu=0.0, xsld=None, xE=None): + """ + Returns the material object for a certain material as specified by caller. + + Example: + res=api.custom('Fe', dens=7.8) + print(material.dens, material.rho_n, material.f_of_E(8.0)) + """ + f = Formula(formula, sort=False) + out = Material( + [(get_element(element), amount) for element, amount in f], + dens=dens, + fu_volume=fu_volume, + rho_n=rho_n, + mu=mu, + xsld=xsld, + xE=xE, + ) + return out + + def bio_blender(self, sequence, molecule="protein"): + """ + Get material for protein, DNA or RNA. Provide a letter sequence and molecule type ('protein', 'dna', 'rna'). + """ + opts = {molecule.lower(): sequence, "sldcalc": "true"} + res = self.search(**opts) + mat_data = dict(fu_volume=float(res["fu_volume"]), name=f"BioBlender-{molecule.lower()}", extra_data={}) + for key in [ + "description", + ]: + if key in res: + mat_data["extra_data"][key] = res[key] + + out = Material(Formula(res["formula"]), **mat_data) + return out diff --git a/flaskr/__init__.py b/slddb_server/__init__.py similarity index 95% rename from flaskr/__init__.py rename to slddb_server/__init__.py index f8687d5..3e4fdd9 100644 --- a/flaskr/__init__.py +++ b/slddb_server/__init__.py @@ -15,25 +15,26 @@ except ImportError: from wsgiref.util import FileWrapper -from orsopy import slddb -from orsopy.slddb import dbconfig -from orsopy.slddb.dbconfig import DB_MATERIALS_FIELDS, DB_MATERIALS_HIDDEN_DATA, db_lookup -from orsopy.slddb.material import Formula -from orsopy.slddb import constants +import slddb +from slddb import dbconfig +from slddb.dbconfig import DB_MATERIALS_FIELDS, DB_MATERIALS_HIDDEN_DATA, db_lookup +from slddb.material import Formula +from slddb import constants __version__ = "1.0.2" -app=Flask("ORSO SLD Data Base", template_folder='flaskr/templates', - static_folder='flaskr/static') +app=Flask("ORSO SLD Data Base", template_folder='slddb_server/templates', + static_folder='slddb_server/static') # Try speeding up page load by using timed caching (reduce time lost due to TTFB) app.config['SEND_FILE_MAX_AGE_DEFAULT'] = 3600 # for flask use database file in instance folder -DB_FILE=os.path.join(app.instance_path, 'slddb.db');dbconfig.DB_FILE=DB_FILE;slddb.DB_FILE=DB_FILE +DB_FILE=os.path.join(app.instance_path, 'slddb.db') +dbconfig.DB_FILE=DB_FILE +slddb.DB_FILE=DB_FILE # local imports after defining the DB_FILE -# TODO: get rid of the coupling introduced by this -from .api import calc_api, select_api, search_api +from slddb.api import calc_api, select_api, search_api, query_api from .querydb import search_db, show_search, custom_query from .calcsld import calculate_selection, calculate_user, validate_selection, invalidate_selection, \ get_graph_xray, get_absorption_graph, get_deuteration_graph @@ -206,16 +207,7 @@ def combine_blender(): @app.route('/api', methods=['GET']) def api_query(): - if 'ID' in request.args: - # handle as query - return select_api(request.args) - elif 'sldcalc' in request.args: - return calc_api(request.args) - elif 'get_fields' in request.args: - return json.dumps([field for field in DB_MATERIALS_FIELDS if field not in DB_MATERIALS_HIDDEN_DATA], - indent=' ') - else: - return search_api(request.args) + return json.dumps(query_api(request.args), indent=4) @app.route('/api_download', methods=['GET']) def api_download(): diff --git a/flaskr/authentication.py b/slddb_server/authentication.py similarity index 100% rename from flaskr/authentication.py rename to slddb_server/authentication.py diff --git a/slddb_server/blender.py b/slddb_server/blender.py new file mode 100644 index 0000000..2428007 --- /dev/null +++ b/slddb_server/blender.py @@ -0,0 +1,58 @@ +import os +import tempfile +from flask import redirect, url_for +from werkzeug.utils import secure_filename + +from slddb.importers import CifImporter, PolymerSequence +from slddb.blender import collect_blend + +CALC_DEFAULT_FIELDS = dict(densinput='volume', mu=0.0, magninput='muB') + + +def calculate_blend(mtype, name, idstr): + result = collect_blend(mtype, idstr) + return redirect(url_for('calculate_sld', _anchor='results_header', + formula=str(result.formula), density=result.fu_volume, + name=name or mtype, description=result.extra_data.get('description', None), + **CALC_DEFAULT_FIELDS)) + + +def formula_from_pdb(file_obj, sequence=1): + filename=secure_filename(file_obj.filename) + full_path=os.path.join(tempfile.gettempdir(), filename) + file_obj.save(full_path) + if filename.endswith('.gz'): + import gzip + txt=gzip.open(full_path, 'rb').read() + os.remove(full_path) + full_path=os.path.join(tempfile.gettempdir(), filename[:-3]) + open(full_path, 'wb').write(txt) + if full_path.endswith('.cif'): + try: + data=CifImporter(full_path, validate=False, sequence=sequence) + except IndexError: + return None, None + os.remove(full_path) + if type(data.formula) is PolymerSequence: + return data.name, data.formula + else: + return None, None + else: + txt=open(full_path, 'r').read() + blocks=[] + block_start=txt.find('>') + while block_start!=-1: + block_end=txt.find('>', block_start+1) + blocks.append((block_start, block_end)) + block_start=block_end + if sequence>len(blocks): + return None,None + block=txt[blocks[sequence-1][0]:blocks[sequence-1][1]].splitlines() + head='';data='' + for line in block: + if line.startswith('>'): + head+=line[1:] + else: + data+=line+'\n' + head_items=head.split('|') + return head_items[0], data.strip() diff --git a/flaskr/calcsld.py b/slddb_server/calcsld.py similarity index 97% rename from flaskr/calcsld.py rename to slddb_server/calcsld.py index 3865504..bde6e89 100644 --- a/flaskr/calcsld.py +++ b/slddb_server/calcsld.py @@ -3,10 +3,10 @@ from flask import render_template -from orsopy.slddb.constants import Cu_kalpha, Mo_kalpha, r_e, r_e_angstrom -from orsopy.slddb import SLDDB, DB_FILE -from orsopy.slddb.material import Material, Formula, H2O, D2O -from orsopy.slddb.element_table import get_element +from slddb.constants import Cu_kalpha, Mo_kalpha, r_e, r_e_angstrom +from slddb import SLDDB, DB_FILE +from slddb.material import Material, Formula, H2O, D2O +from slddb.element_table import get_element from numpy import nan_to_num import base64 diff --git a/flaskr/create_svg/create.bat b/slddb_server/create_svg/create.bat similarity index 100% rename from flaskr/create_svg/create.bat rename to slddb_server/create_svg/create.bat diff --git a/flaskr/create_svg/formula_sld.tex b/slddb_server/create_svg/formula_sld.tex similarity index 100% rename from flaskr/create_svg/formula_sld.tex rename to slddb_server/create_svg/formula_sld.tex diff --git a/flaskr/create_svg/header.tex b/slddb_server/create_svg/header.tex similarity index 100% rename from flaskr/create_svg/header.tex rename to slddb_server/create_svg/header.tex diff --git a/flaskr/email_encryption.py b/slddb_server/email_encryption.py similarity index 100% rename from flaskr/email_encryption.py rename to slddb_server/email_encryption.py diff --git a/flaskr/inputdb.py b/slddb_server/inputdb.py similarity index 95% rename from flaskr/inputdb.py rename to slddb_server/inputdb.py index a932b52..36ef856 100644 --- a/flaskr/inputdb.py +++ b/slddb_server/inputdb.py @@ -3,11 +3,11 @@ from werkzeug.utils import secure_filename from .querydb import search_db -from .blender import collect_protein, collect_blend +from slddb.blender import collect_protein, collect_blend from .email_encryption import encryptor -from orsopy.slddb import SLDDB, DB_FILE -from orsopy.slddb.dbconfig import DB_MATERIALS_FIELDS, DB_MATERIALS_HIDDEN_DATA, db_lookup -from orsopy.slddb.importers import CifImporter, PolymerSequence +from slddb import SLDDB, DB_FILE +from slddb.dbconfig import DB_MATERIALS_FIELDS, DB_MATERIALS_HIDDEN_DATA, db_lookup +from slddb.importers import CifImporter, PolymerSequence input_fields=[field for field in DB_MATERIALS_FIELDS[1:] if field not in DB_MATERIALS_HIDDEN_DATA] diff --git a/flaskr/periodic_table.py b/slddb_server/periodic_table.py similarity index 93% rename from flaskr/periodic_table.py rename to slddb_server/periodic_table.py index ee8b5b3..acacea7 100644 --- a/flaskr/periodic_table.py +++ b/slddb_server/periodic_table.py @@ -1,8 +1,8 @@ from flask import flash, render_template, redirect, url_for -from orsopy.slddb import SLDDB, DB_FILE -from orsopy.slddb.element_table.element import ELEMENT_NAMES, ELEMENT_FULLNAMES -from orsopy.slddb.element_table import get_element -from orsopy.slddb.constants import Cu_kalpha, Mo_kalpha +from slddb import SLDDB, DB_FILE +from slddb.element_table.element import ELEMENT_NAMES, ELEMENT_FULLNAMES +from slddb.element_table import get_element +from slddb.constants import Cu_kalpha, Mo_kalpha # The number of elements on the left and right of the periodic table per row COL_RANGES = [(1, 1), (2, 6), (2, 6), (2, 16), (2, 16), (3, 15), (3, 15)] diff --git a/flaskr/querydb.py b/slddb_server/querydb.py similarity index 96% rename from flaskr/querydb.py rename to slddb_server/querydb.py index 33f1f89..ffaf55e 100644 --- a/flaskr/querydb.py +++ b/slddb_server/querydb.py @@ -2,8 +2,8 @@ from flask_login import current_user from .email_encryption import encryptor -from orsopy.slddb import SLDDB, DB_FILE -from orsopy.slddb.dbconfig import DB_MATERIALS_FIELDS, DB_MATERIALS_HIDDEN_DATA, db_lookup +from slddb import SLDDB, DB_FILE +from slddb.dbconfig import DB_MATERIALS_FIELDS, DB_MATERIALS_HIDDEN_DATA, db_lookup main_fields=['name', 'formula', 'tags'] advanced_fields=['ID', 'physical_state', 'description','reference', 'CAS_No', 'temperature', 'comments', 'data_origin'] diff --git a/flaskr/sample_model.py b/slddb_server/sample_model.py similarity index 97% rename from flaskr/sample_model.py rename to slddb_server/sample_model.py index f2b3cce..65f221f 100644 --- a/flaskr/sample_model.py +++ b/slddb_server/sample_model.py @@ -10,12 +10,12 @@ from matplotlib.figure import Figure from dataclasses import dataclass, asdict -from orsopy.fileio.model_building_blocks import Material +from slddb.material import Material from refnx.reflect import SLD, ReflectModel, Structure from orsopy.fileio import model_language, model_complex -from orsopy.slddb import api as slddb_api -from orsopy.slddb import SLDDB, DB_FILE -from orsopy.utils.chemical_formula import Formula +from slddb import api as slddb_api +from slddb import SLDDB, DB_FILE +# from slddb.chemical_formula import Formula # make sure the material resolution is done locally slddb_api.use_webquery = False @@ -35,7 +35,6 @@ class LayerInfo: sldn_i: float sldm: float -#TODO: Add resolved_samples table creation to databse setup. def simulate_reflectivity(hash): db = sqlite3.connect(DB_FILE) c = db.cursor() diff --git a/flaskr/static/JSON_vector_logo.svg b/slddb_server/static/JSON_vector_logo.svg similarity index 100% rename from flaskr/static/JSON_vector_logo.svg rename to slddb_server/static/JSON_vector_logo.svg diff --git a/flaskr/static/ORSO_Logo_clean.png b/slddb_server/static/ORSO_Logo_clean.png similarity index 100% rename from flaskr/static/ORSO_Logo_clean.png rename to slddb_server/static/ORSO_Logo_clean.png diff --git a/flaskr/static/ace.js b/slddb_server/static/ace.js similarity index 100% rename from flaskr/static/ace.js rename to slddb_server/static/ace.js diff --git a/flaskr/static/bio_blender.js b/slddb_server/static/bio_blender.js similarity index 100% rename from flaskr/static/bio_blender.js rename to slddb_server/static/bio_blender.js diff --git a/flaskr/static/bio_blender.png b/slddb_server/static/bio_blender.png similarity index 100% rename from flaskr/static/bio_blender.png rename to slddb_server/static/bio_blender.png diff --git a/flaskr/static/collapsible.js b/slddb_server/static/collapsible.js similarity index 100% rename from flaskr/static/collapsible.js rename to slddb_server/static/collapsible.js diff --git a/flaskr/static/favicon.ico b/slddb_server/static/favicon.ico similarity index 100% rename from flaskr/static/favicon.ico rename to slddb_server/static/favicon.ico diff --git a/flaskr/static/formula_sld-1.svg b/slddb_server/static/formula_sld-1.svg similarity index 100% rename from flaskr/static/formula_sld-1.svg rename to slddb_server/static/formula_sld-1.svg diff --git a/flaskr/static/formula_sld-2.svg b/slddb_server/static/formula_sld-2.svg similarity index 100% rename from flaskr/static/formula_sld-2.svg rename to slddb_server/static/formula_sld-2.svg diff --git a/flaskr/static/general.js b/slddb_server/static/general.js similarity index 100% rename from flaskr/static/general.js rename to slddb_server/static/general.js diff --git a/flaskr/static/general_style.css b/slddb_server/static/general_style.css similarity index 100% rename from flaskr/static/general_style.css rename to slddb_server/static/general_style.css diff --git a/flaskr/static/highlight.min.css b/slddb_server/static/highlight.min.css similarity index 100% rename from flaskr/static/highlight.min.css rename to slddb_server/static/highlight.min.css diff --git a/flaskr/static/highlight.min.js b/slddb_server/static/highlight.min.js similarity index 100% rename from flaskr/static/highlight.min.js rename to slddb_server/static/highlight.min.js diff --git a/flaskr/static/input.js b/slddb_server/static/input.js similarity index 100% rename from flaskr/static/input.js rename to slddb_server/static/input.js diff --git a/flaskr/static/layout_about.css b/slddb_server/static/layout_about.css similarity index 100% rename from flaskr/static/layout_about.css rename to slddb_server/static/layout_about.css diff --git a/flaskr/static/layout_admin.css b/slddb_server/static/layout_admin.css similarity index 100% rename from flaskr/static/layout_admin.css rename to slddb_server/static/layout_admin.css diff --git a/flaskr/static/layout_base.css b/slddb_server/static/layout_base.css similarity index 100% rename from flaskr/static/layout_base.css rename to slddb_server/static/layout_base.css diff --git a/flaskr/static/layout_bio_blender.css b/slddb_server/static/layout_bio_blender.css similarity index 100% rename from flaskr/static/layout_bio_blender.css rename to slddb_server/static/layout_bio_blender.css diff --git a/flaskr/static/layout_input.css b/slddb_server/static/layout_input.css similarity index 100% rename from flaskr/static/layout_input.css rename to slddb_server/static/layout_input.css diff --git a/flaskr/static/layout_periodic_table.css b/slddb_server/static/layout_periodic_table.css similarity index 100% rename from flaskr/static/layout_periodic_table.css rename to slddb_server/static/layout_periodic_table.css diff --git a/flaskr/static/layout_sample.css b/slddb_server/static/layout_sample.css similarity index 100% rename from flaskr/static/layout_sample.css rename to slddb_server/static/layout_sample.css diff --git a/flaskr/static/layout_search.css b/slddb_server/static/layout_search.css similarity index 100% rename from flaskr/static/layout_search.css rename to slddb_server/static/layout_search.css diff --git a/flaskr/static/layout_sldcalc.css b/slddb_server/static/layout_sldcalc.css similarity index 100% rename from flaskr/static/layout_sldcalc.css rename to slddb_server/static/layout_sldcalc.css diff --git a/flaskr/static/mode-yaml.js b/slddb_server/static/mode-yaml.js similarity index 100% rename from flaskr/static/mode-yaml.js rename to slddb_server/static/mode-yaml.js diff --git a/flaskr/static/orso_db.png b/slddb_server/static/orso_db.png similarity index 100% rename from flaskr/static/orso_db.png rename to slddb_server/static/orso_db.png diff --git a/flaskr/static/periodic_table.js b/slddb_server/static/periodic_table.js similarity index 100% rename from flaskr/static/periodic_table.js rename to slddb_server/static/periodic_table.js diff --git a/flaskr/static/periodic_table.png b/slddb_server/static/periodic_table.png similarity index 100% rename from flaskr/static/periodic_table.png rename to slddb_server/static/periodic_table.png diff --git a/flaskr/static/sample_model.js b/slddb_server/static/sample_model.js similarity index 100% rename from flaskr/static/sample_model.js rename to slddb_server/static/sample_model.js diff --git a/flaskr/static/sldcalc_deuterated.js b/slddb_server/static/sldcalc_deuterated.js similarity index 100% rename from flaskr/static/sldcalc_deuterated.js rename to slddb_server/static/sldcalc_deuterated.js diff --git a/flaskr/static/sldcalc_exchanged.js b/slddb_server/static/sldcalc_exchanged.js similarity index 100% rename from flaskr/static/sldcalc_exchanged.js rename to slddb_server/static/sldcalc_exchanged.js diff --git a/flaskr/static/sldcalc_general.js b/slddb_server/static/sldcalc_general.js similarity index 100% rename from flaskr/static/sldcalc_general.js rename to slddb_server/static/sldcalc_general.js diff --git a/flaskr/static/sldcalc_material.js b/slddb_server/static/sldcalc_material.js similarity index 100% rename from flaskr/static/sldcalc_material.js rename to slddb_server/static/sldcalc_material.js diff --git a/flaskr/static/sldcalc_ndata.js b/slddb_server/static/sldcalc_ndata.js similarity index 100% rename from flaskr/static/sldcalc_ndata.js rename to slddb_server/static/sldcalc_ndata.js diff --git a/flaskr/static/theme-eclipse.js b/slddb_server/static/theme-eclipse.js similarity index 100% rename from flaskr/static/theme-eclipse.js rename to slddb_server/static/theme-eclipse.js diff --git a/flaskr/static/theme-github_light_default.js b/slddb_server/static/theme-github_light_default.js similarity index 100% rename from flaskr/static/theme-github_light_default.js rename to slddb_server/static/theme-github_light_default.js diff --git a/flaskr/static/worker-yaml.js b/slddb_server/static/worker-yaml.js similarity index 100% rename from flaskr/static/worker-yaml.js rename to slddb_server/static/worker-yaml.js diff --git a/flaskr/templates/about.html b/slddb_server/templates/about.html similarity index 99% rename from flaskr/templates/about.html rename to slddb_server/templates/about.html index 8703239..bb40167 100644 --- a/flaskr/templates/about.html +++ b/slddb_server/templates/about.html @@ -67,7 +67,7 @@

Application Programmers Interface (API) Usage:


orsopy (pip install orsopy).

Example query:

- 
from orsopy.slddb import api
+        
from slddb import api
 results = api.search(formula='H2O')
 m = api.material(227)
 m.rho_n
diff --git a/flaskr/templates/admin.html b/slddb_server/templates/admin.html
similarity index 100%
rename from flaskr/templates/admin.html
rename to slddb_server/templates/admin.html
diff --git a/flaskr/templates/admin_query.html b/slddb_server/templates/admin_query.html
similarity index 100%
rename from flaskr/templates/admin_query.html
rename to slddb_server/templates/admin_query.html
diff --git a/flaskr/templates/base.html b/slddb_server/templates/base.html
similarity index 100%
rename from flaskr/templates/base.html
rename to slddb_server/templates/base.html
diff --git a/flaskr/templates/bio_blender.html b/slddb_server/templates/bio_blender.html
similarity index 100%
rename from flaskr/templates/bio_blender.html
rename to slddb_server/templates/bio_blender.html
diff --git a/flaskr/templates/input.html b/slddb_server/templates/input.html
similarity index 100%
rename from flaskr/templates/input.html
rename to slddb_server/templates/input.html
diff --git a/flaskr/templates/login.html b/slddb_server/templates/login.html
similarity index 100%
rename from flaskr/templates/login.html
rename to slddb_server/templates/login.html
diff --git a/flaskr/templates/periodic_table.html b/slddb_server/templates/periodic_table.html
similarity index 100%
rename from flaskr/templates/periodic_table.html
rename to slddb_server/templates/periodic_table.html
diff --git a/flaskr/templates/sample.html b/slddb_server/templates/sample.html
similarity index 100%
rename from flaskr/templates/sample.html
rename to slddb_server/templates/sample.html
diff --git a/flaskr/templates/search.html b/slddb_server/templates/search.html
similarity index 100%
rename from flaskr/templates/search.html
rename to slddb_server/templates/search.html
diff --git a/flaskr/templates/set_password.html b/slddb_server/templates/set_password.html
similarity index 100%
rename from flaskr/templates/set_password.html
rename to slddb_server/templates/set_password.html
diff --git a/flaskr/templates/sldcalc.html b/slddb_server/templates/sldcalc.html
similarity index 100%
rename from flaskr/templates/sldcalc.html
rename to slddb_server/templates/sldcalc.html
diff --git a/flaskr/templates/theme.yaml b/slddb_server/templates/theme.yaml
similarity index 100%
rename from flaskr/templates/theme.yaml
rename to slddb_server/templates/theme.yaml
diff --git a/wsgi.py b/wsgi.py
index b5497b4..9a8ae22 100644
--- a/wsgi.py
+++ b/wsgi.py
@@ -1,4 +1,4 @@
-from flaskr import app
+from slddb_server import app
 
 def application(env, start_response):
     # if apache SetEnv is used to configure mail server options