diff --git a/doc/apidoc.json b/doc/apidoc.json index 36bbf9989..ba510973c 100644 --- a/doc/apidoc.json +++ b/doc/apidoc.json @@ -342,5 +342,43 @@ "dot_bracket_from_structure", "base_pairs_from_dot_bracket" ] + }, + + "biotite.structure.io.pdbx" : { + "High-level functionality": [ + "get_sequence", + "get_model_count", + "get_structure", + "set_structure", + "get_component", + "set_component", + "list_assemblies", + "get_assembly" + + ], + "CIF format" : [ + "CIFFile", + "CIFBlock", + "CIFCategory", + "CIFColumn", + "CIFData" + ], + "BinaryCIF format" : [ + "BinaryCIFFile", + "BinaryCIFBlock", + "BinaryCIFCategory", + "BinaryCIFColumn", + "BinaryCIFData" + ], + "BinaryCIF encodings" : [ + "ByteArrayEncoding", + "FixedPointEncoding", + "IntervalQuantizationEncoding", + "RunLengthEncoding", + "DeltaEncoding", + "IntegerPackingEncoding", + "StringArrayEncoding", + "TypeCode" + ] } } diff --git a/doc/examples/scripts/sequence/residue_coevolution.py b/doc/examples/scripts/sequence/residue_coevolution.py index 073f57457..a45e7bdb9 100644 --- a/doc/examples/scripts/sequence/residue_coevolution.py +++ b/doc/examples/scripts/sequence/residue_coevolution.py @@ -49,18 +49,15 @@ import biotite import biotite.structure as struc import biotite.structure.io.pdbx as pdbx -import biotite.sequence as seq -import biotite.sequence.io.fasta as fasta import biotite.sequence.align as align import biotite.sequence.graphics as graphics import biotite.application.blast as blast import biotite.application.clustalo as clustalo import biotite.database.rcsb as rcsb -import biotite.database.entrez as entrez # Get structure and sequence -pdbx_file = pdbx.PDBxFile.read(rcsb.fetch("1GUU", "mmcif")) +pdbx_file = pdbx.CIFFile.read(rcsb.fetch("1GUU", "mmcif")) sequence = pdbx.get_sequence(pdbx_file)[0] # 'use_author_fields' is set to false, # to ensure that values in the 'res_id' annotation point to the sequence @@ -117,7 +114,7 @@ def some_func(x, start=start): def mutual_information_zscore(alignment, n_shuffle=100): codes = align.get_codes(alignment).T alph = alignment.sequences[0].alphabet - + mi = _mutual_information(codes, alph) np.random.seed(0) random_mi = [None] * n_shuffle @@ -158,13 +155,13 @@ def _mutual_information(codes, alph): marginal_probs_i = marginal_counts_i / nrows marginal_probs_j = marginal_counts_j / nrows combined_probs = combined_counts / nrows - + with warnings.catch_warnings(): warnings.simplefilter("ignore") mi_before_sum = ( combined_probs * np.log2( combined_probs / ( - marginal_probs_i[:, np.newaxis] * + marginal_probs_i[:, np.newaxis] * marginal_probs_j[np.newaxis, :] ) ) diff --git a/doc/examples/scripts/structure/biological_assembly.py b/doc/examples/scripts/structure/biological_assembly.py index 8dbd0e2a2..ee9fe79ab 100644 --- a/doc/examples/scripts/structure/biological_assembly.py +++ b/doc/examples/scripts/structure/biological_assembly.py @@ -5,15 +5,16 @@ Often the biological assembly (or biological unit) reveals the complete picture of a protein function, may it be a viral capsid or a microfilament. -However, the usual records in an *PDB*/*mmCIF*/*MMTF* file usually +However, the usual atom records in an *PDB* or *PDBx* file usually describe only the asymmetric unit. For large complexes the asymmetric unit may only display one monomer or one small subcomplex. Multiple copies of the asymmetric unit must be geometrically arranged to build the assembly. -In order to get the entire assembly, the *mmCIF* files provided by the -*RCSB PDB* contain the following fields: +In order to get the entire assembly, the *PDBx* files provided by the +*RCSB PDB* (either in *CIF* or *BinaryCIF* format) contain the following +fields: - ``pdbx_struct_assembly`` - General information about the assemblies @@ -37,14 +38,13 @@ # License: BSD 3 clause from tempfile import NamedTemporaryFile -import numpy as np import biotite.structure as struc import biotite.structure.io.pdbx as pdbx import biotite.structure.io as strucio import biotite.database.rcsb as rcsb -pdbx_file = pdbx.PDBxFile.read(rcsb.fetch("3J31", "mmcif")) +pdbx_file = pdbx.BinaryCIFFile.read(rcsb.fetch("3J31", "bcif")) assemblies = pdbx.list_assemblies(pdbx_file) print("ID name") diff --git a/doc/examples/scripts/structure/ku_superimposition.py b/doc/examples/scripts/structure/ku_superimposition.py index 0913a206d..c2e60febd 100644 --- a/doc/examples/scripts/structure/ku_superimposition.py +++ b/doc/examples/scripts/structure/ku_superimposition.py @@ -30,8 +30,8 @@ ku_file_name = ku_file.name # Download and parse structure files -ku_dna = pdbx.get_structure(pdbx.PDBxFile.read(rcsb.fetch("1JEY", "cif")))[0] -ku = pdbx.get_structure(pdbx.PDBxFile.read(rcsb.fetch("1JEQ", "cif")))[0] +ku_dna = pdbx.get_structure(pdbx.CIFFile.read(rcsb.fetch("1JEY", "cif")))[0] +ku = pdbx.get_structure(pdbx.CIFFile.read(rcsb.fetch("1JEQ", "cif")))[0] # Remove DNA and water ku_dna = ku_dna[(ku_dna.chain_id == "A") | (ku_dna.chain_id == "B")] ku_dna = ku_dna[~struc.filter_solvent(ku_dna)] @@ -48,11 +48,11 @@ # We do not want the cropped structures # -> apply superimposition on original structures ku_superimposed = transformation.apply(ku) -# Write PDBx files as input for PyMOL -cif_file = pdbx.PDBxFile() +# Write mmCIF files as input for PyMOL +cif_file = pdbx.CIFFile() pdbx.set_structure(cif_file, ku_dna, data_block="ku_dna") cif_file.write(ku_dna_file_name) -cif_file = pdbx.PDBxFile() +cif_file = pdbx.CIFFile() pdbx.set_structure(cif_file, ku_superimposed, data_block="ku") cif_file.write(ku_file_name) # Visualization with PyMOL... diff --git a/doc/examples/scripts/structure/sheet_arrangement.py b/doc/examples/scripts/structure/sheet_arrangement.py index 9a7f19d08..aea9f4e60 100644 --- a/doc/examples/scripts/structure/sheet_arrangement.py +++ b/doc/examples/scripts/structure/sheet_arrangement.py @@ -5,7 +5,8 @@ This scripts plots the arrangements of strands in selected β-sheets of a protein structure. The information is entirely taken from the ``struct_sheet_order`` and -``struct_sheet_range`` categories of the structure's *PDBx/mmCIF* file. +``struct_sheet_range`` categories of the corresponding *PDBx* file +in *BinaryCIF* format. In this case the β-barrel of a split fluorescent protein is shown, but the script can be customized to show the β-sheets of any protein @@ -42,10 +43,10 @@ biotite.colors["lightgreen"], biotite.colors["brightorange"], ] -CONNECTION_COLOR = "black" # Color of the connection lines -CONNECTION_LINE_WIDTH = 1.5 # Width of the connection lines -CONNECTION_HEIGHT = 0.1 # Minimum height of the connection lines -CONNECTION_SEPARATION = 0.1 # Minimum vertical distance between the connection lines +CONNECTION_COLOR = "black" # Color of the connection lines +CONNECTION_LINE_WIDTH = 1.5 # Width of the connection lines +CONNECTION_HEIGHT = 0.1 # Minimum height of the connection lines +CONNECTION_SEPARATION = 0.1 # Minimum vertical distance between the connection lines RES_ID_HEIGHT = -0.2 # The vertical distance of the residue ID labels from the arrow ends RES_ID_FONT_SIZE = 8 # The font size of the residue ID labels RES_ID_FONT_WEIGHT = "bold" # The font weight of the residue ID labels @@ -55,8 +56,8 @@ ##### SNOITPO ##### ######################################################################## -# The ``struct_sheet_order`` category of the *mmCIF* file gives us the -# information about the existing sheets, the strands these sheets +# The ``struct_sheet_order`` category of the *BinaryCIF* file gives us +# the information about the existing sheets, the strands these sheets # contain and which of these strands are connected with one another # in either parallel or anti-parallel orientation. # @@ -64,25 +65,25 @@ # we are interested in. # The strand adjacency and relative orientation is also saved for later. -pdbx_file = pdbx.PDBxFile.read(rcsb.fetch(PDB_ID, "pdbx")) -sheet_order_dict = pdbx_file["struct_sheet_order"] +bcif_file = pdbx.BinaryCIFFile.read(rcsb.fetch(PDB_ID, "bcif")) +sheet_order = bcif_file.block["struct_sheet_order"] # Create a boolean mask that covers the selected sheets # or all sheets if none is given if SHEETS is None: - sele = np.full(len(sheet_order_dict["sheet_id"]), True) + sele = np.full(sheet_order.row_count, True) else: sele = np.array([ - sheet in SHEETS for sheet in sheet_order_dict["sheet_id"] + sheet in SHEETS for sheet in sheet_order["sheet_id"].as_array() ]) -sheet_ids = sheet_order_dict["sheet_id"][sele] +sheet_ids = sheet_order["sheet_id"].as_array()[sele] -is_parallel_list = sheet_order_dict["sense"][sele] == "parallel" +is_parallel_list = sheet_order["sense"].as_array()[sele] == "parallel" adjacent_strands = np.array([ (strand_i, strand_j) for strand_i, strand_j in zip( - sheet_order_dict["range_id_1"][sele], - sheet_order_dict["range_id_2"][sele] + sheet_order["range_id_1"].as_array()[sele], + sheet_order["range_id_2"].as_array()[sele] ) ]) @@ -94,30 +95,30 @@ # The ``struct_sheet_range`` category of the *mmCIF* file tells us # which residues compose each strand in terms of chain and # residue IDs. -# +# # Later the plot shall display connections between consecutive strands # in a protein chain. # Although, this category does not provide this connection information # directly, we can sort the strands by their beginning chain and residue # IDs and then simply connect successive entries. -sheet_range_dict = pdbx_file["struct_sheet_range"] +sheet_range = bcif_file.block["struct_sheet_range"] # Again, create a boolean mask that covers the selected sheets sele = np.array([ - sheet in sheet_ids for sheet in sheet_range_dict["sheet_id"] + sheet in sheet_ids for sheet in sheet_range["sheet_id"].as_array() ]) -strand_chain_ids = sheet_range_dict["beg_auth_asym_id"][sele] -strand_res_id_begs = sheet_range_dict["beg_auth_seq_id"].astype(int)[sele] -strand_res_id_ends = sheet_range_dict["end_auth_seq_id"].astype(int)[sele] +strand_chain_ids = sheet_range["beg_auth_asym_id"].as_array()[sele] +strand_res_id_begs = sheet_range["beg_auth_seq_id"].as_array(int)[sele] +strand_res_id_ends = sheet_range["end_auth_seq_id"].as_array(int)[sele] # Secondarily sort by residue ID order = np.argsort(strand_res_id_begs, kind="stable") # Primarily sort by chain ID order = order[np.argsort(strand_chain_ids[order], kind="stable")] -sorted_strand_ids = sheet_range_dict["id"][sele][order] -sorted_sheet_ids = sheet_range_dict["sheet_id"][sele][order] +sorted_strand_ids = sheet_range["id"].as_array()[sele][order] +sorted_sheet_ids = sheet_range["sheet_id"].as_array()[sele][order] sorted_chain_ids = strand_chain_ids[order] sorted_res_id_begs = strand_res_id_begs[order] sorted_res_id_ends = strand_res_id_ends[order] @@ -297,7 +298,7 @@ # separable # Plot the short connections at low height # to decrease line intersections -# -> sort connections by length of connection +# -> sort connections by length of connection order = np.argsort([ np.abs(coord_dict[strand_i][0][0] - coord_dict[strand_j][0][0]) for strand_i, strand_j in connections @@ -307,7 +308,7 @@ horizontal_line_height = 1 + CONNECTION_HEIGHT + i * CONNECTION_SEPARATION coord_i_beg, coord_i_end = coord_dict[strand_i] coord_j_beg, coord_j_end = coord_dict[strand_j] - + if np.sign(coord_i_end[1]) == np.sign(coord_j_beg[1]): # Start and end are on the same side of the arrows x = ( diff --git a/doc/tutorial/src/application.py b/doc/tutorial/src/application.py index d0a93cba7..c20127489 100644 --- a/doc/tutorial/src/application.py +++ b/doc/tutorial/src/application.py @@ -24,7 +24,7 @@ The base class for all interfaces is the :class:`Application` class. Each :class:`Application` instance has a life cycle, starting with its creation and ending with the result extraction. -Each state in this life cycle is described by the value of the +Each state in this life cycle is described by the value of the *enum* :class:`AppState`, that each :class:`Application` contains: Directly after its instantiation the app is in the ``CREATED`` state. In this state further parameters can be set for the application run. @@ -66,7 +66,7 @@ class MyApplication(Application): def __init__(self, param): super().__init__() def run(self): pass - def is_finished(self): return True + def is_finished(self): return True def wait_interval(self): return 0.1 def evaluate(self): pass def clean_up(self): pass @@ -85,7 +85,7 @@ def get_some_data(self): return "some data" ######################################################################## # The following subsections will dive into the available # :class:`Application` classes in depth. -# +# # Finding homologous sequences with BLAST # --------------------------------------- # @@ -126,8 +126,8 @@ def get_some_data(self): return "some data" # :class:`biotite.sequence.align.Alignment`. # It contains some additional information as shown above. # The hit UID can be used to obtain the complete hit sequence via -# :mod:`biotite.database.entrez`. -# +# :mod:`biotite.database.entrez`. +# # The next alignment should be a bit more challenging. # We take a random part of the *E. coli* BL21 genome and distort it a # little bit. @@ -164,7 +164,7 @@ def get_some_data(self): return "some data" # of conduct and prevents you from submitting two queries within one # minute. If you want to be rude to the NCBI server, create the # instance with :obj:`obey_rules` set to false. -# +# # Multiple sequence alignments # ---------------------------- # @@ -263,7 +263,7 @@ def get_some_data(self): return "some data" ######################################################################## # Secondary structure annotation # ------------------------------ -# +# # .. currentmodule:: biotite.application.dssp # # Althogh :mod:`biotite.structure` offers the function @@ -279,7 +279,7 @@ def get_some_data(self): return "some data" import biotite.application.dssp as dssp import biotite.structure.io as strucio -file_path = rcsb.fetch("1l2y", "mmtf", gettempdir()) +file_path = rcsb.fetch("1l2y", "bcif", gettempdir()) stack = strucio.load_structure(file_path) array = stack[0] app = dssp.DsspApp(array) diff --git a/doc/tutorial/src/database.py b/doc/tutorial/src/database.py index 59d6aecc0..9734a38fd 100644 --- a/doc/tutorial/src/database.py +++ b/doc/tutorial/src/database.py @@ -44,8 +44,8 @@ # If you want to download files irrespectively, set :obj:`overwrite` to # true. -# Download file in the fast and small binary MMTF format -file_path = rcsb.fetch("1l2y", "mmtf", gettempdir(), overwrite=True) +# Download file in the fast and small BinaryCIF format +file_path = rcsb.fetch("1l2y", "bcif", gettempdir(), overwrite=True) ######################################################################## # If you omit the file path or set it to ``None``, the downloaded data @@ -72,11 +72,11 @@ pdb_ids = rcsb.search(query) print(pdb_ids) print(rcsb.count(query)) -files = rcsb.fetch(pdb_ids, "mmtf", gettempdir()) +files = rcsb.fetch(pdb_ids, "cif", gettempdir()) ######################################################################## # This was a simple search for the occurrence of the search term in any -# field. +# field. # You can also search for a value in a specific field with a # :class:`FieldQuery`. # A complete list of the available fields and its supported operators @@ -125,15 +125,15 @@ ######################################################################## # Note that grouping may omit PDB IDs in search results, if such PDB IDs # cannot be grouped. -# In the example shown above, not all structures +# In the example shown above, not all structures # For example in the case shown above only a few PDB entries were # uploaded as collection and hence are part of the search results. # # Fetching files from the NCBI Entrez database # -------------------------------------------- -# +# # .. currentmodule:: biotite.database.entrez -# +# # Another important source of biological information is the # *NCBI Entrez* database, which is commonly known as *the NCBI*. # It provides a myriad of information, ranging from sequences and @@ -153,7 +153,7 @@ db_name="nuccore", ret_type="fasta" ) print(file_path) -# ... or multiple UIDs +# ... or multiple UIDs file_paths = entrez.fetch( ["1L2Y_A","1AKI_A"], gettempdir(), suffix="fa", db_name="protein", ret_type="fasta" diff --git a/doc/tutorial/src/structure.py b/doc/tutorial/src/structure.py index 39cef7472..161f22465 100644 --- a/doc/tutorial/src/structure.py +++ b/doc/tutorial/src/structure.py @@ -160,9 +160,13 @@ # Loading structures from file # ---------------------------- # +# Reading PDB files +# ^^^^^^^^^^^^^^^^^ +# # Usually structures are not built from scratch, but they are read from # a file. -# Probably the most popular structure file format is the *PDB* format. +# Probably one of the most popular structure file formats to date is the +# *Protein Data Bank Exchange* (PDB) format. # For our purpose, we will work on a protein structure as small as # possible, namely the miniprotein *TC5b* (PDB: ``1L2Y``). # The structure of this 20-residue protein (304 atoms) has been @@ -204,183 +208,169 @@ ######################################################################## # Other information (authors, secondary structure, etc.) cannot be -# extracted from PDB files, yet. -# This is a good place to mention, that it is recommended to use the -# modern PDBx/mmCIF format in favor of the PDB format. -# It solves limitations of the PDB format, that arise from the column -# restrictions. -# Furthermore, much more additional information is stored in these -# files. +# easily from PDB files using :class:`PDBFile`. +# +# Working with the PDBx format +# ^^^^^^^^^^^^^^^^^^^^^^^^^^^^ # # .. currentmodule:: biotite.structure.io.pdbx # -# In contrast to PDB files, *Biotite* can read the entire content of -# PDBx/mmCIF files, which can be accessed in a dictionary like manner. -# At first, we read the file similarily to before, but this time we -# use the :class:`PDBxFile` class. +# After all, the *PDB* format itself is deprecated now due to several +# shortcomings and was replaced by the *Protein Data Bank Exchange* +# (PDBx) format. +# As PDBx has become the standard structure format, it is also the +# format with the most comprehensive interface in *Biotite.* +# Today, this format has two common encodings: +# The original text-based *Crystallographic Information Framework* (CIF) +# and the *BinaryCIF* format. +# While the former is human-readable, the latter is more efficient in +# terms of file size and parsing speed. +# The :mod:`biotite.structure.io.pdbx` subpackage provides classes for +# interacting with both formats, :class:`CIFFile` and +# :class:`BinaryCIFFile`, respectively. +# In the following section we will focus on :class:`CIFFile`, +# but :class:`BinaryCIFFile` works analogous. import biotite.structure.io.pdbx as pdbx cif_file_path = rcsb.fetch("1l2y", "cif", gettempdir()) -cif_file = pdbx.PDBxFile.read(cif_file_path) +cif_file = pdbx.CIFFile.read(cif_file_path) + +######################################################################## +# *PDBx* can be imagined as hierarchical dictionary, with several +# levels: +# +# #. **File**: The entirety of the *PDBx* file. +# #. **Block**: The data for a single structure (e.g. `1L2Y`). +# #. **Category**: A coherent group of data +# (e.g. `atom_site` describes the atoms). +# Each column in the category must have the same length +# #. **Column**: Contains values of a specific type +# (e.g `atom_site.Cartn_x` contains the *x* coordinates for each atom). +# Contains two *Data* instances, one for the actual data and one +# for a mask. +# In a lot of categories a column contains only a single value. +# #. **Data**: The actual data in form of a :class:`ndarray`. +# +# Each level may contain multiple instances of the next lower level, +# e.g. a category may contain multiple columns. +# Each level is represented by a separate class, that ban be used like a +# dictionary. +# For CIF files these are :class:`CIFFile`, :class:`CIFBlock`, +# :class:`CIFCategory`, :class:`CIFColumn` and :class:`CIFData`. +# Note that :class:`CIFColumn` is not treated like a dictionary, but +# instead has a ``data`` and ``mask`` attribute. +# Now we can access the data like a dictionary of dictionaries. + +block = cif_file["1L2Y"] +# If there is as single block, you can alternatively use `cif_file.block` +category = block["audit_author"] +column = category["name"] +data = column.data +print(data.array) ######################################################################## -# Now we can access the data like a dictionary of dictionaries. +# The data access can be cut short, especially if a certain data type is +# expected instead of strings. -print(cif_file["1L2Y", "audit_author"]["name"]) +column = category["pdbx_ordinal"] +print(column.as_array(int)) ######################################################################## -# The first index contains the data block and the category name. -# The data block could be omitted, since there is only one block in the -# file. -# This returns a dictionary. -# If the category is in a ``loop_`` category, i.e. the category's fields -# have a list of values, like in this case, the dictionary contains -# :class:`ndarray` objects of type string as values, otherwise the -# dictionary contains strings directly. -# The second index specifies the name of the subcategory, which is used -# as key in this dictionary and returns the corresponding -# :class:`ndarray`. -# Setting/adding a category in the file is done in a similar way: +# As already mentioned, many categories contain only a single value per +# column. +# In this case it may be convenient to get only a single item instead of +# an array. -cif_file["audit_author"] = { - "name" : ["Doe, Jane", "Doe, John"], - "pdbx_ordinal" : ["1","2"] -} +for key, column in block["citation"].items(): + print(f"{key:25}{column.as_item()}") ######################################################################## -# In most applications only the structure itself -# (stored in the *atom_site* category) is relevant. -# :func:`get_structure()` and :func:`set_structure()` are convenience -# functions that are used to convert the -# ``atom_site`` category into an atom array (stack) and vice versa. +# Note the ``?`` in the output. +# It indicates that the value is masked as '*unknown*'. +# That becomes clear when we look at the mask of that column. -tc5b = pdbx.get_structure(cif_file) -# Do some fancy stuff -pdbx.set_structure(cif_file, tc5b) +mask = block["citation"]["book_publisher"].mask.array +print(mask) +print(pdbx.MaskValue(mask[0])) ######################################################################## -# :func:`get_structure()` creates automatically an -# :class:`AtomArrayStack`, even if the file actually contains only a -# single model. -# If you would like to have an :class:`AtomArray` instead, you have to -# specifiy the :obj:`model` parameter. -# -# .. currentmodule:: biotite.structure.io.mmtf -# -# If you want to parse a large batch of structure files or you have to -# load very large structure files, the usage of PDB or mmCIF files might -# be too slow for your requirements. -# In this case you probably might want to use MMTF files. -# MMTF files describe structures just like PDB and mmCIF files, -# but they are binary! -# This circumstance increases the downloading and parsing speed by -# several multiples. -# The usage is similar to :class:`PDBxFile`: The :class:`MMTFFile` class -# decodes the file and makes it raw information accessible. -# Via :func:`get_structure()` the data can be loaded into an atom array -# (stack) and :func:`set_structure()` is used to save it back into a -# MMTF file. +# For setting/adding blocks, categories etc. we simply assign values as +# we would do with dictionaries. -import numpy as np -import biotite.structure.io.mmtf as mmtf +category = pdbx.CIFCategory() +category["number"] = pdbx.CIFColumn(pdbx.CIFData([1, 2])) +category["person"] = pdbx.CIFColumn(pdbx.CIFData(["me", "you"])) +category["greeting"] = pdbx.CIFColumn(pdbx.CIFData(["Hi!", "Hello!"])) +block["greetings"] = category +print(category.serialize()) -mmtf_file_path = rcsb.fetch("1l2y", "mmtf", gettempdir()) -mmtf_file = mmtf.MMTFFile.read(mmtf_file_path) -stack = mmtf.get_structure(mmtf_file) -array = mmtf.get_structure(mmtf_file, model=1) -# Do some fancy stuff -mmtf.set_structure(mmtf_file, array) +######################################################################## +# For the sake of brevity it is also possible to omit :class:`CIFColumn` +# and :class:`CIFData` and even pass columns directly at category +# creation. + +category = pdbx.CIFCategory({ + # If the columns contain only a single value, no list is required + "fruit": "apple", + "color": "red", + "taste": "delicious", +}) +block["fruits"] = category +print(category.serialize()) ######################################################################## -# A more low level access to MMTF files is also possible: -# An MMTF file is structured as dictionary, with each key being a -# structural feature like the coordinates, the residue ID or the -# secondary structure. -# Most of the fields are encoded to reduce to size of the file, -# but the whole decoding process is handled automatically by -# the :class:`MMTFFile` class: -# If a field is encoded the decoded -# :class:`ndarray` is returned, otherwise the value is directly -# returned. -# A list of all MMTF fields (keys) can be found in the -# `specification `_. -# The implementation of :class:`MMTFFile` decodes the encoded fields -# only when you need them, so no computation time is wasted on fields -# you are not interested in. - -# Field is not encoded -print(mmtf_file["title"]) -# Field is encoded and is automatically decoded -print(mmtf_file["groupIdList"]) - -######################################################################## -# Setting fields of an MMTF file works in an analogous way for values, -# that should not be encoded. -# The situation is a little more complex for arrays, that should be -# encoded: -# Since arbitrarily named fields can be set in the file, -# :class:`MMTFFile` does not know which codec to use for encoding -# your array. -# Hence, you need to use the :func:`MMTFFile.set_array()` function. - -mmtf_file["title"] = "Some other title" -print(mmtf_file["title"]) -# Determine appropriate codec from the codec used originally -mmtf_file.set_array( - "groupIdList", - np.arange(20,40), - codec=mmtf_file.get_codec("groupIdList")) -print(mmtf_file["groupIdList"]) - -######################################################################## -# .. currentmodule:: biotite.structure.io.npz -# -# An alternative file format for storing and loading atom arrays and -# stacks even faster, is the *NPZ* format. -# The big disadvantage is that the format is *Biotite*-exclusive: -# No other software will be able to read these files. -# These are simple binary files, that are used to store *NumPy* arrays. -# In case of atom arrays and stacks, the annotation arrays and -# coordinates are written/read to/from *npz* files via the -# :class:`NpzFile` class. -# Since no expensive data conversion has to be performed, -# this format is the fastest way to save and load atom arrays and -# stacks. - -import biotite.structure.io.npz as npz - -file = npz.NpzFile() -file.set_structure(array) -reloaded_array = file.get_structure() - -######################################################################## -# There are also some other supported file formats. -# For a full list, have a look at :mod:`biotite.structure.io`. -# -# .. currentmodule:: biotite.structure.io -# -# Since programmers are usually lazy and do not want to write more code -# than necessary, there are two convenient function for loading and -# saving atom arrays or stacks, unifying the forementioned file formats: -# :func:`load_structure()` takes a file path and outputs an array -# (or stack, if the file contains multiple models). -# Internally, this function uses the appropriate :class:`File` class, -# depending on the file format. -# The analogous :func:`save_structure()` function provides a shortcut -# for writing to structure files. -# The desired file format is inferred from the the extension of the -# provided file name. +# For :class:`BinaryCIFFile` the usage is analogous. -import biotite.structure.io as strucio +bcif_file_path = rcsb.fetch("1l2y", "bcif", gettempdir()) +bcif_file = pdbx.BinaryCIFFile.read(bcif_file_path) +for key, column in bcif_file["1L2Y"]["audit_author"].items(): + print(f"{key:25}{column.as_array()}") -stack_from_pdb = strucio.load_structure(pdb_file_path) -stack_from_cif = strucio.load_structure(cif_file_path) -temp_file = NamedTemporaryFile(suffix=".cif", delete=False) -strucio.save_structure(temp_file.name, stack_from_pdb) -temp_file.close() +######################################################################## +# The main difference is that :class:`BinaryCIFData` has an additional +# ``encoding`` attribute that specifies how the data is encoded +# in the binary representation. +# A well chosen encoding can reduce the file size significantly. + +# Default uncompressed encoding +array = np.arange(100) +print(pdbx.BinaryCIFData(array).serialize()) +print("\nvs.\n") +# Delta encoding followed by run-length encoding +# [0, 1, 2, ...] -> [0, 1, 1, ...] -> [0, 1, 1, 99] +print( + pdbx.BinaryCIFData( + array, + encoding = [ + # [0, 1, 2, ...] -> [0, 1, 1, ...] + pdbx.DeltaEncoding(), + # [0, 1, 1, ...] -> [0, 1, 1, 99] + pdbx.RunLengthEncoding(), + # [0, 1, 1, 99] -> b"\x00\x00..." + pdbx.ByteArrayEncoding() + ] + ).serialize() +) + +######################################################################## +# While this low-level API is useful for using the entire potential of +# the PDBx format, most applications require only reading/writing a +# structure. +# As the *BinaryCIF* format is both, smaller and faster to parse, it is +# recommended to use it instead of the *CIF* format in *Biotite*. + +tc5b = pdbx.get_structure(bcif_file) +# Do some fancy stuff +pdbx.set_structure(bcif_file, tc5b) ######################################################################## +# :func:`get_structure()` creates automatically an +# :class:`AtomArrayStack`, even if the file actually contains only a +# single model. +# If you would like to have an :class:`AtomArray` instead, you have to +# specify the :obj:`model` parameter. +# # Reading trajectory files # ^^^^^^^^^^^^^^^^^^^^^^^^ # @@ -424,11 +414,10 @@ # coordinate information. import biotite.database.rcsb as rcsb -import biotite.structure.io.mmtf as mmtf +import biotite.structure.io.pdbx as pdbx -mmtf_file_path = rcsb.fetch("1l2y", "mmtf", gettempdir()) -mmtf_file = mmtf.MMTFFile.read(mmtf_file_path) -template = mmtf.get_structure(mmtf_file, model=1) +pdbx_file = pdbx.BinaryCIFFile.read(rcsb.fetch("1l2y", "bcif", gettempdir())) +template = pdbx.get_structure(pdbx_file, model=1) traj_file = xtc.XTCFile.read(temp_xtc_file.name) trajectory = traj_file.get_structure(template) @@ -462,7 +451,7 @@ import biotite.database.rcsb as rcsb import biotite.structure.io as strucio -file_path = rcsb.fetch("1l2y", "mmtf", gettempdir()) +file_path = rcsb.fetch("1l2y", "bcif", gettempdir()) stack = strucio.load_structure(file_path) print(type(stack).__name__) print(stack.shape) @@ -734,7 +723,7 @@ print(array.box) array.box = struc.vectors_from_unitcell(10, 20, 30, np.pi/2, np.pi/2, np.pi/2) print(array.box) -file_path = rcsb.fetch("3o5r", "mmtf", gettempdir()) +file_path = rcsb.fetch("3o5r", "bcif", gettempdir()) array = strucio.load_structure(file_path) print(array.box) @@ -757,11 +746,10 @@ from tempfile import gettempdir import biotite.database.rcsb as rcsb import biotite.structure as struc -import biotite.structure.io.mmtf as mmtf +import biotite.structure.io.pdbx as pdbx -file_path = rcsb.fetch("1l2y", "mmtf", gettempdir()) -mmtf_file = mmtf.MMTFFile.read(file_path) -structure = mmtf.get_structure(mmtf_file, model=1) +pdbx_file = pdbx.BinaryCIFFile.read(rcsb.fetch("1l2y", "bcif", gettempdir())) +structure = pdbx.get_structure(pdbx_file, model=1) print("Before:") print(structure[structure.res_id == 1]) print() @@ -773,7 +761,7 @@ # *Biotite* provides also some transformation functions, for example # :func:`rotate()` for rotations about the *x*-, *y*- or *z*-axis. -structure = mmtf.get_structure(mmtf_file, model=1) +structure = pdbx.get_structure(pdbx_file, model=1) print("Before:") print(structure[structure.res_id == 1]) print() @@ -814,7 +802,7 @@ import biotite.structure.io as strucio import biotite.database.rcsb as rcsb -file_path = rcsb.fetch("1l2y", "mmtf", gettempdir()) +file_path = rcsb.fetch("1l2y", "bcif", gettempdir()) stack = strucio.load_structure(file_path) # Filter only CA atoms stack = stack[:, stack.atom_name == "CA"] diff --git a/src/biotite/application/dssp/app.py b/src/biotite/application/dssp/app.py index 649a75669..eb0974460 100644 --- a/src/biotite/application/dssp/app.py +++ b/src/biotite/application/dssp/app.py @@ -9,7 +9,7 @@ from tempfile import NamedTemporaryFile from ..localapp import LocalApp, cleanup_tempfile from ..application import AppState, requires_state -from ...structure.io.pdbx.file import PDBxFile +from ...structure.io.pdbx.cif import CIFFile from ...structure.io.pdbx.convert import set_structure import numpy as np @@ -18,13 +18,13 @@ class DsspApp(LocalApp): r""" Annotate the secondary structure of a protein structure using the *DSSP* software. - + Internally this creates a :class:`Popen` instance, which handles the execution. - + DSSP differentiates between 8 different types of secondary structure elements: - + - C: loop, coil or irregular - H: :math:`{\alpha}`-helix - B: :math:`{\beta}`-bridge @@ -32,15 +32,15 @@ class DsspApp(LocalApp): - G: 3 :sub:`10`-helix - I: :math:`{\pi}`-helix - T: hydrogen bonded turn - - S: bend - + - S: bend + Parameters ---------- atom_array : AtomArray The atom array to be annotated. bin_path : str, optional Path of the *DDSP* binary. - + Examples -------- @@ -51,7 +51,7 @@ class DsspApp(LocalApp): ['C' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'T' 'T' 'G' 'G' 'G' 'G' 'T' 'C' 'C' 'C' 'C' 'C'] """ - + def __init__(self, atom_array, bin_path="mkdssp"): super().__init__(bin_path) @@ -77,15 +77,15 @@ def __init__(self, atom_array, bin_path="mkdssp"): self._out_file = NamedTemporaryFile("r", suffix=".dssp", delete=False) def run(self): - in_file = PDBxFile() - set_structure(in_file, self._array, data_block="DSSP_INPUT") + in_file = CIFFile() + set_structure(in_file, self._array) in_file.write(self._in_file) self._in_file.flush() self.set_arguments( ["-i", self._in_file.name, "-o", self._out_file.name] ) super().run() - + def evaluate(self): super().evaluate() lines = self._out_file.read().split("\n") @@ -106,17 +106,17 @@ def evaluate(self): for i, line in enumerate(lines): self._sse[i] = line[16] self._sse[self._sse == " "] = "C" - + def clean_up(self): super().clean_up() cleanup_tempfile(self._in_file) cleanup_tempfile(self._out_file) - + @requires_state(AppState.JOINED) def get_sse(self): """ Get the resulting secondary structure assignment. - + Returns ------- sse : ndarray, dtype="U1" @@ -124,22 +124,22 @@ def get_sse(self): corresponding to the residues in the input atom array. """ return self._sse - + @staticmethod def annotate_sse(atom_array, bin_path="mkdssp"): """ Perform a secondary structure assignment to an atom array. - + This is a convenience function, that wraps the :class:`DsspApp` execution. - + Parameters ---------- atom_array : AtomArray The atom array to be annotated. bin_path : str, optional Path of the DDSP binary. - + Returns ------- sse : ndarray, dtype="U1" diff --git a/src/biotite/database/rcsb/download.py b/src/biotite/database/rcsb/download.py index bdb72fa9d..4f9a9f5fe 100644 --- a/src/biotite/database/rcsb/download.py +++ b/src/biotite/database/rcsb/download.py @@ -16,24 +16,25 @@ _standard_url = "https://files.rcsb.org/download/" _mmtf_url = "https://mmtf.rcsb.org/v1.0/full/" +_bcif_url = "https://models.rcsb.org/" _fasta_url = "https://www.rcsb.org/fasta/entry/" -_binary_formats = ["mmtf"] +_binary_formats = ["mmtf", "bcif"] def fetch(pdb_ids, format, target_path=None, overwrite=False, verbose=False): """ Download structure files (or sequence files) from the RCSB PDB in various formats. - + This function requires an internet connection. - + Parameters ---------- pdb_ids : str or iterable object of str A single PDB ID or a list of PDB IDs of the structure(s) to be downloaded. - format : {'pdb', 'pdbx', 'cif', 'mmcif', 'mmtf', 'fasta'} + format : {'pdb', 'pdbx', 'cif', 'mmcif', 'bcif', 'mmtf', 'fasta'} The format of the files to be downloaded. ``'pdbx'``, ``'cif'`` and ``'mmcif'`` are synonyms for the same format. @@ -48,7 +49,7 @@ def fetch(pdb_ids, format, target_path=None, overwrite=False, verbose=False): the file is empty. verbose: bool, optional If set to true, the function will output the download progress. - + Returns ------- files : str or StringIO or BytesIO or list of (str or StringIO or BytesIO) @@ -58,7 +59,7 @@ def fetch(pdb_ids, format, target_path=None, overwrite=False, verbose=False): object) was given, a list of strings is returned. If no `target_path` was given, the file contents are stored in either :class:`StringIO` or :class:`BytesIO` objects. - + Warnings -------- Even if you give valid input to this function, in rare cases the @@ -66,10 +67,10 @@ def fetch(pdb_ids, format, target_path=None, overwrite=False, verbose=False): In these cases the request should be retried. When the issue occurs repeatedly, the error is probably in your input. - + Examples -------- - + >>> import os.path >>> file = fetch("1l2y", "cif", path_to_directory) >>> print(os.path.basename(file)) @@ -88,21 +89,21 @@ def fetch(pdb_ids, format, target_path=None, overwrite=False, verbose=False): # Create the target folder, if not existing if target_path is not None and not os.path.isdir(target_path): os.makedirs(target_path) - + files = [] for i, id in enumerate(pdb_ids): # Verbose output if verbose: print(f"Fetching file {i+1:d} / {len(pdb_ids):d} ({id})...", end="\r") - + # Fetch file from database if target_path is not None: file = join(target_path, id + "." + format) else: # 'file = None' -> store content in a file-like object file = None - + if file is None \ or not isfile(file) \ or getsize(file) == 0 \ @@ -115,6 +116,10 @@ def fetch(pdb_ids, format, target_path=None, overwrite=False, verbose=False): r = requests.get(_standard_url + id + ".cif") content = r.text _assert_valid_file(content, id) + elif format in ["bcif"]: + r = requests.get(_bcif_url + id + ".bcif") + content = r.content + _assert_valid_file(r.text, id) elif format == "mmtf": r = requests.get(_mmtf_url + id) content = r.content @@ -125,7 +130,7 @@ def fetch(pdb_ids, format, target_path=None, overwrite=False, verbose=False): _assert_valid_file(content, id) else: raise ValueError(f"Format '{format}' is not supported") - + if file is None: if format in _binary_formats: file = io.BytesIO(content) @@ -135,7 +140,7 @@ def fetch(pdb_ids, format, target_path=None, overwrite=False, verbose=False): mode = "wb+" if format in _binary_formats else "w+" with open(file, mode) as f: f.write(content) - + files.append(file) if verbose: print("\nDone") @@ -153,7 +158,7 @@ def _assert_valid_file(response_text, pdb_id): """ # Structure file and FASTA file retrieval # have different error messages - if any(err_msg in response_text for err_msg in [ + if len(response_text) == 0 or any(err_msg in response_text for err_msg in [ "404 Not Found", "RCSB Protein Data Bank Error Page", "No fasta files were found.", diff --git a/src/biotite/structure/bonds.pyx b/src/biotite/structure/bonds.pyx index 65cc3c89b..8139acf2b 100644 --- a/src/biotite/structure/bonds.pyx +++ b/src/biotite/structure/bonds.pyx @@ -1578,10 +1578,8 @@ def connect_via_residue_names(atoms, atom_mask=None, bint inter_residue=True): Notes ----- - If obtaining the bonds from an *MMTF* file is not possible, this is - the recommended way to obtain :class:`BondList` for a structure. - However, this method can only find bonds for residues in the RCSB - ``components.cif`` dataset. + This method can only find bonds for residues in the RCSB + *Chemical Component Dictionary*. Although this includes most molecules one encounters, this will fail for exotic molecules, e.g. specialized inhibitors. """ diff --git a/src/biotite/structure/filter.py b/src/biotite/structure/filter.py index b9b5eae7a..68153c15b 100644 --- a/src/biotite/structure/filter.py +++ b/src/biotite/structure/filter.py @@ -10,9 +10,9 @@ __name__ = "biotite.structure" __author__ = "Patrick Kunzmann, Tom David Müller" __all__ = ["filter_solvent", "filter_monoatomic_ions", "filter_nucleotides", - "filter_canonical_nucleotides", "filter_amino_acids", - "filter_canonical_amino_acids", "filter_carbohydrates", - "filter_backbone", "filter_intersection", "filter_first_altloc", + "filter_canonical_nucleotides", "filter_amino_acids", + "filter_canonical_amino_acids", "filter_carbohydrates", + "filter_backbone", "filter_intersection", "filter_first_altloc", "filter_highest_occupancy_altloc", "filter_peptide_backbone", "filter_phosphate_backbone", "filter_linear_bond_continuity", "filter_polymer"] @@ -118,13 +118,13 @@ def filter_nucleotides(array): Notes ----- - Nucleotides are identified according to the PDB chemical component + Nucleotides are identified according to the PDB chemical component dictionary. A residue is considered a nucleotide if it its ``_chem_comp.type`` property has one of the following values (case insensitive): - ``DNA LINKING``, ``DNA OH 3 PRIME TERMINUS``, - ``DNA OH 5 PRIME TERMINUS``, ``L-DNA LINKING``, ``L-RNA LINKING``, + ``DNA LINKING``, ``DNA OH 3 PRIME TERMINUS``, + ``DNA OH 5 PRIME TERMINUS``, ``L-DNA LINKING``, ``L-RNA LINKING``, ``RNA LINKING``, ``RNA OH 3 PRIME TERMINUS``, ``RNA OH 5 PRIME TERMINUS`` """ @@ -133,7 +133,7 @@ def filter_nucleotides(array): def filter_canonical_amino_acids(array): """ - Filter all atoms of one array that belong to canonical amino acid + Filter all atoms of one array that belong to canonical amino acid residues. Parameters @@ -164,20 +164,20 @@ def filter_amino_acids(array): filter : ndarray, dtype=bool This array is `True` for all indices in `array`, where the atom belongs to an amino acid residue. - + Notes ----- - Amino acids are identified according to the PDB chemical component + Amino acids are identified according to the PDB chemical component dictionary. A residue is considered an amino acid if it its ``_chem_comp.type`` property has one of the following values (case insensitive): - ``D-BETA-PEPTIDE``, ``C-GAMMA LINKING``, ``D-GAMMA-PEPTIDE``, - ``C-DELTA LINKING``, ``D-PEPTIDE LINKING``, - ``D-PEPTIDE NH3 AMINO TERMINUS``, - ``L-BETA-PEPTIDE, C-GAMMA LINKING``, - ``L-GAMMA-PEPTIDE, C-DELTA LINKING``, - ``L-PEPTIDE COOH CARBOXY TERMINUS``, ``L-PEPTIDE LINKING``, + ``D-BETA-PEPTIDE``, ``C-GAMMA LINKING``, ``D-GAMMA-PEPTIDE``, + ``C-DELTA LINKING``, ``D-PEPTIDE LINKING``, + ``D-PEPTIDE NH3 AMINO TERMINUS``, + ``L-BETA-PEPTIDE, C-GAMMA LINKING``, + ``L-GAMMA-PEPTIDE, C-DELTA LINKING``, + ``L-PEPTIDE COOH CARBOXY TERMINUS``, ``L-PEPTIDE LINKING``, ``L-PEPTIDE NH3 AMINO TERMINUS``, ``PEPTIDE LINKING`` """ return np.isin(array.res_name, _amino_acid_list) @@ -197,17 +197,17 @@ def filter_carbohydrates(array): filter : ndarray, dtype=bool This array is `True` for all indices in `array`, where the atom belongs to a carbohydrate. - + Notes ----- - Carbohydrates are identified according to the PDB chemical component + Carbohydrates are identified according to the PDB chemical component dictionary. A residue is considered a carbohydrate if it its ``_chem_comp.type`` property has one of the following values (case insensitive): - ``D-SACCHARIDE``, ``D-SACCHARIDE,ALPHA LINKING``, - ``D-SACCHARIDE, BETA LINKING``, ``L-SACCHARIDE``, - ``L-SACCHARIDE, ALPHA LINKING``, ``L-SACCHARIDE, BETA LINKING``, + ``D-SACCHARIDE``, ``D-SACCHARIDE,ALPHA LINKING``, + ``D-SACCHARIDE, BETA LINKING``, ``L-SACCHARIDE``, + ``L-SACCHARIDE, ALPHA LINKING``, ``L-SACCHARIDE, BETA LINKING``, ``SACCHARIDE`` """ return np.isin(array.res_name, _carbohydrate_list) @@ -299,7 +299,7 @@ def filter_linear_bond_continuity(array, min_len=1.2, max_len=1.8): The result will depend on the atoms' order. For instance, consider a molecule:: - + C3 | C1-C2-C4 @@ -323,7 +323,7 @@ def filter_linear_bond_continuity(array, min_len=1.2, max_len=1.8): This array is `True` for all indices in `array`, where an atom has a bond length with the next atom within [`min_len`, `max_len`] boundaries. - + Notes ----- Note that this function purely uses distances between consecutive atoms. @@ -438,7 +438,7 @@ def filter_first_altloc(atoms, altloc_ids): Filter all atoms, that have the first *altloc* ID appearing in a residue. - Structure files (PDB, PDBx, MMTF) allow for duplicate atom records, + Structure files (PDB, PDBx) allow for duplicate atom records, in case a residue is found in multiple alternate locations (*altloc*). This function is used to remove such duplicate atoms by choosing a @@ -507,7 +507,7 @@ def filter_highest_occupancy_altloc(atoms, altloc_ids, occupancies): For each residue, filter all atoms, that have the *altloc* ID with the highest occupancy for this residue. - Structure files (PDB, PDBx, MMTF) allow for duplicate atom records, + Structure files (PDB, PDBx) allow for duplicate atom records, in case a residue is found in multiple alternate locations (*altloc*). This function is used to remove such duplicate atoms by choosing a diff --git a/src/biotite/structure/io/__init__.py b/src/biotite/structure/io/__init__.py index 1b829a41c..5a7190f3e 100644 --- a/src/biotite/structure/io/__init__.py +++ b/src/biotite/structure/io/__init__.py @@ -5,7 +5,7 @@ """ A subpackage for reading and writing structure related data. -Macromolecular structure files (PDB, PDBx/mmCIF, MMTF, etc.) and +Macromolecular structure files (PDB, PDBx/mmCIF, BinaryCIF, etc.) and small molecule files (MOL, SDF, etc.) can be used to load an :class:`AtomArray` or :class:`AtomArrayStack`. @@ -15,10 +15,8 @@ atoms may be lower in the atom array (stack) than in respective structure file. -The recommended format for reading structure files is MMTF. +The recommended format for reading structure files is *BinaryCIF*. It has by far the shortest parsing time and file size. -Furthermore, chemical bond information can be read from MMTF files -as :class:`BondList` instances. Besides the mentioned structure formats, Gromacs trajectory files can be loaded, if `mdtraj` is installed. diff --git a/src/biotite/structure/io/general.py b/src/biotite/structure/io/general.py index eb7a5188c..241d166c6 100644 --- a/src/biotite/structure/io/general.py +++ b/src/biotite/structure/io/general.py @@ -21,12 +21,12 @@ def load_structure(file_path, template=None, **kwargs): Load an :class:`AtomArray` or class`AtomArrayStack` from a structure file without the need to manually instantiate a :class:`File` object. - + Internally this function uses a :class:`File` object, based on the file extension. Trajectory files furthermore require specification of the `template` parameter. - + Parameters ---------- file_path : str @@ -40,13 +40,13 @@ def load_structure(file_path, template=None, **kwargs): This does not affect files given via the `template` parameter. The only exception is the `atom_i`, which is applied to the template as well if number of atoms do not match. - + Returns ------- array : AtomArray or AtomArrayStack If the file contains multiple models, an AtomArrayStack is returned, otherwise an AtomArray is returned. - + Raises ------ ValueError @@ -65,56 +65,37 @@ def load_structure(file_path, template=None, **kwargs): from .pdb import PDBFile file = PDBFile.read(file_path) array = file.get_structure(**kwargs) - if isinstance(array, AtomArrayStack) and array.stack_depth() == 1: - # Stack containing only one model -> return as atom array - return array[0] - else: - return array + return _as_single_model_if_possible(array) elif suffix == ".pdbqt": from .pdbqt import PDBQTFile file = PDBQTFile.read(file_path) array = file.get_structure(**kwargs) - if isinstance(array, AtomArrayStack) and array.stack_depth() == 1: - # Stack containing only one model -> return as atom array - return array[0] - else: - return array + return _as_single_model_if_possible(array) elif suffix == ".cif" or suffix == ".pdbx": - from .pdbx import PDBxFile, get_structure - file = PDBxFile.read(file_path) + from .pdbx import CIFFile, get_structure + file = CIFFile.read(file_path) array = get_structure(file, **kwargs) - if isinstance(array, AtomArrayStack) and array.stack_depth() == 1: - # Stack containing only one model -> return as atom array - return array[0] - else: - return array + return _as_single_model_if_possible(array) + elif suffix == ".bcif": + from .pdbx import BinaryCIFFile, get_structure + file = BinaryCIFFile.read(file_path) + array = get_structure(file, **kwargs) + return _as_single_model_if_possible(array) elif suffix == ".gro": from .gro import GROFile file = GROFile.read(file_path) array = file.get_structure(**kwargs) - if isinstance(array, AtomArrayStack) and array.stack_depth() == 1: - # Stack containing only one model -> return as atom array - return array[0] - else: - return array + return _as_single_model_if_possible(array) elif suffix == ".mmtf": from .mmtf import MMTFFile, get_structure file = MMTFFile.read(file_path) array = get_structure(file, **kwargs) - if isinstance(array, AtomArrayStack) and array.stack_depth() == 1: - # Stack containing only one model -> return as atom array - return array[0] - else: - return array + return _as_single_model_if_possible(array) elif suffix == ".npz": from .npz import NpzFile file = NpzFile.read(file_path) array = file.get_structure(**kwargs) - if isinstance(array, AtomArrayStack) and array.stack_depth() == 1: - # Stack containing only one model -> return as atom array - return array[0] - else: - return array + return _as_single_model_if_possible(array) elif suffix == ".mol" or suffix == ".sdf": from .mol import MOLFile file = MOLFile.read(file_path) @@ -153,10 +134,10 @@ def save_structure(file_path, array, **kwargs): Save an :class:`AtomArray` or class`AtomArrayStack` to a structure file without the need to manually instantiate a :class:`File` object. - + Internally this function uses a :class:`File` object, based on the file extension. - + Parameters ---------- file_path : str @@ -185,9 +166,14 @@ def save_structure(file_path, array, **kwargs): file.set_structure(array, **kwargs) file.write(file_path) elif suffix == ".cif" or suffix == ".pdbx": - from .pdbx import PDBxFile, set_structure - file = PDBxFile() - set_structure(file, array, data_block="STRUCTURE", **kwargs) + from .pdbx import CIFFile, set_structure + file = CIFFile() + set_structure(file, array, **kwargs) + file.write(file_path) + elif suffix == ".bcif": + from .pdbx import BinaryCIFFile, set_structure + file = BinaryCIFFile() + set_structure(file, array, **kwargs) file.write(file_path) elif suffix == ".gro": from .gro import GROFile @@ -232,8 +218,16 @@ def save_structure(file_path, array, **kwargs): raise ValueError(f"Unknown file format '{suffix}'") +def _as_single_model_if_possible(atoms): + if isinstance(atoms, AtomArrayStack) and atoms.stack_depth() == 1: + # Stack containing only one model -> return as atom array + return atoms[0] + else: + return atoms + + # Helper function to estimate elements from atom names -_elements = [elem.upper() for elem in +_elements = [elem.upper() for elem in ["H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", @@ -268,4 +262,4 @@ def _guess_element(atom_name): pass return "" - + diff --git a/src/biotite/structure/io/mmtf/__init__.py b/src/biotite/structure/io/mmtf/__init__.py index 4031a4cbb..e34c923b4 100644 --- a/src/biotite/structure/io/mmtf/__init__.py +++ b/src/biotite/structure/io/mmtf/__init__.py @@ -7,6 +7,9 @@ :class:`AtomArrayStack` using the binary MMTF format. This format features a smaller file size and a highly increased I/O operation performance, than the text based file formats. + +DEPRECATED: Use :class:`biotite.structure.io.pdbx.BinaryCIFFile` +instead. """ __name__ = "biotite.structure.io.mmtf" diff --git a/src/biotite/structure/io/mmtf/file.py b/src/biotite/structure/io/mmtf/file.py index c5a2315a6..f734c45ea 100644 --- a/src/biotite/structure/io/mmtf/file.py +++ b/src/biotite/structure/io/mmtf/file.py @@ -12,6 +12,7 @@ import copy import numpy as np import msgpack +import warnings from ....file import File, is_binary, is_open_compatible from ...error import BadStructureError from .decode import decode_array @@ -21,7 +22,7 @@ class MMTFFile(File, MutableMapping): """ This class represents a MMTF file. - + When reading a file, the *MessagePack* unpacker is used to create a dictionary of the file content. This dictionary is accessed by indexing the :class:`MMTFFile` @@ -29,10 +30,13 @@ class MMTFFile(File, MutableMapping): If the dictionary value is an encoded array, the value automatically decoded. Decoded arrays are always returned as :class:`ndarray` instances. - + + DEPRECATED: Use :class:`biotite.structure.io.pdbx.BinaryCIFFile` + instead. + Examples -------- - + >>> import os.path >>> mmtf_file = MMTFFile.read(os.path.join(path_to_structures, "1l2y.mmtf")) >>> print(mmtf_file["title"]) @@ -42,24 +46,28 @@ class MMTFFile(File, MutableMapping): 'A' 'A' 'A' 'A' 'A' 'A' 'A' 'A' 'A' 'A' 'A' 'A' 'A' 'A' 'A' 'A' 'A' 'A' 'A' 'A'] """ - + def __init__(self): + warnings.warn( + "'MMTFFile' is deprecated, use 'BinaryCIFFile' instead", + DeprecationWarning + ) super().__init__() self._content = {} self._content["mmtfVersion"] = "1.0.0" self._content["mmtfProducer"] = "UNKNOWN" - + @classmethod def read(self, file): """ Read a MMTF file. - + Parameters ---------- file : file-like object or str The file to be read. Alternatively a file path can be supplied. - + Returns ------- file_object : MMTFFile @@ -80,11 +88,11 @@ def read(self, file): file.read(), use_list=True, raw=False ) return mmtf_file - + def write(self, file): """ Write contents into a MMTF file. - + Parameters ---------- file : file-like object or str @@ -101,20 +109,20 @@ def write(self, file): if not is_binary(file): raise TypeError("A file opened in 'binary' mode is required") file.write(packed_bytes) - + def __copy_fill__(self, clone): super().__copy_fill__(clone) clone._content = copy.deepcopy(self._content) - + def get_codec(self, key): """ Obtain the codec ID of an MMTF encoded value. - + Parameters ---------- key : str The key for the potentially encoded value. - + Returns ------- codec : int or None @@ -126,16 +134,16 @@ def get_codec(self, key): return codec else: return None - + def get_length(self, key): """ Obtain the length of an MMTF encoded value. - + Parameters ---------- key : str The key for the potentially encoded value. - + Returns ------- codec : int or None @@ -148,16 +156,16 @@ def get_length(self, key): return length else: return None - + def get_param(self, key): """ Obtain the parameter of an MMTF encoded value. - + Parameters ---------- key : str The key for the potentially encoded value. - + Returns ------- codec : int or None @@ -170,7 +178,7 @@ def get_param(self, key): return param else: return None - + def set_array(self, key, array, codec, param=0): length = len(array) raw_bytes = encode_array(array, codec, param) @@ -179,7 +187,7 @@ def set_array(self, key, array, codec, param=0): + struct.pack(">i", param) \ + raw_bytes self._content[key] = data - + def __getitem__(self, key): data = self._content[key] if isinstance(data, bytes) and data[0] == 0: @@ -191,22 +199,22 @@ def __getitem__(self, key): return decode_array(codec, raw_bytes, param) else: return data - + def __setitem__(self, key, item): if isinstance(item, np.ndarray): raise TypeError("Arrays that need to be encoded must be addeed " "via 'set_array()'") self._content[key] = item - + def __delitem__(self, key): del self._content[key] - + def __iter__(self): return self._content.__iter__() - + def __len__(self): return len(self._content) - + def __contains__(self, item): return item in self._content diff --git a/src/biotite/structure/io/npz/__init__.py b/src/biotite/structure/io/npz/__init__.py index 2ea56aae2..a84341f0a 100644 --- a/src/biotite/structure/io/npz/__init__.py +++ b/src/biotite/structure/io/npz/__init__.py @@ -9,6 +9,9 @@ completely built on `NumPy` arrays, this format is preferable for Biotite internal usage due to fast I/O operations and preservation of all atom annotation arrays. + +DEPRECATED: Pickle data directly or use +:class:`biotite.structure.io.pdbx.BinaryCIFFile` instead. """ __name__ = "biotite.structure.io.npz" diff --git a/src/biotite/structure/io/npz/file.py b/src/biotite/structure/io/npz/file.py index 5b919f6d5..52ca95f8f 100644 --- a/src/biotite/structure/io/npz/file.py +++ b/src/biotite/structure/io/npz/file.py @@ -15,19 +15,22 @@ class NpzFile(File): r""" This class represents a NPZ file, the preferable format for - Biotite internal structure storage. - + Biotite internal structure storage. + Internally the this class writes/reads all attribute arrays of an :class:`AtomArray` or :class:`AtomArrayStack` using the *NumPy* :func:`save()`/:func:`load()` method. This format offers the fastest I/O operations and completely preserves the content all atom annotation arrays. - + + DEPRECATED: Pickle data directly or use + :class:`biotite.structure.io.pdbx.BinaryCIFFile` instead. + Examples -------- Load a \\*.npz file, modify the structure and save the new structure into a new file: - + >>> import os.path >>> file = NpzFile.read(os.path.join(path_to_structures, "1l2y.npz")) >>> array_stack = file.get_structure() @@ -35,30 +38,30 @@ class NpzFile(File): >>> file = NpzFile() >>> file.set_structure(array_stack_mod) >>> file.write(os.path.join(path_to_directory, "1l2y_mod.npz")) - + """ - + def __init__(self): super().__init__() self._data_dict = None - + def __copy_fill__(self, clone): super().__copy_fill__(clone) if self._data_dict is not None: for key, value in self._data_dict.items(): clone._data_dict[key] = np.copy(value) - + @classmethod def read(cls, file): """ Read a NPZ file. - + Parameters ---------- file : file-like object or str The file to be read. Alternatively a file path can be supplied. - + Returns ------- file_object : NPZFile @@ -75,11 +78,11 @@ def read(cls, file): raise TypeError("A file opened in 'binary' mode is required") npz_file._data_dict = dict(np.load(file, allow_pickle=False)) return npz_file - + def write(self, file): """ Write a NPZ file. - + Parameters ---------- file : file-like object or str @@ -93,15 +96,15 @@ def write(self, file): if not is_binary(file): raise TypeError("A file opened in 'binary' mode is required") np.savez(file, **self._data_dict) - + def get_structure(self): """ Get an :class:`AtomArray` or :class:`AtomArrayStack` from the file. - + If this method returns an array or stack depends on which type of object was used when the file was written. - + Returns ------- array : AtomArray or AtomArrayStack @@ -117,7 +120,7 @@ def get_structure(self): array = AtomArrayStack(coord.shape[0], coord.shape[1]) else: array = AtomArray(coord.shape[0]) - + for key, value in self._data_dict.items(): if key == "coord": array.coord = value @@ -128,12 +131,12 @@ def get_structure(self): else: array.set_annotation(key, value) return array - + def set_structure(self, array): """ Set the :class:`AtomArray` or :class:`AtomArrayStack` for the file. - + Parameters ---------- array : AtomArray or AtomArrayStack diff --git a/src/biotite/structure/io/pdb/__init__.py b/src/biotite/structure/io/pdb/__init__.py index 6b0f963a1..1dc97904b 100644 --- a/src/biotite/structure/io/pdb/__init__.py +++ b/src/biotite/structure/io/pdb/__init__.py @@ -6,11 +6,11 @@ This subpackage is used for reading and writing an :class:`AtomArray` or :class:`AtomArrayStack` using the popular PDB format. Since this format has some limitations, it will be completely replaced -someday by the modern PDBx/mmCIF format. +someday by the modern PDBx format. Therefore this subpackage should only be used, if usage of the -PDBx/mmCIF format is not suitable (e.g. when interfacing +PDBx (CIF or BinaryCIF) format is not suitable (e.g. when interfacing other software). -In all other cases, usage of the ``pdbx`` subpackage is encouraged. +In all other cases, usage of the :mod:`pdbx` subpackage is encouraged. """ __name__ = "biotite.structure.io.pdb" diff --git a/src/biotite/structure/io/pdb/file.py b/src/biotite/structure/io/pdb/file.py index d543a2043..fb856b800 100644 --- a/src/biotite/structure/io/pdb/file.py +++ b/src/biotite/structure/io/pdb/file.py @@ -53,7 +53,8 @@ class PDBFile(TextFile): r""" This class represents a PDB file. - The usage of PDBxFile is encouraged in favor of this class. + The usage of :mod:`biotite.structure.io.pdbx` is encouraged in favor + of this class. This class only provides support for reading/writing the pure atom information (*ATOM*, *HETATM*, *MODEL* and *ENDMDL* records). *TER* @@ -62,7 +63,8 @@ class PDBFile(TextFile): See also -------- - PDBxFile + CIFFile + BinaryCIFFile Examples -------- diff --git a/src/biotite/structure/io/pdbx/__init__.py b/src/biotite/structure/io/pdbx/__init__.py index 92c6d3193..93ece1497 100644 --- a/src/biotite/structure/io/pdbx/__init__.py +++ b/src/biotite/structure/io/pdbx/__init__.py @@ -3,15 +3,22 @@ # information. """ -This subpackage provides support for the the modern PDBx/mmCIF file -format. The :class:`PDBxFile` class provides dictionary-like access to -every field in PDBx/mmCIF files. -Additional utility functions allow conversion of these dictionaries to -:class:`AtomArray` and :class:`AtomArrayStack` objects and vice versa. +This subpackage provides support for the the modern PDBx file formats. +The :class:`CIFFile` class provides dictionary-like access to +every field in text-based *mmCIF* files. +:class:`BinaryCIFFile` provides analogous functionality for the +*BinaryCIF* format. +Additional utility functions allow reading and writing structures +from/to these files. """ __name__ = "biotite.structure.io.pdbx" __author__ = "Patrick Kunzmann" from .convert import * -from .file import * \ No newline at end of file +from .bcif import * +from .cif import * +from .component import * +from .encoding import * +from .error import * +from .legacy import * \ No newline at end of file diff --git a/src/biotite/structure/io/pdbx/bcif.py b/src/biotite/structure/io/pdbx/bcif.py new file mode 100644 index 000000000..72626a0d4 --- /dev/null +++ b/src/biotite/structure/io/pdbx/bcif.py @@ -0,0 +1,643 @@ +# This source code is part of the Biotite package and is distributed +# under the 3-Clause BSD License. Please see 'LICENSE.rst' for further +# information. + +__name__ = "biotite.structure.io.pdbx" +__author__ = "Patrick Kunzmann" +__all__ = ["BinaryCIFFile", "BinaryCIFBlock", "BinaryCIFCategory", + "BinaryCIFColumn", "BinaryCIFData"] + +from collections.abc import Sequence +import numpy as np +import msgpack +from .component import _Component, _HierarchicalContainer, MaskValue +from .encoding import decode_stepwise, encode_stepwise, deserialize_encoding, \ + create_uncompressed_encoding +from .error import SerializationError +from ....file import File, is_binary, is_open_compatible + + +class BinaryCIFData(_Component): + r""" + This class represents the data in a :class:`BinaryCIFColumn`. + + Parameters + ---------- + array : array_like or int or float or str + The data array to be stored. + If a single item is given, it is converted into an array. + encoding : list of Encoding + The encoding steps that are successively applied to the data. + + Attributes + ---------- + array : ndarray + The stored data array. + encoding : list of Encoding + The encoding steps. + + Examples + -------- + + >>> data = BinaryCIFData([1, 2, 3]) + >>> print(data.array) + [1 2 3] + >>> print(len(data)) + 3 + >>> # A single item is converted into an array + >>> data = BinaryCIFData("apple") + >>> print(data.array) + ['apple'] + + Well-chosen encoding can significantly reduce the serialized data + size: + + >>> # Default uncompressed encoding + >>> array = np.arange(100) + >>> uncompressed_bytes = BinaryCIFData(array).serialize()["data"] + >>> print(len(uncompressed_bytes)) + 400 + >>> # Delta encoding followed by run-length encoding + >>> # [0, 1, 2, ...] -> [0, 1, 1, ...] -> [0, 1, 1, 99] + >>> compressed_bytes = BinaryCIFData( + ... array, + ... encoding = [ + ... # [0, 1, 2, ...] -> [0, 1, 1, ...] + ... DeltaEncoding(), + ... # [0, 1, 1, ...] -> [0, 1, 1, 99] + ... RunLengthEncoding(), + ... # [0, 1, 1, 99] -> b"\x00\x00..." + ... ByteArrayEncoding() + ... ] + ... ).serialize()["data"] + >>> print(len(compressed_bytes)) + 16 + """ + + def __init__(self, array, encoding=None): + if ( + not isinstance(array, (Sequence, np.ndarray)) + or isinstance(array, str) + ): + array = [array] + array = np.asarray(array) + if np.issubdtype(array.dtype, np.object_): + raise ValueError("Object arrays are not supported") + + self._array = array + if encoding is None: + encoding = create_uncompressed_encoding(array) + self._encoding = encoding + + @property + def array(self): + return self._array + + @property + def encoding(self): + return self._encoding + + @staticmethod + def subcomponent_class(): + return None + + @staticmethod + def supercomponent_class(): + return BinaryCIFColumn + + @staticmethod + def deserialize(content): + encoding = [ + deserialize_encoding(enc) for enc in content["encoding"] + ] + return BinaryCIFData( + decode_stepwise(content["data"], encoding), encoding + ) + + def serialize(self): + return { + "data": encode_stepwise(self._array, self._encoding), + "encoding": [enc.serialize() for enc in self._encoding] + } + + def __len__(self): + return len(self._array) + + def __eq__(self, other): + if not isinstance(other, type(self)): + return False + if not np.array_equal(self._array, other._array): + return False + if self._encoding != other._encoding: + return False + return True + + +class BinaryCIFColumn(_Component): + """ + This class represents a single column in a :class:`CIFCategory`. + + Parameters + ---------- + data : BinaryCIFData or array_like or int or float or str + The data to be stored. + If no :class:`BinaryCIFData` is given, the passed argument is + coerced into such an object. + mask : BinaryCIFData or array_like, dtype=int or int + The mask to be stored. + If given, the mask indicates whether the `data` is + inapplicable (``.``) or missing (``?``) in some rows. + The data presence is indicated by values from the + :class:`MaskValue` enum. + If no :class:`BinaryCIFData` is given, the passed argument is + coerced into such an object. + By default, no mask is created. + + Attributes + ---------- + data : BinaryCIFData + The stored data. + mask : BinaryCIFData + The mask that indicates whether certain data elements are + inapplicable or missing. + If no mask is present, this attribute is ``None``. + + Examples + -------- + + >>> print(BinaryCIFColumn([1, 2, 3]).as_array()) + [1 2 3] + >>> mask = [MaskValue.PRESENT, MaskValue.INAPPLICABLE, MaskValue.MISSING] + >>> # Mask values are only inserted into string arrays + >>> print(BinaryCIFColumn([1, 2, 3], mask).as_array(int)) + [1 2 3] + >>> print(BinaryCIFColumn([1, 2, 3], mask).as_array(str)) + ['1' '.' '?'] + >>> print(BinaryCIFColumn([1]).as_item()) + 1 + >>> print(BinaryCIFColumn([1], mask=[MaskValue.MISSING]).as_item()) + ? + """ + + def __init__(self, data, mask=None): + if not isinstance(data, BinaryCIFData): + data = BinaryCIFData(data) + if mask is not None: + if not isinstance(mask, BinaryCIFData): + mask = BinaryCIFData(mask) + if len(data) != len(mask): + raise IndexError( + f"Data has length {len(data)}, " + f"but mask has length {len(mask)}" + ) + self._data = data + self._mask = mask + + @property + def data(self): + return self._data + + @property + def mask(self): + return self._mask + + @staticmethod + def subcomponent_class(): + return BinaryCIFData + + @staticmethod + def supercomponent_class(): + return BinaryCIFCategory + + def as_item(self): + """ + Get the only item in the data of this column. + + If the data is masked as inapplicable or missing, ``'.'`` or + ``'?'`` is returned, respectively. + If the data contains more than one item, an exception is raised. + + Returns + ------- + item : str or int or float + The item in the data. + """ + if self._mask is None: + return self._data.array.item() + mask = self._mask.array.item() + if mask is None or mask == MaskValue.PRESENT: + return self._data.array.item() + elif mask == MaskValue.INAPPLICABLE: + return "." + elif mask == MaskValue.MISSING: + return "?" + + def as_array(self, dtype=None, masked_value=None): + """ + Get the data of this column as an :class:`ndarray`. + + This is a shortcut to get ``BinaryCIFColumn.data.array``. + Furthermore, the mask is applied to the data. + + Parameters + ---------- + dtype : dtype-like, optional + The data type the array should be converted to. + By default, the original type is used. + masked_value : str or int or float, optional + The value that should be used for masked elements, i.e. + ``MaskValue.INAPPLICABLE`` or ``MaskValue.MISSING``. + By default, masked elements are converted to ``'.'`` or + ``'?'`` depending on the :class:`MaskValue`. + """ + if dtype is None: + dtype = self._data.array.dtype + + if self._mask is None: + return self._data.array.astype(dtype, copy=False) + + elif np.issubdtype(dtype, np.str_): + array = self._data.array.astype(dtype, copy=False) + if masked_value is None: + array[self._mask.array == MaskValue.INAPPLICABLE] = "." + array[self._mask.array == MaskValue.MISSING] = "?" + else: + array[self._mask.array == MaskValue.INAPPLICABLE] = masked_value + array[self._mask.array == MaskValue.MISSING] = masked_value + return array + + elif np.dtype(dtype).kind == self._data.array.dtype.kind: + if masked_value is None: + return self._data.array.astype(dtype, copy=False) + else: + array = self._data.array.astype(dtype, copy=True) + array[self._mask.array == MaskValue.INAPPLICABLE] = masked_value + array[self._mask.array == MaskValue.MISSING] = masked_value + return array + + else: + # Array needs to be converted, but masked values are + # not necessarily convertible + # (e.g. '' cannot be converted to int) + if masked_value is None: + array = np.zeros(len(self._data), dtype=dtype) + else: + array = np.full(len(self._data), masked_value, dtype=dtype) + + present_mask = self._mask.array == MaskValue.PRESENT + array[present_mask] = ( + self._data.array[present_mask].astype(dtype) + ) + return array + + @staticmethod + def deserialize(content): + return BinaryCIFColumn( + BinaryCIFData.deserialize(content["data"]), + BinaryCIFData.deserialize(content["mask"]) + if content["mask"] is not None else None + ) + + def serialize(self): + return { + "data": self._data.serialize(), + "mask": self._mask.serialize() if self._mask is not None else None + } + + def __len__(self): + return len(self._data) + + def __eq__(self, other): + if not isinstance(other, type(self)): + return False + if self._data != other._data: + return False + if self._mask != other._mask: + return False + return True + + +class BinaryCIFCategory(_HierarchicalContainer): + """ + This class represents a category in a :class:`BinaryCIFBlock`. + + Columns can be accessed and modified like a dictionary. + The values are :class:`BinaryCIFColumn` objects. + + Parameters + ---------- + columns : dict, optional + The columns of the category. + The keys are the column names and the values are the + :class:`BinaryCIFColumn` objects (or objects that can be coerced + into a :class:`BinaryCIFColumn`). + By default, an empty category is created. + Each column must have the same length. + + Attributes + ---------- + row_count : int + The number of rows in the category, i.e. the length of each + column. + + Examples + -------- + + >>> # Add column on creation + >>> category = BinaryCIFCategory({"fruit": ["apple", "banana"]}) + >>> # Add column later on + >>> category["taste"] = ["delicious", "tasty"] + >>> # Add column the formal way + >>> category["color"] = BinaryCIFColumn(BinaryCIFData(["red", "yellow"])) + >>> # Access a column + >>> print(category["fruit"].as_array()) + ['apple' 'banana'] + """ + + def __init__(self, columns=None, row_count=None): + if columns is None: + columns = {} + else: + columns = { + key: BinaryCIFColumn(col) + if not isinstance(col, (BinaryCIFColumn, dict)) + else col + for key, col in columns.items() + } + + self._row_count = row_count + super().__init__(columns) + + @property + def row_count(self): + if self._row_count is None: + # Row count is not determined yet + # -> check the length of the first column + self._row_count = len(next(iter(self.values()))) + return self._row_count + + @staticmethod + def subcomponent_class(): + return BinaryCIFColumn + + @staticmethod + def supercomponent_class(): + return BinaryCIFBlock + + def filter(self, index): + return BinaryCIFCategory( + {key: column.filter(index) for key, column in self.items()}, + # Create placeholder array just to check how many elements + # remain after filtering + len(np.empty(self.row_count, dtype=bool)[index]), + ) + + @staticmethod + def deserialize(content): + return BinaryCIFCategory( + BinaryCIFCategory._deserialize_elements( + content["columns"], "name" + ), + content["rowCount"] + ) + + def serialize(self): + if len(self) == 0: + raise SerializationError("At least one column is required") + + for column_name, column in self.items(): + if self._row_count is None: + self._row_count = len(column) + elif len(column) != self._row_count: + raise SerializationError( + f"All columns must have the same length, " + f"but '{column_name}' has length {len(column)}, " + f"while the first column has row_count {self._row_count}" + ) + + return { + "rowCount": self.row_count, + "columns": self._serialize_elements("name"), + } + + def __setitem__(self, key, element): + if not isinstance(element, (BinaryCIFColumn, dict)): + element = BinaryCIFColumn(element) + super().__setitem__(key, element) + + +class BinaryCIFBlock(_HierarchicalContainer): + """ + This class represents a block in a :class:`BinaryCIFFile`. + + Categories can be accessed and modified like a dictionary. + The values are :class:`BinaryCIFCategory` objects. + + Parameters + ---------- + categories : dict, optional + The categories of the block. + The keys are the category names and the values are the + :class:`BinaryCIFCategory` objects. + By default, an empty block is created. + + Notes + ----- + The category names do not include the leading underscore character. + This character is automatically added when the category is + serialized. + + Examples + -------- + + >>> # Add category on creation + >>> block = BinaryCIFBlock({"foo": BinaryCIFCategory({"some_column": 1})}) + >>> # Add category later on + >>> block["bar"] = BinaryCIFCategory({"another_column": [2, 3]}) + >>> # Access a column + >>> print(block["bar"]["another_column"].as_array()) + [2 3] + """ + + def __init__(self, categories=None): + super().__init__(categories) + + @staticmethod + def subcomponent_class(): + return BinaryCIFCategory + + @staticmethod + def supercomponent_class(): + return BinaryCIFFile + + @staticmethod + def deserialize(content): + return BinaryCIFBlock( + BinaryCIFBlock._deserialize_elements( + content["categories"], "name" + ) + ) + + def serialize(self): + return {"categories": self._serialize_elements("name")} + + def __getitem__(self, key): + # Actual bcif files use leading '_' as categories + return super().__getitem__("_" + key) + + def __setitem__(self, key, element): + return super().__setitem__("_" + key, element) + + def __delitem__(self, key): + return super().__setitem__("_" + key) + + def __iter__(self): + return (key.lstrip("_") for key in super().__iter__()) + + +class BinaryCIFFile(File, _HierarchicalContainer): + """ + This class represents a *BinaryCIF* file. + + The categories of the file can be accessed and modified like a + dictionary. + The values are :class:`BinaryCIFBlock` objects. + + To parse or write a structure from/to a :class:`BinaryCIFFile` + object, use the high-level :func:`get_structure()` or + :func:`set_structure()` function respectively. + + Notes + ----- + The content of *BinaryCIF* files are lazily deserialized: + Only when a column is accessed, the time consuming data decoding + is performed. + The decoded :class:`BinaryCIFBlock`/:class:`BinaryCIFCategory` + objects are cached for subsequent accesses. + + Attributes + ---------- + block : BinaryCIFBlock + The sole block of the file. + If the file contains multiple blocks, an exception is raised. + + Examples + -------- + Read a *BinaryCIF* file and access its content: + + >>> import os.path + >>> file = BinaryCIFFile.read(os.path.join(path_to_structures, "1l2y.bcif")) + >>> print(file["1L2Y"]["citation_author"]["name"].as_array()) + ['Neidigh, J.W.' 'Fesinmeyer, R.M.' 'Andersen, N.H.'] + >>> # Access the only block in the file + >>> print(file.block["entity"]["pdbx_description"].as_item()) + TC5b + + Create a *BinaryCIF* file and write it to disk: + + >>> category = BinaryCIFCategory({"some_column": "some_value"}) + >>> block = BinaryCIFBlock({"some_category": category}) + >>> file = BinaryCIFFile({"some_block": block}) + >>> file.write(os.path.join(path_to_directory, "some_file.bcif")) + """ + + def __init__(self, blocks=None): + File.__init__(self) + _HierarchicalContainer.__init__(self, blocks) + + @property + def block(self): + if len(self) != 1: + raise ValueError("There are multiple blocks in the file") + return self[next(iter(self))] + + @staticmethod + def subcomponent_class(): + return BinaryCIFBlock + + @staticmethod + def supercomponent_class(): + return None + + @staticmethod + def deserialize(content): + return BinaryCIFFile( + BinaryCIFFile._deserialize_elements( + content["dataBlocks"], "header" + ) + ) + + def serialize(self): + return {"dataBlocks": self._serialize_elements("header")} + + @classmethod + def read(self, file): + """ + Read a *BinaryCIF* file. + + Parameters + ---------- + file : file-like object or str + The file to be read. + Alternatively a file path can be supplied. + + Returns + ------- + file_object : BinaryCIFFile + The parsed file. + """ + # File name + if is_open_compatible(file): + with open(file, "rb") as f: + return BinaryCIFFile.deserialize( + msgpack.unpackb( + f.read(), use_list=True, raw=False + ) + ) + # File object + else: + if not is_binary(file): + raise TypeError("A file opened in 'binary' mode is required") + return BinaryCIFFile.deserialize( + msgpack.unpackb( + file.read(), use_list=True, raw=False + ) + ) + + def write(self, file): + """ + Write contents into a *BinaryCIF* file. + + Parameters + ---------- + file : file-like object or str + The file to be written to. + Alternatively, a file path can be supplied. + """ + serialized_content = self.serialize() + serialized_content["encoder"] = "biotite" + serialized_content["version"] = "0.3.0" + packed_bytes = msgpack.packb( + serialized_content, use_bin_type=True, default=_encode_numpy + ) + if is_open_compatible(file): + with open(file, "wb") as f: + f.write(packed_bytes) + else: + if not is_binary(file): + raise TypeError("A file opened in 'binary' mode is required") + file.write(packed_bytes) + + +def _encode_numpy(item): + """ + Convert NumPy scalar types to native Python types, + as *Msgpack* cannot handle NumPy types (e.g. float32). + + The function is given to the Msgpack packer as value for the + `default` parameter. + """ + if isinstance(item, np.generic): + return item.item() + else: + raise TypeError(f"can not serialize '{type(item).__name__}' object") diff --git a/src/biotite/structure/io/pdbx/cif.py b/src/biotite/structure/io/pdbx/cif.py new file mode 100644 index 000000000..a191bc5b0 --- /dev/null +++ b/src/biotite/structure/io/pdbx/cif.py @@ -0,0 +1,1026 @@ +# This source code is part of the Biotite package and is distributed +# under the 3-Clause BSD License. Please see 'LICENSE.rst' for further +# information. + +__name__ = "biotite.structure.io.pdbx" +__author__ = "Patrick Kunzmann" +__all__ = ["CIFFile", "CIFBlock", "CIFCategory", "CIFColumn", "CIFData"] + +import itertools +import shlex +from collections.abc import MutableMapping, Sequence +import numpy as np +from .component import _Component, MaskValue +from .error import DeserializationError, SerializationError +from ....file import File, is_open_compatible, is_text + + +UNICODE_CHAR_SIZE = 4 + + +# Small class without much functionality +# It exists merely for consistency with BinaryCIFFile +class CIFData: + """ + This class represents the data in a :class:`CIFColumn`. + + Parameters + ---------- + array : array_like or int or float or str + The data array to be stored. + If a single item is given, it is converted into an array. + dtype : dtype-like, optional + If given, the *dtype* the stored array should be converted to. + + Attributes + ---------- + array : ndarray + The stored data array. + + Notes + ----- + When a :class:`CIFFile` is written, the data type is automatically + converted to string. + The other way around, when a :class:`CIFFile` is read, the data type + is always a string type. + + Examples + -------- + + >>> data = CIFData([1, 2, 3]) + >>> print(data.array) + [1 2 3] + >>> print(len(data)) + 3 + >>> # A single item is converted into an array + >>> data = CIFData("apple") + >>> print(data.array) + ['apple'] + """ + + def __init__(self, array, dtype=None): + self._array = _arrayfy(array) + if np.issubdtype(self._array.dtype, np.object_): + raise ValueError("Object arrays are not supported") + if dtype is not None: + self._array = self._array.astype(dtype) + + @property + def array(self): + return self._array + + @staticmethod + def subcomponent_class(): + return None + + @staticmethod + def supercomponent_class(): + return CIFColumn + + def __len__(self): + return len(self._array) + + def __eq__(self, other): + if not isinstance(other, type(self)): + return False + return np.array_equal(self._array, other._array) + + +class CIFColumn: + """ + This class represents a single column in a :class:`CIFCategory`. + + Parameters + ---------- + data : CIFData or array_like or int or float or str + The data to be stored. + If no :class:`CIFData` is given, the passed argument is + coerced into such an object. + mask : CIFData or array_like, dtype=int or int + The mask to be stored. + If given, the mask indicates whether the `data` is + inapplicable (``.``) or missing (``?``) in some rows. + The data presence is indicated by values from the + :class:`MaskValue` enum. + If no :class:`CIFData` is given, the passed argument is + coerced into such an object. + By default, no mask is created. + + Attributes + ---------- + data : CIFData + The stored data. + mask : CIFData + The mask that indicates whether certain data elements are + inapplicable or missing. + If no mask is present, this attribute is ``None``. + + Examples + -------- + + >>> print(CIFColumn([1, 2, 3]).as_array()) + ['1' '2' '3'] + >>> mask = [MaskValue.PRESENT, MaskValue.INAPPLICABLE, MaskValue.MISSING] + >>> print(CIFColumn([1, 2, 3], mask).as_array()) + ['1' '.' '?'] + >>> print(CIFColumn([1]).as_item()) + 1 + >>> print(CIFColumn([1], mask=[MaskValue.MISSING]).as_item()) + ? + """ + + def __init__(self, data, mask=None): + if not isinstance(data, CIFData): + data = CIFData(data, str) + if mask is None: + mask = np.full( + len(data), MaskValue.PRESENT, dtype=np.uint8 + ) + mask[data.array == "."] = MaskValue.INAPPLICABLE + mask[data.array == "?"] = MaskValue.MISSING + if np.all(mask == MaskValue.PRESENT): + # No mask required + mask = None + else: + mask = CIFData(mask) + else: + if not isinstance(mask, CIFData): + mask = CIFData(mask, np.uint8) + if len(mask) != len(data): + raise IndexError( + f"Data has length {len(data)}, " + f"but mask has length {len(mask)}" + ) + self._data = data + self._mask = mask + + @property + def data(self): + return self._data + + @property + def mask(self): + return self._mask + + @staticmethod + def subcomponent_class(): + return CIFData + + @staticmethod + def supercomponent_class(): + return CIFCategory + + def as_item(self): + """ + Get the only item in the data of this column. + + If the data is masked as inapplicable or missing, ``'.'`` or + ``'?'`` is returned, respectively. + If the data contains more than one item, an exception is raised. + + Returns + ------- + item : str + The item in the data. + """ + if self._mask is None: + return self._data.array.item() + mask = self._mask.array.item() + if self._mask is None or mask == MaskValue.PRESENT: + item = self._data.array.item() + # Limit float precision to 3 decimals + if isinstance(item, float): + return f"{item:.3f}" + else: + return str(item) + elif mask == MaskValue.INAPPLICABLE: + return "." + elif mask == MaskValue.MISSING: + return "?" + + def as_array(self, dtype=str, masked_value=None): + """ + Get the data of this column as an :class:`ndarray`. + + This is a shortcut to get ``CIFColumn.data.array``. + Furthermore, the mask is applied to the data. + + Parameters + ---------- + dtype : dtype-like, optional + The data type the array should be converted to. + By default, a string type is used. + masked_value : str, optional + The value that should be used for masked elements, i.e. + ``MaskValue.INAPPLICABLE`` or ``MaskValue.MISSING``. + By default, masked elements are converted to ``'.'`` or + ``'?'`` depending on the :class:`MaskValue`. + """ + if self._mask is None: + return self._data.array.astype(dtype, copy=False) + + elif np.issubdtype(dtype, np.str_): + # Limit float precision to 3 decimals + if np.issubdtype(self._data.array.dtype, np.floating): + array = np.array( + [f"{e:.3f}" for e in self._data.array], type=dtype + ) + else: + array = self._data.array.astype(dtype, copy=False) + if masked_value is None: + array[self._mask.array == MaskValue.INAPPLICABLE] = "." + array[self._mask.array == MaskValue.MISSING] = "?" + else: + array[self._mask.array == MaskValue.INAPPLICABLE] = masked_value + array[self._mask.array == MaskValue.MISSING] = masked_value + return array + + else: + # Array needs to be converted, but masked values are + # not necessarily convertible + # (e.g. '' cannot be converted to int) + if masked_value is None: + array = np.zeros(len(self._data), dtype=dtype) + else: + array = np.full(len(self._data), masked_value, dtype=dtype) + + present_mask = self._mask.array == MaskValue.PRESENT + array[present_mask] = ( + self._data.array[present_mask].astype(dtype) + ) + return array + + def __len__(self): + return len(self._data) + + def __eq__(self, other): + if not isinstance(other, type(self)): + return False + if self._data != other._data: + return False + if self._mask != other._mask: + return False + return True + + +class CIFCategory(_Component, MutableMapping): + """ + This class represents a category in a :class:`CIFBlock`. + + Columns can be accessed and modified like a dictionary. + The values are :class:`CIFColumn` objects. + + Parameters + ---------- + columns : dict, optional + The columns of the category. + The keys are the column names and the values are the + :class:`CIFColumn` objects (or objects that can be coerced into + a :class:`CIFColumn`). + By default, an empty category is created. + Each column must have the same length. + name : str, optional + The name of the category. + This is only used for serialization and is automatically set, + when the :class:`CIFCategory` is added to a :class:`CIFBlock`. + It only needs to be set manually, when the category is directly + serialized. + + Attributes + ---------- + name : str + The name of the category. + row_count : int + The number of rows in the category, i.e. the length of each + column. + + Notes + ----- + When a column containing strings with line breaks are added, these + strings are written as multiline strings to the CIF file. + + Examples + -------- + + >>> # Add column on creation + >>> category = CIFCategory({"fruit": ["apple", "banana"]}, name="fruits") + >>> # Add column later on + >>> category["taste"] = ["delicious", "tasty"] + >>> # Add column the formal way + >>> category["color"] = CIFColumn(CIFData(["red", "yellow"])) + >>> # Access a column + >>> print(category["fruit"].as_array()) + ['apple' 'banana'] + >>> print(category.serialize()) + loop_ + _fruits.fruit + _fruits.taste + _fruits.color + apple delicious red + banana tasty yellow + """ + + def __init__(self, columns=None, name=None): + self._name = name + if columns is None: + columns = {} + else: + columns = { + key: CIFColumn(col) if not isinstance(col, CIFColumn) else col + for key, col in columns.items() + } + + self._row_count = None + self._columns = columns + + @property + def name(self): + return self._name + + @name.setter + def name(self, name): + self._name = name + + @property + def row_count(self): + if self._row_count is None: + # Row count is not determined yet + # -> check the length of the first column + self._row_count = len(next(iter(self.values()))) + return self._row_count + + @staticmethod + def subcomponent_class(): + return CIFColumn + + @staticmethod + def supercomponent_class(): + return CIFBlock + + @staticmethod + def deserialize(text, expect_whitespace=True): + lines = [ + line.strip() for line in text.splitlines() if not _is_empty(line) + ] + + if _is_loop_start(lines[0]): + is_looped = True + lines.pop(0) + else: + is_looped = False + + category_name = _parse_category_name(lines[0]) + if category_name is None: + raise DeserializationError( + "Failed to parse category name" + ) + + lines = _to_single(lines, is_looped) + if is_looped: + category_dict = CIFCategory._deserialize_looped( + lines, expect_whitespace + ) + else: + category_dict = CIFCategory._deserialize_single(lines) + return CIFCategory(category_dict, category_name) + + def serialize(self): + if self._name is None: + raise SerializationError("Category name is required") + if not self._columns: + raise ValueError("At least one column is required") + + for column_name, column in self.items(): + if self._row_count is None: + self._row_count = len(column) + elif len(column) != self._row_count: + raise SerializationError( + f"All columns must have the same length, " + f"but '{column_name}' has length {len(column)}, " + f"while the first column has row_count {self._row_count}" + ) + + if self._row_count == 1: + lines = self._serialize_single() + else: + lines = self._serialize_looped() + # Enforce terminal line break + lines.append("") + return "\n".join(lines) + + def __getitem__(self, key): + return self._columns[key] + + def __setitem__(self, key, column): + if not isinstance(column, CIFColumn): + column = CIFColumn(column) + self._columns[key] = column + + def __delitem__(self, key): + if len(self._columns) == 1: + raise ValueError("At least one column must remain") + del self._columns[key] + + def __iter__(self): + return iter(self._columns) + + def __len__(self): + return len(self._columns) + + def __eq__(self, other): + # Row count can be omitted here, as it is based on the columns + if not isinstance(other, type(self)): + return False + if set(self.keys()) != set(other.keys()): + return False + for col_name in self.keys(): + if self[col_name] != other[col_name]: + return False + return True + + @staticmethod + def _deserialize_single(lines): + """ + Process a category where each field has a single value. + """ + category_dict = {} + for line in lines: + parts = shlex.split(line) + column_name = parts[0].split(".")[1] + column = parts[1] + category_dict[column_name] = CIFColumn(column) + return category_dict + + @staticmethod + def _deserialize_looped(lines, expect_whitespace): + """ + Process a category where each field has multiple values + (category is a table). + """ + category_dict = {} + column_names = [] + i = 0 + for key_line in lines: + if key_line[0] == "_": + # Key line + key = key_line.split(".")[1] + column_names.append(key) + category_dict[key] = [] + i += 1 + else: + break + + data_lines = lines[i:] + # Rows may be split over multiple lines -> do not rely on + # row-line-alignment at all and simply cycle through columns + column_names = itertools.cycle(column_names) + for data_line in data_lines: + # If whitespace is expected in quote protected values, + # use standard shlex split + # Otherwise use much more faster whitespace split + # and quote removal if applicable, + # bypassing the slow shlex module + if expect_whitespace: + values = shlex.split(data_line) + else: + values = data_line.split() + for k in range(len(values)): + # Remove quotes + if (values[k][0] == '"' and values[k][-1] == '"') or ( + values[k][0] == "'" and values[k][-1] == "'" + ): + values[k] = values[k][1:-1] + for val in values: + column_name = next(column_names) + category_dict[column_name].append(val) + + return category_dict + + def _serialize_single(self): + keys = ["_" + self._name + "." + name for name in self.keys()] + max_len = max(len(key) for key in keys) + # "+3" Because of three whitespace chars after longest key + req_len = max_len + 3 + return [ + key.ljust(req_len) + _multiline(_quote(column.as_item())) + for key, column in zip(keys, self.values()) + ] + + def _serialize_looped(self): + key_lines = [ + "_" + self._name + "." + key + " " + for key in self.keys() + ] + + column_arrays = [] + for column in self.values(): + array = column.as_array(str) + # Quote before measuring the number of chars, + # as the quote characters modify the length + array = np.array( + [_multiline(_quote(element)) for element in array] + ) + column_arrays.append(array) + + # Number of characters the longest string in the column needs + # This can be deduced from the dtype + # The "+1" is for the small whitespace column + column_n_chars = [ + array.dtype.itemsize // UNICODE_CHAR_SIZE + 1 + for array in column_arrays + ] + value_lines = [""] * self._row_count + for i in range(self._row_count): + for j, array in enumerate(column_arrays): + value_lines[i] += array[i].ljust(column_n_chars[j]) + # Remove trailing justification of last column + value_lines[i].rstrip() + + return ["loop_"] + key_lines + value_lines + + +class CIFBlock(_Component, MutableMapping): + """ + This class represents a block in a :class:`CIFFile`. + + Categories can be accessed and modified like a dictionary. + The values are :class:`CIFCategory` objects. + + Parameters + ---------- + categories : dict, optional + The categories of the block. + The keys are the category names and the values are the + :class:`CIFCategory` objects. + By default, an empty block is created. + + Notes + ----- + The category names do not include the leading underscore character. + This character is automatically added when the category is + serialized. + + Examples + -------- + + >>> # Add category on creation + >>> block = CIFBlock({"foo": CIFCategory({"some_column": 1})}) + >>> # Add category later on + >>> block["bar"] = CIFCategory({"another_column": [2, 3]}) + >>> # Access a column + >>> print(block["bar"]["another_column"].as_array()) + ['2' '3'] + >>> print(block.serialize()) + _foo.some_column 1 + # + loop_ + _bar.another_column + 2 + 3 + # + """ + + def __init__(self, categories=None): + if categories is None: + categories = {} + self._categories = categories + + @staticmethod + def subcomponent_class(): + return CIFCategory + + @staticmethod + def supercomponent_class(): + return CIFFile + + @staticmethod + def deserialize(text): + lines = text.splitlines() + current_category_name = None + category_starts = [] + category_names = [] + for i, line in enumerate(lines): + if not _is_empty(line): + is_loop_in_line = _is_loop_start(line) + category_name_in_line = _parse_category_name(line) + if is_loop_in_line or ( + category_name_in_line != current_category_name + and category_name_in_line is not None + ): + # Track the new category + if is_loop_in_line: + # In case of lines with "loop_" the category is + # in the next line + category_name_in_line = _parse_category_name( + lines[i + 1] + ) + current_category_name = category_name_in_line + category_starts.append(i) + category_names.append(current_category_name) + return CIFBlock(_create_element_dict( + lines, category_names, category_starts + )) + + def serialize(self): + text_blocks = [] + for category_name, category in self._categories.items(): + if isinstance(category, str): + # Category is already stored as lines + text_blocks.append(category) + else: + try: + category.name = category_name + text_blocks.append(category.serialize()) + except: + raise SerializationError( + f"Failed to serialize category '{category_name}'" + ) + # A comment line is set after each category + text_blocks.append("#\n") + return "".join(text_blocks) + + def __getitem__(self, key): + category = self._categories[key] + if isinstance(category, str): + # Element is stored in serialized form + # -> must be deserialized first + try: + # Special optimization for "atom_site": + # Even if the values are quote protected, + # no whitespace is expected in escaped values + # Therefore slow shlex.split() call is not necessary + if key == "atom_site": + expect_whitespace = False + else: + expect_whitespace = True + category = CIFCategory.deserialize(category, expect_whitespace) + except: + raise DeserializationError( + f"Failed to deserialize category '{key}'" + ) + # Update with deserialized object + self._categories[key] = category + return category + + def __setitem__(self, key, category): + if not isinstance(category, CIFCategory): + raise TypeError( + f"Expected 'CIFCategory', but got '{type(category).__name__}'" + ) + category.name = key + self._categories[key] = category + + def __delitem__(self, key): + del self._categories[key] + + def __iter__(self): + return iter(self._categories) + + def __len__(self): + return len(self._categories) + + def __eq__(self, other): + if not isinstance(other, type(self)): + return False + if set(self.keys()) != set(other.keys()): + return False + for cat_name in self.keys(): + if self[cat_name] != other[cat_name]: + return False + return True + + +class CIFFile(_Component, File, MutableMapping): + """ + This class represents a CIF file. + + The categories of the file can be accessed and modified like a + dictionary. + The values are :class:`CIFBlock` objects. + + To parse or write a structure from/to a :class:`CIFFile` object, + use the high-level :func:`get_structure()` or + :func:`set_structure()` function respectively. + + Notes + ----- + The content of CIF files are lazily deserialized: + When reading the file only the line positions of all blocks are + indexed. + The time consuming deserialization of a block/category is only + performed when accessed. + The deserialized :class:`CIFBlock`/:class:`CIFCategory` objects + are cached for subsequent accesses. + + Attributes + ---------- + block : CIFBlock + The sole block of the file. + If the file contains multiple blocks, an exception is raised. + + Examples + -------- + Read a CIF file and access its content: + + >>> import os.path + >>> file = CIFFile.read(os.path.join(path_to_structures, "1l2y.cif")) + >>> print(file["1L2Y"]["citation_author"]["name"].as_array()) + ['Neidigh, J.W.' 'Fesinmeyer, R.M.' 'Andersen, N.H.'] + >>> # Access the only block in the file + >>> print(file.block["entity"]["pdbx_description"].as_item()) + TC5b + + Create a CIF file and write it to disk: + + >>> category = CIFCategory( + ... {"some_column": "some_value", "another_column": "another_value"} + ... ) + >>> block = CIFBlock({"some_category": category, "another_category": category}) + >>> file = CIFFile({"some_block": block, "another_block": block}) + >>> print(file.serialize()) + data_some_block + # + _some_category.some_column some_value + _some_category.another_column another_value + # + _another_category.some_column some_value + _another_category.another_column another_value + # + data_another_block + # + _some_category.some_column some_value + _some_category.another_column another_value + # + _another_category.some_column some_value + _another_category.another_column another_value + # + >>> file.write(os.path.join(path_to_directory, "some_file.cif")) + """ + + def __init__(self, blocks=None): + if blocks is None: + blocks = {} + self._blocks = blocks + + @property + def lines(self): + return "\n".join(self.serialize()) + + @property + def block(self): + if len(self) != 1: + raise ValueError("There are multiple blocks in the file") + return self[next(iter(self))] + + @staticmethod + def subcomponent_class(): + return CIFBlock + + @staticmethod + def supercomponent_class(): + return None + + @staticmethod + def deserialize(text): + lines = text.splitlines() + block_starts = [] + block_names = [] + for i, line in enumerate(lines): + if not _is_empty(line): + data_block_name = _parse_data_block_name(line) + if data_block_name is not None: + block_starts.append(i) + block_names.append(data_block_name) + return CIFFile(_create_element_dict(lines, block_names, block_starts)) + + def serialize(self): + text_blocks = [] + for block_name, block in self._blocks.items(): + text_blocks.append("data_" + block_name + "\n") + # A comment line is set after the block indicator + text_blocks.append("#\n") + if isinstance(block, str): + # Block is already stored as text + text_blocks.append(block) + else: + try: + text_blocks.append(block.serialize()) + except: + raise SerializationError( + f"Failed to serialize block '{block_name}'" + ) + # Enforce terminal line break + text_blocks.append("") + return "".join(text_blocks) + + @classmethod + def read(cls, file): + """ + Read a CIF file. + + Parameters + ---------- + file : file-like object or str + The file to be read. + Alternatively a file path can be supplied. + + Returns + ------- + file_object : CIFFile + The parsed file. + """ + # File name + if is_open_compatible(file): + with open(file, "r") as f: + text = f.read() + # File object + else: + if not is_text(file): + raise TypeError("A file opened in 'text' mode is required") + text = file.read() + return CIFFile.deserialize(text) + + def write(self, file): + """ + Write the contents of this object into a CIF file. + + Parameters + ---------- + file : file-like object or str + The file to be written to. + Alternatively a file path can be supplied. + """ + if is_open_compatible(file): + with open(file, "w") as f: + f.write(self.serialize()) + else: + if not is_text(file): + raise TypeError("A file opened in 'text' mode is required") + file.write(self.serialize()) + + def __getitem__(self, key): + block = self._blocks[key] + if isinstance(block, str): + # Element is stored in serialized form + # -> must be deserialized first + try: + block = CIFBlock.deserialize(block) + except: + raise DeserializationError( + f"Failed to deserialize block '{key}'" + ) + # Update with deserialized object + self._blocks[key] = block + return block + + def __setitem__(self, key, block): + if not isinstance(block, CIFBlock): + raise TypeError( + f"Expected 'CIFBlock', but got '{type(block).__name__}'" + ) + self._blocks[key] = block + + def __delitem__(self, key): + del self._blocks[key] + + def __iter__(self): + return iter(self._blocks) + + def __len__(self): + return len(self._blocks) + + def __eq__(self, other): + if not isinstance(other, type(self)): + return False + if set(self.keys()) != set(other.keys()): + return False + for block_name in self.keys(): + if self[block_name] != other[block_name]: + return False + return True + + +def _is_empty(line): + return len(line.strip()) == 0 or line[0] == "#" + + +def _create_element_dict(lines, element_names, element_starts): + """ + Create a dict mapping the `element_names` to the corresponding + `lines`, which are located between ``element_starts[i]`` and + ``element_starts[i+1]``. + """ + # Add exclusive stop to indices for easier slicing + element_starts.append(len(lines)) + # Lazy deserialization + # -> keep as text for now and deserialize later if needed + return { + element_name: "\n".join(lines[element_starts[i] : element_starts[i+1]]) + for i, element_name in enumerate(element_names) + } + + +def _parse_data_block_name(line): + """ + If the line defines a data block, return this name. + Return ``None`` otherwise. + """ + if line.startswith("data_"): + return line[5:] + else: + return None + + +def _parse_category_name(line): + """ + If the line defines a category, return this name. + Return ``None`` otherwise. + """ + if line[0] != "_": + return None + else: + return line[1 : line.find(".")] + + +def _is_loop_start(line): + """ + Return whether the line starts a looped category. + """ + return line.startswith("loop_") + + +def _to_single(lines, is_looped): + """ + Convert multiline values into singleline values + (in terms of 'lines' list elements). + Linebreaks are preserved. + """ + processed_lines = [None] * len(lines) + in_i = 0 + out_i = 0 + while in_i < len(lines): + if lines[in_i][0] == ";": + # Multiline value + multi_line_str = lines[in_i][1:] + j = in_i + 1 + while lines[j] != ";": + # Preserve linebreaks + multi_line_str += "\n" + lines[j] + j += 1 + if is_looped: + # Create a line for the multiline string only + processed_lines[out_i] = shlex.quote(multi_line_str) + out_i += 1 + else: + # Append multiline string to previous line + processed_lines[out_i - 1] += " " + shlex.quote(multi_line_str) + in_i = j + 1 + + elif not is_looped and lines[in_i][0] in ["'", '"']: + # Singleline value in the line after the corresponding key + processed_lines[out_i - 1] += " " + lines[in_i] + in_i += 1 + + else: + # Normal singleline value in the same row as the key + processed_lines[out_i] = lines[in_i] + in_i += 1 + out_i += 1 + + return [line for line in processed_lines if line is not None] + + +def _quote(value): + """ + A less secure but much quicker version of ``shlex.quote()``. + """ + if len(value) == 0: + return "''" + elif value[0] == "_": + return "'" + value + "'" + elif "'" in value: + return '"' + value + '"' + elif '"' in value: + return "'" + value + "'" + elif " " in value: + return "'" + value + "'" + elif "\t" in value: + return "'" + value + "'" + else: + return value + + +def _multiline(value): + """ + Convert a string containing linebreaks into CIF-compatible + multiline string. + """ + if "\n" in value: + return "\n;" + value + "\n;\n" + return value + + +def _arrayfy(data): + if not isinstance(data, (Sequence, np.ndarray)) or isinstance(data, str): + data = [data] + return np.asarray(data) diff --git a/src/biotite/structure/io/pdbx/component.py b/src/biotite/structure/io/pdbx/component.py new file mode 100644 index 000000000..2ee155491 --- /dev/null +++ b/src/biotite/structure/io/pdbx/component.py @@ -0,0 +1,237 @@ +# This source code is part of the Biotite package and is distributed +# under the 3-Clause BSD License. Please see 'LICENSE.rst' for further +# information. + +""" +This module contains internally abstract classes for representing parts +of CIF/BinaryCIF files, such as categories and columns. +""" + +__name__ = "biotite.structure.io.pdbx" +__author__ = "Patrick Kunzmann" +__all__ = ["MaskValue"] + +from enum import IntEnum +from abc import ABCMeta, abstractmethod +from collections.abc import MutableMapping +from .error import SerializationError, DeserializationError + + +class MaskValue(IntEnum): + """ + This enum type represents the possible values of a mask array. + + - `PRESENT` : A value is present. + - `INAPPLICABLE` : For this row no value is applicable or + inappropriate (``.`` in *CIF*). + In some cases it may also refer to a default value for the + respective column. + - `MISSING` : For this row the value is missing or unknown + (``?`` in *CIF*). + """ + PRESENT = 0 + INAPPLICABLE = 1 + MISSING = 2 + + +class _Component(metaclass=ABCMeta): + """ + Base class for all components in a CIF/BinaryCIF file. + """ + + @staticmethod + def subcomponent_class(): + """ + Get the class of the components that are stored in this component. + + Returns + ------- + subcomponent_class : type + The class of the subcomponent. + If this component already represents the lowest level, i.e. + it does not contain subcomponents, ``None`` is + returned. + """ + return None + + @staticmethod + def supercomponent_class(): + """ + Get the class of the component that contains this component. + + Returns + ------- + supercomponent_class : type + The class of the supercomponent. + If this component present already the highest level, i.e. + it is not contained in another component, ``None`` is + returned. + """ + return None + + @staticmethod + @abstractmethod + def deserialize(content): + """ + Create this component by deserializing the given content. + + Parameters + ---------- + content : str or dict + The content to be deserialized. + The type of this parameter depends on the file format. + In case of *CIF* files, this is the text of the lines + that represent this component. + In case of *BinaryCIF* files, this is a dictionary + parsed from the *MessagePack* data. + """ + raise NotImplementedError() + + @abstractmethod + def serialize(self): + """ + Convert this component into a Python object that can be written + to a file. + + Returns + ------- + content : str or dict + The content to be serialized. + The type of this return value depends on the file format. + In case of *CIF* files, this is the text of the lines + that represent this component. + In case of *BinaryCIF* files, this is a dictionary + that can be encoded into *MessagePack*. + """ + raise NotImplementedError() + + +class _HierarchicalContainer(_Component, MutableMapping, + metaclass=ABCMeta): + """ + A container for hierarchical data in BinaryCIF files. + For example, the file contains multiple blocks, each block contains + multiple categories and each category contains multiple columns. + + It uses lazy deserialization: + A component is only deserialized from the serialized data, if it + is accessed. + The deserialized component is then cached in the container. + """ + + def __init__(self, elements=None): + if elements is None: + elements = {} + self._elements = elements + + @staticmethod + def _deserialize_elements(content, take_key_from): + """ + Lazily deserialize the elements of this container. + + Parameters + ---------- + content : dict + The serialized content describing the elements for this + container. + take_key_from : str + The key in each element of `content`, whose value is used as + the key for the respective element. + + Returns + ------- + elements : dict + The elements that should be stored in this container. + This return value can be given to the constructor. + """ + elements = {} + for serialized_element in content: + key = serialized_element[take_key_from] + # Lazy deserialization + # -> keep serialized for now and deserialize later if needed + elements[key] = serialized_element + return elements + + def _serialize_elements(self, store_key_in=None): + """ + Serialize the elements that are stored in this container. + + Each element that is still serialized (due to lazy + deserialization), is kept as it is. + + Parameters + ---------- + store_key_in: str, optional + If given, the key of each element is stored as value in the + serialized element. + This is basically the reverse operation of `take_key_from` in + :meth:`_deserialize_elements()`. + """ + serialized_elements = [] + for key, element in self._elements.items(): + if isinstance(element, self.subcomponent_class()): + try: + serialized_element = element.serialize() + except: + raise SerializationError( + f"Failed to serialize element '{key}'" + ) + else: + # Element is already stored in serialized form + serialized_element = element + if store_key_in is not None: + serialized_element[store_key_in] = key + serialized_elements.append(serialized_element) + return serialized_elements + + def __getitem__(self, key): + element = self._elements[key] + if not isinstance(element, self.subcomponent_class()): + # Element is stored in serialized form + # -> must be deserialized first + try: + element = self.subcomponent_class().deserialize(element) + except: + raise DeserializationError( + f"Failed to deserialize element '{key}'" + ) + # Update container with deserialized object + self._elements[key] = element + return element + + def __setitem__(self, key, element): + if isinstance(element, self.subcomponent_class()): + pass + elif isinstance(element, _HierarchicalContainer): + # A common mistake may be to use the wrong container type + raise TypeError( + f"Expected '{self.subcomponent_class().__name__}', " + f"but got '{type(element).__name__}'" + ) + else: + try: + element = self.subcomponent_class().deserialize(element) + except: + raise DeserializationError( + f"Failed to deserialize given value" + ) + self._elements[key] = element + + def __delitem__(self, key): + del self._elements[key] + + def __iter__(self): + return iter(self._elements) + + def __len__(self): + return len(self._elements) + + def __eq__(self, other): + if not isinstance(other, type(self)): + return False + if set(self.keys()) != set(other.keys()): + return False + for key in self.keys(): + if self[key] != other[key]: + return False + return True diff --git a/src/biotite/structure/io/pdbx/convert.py b/src/biotite/structure/io/pdbx/convert.py index 3c3a09be3..bb661246d 100644 --- a/src/biotite/structure/io/pdbx/convert.py +++ b/src/biotite/structure/io/pdbx/convert.py @@ -17,7 +17,6 @@ import itertools import warnings -from collections import OrderedDict import numpy as np from ....file import InvalidFileError from ....sequence.seqtypes import NucleotideSequence, ProteinSequence @@ -28,6 +27,11 @@ from ...residues import get_residue_count from ...error import BadStructureError from ...util import matrix_rotate +from .legacy import PDBxFile +from .component import MaskValue +from .cif import CIFFile, CIFBlock +from .bcif import BinaryCIFFile, BinaryCIFBlock, BinaryCIFColumn +from .encoding import StringArrayEncoding # Map 'chem_comp_bond' bond orders to 'BondType'... @@ -74,11 +78,14 @@ def get_sequence(pdbx_file, data_block=None): Parameters ---------- - pdbx_file : PDBxFile + pdbx_file : CIFFile or CIFBlock or BinaryCIFFile or BinaryCIFBlock The file object. - data_block : string, optional - The name of the data block. Default is the first - (and most times only) data block of the file. + data_block : str, optional + The name of the data block. + Default is the first (and most times only) data block of the + file. + If the data block object is passed directly to `pdbx_file`, + this parameter is ignored. Returns ------- @@ -86,39 +93,43 @@ def get_sequence(pdbx_file, data_block=None): The protein and nucleotide sequences for each entity (equivalent to chains in most cases). """ - poly_dict = pdbx_file.get_category("entity_poly", data_block) - seq_string = poly_dict["pdbx_seq_one_letter_code_can"] - seq_type = poly_dict["type"] + block = _get_block(pdbx_file, data_block) + + poly_category= block["entity_poly"] + seq_string = poly_category["pdbx_seq_one_letter_code_can"].as_array(str) + seq_type = poly_category["type"].as_array(str) sequences = [] - if isinstance(seq_string, np.ndarray): - for string, stype in zip(seq_string, seq_type): - sequence = _convert_string_to_sequence(string, stype) - if sequence is not None: - sequences.append(sequence) - else: - sequences.append(_convert_string_to_sequence(seq_string, seq_type)) + for string, stype in zip(seq_string, seq_type): + sequence = _convert_string_to_sequence(string, stype) + if sequence is not None: + sequences.append(sequence) return sequences -def get_model_count(file, data_block=None): +def get_model_count(pdbx_file, data_block=None): """ Get the number of models contained in a :class:`PDBxFile`. Parameters ---------- - file : PDBxFile + pdbx_file : CIFFile or CIFBlock or BinaryCIFFile or BinaryCIFBlock The file object. data_block : str, optional - The name of the data block. Default is the first - (and most times only) data block of the file. + The name of the data block. + Default is the first (and most times only) data block of the + file. + If the data block object is passed directly to `pdbx_file`, + this parameter is ignored. Returns ------- model_count : int The number of models. """ - atom_site_dict = file.get_category("atom_site", data_block) - return len(_get_model_starts(atom_site_dict["pdbx_PDB_model_num"])) + block = _get_block(pdbx_file, data_block) + return len(_get_model_starts( + block["atom_site"]["pdbx_PDB_model_num"].as_array(np.int32) + )) def get_structure(pdbx_file, model=None, data_block=None, altloc="first", @@ -129,7 +140,7 @@ def get_structure(pdbx_file, model=None, data_block=None, altloc="first", Parameters ---------- - pdbx_file : PDBxFile + pdbx_file : CIFFile or CIFBlock or BinaryCIFFile or BinaryCIFBlock The file object. model : int, optional If this parameter is given, the function will return an @@ -141,8 +152,11 @@ def get_structure(pdbx_file, model=None, data_block=None, altloc="first", containing all models will be returned, even if the structure contains only one model. data_block : str, optional - The name of the data block. Default is the first - (and most times only) data block of the file. + The name of the data block. + Default is the first (and most times only) data block of the + file. + If the data block object is passed directly to `pdbx_file`, + this parameter is ignored. altloc : {'first', 'occupancy', 'all'} This parameter defines how *altloc* IDs are handled: - ``'first'`` - Use atoms that have the first *altloc* ID @@ -186,31 +200,35 @@ def get_structure(pdbx_file, model=None, data_block=None, altloc="first", -------- >>> import os.path - >>> file = PDBxFile.read(os.path.join(path_to_structures, "1l2y.cif")) + >>> file = CIFFile.read(os.path.join(path_to_structures, "1l2y.cif")) >>> arr = get_structure(file, model=1) >>> print(len(arr)) 304 """ - extra_fields = [] if extra_fields is None else extra_fields + block = _get_block(pdbx_file, data_block) + + extra_fields = set() if extra_fields is None else set(extra_fields) - atom_site_dict = pdbx_file.get_category("atom_site", data_block) - if atom_site_dict is None: + atom_site = block.get("atom_site") + if atom_site is None: raise InvalidFileError("Missing 'atom_site' category in file") - - models = atom_site_dict["pdbx_PDB_model_num"] + + models = atom_site["pdbx_PDB_model_num"].as_array(np.int32) model_starts = _get_model_starts(models) model_count = len(model_starts) atom_count = len(models) if model is None: # For a stack, the annotations are derived from the first model - model_dict = _get_model_dict(atom_site_dict, model_starts, 1) + model_atom_site = _filter_model(atom_site, model_starts, 1) # Any field of the category would work here to get the length - model_length = len(model_dict["group_PDB"]) + model_length = model_atom_site.row_count stack = AtomArrayStack(model_count, model_length) - _fill_annotations(stack, model_dict, extra_fields, use_author_fields) + _fill_annotations( + stack, model_atom_site, extra_fields, use_author_fields + ) # Check if each model has the same amount of atoms # If not, raise exception @@ -221,22 +239,16 @@ def get_structure(pdbx_file, model=None, data_block=None, altloc="first", "instead" ) - stack.coord = np.zeros( - (model_count, model_length, 3), dtype=np.float32 - ) - stack.coord[:, :, 0] = atom_site_dict["Cartn_x"].reshape( - (model_count, model_length) - ) - stack.coord[:, :, 1] = atom_site_dict["Cartn_y"].reshape( - (model_count, model_length) - ) - stack.coord[:, :, 2] = atom_site_dict["Cartn_z"].reshape( - (model_count, model_length) - ) + stack.coord[:, :, 0] = atom_site["Cartn_x"].as_array(np.float32) \ + .reshape((model_count, model_length)) + stack.coord[:, :, 1] = atom_site["Cartn_y"].as_array(np.float32) \ + .reshape((model_count, model_length)) + stack.coord[:, :, 2] = atom_site["Cartn_z"].as_array(np.float32) \ + .reshape((model_count, model_length)) - stack = _filter_altloc(stack, model_dict, altloc) + stack = _filter_altloc(stack, model_atom_site, altloc) - box = _get_box(pdbx_file, data_block) + box = _get_box(block) if box is not None: # Duplicate same box for each model stack.box = np.repeat(box[np.newaxis, ...], model_count, axis=0) @@ -254,169 +266,155 @@ def get_structure(pdbx_file, model=None, data_block=None, altloc="first", f"the given model {model} does not exist" ) - model_dict = _get_model_dict(atom_site_dict, model_starts, model) + model_atom_site = _filter_model(atom_site, model_starts, model) # Any field of the category would work here to get the length - model_length = len(model_dict["group_PDB"]) + model_length = model_atom_site.row_count array = AtomArray(model_length) - _fill_annotations(array, model_dict, extra_fields, use_author_fields) - - # Append exclusive stop - model_starts = np.append( - model_starts, [len(atom_site_dict["group_PDB"])] - ) - # Indexing starts at 0, but model number starts at 1 - model_index = model - 1 - start, stop = model_starts[model_index], model_starts[model_index + 1] - array.coord = np.zeros((model_length, 3), dtype=np.float32) - array.coord[:, 0] = atom_site_dict["Cartn_x"][start:stop].astype( - np.float32 - ) - array.coord[:, 1] = atom_site_dict["Cartn_y"][start:stop].astype( - np.float32 - ) - array.coord[:, 2] = atom_site_dict["Cartn_z"][start:stop].astype( - np.float32 + _fill_annotations( + array, model_atom_site, extra_fields, use_author_fields ) - array = _filter_altloc(array, model_dict, altloc) + array.coord[:, 0] = model_atom_site["Cartn_x"].as_array(np.float32) + array.coord[:, 1] = model_atom_site["Cartn_y"].as_array(np.float32) + array.coord[:, 2] = model_atom_site["Cartn_z"].as_array(np.float32) - array.box = _get_box(pdbx_file, data_block) + array = _filter_altloc(array, model_atom_site, altloc) + + array.box = _get_box(block) return array -def _fill_annotations(array, model_dict, extra_fields, use_author_fields): - """Fill atom_site annotations in atom array or atom array stack. +def _get_block(pdbx_component, block_name): + if isinstance(pdbx_component, PDBxFile): + # The deprecated 'PDBxFile' is a thin wrapper around 'CIFFile' + pdbx_component = pdbx_component.cif_file + + if not isinstance(pdbx_component, (CIFBlock, BinaryCIFBlock)): + # Determine block + if block_name is None: + return pdbx_component.block + else: + return pdbx_component[block_name] + else: + return pdbx_component - Parameters - ---------- - array : AtomArray or AtomArrayStack - Atom array or stack which will be annotated. - model_dict : dict(str, ndarray) - ``atom_site`` dictionary with values for one model. - extra_fields : list of str - Entry names, that are additionally added as annotation arrays. - use_author_fields : bool - Define if alternate fields prefixed with ``auth_`` should be used - instead of ``label_``. - """ - def get_or_fallback_from_dict(input_dict, key, fallback_key, - dict_name="input"): +def _get_or_fallback(category, key, fallback_key, cat_name="input"): """ - Return value related to key in input dict if it exists, - otherwise try to get the value related to fallback key.""" - if key not in input_dict: + Return column related to key in category if it exists, + otherwise try to get the column related to fallback key. + """ + if key not in category: warnings.warn( - f"Attribute '{key}' not found within '{dict_name}' category. " + f"Attribute '{key}' not found within '{cat_name}' category. " f"The fallback attribute '{fallback_key}' will be used instead", UserWarning ) try: - return input_dict[fallback_key] + return category[fallback_key] except KeyError as key_exc: raise InvalidFileError( f"Fallback attribute '{fallback_key}' not found in " "'{dict_name}' category" ) from key_exc - return input_dict[key] - - def get_annotation_from_model( - model_dict, - annotation_name, - annotation_fallback=None, - as_type=None, - formatter=None, - ): - """Get and format annotation array from model dictionary.""" - array = ( - get_or_fallback_from_dict( - model_dict, annotation_name, annotation_fallback, - dict_name="atom_site" - ) - if annotation_fallback is not None - else model_dict[annotation_name] - ) - if as_type is not None: - array = array.astype(as_type) - return formatter(array) if formatter is not None else array + return category[key] + + +def _fill_annotations(array, atom_site, extra_fields, use_author_fields): + """Fill atom_site annotations in atom array or atom array stack. + + Parameters + ---------- + array : AtomArray or AtomArrayStack + Atom array or stack which will be annotated. + atom_site : CIFCategory or BinaryCIFCategory + ``atom_site`` category with values for one model. + extra_fields : list of str + Entry names, that are additionally added as annotation arrays. + use_author_fields : bool + Define if alternate fields prefixed with ``auth_`` should be used + instead of ``label_``. + """ prefix, alt_prefix = ( ("auth", "label") if use_author_fields else ("label", "auth") ) - annotation_data = { - "chain_id": (f"{prefix}_asym_id", f"{alt_prefix}_asym_id", "U4", None), - "res_id": ( - f"{prefix}_seq_id", - f"{alt_prefix}_seq_id", - None, - lambda annot: np.array( - [-1 if elt in [".", "?"] else int(elt) for elt in annot] - ), - ), - "ins_code": ( - "pdbx_PDB_ins_code", - None, - "U1", - lambda annot: np.array( - ["" if elt in [".", "?"] else elt for elt in annot] - ), - ), - "res_name": (f"{prefix}_comp_id", f"{alt_prefix}_comp_id", "U5", None), - "hetero": ("group_PDB", None, None, lambda annot: annot == "HETATM"), - "atom_name": ( - f"{prefix}_atom_id", - f"{alt_prefix}_atom_id", - "U6", - None, - ), - "element": ("type_symbol", None, "U2", None), - "atom_id": ("id", None, int, None), - "b_factor": ("B_iso_or_equiv", None, float, None), - "occupancy": ("occupancy", None, float, None), - "charge": ( - "pdbx_formal_charge", - None, - None, - lambda annot: np.array( - [ - 0 if charge in ["?", "."] else int(charge) - for charge in annot - ], - dtype=int, - ), - ), - } - - mandatory_annotations = [ + array.set_annotation( "chain_id", + _get_or_fallback( + atom_site, f"{prefix}_asym_id", f"{alt_prefix}_asym_id" + ).as_array("U4") + ) + array.set_annotation( "res_id", + _get_or_fallback( + atom_site, f"{prefix}_seq_id", f"{alt_prefix}_seq_id" + ).as_array(int, -1) + ) + array.set_annotation( "ins_code", + atom_site["pdbx_PDB_ins_code"].as_array("U1", "") + ) + array.set_annotation( "res_name", + _get_or_fallback( + atom_site, f"{prefix}_comp_id", f"{alt_prefix}_comp_id" + ).as_array("U5") + ) + array.set_annotation( "hetero", + atom_site["group_PDB"].as_array(str) == "HETATM" + ) + array.set_annotation( "atom_name", + _get_or_fallback( + atom_site, f"{prefix}_atom_id", f"{alt_prefix}_atom_id" + ).as_array("U6") + ) + array.set_annotation( "element", - ] + atom_site["type_symbol"].as_array("U2") + ) - # Iterate over mandatory annotations and given extra_fields - for annotation_name in mandatory_annotations + extra_fields: + if "atom_id" in extra_fields: array.set_annotation( - annotation_name, - get_annotation_from_model( - model_dict, *annotation_data[annotation_name] - ) - if annotation_name in annotation_data - else get_annotation_from_model( - model_dict, annotation_name, as_type=str - ), + "atom_id", + atom_site["id"].as_array(int) + ) + extra_fields.remove("atom_id") + if "b_factor" in extra_fields: + array.set_annotation( + "b_factor", + atom_site["B_iso_or_equiv"].as_array(float) + ) + extra_fields.remove("b_factor") + if "occupancy" in extra_fields: + array.set_annotation( + "occupancy", + atom_site["occupancy"].as_array(float) + ) + extra_fields.remove("occupancy") + if "charge" in extra_fields: + array.set_annotation( + "charge", + atom_site["pdbx_formal_charge"].as_array(int, 0) ) + extra_fields.remove("charge") + # Handle all remaining custom fields + for field in extra_fields: + array.set_annotation( + field, + atom_site[field].as_array(str) + ) -def _filter_altloc(array, model_dict, altloc): - altloc_ids = model_dict.get("label_alt_id") - occupancy = model_dict.get("occupancy") + +def _filter_altloc(array, atom_site, altloc): + altloc_ids = atom_site.get("label_alt_id") + occupancy = atom_site.get("occupancy") # Filter altloc IDs and return if altloc_ids is None: @@ -425,14 +423,14 @@ def _filter_altloc(array, model_dict, altloc): return array[ ..., filter_highest_occupancy_altloc( - array, altloc_ids, occupancy.astype(float) + array, altloc_ids.as_array(str), occupancy.as_array(float) ), ] # 'first' is also fallback if file has no occupancy information elif altloc == "first": - return array[..., filter_first_altloc(array, altloc_ids)] + return array[..., filter_first_altloc(array, altloc_ids.as_array(str))] elif altloc == "all": - array.set_annotation("altloc_id", altloc_ids) + array.set_annotation("altloc_id", altloc_ids.as_array(str)) return array else: raise ValueError(f"'{altloc}' is not a valid 'altloc' option") @@ -443,49 +441,55 @@ def _get_model_starts(model_array): Get the start index for each model in the arrays of the ``atom_site`` category. """ - models, indices = np.unique(model_array, return_index=True) + _, indices = np.unique(model_array, return_index=True) indices.sort() return indices -def _get_model_dict(atom_site_dict, model_starts, model): +def _filter_model(atom_site, model_starts, model): """ - Reduce the ``atom_site`` dictionary to the values for the given + Reduce the ``atom_site`` category to the values for the given model. """ + Category = type(atom_site) + Column = Category.subcomponent_class() + Data = Column.subcomponent_class() + # Append exclusive stop model_starts = np.append( - model_starts, [len(atom_site_dict["pdbx_PDB_model_num"])] + model_starts, [atom_site.row_count] ) - model_dict = {} # Indexing starts at 0, but model number starts at 1 model_index = model - 1 - for key in atom_site_dict.keys(): - model_dict[key] = atom_site_dict[key][ - model_starts[model_index] : model_starts[model_index + 1] - ] - return model_dict + index = slice(model_starts[model_index], model_starts[model_index + 1]) + return Category({ + key: Column( + Data(column.data.array[index]), + ( + Data(column.mask.array[index]) + if column.mask is not None else None + ) + ) + for key, column in atom_site.items() + }) -def _get_box(pdbx_file, data_block): - if data_block is None: - cell_dict = pdbx_file.get("cell") - else: - cell_dict = pdbx_file.get((data_block, "cell")) - if cell_dict is None: +def _get_box(block): + cell = block.get("cell") + if cell is None: return None try: len_a, len_b, len_c = [ - float(cell_dict[length]) + float(cell[length].as_item()) for length in ["length_a", "length_b", "length_c"] ] + alpha, beta, gamma = [ + np.deg2rad(float(cell[angle].as_item())) + for angle in ["angle_alpha", "angle_beta", "angle_gamma"] + ] except ValueError: # 'cell_dict' has no proper unit cell values, e.g. '?' return None - alpha, beta, gamma = [ - np.deg2rad(float(cell_dict[angle])) - for angle in ["angle_alpha", "angle_beta", "angle_gamma"] - ] return vectors_from_unitcell(len_a, len_b, len_c, alpha, beta, gamma) @@ -503,60 +507,70 @@ def set_structure(pdbx_file, array, data_block=None): Parameters ---------- - pdbx_file : PDBxFile + pdbx_file : CIFFile or CIFBlock or BinaryCIFFile or BinaryCIFBlock The file object. array : AtomArray or AtomArrayStack The structure to be written. If a stack is given, each array in the stack will be in a separate model. data_block : str, optional - The name of the data block. Default is the first - (and most times only) data block of the file. + The name of the data block. + Default is the first (and most times only) data block of the + file. + If the data block object is passed directly to `pdbx_file`, + this parameter is ignored. + If the file is empty, a new data will be created. + Examples -------- >>> import os.path - >>> file = PDBxFile() - >>> set_structure(file, atom_array, data_block="structure") + >>> file = CIFFile() + >>> set_structure(file, atom_array) >>> file.write(os.path.join(path_to_directory, "structure.cif")) """ + block = _get_or_create_block(pdbx_file, data_block) + Category = block.subcomponent_class() + Column = Category.subcomponent_class() + # Fill PDBx columns from information # in structures' attribute arrays as good as possible - # Use OrderedDict in order to ensure the usually used column order. - atom_site_dict = OrderedDict() - # Save list of annotation categories for checks, - # if an optional category exists - annot_categories = array.get_annotation_categories() - atom_site_dict["group_PDB"] = np.array( - ["ATOM" if e == False else "HETATM" for e in array.hetero] + atom_site = Category() + atom_site["group_PDB"] = np.where( + array.hetero, "HETATM", "ATOM" + ) + atom_site["type_symbol"] = np.copy(array.element) + atom_site["label_atom_id"] = np.copy(array.atom_name) + atom_site["label_alt_id"] = Column( + # AtomArrays do not store altloc atoms + np.full(array.array_length(), "."), + np.full(array.array_length(), MaskValue.INAPPLICABLE), + ) + atom_site["label_comp_id"] = np.copy(array.res_name) + atom_site["label_asym_id"] = np.copy(array.chain_id) + atom_site["label_entity_id"] = _determine_entity_id(array.chain_id) + atom_site["label_seq_id"] = np.copy(array.res_id) + atom_site["pdbx_PDB_ins_code"] = Column( + np.copy(array.ins_code), + np.where(array.ins_code == "", MaskValue.INAPPLICABLE, MaskValue.PRESENT) ) - atom_site_dict["type_symbol"] = np.copy(array.element) - atom_site_dict["label_atom_id"] = np.copy(array.atom_name) - atom_site_dict["label_alt_id"] = np.full(array.array_length(), ".") - atom_site_dict["label_comp_id"] = np.copy(array.res_name) - atom_site_dict["label_asym_id"] = np.copy(array.chain_id) - atom_site_dict["label_entity_id"] = _determine_entity_id(array.chain_id) - atom_site_dict["label_seq_id"] = np.array([str(e) for e in array.res_id]) - atom_site_dict["pdbx_PDB_ins_code"] = array.ins_code - atom_site_dict["auth_seq_id"] = atom_site_dict["label_seq_id"] - atom_site_dict["auth_comp_id"] = atom_site_dict["label_comp_id"] - atom_site_dict["auth_asym_id"] = atom_site_dict["label_asym_id"] - atom_site_dict["auth_atom_id"] = atom_site_dict["label_atom_id"] + atom_site["auth_seq_id"] = atom_site["label_seq_id"] + atom_site["auth_comp_id"] = atom_site["label_comp_id"] + atom_site["auth_asym_id"] = atom_site["label_asym_id"] + atom_site["auth_atom_id"] = atom_site["label_atom_id"] + annot_categories = array.get_annotation_categories() if "atom_id" in annot_categories: - atom_site_dict["id"] = array.atom_id.astype(str) + atom_site["id"] = np.copy(array.atom_id) if "b_factor" in annot_categories: - atom_site_dict["B_iso_or_equiv"] = np.array( - [f"{b:.2f}" for b in array.b_factor] - ) + atom_site["B_iso_or_equiv"] = np.copy(array.b_factor) if "occupancy" in annot_categories: - atom_site_dict["occupancy"] = np.array( - [f"{occ:.2f}" for occ in array.occupancy] - ) + atom_site["occupancy"] = np.copy(array.occupancy) if "charge" in annot_categories: - atom_site_dict["pdbx_formal_charge"] = np.array( - [f"{c:+d}" if c != 0 else "?" for c in array.charge] + atom_site["pdbx_formal_charge"] = Column( + np.array([f"{c:+d}" if c != 0 else "?" for c in array.charge]), + np.where(array.charge == 0, MaskValue.MISSING, MaskValue.PRESENT) ) # In case of a single model handle each coordinate @@ -566,42 +580,34 @@ def set_structure(pdbx_file, array, data_block=None): ): # 'ravel' flattens coord without copy # in case of stack with stack_depth = 1 - atom_site_dict["Cartn_x"] = np.array( - [f"{c:.3f}" for c in np.ravel(array.coord[..., 0])] - ) - atom_site_dict["Cartn_y"] = np.array( - [f"{c:.3f}" for c in np.ravel(array.coord[..., 1])] - ) - atom_site_dict["Cartn_z"] = np.array( - [f"{c:.3f}" for c in np.ravel(array.coord[..., 2])] - ) - atom_site_dict["pdbx_PDB_model_num"] = np.full( - array.array_length(), "1" + atom_site["Cartn_x"] = np.copy(np.ravel(array.coord[..., 0])) + atom_site["Cartn_y"] = np.copy(np.ravel(array.coord[..., 1])) + atom_site["Cartn_z"] = np.copy(np.ravel(array.coord[..., 2])) + atom_site["pdbx_PDB_model_num"] = np.ones( + array.array_length(), dtype=np.int32 ) # In case of multiple models repeat annotations # and use model specific coordinates elif type(array) == AtomArrayStack: - for key, value in atom_site_dict.items(): - atom_site_dict[key] = np.tile(value, reps=array.stack_depth()) + atom_site = _repeat(atom_site, array.stack_depth()) coord = np.reshape( array.coord, (array.stack_depth() * array.array_length(), 3) ) - atom_site_dict["Cartn_x"] = np.array([f"{c:.3f}" for c in coord[:, 0]]) - atom_site_dict["Cartn_y"] = np.array([f"{c:.3f}" for c in coord[:, 1]]) - atom_site_dict["Cartn_z"] = np.array([f"{c:.3f}" for c in coord[:, 2]]) - models = np.repeat( - np.arange(1, array.stack_depth() + 1).astype(str), + atom_site["Cartn_x"] = np.copy(coord[:, 0]) + atom_site["Cartn_y"] = np.copy(coord[:, 1]) + atom_site["Cartn_z"] = np.copy(coord[:, 2]) + atom_site["pdbx_PDB_model_num"] = np.repeat( + np.arange(1, array.stack_depth() + 1, dtype=np.int32), repeats=array.array_length(), ) - atom_site_dict["pdbx_PDB_model_num"] = models else: raise ValueError("Structure must be AtomArray or AtomArrayStack") if not "atom_id" in annot_categories: # Count from 1 - atom_site_dict["id"] = np.arange( - 1, len(atom_site_dict["group_PDB"]) + 1 - ).astype("U6") - pdbx_file.set_category("atom_site", atom_site_dict, data_block) + atom_site["id"] = np.arange( + 1, len(atom_site["group_PDB"]) + 1 + ) + block["atom_site"] = atom_site # Write box into file if array.box is not None: @@ -612,14 +618,38 @@ def set_structure(pdbx_file, array, data_block=None): else: box = array.box len_a, len_b, len_c, alpha, beta, gamma = unitcell_from_vectors(box) - cell_dict = OrderedDict() - cell_dict["length_a"] = "{:6.3f}".format(len_a) - cell_dict["length_b"] = "{:6.3f}".format(len_b) - cell_dict["length_c"] = "{:6.3f}".format(len_c) - cell_dict["angle_alpha"] = "{:5.3f}".format(np.rad2deg(alpha)) - cell_dict["angle_beta"] = "{:5.3f}".format(np.rad2deg(beta)) - cell_dict["angle_gamma"] = "{:5.3f}".format(np.rad2deg(gamma)) - pdbx_file.set_category("cell", cell_dict, data_block) + cell = Category() + cell["length_a"] = len_a + cell["length_b"] = len_b + cell["length_c"] = len_c + cell["angle_alpha"] = np.rad2deg(alpha) + cell["angle_beta"] = np.rad2deg(beta) + cell["angle_gamma"] = np.rad2deg(gamma) + block["cell"] = cell + + +def _get_or_create_block(pdbx_component, block_name): + if isinstance(pdbx_component, PDBxFile): + # The deprecated 'PDBxFile' is a thin wrapper around 'CIFFile' + pdbx_component = pdbx_component.cif_file + + Block = pdbx_component.subcomponent_class() + + if isinstance(pdbx_component, (CIFFile, BinaryCIFFile)): + if block_name is None: + if len(pdbx_component) > 0: + block_name = next(iter(pdbx_component.keys())) + else: + # File is empty -> invent a new block name + block_name = "structure" + + if block_name not in pdbx_component: + block = Block() + pdbx_component[block_name] = block + return pdbx_component[block_name] + else: + # Already a block + return pdbx_component def _determine_entity_id(chain_id): @@ -635,7 +665,30 @@ def _determine_entity_id(chain_id): id_translation[chain_id[i]] = id entity_id[i] = id_translation[chain_id[i]] id += 1 - return entity_id.astype(str) + return entity_id + + +def _repeat(category, repetitions): + Category = type(category) + Column = Category.subcomponent_class() + Data = Column.subcomponent_class() + + category_dict = {} + for key, column in category.items(): + if isinstance(column, BinaryCIFColumn): + data_encoding = column.data.encoding + # Optimization: The repeated string array has the same + # unique values, as the original string array + # -> Use same unique values (faster due to shorter array) + if isinstance(data_encoding[0], StringArrayEncoding): + data_encoding[0].strings = np.unique(column.data.array) + data = Data(np.tile(column.data.array, repetitions), data_encoding) + else: + data = Data(np.tile(column.data.array, repetitions)) + mask = Data(np.tile(column.mask.array, repetitions)) \ + if column.mask is not None else None + category_dict[key] = Column(data, mask) + return Category(category_dict) def get_component(pdbx_file, data_block=None, use_ideal_coord=True): @@ -646,26 +699,31 @@ def get_component(pdbx_file, data_block=None, use_ideal_coord=True): Parameters ---------- + pdbx_file : CIFFile or CIFBlock or BinaryCIFFile or BinaryCIFBlock + The file object. data_block : str, optional - The name of the data block. Default is the first - (and most times only) data block of the file. + The name of the data block. + Default is the first (and most times only) data block of the + file. + If the data block object is passed directly to `pdbx_file`, + this parameter is ignored. use_ideal_coord : bool, optional If true, the *ideal* coordinates are read from the file (``pdbx_model_Cartn__ideal`` fields), typically originating from computations. If set to false, alternative coordinates are read (``model_Cartn__`` fields). - + Returns ------- array : AtomArray The parsed chemical component. - + Examples -------- >>> import os.path - >>> file = PDBxFile.read( + >>> file = CIFFile.read( ... os.path.join(path_to_structures, "molecules", "TYR.cif") ... ) >>> comp = get_component(file) @@ -695,26 +753,22 @@ def get_component(pdbx_file, data_block=None, use_ideal_coord=True): HET 0 TYR HH H -0.123 -0.399 -5.059 HET 0 TYR HXT H -1.333 -0.030 4.784 """ - atom_dict = pdbx_file.get_category( - "chem_comp_atom", block=data_block, expect_looped=True - ) - if atom_dict is None: + block = _get_block(pdbx_file, data_block) + + try: + atom_category = block["chem_comp_atom"] + except KeyError: raise InvalidFileError("Missing 'chem_comp_atom' category in file") - bond_dict = pdbx_file.get_category( - "chem_comp_bond", block=data_block, expect_looped=True - ) - array = AtomArray(len(list(atom_dict.values())[0])) + array = AtomArray(atom_category.row_count) array.hetero[:] = True - array.res_name = atom_dict["comp_id"] - array.atom_name = atom_dict["atom_id"] - array.element = atom_dict["type_symbol"] + array.res_name = atom_category["comp_id"].as_array("U5") + array.atom_name = atom_category["atom_id"].as_array("U6") + array.element = atom_category["type_symbol"].as_array("U2") array.add_annotation("charge", int) - array.charge = np.array( - [int(c) if c != "?" else 0 for c in atom_dict["charge"]] - ) - + array.charge = atom_category["charge"].as_array(int, 0) + coord_fields = [f"pdbx_model_Cartn_{dim}_ideal" for dim in ("x", "y", "z")] alt_coord_fields = [f"model_Cartn_{dim}" for dim in ("x", "y", "z")] if not use_ideal_coord: @@ -722,7 +776,7 @@ def get_component(pdbx_file, data_block=None, use_ideal_coord=True): coord_fields, alt_coord_fields = alt_coord_fields, coord_fields try: for i, field in enumerate(coord_fields): - array.coord[:,i] = atom_dict[field] + array.coord[:,i] = atom_category[field].as_array(np.float32) except KeyError as err: key = err.args[0] warnings.warn( @@ -731,9 +785,11 @@ def get_component(pdbx_file, data_block=None, use_ideal_coord=True): UserWarning ) for i, field in enumerate(alt_coord_fields): - array.coord[:,i] = atom_dict[field] - - if bond_dict is None: + array.coord[:,i] = atom_category[field].as_array(np.float32) + + try: + bond_category = block["chem_comp_bond"] + except KeyError: warnings.warn( f"Category 'chem_comp_bond' not found. " f"No bonds will be parsed", @@ -742,8 +798,10 @@ def get_component(pdbx_file, data_block=None, use_ideal_coord=True): else: bonds = BondList(array.array_length()) for atom1, atom2, order, aromatic_flag in zip( - bond_dict["atom_id_1"], bond_dict["atom_id_2"], - bond_dict["value_order"], bond_dict["pdbx_aromatic_flag"] + bond_category["atom_id_1"].as_array(str), + bond_category["atom_id_2"].as_array(str), + bond_category["value_order"].as_array(str), + bond_category["pdbx_aromatic_flag"].as_array(str) ): atom_i = np.where(array.atom_name == atom1)[0][0] atom_j = np.where(array.atom_name == atom2)[0][0] @@ -766,15 +824,22 @@ def set_component(pdbx_file, array, data_block=None): Parameters ---------- - pdbx_file : PDBxFile + pdbx_file : CIFFile or CIFBlock or BinaryCIFFile or BinaryCIFBlock The file object. array : AtomArray The chemical component to be written. Must contain only a single residue. data_block : str, optional - The name of the data block. Default is the first - (and most times only) data block of the file. + The name of the data block. + Default is the first (and most times only) data block of the + file. + If the file is empty, a new data will be created. + If the data block object is passed directly to `pdbx_file`, + this parameter is ignored. """ + block = _get_or_create_block(pdbx_file, data_block) + Category = block.subcomponent_class() + if get_residue_count(array) > 1: raise BadStructureError( "The input atom array must comprise only one residue" @@ -787,24 +852,24 @@ def set_component(pdbx_file, array, data_block=None): else: charge = np.full(array.array_length(), "?", dtype="U2") - chem_comp_dict = OrderedDict() - chem_comp_dict["comp_id"] = np.full(array.array_length(), res_name) - chem_comp_dict["atom_id"] = np.copy(array.atom_name) - chem_comp_dict["alt_atom_id"] = chem_comp_dict["atom_id"] - chem_comp_dict["type_symbol"] = np.copy(array.element) - chem_comp_dict["charge"] = charge - chem_comp_dict["model_Cartn_x"] = np.copy(array.coord[:, 0]) - chem_comp_dict["model_Cartn_y"] = np.copy(array.coord[:, 1]) - chem_comp_dict["model_Cartn_z"] = np.copy(array.coord[:, 2]) - chem_comp_dict["pdbx_model_Cartn_x_ideal"] = chem_comp_dict["model_Cartn_x"] - chem_comp_dict["pdbx_model_Cartn_y_ideal"] = chem_comp_dict["model_Cartn_y"] - chem_comp_dict["pdbx_model_Cartn_z_ideal"] = chem_comp_dict["model_Cartn_z"] - chem_comp_dict["pdbx_component_atom_id"] = chem_comp_dict["atom_id"] - chem_comp_dict["pdbx_component_comp_id"] = chem_comp_dict["comp_id"] - chem_comp_dict["pdbx_ordinal"] = np.arange( + atom_cat = Category() + atom_cat["comp_id"] = np.full(array.array_length(), res_name) + atom_cat["atom_id"] = np.copy(array.atom_name) + atom_cat["alt_atom_id"] = atom_cat["atom_id"] + atom_cat["type_symbol"] = np.copy(array.element) + atom_cat["charge"] = charge + atom_cat["model_Cartn_x"] = np.copy(array.coord[:, 0]) + atom_cat["model_Cartn_y"] = np.copy(array.coord[:, 1]) + atom_cat["model_Cartn_z"] = np.copy(array.coord[:, 2]) + atom_cat["pdbx_model_Cartn_x_ideal"] = atom_cat["model_Cartn_x"] + atom_cat["pdbx_model_Cartn_y_ideal"] = atom_cat["model_Cartn_y"] + atom_cat["pdbx_model_Cartn_z_ideal"] = atom_cat["model_Cartn_z"] + atom_cat["pdbx_component_atom_id"] = atom_cat["atom_id"] + atom_cat["pdbx_component_comp_id"] = atom_cat["comp_id"] + atom_cat["pdbx_ordinal"] = np.arange( 1, array.array_length() + 1 ).astype(str) - pdbx_file.set_category("chem_comp_atom", chem_comp_dict, data_block) + block["chem_comp_atom"] = atom_cat if array.bonds is not None: bond_array = array.bonds.as_array() @@ -815,17 +880,16 @@ def set_component(pdbx_file, array, data_block=None): order_flags.append(order_flag) aromatic_flags.append(aromatic_flag) - chem_comp_bond_dict = OrderedDict() - chem_comp_bond_dict["comp_id"] = np.full(len(bond_array), res_name) - chem_comp_bond_dict["atom_id_1"] = array.atom_name[bond_array[:,0]] - chem_comp_bond_dict["atom_id_2"] = array.atom_name[bond_array[:,1]] - chem_comp_bond_dict["value_order"] = np.array(order_flags) - chem_comp_bond_dict["pdbx_aromatic_flag"] = np.array(aromatic_flags) - chem_comp_bond_dict["pdbx_ordinal"] = np.arange( + bond_cat = Category() + bond_cat["comp_id"] = np.full(len(bond_array), res_name) + bond_cat["atom_id_1"] = array.atom_name[bond_array[:,0]] + bond_cat["atom_id_2"] = array.atom_name[bond_array[:,1]] + bond_cat["value_order"] = np.array(order_flags) + bond_cat["pdbx_aromatic_flag"] = np.array(aromatic_flags) + bond_cat["pdbx_ordinal"] = np.arange( 1, len(bond_array) + 1 ).astype(str) - pdbx_file.set_category("chem_comp_bond", chem_comp_bond_dict, data_block) - + block["chem_comp_bond"] = bond_cat def list_assemblies(pdbx_file, data_block=None): """ @@ -838,23 +902,25 @@ def list_assemblies(pdbx_file, data_block=None): Parameters ---------- - pdbx_file : PDBxFile + pdbx_file : CIFFile or CIFBlock or BinaryCIFFile or BinaryCIFBlock The file object. data_block : str, optional The name of the data block. - Defaults to the first (and most times only) data block of the + Default is the first (and most times only) data block of the file. + If the data block object is passed directly to `pdbx_file`, + this parameter is ignored. Returns ------- assemblies : dict of str -> str A dictionary that maps an assembly ID to a description of the corresponding assembly. - + Examples -------- >>> import os.path - >>> file = PDBxFile.read(os.path.join(path_to_structures, "1f2n.cif")) + >>> file = CIFFile.read(os.path.join(path_to_structures, "1f2n.cif")) >>> assembly_ids = list_assemblies(file) >>> for key, val in assembly_ids.items(): ... print(f"'{key}' : '{val}'") @@ -865,15 +931,17 @@ def list_assemblies(pdbx_file, data_block=None): '5' : 'icosahedral asymmetric unit, std point frame' '6' : 'crystal asymmetric unit, crystal frame' """ - assembly_category = pdbx_file.get_category( - "pdbx_struct_assembly", data_block, expect_looped=True - ) - if assembly_category is None: + block = _get_block(pdbx_file, data_block) + + try: + assembly_category = block["pdbx_struct_assembly"] + except KeyError: raise InvalidFileError("File has no 'pdbx_struct_assembly' category") return { id: details for id, details in zip( - assembly_category["id"], assembly_category["details"] + assembly_category["id"].as_array(str), + assembly_category["details"].as_array(str) ) } @@ -890,7 +958,7 @@ def get_assembly(pdbx_file, assembly_id=None, model=None, data_block=None, Parameters ---------- - pdbx_file : PDBxFile + pdbx_file : CIFFile or CIFBlock or BinaryCIFFile or BinaryCIFBlock The file object. assembly_id : str The assembly to build. @@ -907,8 +975,10 @@ def get_assembly(pdbx_file, assembly_id=None, model=None, data_block=None, contains only one model. data_block : str, optional The name of the data block. - Defaults to the first (and most times only) data block of the + Default is the first (and most times only) data block of the file. + If the data block object is passed directly to `pdbx_file`, + this parameter is ignored. altloc : {'first', 'occupancy', 'all'} This parameter defines how *altloc* IDs are handled: - ``'first'`` - Use atoms that have the first *altloc* ID @@ -945,31 +1015,32 @@ def get_assembly(pdbx_file, assembly_id=None, model=None, data_block=None, ------- assembly : AtomArray or AtomArrayStack The assembly. The return type depends on the `model` parameter. - + Examples -------- >>> import os.path - >>> file = PDBxFile.read(os.path.join(path_to_structures, "1f2n.cif")) + >>> file = CIFFile.read(os.path.join(path_to_structures, "1f2n.cif")) >>> assembly = get_assembly(file, model=1) """ - assembly_gen_category = pdbx_file.get_category( - "pdbx_struct_assembly_gen", data_block, expect_looped=True - ) - if assembly_gen_category is None: + block = _get_block(pdbx_file, data_block) + + try: + assembly_gen_category = block["pdbx_struct_assembly_gen"] + except KeyError: raise InvalidFileError( "File has no 'pdbx_struct_assembly_gen' category" ) - struct_oper_category = pdbx_file.get_category( - "pdbx_struct_oper_list", data_block, expect_looped=True - ) - if struct_oper_category is None: + try: + struct_oper_category = block["pdbx_struct_oper_list"] + except KeyError: raise InvalidFileError("File has no 'pdbx_struct_oper_list' category") + assembly_ids = assembly_gen_category["assembly_id"].as_array(str) if assembly_id is None: - assembly_id = assembly_gen_category["assembly_id"][0] - elif assembly_id not in assembly_gen_category["assembly_id"]: + assembly_id = assembly_ids[0] + elif assembly_id not in assembly_ids: raise KeyError(f"File has no Assembly ID '{assembly_id}'") ### Calculate all possible transformations @@ -982,6 +1053,8 @@ def get_assembly(pdbx_file, assembly_id=None, model=None, data_block=None, if "label_asym_id" in extra_fields: extra_fields_and_asym = extra_fields else: + # The operations apply on asym IDs + # -> they need to be included to select the correct atoms extra_fields_and_asym = extra_fields + ["label_asym_id"] structure = get_structure( pdbx_file, @@ -995,9 +1068,9 @@ def get_assembly(pdbx_file, assembly_id=None, model=None, data_block=None, ### Get transformations and apply them to the affected asym IDs assembly = None for id, op_expr, asym_id_expr in zip( - assembly_gen_category["assembly_id"], - assembly_gen_category["oper_expression"], - assembly_gen_category["asym_id_list"], + assembly_gen_category["assembly_id"].as_array(str), + assembly_gen_category["oper_expression"].as_array(str), + assembly_gen_category["asym_id_list"].as_array(str), ): # Find the operation expressions for given assembly ID # We already asserted that the ID is actually present @@ -1017,12 +1090,12 @@ def get_assembly(pdbx_file, assembly_id=None, model=None, data_block=None, assembly = sub_assembly else: assembly += sub_assembly - + # Remove 'label_asym_id', if it was not included in the original # user-supplied 'extra_fields' if "label_asym_id" not in extra_fields: assembly.del_annotation("label_asym_id") - + return assembly @@ -1056,19 +1129,20 @@ def _get_transformations(struct_oper): translation for each operation ID in ``pdbx_struct_oper_list``. """ transformation_dict = {} - for index, id in enumerate(struct_oper["id"]): + for index, id in enumerate(struct_oper["id"].as_array(str)): rotation_matrix = np.array( [ [ - float(struct_oper[f"matrix[{i}][{j}]"][index]) + struct_oper[f"matrix[{i}][{j}]"].as_array(float)[index] for j in (1, 2, 3) ] for i in (1, 2, 3) ] ) - translation_vector = np.array( - [float(struct_oper[f"vector[{i}]"][index]) for i in (1, 2, 3)] - ) + translation_vector = np.array([ + struct_oper[f"vector[{i}]"].as_array(float)[index] + for i in (1, 2, 3) + ]) transformation_dict[id] = (rotation_matrix, translation_vector) return transformation_dict @@ -1112,6 +1186,8 @@ def _convert_string_to_sequence(string, stype): ``proteinseq_type_list`` or to ``NucleotideSequence`` if `stype` is contained in ``_nucleotideseq_type_list``. """ + # sequence may be stored as multiline string + string = string.replace("\n", "") if stype in _proteinseq_type_list: return ProteinSequence(string) elif stype in _nucleotideseq_type_list: diff --git a/src/biotite/structure/io/pdbx/encoding.pyx b/src/biotite/structure/io/pdbx/encoding.pyx new file mode 100644 index 000000000..12796eb99 --- /dev/null +++ b/src/biotite/structure/io/pdbx/encoding.pyx @@ -0,0 +1,935 @@ +# This source code is part of the Biotite package and is distributed +# under the 3-Clause BSD License. Please see 'LICENSE.rst' for further +# information. + +""" +This module contains data encodings for BinaryCIF files. +""" + +__name__ = "biotite.structure.io.pdbx" +__author__ = "Patrick Kunzmann" +__all__ = ["ByteArrayEncoding", "FixedPointEncoding", + "IntervalQuantizationEncoding", "RunLengthEncoding", + "DeltaEncoding", "IntegerPackingEncoding", "StringArrayEncoding", + "TypeCode"] + +cimport cython +cimport numpy as np + +from dataclasses import dataclass +from abc import ABCMeta, abstractmethod +from numbers import Integral +from enum import IntEnum +import re +import numpy as np +from .component import _Component +from ....file import InvalidFileError + +ctypedef np.int8_t int8 +ctypedef np.int16_t int16 +ctypedef np.int32_t int32 +ctypedef np.uint8_t uint8 +ctypedef np.uint16_t uint16 +ctypedef np.uint32_t uint32 +ctypedef np.float32_t float32 +ctypedef np.float64_t float64 + +ctypedef fused Integer: + uint8 + uint16 + uint32 + int8 + int16 + int32 + +# Used to create cartesian product of type combinations +# in run-length encoding +ctypedef fused OutputInteger: + uint8 + uint16 + uint32 + int8 + int16 + int32 + +ctypedef fused Float: + float32 + float64 + + +CAMEL_CASE_PATTERN = re.compile(r"(?>> data = np.arange(3) + >>> print(data) + [0 1 2] + >>> print(ByteArrayEncoding().encode(data)) + b'\x00\x00\x00\x00\x01\x00\x00\x00\x02\x00\x00\x00' + """ + type: ... = None + + def __post_init__(self): + if self.type is not None: + self.type = TypeCode.from_dtype(self.type) + + def encode(self, data): + if self.type is None: + self.type = TypeCode.from_dtype(data.dtype) + return data.astype(self.type.to_dtype(), copy=False).tobytes() + + def decode(self, data): + # Data is raw bytes in this case + return np.frombuffer(data, dtype=self.type.to_dtype()) + + +@dataclass +class FixedPointEncoding(Encoding): + """ + Lossy encoding that multiplies floating point values with a given + factor and subsequently rounds them to the nearest integer. + + Parameters + ---------- + factor : float + The factor by which the data is multiplied before rounding. + src_type : dtype or TypeCode, optional + The data type of the array to be encoded. + Either a NumPy dtype or a *BinaryCIF* type code is accepted. + The dtype must be a float type. + If omitted, 32-bit floats are assumed. + + Attributes + ---------- + factor : float + src_type : TypeCode + + Examples + -------- + + >>> data = np.array([9.87, 6.543]) + >>> print(data) + [9.870 6.543] + >>> print(FixedPointEncoding(factor=100).encode(data)) + [987 654] + """ + factor: ... + src_type: ... = TypeCode.FLOAT32 + + def __post_init__(self): + if self.src_type is not None: + self.src_type = TypeCode.from_dtype(self.src_type) + if self.src_type not in (TypeCode.FLOAT32, TypeCode.FLOAT64): + raise ValueError( + "Only floating point types are supported" + ) + + def encode(self, data): + # Round to avoid floating point inaccuracies + return np.round(data * self.factor).astype(np.int32, copy=False) + + def decode(self, data): + return (data / self.factor).astype( + dtype=self.src_type.to_dtype(), copy=False + ) + + +@dataclass +class IntervalQuantizationEncoding(Encoding): + """ + Lossy encoding that sorts floating point values into bins. + Each bin is represented by an integer + + Parameters + ---------- + min, max : float + The minimum and maximum value the bins comprise. + num_steps : int + The number of bins. + src_type : dtype or TypeCode, optional + The data type of the array to be encoded. + Either a NumPy dtype or a *BinaryCIF* type code is accepted. + The dtype must be a float type. + If omitted, 32-bit floats are assumed. + + Attributes + ---------- + min, max : float + num_steps : int + src_type : TypeCode + + Examples + -------- + + >>> data = np.linspace(11, 12, 6) + >>> print(data) + [11.0 11.2 11.4 11.6 11.8 12.0] + >>> # Use 0.5 as step size + >>> encoding = IntervalQuantizationEncoding(min=10, max=20, num_steps=21) + >>> # The encoding is lossy, as different values are mapped to the same bin + >>> encoded = encoding.encode(data) + >>> print(encoded) + [2 3 3 4 4 4] + >>> decoded = encoding.decode(encoded) + >>> print(decoded) + [11.0 11.5 11.5 12.0 12.0 12.0] + """ + min: ... + max: ... + num_steps: ... + src_type: ... = TypeCode.FLOAT32 + + def __post_init__(self): + if self.src_type is not None: + self.src_type = TypeCode.from_dtype(self.src_type) + + def encode(self, data): + steps = np.linspace( + self.min, self.max, self.num_steps, dtype=data.dtype + ) + indices = np.searchsorted(steps, data, side="left") + return indices.astype(np.int32, copy=False) + + def decode(self, data): + output = data * (self.max - self.min) / (self.num_steps - 1) + output = output.astype(self.src_type.to_dtype(), copy=False) + output += self.min + return output + + +@dataclass +class RunLengthEncoding(Encoding): + """ + Encoding that compresses runs of equal values into pairs of + (value, run length). + + Parameters + ---------- + src_size : int, optional + The size of the array to be encoded. + If omitted, the size is determined from the data the + first time :meth:`encode()` is called. + src_type : dtype or TypeCode, optional + The data type of the array to be encoded. + Either a NumPy dtype or a *BinaryCIF* type code is accepted. + The dtype must be a integer type. + If omitted, the data type is taken from the data the + first time :meth:`encode()` is called. + + Attributes + ---------- + src_size : int + src_type : TypeCode + + Examples + -------- + + >>> data = np.array([1, 1, 1, 5, 3, 3]) + >>> print(data) + [1 1 1 5 3 3] + >>> encoded = RunLengthEncoding().encode(data) + >>> print(encoded) + [1 3 5 1 3 2] + >>> # Emphasize the the pairs + >>> print(encoded.reshape(-1, 2)) + [[1 3] + [5 1] + [3 2]] + """ + src_size: ... = None + src_type: ... = None + + def __post_init__(self): + if self.src_type is not None: + self.src_type = TypeCode.from_dtype(self.src_type) + + def encode(self, data): + # If not given in constructor, it is determined from the data + if self.src_type is None: + self.src_type = TypeCode.from_dtype(data.dtype) + if self.src_size is None: + self.src_size = data.shape[0] + elif self.src_size != data.shape[0]: + raise IndexError( + "Given source size does not match actual data size" + ) + return self._encode(data.astype(self.src_type.to_dtype(), copy=False)) + + def decode(self, data): + return self._decode( + data, np.empty(0, dtype=self.src_type.to_dtype()) + ) + + def _encode(self, const Integer[:] data): + # Pessimistic allocation of output array + # -> Run length is 1 for every element + cdef int32[:] output = np.zeros(data.shape[0] * 2, dtype=np.int32) + cdef int i=0, j=0 + cdef int val = data[0] + cdef int run_length = 0 + cdef int curr_val + for i in range(data.shape[0]): + curr_val = data[i] + if curr_val == val: + run_length += 1 + else: + # New element -> Write element with run-length + output[j] = val + output[j+1] = run_length + j += 2 + val = curr_val + run_length = 1 + # Write last element + output[j] = val + output[j+1] = run_length + j += 2 + # Trim to correct size + return np.asarray(output)[:j] + + def _decode(self, const Integer[:] data, OutputInteger[:] output_type): + """ + `output_type` is merely a typed placeholder to allow for static + typing of output. + """ + if data.shape[0] % 2 != 0: + raise ValueError("Invalid run-length encoded data") + + cdef int length = 0 + cdef int i, j + cdef int value, repeat + + if self.src_size is None: + # Determine length of output array by summing run lengths + for i in range(1, data.shape[0], 2): + length += data[i] + else: + length = self.src_size + + cdef OutputInteger[:] output = np.zeros( + length, dtype=np.asarray(output_type).dtype + ) + # Fill output array + j = 0 + for i in range(0, data.shape[0], 2): + value = data[i] + repeat = data[i+1] + output[j : j+repeat] = value + j += repeat + return np.asarray(output) + + +@dataclass +class DeltaEncoding(Encoding): + """ + Encoding that encodes an array of integers into an array of + consecutive differences. + + Parameters + ---------- + src_type : dtype or TypeCode, optional + The data type of the array to be encoded. + Either a NumPy dtype or a *BinaryCIF* type code is accepted. + The dtype must be a integer type. + If omitted, the data type is taken from the data the + first time :meth:`encode()` is called. + origin : int, optional + The starting value from which the differences are calculated. + If omitted, the origin is set to 0. + + Attributes + ---------- + src_type : TypeCode + origin : int + + Examples + -------- + + >>> data = np.array([1, 1, 2, 3, 5, 8]) + >>> print(DeltaEncoding().encode(data)) + [1 0 1 1 2 3] + """ + src_type: ... = None + origin: ... = 0 + + def __post_init__(self): + if self.src_type is not None: + self.src_type = TypeCode.from_dtype(self.src_type) + + def encode(self, data): + # If not given in constructor, it is determined from the data + if self.src_type is None: + self.src_type = TypeCode.from_dtype(data.dtype) + self.src_size = len(data) + + data = data - self.origin + return np.diff(data, prepend=0).astype(np.int32, copy=False) + + def decode(self, data): + output = np.cumsum(data, dtype=self.src_type.to_dtype()) + output += self.origin + return output + + +@dataclass +class IntegerPackingEncoding(Encoding): + """ + Encoding that compresses an array of 32-bit integers into an array + of smaller sized integers. + + If a value does not fit into smaller integer type, + the integer is represented by a sum of consecutive elements + in the compressed array. + + Parameters + ---------- + byte_count : int + The number of bytes the packed integers should occupy. + Supported values are 1 and 2 for 8-bit and 16-bit integers, + respectively. + src_size : int, optional + The size of the array to be encoded. + If omitted, the size is determined from the data the + first time :meth:`encode()` is called. + is_unsigned : bool, optional + Whether the values should be packed into signed or unsigned + integers. + If omitted, the values are packed into signed integers. + + Attributes + ---------- + byte_count : int + src_size : int + is_unsigned : bool + + Examples + -------- + + >>> data = np.array([1, 2, -3, 128]) + >>> print(data) + [ 1 2 -3 128] + >>> print(IntegerPackingEncoding(byte_count=1).encode(data)) + [ 1 2 -3 127 1] + """ + byte_count: ... + src_size: ... = None + is_unsigned: ... = False + + def encode(self, data): + if self.src_size is None: + self.src_size = len(data) + elif self.src_size != len(data): + raise IndexError( + "Given source size does not match actual data size" + ) + + data = data.astype(np.int32, copy=False) + return self._encode( + data, np.empty(0, dtype=self._determine_packed_dtype()) + ) + + def decode(self, const Integer[:] data): + cdef int i, j + cdef int min_val, max_val + cdef int packed_val, unpacked_val + bounds = self._get_bounds(data) + min_val = bounds[0] + max_val = bounds[1] + # For signed integers, do not check lower bound (is always 0) + # -> Set lower bound to value that is never reached + if min_val == 0: + min_val = -1 + + cdef int32[:] output = np.zeros(self.src_size, dtype=np.int32) + j = 0 + unpacked_val = 0 + for i in range(data.shape[0]): + packed_val = data[i] + if packed_val == max_val or packed_val == min_val: + unpacked_val += packed_val + else: + unpacked_val += packed_val + output[j] = unpacked_val + unpacked_val = 0 + j += 1 + # Trim to correct size and return + return np.asarray(output) + + def _determine_packed_dtype(self): + if self.byte_count == 1: + if self.is_unsigned: + return np.uint8 + else: + return np.int8 + elif self.byte_count == 2: + if self.is_unsigned: + return np.uint16 + else: + return np.int16 + else: + raise ValueError("Unsupported byte count") + + @cython.cdivision(True) + def _encode(self, const Integer[:] data, OutputInteger[:] output_type): + """ + `output_type` is merely a typed placeholder to allow for static + typing of output. + """ + cdef int i=0, j=0 + + packed_type = np.asarray(output_type).dtype + cdef int min_val = np.iinfo(packed_type).min + cdef int max_val = np.iinfo(packed_type).max + + # Get length of output array + # by summing up required length of each element + cdef int number + cdef int length = 0 + for i in range(data.shape[0]): + number = data[i] + if number < 0: + if min_val == 0: + raise ValueError( + "Cannot pack negative numbers into unsigned type" + ) + # The required packed length for an element is the + # number of times min_val/max_val need to be repeated + length += number // min_val + 1 + elif number > 0: + length += number // max_val + 1 + else: + # number = 0 + length += 1 + + # Fill output + cdef OutputInteger[:] output = np.zeros(length, dtype=packed_type) + cdef int remainder + j = 0 + for i in range(data.shape[0]): + remainder = data[i] + if remainder < 0: + if min_val == 0: + raise ValueError( + "Cannot pack negative numbers into unsigned type" + ) + while remainder <= min_val: + remainder -= min_val + output[j] = min_val + j += 1 + elif remainder > 0: + while remainder >= max_val: + remainder -= max_val + output[j] = max_val + j += 1 + output[j] = remainder + j += 1 + return np.asarray(output) + + @staticmethod + def _get_bounds(const Integer[:] data): + if Integer is int8: + info = np.iinfo(np.int8) + elif Integer is int16: + info = np.iinfo(np.int16) + elif Integer is int32: + info = np.iinfo(np.int32) + elif Integer is uint8: + info = np.iinfo(np.uint8) + elif Integer is uint16: + info = np.iinfo(np.uint16) + elif Integer is uint32: + info = np.iinfo(np.uint32) + else: + raise ValueError("Unsupported integer type") + return info.min, info.max + + +@dataclass +class StringArrayEncoding(Encoding): + """ + Encoding that compresses an array of strings into an array of + indices that point to the unique strings in that array. + + The unique strings themselves are stored as part of the + :class:`StringArrayEncoding` as concatenated string. + The start index of each unique string in the concatenated string + is stored in an *offset* array. + + Parameters + ---------- + strings : ndarray, optional + The unique strings that are used for encoding. + If omitted, the unique strings are determined from the data the + first time :meth:`encode()` is called. + data_encoding : list of Encoding, optional + The encodings that are applied to the indiy array. + If omitted, the array is directly encoded into bytes without + further compression. + offset_encoding : list of Encoding, optional + The encodings that are applied to the offset array. + If omitted, the array is directly encoded into bytes without + further compression. + + Attributes + ---------- + strings : ndarray + data_encoding : list of Encoding + offset_encoding : list of Encoding + + Examples + -------- + + >>> data = np.array(["apple", "banana", "cherry", "apple", "banana", "apple"]) + >>> print(data) + ['apple' 'banana' 'cherry' 'apple' 'banana' 'apple'] + >>> # By default the indices would directly be encoded into bytes + >>> # However, the indices should be printed here -> data_encoding=[] + >>> encoding = StringArrayEncoding(data_encoding=[]) + >>> encoded = encoding.encode(data) + >>> print(encoding.strings) + ['apple' 'banana' 'cherry'] + >>> print(encoded) + [0 1 2 0 1 0] + """ + + strings: ... = None + data_encoding: ... = None + offset_encoding: ... = None + + def __init__(self, strings=None, data_encoding=None, offset_encoding=None): + self.strings = strings + if data_encoding is None: + data_encoding = [ByteArrayEncoding(TypeCode.INT32)] + self.data_encoding = data_encoding + if offset_encoding is None: + offset_encoding = [ByteArrayEncoding(TypeCode.INT32)] + self.offset_encoding = offset_encoding + + @staticmethod + def deserialize(content): + data_encoding = [ + deserialize_encoding(e) for e in content["dataEncoding"] + ] + offset_encoding = [ + deserialize_encoding(e) for e in content["offsetEncoding"] + ] + cdef str concatenated_strings = content["stringData"] + cdef np.ndarray offsets = decode_stepwise( + content["offsets"], offset_encoding + ) + + strings = np.array([ + concatenated_strings[offsets[i]:offsets[i+1]] + # The final offset is the exclusive stop index + for i in range(len(offsets)-1) + ], dtype="U") + + return StringArrayEncoding(strings, data_encoding, offset_encoding) + + def serialize(self): + if self.strings is None: + raise ValueError( + "'strings' must be explicitly given or needs to be " + "determined from first encoding pass, before it is serialized" + ) + + string_data = "".join(self.strings) + offsets = np.cumsum([0] + [len(s) for s in self.strings]) + + return { + "kind": "StringArray", + "dataEncoding": [e.serialize() for e in self.data_encoding], + "stringData": string_data, + "offsetEncoding": [e.serialize() for e in self.offset_encoding], + "offsets": encode_stepwise(offsets, self.offset_encoding), + } + + def encode(self, data): + if not np.issubdtype(data.dtype, np.str_): + raise TypeError("Data must be of string type") + + if self.strings is None: + # 'unique()' already sorts the strings + self.strings = np.unique(data) + + string_order = np.argsort(self.strings).astype(np.int32) + sorted_strings = self.strings[string_order] + sorted_indices = np.searchsorted(sorted_strings, data) + indices = string_order[sorted_indices] + if not np.all(self.strings[indices] == data): + raise ValueError("Data contains strings not present in 'strings'") + return encode_stepwise(indices, self.data_encoding) + + def decode(self, data): + indices = decode_stepwise(data, self.data_encoding) + return self.strings[indices] + + def __eq__(self, other): + if not isinstance(other, type(self)): + return False + if not np.array_equal(self.strings, other.strings): + return False + if self.data_encoding != other.data_encoding: + return False + if self.offset_encoding != other.offset_encoding: + return False + return True + + +_encoding_classes = { + "ByteArray": ByteArrayEncoding, + "FixedPoint": FixedPointEncoding, + "IntervalQuantization": IntervalQuantizationEncoding, + "RunLength": RunLengthEncoding, + "Delta": DeltaEncoding, + "IntegerPacking": IntegerPackingEncoding, + "StringArray": StringArrayEncoding, +} +_encoding_classes_kinds = { + "ByteArrayEncoding": "ByteArray", + "FixedPointEncoding": "FixedPoint", + "IntervalQuantizationEncoding": "IntervalQuantization", + "RunLengthEncoding": "RunLength", + "DeltaEncoding": "Delta", + "IntegerPackingEncoding": "IntegerPacking", + "StringArrayEncoding": "StringArray", +} + + +def deserialize_encoding(content): + try: + encoding_class = _encoding_classes[content["kind"]] + except KeyError: + raise ValueError( + f"Unknown encoding kind '{content['kind']}'" + ) + return encoding_class.deserialize(content) + + +def create_uncompressed_encoding(array): + dtype = array.dtype + + if np.issubdtype(dtype, np.str_): + return [StringArrayEncoding()] + else: + return [ByteArrayEncoding()] + + +def encode_stepwise(data, encoding): + for encoding in encoding: + data = encoding.encode(data) + return data + + +def decode_stepwise(data, encoding): + for enc in reversed(encoding): + data = enc.decode(data) + return data + + +def _camel_to_snake_case(attribute_name): + return re.sub(CAMEL_CASE_PATTERN, "_", attribute_name).lower() + + +def _snake_to_camel_case(attribute_name): + attribute_name = "".join( + word.capitalize() for word in attribute_name.split("_") + ) + return attribute_name[0].lower() + attribute_name[1:] + + +def _get_n_decimals(value, tolerance): + MAX_DECIMALS = 10 + for n in range(MAX_DECIMALS): + if abs(value - round(value, n)) < tolerance: + return n + return MAX_DECIMALS \ No newline at end of file diff --git a/src/biotite/structure/io/pdbx/error.py b/src/biotite/structure/io/pdbx/error.py new file mode 100644 index 000000000..9914a2be0 --- /dev/null +++ b/src/biotite/structure/io/pdbx/error.py @@ -0,0 +1,14 @@ +# This source code is part of the Biotite package and is distributed +# under the 3-Clause BSD License. Please see 'LICENSE.rst' for further +# information. + +__name__ = "biotite.structure.io.pdbx" +__author__ = "Patrick Kunzmann" +__all__ = ["SerializationError", "DeserializationError"] + + +class SerializationError(Exception): + pass + +class DeserializationError(Exception): + pass \ No newline at end of file diff --git a/src/biotite/structure/io/pdbx/file.py b/src/biotite/structure/io/pdbx/file.py deleted file mode 100644 index 26496b23c..000000000 --- a/src/biotite/structure/io/pdbx/file.py +++ /dev/null @@ -1,652 +0,0 @@ -# This source code is part of the Biotite package and is distributed -# under the 3-Clause BSD License. Please see 'LICENSE.rst' for further -# information. - -__name__ = "biotite.structure.io.pdbx" -__author__ = "Patrick Kunzmann" -__all__ = ["PDBxFile"] - -import copy -import shlex -from collections.abc import MutableMapping -import numpy as np -from ....file import TextFile, InvalidFileError - - -class PDBxFile(TextFile, MutableMapping): - """ - This class represents a PDBx/mmCIF file. - - The categories of the file can be accessed using the - :meth:`get_category()`/:meth:`set_category()` methods. - The content of each category is represented by a dictionary. - The dictionary contains the entry - (e.g. *label_entity_id* in *atom_site*) as key. - The corresponding values are either strings in *non-looped* - categories, or 1-D numpy arrays of string objects in case of - *looped* categories. - - A category can be changed or added using :meth:`set_category()`: - If a string-valued dictionary is provided, a *non-looped* category - will be created; if an array-valued dictionary is given, a - *looped* category will be created. In case of arrays, it is - important that all arrays have the same size. - - Alternatively, The content of this file can also be read/write - accessed using dictionary-like indexing: - You can either provide a data block and a category or only a - category, in which case the first data block is taken. - - Notes - ----- - This class is also able to detect and parse multiline entries in the - file. However, when writing a category no multiline values are used. - This could lead to long lines. - - This class uses a lazy category dictionary creation: When reading - the file only the line positions of all categories are checked. The - time consuming task of dictionary creation is done when - :meth:`get_category()` is called. - - Examples - -------- - Read the file and get author names: - - >>> import os.path - >>> file = PDBxFile.read(os.path.join(path_to_structures, "1l2y.cif")) - >>> author_dict = file.get_category("citation_author", block="1L2Y") - >>> print(author_dict["name"]) - ['Neidigh, J.W.' 'Fesinmeyer, R.M.' 'Andersen, N.H.'] - - Dictionary style indexing, no specification of data block: - - >>> print(file["citation_author"]["name"]) - ['Neidigh, J.W.' 'Fesinmeyer, R.M.' 'Andersen, N.H.'] - - Get the structure from the file: - - >>> arr = get_structure(file) - >>> print(type(arr).__name__) - AtomArrayStack - >>> arr = get_structure(file, model=1) - >>> print(type(arr).__name__) - AtomArray - - Modify atom array and write it back into the file: - - >>> arr_mod = rotate(arr, [1,2,3]) - >>> set_structure(file, arr_mod) - >>> file.write(os.path.join(path_to_directory, "1l2y_mod.cif")) - """ - - def __init__(self): - super().__init__() - # This dictionary saves the PDBx category names, - # together with its line position in the file - # and the data_block it is in - self._categories = {} - - @classmethod - def read(cls, file): - """ - Read a PDBx/mmCIF file. - - Parameters - ---------- - file : file-like object or str - The file to be read. - Alternatively a file path can be supplied. - - Returns - ------- - file_object : PDBxFile - The parsed file. - """ - file = super().read(file) - # Remove emptyline at then end of file, if present - if file.lines[-1] == "": - del file.lines[-1] - - current_category = None - start = -1 - stop = -1 - is_loop = False - has_multiline_values = False - for i, line in enumerate(file.lines): - # Ignore empty and comment lines - if not _is_empty(line): - data_block_name = _data_block_name(line) - if data_block_name is not None: - data_block = data_block_name - # If new data block begins, reset category data - current_category = None - start = -1 - stop = -1 - is_loop = False - has_multiline_values = False - - is_loop_in_line = _is_loop_start(line) - category_in_line = _get_category_name(line) - if is_loop_in_line or ( - category_in_line != current_category - and category_in_line is not None - ): - # Start of a new category - # Add an entry into the dictionary with the old category - stop = i - file._add_category( - data_block, - current_category, - start, - stop, - is_loop, - has_multiline_values, - ) - # Track the new category - if is_loop_in_line: - # In case of lines with "loop_" the category is in the - # next line - category_in_line = _get_category_name( - file.lines[i + 1] - ) - is_loop = is_loop_in_line - current_category = category_in_line - start = i - has_multiline_values = False - - multiline = _is_multi(line, is_loop) - if multiline: - has_multiline_values = True - # Add the entry for the final category - # Since at the end of the file the end of the category - # is not determined by the start of a new one, - # this needs to be handled separately - stop = len(file.lines) - file._add_category( - data_block, - current_category, - start, - stop, - is_loop, - has_multiline_values, - ) - return file - - def get_block_names(self): - """ - Get the names of all data blocks in the file. - - Returns - ------- - blocks : list - List of data block names. - """ - blocks = set() - for category_tuple in self._categories.keys(): - block, _ = category_tuple - blocks.add(block) - return sorted(blocks) - - def get_category(self, category, block=None, expect_looped=False): - """ - Get the dictionary for a given category. - - Parameters - ---------- - category : string - The name of the category. The leading underscore is omitted. - block : string, optional - The name of the data block. Default is the first - (and most times only) data block of the file. - expect_looped : bool, optional - If set to true, the returned dictionary will always contain - arrays (only if the category exists): - If the category is *non-looped*, each array will contain - only one element. - - Returns - ------- - category_dict : dict of (str or ndarray, dtype=str) or None - A entry keyed dictionary. The corresponding values are - strings or array of strings for *non-looped* and - *looped* categories, respectively. - Returns None, if the data block does not contain the given - category. - """ - if block is None: - try: - block = self.get_block_names()[0] - except IndexError: - raise InvalidFileError("File is empty") - category_info = self._categories.get((block, category)) - if category_info is None: - return None - start = category_info["start"] - stop = category_info["stop"] - is_loop = category_info["loop"] - is_multilined = category_info["multiline"] - - if is_multilined: - # Convert multiline values into singleline values - prelines = [ - line.strip() - for line in self.lines[start:stop] - if not _is_empty(line) and not _is_loop_start(line) - ] - lines = (len(prelines)) * [None] - # lines index - k = 0 - # prelines index - i = 0 - while i < len(prelines): - if prelines[i][0] == ";": - # multiline values - multi_line_str = prelines[i][1:] - j = i + 1 - while prelines[j] != ";": - multi_line_str += prelines[j] - j += 1 - lines[k - 1] += " " + shlex.quote(multi_line_str) - i = j + 1 - elif not is_loop and prelines[i][0] in ["'", '"']: - # Singleline values where value is in the line - # after the corresponding key - lines[k - 1] += " " + prelines[i] - i += 1 - else: - # Normal singleline value in the same row as the key - lines[k] = prelines[i] - i += 1 - k += 1 - lines = [line for line in lines if line is not None] - - else: - lines = [ - line.strip() - for line in self.lines[start:stop] - if not _is_empty(line) and not _is_loop_start(line) - ] - - if is_loop: - # Special optimization for "atom_site": - # Even if the values are quote protected, - # no whitespace is expected in escaped values - # Therefore slow shlex.split() call is not necessary - if category == "atom_site": - whitespace_values = False - else: - whitespace_values = True - category_dict = _process_looped(lines, whitespace_values) - else: - category_dict = _process_singlevalued(lines) - - if expect_looped and not is_loop: - category_dict = { - key: np.array([val], dtype=object) - for key, val in category_dict.items() - } - - return category_dict - - def set_category(self, category, category_dict, block=None): - """ - Set the content of a category. - - If the category is already exisiting, all lines corresponding - to the category are replaced. Otherwise a new category is - created and the lines are appended at the end of the data block. - - Parameters - ---------- - category : string - The name of the category. The leading underscore is omitted. - category_dict : dict - The category content. The dictionary must have strings - (subcategories) as keys and strings or :class:`ndarray` - objects as values. - block : string, optional - The name of the data block. Default is the first - (and most times only) data block of the file. If the - block is not contained in the file yet, a new block is - appended at the end of the file. - """ - if block is None: - try: - block = self.get_block_names()[0] - except IndexError: - raise InvalidFileError( - "File is empty, give an explicit data block" - ) - - # Determine whether the category is a looped category - sample_category_value = list(category_dict.values())[0] - if isinstance(sample_category_value, (np.ndarray, list)): - is_looped = True - # Check whether all arrays have the same length - arr_len = len(list(category_dict.values())[0]) - for subcat, array in category_dict.items(): - if len(array) != arr_len: - raise ValueError( - f"Length of Subcategory '{subcat}' is {len(array)}, " - f" but {arr_len} was expected" - ) - else: - is_looped = False - - # Sanitize dictionary - # -> convert to string - # -> replace empty values with '.' - category_dict = copy.deepcopy(category_dict) - if is_looped: - for subcat, value in category_dict.items(): - array = np.asarray(value) - # Cast array if its data type is not a Unicode string - if array.dtype.kind != "U": - array = array.astype(str) - array = np.char.strip(array) - array[array == ""] = "." - category_dict[subcat] = array - else: - for subcat, value in category_dict.items(): - value = str(value) - value = value if value != "" else "." - category_dict[subcat] = str(value) - - # Value arrays (looped categories) can be modified (e.g. quoted) - # Hence make a copy to avoid unwanted side effects - # due to modification of input values - if is_looped: - category_dict = { - key: val.copy() for key, val in category_dict.items() - } - - # Enclose values with quotes if required - for key, value in category_dict.items(): - if is_looped: - # Since value is a numpy string array with fixed size, - # we need to convert it as a list before using _quote - category_dict[key] = np.asarray( - [_quote(item) for item in value.tolist()] - ) - else: - category_dict[key] = _quote(value) - - if is_looped: - keylines = [ - "_" + category + "." + key + " " - for key in category_dict.keys() - ] - value_arr = list(category_dict.values()) - # Array containing the number of characters + whitespace - # of each column - col_lens = np.zeros(len(value_arr), dtype=int) - for i, column in enumerate(value_arr): - col_len = 0 - for value in column: - if len(value) > col_len: - col_len = len(value) - # Length of column is max value length - # +1 whitespace character as separator - col_lens[i] = col_len + 1 - valuelines = [""] * arr_len - for i in range(arr_len): - for j, arr in enumerate(value_arr): - valuelines[i] += arr[i] + " " * (col_lens[j] - len(arr[i])) - newlines = ["loop_"] + keylines + valuelines - - else: - # For better readability, not only one space is inserted - # after each key, but as much spaces that every value starts - # at the same position in the line - max_len = 0 - for key in category_dict.keys(): - if len(key) > max_len: - max_len = len(key) - # "+3" Because of three whitespace chars after longest key - req_len = max_len + 3 - newlines = [ - "_" + category + "." + key + " " * (req_len - len(key)) + value - for key, value in category_dict.items() - ] - - # A comment line is set after every category - newlines += ["#"] - - if (block, category) in self._categories: - # Category already exists in data block - category_info = self._categories[(block, category)] - # Insertion point of new lines - old_category_start = category_info["start"] - old_category_stop = category_info["stop"] - category_start = old_category_start - # Difference between number of lines of the old and new category - len_diff = len(newlines) - (old_category_stop - old_category_start) - # Remove old category content - del self.lines[old_category_start:old_category_stop] - # Insert new lines at category start - self.lines[category_start:category_start] = newlines - # Update category info - category_info["start"] = category_start - category_info["stop"] = category_start + len(newlines) - # When writing a category no multiline values are used - category_info["multiline"] = False - category_info["loop"] = is_looped - elif block in self.get_block_names(): - # Data block exists but not the category - # Find last category in the block - # and set start of new category to stop of last category - last_stop = 0 - for category_tuple, category_info in self._categories.items(): - if block == category_tuple[0]: - if last_stop < category_info["stop"]: - last_stop = category_info["stop"] - category_start = last_stop - category_stop = category_start + len(newlines) - len_diff = len(newlines) - self.lines[category_start:category_start] = newlines - self._add_category( - block, - category, - category_start, - category_stop, - is_looped, - is_multilined=False, - ) - else: - # The data block does not exist - # Put the begin of data block in front of newlines - newlines = ["data_" + block, "#"] + newlines - # Find last category in the file - # and set start of new data_block with new category - # to stop of last category - last_stop = 0 - for category_info in self._categories.values(): - if last_stop < category_info["stop"]: - last_stop = category_info["stop"] - category_start = last_stop + 2 - category_stop = last_stop + len(newlines) - len_diff = len(newlines) - 2 - self.lines[last_stop:last_stop] = newlines - self._add_category( - block, - category, - category_start, - category_stop, - is_looped, - is_multilined=False, - ) - # Update start and stop of all categories appearing after the - # changed/added category - for category_info in self._categories.values(): - if category_info["start"] > category_start: - category_info["start"] += len_diff - category_info["stop"] += len_diff - - def __copy_fill__(self, clone): - super().__copy_fill__(clone) - clone._categories = copy.deepcopy(self._categories) - - def __setitem__(self, index, item): - block, category_name = self._full_index(index) - self.set_category(category_name, item, block=block) - - def __getitem__(self, index): - block, category_name = self._full_index(index) - return self.get_category(category_name, block=block) - - def __delitem__(self, index): - block, category_name = self._full_index(index) - category_info = self._categories[(block, category_name)] - # Insertion point of new lines - category_start = category_info["start"] - category_stop = category_info["stop"] - del self.lines[category_start:category_stop] - # Update start and stop of all categories appearing after the - # deleted category - len_diff = category_stop - category_start - for category_info in self._categories.values(): - if category_info["start"] > category_start: - category_info["start"] -= len_diff - category_info["stop"] -= len_diff - - def __contains__(self, index): - block, category_name = self._full_index(index) - return (block, category_name) in self._categories - - def __iter__(self): - return self._categories.__iter__() - - def __len__(self): - return len(self._categories) - - def _full_index(self, index): - """ - Converts a an integer or tuple index into a block and a category - name. - """ - if isinstance(index, tuple): - return index[0], index[1] - elif isinstance(index, str): - return self.get_block_names()[0], index - else: - raise TypeError( - f"'{type(index).__name__}' is an invalid index type" - ) - - def _add_category( - self, block, category_name, start, stop, is_loop, is_multilined - ): - # Before the first category starts, - # the current_category is None - # This is checked before adding an entry - if category_name is not None: - self._categories[(block, category_name)] = { - "start": start, - "stop": stop, - "loop": is_loop, - "multiline": is_multilined, - } - - -def _process_singlevalued(lines): - category_dict = {} - i = 0 - while i < len(lines): - parts = shlex.split(lines[i]) - key = parts[0].split(".")[1] - if len(parts) > 1: - value = parts[1] - else: - # The value is not in the same line, - # but in the following one - i += 1 - value = shlex.split(lines[i])[0] - category_dict[key] = value - i += 1 - return category_dict - - -def _process_looped(lines, whitepace_values): - category_dict = {} - keys = [] - # Array index - i = 0 - # Dictionary key index - j = 0 - for line in lines: - if line[0] == "_": - # Key line - key = line.split(".")[1] - keys.append(key) - # Pessimistic array allocation - # numpy array filled with strings - category_dict[key] = np.zeros(len(lines), dtype=object) - keys_length = len(keys) - else: - # If whitespace is expected in quote protected values, - # use standard shlex split - # Otherwise use much more faster whitespace split - # and quote removal if applicable, - # bypassing the slow shlex module - if whitepace_values: - values = shlex.split(line) - else: - values = line.split() - for k in range(len(values)): - # Remove quotes - if (values[k][0] == '"' and values[k][-1] == '"') or ( - values[k][0] == "'" and values[k][-1] == "'" - ): - values[k] = values[k][1:-1] - for value in values: - category_dict[keys[j]][i] = value - j += 1 - if j == keys_length: - # If all keys have been filled with a value, - # restart with first key with incremented index - j = 0 - i += 1 - for key in category_dict.keys(): - # Trim to correct size - category_dict[key] = category_dict[key][:i] - return category_dict - - -def _is_empty(line): - return len(line) == 0 or line[0] == "#" - - -def _data_block_name(line): - if line.startswith("data_"): - return line[5:] - else: - return None - - -def _is_loop_start(line): - return line.startswith("loop_") - - -def _is_multi(line, is_loop): - if is_loop: - return line[0] == ";" - else: - return line[0] in [";", "'", '"'] - - -def _get_category_name(line): - if line[0] != "_": - return None - else: - return line[1 : line.find(".")] - - -def _quote(value): - if "'" in value: - return '"' + value + '"' - elif '"' in value: - return "'" + value + "'" - elif " " in value: - return "'" + value + "'" - else: - return value diff --git a/src/biotite/structure/io/pdbx/legacy.py b/src/biotite/structure/io/pdbx/legacy.py new file mode 100644 index 000000000..63557addc --- /dev/null +++ b/src/biotite/structure/io/pdbx/legacy.py @@ -0,0 +1,267 @@ +# This source code is part of the Biotite package and is distributed +# under the 3-Clause BSD License. Please see 'LICENSE.rst' for further +# information. + +__name__ = "biotite.structure.io.pdbx" +__author__ = "Patrick Kunzmann" +__all__ = ["PDBxFile"] + +import copy +from collections.abc import MutableMapping +import warnings +from .cif import CIFFile, CIFBlock, CIFCategory, CIFColumn +from ....file import File, InvalidFileError + + +class PDBxFile(File, MutableMapping): + """ + This class represents the legacy interface to CIF files. + + The categories of the file can be accessed using the + :meth:`get_category()`/:meth:`set_category()` methods. + The content of each category is represented by a dictionary. + The dictionary contains the entry + (e.g. *label_entity_id* in *atom_site*) as key. + The corresponding values are either strings in *non-looped* + categories, or 1-D numpy arrays of string objects in case of + *looped* categories. + + A category can be changed or added using :meth:`set_category()`: + If a string-valued dictionary is provided, a *non-looped* category + will be created; if an array-valued dictionary is given, a + *looped* category will be created. In case of arrays, it is + important that all arrays have the same size. + + Alternatively, The content of this file can also be read/write + accessed using dictionary-like indexing: + You can either provide a data block and a category or only a + category, in which case the first data block is taken. + + DEPRECATED: Use :class:`CIFFile` instead. + + Notes + ----- + This class is also able to detect and parse multiline entries in the + file. However, when writing a category no multiline values are used. + This could lead to long lines. + + This class uses a lazy category dictionary creation: When reading + the file only the line positions of all categories are checked. The + time consuming task of dictionary creation is done when + :meth:`get_category()` is called. + + Examples + -------- + Read the file and get author names: + + >>> import os.path + >>> file = PDBxFile.read(os.path.join(path_to_structures, "1l2y.cif")) + >>> author_dict = file.get_category("citation_author", block="1L2Y") + >>> print(author_dict["name"]) + ['Neidigh, J.W.' 'Fesinmeyer, R.M.' 'Andersen, N.H.'] + + Dictionary style indexing, no specification of data block: + + >>> print(file["citation_author"]["name"]) + ['Neidigh, J.W.' 'Fesinmeyer, R.M.' 'Andersen, N.H.'] + + Get the structure from the file: + + >>> arr = get_structure(file) + >>> print(type(arr).__name__) + AtomArrayStack + >>> arr = get_structure(file, model=1) + >>> print(type(arr).__name__) + AtomArray + + Modify atom array and write it back into the file: + + >>> arr_mod = rotate(arr, [1,2,3]) + >>> set_structure(file, arr_mod) + >>> file.write(os.path.join(path_to_directory, "1l2y_mod.cif")) + """ + + def __init__(self): + warnings.warn( + "'PDBxFile' is deprecated, use 'CIFFile' instead", + DeprecationWarning + ) + super().__init__() + self._cif_file = CIFFile() + + @property + def cif_file(self): + return self._cif_file + + @property + def lines(self): + return self._cif_file.lines + + @classmethod + def read(cls, file): + """ + Read a PDBx/mmCIF file. + + Parameters + ---------- + file : file-like object or str + The file to be read. + Alternatively a file path can be supplied. + + Returns + ------- + file_object : PDBxFile + The parsed file. + """ + pdbx_file = PDBxFile() + pdbx_file._cif_file = CIFFile.read(file) + return pdbx_file + + def write(self, file): + self._cif_file.write(file) + + + def get_block_names(self): + """ + Get the names of all data blocks in the file. + + Returns + ------- + blocks : list + List of data block names. + """ + return sorted(self._cif_file.keys()) + + def get_category(self, category, block=None, expect_looped=False): + """ + Get the dictionary for a given category. + + Parameters + ---------- + category : string + The name of the category. The leading underscore is omitted. + block : string, optional + The name of the data block. Default is the first + (and most times only) data block of the file. + expect_looped : bool, optional + If set to true, the returned dictionary will always contain + arrays (only if the category exists): + If the category is *non-looped*, each array will contain + only one element. + + Returns + ------- + category_dict : dict of (str or ndarray, dtype=str) or None + A entry keyed dictionary. The corresponding values are + strings or array of strings for *non-looped* and + *looped* categories, respectively. + Returns None, if the data block does not contain the given + category. + """ + if block is None: + try: + block = self.get_block_names()[0] + except IndexError: + raise InvalidFileError("File is empty") + + if category not in self._cif_file[block]: + return None + + category_dict = {} + for column_name, column in self._cif_file[block][category].items(): + if not expect_looped and len(column) == 1: + category_dict[column_name] = column.as_item() + else: + category_dict[column_name] = column.as_array() + return category_dict + + def set_category(self, category, category_dict, block=None): + """ + Set the content of a category. + + If the category is already existing, all lines corresponding + to the category are replaced. Otherwise a new category is + created and the lines are appended at the end of the data block. + + Parameters + ---------- + category : string + The name of the category. The leading underscore is omitted. + category_dict : dict + The category content. The dictionary must have strings + (subcategories) as keys and strings or :class:`ndarray` + objects as values. + block : string, optional + The name of the data block. Default is the first + (and most times only) data block of the file. If the + block is not contained in the file yet, a new block is + appended at the end of the file. + """ + if block is None: + try: + block = self.get_block_names()[0] + except IndexError: + raise InvalidFileError( + "File is empty, give an explicit data block" + ) + + if block not in self._cif_file: + self._cif_file = CIFBlock() + self._cif_file[block][category] = CIFCategory({ + column_name: CIFColumn(array) + for column_name, array in category_dict.items() + }) + + def __copy_fill__(self, clone): + super().__copy_fill__(clone) + clone._cif_file = copy.deepcopy(self._cif_file) + + def __setitem__(self, index, item): + block, category_name = self._full_index(index) + self.set_category(category_name, item, block=block) + + def __getitem__(self, index): + block, category_name = self._full_index(index) + return self.get_category(category_name, block=block) + + def __delitem__(self, index): + block, category_name = self._full_index(index) + del self._cif_file[block][category_name] + + def __contains__(self, index): + block, category_name = self._full_index(index) + return (block, category_name) in self._categories + + def __iter__(self): + try: + block = self.get_block_names()[0] + except IndexError: + raise InvalidFileError( + "File is empty, give an explicit data block" + ) + + return iter(self._cif_file[block]) + + def __len__(self): + try: + block = self.get_block_names()[0] + except IndexError: + raise InvalidFileError( + "File is empty, give an explicit data block" + ) + + return len(self._cif_file[block]) + + def _full_index(self, index): + """ + Converts a an integer or tuple index into a block and a category + name. + """ + if isinstance(index, tuple): + return index[0], index[1] + elif isinstance(index, str): + return self.get_block_names()[0], index + else: + raise TypeError( + f"'{type(index).__name__}' is an invalid index type" + ) \ No newline at end of file diff --git a/tests/application/data/2rtg.bcif b/tests/application/data/2rtg.bcif new file mode 100644 index 000000000..958d68b99 Binary files /dev/null and b/tests/application/data/2rtg.bcif differ diff --git a/tests/application/test_dssp.py b/tests/application/test_dssp.py index 941e4223c..f10e96be3 100644 --- a/tests/application/test_dssp.py +++ b/tests/application/test_dssp.py @@ -9,6 +9,7 @@ import pytest import biotite.structure as struc import biotite.structure.io as strucio +import biotite.structure.io.pdbx as pdbx import biotite.structure.io.mmtf as mmtf from biotite.application.dssp import DsspApp from ..util import data_dir, is_not_installed @@ -46,7 +47,7 @@ def test_dssp(path): return sse = np.array([sec_struct_codes[code] for code in sse], dtype="U1") - + chain = array[array.chain_id == first_chain_id] sse_from_app = DsspApp.annotate_sse(chain) # PDB uses different DSSP version -> slight differences possible @@ -56,19 +57,19 @@ def test_dssp(path): @pytest.mark.skipif(is_not_installed("mkdssp"), reason="DSSP is not installed") def test_multiple_chains(): - atoms = mmtf.get_structure( - mmtf.MMTFFile.read(join(data_dir("structure"), "1igy.mmtf")), + atoms = pdbx.get_structure( + pdbx.BinaryCIFFile.read(join(data_dir("structure"), "1igy.bcif")), model=1 ) atoms = atoms[struc.filter_canonical_amino_acids(atoms)] sse = DsspApp.annotate_sse(atoms) - assert np.all(np.isin(sse, ["C", "H", "B", "E", "G", "I", "T", "S"])) + assert np.all(np.isin(sse, ["C", "H", "B", "E", "G", "I", "T", "S"])) assert len(sse) == struc.get_residue_count(atoms) @pytest.mark.skipif(is_not_installed("mkdssp"), reason="DSSP is not installed") def test_invalid_structure(): - array = strucio.load_structure(join(data_dir("structure"), "5ugo.mmtf")) + array = strucio.load_structure(join(data_dir("structure"), "5ugo.bcif")) # Get DNA chain -> Invalid for DSSP chain = array[array.chain_id == "T"] with pytest.raises(SubprocessError): diff --git a/tests/database/test_rcsb.py b/tests/database/test_rcsb.py index ddd3919d5..715bb0dc5 100644 --- a/tests/database/test_rcsb.py +++ b/tests/database/test_rcsb.py @@ -28,7 +28,7 @@ ) @pytest.mark.parametrize( "format, as_file_like", - itertools.product(["pdb", "cif", "mmtf", "fasta"], [False, True]) + itertools.product(["pdb", "cif", "bcif", "mmtf", "fasta"], [False, True]) ) def test_fetch(format, as_file_like): path = None if as_file_like else tempfile.gettempdir() @@ -39,6 +39,9 @@ def test_fetch(format, as_file_like): elif format == "pdbx": file = pdbx.PDBxFile.read(file_path_or_obj) pdbx.get_structure(file) + elif format == "bcif": + file = pdbx.BinaryCIFFile.read(file_path_or_obj) + pdbx.get_structure(file) elif format == "mmtf": file = mmtf.MMTFFile.read(file_path_or_obj) mmtf.get_structure(file) @@ -52,10 +55,10 @@ def test_fetch(format, as_file_like): cannot_connect_to(RCSB_URL), reason="RCSB PDB is not available" ) -@pytest.mark.parametrize("format", ["pdb", "cif", "mmtf", "fasta"]) +@pytest.mark.parametrize("format", ["pdb", "cif", "bcif", "mmtf", "fasta"]) def test_fetch_invalid(format): with pytest.raises(RequestError): - file = rcsb.fetch( + rcsb.fetch( "xxxx", format, tempfile.gettempdir(), overwrite=True ) diff --git a/tests/structure/data/1aki.bcif b/tests/structure/data/1aki.bcif new file mode 100644 index 000000000..30c0d33fc Binary files /dev/null and b/tests/structure/data/1aki.bcif differ diff --git a/tests/structure/data/1aki.cif b/tests/structure/data/1aki.cif index df2e59464..7a64ccf01 100644 --- a/tests/structure/data/1aki.cif +++ b/tests/structure/data/1aki.cif @@ -3,25 +3,29 @@ data_1AKI _entry.id 1AKI # _audit_conform.dict_name mmcif_pdbx.dic -_audit_conform.dict_version 5.279 +_audit_conform.dict_version 5.375 _audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic # loop_ _database_2.database_id _database_2.database_code -PDB 1AKI -WWPDB D_1000170929 +_database_2.pdbx_database_accession +_database_2.pdbx_DOI +PDB 1AKI pdb_00001aki 10.2210/pdb1aki/pdb +WWPDB D_1000170929 ? ? # _pdbx_database_status.status_code REL _pdbx_database_status.entry_id 1AKI _pdbx_database_status.recvd_initial_deposition_date 1997-05-19 _pdbx_database_status.deposit_site ? -_pdbx_database_status.process_site ? +_pdbx_database_status.process_site BNL _pdbx_database_status.status_code_sf REL _pdbx_database_status.status_code_mr ? _pdbx_database_status.SG_entry ? _pdbx_database_status.pdb_format_compatible Y _pdbx_database_status.status_code_cs ? +_pdbx_database_status.status_code_nmr_data ? +_pdbx_database_status.methods_development_category ? # loop_ _audit_author.name @@ -51,10 +55,11 @@ loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal -primary 'Artymiuk, P.J.' 1 -primary 'Blake, C.C.F.' 2 -primary 'Rice, D.W.' 3 -primary 'Wilson, K.S.' 4 +_citation_author.identifier_ORCID +primary 'Artymiuk, P.J.' 1 ? +primary 'Blake, C.C.F.' 2 ? +primary 'Rice, D.W.' 3 ? +primary 'Wilson, K.S.' 4 ? # _cell.entry_id 1AKI _cell.length_a 59.062 @@ -496,7 +501,6 @@ p_special_tor ? ? ? ? 'X-RAY DIFFRACTION' ? # _struct.entry_id 1AKI _struct.title 'THE STRUCTURE OF THE ORTHORHOMBIC FORM OF HEN EGG-WHITE LYSOZYME AT 1.5 ANGSTROMS RESOLUTION' -_struct.pdbx_descriptor LYSOZYME _struct.pdbx_model_details ? _struct.pdbx_CASP_flag ? _struct.pdbx_model_type_details ? @@ -585,10 +589,11 @@ _struct_conn.pdbx_ptnr3_PDB_ins_code _struct_conn.details _struct_conn.pdbx_dist_value _struct_conn.pdbx_value_order -disulf1 disulf ? ? A CYS 6 SG ? ? ? 1_555 A CYS 127 SG ? ? A CYS 6 A CYS 127 1_555 ? ? ? ? ? ? ? 1.970 ? -disulf2 disulf ? ? A CYS 30 SG ? ? ? 1_555 A CYS 115 SG ? ? A CYS 30 A CYS 115 1_555 ? ? ? ? ? ? ? 2.001 ? -disulf3 disulf ? ? A CYS 64 SG ? ? ? 1_555 A CYS 80 SG ? ? A CYS 64 A CYS 80 1_555 ? ? ? ? ? ? ? 1.987 ? -disulf4 disulf ? ? A CYS 76 SG ? ? ? 1_555 A CYS 94 SG ? ? A CYS 76 A CYS 94 1_555 ? ? ? ? ? ? ? 2.018 ? +_struct_conn.pdbx_role +disulf1 disulf ? ? A CYS 6 SG ? ? ? 1_555 A CYS 127 SG ? ? A CYS 6 A CYS 127 1_555 ? ? ? ? ? ? ? 1.970 ? ? +disulf2 disulf ? ? A CYS 30 SG ? ? ? 1_555 A CYS 115 SG ? ? A CYS 30 A CYS 115 1_555 ? ? ? ? ? ? ? 2.001 ? ? +disulf3 disulf ? ? A CYS 64 SG ? ? ? 1_555 A CYS 80 SG ? ? A CYS 64 A CYS 80 1_555 ? ? ? ? ? ? ? 1.987 ? ? +disulf4 disulf ? ? A CYS 76 SG ? ? ? 1_555 A CYS 94 SG ? ? A CYS 76 A CYS 94 1_555 ? ? ? ? ? ? ? 2.018 ? ? # _struct_conn_type.id disulf _struct_conn_type.criteria ? @@ -2053,6 +2058,7 @@ _pdbx_audit_revision_history.revision_date 1 'Structure model' 1 0 1997-11-19 2 'Structure model' 1 1 2008-03-24 3 'Structure model' 1 2 2011-07-13 +4 'Structure model' 1 3 2023-08-02 # _pdbx_audit_revision_details.ordinal 1 _pdbx_audit_revision_details.revision_ordinal 1 @@ -2060,6 +2066,7 @@ _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 @@ -2068,6 +2075,29 @@ _pdbx_audit_revision_group.data_content_type _pdbx_audit_revision_group.group 1 2 'Structure model' 'Version format compliance' 2 3 'Structure model' 'Version format compliance' +3 4 'Structure model' 'Database references' +4 4 'Structure model' Other +5 4 'Structure model' 'Refinement description' +# +loop_ +_pdbx_audit_revision_category.ordinal +_pdbx_audit_revision_category.revision_ordinal +_pdbx_audit_revision_category.data_content_type +_pdbx_audit_revision_category.category +1 4 'Structure model' database_2 +2 4 'Structure model' pdbx_database_status +3 4 'Structure model' pdbx_initial_refinement_model +4 4 'Structure model' software +# +loop_ +_pdbx_audit_revision_item.ordinal +_pdbx_audit_revision_item.revision_ordinal +_pdbx_audit_revision_item.data_content_type +_pdbx_audit_revision_item.item +1 4 'Structure model' '_database_2.pdbx_DOI' +2 4 'Structure model' '_database_2.pdbx_database_accession' +3 4 'Structure model' '_pdbx_database_status.process_site' +4 4 'Structure model' '_software.name' # loop_ _software.name @@ -2076,12 +2106,12 @@ _software.version _software.citation_id _software.pdbx_ordinal RIGAKU 'data collection' . ? 1 -BIOTEX 'data reduction' . ? 2 +bioteX 'data reduction' . ? 2 X-PLOR 'model building' . ? 3 GPRLSA refinement . ? 4 X-PLOR refinement . ? 5 RIGAKU 'data reduction' . ? 6 -BIOTEX 'data scaling' . ? 7 +bioteX 'data scaling' . ? 7 X-PLOR phasing . ? 8 # _pdbx_validate_close_contact.id 1 @@ -2190,3 +2220,10 @@ _pdbx_entity_nonpoly.entity_id 2 _pdbx_entity_nonpoly.name water _pdbx_entity_nonpoly.comp_id HOH # +_pdbx_initial_refinement_model.id 1 +_pdbx_initial_refinement_model.entity_id_list ? +_pdbx_initial_refinement_model.type 'experimental model' +_pdbx_initial_refinement_model.source_name PDB +_pdbx_initial_refinement_model.accession_code 2LZH +_pdbx_initial_refinement_model.details 'PDB ENTRY 2LZH' +# diff --git a/tests/structure/data/1aki.pdb b/tests/structure/data/1aki.pdb index 5228267a3..6495b6183 100644 --- a/tests/structure/data/1aki.pdb +++ b/tests/structure/data/1aki.pdb @@ -1,6 +1,6 @@ HEADER HYDROLASE 19-MAY-97 1AKI -TITLE THE STRUCTURE OF THE ORTHORHOMBIC FORM OF HEN EGG-WHITE -TITLE 2 LYSOZYME AT 1.5 ANGSTROMS RESOLUTION +TITLE THE STRUCTURE OF THE ORTHORHOMBIC FORM OF HEN EGG-WHITE LYSOZYME AT +TITLE 2 1.5 ANGSTROMS RESOLUTION COMPND MOL_ID: 1; COMPND 2 MOLECULE: LYSOZYME; COMPND 3 CHAIN: A; @@ -13,20 +13,19 @@ SOURCE 5 CELL: EGG KEYWDS HYDROLASE, GLYCOSIDASE EXPDTA X-RAY DIFFRACTION AUTHOR D.CARTER,J.HE,J.R.RUBLE,B.WRIGHT +REVDAT 3 02-AUG-23 1AKI 1 REMARK REVDAT 2 24-FEB-09 1AKI 1 VERSN REVDAT 1 19-NOV-97 1AKI 0 JRNL AUTH P.J.ARTYMIUK,C.C.F.BLAKE,D.W.RICE,K.S.WILSON -JRNL TITL THE STRUCTURES OF THE MONOCLINIC AND ORTHORHOMBIC -JRNL TITL 2 FORMS OF HEN EGG-WHITE LYSOZYME AT 6 ANGSTROMS -JRNL TITL 3 RESOLUTION +JRNL TITL THE STRUCTURES OF THE MONOCLINIC AND ORTHORHOMBIC FORMS OF +JRNL TITL 2 HEN EGG-WHITE LYSOZYME AT 6 ANGSTROMS RESOLUTION JRNL REF ACTA CRYSTALLOGR.,SECT.B V. 38 778 1982 JRNL REFN ISSN 0108-7681 -REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 1.50 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. -REMARK 3 PROGRAM : GPRLSA, X-PLOR +REMARK 3 PROGRAM : GPRLSA REMARK 3 AUTHORS : FUREY REMARK 3 REMARK 3 DATA USED IN REFINEMENT. @@ -73,7 +72,7 @@ REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM SIGMAA (A) : NULL -REMARK 3 LOW RESOLUTION CUTOFF (A) : 10.00 +REMARK 3 LOW RESOLUTION CUTOFF (A) : 10.0 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 DISTANCE RESTRAINTS. RMS SIGMA @@ -105,9 +104,10 @@ REMARK 3 SIDE-CHAIN ANGLE (A**2) : 3.600 ; 3.000 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 -REMARK 4 1AKI COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 +REMARK 4 1AKI COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. +REMARK 100 THE DEPOSITION ID IS D_1000170929. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION @@ -127,7 +127,7 @@ REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : IMAGE PLATE REMARK 200 DETECTOR MANUFACTURER : RIGAKU RAXIS IIC -REMARK 200 INTENSITY-INTEGRATION SOFTWARE : RIGAKU +REMARK 200 INTENSITY-INTEGRATION SOFTWARE : BIOTEX, RIGAKU REMARK 200 DATA SCALING SOFTWARE : BIOTEX REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 20571 @@ -263,7 +263,7 @@ REMARK 500 ARG A 14 NE - CZ - NH1 ANGL. DEV. = -4.2 DEGREES REMARK 500 ASP A 18 CB - CG - OD1 ANGL. DEV. = 6.1 DEGREES REMARK 500 ARG A 21 CD - NE - CZ ANGL. DEV. = 13.6 DEGREES REMARK 500 ARG A 21 NE - CZ - NH2 ANGL. DEV. = 5.1 DEGREES -REMARK 500 ARG A 45 NE - CZ - NH1 ANGL. DEV. = 4.6 DEGREES +REMARK 500 ARG A 45 NE - CZ - NH1 ANGL. DEV. = 4.7 DEGREES REMARK 500 ARG A 45 NE - CZ - NH2 ANGL. DEV. = -5.7 DEGREES REMARK 500 ASP A 66 CB - CG - OD1 ANGL. DEV. = 6.6 DEGREES REMARK 500 ASP A 66 CB - CG - OD2 ANGL. DEV. = -7.2 DEGREES @@ -289,12 +289,12 @@ REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE -REMARK 500 ARG A 14 0.12 SIDE_CHAIN -REMARK 500 ARG A 21 0.21 SIDE_CHAIN -REMARK 500 ARG A 68 0.15 SIDE_CHAIN -REMARK 500 ARG A 73 0.25 SIDE_CHAIN -REMARK 500 ARG A 112 0.15 SIDE_CHAIN -REMARK 500 ARG A 114 0.13 SIDE_CHAIN +REMARK 500 ARG A 14 0.12 SIDE CHAIN +REMARK 500 ARG A 21 0.21 SIDE CHAIN +REMARK 500 ARG A 68 0.15 SIDE CHAIN +REMARK 500 ARG A 73 0.25 SIDE CHAIN +REMARK 500 ARG A 112 0.15 SIDE CHAIN +REMARK 500 ARG A 114 0.13 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 500 @@ -302,7 +302,7 @@ REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY REMARK 500 REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY -REMARK 500 TORSION, C(I) - CA(I) - N(I+1) - O(I), GREATER +REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME; REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 500 I=INSERTION CODE). diff --git a/tests/structure/data/1crr.bcif b/tests/structure/data/1crr.bcif new file mode 100644 index 000000000..0ae2dbc31 Binary files /dev/null and b/tests/structure/data/1crr.bcif differ diff --git a/tests/structure/data/1dix.bcif b/tests/structure/data/1dix.bcif new file mode 100644 index 000000000..cf9eae8cd Binary files /dev/null and b/tests/structure/data/1dix.bcif differ diff --git a/tests/structure/data/1f2n.bcif b/tests/structure/data/1f2n.bcif new file mode 100644 index 000000000..57e4b59eb Binary files /dev/null and b/tests/structure/data/1f2n.bcif differ diff --git a/tests/structure/data/1f2n.cif b/tests/structure/data/1f2n.cif index 653a9035c..78999680e 100644 --- a/tests/structure/data/1f2n.cif +++ b/tests/structure/data/1f2n.cif @@ -3,15 +3,107 @@ data_1F2N _entry.id 1F2N # _audit_conform.dict_name mmcif_pdbx.dic -_audit_conform.dict_version 5.281 +_audit_conform.dict_version 5.385 _audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic # loop_ _database_2.database_id _database_2.database_code -PDB 1F2N -RCSB RCSB011168 -WWPDB D_1000011168 +_database_2.pdbx_database_accession +_database_2.pdbx_DOI +PDB 1F2N pdb_00001f2n 10.2210/pdb1f2n/pdb +RCSB RCSB011168 ? ? +WWPDB D_1000011168 ? ? +# +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 2000-11-01 +2 'Structure model' 1 1 2008-04-27 +3 'Structure model' 1 2 2011-07-13 +4 'Structure model' 1 3 2024-02-07 +# +_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' 'Data collection' +4 4 'Structure model' 'Database references' +5 4 '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' chem_comp_atom +2 4 'Structure model' chem_comp_bond +3 4 'Structure model' database_2 +4 4 'Structure model' pdbx_struct_conn_angle +5 4 'Structure model' pdbx_struct_oper_list +6 4 'Structure model' struct_conn +7 4 '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' '_database_2.pdbx_DOI' +2 4 'Structure model' '_database_2.pdbx_database_accession' +3 4 'Structure model' '_pdbx_struct_conn_angle.ptnr1_auth_asym_id' +4 4 'Structure model' '_pdbx_struct_conn_angle.ptnr1_auth_comp_id' +5 4 'Structure model' '_pdbx_struct_conn_angle.ptnr1_auth_seq_id' +6 4 'Structure model' '_pdbx_struct_conn_angle.ptnr1_label_asym_id' +7 4 'Structure model' '_pdbx_struct_conn_angle.ptnr1_label_atom_id' +8 4 'Structure model' '_pdbx_struct_conn_angle.ptnr1_label_comp_id' +9 4 'Structure model' '_pdbx_struct_conn_angle.ptnr1_label_seq_id' +10 4 'Structure model' '_pdbx_struct_conn_angle.ptnr2_auth_asym_id' +11 4 'Structure model' '_pdbx_struct_conn_angle.ptnr2_auth_seq_id' +12 4 'Structure model' '_pdbx_struct_conn_angle.ptnr2_label_asym_id' +13 4 'Structure model' '_pdbx_struct_conn_angle.ptnr3_auth_asym_id' +14 4 'Structure model' '_pdbx_struct_conn_angle.ptnr3_auth_comp_id' +15 4 'Structure model' '_pdbx_struct_conn_angle.ptnr3_auth_seq_id' +16 4 'Structure model' '_pdbx_struct_conn_angle.ptnr3_label_asym_id' +17 4 'Structure model' '_pdbx_struct_conn_angle.ptnr3_label_atom_id' +18 4 'Structure model' '_pdbx_struct_conn_angle.ptnr3_label_comp_id' +19 4 'Structure model' '_pdbx_struct_conn_angle.ptnr3_label_seq_id' +20 4 'Structure model' '_pdbx_struct_conn_angle.value' +21 4 'Structure model' '_pdbx_struct_oper_list.name' +22 4 'Structure model' '_pdbx_struct_oper_list.symmetry_operation' +23 4 'Structure model' '_pdbx_struct_oper_list.type' +24 4 'Structure model' '_struct_conn.pdbx_dist_value' +25 4 'Structure model' '_struct_conn.ptnr1_auth_asym_id' +26 4 'Structure model' '_struct_conn.ptnr1_auth_comp_id' +27 4 'Structure model' '_struct_conn.ptnr1_auth_seq_id' +28 4 'Structure model' '_struct_conn.ptnr1_label_asym_id' +29 4 'Structure model' '_struct_conn.ptnr1_label_atom_id' +30 4 'Structure model' '_struct_conn.ptnr1_label_comp_id' +31 4 'Structure model' '_struct_conn.ptnr1_label_seq_id' +32 4 'Structure model' '_struct_conn.ptnr2_auth_asym_id' +33 4 'Structure model' '_struct_conn.ptnr2_auth_comp_id' +34 4 'Structure model' '_struct_conn.ptnr2_auth_seq_id' +35 4 'Structure model' '_struct_conn.ptnr2_label_asym_id' +36 4 'Structure model' '_struct_conn.ptnr2_label_atom_id' +37 4 'Structure model' '_struct_conn.ptnr2_label_comp_id' +38 4 'Structure model' '_struct_conn.ptnr2_label_seq_id' +39 4 'Structure model' '_struct_site.pdbx_auth_asym_id' +40 4 'Structure model' '_struct_site.pdbx_auth_comp_id' +41 4 'Structure model' '_struct_site.pdbx_auth_seq_id' # _pdbx_database_status.status_code REL _pdbx_database_status.entry_id 1F2N @@ -23,6 +115,8 @@ _pdbx_database_status.status_code_mr ? _pdbx_database_status.SG_entry . _pdbx_database_status.pdb_format_compatible Y _pdbx_database_status.status_code_cs ? +_pdbx_database_status.status_code_nmr_data ? +_pdbx_database_status.methods_development_category ? # loop_ _audit_author.name @@ -61,36 +155,21 @@ loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal -primary 'Qu, C.' 1 -primary 'Liljas, L.' 2 -primary 'Opalka, N.' 3 -primary 'Brugidou, C.' 4 -primary 'Yeager, M.' 5 -primary 'Beachy, R.N.' 6 -primary 'Fauquet, C.M.' 7 -primary 'Johnson, J.E.' 8 -primary 'Lin, T.' 9 -1 'YASSI, M.N.' 10 -1 'RITZENTHALER, C.' 11 -1 'BRUGIDOU, C.' 12 -1 'FAUQUET, C.' 13 -1 'BEACHY, R.N.' 14 -# -_cell.entry_id 1F2N -_cell.length_a 283.500 -_cell.length_b 401.800 -_cell.length_c 284.000 -_cell.angle_alpha 90.00 -_cell.angle_beta 89.40 -_cell.angle_gamma 90.00 -_cell.Z_PDB 360 -_cell.pdbx_unique_axis ? -# -_symmetry.entry_id 1F2N -_symmetry.space_group_name_H-M 'P 1 21 1' -_symmetry.pdbx_full_space_group_name_H-M ? -_symmetry.cell_setting ? -_symmetry.Int_Tables_number 4 +_citation_author.identifier_ORCID +primary 'Qu, C.' 1 ? +primary 'Liljas, L.' 2 ? +primary 'Opalka, N.' 3 ? +primary 'Brugidou, C.' 4 ? +primary 'Yeager, M.' 5 ? +primary 'Beachy, R.N.' 6 ? +primary 'Fauquet, C.M.' 7 ? +primary 'Johnson, J.E.' 8 ? +primary 'Lin, T.' 9 ? +1 'YASSI, M.N.' 10 ? +1 'RITZENTHALER, C.' 11 ? +1 'BRUGIDOU, C.' 12 ? +1 'FAUQUET, C.' 13 ? +1 'BEACHY, R.N.' 14 ? # loop_ _entity.id @@ -127,6 +206,13 @@ _entity_poly.pdbx_strand_id A,B,C _entity_poly.pdbx_target_identifier ? # loop_ +_pdbx_entity_nonpoly.entity_id +_pdbx_entity_nonpoly.name +_pdbx_entity_nonpoly.comp_id +2 'CALCIUM ION' CA +3 water HOH +# +loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id @@ -396,35 +482,6 @@ _entity_src_nat.pdbx_plasmid_name ? _entity_src_nat.pdbx_plasmid_details ? _entity_src_nat.details ? # -_struct_ref.id 1 -_struct_ref.db_name UNP -_struct_ref.db_code Q86527_9VIRU -_struct_ref.pdbx_db_accession Q86527 -_struct_ref.entity_id 1 -_struct_ref.pdbx_align_begin 2 -_struct_ref.pdbx_db_isoform ? -_struct_ref.pdbx_seq_one_letter_code ? -# -loop_ -_struct_ref_seq.align_id -_struct_ref_seq.ref_id -_struct_ref_seq.pdbx_PDB_id_code -_struct_ref_seq.pdbx_strand_id -_struct_ref_seq.seq_align_beg -_struct_ref_seq.pdbx_seq_align_beg_ins_code -_struct_ref_seq.seq_align_end -_struct_ref_seq.pdbx_seq_align_end_ins_code -_struct_ref_seq.pdbx_db_accession -_struct_ref_seq.db_align_beg -_struct_ref_seq.pdbx_db_align_beg_ins_code -_struct_ref_seq.db_align_end -_struct_ref_seq.pdbx_db_align_end_ins_code -_struct_ref_seq.pdbx_auth_seq_align_beg -_struct_ref_seq.pdbx_auth_seq_align_end -1 1 1F2N A 1 ? 238 ? Q86527 2 ? 239 ? 1 238 -2 1 1F2N B 1 ? 238 ? Q86527 2 ? 239 ? 1 238 -3 1 1F2N C 1 ? 238 ? Q86527 2 ? 239 ? 1 238 -# loop_ _chem_comp.id _chem_comp.type @@ -456,5437 +513,6 @@ 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 1F2N -_exptl.method 'X-RAY DIFFRACTION' -_exptl.crystals_number 1 -# -_exptl_crystal.id 1 -_exptl_crystal.density_meas ? -_exptl_crystal.density_percent_sol ? -_exptl_crystal.density_Matthews ? -_exptl_crystal.description ? -# -_exptl_crystal_grow.crystal_id 1 -_exptl_crystal_grow.method 'VAPOR DIFFUSION, HANGING DROP' -_exptl_crystal_grow.pH 3.0 -_exptl_crystal_grow.temp 293.0 -_exptl_crystal_grow.temp_details ? -_exptl_crystal_grow.pdbx_details -;3.6% (w/v) PEG 8000, -200 mM lithium sulfate, -50 mM sodium citrate, pH 3.0, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K -; -_exptl_crystal_grow.pdbx_pH_range . -# -_diffrn.id 1 -_diffrn.ambient_temp 98.0 -_diffrn.ambient_temp_details ? -_diffrn.crystal_id 1 -# -_diffrn_detector.diffrn_id 1 -_diffrn_detector.detector 'IMAGE PLATE' -_diffrn_detector.type FUJI -_diffrn_detector.pdbx_collection_date 1997-01-23 -_diffrn_detector.details ? -# -_diffrn_radiation.diffrn_id 1 -_diffrn_radiation.wavelength_id 1 -_diffrn_radiation.monochromator ? -_diffrn_radiation.pdbx_monochromatic_or_laue_m_l M -_diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' -_diffrn_radiation.pdbx_scattering_type x-ray -# -_diffrn_radiation_wavelength.id 1 -_diffrn_radiation_wavelength.wavelength 0.918 -_diffrn_radiation_wavelength.wt 1.0 -# -_diffrn_source.diffrn_id 1 -_diffrn_source.source SYNCHROTRON -_diffrn_source.type 'CHESS BEAMLINE F1' -_diffrn_source.pdbx_wavelength 0.918 -_diffrn_source.pdbx_synchrotron_site CHESS -_diffrn_source.pdbx_synchrotron_beamline F1 -_diffrn_source.pdbx_wavelength_list ? -# -_reflns.entry_id 1F2N -_reflns.observed_criterion_sigma_I -3.0 -_reflns.observed_criterion_sigma_F ? -_reflns.d_resolution_low 50.0 -_reflns.d_resolution_high 2.8 -_reflns.number_obs 739272 -_reflns.number_all 739272 -_reflns.percent_possible_obs 48.7 -_reflns.pdbx_Rmerge_I_obs 0.072 -_reflns.pdbx_Rsym_value ? -_reflns.pdbx_netI_over_sigmaI 10.5 -_reflns.B_iso_Wilson_estimate 48.6 -_reflns.pdbx_redundancy 1.9 -_reflns.R_free_details ? -_reflns.limit_h_max ? -_reflns.limit_h_min ? -_reflns.limit_k_max ? -_reflns.limit_k_min ? -_reflns.limit_l_max ? -_reflns.limit_l_min ? -_reflns.observed_criterion_F_max ? -_reflns.observed_criterion_F_min ? -_reflns.pdbx_diffrn_id 1 -_reflns.pdbx_ordinal 1 -# -_reflns_shell.d_res_high 2.8 -_reflns_shell.d_res_low 2.83 -_reflns_shell.percent_possible_obs ? -_reflns_shell.percent_possible_all 2.8 -_reflns_shell.Rmerge_I_obs 0.257 -_reflns_shell.meanI_over_sigI_obs ? -_reflns_shell.pdbx_Rsym_value ? -_reflns_shell.pdbx_redundancy 1.0 -_reflns_shell.number_unique_all 1399 -_reflns_shell.pdbx_diffrn_id ? -_reflns_shell.pdbx_ordinal 1 -# -_refine.entry_id 1F2N -_refine.ls_number_reflns_obs 567810 -_refine.ls_number_reflns_all 738802 -_refine.pdbx_ls_sigma_I ? -_refine.pdbx_ls_sigma_F 4.0 -_refine.pdbx_data_cutoff_high_absF ? -_refine.pdbx_data_cutoff_low_absF ? -_refine.ls_d_res_low 30.0 -_refine.ls_d_res_high 2.8 -_refine.ls_percent_reflns_obs 37.2 -_refine.ls_R_factor_obs 0.227 -_refine.ls_R_factor_all 0.246 -_refine.ls_R_factor_R_work 0.218 -_refine.ls_R_factor_R_free 0.219 -_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 56852 -_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 '60-fold non crystallographic symmetry constraints' -_refine.pdbx_starting_model ? -_refine.pdbx_method_to_determine_struct ? -_refine.pdbx_isotropic_thermal_model ? -_refine.pdbx_stereochemistry_target_values 'Engh & Huber' -_refine.pdbx_stereochem_target_val_spec_case ? -_refine.pdbx_R_Free_selection_details RANDOM -_refine.pdbx_overall_ESU_R_Free ? -_refine.overall_SU_B ? -_refine.ls_redundancy_reflns_obs ? -_refine.B_iso_min ? -_refine.B_iso_max ? -_refine.overall_SU_ML ? -_refine.pdbx_overall_ESU_R ? -_refine.pdbx_data_cutoff_high_rms_absF ? -_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 4528 -_refine_hist.pdbx_number_atoms_nucleic_acid 0 -_refine_hist.pdbx_number_atoms_ligand 3 -_refine_hist.number_atoms_solvent 199 -_refine_hist.number_atoms_total 4730 -_refine_hist.d_res_high 2.8 -_refine_hist.d_res_low 30.0 -# -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 -x_bond_d 0.008 ? ? ? 'X-RAY DIFFRACTION' ? -x_angle_deg 1.40 ? ? ? 'X-RAY DIFFRACTION' ? -x_torsion_deg 28.0 ? ? ? 'X-RAY DIFFRACTION' ? -x_torsion_impr_deg 0.73 ? ? ? 'X-RAY DIFFRACTION' ? -# -loop_ -_struct_ncs_oper.id -_struct_ncs_oper.code -_struct_ncs_oper.details -_struct_ncs_oper.matrix[1][1] -_struct_ncs_oper.matrix[1][2] -_struct_ncs_oper.matrix[1][3] -_struct_ncs_oper.matrix[2][1] -_struct_ncs_oper.matrix[2][2] -_struct_ncs_oper.matrix[2][3] -_struct_ncs_oper.matrix[3][1] -_struct_ncs_oper.matrix[3][2] -_struct_ncs_oper.matrix[3][3] -_struct_ncs_oper.vector[1] -_struct_ncs_oper.vector[2] -_struct_ncs_oper.vector[3] -1 given ? 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000 -0.00000 0.00000 -2 generate ? 0.54724468 -0.80458246 0.23058694 0.72326740 0.31595588 -0.61404898 0.42119774 0.50281105 0.75483343 15.93512 --7.66651 -12.60505 -3 generate ? -0.18532883 -0.57857436 0.79429524 0.36568878 -0.79085076 -0.49074107 0.91209920 0.19951639 0.35814559 27.91731 -9.17669 -19.26273 -4 generate ? -0.18532883 0.36568878 0.91209920 -0.57857436 -0.79085076 0.19951639 0.79429524 -0.49074107 0.35814559 19.38759 -27.25286 -10.77235 -5 generate ? 0.54724468 0.72326740 0.42119774 -0.80458246 0.31595588 0.50281105 0.23058694 -0.61404898 0.75483343 2.13374 -21.58136 1.13267 -6 generate ? -0.98859032 -0.01176587 0.15016908 -0.01176587 -0.98786682 -0.15485709 0.15016908 -0.15485709 0.97645713 -132.69091 12.04486 -9.13799 -7 generate ? -0.48625979 0.86719160 -0.10737855 -0.78615613 -0.38051957 0.48699425 0.38145768 0.32122203 0.86677935 -115.13491 21.38284 -17.86610 -8 generate ? 0.31588073 0.61123925 -0.72567620 -0.50031628 0.75716612 0.41997986 0.80616561 0.23040407 0.54498713 -102.09148 5.63401 -25.17597 -9 generate ? 0.30930030 -0.42590547 -0.85025752 0.45073272 0.85294730 -0.26328865 0.83736094 -0.30180363 0.45578639 -111.58620 -13.43727 -20.96561 -10 generate ? -0.49690714 -0.81094381 -0.30895538 0.75267348 -0.22554237 -0.61855742 0.43193278 -0.53990812 0.72244951 -130.49768 -9.47515 -11.05359 -11 generate ? 0.97865435 -0.12847852 -0.16040242 -0.12847852 -0.99165760 0.01041529 -0.16040242 0.01041529 -0.98699675 13.18230 -8.47490 155.82288 -12 generate ? 0.37507792 -0.90865377 0.18347991 -0.78315590 -0.20471156 0.58716268 -0.49596713 -0.36392513 -0.78840035 31.78414 -13.89884 165.62814 -13 generate ? -0.37465893 -0.49661989 0.78294276 -0.32932750 0.86066556 0.38832743 -0.86670299 -0.11235425 -0.48600663 42.41448 --4.41264 170.45270 -14 generate ? -0.23444536 0.53820630 0.80954886 0.60583125 0.73215880 -0.31130691 -0.76026565 0.41746554 -0.49771343 30.38255 --21.15370 163.62918 -15 generate ? 0.60194824 0.76573018 0.22652947 0.72996275 -0.41263987 -0.54486945 -0.32374789 0.49334128 -0.80734236 12.31607 --13.18876 154.58746 -16 generate ? -0.99006403 0.14024439 0.01023334 0.14024439 0.97952441 0.14444179 0.01023334 0.14444179 -0.98946038 -142.95908 -20.61259 143.68355 -17 generate ? -0.43606281 0.84604463 -0.30668829 0.84604463 0.26927525 -0.46010795 -0.30668829 -0.46010795 -0.83321244 -125.97811 -27.70800 155.21145 -18 generate ? 0.24410703 0.46395500 -0.85156181 0.46395500 -0.82698093 -0.31756621 -0.85156181 -0.31756621 -0.41712610 -116.40901 -10.49089 164.35444 -19 generate ? 0.11047389 -0.47798961 -0.87139053 -0.47798961 -0.79425534 0.37507916 -0.87139053 0.37507916 -0.31621855 -127.47595 7.24528 158.47722 -20 generate ? -0.65228577 -0.67805377 -0.33877183 -0.67805377 0.32222636 0.66061582 -0.33877183 0.66061582 -0.66994059 -143.88479 0.98973 145.70190 -21 generate ? -0.00030420 -0.98893291 -0.14836309 -0.14806215 0.14677239 -0.97802631 0.98897801 0.02166944 -0.14646819 82.97708 -81.66847 11.81285 -22 generate ? -0.77791960 -0.38681301 0.49519368 -0.38681301 -0.32626063 -0.86251359 0.49519368 -0.86251359 0.10418023 92.42401 -90.51192 29.25245 -23 generate ? -0.49690714 0.75267348 0.43193278 -0.81094381 -0.22554237 -0.53990812 -0.30895538 -0.61855742 0.72244951 76.75133 -97.72132 42.44269 -24 generate ? 0.45438351 0.85479496 -0.25072137 -0.83432020 0.30973796 -0.45603969 -0.31216250 0.41639882 0.85391252 57.61815 -93.33352 33.15511 -25 generate ? 0.76130101 -0.22157698 -0.60936394 -0.42463681 0.53984113 -0.72681162 0.49000445 0.81208078 0.31689185 61.46587 -83.41232 14.22483 -26 generate ? -0.01034316 0.99991266 0.00822739 -0.00222340 0.00820481 -0.99996387 -0.99994404 -0.01036108 0.00213834 72.38089 -72.72702 144.64067 -27 generate ? 0.72100935 0.32838703 -0.61017004 -0.41646499 -0.49841162 -0.76035700 -0.55380721 0.80233897 -0.22259773 64.44653 -85.23328 128.75892 -28 generate ? 0.37507792 -0.78315590 -0.49596713 -0.90865377 -0.20471156 -0.36392513 0.18347991 0.58716268 -0.78840035 81.10954 -92.00227 116.58865 -29 generate ? -0.57007196 -0.79860158 0.19301158 -0.79860158 0.48342148 -0.35852362 0.19301158 -0.35852362 -0.91334952 99.34222 -83.67948 124.94876 -30 generate ? -0.80827529 0.30339539 0.50462093 -0.23839680 0.61501104 -0.75161718 -0.53838464 -0.72781361 -0.42476974 93.94761 -71.76672 142.28587 -31 generate ? 0.15055672 0.97917667 0.13618265 -0.00688098 -0.13671158 0.99058700 0.98857742 -0.15007660 -0.01384515 51.47360 --71.43832 2.21041 -32 generate ? 0.84795776 0.25671547 -0.46375080 0.31458839 0.46041958 0.83008912 0.42661667 -0.84977113 0.30965665 44.64928 --82.98626 19.28859 -33 generate ? 0.45438351 -0.83432020 -0.31216250 0.85479496 0.30973796 0.41639882 -0.25072137 -0.45603969 0.85391252 62.03909 --91.96638 28.69832 -34 generate ? -0.48625979 -0.78615613 0.38145768 0.86719160 -0.38051957 0.32122203 -0.10737855 0.48699425 0.86677935 79.61089 --85.96846 17.43567 -35 generate ? -0.67403507 0.33464658 0.65855022 0.33464658 -0.65644055 0.67608984 0.65855022 0.67608984 0.33047562 73.08106 --73.28141 1.06524 -36 generate ? -0.13990937 -0.99015642 0.00395304 0.15716654 -0.01826562 0.98740318 -0.97761140 0.13876824 0.15817499 82.00072 --83.05001 131.70451 -37 generate ? -0.79104750 -0.19828949 0.57872716 0.48868961 0.36425266 0.79278147 -0.36800314 0.90994575 -0.19123915 87.31246 --92.85177 113.06848 -38 generate ? -0.33255429 0.86480262 0.37619684 0.86480262 0.12051597 0.48743443 0.37619684 0.48743443 -0.78796168 68.93232 --97.85003 102.63878 -39 generate ? 0.60194824 0.72996275 -0.32374789 0.76573018 -0.41263987 0.49334128 0.22652947 -0.54486945 -0.80734236 52.26103 --91.13737 114.82889 -40 generate ? 0.72100935 -0.41646499 -0.55380721 0.32838703 -0.49841162 0.80233897 -0.61017004 -0.76035700 -0.22259773 60.33775 --81.99045 132.79250 -41 generate ? -0.00030420 -0.14806215 0.98897801 -0.98893291 0.14677239 0.02166944 -0.14836309 -0.97802631 -0.14646819 0.43460 -69.81611 93.91486 -42 generate ? 0.30930030 0.45073272 0.83736094 -0.42590547 0.85294730 -0.30180363 -0.85025752 -0.26328865 0.45578639 --10.90124 52.65896 100.89496 -43 generate ? 0.84795776 0.31458839 0.42661667 0.25671547 0.46041958 -0.84977113 -0.46375080 0.83008912 0.30965665 --19.98303 43.13723 83.61930 -44 generate ? 0.87126187 -0.36834830 0.32437983 0.11557097 -0.48835081 -0.86496060 0.47701792 0.79109609 -0.38291107 --14.26003 54.40962 65.96225 -45 generate ? 0.34700715 -0.65428207 0.67193825 -0.65428207 -0.68219543 -0.32638071 0.67193825 -0.32638071 -0.66481172 -1.64125 -70.89807 72.32526 -46 generate ? 0.15055672 -0.00688098 0.98857742 0.97917667 -0.13671158 -0.15007660 0.13618265 0.99058700 -0.01384515 --10.42642 -59.83646 63.78666 -47 generate ? 0.49380115 0.37375827 0.78515297 0.37375827 -0.90648337 0.19645012 0.78515297 0.19645012 -0.58731777 --20.43559 -41.29334 58.53693 -48 generate ? 0.87126187 0.11557097 0.47701792 -0.36834830 -0.48835081 0.79109609 0.32437983 -0.86496060 -0.38291107 --25.32912 -30.86416 76.94552 -49 generate ? 0.76130101 -0.42463681 0.49000445 -0.22157698 0.53984113 0.81208078 -0.60936394 -0.72681162 0.31689185 --18.34432 -42.96169 93.57239 -50 generate ? 0.31588073 -0.50031628 0.80616561 0.61123925 0.75716613 0.23040407 -0.72567620 0.41997986 0.54498714 -9.13394 --60.86756 85.43977 -51 generate ? -0.13990937 0.15716654 -0.97761140 -0.99015642 -0.01826562 0.13876824 0.00395304 0.98740318 0.15817499 -153.28118 61.40017 60.84733 -52 generate ? -0.37465893 -0.32932750 -0.86670299 -0.49661989 0.86066556 -0.11235425 0.78294276 0.38832743 -0.48600663 -162.16963 44.01276 51.34658 -53 generate ? -0.80827529 -0.23839680 -0.53838464 0.30339539 0.61501104 -0.72781361 0.50462093 -0.75161718 -0.42476974 -169.64901 30.91700 66.97189 -54 generate ? -0.84151538 0.30429550 -0.44638114 0.30429550 -0.41574298 -0.85706594 -0.44638114 -0.85706594 0.25725836 -165.38308 40.21078 86.12961 -55 generate ? -0.42844252 0.54876709 -0.71783820 -0.49516349 -0.80712949 -0.32148890 -0.75581091 0.21770776 0.61753802 -155.26720 59.05042 82.34442 -56 generate ? -0.01034316 -0.00222340 -0.99994404 0.99991266 0.00820481 -0.01036108 0.00822739 -0.99996387 0.00213834 -145.54293 -71.47265 71.81959 -57 generate ? -0.42844252 -0.49516349 -0.75581091 0.54876709 -0.80712949 0.21770776 -0.71783820 -0.32148890 0.61753802 -157.99950 -55.47122 79.58997 -58 generate ? -0.91094434 -0.19176256 -0.36524996 -0.19176256 -0.58707982 0.78648866 -0.36524996 0.78648866 0.49802416 -164.49542 -43.28290 62.83173 -59 generate ? -0.79104750 0.48868961 -0.36800314 -0.19828949 0.36425266 0.90994575 0.57872716 0.79278147 -0.19123915 -156.05355 -51.75154 44.70419 -60 generate ? -0.23444536 0.60583125 -0.76026565 0.53820630 0.73215880 0.41746554 0.80954886 -0.31130691 -0.49771343 -144.34027 -69.17376 50.25899 -# -_struct.entry_id 1F2N -_struct.title 'RICE YELLOW MOTTLE VIRUS' -_struct.pdbx_descriptor 'RICE YELLOW MOTTLE VIRUS' -_struct.pdbx_model_details ? -_struct.pdbx_CASP_flag ? -_struct.pdbx_model_type_details ? -# -_struct_keywords.entry_id 1F2N -_struct_keywords.pdbx_keywords VIRUS -_struct_keywords.text -'PLANT VIRUS, CAPSID PROTEIN, COAT PROTEIN, BETA-ANNULUS, DOMAIN SWAPPING, Icosahedral virus, Virus' -# -loop_ -_struct_asym.id -_struct_asym.pdbx_blank_PDB_chainid_flag -_struct_asym.pdbx_modified -_struct_asym.entity_id -_struct_asym.details -A N N 1 ? -B N N 1 ? -C N N 1 ? -D N N 2 ? -E N N 2 ? -F N N 2 ? -G N N 3 ? -H N N 3 ? -I N N 3 ? -# -_struct_biol.id 1 -# -loop_ -_struct_conf.conf_type_id -_struct_conf.id -_struct_conf.pdbx_PDB_helix_id -_struct_conf.beg_label_comp_id -_struct_conf.beg_label_asym_id -_struct_conf.beg_label_seq_id -_struct_conf.pdbx_beg_PDB_ins_code -_struct_conf.end_label_comp_id -_struct_conf.end_label_asym_id -_struct_conf.end_label_seq_id -_struct_conf.pdbx_end_PDB_ins_code -_struct_conf.beg_auth_comp_id -_struct_conf.beg_auth_asym_id -_struct_conf.beg_auth_seq_id -_struct_conf.end_auth_comp_id -_struct_conf.end_auth_asym_id -_struct_conf.end_auth_seq_id -_struct_conf.pdbx_PDB_helix_class -_struct_conf.details -_struct_conf.pdbx_PDB_helix_length -HELX_P HELX_P1 1 VAL A 81 ? ASN A 84 ? VAL A 81 ASN A 84 5 ? 4 -HELX_P HELX_P2 2 LEU A 85 ? ARG A 93 ? LEU A 85 ARG A 93 1 ? 9 -HELX_P HELX_P3 3 TYR A 134 ? ARG A 140 ? TYR A 134 ARG A 140 1 ? 7 -HELX_P HELX_P4 4 GLY A 152 ? LEU A 159 ? GLY A 152 LEU A 159 5 ? 8 -HELX_P HELX_P5 5 ASP A 191 ? ASN A 196 ? ASP A 191 ASN A 196 1 ? 6 -HELX_P HELX_P6 6 ASP A 233 ? ASN A 237 ? ASP A 233 ASN A 237 5 ? 5 -HELX_P HELX_P7 7 VAL B 81 ? ASN B 84 ? VAL B 81 ASN B 84 5 ? 4 -HELX_P HELX_P8 8 LEU B 85 ? ARG B 93 ? LEU B 85 ARG B 93 1 ? 9 -HELX_P HELX_P9 9 TYR B 134 ? THR B 141 ? TYR B 134 THR B 141 1 ? 8 -HELX_P HELX_P10 10 GLY B 152 ? GLU B 154 ? GLY B 152 GLU B 154 5 ? 3 -HELX_P HELX_P11 11 GLY B 155 ? SER B 160 ? GLY B 155 SER B 160 1 ? 6 -HELX_P HELX_P12 12 ASP B 191 ? THR B 197 ? ASP B 191 THR B 197 1 ? 7 -HELX_P HELX_P13 13 VAL C 81 ? ASN C 84 ? VAL C 81 ASN C 84 5 ? 4 -HELX_P HELX_P14 14 LEU C 85 ? ARG C 93 ? LEU C 85 ARG C 93 1 ? 9 -HELX_P HELX_P15 15 TYR C 134 ? ARG C 140 ? TYR C 134 ARG C 140 1 ? 7 -HELX_P HELX_P16 16 GLY C 152 ? LEU C 158 ? GLY C 152 LEU C 158 5 ? 7 -HELX_P HELX_P17 17 SER C 163 ? ALA C 167 ? SER C 163 ALA C 167 5 ? 5 -HELX_P HELX_P18 18 ASP C 191 ? THR C 197 ? ASP C 191 THR C 197 1 ? 7 -# -_struct_conf_type.id HELX_P -_struct_conf_type.criteria ? -_struct_conf_type.reference ? -# -loop_ -_struct_conn.id -_struct_conn.conn_type_id -_struct_conn.pdbx_leaving_atom_flag -_struct_conn.pdbx_PDB_id -_struct_conn.ptnr1_label_asym_id -_struct_conn.ptnr1_label_comp_id -_struct_conn.ptnr1_label_seq_id -_struct_conn.ptnr1_label_atom_id -_struct_conn.pdbx_ptnr1_label_alt_id -_struct_conn.pdbx_ptnr1_PDB_ins_code -_struct_conn.pdbx_ptnr1_standard_comp_id -_struct_conn.ptnr1_symmetry -_struct_conn.ptnr2_label_asym_id -_struct_conn.ptnr2_label_comp_id -_struct_conn.ptnr2_label_seq_id -_struct_conn.ptnr2_label_atom_id -_struct_conn.pdbx_ptnr2_label_alt_id -_struct_conn.pdbx_ptnr2_PDB_ins_code -_struct_conn.ptnr1_auth_asym_id -_struct_conn.ptnr1_auth_comp_id -_struct_conn.ptnr1_auth_seq_id -_struct_conn.ptnr2_auth_asym_id -_struct_conn.ptnr2_auth_comp_id -_struct_conn.ptnr2_auth_seq_id -_struct_conn.ptnr2_symmetry -_struct_conn.pdbx_ptnr3_label_atom_id -_struct_conn.pdbx_ptnr3_label_seq_id -_struct_conn.pdbx_ptnr3_label_comp_id -_struct_conn.pdbx_ptnr3_label_asym_id -_struct_conn.pdbx_ptnr3_label_alt_id -_struct_conn.pdbx_ptnr3_PDB_ins_code -_struct_conn.details -_struct_conn.pdbx_dist_value -_struct_conn.pdbx_value_order -metalc1 metalc ? ? D CA . CA ? ? ? 1_555 B VAL 182 O ? ? A CA 1002 B VAL 182 1_555 ? ? ? ? ? ? ? 2.361 ? -metalc2 metalc ? ? D CA . CA ? ? ? 1_555 B THR 238 O ? ? A CA 1002 B THR 238 1_555 ? ? ? ? ? ? ? 2.462 ? -metalc3 metalc ? ? D CA . CA ? ? ? 1_555 A ASP 126 OD2 ? ? A CA 1002 A ASP 126 1_555 ? ? ? ? ? ? ? 2.420 ? -metalc4 metalc ? ? D CA . CA ? ? ? 1_555 A ASP 129 OD1 ? ? A CA 1002 A ASP 129 1_555 ? ? ? ? ? ? ? 2.488 ? -metalc5 metalc ? ? D CA . CA ? ? ? 1_555 B ASN 237 OD1 ? ? A CA 1002 B ASN 237 1_555 ? ? ? ? ? ? ? 2.560 ? -metalc6 metalc ? ? D CA . CA ? ? ? 1_555 A ASP 129 OD2 ? ? A CA 1002 A ASP 129 1_555 ? ? ? ? ? ? ? 3.259 ? -metalc7 metalc ? ? E CA . CA ? ? ? 1_555 B ASP 129 OD1 ? ? B CA 1003 B ASP 129 1_555 ? ? ? ? ? ? ? 2.458 ? -metalc8 metalc ? ? E CA . CA ? ? ? 1_555 C ASN 237 OD1 ? ? B CA 1003 C ASN 237 1_555 ? ? ? ? ? ? ? 2.590 ? -metalc9 metalc ? ? E CA . CA ? ? ? 1_555 B ASP 126 OD2 ? ? B CA 1003 B ASP 126 1_555 ? ? ? ? ? ? ? 2.472 ? -metalc10 metalc ? ? E CA . CA ? ? ? 1_555 C VAL 182 O ? ? B CA 1003 C VAL 182 1_555 ? ? ? ? ? ? ? 2.380 ? -metalc11 metalc ? ? E CA . CA ? ? ? 1_555 C THR 238 O ? ? B CA 1003 C THR 238 1_555 ? ? ? ? ? ? ? 2.509 ? -metalc12 metalc ? ? F CA . CA ? ? ? 1_555 A VAL 182 O ? ? C CA 1001 A VAL 182 1_555 ? ? ? ? ? ? ? 2.387 ? -metalc13 metalc ? ? F CA . CA ? ? ? 1_555 A THR 238 O ? ? C CA 1001 A THR 238 1_555 ? ? ? ? ? ? ? 2.388 ? -metalc14 metalc ? ? F CA . CA ? ? ? 1_555 C ASP 126 OD2 ? ? C CA 1001 C ASP 126 1_555 ? ? ? ? ? ? ? 2.447 ? -metalc15 metalc ? ? F CA . CA ? ? ? 1_555 A ASN 237 OD1 ? ? C CA 1001 A ASN 237 1_555 ? ? ? ? ? ? ? 2.504 ? -metalc16 metalc ? ? F CA . CA ? ? ? 1_555 C ASP 129 OD1 ? ? C CA 1001 C ASP 129 1_555 ? ? ? ? ? ? ? 2.516 ? -metalc17 metalc ? ? F CA . CA ? ? ? 1_555 C ASP 129 OD2 ? ? C CA 1001 C ASP 129 1_555 ? ? ? ? ? ? ? 3.234 ? -# -_struct_conn_type.id metalc -_struct_conn_type.criteria ? -_struct_conn_type.reference ? -# -loop_ -_struct_sheet.id -_struct_sheet.type -_struct_sheet.number_strands -_struct_sheet.details -A ? 4 ? -B ? 4 ? -C ? 4 ? -D ? 4 ? -E ? 4 ? -F ? 5 ? -G ? 4 ? -H ? 4 ? -I ? 4 ? -# -loop_ -_struct_sheet_order.sheet_id -_struct_sheet_order.range_id_1 -_struct_sheet_order.range_id_2 -_struct_sheet_order.offset -_struct_sheet_order.sense -A 1 2 ? anti-parallel -A 2 3 ? anti-parallel -A 3 4 ? anti-parallel -B 1 2 ? anti-parallel -B 2 3 ? anti-parallel -B 3 4 ? anti-parallel -C 1 2 ? anti-parallel -C 2 3 ? anti-parallel -C 3 4 ? anti-parallel -D 1 2 ? anti-parallel -D 2 3 ? anti-parallel -D 3 4 ? anti-parallel -E 1 2 ? anti-parallel -E 2 3 ? anti-parallel -E 3 4 ? anti-parallel -F 1 2 ? anti-parallel -F 2 3 ? anti-parallel -F 3 4 ? anti-parallel -F 4 5 ? anti-parallel -G 1 2 ? anti-parallel -G 2 3 ? anti-parallel -G 3 4 ? anti-parallel -H 1 2 ? anti-parallel -H 2 3 ? anti-parallel -H 3 4 ? anti-parallel -I 1 2 ? anti-parallel -I 2 3 ? anti-parallel -I 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 -A 1 TRP A 55 ? ARG A 68 ? TRP A 55 ARG A 68 -A 2 ASP A 215 ? LEU A 228 ? ASP A 215 LEU A 228 -A 3 MET A 97 ? PRO A 100 ? MET A 97 PRO A 100 -A 4 LYS A 180 ? ARG A 181 ? LYS A 180 ARG A 181 -B 1 TRP A 55 ? ARG A 68 ? TRP A 55 ARG A 68 -B 2 ASP A 215 ? LEU A 228 ? ASP A 215 LEU A 228 -B 3 ASP A 104 ? PRO A 109 ? ASP A 104 PRO A 109 -B 4 VAL A 169 ? SER A 171 ? VAL A 169 SER A 171 -C 1 THR A 76 ? ASP A 79 ? THR A 76 ASP A 79 -C 2 ARG A 202 ? SER A 207 ? ARG A 202 SER A 207 -C 3 SER A 118 ? LEU A 124 ? SER A 118 LEU A 124 -C 4 VAL A 145 ? SER A 148 ? VAL A 145 SER A 148 -D 1 TRP B 55 ? ARG B 68 ? TRP B 55 ARG B 68 -D 2 ASP B 215 ? LEU B 228 ? ASP B 215 LEU B 228 -D 3 MET B 97 ? PRO B 100 ? MET B 97 PRO B 100 -D 4 LYS B 180 ? ARG B 181 ? LYS B 180 ARG B 181 -E 1 TRP B 55 ? ARG B 68 ? TRP B 55 ARG B 68 -E 2 ASP B 215 ? LEU B 228 ? ASP B 215 LEU B 228 -E 3 ASP B 104 ? PRO B 109 ? ASP B 104 PRO B 109 -E 4 VAL B 169 ? SER B 171 ? VAL B 169 SER B 171 -F 1 THR B 76 ? ASP B 79 ? THR B 76 ASP B 79 -F 2 ARG B 202 ? SER B 207 ? ARG B 202 SER B 207 -F 3 SER B 118 ? LEU B 124 ? SER B 118 LEU B 124 -F 4 VAL B 145 ? SER B 148 ? VAL B 145 SER B 148 -F 5 ARG C 41 ? SER C 43 ? ARG C 41 SER C 43 -G 1 THR C 54 ? ARG C 68 ? THR C 54 ARG C 68 -G 2 ASP C 215 ? PRO C 231 ? ASP C 215 PRO C 231 -G 3 TYR C 95 ? PRO C 100 ? TYR C 95 PRO C 100 -G 4 LYS C 180 ? ARG C 181 ? LYS C 180 ARG C 181 -H 1 THR C 54 ? ARG C 68 ? THR C 54 ARG C 68 -H 2 ASP C 215 ? PRO C 231 ? ASP C 215 PRO C 231 -H 3 ASP C 104 ? PRO C 109 ? ASP C 104 PRO C 109 -H 4 VAL C 168 ? SER C 171 ? VAL C 168 SER C 171 -I 1 THR C 76 ? ASP C 79 ? THR C 76 ASP C 79 -I 2 ARG C 202 ? SER C 207 ? ARG C 202 SER C 207 -I 3 SER C 118 ? LEU C 124 ? SER C 118 LEU C 124 -I 4 VAL C 145 ? SER C 148 ? VAL C 145 SER C 148 -# -loop_ -_pdbx_struct_sheet_hbond.sheet_id -_pdbx_struct_sheet_hbond.range_id_1 -_pdbx_struct_sheet_hbond.range_id_2 -_pdbx_struct_sheet_hbond.range_1_label_atom_id -_pdbx_struct_sheet_hbond.range_1_label_comp_id -_pdbx_struct_sheet_hbond.range_1_label_asym_id -_pdbx_struct_sheet_hbond.range_1_label_seq_id -_pdbx_struct_sheet_hbond.range_1_PDB_ins_code -_pdbx_struct_sheet_hbond.range_1_auth_atom_id -_pdbx_struct_sheet_hbond.range_1_auth_comp_id -_pdbx_struct_sheet_hbond.range_1_auth_asym_id -_pdbx_struct_sheet_hbond.range_1_auth_seq_id -_pdbx_struct_sheet_hbond.range_2_label_atom_id -_pdbx_struct_sheet_hbond.range_2_label_comp_id -_pdbx_struct_sheet_hbond.range_2_label_asym_id -_pdbx_struct_sheet_hbond.range_2_label_seq_id -_pdbx_struct_sheet_hbond.range_2_PDB_ins_code -_pdbx_struct_sheet_hbond.range_2_auth_atom_id -_pdbx_struct_sheet_hbond.range_2_auth_comp_id -_pdbx_struct_sheet_hbond.range_2_auth_asym_id -_pdbx_struct_sheet_hbond.range_2_auth_seq_id -A 1 2 N ARG A 68 ? N ARG A 68 O ASP A 215 ? O ASP A 215 -A 2 3 N VAL A 227 ? N VAL A 227 O LYS A 99 ? O LYS A 99 -A 3 4 O TRP A 98 ? O TRP A 98 N LYS A 180 ? N LYS A 180 -B 1 2 N ARG A 68 ? N ARG A 68 O ASP A 215 ? O ASP A 215 -B 2 3 N ILE A 223 ? N ILE A 223 O ASP A 104 ? O ASP A 104 -B 3 4 O VAL A 105 ? O VAL A 105 N ALA A 170 ? N ALA A 170 -C 1 2 O TYR A 78 ? O TYR A 78 N LEU A 203 ? N LEU A 203 -C 2 3 N ARG A 206 ? N ARG A 206 O GLU A 120 ? O GLU A 120 -C 3 4 N MET A 121 ? N MET A 121 O VAL A 145 ? O VAL A 145 -D 1 2 N ARG B 68 ? N ARG B 68 O ASP B 215 ? O ASP B 215 -D 2 3 O VAL B 227 ? O VAL B 227 N LYS B 99 ? N LYS B 99 -D 3 4 O TRP B 98 ? O TRP B 98 N LYS B 180 ? N LYS B 180 -E 1 2 N ARG B 68 ? N ARG B 68 O ASP B 215 ? O ASP B 215 -E 2 3 N ILE B 223 ? N ILE B 223 O ASP B 104 ? O ASP B 104 -E 3 4 O VAL B 105 ? O VAL B 105 N ALA B 170 ? N ALA B 170 -F 1 2 O TYR B 78 ? O TYR B 78 N LEU B 203 ? N LEU B 203 -F 2 3 N ARG B 206 ? N ARG B 206 O GLU B 120 ? O GLU B 120 -F 3 4 N MET B 121 ? N MET B 121 O VAL B 145 ? O VAL B 145 -F 4 5 N THR B 146 ? N THR B 146 O ILE C 42 ? O ILE C 42 -G 1 2 N ARG C 68 ? N ARG C 68 O ASP C 215 ? O ASP C 215 -G 2 3 O ASP C 230 ? O ASP C 230 N SER C 96 ? N SER C 96 -G 3 4 O TRP C 98 ? O TRP C 98 N LYS C 180 ? N LYS C 180 -H 1 2 N ARG C 68 ? N ARG C 68 O ASP C 215 ? O ASP C 215 -H 2 3 N ILE C 223 ? N ILE C 223 O ASP C 104 ? O ASP C 104 -H 3 4 N TYR C 107 ? N TYR C 107 O VAL C 168 ? O VAL C 168 -I 1 2 O TYR C 78 ? O TYR C 78 N LEU C 203 ? N LEU C 203 -I 2 3 O ARG C 206 ? O ARG C 206 N GLU C 120 ? N GLU C 120 -I 3 4 N MET C 121 ? N MET C 121 O VAL C 145 ? O VAL C 145 -# -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 ? ? ? ? 5 'BINDING SITE FOR RESIDUE CA C 1001' -AC2 Software ? ? ? ? 5 'BINDING SITE FOR RESIDUE CA A 1002' -AC3 Software ? ? ? ? 5 'BINDING SITE FOR RESIDUE CA B 1003' -# -loop_ -_struct_site_gen.id -_struct_site_gen.site_id -_struct_site_gen.pdbx_num_res -_struct_site_gen.label_comp_id -_struct_site_gen.label_asym_id -_struct_site_gen.label_seq_id -_struct_site_gen.pdbx_auth_ins_code -_struct_site_gen.auth_comp_id -_struct_site_gen.auth_asym_id -_struct_site_gen.auth_seq_id -_struct_site_gen.label_atom_id -_struct_site_gen.label_alt_id -_struct_site_gen.symmetry -_struct_site_gen.details -1 AC1 5 VAL A 182 ? VAL A 182 . ? 1_555 ? -2 AC1 5 ASN A 237 ? ASN A 237 . ? 1_555 ? -3 AC1 5 THR A 238 ? THR A 238 . ? 1_555 ? -4 AC1 5 ASP C 126 ? ASP C 126 . ? 1_555 ? -5 AC1 5 ASP C 129 ? ASP C 129 . ? 1_555 ? -6 AC2 5 ASP A 126 ? ASP A 126 . ? 1_555 ? -7 AC2 5 ASP A 129 ? ASP A 129 . ? 1_555 ? -8 AC2 5 VAL B 182 ? VAL B 182 . ? 1_555 ? -9 AC2 5 ASN B 237 ? ASN B 237 . ? 1_555 ? -10 AC2 5 THR B 238 ? THR B 238 . ? 1_555 ? -11 AC3 5 ASP B 126 ? ASP B 126 . ? 1_555 ? -12 AC3 5 ASP B 129 ? ASP B 129 . ? 1_555 ? -13 AC3 5 VAL C 182 ? VAL C 182 . ? 1_555 ? -14 AC3 5 ASN C 237 ? ASN C 237 . ? 1_555 ? -15 AC3 5 THR C 238 ? THR C 238 . ? 1_555 ? -# -_database_PDB_matrix.entry_id 1F2N -_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 1F2N -_atom_sites.fract_transf_matrix[1][1] 0.003527 -_atom_sites.fract_transf_matrix[1][2] 0.000000 -_atom_sites.fract_transf_matrix[1][3] -0.000037 -_atom_sites.fract_transf_matrix[2][1] 0.000000 -_atom_sites.fract_transf_matrix[2][2] 0.002489 -_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] 0.003521 -_atom_sites.fract_transf_vector[1] 0.00000 -_atom_sites.fract_transf_vector[2] 0.00000 -_atom_sites.fract_transf_vector[3] 0.00000 -# -loop_ -_atom_type.symbol -C -CA -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 . LEU A 1 50 ? 115.155 3.909 179.230 1.00 87.17 ? 50 LEU A N 1 -ATOM 2 C CA . LEU A 1 50 ? 115.426 5.289 178.733 1.00 88.95 ? 50 LEU A CA 1 -ATOM 3 C C . LEU A 1 50 ? 114.708 6.370 179.533 1.00 90.75 ? 50 LEU A C 1 -ATOM 4 O O . LEU A 1 50 ? 115.344 7.329 179.952 1.00 93.43 ? 50 LEU A O 1 -ATOM 5 C CB . LEU A 1 50 ? 115.038 5.421 177.249 1.00 87.26 ? 50 LEU A CB 1 -ATOM 6 C CG . LEU A 1 50 ? 113.944 4.501 176.678 1.00 89.08 ? 50 LEU A CG 1 -ATOM 7 C CD1 . LEU A 1 50 ? 112.826 5.343 176.058 1.00 83.94 ? 50 LEU A CD1 1 -ATOM 8 C CD2 . LEU A 1 50 ? 114.561 3.559 175.644 1.00 81.34 ? 50 LEU A CD2 1 -ATOM 9 N N . SER A 1 51 ? 113.399 6.237 179.755 1.00 92.90 ? 51 SER A N 1 -ATOM 10 C CA . SER A 1 51 ? 112.691 7.280 180.508 1.00 94.17 ? 51 SER A CA 1 -ATOM 11 C C . SER A 1 51 ? 111.521 6.887 181.433 1.00 94.13 ? 51 SER A C 1 -ATOM 12 O O . SER A 1 51 ? 111.207 5.705 181.617 1.00 91.72 ? 51 SER A O 1 -ATOM 13 C CB . SER A 1 51 ? 112.228 8.382 179.540 1.00 93.09 ? 51 SER A CB 1 -ATOM 14 O OG . SER A 1 51 ? 111.783 7.854 178.299 1.00 89.23 ? 51 SER A OG 1 -ATOM 15 N N . SER A 1 52 ? 110.892 7.910 182.016 1.00 92.48 ? 52 SER A N 1 -ATOM 16 C CA . SER A 1 52 ? 109.764 7.749 182.937 1.00 89.02 ? 52 SER A CA 1 -ATOM 17 C C . SER A 1 52 ? 110.113 6.823 184.090 1.00 88.97 ? 52 SER A C 1 -ATOM 18 O O . SER A 1 52 ? 109.722 5.651 184.110 1.00 88.11 ? 52 SER A O 1 -ATOM 19 C CB . SER A 1 52 ? 108.530 7.219 182.193 1.00 88.39 ? 52 SER A CB 1 -ATOM 20 O OG . SER A 1 52 ? 107.399 8.032 182.461 1.00 83.18 ? 52 SER A OG 1 -ATOM 21 N N . ASN A 1 53 ? 110.850 7.373 185.052 1.00 85.98 ? 53 ASN A N 1 -ATOM 22 C CA . ASN A 1 53 ? 111.295 6.646 186.237 1.00 79.12 ? 53 ASN A CA 1 -ATOM 23 C C . ASN A 1 53 ? 112.338 5.590 185.902 1.00 73.67 ? 53 ASN A C 1 -ATOM 24 O O . ASN A 1 53 ? 112.346 4.540 186.537 1.00 79.44 ? 53 ASN A O 1 -ATOM 25 C CB . ASN A 1 53 ? 110.116 5.951 186.940 1.00 80.63 ? 53 ASN A CB 1 -ATOM 26 C CG . ASN A 1 53 ? 108.893 6.830 187.053 1.00 86.96 ? 53 ASN A CG 1 -ATOM 27 O OD1 . ASN A 1 53 ? 108.993 8.022 187.352 1.00 91.39 ? 53 ASN A OD1 1 -ATOM 28 N ND2 . ASN A 1 53 ? 107.720 6.242 186.813 1.00 84.94 ? 53 ASN A ND2 1 -ATOM 29 N N . THR A 1 54 ? 113.213 5.837 184.929 1.00 63.09 ? 54 THR A N 1 -ATOM 30 C CA . THR A 1 54 ? 114.209 4.819 184.594 1.00 60.24 ? 54 THR A CA 1 -ATOM 31 C C . THR A 1 54 ? 115.455 5.286 183.836 1.00 62.34 ? 54 THR A C 1 -ATOM 32 O O . THR A 1 54 ? 115.342 5.918 182.789 1.00 71.26 ? 54 THR A O 1 -ATOM 33 C CB . THR A 1 54 ? 113.563 3.657 183.760 1.00 56.73 ? 54 THR A CB 1 -ATOM 34 O OG1 . THR A 1 54 ? 112.474 3.079 184.482 1.00 59.90 ? 54 THR A OG1 1 -ATOM 35 C CG2 . THR A 1 54 ? 114.573 2.557 183.476 1.00 46.46 ? 54 THR A CG2 1 -ATOM 36 N N . TRP A 1 55 ? 116.643 4.982 184.367 1.00 58.72 ? 55 TRP A N 1 -ATOM 37 C CA . TRP A 1 55 ? 117.905 5.310 183.676 1.00 63.38 ? 55 TRP A CA 1 -ATOM 38 C C . TRP A 1 55 ? 118.983 4.336 184.121 1.00 56.02 ? 55 TRP A C 1 -ATOM 39 O O . TRP A 1 55 ? 119.174 4.139 185.321 1.00 56.71 ? 55 TRP A O 1 -ATOM 40 C CB . TRP A 1 55 ? 118.384 6.728 183.979 1.00 77.96 ? 55 TRP A CB 1 -ATOM 41 C CG . TRP A 1 55 ? 117.485 7.801 183.461 1.00 88.44 ? 55 TRP A CG 1 -ATOM 42 C CD1 . TRP A 1 55 ? 116.539 8.480 184.189 1.00 89.89 ? 55 TRP A CD1 1 -ATOM 43 C CD2 . TRP A 1 55 ? 117.433 8.352 182.127 1.00 89.83 ? 55 TRP A CD2 1 -ATOM 44 N NE1 . TRP A 1 55 ? 115.904 9.410 183.403 1.00 87.78 ? 55 TRP A NE1 1 -ATOM 45 C CE2 . TRP A 1 55 ? 116.429 9.354 182.134 1.00 89.42 ? 55 TRP A CE2 1 -ATOM 46 C CE3 . TRP A 1 55 ? 118.133 8.093 180.929 1.00 86.66 ? 55 TRP A CE3 1 -ATOM 47 C CZ2 . TRP A 1 55 ? 116.103 10.108 180.988 1.00 86.63 ? 55 TRP A CZ2 1 -ATOM 48 C CZ3 . TRP A 1 55 ? 117.811 8.845 179.788 1.00 84.37 ? 55 TRP A CZ3 1 -ATOM 49 C CH2 . TRP A 1 55 ? 116.804 9.835 179.831 1.00 85.90 ? 55 TRP A CH2 1 -ATOM 50 N N . PRO A 1 56 ? 119.747 3.762 183.165 1.00 45.76 ? 56 PRO A N 1 -ATOM 51 C CA . PRO A 1 56 ? 120.801 2.792 183.495 1.00 41.83 ? 56 PRO A CA 1 -ATOM 52 C C . PRO A 1 56 ? 121.960 3.440 184.208 1.00 41.16 ? 56 PRO A C 1 -ATOM 53 O O . PRO A 1 56 ? 122.237 4.613 184.003 1.00 43.48 ? 56 PRO A O 1 -ATOM 54 C CB . PRO A 1 56 ? 121.244 2.228 182.141 1.00 37.00 ? 56 PRO A CB 1 -ATOM 55 C CG . PRO A 1 56 ? 120.275 2.763 181.141 1.00 40.02 ? 56 PRO A CG 1 -ATOM 56 C CD . PRO A 1 56 ? 119.707 4.032 181.722 1.00 42.98 ? 56 PRO A CD 1 -ATOM 57 N N . LEU A 1 57 ? 122.643 2.668 185.041 1.00 36.38 ? 57 LEU A N 1 -ATOM 58 C CA . LEU A 1 57 ? 123.782 3.177 185.788 1.00 31.23 ? 57 LEU A CA 1 -ATOM 59 C C . LEU A 1 57 ? 124.903 2.160 185.738 1.00 31.14 ? 57 LEU A C 1 -ATOM 60 O O . LEU A 1 57 ? 124.716 1.006 186.117 1.00 35.15 ? 57 LEU A O 1 -ATOM 61 C CB . LEU A 1 57 ? 123.380 3.433 187.240 1.00 27.51 ? 57 LEU A CB 1 -ATOM 62 C CG . LEU A 1 57 ? 124.504 3.930 188.146 1.00 27.47 ? 57 LEU A CG 1 -ATOM 63 C CD1 . LEU A 1 57 ? 124.676 5.417 187.943 1.00 32.46 ? 57 LEU A CD1 1 -ATOM 64 C CD2 . LEU A 1 57 ? 124.184 3.636 189.603 1.00 34.39 ? 57 LEU A CD2 1 -ATOM 65 N N . HIS A 1 58 ? 126.062 2.585 185.249 1.00 28.33 ? 58 HIS A N 1 -ATOM 66 C CA . HIS A 1 58 ? 127.224 1.707 185.165 1.00 26.98 ? 58 HIS A CA 1 -ATOM 67 C C . HIS A 1 58 ? 128.245 2.240 186.150 1.00 25.92 ? 58 HIS A C 1 -ATOM 68 O O . HIS A 1 58 ? 128.617 3.406 186.089 1.00 35.59 ? 58 HIS A O 1 -ATOM 69 C CB . HIS A 1 58 ? 127.801 1.714 183.752 1.00 26.93 ? 58 HIS A CB 1 -ATOM 70 C CG . HIS A 1 58 ? 126.874 1.136 182.725 1.00 44.97 ? 58 HIS A CG 1 -ATOM 71 N ND1 . HIS A 1 58 ? 127.309 0.712 181.488 1.00 53.66 ? 58 HIS A ND1 1 -ATOM 72 C CD2 . HIS A 1 58 ? 125.538 0.921 182.747 1.00 50.91 ? 58 HIS A CD2 1 -ATOM 73 C CE1 . HIS A 1 58 ? 126.277 0.259 180.791 1.00 57.71 ? 58 HIS A CE1 1 -ATOM 74 N NE2 . HIS A 1 58 ? 125.190 0.377 181.537 1.00 50.50 ? 58 HIS A NE2 1 -ATOM 75 N N . SER A 1 59 ? 128.696 1.396 187.067 1.00 24.95 ? 59 SER A N 1 -ATOM 76 C CA . SER A 1 59 ? 129.649 1.847 188.065 1.00 23.09 ? 59 SER A CA 1 -ATOM 77 C C . SER A 1 59 ? 130.731 0.843 188.403 1.00 21.63 ? 59 SER A C 1 -ATOM 78 O O . SER A 1 59 ? 130.615 -0.347 188.111 1.00 24.30 ? 59 SER A O 1 -ATOM 79 C CB . SER A 1 59 ? 128.905 2.226 189.344 1.00 28.41 ? 59 SER A CB 1 -ATOM 80 O OG . SER A 1 59 ? 128.149 3.407 189.144 1.00 40.53 ? 59 SER A OG 1 -ATOM 81 N N . VAL A 1 60 ? 131.793 1.351 189.016 1.00 17.69 ? 60 VAL A N 1 -ATOM 82 C CA . VAL A 1 60 ? 132.920 0.537 189.449 1.00 17.35 ? 60 VAL A CA 1 -ATOM 83 C C . VAL A 1 60 ? 133.268 1.039 190.837 1.00 21.69 ? 60 VAL A C 1 -ATOM 84 O O . VAL A 1 60 ? 133.422 2.241 191.049 1.00 30.67 ? 60 VAL A O 1 -ATOM 85 C CB . VAL A 1 60 ? 134.143 0.723 188.547 1.00 12.15 ? 60 VAL A CB 1 -ATOM 86 C CG1 . VAL A 1 60 ? 135.389 0.296 189.284 1.00 13.85 ? 60 VAL A CG1 1 -ATOM 87 C CG2 . VAL A 1 60 ? 133.982 -0.089 187.281 1.00 18.96 ? 60 VAL A CG2 1 -ATOM 88 N N . GLU A 1 61 ? 133.389 0.129 191.789 1.00 22.01 ? 61 GLU A N 1 -ATOM 89 C CA . GLU A 1 61 ? 133.703 0.541 193.141 1.00 23.48 ? 61 GLU A CA 1 -ATOM 90 C C . GLU A 1 61 ? 134.424 -0.553 193.898 1.00 23.39 ? 61 GLU A C 1 -ATOM 91 O O . GLU A 1 61 ? 134.269 -1.735 193.610 1.00 25.77 ? 61 GLU A O 1 -ATOM 92 C CB . GLU A 1 61 ? 132.413 0.915 193.880 1.00 26.23 ? 61 GLU A CB 1 -ATOM 93 C CG . GLU A 1 61 ? 132.624 1.762 195.129 1.00 32.16 ? 61 GLU A CG 1 -ATOM 94 C CD . GLU A 1 61 ? 131.366 2.505 195.555 1.00 38.86 ? 61 GLU A CD 1 -ATOM 95 O OE1 . GLU A 1 61 ? 130.456 2.663 194.709 1.00 41.24 ? 61 GLU A OE1 1 -ATOM 96 O OE2 . GLU A 1 61 ? 131.290 2.932 196.734 1.00 32.50 ? 61 GLU A OE2 1 -ATOM 97 N N . PHE A 1 62 ? 135.232 -0.146 194.863 1.00 23.85 ? 62 PHE A N 1 -ATOM 98 C CA . PHE A 1 62 ? 135.952 -1.089 195.692 1.00 22.82 ? 62 PHE A CA 1 -ATOM 99 C C . PHE A 1 62 ? 134.893 -1.776 196.551 1.00 23.55 ? 62 PHE A C 1 -ATOM 100 O O . PHE A 1 62 ? 134.049 -1.112 197.153 1.00 22.57 ? 62 PHE A O 1 -ATOM 101 C CB . PHE A 1 62 ? 136.945 -0.337 196.572 1.00 20.69 ? 62 PHE A CB 1 -ATOM 102 C CG . PHE A 1 62 ? 137.456 -1.135 197.727 1.00 20.72 ? 62 PHE A CG 1 -ATOM 103 C CD1 . PHE A 1 62 ? 138.472 -2.065 197.550 1.00 21.23 ? 62 PHE A CD1 1 -ATOM 104 C CD2 . PHE A 1 62 ? 136.940 -0.941 198.998 1.00 15.72 ? 62 PHE A CD2 1 -ATOM 105 C CE1 . PHE A 1 62 ? 138.970 -2.787 198.622 1.00 18.04 ? 62 PHE A CE1 1 -ATOM 106 C CE2 . PHE A 1 62 ? 137.433 -1.660 200.075 1.00 16.55 ? 62 PHE A CE2 1 -ATOM 107 C CZ . PHE A 1 62 ? 138.450 -2.584 199.887 1.00 15.76 ? 62 PHE A CZ 1 -ATOM 108 N N . LEU A 1 63 ? 134.926 -3.102 196.594 1.00 22.59 ? 63 LEU A N 1 -ATOM 109 C CA . LEU A 1 63 ? 133.956 -3.847 197.382 1.00 19.63 ? 63 LEU A CA 1 -ATOM 110 C C . LEU A 1 63 ? 134.494 -4.149 198.771 1.00 22.12 ? 63 LEU A C 1 -ATOM 111 O O . LEU A 1 63 ? 133.888 -3.776 199.773 1.00 26.39 ? 63 LEU A O 1 -ATOM 112 C CB . LEU A 1 63 ? 133.593 -5.157 196.683 1.00 16.98 ? 63 LEU A CB 1 -ATOM 113 C CG . LEU A 1 63 ? 132.678 -6.100 197.471 1.00 16.83 ? 63 LEU A CG 1 -ATOM 114 C CD1 . LEU A 1 63 ? 131.405 -5.376 197.852 1.00 13.18 ? 63 LEU A CD1 1 -ATOM 115 C CD2 . LEU A 1 63 ? 132.360 -7.327 196.634 1.00 18.79 ? 63 LEU A CD2 1 -ATOM 116 N N . ALA A 1 64 ? 135.638 -4.824 198.824 1.00 21.83 ? 64 ALA A N 1 -ATOM 117 C CA . ALA A 1 64 ? 136.249 -5.185 200.093 1.00 20.30 ? 64 ALA A CA 1 -ATOM 118 C C . ALA A 1 64 ? 137.615 -5.811 199.874 1.00 22.03 ? 64 ALA A C 1 -ATOM 119 O O . ALA A 1 64 ? 137.968 -6.179 198.758 1.00 26.26 ? 64 ALA A O 1 -ATOM 120 C CB . ALA A 1 64 ? 135.356 -6.162 200.829 1.00 18.63 ? 64 ALA A CB 1 -ATOM 121 N N . ASP A 1 65 ? 138.382 -5.923 200.952 1.00 22.05 ? 65 ASP A N 1 -ATOM 122 C CA . ASP A 1 65 ? 139.707 -6.526 200.908 1.00 21.93 ? 65 ASP A CA 1 -ATOM 123 C C . ASP A 1 65 ? 139.515 -8.029 200.971 1.00 25.29 ? 65 ASP A C 1 -ATOM 124 O O . ASP A 1 65 ? 138.636 -8.511 201.685 1.00 25.86 ? 65 ASP A O 1 -ATOM 125 C CB . ASP A 1 65 ? 140.525 -6.107 202.129 1.00 24.43 ? 65 ASP A CB 1 -ATOM 126 C CG . ASP A 1 65 ? 141.222 -4.783 201.942 1.00 33.09 ? 65 ASP A CG 1 -ATOM 127 O OD1 . ASP A 1 65 ? 140.905 -4.071 200.967 1.00 39.84 ? 65 ASP A OD1 1 -ATOM 128 O OD2 . ASP A 1 65 ? 142.092 -4.452 202.776 1.00 35.59 ? 65 ASP A OD2 1 -ATOM 129 N N . PHE A 1 66 ? 140.313 -8.778 200.223 1.00 26.61 ? 66 PHE A N 1 -ATOM 130 C CA . PHE A 1 66 ? 140.202 -10.228 200.287 1.00 23.98 ? 66 PHE A CA 1 -ATOM 131 C C . PHE A 1 66 ? 141.005 -10.591 201.524 1.00 24.64 ? 66 PHE A C 1 -ATOM 132 O O . PHE A 1 66 ? 142.234 -10.521 201.514 1.00 24.51 ? 66 PHE A O 1 -ATOM 133 C CB . PHE A 1 66 ? 140.815 -10.881 199.050 1.00 21.53 ? 66 PHE A CB 1 -ATOM 134 C CG . PHE A 1 66 ? 141.017 -12.363 199.186 1.00 19.58 ? 66 PHE A CG 1 -ATOM 135 C CD1 . PHE A 1 66 ? 140.031 -13.165 199.747 1.00 19.20 ? 66 PHE A CD1 1 -ATOM 136 C CD2 . PHE A 1 66 ? 142.194 -12.961 198.745 1.00 21.06 ? 66 PHE A CD2 1 -ATOM 137 C CE1 . PHE A 1 66 ? 140.213 -14.543 199.868 1.00 18.23 ? 66 PHE A CE1 1 -ATOM 138 C CE2 . PHE A 1 66 ? 142.384 -14.338 198.862 1.00 20.71 ? 66 PHE A CE2 1 -ATOM 139 C CZ . PHE A 1 66 ? 141.389 -15.129 199.424 1.00 21.10 ? 66 PHE A CZ 1 -ATOM 140 N N . LYS A 1 67 ? 140.305 -10.946 202.597 1.00 26.28 ? 67 LYS A N 1 -ATOM 141 C CA . LYS A 1 67 ? 140.950 -11.297 203.857 1.00 23.15 ? 67 LYS A CA 1 -ATOM 142 C C . LYS A 1 67 ? 141.031 -12.803 204.049 1.00 23.50 ? 67 LYS A C 1 -ATOM 143 O O . LYS A 1 67 ? 140.026 -13.505 203.956 1.00 26.77 ? 67 LYS A O 1 -ATOM 144 C CB . LYS A 1 67 ? 140.183 -10.686 205.030 1.00 22.89 ? 67 LYS A CB 1 -ATOM 145 C CG . LYS A 1 67 ? 140.121 -9.171 205.030 1.00 27.52 ? 67 LYS A CG 1 -ATOM 146 C CD . LYS A 1 67 ? 141.349 -8.575 205.690 1.00 41.21 ? 67 LYS A CD 1 -ATOM 147 C CE . LYS A 1 67 ? 141.316 -7.049 205.625 1.00 55.15 ? 67 LYS A CE 1 -ATOM 148 N NZ . LYS A 1 67 ? 142.652 -6.427 205.913 1.00 55.94 ? 67 LYS A NZ 1 -ATOM 149 N N . ARG A 1 68 ? 142.233 -13.295 204.320 1.00 23.35 ? 68 ARG A N 1 -ATOM 150 C CA . ARG A 1 68 ? 142.434 -14.718 204.541 1.00 22.91 ? 68 ARG A CA 1 -ATOM 151 C C . ARG A 1 68 ? 142.596 -14.976 206.029 1.00 24.97 ? 68 ARG A C 1 -ATOM 152 O O . ARG A 1 68 ? 143.511 -14.442 206.658 1.00 22.29 ? 68 ARG A O 1 -ATOM 153 C CB . ARG A 1 68 ? 143.681 -15.197 203.803 1.00 16.30 ? 68 ARG A CB 1 -ATOM 154 C CG . ARG A 1 68 ? 143.673 -14.843 202.344 1.00 19.88 ? 68 ARG A CG 1 -ATOM 155 C CD . ARG A 1 68 ? 144.627 -15.716 201.576 1.00 19.83 ? 68 ARG A CD 1 -ATOM 156 N NE . ARG A 1 68 ? 146.015 -15.419 201.904 1.00 21.35 ? 68 ARG A NE 1 -ATOM 157 C CZ . ARG A 1 68 ? 147.037 -16.154 201.490 1.00 21.91 ? 68 ARG A CZ 1 -ATOM 158 N NH1 . ARG A 1 68 ? 146.814 -17.217 200.725 1.00 26.76 ? 68 ARG A NH1 1 -ATOM 159 N NH2 . ARG A 1 68 ? 148.273 -15.831 201.837 1.00 13.18 ? 68 ARG A NH2 1 -ATOM 160 N N . SER A 1 69 ? 141.704 -15.788 206.590 1.00 29.09 ? 69 SER A N 1 -ATOM 161 C CA . SER A 1 69 ? 141.773 -16.113 208.009 1.00 31.92 ? 69 SER A CA 1 -ATOM 162 C C . SER A 1 69 ? 142.836 -17.162 208.249 1.00 36.00 ? 69 SER A C 1 -ATOM 163 O O . SER A 1 69 ? 142.965 -18.128 207.488 1.00 34.01 ? 69 SER A O 1 -ATOM 164 C CB . SER A 1 69 ? 140.437 -16.648 208.522 1.00 37.48 ? 69 SER A CB 1 -ATOM 165 O OG . SER A 1 69 ? 140.552 -17.053 209.879 1.00 32.10 ? 69 SER A OG 1 -ATOM 166 N N . SER A 1 70 ? 143.594 -16.971 209.318 1.00 36.43 ? 70 SER A N 1 -ATOM 167 C CA . SER A 1 70 ? 144.648 -17.902 209.662 1.00 39.42 ? 70 SER A CA 1 -ATOM 168 C C . SER A 1 70 ? 144.081 -19.107 210.406 1.00 34.43 ? 70 SER A C 1 -ATOM 169 O O . SER A 1 70 ? 144.770 -20.105 210.613 1.00 32.19 ? 70 SER A O 1 -ATOM 170 C CB . SER A 1 70 ? 145.682 -17.194 210.531 1.00 45.27 ? 70 SER A CB 1 -ATOM 171 O OG . SER A 1 70 ? 146.843 -17.992 210.687 1.00 64.96 ? 70 SER A OG 1 -ATOM 172 N N . THR A 1 71 ? 142.811 -19.017 210.782 1.00 35.57 ? 71 THR A N 1 -ATOM 173 C CA . THR A 1 71 ? 142.168 -20.080 211.539 1.00 36.62 ? 71 THR A CA 1 -ATOM 174 C C . THR A 1 71 ? 140.877 -20.639 210.942 1.00 35.44 ? 71 THR A C 1 -ATOM 175 O O . THR A 1 71 ? 140.609 -21.830 211.063 1.00 39.21 ? 71 THR A O 1 -ATOM 176 C CB . THR A 1 71 ? 141.875 -19.600 212.975 1.00 35.09 ? 71 THR A CB 1 -ATOM 177 O OG1 . THR A 1 71 ? 140.800 -18.651 212.957 1.00 33.80 ? 71 THR A OG1 1 -ATOM 178 C CG2 . THR A 1 71 ? 143.105 -18.927 213.565 1.00 32.92 ? 71 THR A CG2 1 -ATOM 179 N N . SER A 1 72 ? 140.075 -19.792 210.306 1.00 33.19 ? 72 SER A N 1 -ATOM 180 C CA . SER A 1 72 ? 138.818 -20.251 209.722 1.00 33.78 ? 72 SER A CA 1 -ATOM 181 C C . SER A 1 72 ? 138.934 -20.647 208.254 1.00 36.29 ? 72 SER A C 1 -ATOM 182 O O . SER A 1 72 ? 139.665 -20.021 207.484 1.00 41.54 ? 72 SER A O 1 -ATOM 183 C CB . SER A 1 72 ? 137.747 -19.174 209.863 1.00 33.46 ? 72 SER A CB 1 -ATOM 184 O OG . SER A 1 72 ? 136.597 -19.512 209.109 1.00 35.78 ? 72 SER A OG 1 -ATOM 185 N N . ALA A 1 73 ? 138.200 -21.687 207.874 1.00 35.44 ? 73 ALA A N 1 -ATOM 186 C CA . ALA A 1 73 ? 138.201 -22.178 206.500 1.00 33.76 ? 73 ALA A CA 1 -ATOM 187 C C . ALA A 1 73 ? 136.918 -21.745 205.812 1.00 33.96 ? 73 ALA A C 1 -ATOM 188 O O . ALA A 1 73 ? 136.735 -21.965 204.617 1.00 34.83 ? 73 ALA A O 1 -ATOM 189 C CB . ALA A 1 73 ? 138.304 -23.689 206.488 1.00 35.33 ? 73 ALA A CB 1 -ATOM 190 N N . ASP A 1 74 ? 136.032 -21.128 206.583 1.00 34.86 ? 74 ASP A N 1 -ATOM 191 C CA . ASP A 1 74 ? 134.751 -20.657 206.076 1.00 35.39 ? 74 ASP A CA 1 -ATOM 192 C C . ASP A 1 74 ? 134.887 -19.529 205.063 1.00 31.01 ? 74 ASP A C 1 -ATOM 193 O O . ASP A 1 74 ? 135.868 -18.786 205.063 1.00 32.67 ? 74 ASP A O 1 -ATOM 194 C CB . ASP A 1 74 ? 133.888 -20.180 207.236 1.00 42.81 ? 74 ASP A CB 1 -ATOM 195 C CG . ASP A 1 74 ? 132.913 -21.228 207.692 1.00 53.98 ? 74 ASP A CG 1 -ATOM 196 O OD1 . ASP A 1 74 ? 132.000 -21.565 206.902 1.00 60.86 ? 74 ASP A OD1 1 -ATOM 197 O OD2 . ASP A 1 74 ? 133.063 -21.715 208.835 1.00 56.79 ? 74 ASP A OD2 1 -ATOM 198 N N . ALA A 1 75 ? 133.894 -19.397 204.199 1.00 23.97 ? 75 ALA A N 1 -ATOM 199 C CA . ALA A 1 75 ? 133.927 -18.346 203.200 1.00 22.09 ? 75 ALA A CA 1 -ATOM 200 C C . ALA A 1 75 ? 133.302 -17.088 203.774 1.00 22.78 ? 75 ALA A C 1 -ATOM 201 O O . ALA A 1 75 ? 132.388 -17.156 204.593 1.00 28.53 ? 75 ALA A O 1 -ATOM 202 C CB . ALA A 1 75 ? 133.170 -18.778 201.953 1.00 17.02 ? 75 ALA A CB 1 -ATOM 203 N N . THR A 1 76 ? 133.819 -15.938 203.362 1.00 22.26 ? 76 THR A N 1 -ATOM 204 C CA . THR A 1 76 ? 133.274 -14.670 203.805 1.00 17.32 ? 76 THR A CA 1 -ATOM 205 C C . THR A 1 76 ? 132.175 -14.366 202.803 1.00 22.91 ? 76 THR A C 1 -ATOM 206 O O . THR A 1 76 ? 132.278 -14.691 201.618 1.00 22.83 ? 76 THR A O 1 -ATOM 207 C CB . THR A 1 76 ? 134.314 -13.558 203.770 1.00 19.56 ? 76 THR A CB 1 -ATOM 208 O OG1 . THR A 1 76 ? 135.304 -13.804 204.775 1.00 21.29 ? 76 THR A OG1 1 -ATOM 209 C CG2 . THR A 1 76 ? 133.654 -12.215 204.028 1.00 18.06 ? 76 THR A CG2 1 -ATOM 210 N N . THR A 1 77 ? 131.123 -13.729 203.283 1.00 23.67 ? 77 THR A N 1 -ATOM 211 C CA . THR A 1 77 ? 129.978 -13.438 202.453 1.00 20.01 ? 77 THR A CA 1 -ATOM 212 C C . THR A 1 77 ? 129.724 -11.937 202.319 1.00 21.13 ? 77 THR A C 1 -ATOM 213 O O . THR A 1 77 ? 129.842 -11.188 203.289 1.00 27.11 ? 77 THR A O 1 -ATOM 214 C CB . THR A 1 77 ? 128.770 -14.187 203.057 1.00 20.32 ? 77 THR A CB 1 -ATOM 215 O OG1 . THR A 1 77 ? 128.370 -15.218 202.152 1.00 25.26 ? 77 THR A OG1 1 -ATOM 216 C CG2 . THR A 1 77 ? 127.608 -13.247 203.378 1.00 28.89 ? 77 THR A CG2 1 -ATOM 217 N N . TYR A 1 78 ? 129.390 -11.499 201.110 1.00 17.47 ? 78 TYR A N 1 -ATOM 218 C CA . TYR A 1 78 ? 129.119 -10.087 200.853 1.00 15.94 ? 78 TYR A CA 1 -ATOM 219 C C . TYR A 1 78 ? 127.755 -9.935 200.191 1.00 18.51 ? 78 TYR A C 1 -ATOM 220 O O . TYR A 1 78 ? 127.475 -10.581 199.180 1.00 24.26 ? 78 TYR A O 1 -ATOM 221 C CB . TYR A 1 78 ? 130.199 -9.505 199.941 1.00 11.85 ? 78 TYR A CB 1 -ATOM 222 C CG . TYR A 1 78 ? 131.596 -9.644 200.495 1.00 16.87 ? 78 TYR A CG 1 -ATOM 223 C CD1 . TYR A 1 78 ? 132.348 -10.797 200.265 1.00 20.63 ? 78 TYR A CD1 1 -ATOM 224 C CD2 . TYR A 1 78 ? 132.164 -8.630 201.267 1.00 16.52 ? 78 TYR A CD2 1 -ATOM 225 C CE1 . TYR A 1 78 ? 133.632 -10.937 200.795 1.00 20.28 ? 78 TYR A CE1 1 -ATOM 226 C CE2 . TYR A 1 78 ? 133.442 -8.757 201.800 1.00 12.47 ? 78 TYR A CE2 1 -ATOM 227 C CZ . TYR A 1 78 ? 134.169 -9.911 201.562 1.00 19.71 ? 78 TYR A CZ 1 -ATOM 228 O OH . TYR A 1 78 ? 135.426 -10.046 202.103 1.00 20.24 ? 78 TYR A OH 1 -ATOM 229 N N . ASP A 1 79 ? 126.901 -9.089 200.756 1.00 17.00 ? 79 ASP A N 1 -ATOM 230 C CA . ASP A 1 79 ? 125.573 -8.888 200.188 1.00 18.92 ? 79 ASP A CA 1 -ATOM 231 C C . ASP A 1 79 ? 125.623 -7.971 198.981 1.00 19.96 ? 79 ASP A C 1 -ATOM 232 O O . ASP A 1 79 ? 126.082 -6.832 199.061 1.00 20.44 ? 79 ASP A O 1 -ATOM 233 C CB . ASP A 1 79 ? 124.627 -8.306 201.229 1.00 21.84 ? 79 ASP A CB 1 -ATOM 234 C CG . ASP A 1 79 ? 124.401 -9.240 202.385 1.00 25.08 ? 79 ASP A CG 1 -ATOM 235 O OD1 . ASP A 1 79 ? 124.406 -10.472 202.180 1.00 23.27 ? 79 ASP A OD1 1 -ATOM 236 O OD2 . ASP A 1 79 ? 124.221 -8.734 203.508 1.00 36.83 ? 79 ASP A OD2 1 -ATOM 237 N N . CYS A 1 80 ? 125.134 -8.468 197.857 1.00 20.91 ? 80 CYS A N 1 -ATOM 238 C CA . CYS A 1 80 ? 125.151 -7.688 196.638 1.00 23.85 ? 80 CYS A CA 1 -ATOM 239 C C . CYS A 1 80 ? 123.959 -6.753 196.520 1.00 24.20 ? 80 CYS A C 1 -ATOM 240 O O . CYS A 1 80 ? 123.005 -7.011 195.782 1.00 25.74 ? 80 CYS A O 1 -ATOM 241 C CB . CYS A 1 80 ? 125.233 -8.627 195.443 1.00 22.03 ? 80 CYS A CB 1 -ATOM 242 S SG . CYS A 1 80 ? 126.706 -9.671 195.524 1.00 30.21 ? 80 CYS A SG 1 -ATOM 243 N N . VAL A 1 81 ? 124.032 -5.660 197.271 1.00 20.83 ? 81 VAL A N 1 -ATOM 244 C CA . VAL A 1 81 ? 122.993 -4.645 197.274 1.00 17.75 ? 81 VAL A CA 1 -ATOM 245 C C . VAL A 1 81 ? 123.685 -3.291 197.271 1.00 21.35 ? 81 VAL A C 1 -ATOM 246 O O . VAL A 1 81 ? 124.786 -3.145 197.807 1.00 19.01 ? 81 VAL A O 1 -ATOM 247 C CB . VAL A 1 81 ? 122.095 -4.762 198.522 1.00 15.12 ? 81 VAL A CB 1 -ATOM 248 C CG1 . VAL A 1 81 ? 121.173 -5.954 198.371 1.00 11.48 ? 81 VAL A CG1 1 -ATOM 249 C CG2 . VAL A 1 81 ? 122.951 -4.902 199.786 1.00 13.06 ? 81 VAL A CG2 1 -ATOM 250 N N . PRO A 1 82 ? 123.048 -2.279 196.667 1.00 20.24 ? 82 PRO A N 1 -ATOM 251 C CA . PRO A 1 82 ? 123.615 -0.931 196.592 1.00 20.52 ? 82 PRO A CA 1 -ATOM 252 C C . PRO A 1 82 ? 124.177 -0.344 197.878 1.00 21.40 ? 82 PRO A C 1 -ATOM 253 O O . PRO A 1 82 ? 125.254 0.255 197.858 1.00 20.23 ? 82 PRO A O 1 -ATOM 254 C CB . PRO A 1 82 ? 122.468 -0.089 196.043 1.00 18.38 ? 82 PRO A CB 1 -ATOM 255 C CG . PRO A 1 82 ? 121.663 -1.049 195.252 1.00 20.78 ? 82 PRO A CG 1 -ATOM 256 C CD . PRO A 1 82 ? 121.738 -2.352 195.999 1.00 20.57 ? 82 PRO A CD 1 -ATOM 257 N N . PHE A 1 83 ? 123.480 -0.512 198.999 1.00 19.31 ? 83 PHE A N 1 -ATOM 258 C CA . PHE A 1 83 ? 123.973 0.095 200.227 1.00 19.54 ? 83 PHE A CA 1 -ATOM 259 C C . PHE A 1 83 ? 125.344 -0.364 200.717 1.00 20.12 ? 83 PHE A C 1 -ATOM 260 O O . PHE A 1 83 ? 125.902 0.230 201.636 1.00 23.80 ? 83 PHE A O 1 -ATOM 261 C CB . PHE A 1 83 ? 122.912 0.007 201.341 1.00 19.26 ? 83 PHE A CB 1 -ATOM 262 C CG . PHE A 1 83 ? 122.811 -1.329 202.018 1.00 19.65 ? 83 PHE A CG 1 -ATOM 263 C CD1 . PHE A 1 83 ? 123.806 -1.770 202.882 1.00 23.56 ? 83 PHE A CD1 1 -ATOM 264 C CD2 . PHE A 1 83 ? 121.682 -2.120 201.846 1.00 19.58 ? 83 PHE A CD2 1 -ATOM 265 C CE1 . PHE A 1 83 ? 123.671 -2.981 203.569 1.00 23.50 ? 83 PHE A CE1 1 -ATOM 266 C CE2 . PHE A 1 83 ? 121.540 -3.334 202.532 1.00 19.99 ? 83 PHE A CE2 1 -ATOM 267 C CZ . PHE A 1 83 ? 122.535 -3.762 203.392 1.00 14.66 ? 83 PHE A CZ 1 -ATOM 268 N N . ASN A 1 84 ? 125.903 -1.392 200.089 1.00 18.67 ? 84 ASN A N 1 -ATOM 269 C CA . ASN A 1 84 ? 127.224 -1.876 200.476 1.00 17.88 ? 84 ASN A CA 1 -ATOM 270 C C . ASN A 1 84 ? 128.305 -1.266 199.582 1.00 22.16 ? 84 ASN A C 1 -ATOM 271 O O . ASN A 1 84 ? 129.461 -1.681 199.609 1.00 29.44 ? 84 ASN A O 1 -ATOM 272 C CB . ASN A 1 84 ? 127.277 -3.401 200.400 1.00 19.83 ? 84 ASN A CB 1 -ATOM 273 C CG . ASN A 1 84 ? 126.756 -4.055 201.658 1.00 24.35 ? 84 ASN A CG 1 -ATOM 274 O OD1 . ASN A 1 84 ? 126.767 -3.453 202.729 1.00 25.30 ? 84 ASN A OD1 1 -ATOM 275 N ND2 . ASN A 1 84 ? 126.289 -5.291 201.538 1.00 28.12 ? 84 ASN A ND2 1 -ATOM 276 N N . LEU A 1 85 ? 127.915 -0.278 198.788 1.00 21.81 ? 85 LEU A N 1 -ATOM 277 C CA . LEU A 1 85 ? 128.835 0.413 197.898 1.00 18.53 ? 85 LEU A CA 1 -ATOM 278 C C . LEU A 1 85 ? 128.525 1.901 198.025 1.00 20.72 ? 85 LEU A C 1 -ATOM 279 O O . LEU A 1 85 ? 127.689 2.434 197.294 1.00 22.97 ? 85 LEU A O 1 -ATOM 280 C CB . LEU A 1 85 ? 128.623 -0.042 196.454 1.00 22.04 ? 85 LEU A CB 1 -ATOM 281 C CG . LEU A 1 85 ? 128.719 -1.542 196.167 1.00 23.70 ? 85 LEU A CG 1 -ATOM 282 C CD1 . LEU A 1 85 ? 128.451 -1.780 194.689 1.00 17.97 ? 85 LEU A CD1 1 -ATOM 283 C CD2 . LEU A 1 85 ? 130.092 -2.071 196.552 1.00 20.01 ? 85 LEU A CD2 1 -ATOM 284 N N . PRO A 1 86 ? 129.195 2.587 198.967 1.00 17.44 ? 86 PRO A N 1 -ATOM 285 C CA . PRO A 1 86 ? 129.052 4.013 199.266 1.00 14.91 ? 86 PRO A CA 1 -ATOM 286 C C . PRO A 1 86 ? 128.601 4.905 198.114 1.00 17.38 ? 86 PRO A C 1 -ATOM 287 O O . PRO A 1 86 ? 127.534 5.516 198.181 1.00 20.74 ? 86 PRO A O 1 -ATOM 288 C CB . PRO A 1 86 ? 130.426 4.408 199.784 1.00 7.23 ? 86 PRO A CB 1 -ATOM 289 C CG . PRO A 1 86 ? 131.038 3.144 200.271 1.00 7.26 ? 86 PRO A CG 1 -ATOM 290 C CD . PRO A 1 86 ? 130.202 1.971 199.839 1.00 15.13 ? 86 PRO A CD 1 -ATOM 291 N N . ARG A 1 87 ? 129.404 4.987 197.058 1.00 14.66 ? 87 ARG A N 1 -ATOM 292 C CA . ARG A 1 87 ? 129.033 5.836 195.940 1.00 14.12 ? 87 ARG A CA 1 -ATOM 293 C C . ARG A 1 87 ? 127.756 5.361 195.265 1.00 17.56 ? 87 ARG A C 1 -ATOM 294 O O . ARG A 1 87 ? 126.808 6.131 195.112 1.00 22.46 ? 87 ARG A O 1 -ATOM 295 C CB . ARG A 1 87 ? 130.154 5.908 194.915 1.00 12.65 ? 87 ARG A CB 1 -ATOM 296 C CG . ARG A 1 87 ? 129.902 6.968 193.869 1.00 13.70 ? 87 ARG A CG 1 -ATOM 297 C CD . ARG A 1 87 ? 130.926 6.934 192.764 1.00 15.95 ? 87 ARG A CD 1 -ATOM 298 N NE . ARG A 1 87 ? 130.532 7.803 191.664 1.00 14.23 ? 87 ARG A NE 1 -ATOM 299 C CZ . ARG A 1 87 ? 129.893 7.381 190.579 1.00 21.29 ? 87 ARG A CZ 1 -ATOM 300 N NH1 . ARG A 1 87 ? 129.581 6.098 190.449 1.00 19.06 ? 87 ARG A NH1 1 -ATOM 301 N NH2 . ARG A 1 87 ? 129.561 8.243 189.626 1.00 25.32 ? 87 ARG A NH2 1 -ATOM 302 N N . VAL A 1 88 ? 127.726 4.096 194.859 1.00 17.07 ? 88 VAL A N 1 -ATOM 303 C CA . VAL A 1 88 ? 126.539 3.554 194.208 1.00 16.18 ? 88 VAL A CA 1 -ATOM 304 C C . VAL A 1 88 ? 125.334 3.780 195.114 1.00 16.10 ? 88 VAL A C 1 -ATOM 305 O O . VAL A 1 88 ? 124.249 4.118 194.643 1.00 15.34 ? 88 VAL A O 1 -ATOM 306 C CB . VAL A 1 88 ? 126.683 2.039 193.928 1.00 13.25 ? 88 VAL A CB 1 -ATOM 307 C CG1 . VAL A 1 88 ? 125.353 1.461 193.486 1.00 13.53 ? 88 VAL A CG1 1 -ATOM 308 C CG2 . VAL A 1 88 ? 127.719 1.811 192.857 1.00 16.64 ? 88 VAL A CG2 1 -ATOM 309 N N . TRP A 1 89 ? 125.534 3.602 196.417 1.00 16.16 ? 89 TRP A N 1 -ATOM 310 C CA . TRP A 1 89 ? 124.457 3.791 197.378 1.00 16.44 ? 89 TRP A CA 1 -ATOM 311 C C . TRP A 1 89 ? 123.927 5.214 197.305 1.00 17.94 ? 89 TRP A C 1 -ATOM 312 O O . TRP A 1 89 ? 122.720 5.441 197.296 1.00 20.24 ? 89 TRP A O 1 -ATOM 313 C CB . TRP A 1 89 ? 124.949 3.508 198.795 1.00 12.91 ? 89 TRP A CB 1 -ATOM 314 C CG . TRP A 1 89 ? 123.932 3.841 199.850 1.00 17.03 ? 89 TRP A CG 1 -ATOM 315 C CD1 . TRP A 1 89 ? 124.110 4.661 200.922 1.00 17.04 ? 89 TRP A CD1 1 -ATOM 316 C CD2 . TRP A 1 89 ? 122.575 3.373 199.922 1.00 20.28 ? 89 TRP A CD2 1 -ATOM 317 N NE1 . TRP A 1 89 ? 122.951 4.736 201.662 1.00 18.11 ? 89 TRP A NE1 1 -ATOM 318 C CE2 . TRP A 1 89 ? 121.993 3.957 201.071 1.00 20.39 ? 89 TRP A CE2 1 -ATOM 319 C CE3 . TRP A 1 89 ? 121.794 2.519 199.129 1.00 21.33 ? 89 TRP A CE3 1 -ATOM 320 C CZ2 . TRP A 1 89 ? 120.665 3.714 201.448 1.00 22.11 ? 89 TRP A CZ2 1 -ATOM 321 C CZ3 . TRP A 1 89 ? 120.472 2.277 199.505 1.00 21.93 ? 89 TRP A CZ3 1 -ATOM 322 C CH2 . TRP A 1 89 ? 119.923 2.875 200.655 1.00 22.89 ? 89 TRP A CH2 1 -ATOM 323 N N . SER A 1 90 ? 124.843 6.170 197.247 1.00 18.16 ? 90 SER A N 1 -ATOM 324 C CA . SER A 1 90 ? 124.482 7.576 197.180 1.00 17.19 ? 90 SER A CA 1 -ATOM 325 C C . SER A 1 90 ? 123.556 7.867 196.006 1.00 16.32 ? 90 SER A C 1 -ATOM 326 O O . SER A 1 90 ? 122.803 8.840 196.028 1.00 18.12 ? 90 SER A O 1 -ATOM 327 C CB . SER A 1 90 ? 125.747 8.428 197.072 1.00 17.03 ? 90 SER A CB 1 -ATOM 328 O OG . SER A 1 90 ? 125.440 9.733 196.618 1.00 23.27 ? 90 SER A OG 1 -ATOM 329 N N . LEU A 1 91 ? 123.613 7.023 194.982 1.00 16.26 ? 91 LEU A N 1 -ATOM 330 C CA . LEU A 1 91 ? 122.771 7.195 193.802 1.00 18.35 ? 91 LEU A CA 1 -ATOM 331 C C . LEU A 1 91 ? 121.490 6.388 193.928 1.00 20.03 ? 91 LEU A C 1 -ATOM 332 O O . LEU A 1 91 ? 120.390 6.917 193.785 1.00 24.11 ? 91 LEU A O 1 -ATOM 333 C CB . LEU A 1 91 ? 123.508 6.731 192.550 1.00 18.07 ? 91 LEU A CB 1 -ATOM 334 C CG . LEU A 1 91 ? 124.683 7.570 192.066 1.00 23.09 ? 91 LEU A CG 1 -ATOM 335 C CD1 . LEU A 1 91 ? 125.711 6.662 191.433 1.00 21.12 ? 91 LEU A CD1 1 -ATOM 336 C CD2 . LEU A 1 91 ? 124.196 8.599 191.064 1.00 26.80 ? 91 LEU A CD2 1 -ATOM 337 N N . ALA A 1 92 ? 121.649 5.096 194.193 1.00 19.85 ? 92 ALA A N 1 -ATOM 338 C CA . ALA A 1 92 ? 120.526 4.177 194.321 1.00 16.86 ? 92 ALA A CA 1 -ATOM 339 C C . ALA A 1 92 ? 119.507 4.591 195.370 1.00 16.22 ? 92 ALA A C 1 -ATOM 340 O O . ALA A 1 92 ? 118.317 4.340 195.207 1.00 22.89 ? 92 ALA A O 1 -ATOM 341 C CB . ALA A 1 92 ? 121.039 2.781 194.630 1.00 11.12 ? 92 ALA A CB 1 -ATOM 342 N N . ARG A 1 93 ? 119.966 5.224 196.443 1.00 15.32 ? 93 ARG A N 1 -ATOM 343 C CA . ARG A 1 93 ? 119.069 5.641 197.516 1.00 18.31 ? 93 ARG A CA 1 -ATOM 344 C C . ARG A 1 93 ? 118.056 6.696 197.074 1.00 17.78 ? 93 ARG A C 1 -ATOM 345 O O . ARG A 1 93 ? 117.085 6.964 197.779 1.00 18.52 ? 93 ARG A O 1 -ATOM 346 C CB . ARG A 1 93 ? 119.880 6.176 198.694 1.00 16.20 ? 93 ARG A CB 1 -ATOM 347 C CG . ARG A 1 93 ? 120.758 7.352 198.318 1.00 25.41 ? 93 ARG A CG 1 -ATOM 348 C CD . ARG A 1 93 ? 121.536 7.846 199.506 1.00 29.63 ? 93 ARG A CD 1 -ATOM 349 N NE . ARG A 1 93 ? 120.685 7.927 200.684 1.00 29.29 ? 93 ARG A NE 1 -ATOM 350 C CZ . ARG A 1 93 ? 121.139 7.965 201.930 1.00 25.83 ? 93 ARG A CZ 1 -ATOM 351 N NH1 . ARG A 1 93 ? 122.443 7.927 202.163 1.00 17.63 ? 93 ARG A NH1 1 -ATOM 352 N NH2 . ARG A 1 93 ? 120.285 8.041 202.940 1.00 27.74 ? 93 ARG A NH2 1 -ATOM 353 N N . CYS A 1 94 ? 118.283 7.302 195.915 1.00 16.54 ? 94 CYS A N 1 -ATOM 354 C CA . CYS A 1 94 ? 117.368 8.319 195.415 1.00 18.51 ? 94 CYS A CA 1 -ATOM 355 C C . CYS A 1 94 ? 116.232 7.664 194.646 1.00 19.71 ? 94 CYS A C 1 -ATOM 356 O O . CYS A 1 94 ? 115.351 8.336 194.099 1.00 20.17 ? 94 CYS A O 1 -ATOM 357 C CB . CYS A 1 94 ? 118.108 9.292 194.505 1.00 19.25 ? 94 CYS A CB 1 -ATOM 358 S SG . CYS A 1 94 ? 119.429 10.154 195.339 1.00 27.36 ? 94 CYS A SG 1 -ATOM 359 N N . TYR A 1 95 ? 116.251 6.341 194.619 1.00 15.30 ? 95 TYR A N 1 -ATOM 360 C CA . TYR A 1 95 ? 115.232 5.600 193.915 1.00 15.51 ? 95 TYR A CA 1 -ATOM 361 C C . TYR A 1 95 ? 114.657 4.531 194.818 1.00 18.02 ? 95 TYR A C 1 -ATOM 362 O O . TYR A 1 95 ? 115.329 4.054 195.729 1.00 20.34 ? 95 TYR A O 1 -ATOM 363 C CB . TYR A 1 95 ? 115.834 5.000 192.656 1.00 16.43 ? 95 TYR A CB 1 -ATOM 364 C CG . TYR A 1 95 ? 116.167 6.057 191.629 1.00 18.20 ? 95 TYR A CG 1 -ATOM 365 C CD1 . TYR A 1 95 ? 115.201 6.498 190.731 1.00 18.59 ? 95 TYR A CD1 1 -ATOM 366 C CD2 . TYR A 1 95 ? 117.443 6.629 191.564 1.00 19.89 ? 95 TYR A CD2 1 -ATOM 367 C CE1 . TYR A 1 95 ? 115.484 7.478 189.788 1.00 22.11 ? 95 TYR A CE1 1 -ATOM 368 C CE2 . TYR A 1 95 ? 117.742 7.616 190.619 1.00 17.22 ? 95 TYR A CE2 1 -ATOM 369 C CZ . TYR A 1 95 ? 116.752 8.034 189.735 1.00 22.72 ? 95 TYR A CZ 1 -ATOM 370 O OH . TYR A 1 95 ? 117.007 9.004 188.793 1.00 22.67 ? 95 TYR A OH 1 -ATOM 371 N N . SER A 1 96 ? 113.404 4.168 194.566 1.00 22.44 ? 96 SER A N 1 -ATOM 372 C CA . SER A 1 96 ? 112.707 3.178 195.374 1.00 27.23 ? 96 SER A CA 1 -ATOM 373 C C . SER A 1 96 ? 113.040 1.757 194.977 1.00 26.97 ? 96 SER A C 1 -ATOM 374 O O . SER A 1 96 ? 113.152 0.878 195.826 1.00 25.55 ? 96 SER A O 1 -ATOM 375 C CB . SER A 1 96 ? 111.197 3.381 195.258 1.00 27.83 ? 96 SER A CB 1 -ATOM 376 O OG . SER A 1 96 ? 110.533 2.830 196.379 1.00 44.15 ? 96 SER A OG 1 -ATOM 377 N N . MET A 1 97 ? 113.198 1.542 193.678 1.00 27.54 ? 97 MET A N 1 -ATOM 378 C CA . MET A 1 97 ? 113.485 0.220 193.161 1.00 26.22 ? 97 MET A CA 1 -ATOM 379 C C . MET A 1 97 ? 114.727 0.147 192.305 1.00 25.41 ? 97 MET A C 1 -ATOM 380 O O . MET A 1 97 ? 115.065 1.088 191.596 1.00 28.47 ? 97 MET A O 1 -ATOM 381 C CB . MET A 1 97 ? 112.305 -0.267 192.336 1.00 31.86 ? 97 MET A CB 1 -ATOM 382 C CG . MET A 1 97 ? 111.739 -1.563 192.832 1.00 43.39 ? 97 MET A CG 1 -ATOM 383 S SD . MET A 1 97 ? 110.254 -1.225 193.709 1.00 36.37 ? 97 MET A SD 1 -ATOM 384 C CE . MET A 1 97 ? 109.265 -0.595 192.344 1.00 45.83 ? 97 MET A CE 1 -ATOM 385 N N . TRP A 1 98 ? 115.403 -0.990 192.364 1.00 23.28 ? 98 TRP A N 1 -ATOM 386 C CA . TRP A 1 98 ? 116.596 -1.187 191.561 1.00 22.22 ? 98 TRP A CA 1 -ATOM 387 C C . TRP A 1 98 ? 116.545 -2.564 190.936 1.00 20.58 ? 98 TRP A C 1 -ATOM 388 O O . TRP A 1 98 ? 115.801 -3.432 191.386 1.00 22.02 ? 98 TRP A O 1 -ATOM 389 C CB . TRP A 1 98 ? 117.863 -1.019 192.410 1.00 18.09 ? 98 TRP A CB 1 -ATOM 390 C CG . TRP A 1 98 ? 118.231 -2.200 193.251 1.00 16.78 ? 98 TRP A CG 1 -ATOM 391 C CD1 . TRP A 1 98 ? 117.564 -2.669 194.347 1.00 20.67 ? 98 TRP A CD1 1 -ATOM 392 C CD2 . TRP A 1 98 ? 119.372 -3.049 193.081 1.00 18.43 ? 98 TRP A CD2 1 -ATOM 393 N NE1 . TRP A 1 98 ? 118.220 -3.759 194.871 1.00 18.75 ? 98 TRP A NE1 1 -ATOM 394 C CE2 . TRP A 1 98 ? 119.332 -4.015 194.113 1.00 19.66 ? 98 TRP A CE2 1 -ATOM 395 C CE3 . TRP A 1 98 ? 120.426 -3.089 192.156 1.00 19.12 ? 98 TRP A CE3 1 -ATOM 396 C CZ2 . TRP A 1 98 ? 120.307 -5.011 194.247 1.00 18.16 ? 98 TRP A CZ2 1 -ATOM 397 C CZ3 . TRP A 1 98 ? 121.394 -4.079 192.289 1.00 18.01 ? 98 TRP A CZ3 1 -ATOM 398 C CH2 . TRP A 1 98 ? 121.326 -5.027 193.328 1.00 18.08 ? 98 TRP A CH2 1 -ATOM 399 N N . LYS A 1 99 ? 117.320 -2.747 189.878 1.00 20.04 ? 99 LYS A N 1 -ATOM 400 C CA . LYS A 1 99 ? 117.377 -4.017 189.171 1.00 20.53 ? 99 LYS A CA 1 -ATOM 401 C C . LYS A 1 99 ? 118.799 -4.179 188.649 1.00 23.46 ? 99 LYS A C 1 -ATOM 402 O O . LYS A 1 99 ? 119.242 -3.433 187.771 1.00 26.99 ? 99 LYS A O 1 -ATOM 403 C CB . LYS A 1 99 ? 116.377 -4.011 188.016 1.00 21.33 ? 99 LYS A CB 1 -ATOM 404 C CG . LYS A 1 99 ? 116.585 -5.095 186.984 1.00 20.21 ? 99 LYS A CG 1 -ATOM 405 C CD . LYS A 1 99 ? 115.257 -5.712 186.593 1.00 31.00 ? 99 LYS A CD 1 -ATOM 406 C CE . LYS A 1 99 ? 115.147 -5.903 185.090 1.00 34.73 ? 99 LYS A CE 1 -ATOM 407 N NZ . LYS A 1 99 ? 115.328 -4.623 184.359 1.00 43.50 ? 99 LYS A NZ 1 -ATOM 408 N N . PRO A 1 100 ? 119.541 -5.154 189.190 1.00 21.83 ? 100 PRO A N 1 -ATOM 409 C CA . PRO A 1 100 ? 120.915 -5.361 188.737 1.00 18.80 ? 100 PRO A CA 1 -ATOM 410 C C . PRO A 1 100 ? 120.932 -5.935 187.337 1.00 19.39 ? 100 PRO A C 1 -ATOM 411 O O . PRO A 1 100 ? 120.226 -6.889 187.023 1.00 24.81 ? 100 PRO A O 1 -ATOM 412 C CB . PRO A 1 100 ? 121.489 -6.334 189.756 1.00 13.93 ? 100 PRO A CB 1 -ATOM 413 C CG . PRO A 1 100 ? 120.313 -7.097 190.217 1.00 23.17 ? 100 PRO A CG 1 -ATOM 414 C CD . PRO A 1 100 ? 119.153 -6.134 190.217 1.00 20.82 ? 100 PRO A CD 1 -ATOM 415 N N . THR A 1 101 ? 121.749 -5.333 186.496 1.00 21.92 ? 101 THR A N 1 -ATOM 416 C CA . THR A 1 101 ? 121.893 -5.756 185.121 1.00 18.94 ? 101 THR A CA 1 -ATOM 417 C C . THR A 1 101 ? 123.226 -6.480 184.955 1.00 19.63 ? 101 THR A C 1 -ATOM 418 O O . THR A 1 101 ? 123.349 -7.363 184.112 1.00 13.05 ? 101 THR A O 1 -ATOM 419 C CB . THR A 1 101 ? 121.843 -4.533 184.209 1.00 19.76 ? 101 THR A CB 1 -ATOM 420 O OG1 . THR A 1 101 ? 120.484 -4.292 183.855 1.00 27.70 ? 101 THR A OG1 1 -ATOM 421 C CG2 . THR A 1 101 ? 122.688 -4.727 182.957 1.00 29.95 ? 101 THR A CG2 1 -ATOM 422 N N . ARG A 1 102 ? 124.220 -6.112 185.766 1.00 21.26 ? 102 ARG A N 1 -ATOM 423 C CA . ARG A 1 102 ? 125.518 -6.746 185.656 1.00 23.16 ? 102 ARG A CA 1 -ATOM 424 C C . ARG A 1 102 ? 126.141 -7.333 186.915 1.00 28.12 ? 102 ARG A C 1 -ATOM 425 O O . ARG A 1 102 ? 126.212 -8.554 187.057 1.00 41.91 ? 102 ARG A O 1 -ATOM 426 C CB . ARG A 1 102 ? 126.520 -5.802 185.019 1.00 21.15 ? 102 ARG A CB 1 -ATOM 427 C CG . ARG A 1 102 ? 127.801 -6.507 184.625 1.00 22.26 ? 102 ARG A CG 1 -ATOM 428 C CD . ARG A 1 102 ? 128.663 -5.636 183.757 1.00 31.07 ? 102 ARG A CD 1 -ATOM 429 N NE . ARG A 1 102 ? 130.057 -6.059 183.789 1.00 43.16 ? 102 ARG A NE 1 -ATOM 430 C CZ . ARG A 1 102 ? 131.035 -5.422 183.153 1.00 50.89 ? 102 ARG A CZ 1 -ATOM 431 N NH1 . ARG A 1 102 ? 130.756 -4.330 182.449 1.00 48.90 ? 102 ARG A NH1 1 -ATOM 432 N NH2 . ARG A 1 102 ? 132.287 -5.870 183.223 1.00 44.19 ? 102 ARG A NH2 1 -ATOM 433 N N . TRP A 1 103 ? 126.608 -6.497 187.827 1.00 20.65 ? 103 TRP A N 1 -ATOM 434 C CA . TRP A 1 103 ? 127.263 -7.019 189.038 1.00 23.12 ? 103 TRP A CA 1 -ATOM 435 C C . TRP A 1 103 ? 128.360 -8.087 188.867 1.00 19.34 ? 103 TRP A C 1 -ATOM 436 O O . TRP A 1 103 ? 128.092 -9.283 188.973 1.00 15.98 ? 103 TRP A O 1 -ATOM 437 C CB . TRP A 1 103 ? 126.250 -7.576 190.047 1.00 16.35 ? 103 TRP A CB 1 -ATOM 438 C CG . TRP A 1 103 ? 126.789 -7.417 191.430 1.00 19.53 ? 103 TRP A CG 1 -ATOM 439 C CD1 . TRP A 1 103 ? 127.863 -8.072 191.973 1.00 22.24 ? 103 TRP A CD1 1 -ATOM 440 C CD2 . TRP A 1 103 ? 126.396 -6.431 192.392 1.00 20.73 ? 103 TRP A CD2 1 -ATOM 441 N NE1 . TRP A 1 103 ? 128.168 -7.547 193.207 1.00 18.31 ? 103 TRP A NE1 1 -ATOM 442 C CE2 . TRP A 1 103 ? 127.284 -6.540 193.490 1.00 20.03 ? 103 TRP A CE2 1 -ATOM 443 C CE3 . TRP A 1 103 ? 125.385 -5.463 192.431 1.00 16.78 ? 103 TRP A CE3 1 -ATOM 444 C CZ2 . TRP A 1 103 ? 127.188 -5.715 194.616 1.00 19.85 ? 103 TRP A CZ2 1 -ATOM 445 C CZ3 . TRP A 1 103 ? 125.290 -4.643 193.550 1.00 22.15 ? 103 TRP A CZ3 1 -ATOM 446 C CH2 . TRP A 1 103 ? 126.188 -4.775 194.628 1.00 19.71 ? 103 TRP A CH2 1 -ATOM 447 N N . ASP A 1 104 ? 129.594 -7.640 188.636 1.00 22.34 ? 104 ASP A N 1 -ATOM 448 C CA . ASP A 1 104 ? 130.751 -8.530 188.492 1.00 24.10 ? 104 ASP A CA 1 -ATOM 449 C C . ASP A 1 104 ? 131.771 -8.116 189.541 1.00 25.01 ? 104 ASP A C 1 -ATOM 450 O O . ASP A 1 104 ? 131.984 -6.924 189.759 1.00 32.18 ? 104 ASP A O 1 -ATOM 451 C CB . ASP A 1 104 ? 131.408 -8.372 187.123 1.00 26.11 ? 104 ASP A CB 1 -ATOM 452 C CG . ASP A 1 104 ? 130.616 -9.013 186.019 1.00 31.78 ? 104 ASP A CG 1 -ATOM 453 O OD1 . ASP A 1 104 ? 129.653 -9.744 186.331 1.00 35.33 ? 104 ASP A OD1 1 -ATOM 454 O OD2 . ASP A 1 104 ? 130.959 -8.784 184.838 1.00 32.16 ? 104 ASP A OD2 1 -ATOM 455 N N . VAL A 1 105 ? 132.398 -9.083 190.198 1.00 22.19 ? 105 VAL A N 1 -ATOM 456 C CA . VAL A 1 105 ? 133.403 -8.753 191.196 1.00 17.90 ? 105 VAL A CA 1 -ATOM 457 C C . VAL A 1 105 ? 134.755 -9.282 190.733 1.00 20.28 ? 105 VAL A C 1 -ATOM 458 O O . VAL A 1 105 ? 134.941 -10.488 190.532 1.00 19.90 ? 105 VAL A O 1 -ATOM 459 C CB . VAL A 1 105 ? 133.043 -9.329 192.574 1.00 17.35 ? 105 VAL A CB 1 -ATOM 460 C CG1 . VAL A 1 105 ? 134.157 -9.063 193.563 1.00 14.06 ? 105 VAL A CG1 1 -ATOM 461 C CG2 . VAL A 1 105 ? 131.767 -8.689 193.067 1.00 19.80 ? 105 VAL A CG2 1 -ATOM 462 N N . VAL A 1 106 ? 135.685 -8.351 190.545 1.00 20.03 ? 106 VAL A N 1 -ATOM 463 C CA . VAL A 1 106 ? 137.030 -8.654 190.086 1.00 19.27 ? 106 VAL A CA 1 -ATOM 464 C C . VAL A 1 106 ? 138.007 -8.737 191.238 1.00 20.80 ? 106 VAL A C 1 -ATOM 465 O O . VAL A 1 106 ? 137.973 -7.914 192.153 1.00 20.97 ? 106 VAL A O 1 -ATOM 466 C CB . VAL A 1 106 ? 137.574 -7.557 189.154 1.00 20.81 ? 106 VAL A CB 1 -ATOM 467 C CG1 . VAL A 1 106 ? 138.665 -8.125 188.281 1.00 24.16 ? 106 VAL A CG1 1 -ATOM 468 C CG2 . VAL A 1 106 ? 136.463 -6.978 188.313 1.00 31.38 ? 106 VAL A CG2 1 -ATOM 469 N N . TYR A 1 107 ? 138.881 -9.734 191.187 1.00 19.23 ? 107 TYR A N 1 -ATOM 470 C CA . TYR A 1 107 ? 139.903 -9.878 192.205 1.00 18.77 ? 107 TYR A CA 1 -ATOM 471 C C . TYR A 1 107 ? 141.182 -9.319 191.602 1.00 20.45 ? 107 TYR A C 1 -ATOM 472 O O . TYR A 1 107 ? 141.622 -9.760 190.536 1.00 25.09 ? 107 TYR A O 1 -ATOM 473 C CB . TYR A 1 107 ? 140.132 -11.340 192.574 1.00 15.82 ? 107 TYR A CB 1 -ATOM 474 C CG . TYR A 1 107 ? 141.379 -11.523 193.411 1.00 17.47 ? 107 TYR A CG 1 -ATOM 475 C CD1 . TYR A 1 107 ? 141.412 -11.096 194.739 1.00 15.23 ? 107 TYR A CD1 1 -ATOM 476 C CD2 . TYR A 1 107 ? 142.540 -12.087 192.868 1.00 15.14 ? 107 TYR A CD2 1 -ATOM 477 C CE1 . TYR A 1 107 ? 142.566 -11.224 195.512 1.00 13.84 ? 107 TYR A CE1 1 -ATOM 478 C CE2 . TYR A 1 107 ? 143.702 -12.221 193.632 1.00 16.39 ? 107 TYR A CE2 1 -ATOM 479 C CZ . TYR A 1 107 ? 143.705 -11.785 194.953 1.00 15.62 ? 107 TYR A CZ 1 -ATOM 480 O OH . TYR A 1 107 ? 144.839 -11.910 195.722 1.00 18.92 ? 107 TYR A OH 1 -ATOM 481 N N . LEU A 1 108 ? 141.762 -8.329 192.265 1.00 18.75 ? 108 LEU A N 1 -ATOM 482 C CA . LEU A 1 108 ? 143.001 -7.733 191.791 1.00 17.11 ? 108 LEU A CA 1 -ATOM 483 C C . LEU A 1 108 ? 144.016 -7.962 192.903 1.00 19.21 ? 108 LEU A C 1 -ATOM 484 O O . LEU A 1 108 ? 143.873 -7.436 194.011 1.00 20.92 ? 108 LEU A O 1 -ATOM 485 C CB . LEU A 1 108 ? 142.797 -6.246 191.510 1.00 13.19 ? 108 LEU A CB 1 -ATOM 486 C CG . LEU A 1 108 ? 141.975 -5.955 190.246 1.00 7.22 ? 108 LEU A CG 1 -ATOM 487 C CD1 . LEU A 1 108 ? 141.764 -4.465 190.096 1.00 11.26 ? 108 LEU A CD1 1 -ATOM 488 C CD2 . LEU A 1 108 ? 142.693 -6.491 189.032 1.00 11.72 ? 108 LEU A CD2 1 -ATOM 489 N N . PRO A 1 109 ? 145.064 -8.750 192.613 1.00 18.65 ? 109 PRO A N 1 -ATOM 490 C CA . PRO A 1 109 ? 146.111 -9.080 193.576 1.00 18.10 ? 109 PRO A CA 1 -ATOM 491 C C . PRO A 1 109 ? 147.147 -8.006 193.780 1.00 20.21 ? 109 PRO A C 1 -ATOM 492 O O . PRO A 1 109 ? 147.373 -7.167 192.907 1.00 25.43 ? 109 PRO A O 1 -ATOM 493 C CB . PRO A 1 109 ? 146.740 -10.329 192.986 1.00 21.29 ? 109 PRO A CB 1 -ATOM 494 C CG . PRO A 1 109 ? 146.657 -10.083 191.513 1.00 17.91 ? 109 PRO A CG 1 -ATOM 495 C CD . PRO A 1 109 ? 145.346 -9.345 191.293 1.00 19.28 ? 109 PRO A CD 1 -ATOM 496 N N . GLU A 1 110 ? 147.782 -8.050 194.945 1.00 19.75 ? 110 GLU A N 1 -ATOM 497 C CA . GLU A 1 110 ? 148.839 -7.118 195.267 1.00 20.94 ? 110 GLU A CA 1 -ATOM 498 C C . GLU A 1 110 ? 149.850 -7.749 196.233 1.00 17.85 ? 110 GLU A C 1 -ATOM 499 O O . GLU A 1 110 ? 150.241 -7.158 197.240 1.00 17.71 ? 110 GLU A O 1 -ATOM 500 C CB . GLU A 1 110 ? 148.249 -5.827 195.823 1.00 18.54 ? 110 GLU A CB 1 -ATOM 501 C CG . GLU A 1 110 ? 147.439 -5.970 197.067 1.00 28.40 ? 110 GLU A CG 1 -ATOM 502 C CD . GLU A 1 110 ? 147.091 -4.614 197.631 1.00 42.99 ? 110 GLU A CD 1 -ATOM 503 O OE1 . GLU A 1 110 ? 146.219 -3.939 197.039 1.00 45.76 ? 110 GLU A OE1 1 -ATOM 504 O OE2 . GLU A 1 110 ? 147.696 -4.217 198.651 1.00 48.82 ? 110 GLU A OE2 1 -ATOM 505 N N . VAL A 1 111 ? 150.265 -8.968 195.903 1.00 15.18 ? 111 VAL A N 1 -ATOM 506 C CA . VAL A 1 111 ? 151.235 -9.699 196.703 1.00 12.87 ? 111 VAL A CA 1 -ATOM 507 C C . VAL A 1 111 ? 152.304 -10.313 195.810 1.00 17.31 ? 111 VAL A C 1 -ATOM 508 O O . VAL A 1 111 ? 152.167 -10.346 194.582 1.00 19.79 ? 111 VAL A O 1 -ATOM 509 C CB . VAL A 1 111 ? 150.575 -10.829 197.526 1.00 9.12 ? 111 VAL A CB 1 -ATOM 510 C CG1 . VAL A 1 111 ? 149.619 -10.233 198.523 1.00 15.17 ? 111 VAL A CG1 1 -ATOM 511 C CG2 . VAL A 1 111 ? 149.860 -11.813 196.616 1.00 2.68 ? 111 VAL A CG2 1 -ATOM 512 N N . SER A 1 112 ? 153.366 -10.799 196.445 1.00 16.01 ? 112 SER A N 1 -ATOM 513 C CA . SER A 1 112 ? 154.489 -11.411 195.759 1.00 13.16 ? 112 SER A CA 1 -ATOM 514 C C . SER A 1 112 ? 154.098 -12.691 195.038 1.00 18.79 ? 112 SER A C 1 -ATOM 515 O O . SER A 1 112 ? 153.192 -13.410 195.468 1.00 20.18 ? 112 SER A O 1 -ATOM 516 C CB . SER A 1 112 ? 155.581 -11.725 196.765 1.00 13.77 ? 112 SER A CB 1 -ATOM 517 O OG . SER A 1 112 ? 156.098 -13.024 196.556 1.00 16.77 ? 112 SER A OG 1 -ATOM 518 N N . ALA A 1 113 ? 154.806 -12.979 193.950 1.00 18.05 ? 113 ALA A N 1 -ATOM 519 C CA . ALA A 1 113 ? 154.550 -14.170 193.148 1.00 14.25 ? 113 ALA A CA 1 -ATOM 520 C C . ALA A 1 113 ? 154.955 -15.432 193.887 1.00 15.48 ? 113 ALA A C 1 -ATOM 521 O O . ALA A 1 113 ? 154.968 -16.518 193.314 1.00 20.63 ? 113 ALA A O 1 -ATOM 522 C CB . ALA A 1 113 ? 155.297 -14.086 191.830 1.00 8.81 ? 113 ALA A CB 1 -ATOM 523 N N . THR A 1 114 ? 155.283 -15.294 195.162 1.00 16.26 ? 114 THR A N 1 -ATOM 524 C CA . THR A 1 114 ? 155.673 -16.446 195.947 1.00 18.54 ? 114 THR A CA 1 -ATOM 525 C C . THR A 1 114 ? 154.623 -16.824 196.963 1.00 17.72 ? 114 THR A C 1 -ATOM 526 O O . THR A 1 114 ? 154.760 -17.836 197.646 1.00 24.24 ? 114 THR A O 1 -ATOM 527 C CB . THR A 1 114 ? 156.945 -16.183 196.698 1.00 28.86 ? 114 THR A CB 1 -ATOM 528 O OG1 . THR A 1 114 ? 157.640 -15.109 196.053 1.00 56.71 ? 114 THR A OG1 1 -ATOM 529 C CG2 . THR A 1 114 ? 157.827 -17.450 196.737 1.00 38.76 ? 114 THR A CG2 1 -ATOM 530 N N . VAL A 1 115 ? 153.570 -16.027 197.084 1.00 13.32 ? 115 VAL A N 1 -ATOM 531 C CA . VAL A 1 115 ? 152.566 -16.385 198.060 1.00 12.26 ? 115 VAL A CA 1 -ATOM 532 C C . VAL A 1 115 ? 151.795 -17.595 197.553 1.00 15.26 ? 115 VAL A C 1 -ATOM 533 O O . VAL A 1 115 ? 151.469 -17.689 196.366 1.00 18.66 ? 115 VAL A O 1 -ATOM 534 C CB . VAL A 1 115 ? 151.620 -15.201 198.384 1.00 8.14 ? 115 VAL A CB 1 -ATOM 535 C CG1 . VAL A 1 115 ? 152.248 -13.888 197.937 1.00 7.18 ? 115 VAL A CG1 1 -ATOM 536 C CG2 . VAL A 1 115 ? 150.278 -15.422 197.765 1.00 16.90 ? 115 VAL A CG2 1 -ATOM 537 N N . ALA A 1 116 ? 151.545 -18.541 198.454 1.00 15.16 ? 116 ALA A N 1 -ATOM 538 C CA . ALA A 1 116 ? 150.814 -19.745 198.107 1.00 12.24 ? 116 ALA A CA 1 -ATOM 539 C C . ALA A 1 116 ? 149.349 -19.557 198.436 1.00 16.83 ? 116 ALA A C 1 -ATOM 540 O O . ALA A 1 116 ? 148.969 -18.601 199.118 1.00 16.07 ? 116 ALA A O 1 -ATOM 541 C CB . ALA A 1 116 ? 151.356 -20.925 198.861 1.00 12.81 ? 116 ALA A CB 1 -ATOM 542 N N . GLY A 1 117 ? 148.534 -20.486 197.950 1.00 22.13 ? 117 GLY A N 1 -ATOM 543 C CA . GLY A 1 117 ? 147.106 -20.418 198.182 1.00 23.73 ? 117 GLY A CA 1 -ATOM 544 C C . GLY A 1 117 ? 146.432 -19.720 197.024 1.00 23.70 ? 117 GLY A C 1 -ATOM 545 O O . GLY A 1 117 ? 147.097 -19.133 196.168 1.00 25.41 ? 117 GLY A O 1 -ATOM 546 N N . SER A 1 118 ? 145.107 -19.781 196.999 1.00 25.41 ? 118 SER A N 1 -ATOM 547 C CA . SER A 1 118 ? 144.336 -19.153 195.940 1.00 25.36 ? 118 SER A CA 1 -ATOM 548 C C . SER A 1 118 ? 143.020 -18.627 196.493 1.00 24.36 ? 118 SER A C 1 -ATOM 549 O O . SER A 1 118 ? 142.625 -18.967 197.607 1.00 27.27 ? 118 SER A O 1 -ATOM 550 C CB . SER A 1 118 ? 144.055 -20.166 194.838 1.00 24.37 ? 118 SER A CB 1 -ATOM 551 O OG . SER A 1 118 ? 143.287 -21.234 195.352 1.00 31.75 ? 118 SER A OG 1 -ATOM 552 N N . ILE A 1 119 ? 142.350 -17.788 195.712 1.00 19.89 ? 119 ILE A N 1 -ATOM 553 C CA . ILE A 1 119 ? 141.071 -17.230 196.118 1.00 17.48 ? 119 ILE A CA 1 -ATOM 554 C C . ILE A 1 119 ? 139.966 -17.983 195.385 1.00 21.00 ? 119 ILE A C 1 -ATOM 555 O O . ILE A 1 119 ? 140.123 -18.366 194.222 1.00 19.95 ? 119 ILE A O 1 -ATOM 556 C CB . ILE A 1 119 ? 140.971 -15.729 195.775 1.00 13.49 ? 119 ILE A CB 1 -ATOM 557 C CG1 . ILE A 1 119 ? 139.569 -15.209 196.092 1.00 12.48 ? 119 ILE A CG1 1 -ATOM 558 C CG2 . ILE A 1 119 ? 141.278 -15.510 194.311 1.00 10.62 ? 119 ILE A CG2 1 -ATOM 559 C CD1 . ILE A 1 119 ? 139.432 -13.703 195.959 1.00 10.82 ? 119 ILE A CD1 1 -ATOM 560 N N . GLU A 1 120 ? 138.859 -18.212 196.081 1.00 19.15 ? 120 GLU A N 1 -ATOM 561 C CA . GLU A 1 120 ? 137.725 -18.912 195.502 1.00 18.54 ? 120 GLU A CA 1 -ATOM 562 C C . GLU A 1 120 ? 136.510 -18.015 195.644 1.00 18.52 ? 120 GLU A C 1 -ATOM 563 O O . GLU A 1 120 ? 136.294 -17.409 196.693 1.00 19.82 ? 120 GLU A O 1 -ATOM 564 C CB . GLU A 1 120 ? 137.499 -20.241 196.221 1.00 15.03 ? 120 GLU A CB 1 -ATOM 565 C CG . GLU A 1 120 ? 138.611 -21.242 195.966 1.00 23.70 ? 120 GLU A CG 1 -ATOM 566 C CD . GLU A 1 120 ? 138.578 -22.439 196.903 1.00 25.61 ? 120 GLU A CD 1 -ATOM 567 O OE1 . GLU A 1 120 ? 137.725 -22.474 197.818 1.00 20.08 ? 120 GLU A OE1 1 -ATOM 568 O OE2 . GLU A 1 120 ? 139.417 -23.348 196.715 1.00 30.94 ? 120 GLU A OE2 1 -ATOM 569 N N . MET A 1 121 ? 135.730 -17.919 194.577 1.00 16.04 ? 121 MET A N 1 -ATOM 570 C CA . MET A 1 121 ? 134.545 -17.082 194.586 1.00 13.78 ? 121 MET A CA 1 -ATOM 571 C C . MET A 1 121 ? 133.377 -17.771 193.902 1.00 15.89 ? 121 MET A C 1 -ATOM 572 O O . MET A 1 121 ? 133.552 -18.541 192.955 1.00 16.79 ? 121 MET A O 1 -ATOM 573 C CB . MET A 1 121 ? 134.836 -15.757 193.881 1.00 15.34 ? 121 MET A CB 1 -ATOM 574 C CG . MET A 1 121 ? 135.684 -14.790 194.687 1.00 19.76 ? 121 MET A CG 1 -ATOM 575 S SD . MET A 1 121 ? 135.850 -13.181 193.874 1.00 21.97 ? 121 MET A SD 1 -ATOM 576 C CE . MET A 1 121 ? 136.808 -13.612 192.418 1.00 22.32 ? 121 MET A CE 1 -ATOM 577 N N . CYS A 1 122 ? 132.180 -17.483 194.394 1.00 15.43 ? 122 CYS A N 1 -ATOM 578 C CA . CYS A 1 122 ? 130.957 -18.046 193.842 1.00 15.68 ? 122 CYS A CA 1 -ATOM 579 C C . CYS A 1 122 ? 129.812 -17.199 194.385 1.00 17.35 ? 122 CYS A C 1 -ATOM 580 O O . CYS A 1 122 ? 130.004 -16.418 195.321 1.00 18.97 ? 122 CYS A O 1 -ATOM 581 C CB . CYS A 1 122 ? 130.805 -19.499 194.274 1.00 11.91 ? 122 CYS A CB 1 -ATOM 582 S SG . CYS A 1 122 ? 130.452 -19.706 196.032 1.00 27.06 ? 122 CYS A SG 1 -ATOM 583 N N . PHE A 1 123 ? 128.629 -17.330 193.798 1.00 15.03 ? 123 PHE A N 1 -ATOM 584 C CA . PHE A 1 123 ? 127.499 -16.538 194.258 1.00 16.74 ? 123 PHE A CA 1 -ATOM 585 C C . PHE A 1 123 ? 126.433 -17.445 194.850 1.00 19.44 ? 123 PHE A C 1 -ATOM 586 O O . PHE A 1 123 ? 126.214 -18.559 194.366 1.00 25.08 ? 123 PHE A O 1 -ATOM 587 C CB . PHE A 1 123 ? 126.903 -15.715 193.102 1.00 12.68 ? 123 PHE A CB 1 -ATOM 588 C CG . PHE A 1 123 ? 127.694 -14.467 192.757 1.00 17.04 ? 123 PHE A CG 1 -ATOM 589 C CD1 . PHE A 1 123 ? 127.492 -13.275 193.451 1.00 15.49 ? 123 PHE A CD1 1 -ATOM 590 C CD2 . PHE A 1 123 ? 128.610 -14.473 191.704 1.00 16.12 ? 123 PHE A CD2 1 -ATOM 591 C CE1 . PHE A 1 123 ? 128.203 -12.100 193.100 1.00 22.94 ? 123 PHE A CE1 1 -ATOM 592 C CE2 . PHE A 1 123 ? 129.322 -13.305 191.350 1.00 16.13 ? 123 PHE A CE2 1 -ATOM 593 C CZ . PHE A 1 123 ? 129.117 -12.115 192.042 1.00 7.88 ? 123 PHE A CZ 1 -ATOM 594 N N . LEU A 1 124 ? 125.789 -16.966 195.911 1.00 16.74 ? 124 LEU A N 1 -ATOM 595 C CA . LEU A 1 124 ? 124.724 -17.703 196.578 1.00 15.73 ? 124 LEU A CA 1 -ATOM 596 C C . LEU A 1 124 ? 123.414 -16.943 196.332 1.00 20.20 ? 124 LEU A C 1 -ATOM 597 O O . LEU A 1 124 ? 123.260 -15.793 196.762 1.00 22.06 ? 124 LEU A O 1 -ATOM 598 C CB . LEU A 1 124 ? 125.015 -17.800 198.075 1.00 10.25 ? 124 LEU A CB 1 -ATOM 599 C CG . LEU A 1 124 ? 126.230 -18.639 198.472 1.00 13.13 ? 124 LEU A CG 1 -ATOM 600 C CD1 . LEU A 1 124 ? 126.650 -18.308 199.901 1.00 17.90 ? 124 LEU A CD1 1 -ATOM 601 C CD2 . LEU A 1 124 ? 125.892 -20.106 198.358 1.00 14.87 ? 124 LEU A CD2 1 -ATOM 602 N N . TYR A 1 125 ? 122.467 -17.580 195.649 1.00 17.64 ? 125 TYR A N 1 -ATOM 603 C CA . TYR A 1 125 ? 121.210 -16.910 195.338 1.00 16.09 ? 125 TYR A CA 1 -ATOM 604 C C . TYR A 1 125 ? 120.047 -17.180 196.285 1.00 17.75 ? 125 TYR A C 1 -ATOM 605 O O . TYR A 1 125 ? 118.915 -16.797 196.003 1.00 18.94 ? 125 TYR A O 1 -ATOM 606 C CB . TYR A 1 125 ? 120.807 -17.219 193.896 1.00 13.01 ? 125 TYR A CB 1 -ATOM 607 C CG . TYR A 1 125 ? 121.855 -16.789 192.891 1.00 12.75 ? 125 TYR A CG 1 -ATOM 608 C CD1 . TYR A 1 125 ? 122.906 -17.638 192.549 1.00 10.90 ? 125 TYR A CD1 1 -ATOM 609 C CD2 . TYR A 1 125 ? 121.814 -15.522 192.303 1.00 15.28 ? 125 TYR A CD2 1 -ATOM 610 C CE1 . TYR A 1 125 ? 123.892 -17.242 191.651 1.00 11.95 ? 125 TYR A CE1 1 -ATOM 611 C CE2 . TYR A 1 125 ? 122.803 -15.112 191.395 1.00 11.81 ? 125 TYR A CE2 1 -ATOM 612 C CZ . TYR A 1 125 ? 123.838 -15.979 191.078 1.00 14.54 ? 125 TYR A CZ 1 -ATOM 613 O OH . TYR A 1 125 ? 124.825 -15.596 190.194 1.00 20.96 ? 125 TYR A OH 1 -ATOM 614 N N . ASP A 1 126 ? 120.321 -17.837 197.407 1.00 16.58 ? 126 ASP A N 1 -ATOM 615 C CA . ASP A 1 126 ? 119.290 -18.099 198.405 1.00 16.05 ? 126 ASP A CA 1 -ATOM 616 C C . ASP A 1 126 ? 119.919 -17.927 199.783 1.00 18.92 ? 126 ASP A C 1 -ATOM 617 O O . ASP A 1 126 ? 120.836 -18.655 200.159 1.00 17.75 ? 126 ASP A O 1 -ATOM 618 C CB . ASP A 1 126 ? 118.724 -19.511 198.263 1.00 18.68 ? 126 ASP A CB 1 -ATOM 619 C CG . ASP A 1 126 ? 117.687 -19.834 199.330 1.00 22.36 ? 126 ASP A CG 1 -ATOM 620 O OD1 . ASP A 1 126 ? 117.404 -18.977 200.188 1.00 26.62 ? 126 ASP A OD1 1 -ATOM 621 O OD2 . ASP A 1 126 ? 117.146 -20.952 199.319 1.00 30.48 ? 126 ASP A OD2 1 -ATOM 622 N N . TYR A 1 127 ? 119.427 -16.950 200.532 1.00 19.06 ? 127 TYR A N 1 -ATOM 623 C CA . TYR A 1 127 ? 119.950 -16.675 201.861 1.00 18.62 ? 127 TYR A CA 1 -ATOM 624 C C . TYR A 1 127 ? 119.977 -17.905 202.751 1.00 21.30 ? 127 TYR A C 1 -ATOM 625 O O . TYR A 1 127 ? 120.828 -18.029 203.631 1.00 29.81 ? 127 TYR A O 1 -ATOM 626 C CB . TYR A 1 127 ? 119.112 -15.598 202.537 1.00 16.06 ? 127 TYR A CB 1 -ATOM 627 C CG . TYR A 1 127 ? 119.865 -14.868 203.616 1.00 18.12 ? 127 TYR A CG 1 -ATOM 628 C CD1 . TYR A 1 127 ? 120.994 -14.114 203.311 1.00 10.71 ? 127 TYR A CD1 1 -ATOM 629 C CD2 . TYR A 1 127 ? 119.464 -14.948 204.947 1.00 19.72 ? 127 TYR A CD2 1 -ATOM 630 C CE1 . TYR A 1 127 ? 121.702 -13.460 204.304 1.00 21.28 ? 127 TYR A CE1 1 -ATOM 631 C CE2 . TYR A 1 127 ? 120.169 -14.297 205.949 1.00 18.13 ? 127 TYR A CE2 1 -ATOM 632 C CZ . TYR A 1 127 ? 121.285 -13.557 205.622 1.00 18.80 ? 127 TYR A CZ 1 -ATOM 633 O OH . TYR A 1 127 ? 121.988 -12.916 206.612 1.00 27.34 ? 127 TYR A OH 1 -ATOM 634 N N . ALA A 1 128 ? 119.033 -18.807 202.520 1.00 20.75 ? 128 ALA A N 1 -ATOM 635 C CA . ALA A 1 128 ? 118.915 -20.026 203.301 1.00 18.03 ? 128 ALA A CA 1 -ATOM 636 C C . ALA A 1 128 ? 120.046 -21.002 203.037 1.00 20.47 ? 128 ALA A C 1 -ATOM 637 O O . ALA A 1 128 ? 120.381 -21.812 203.894 1.00 30.37 ? 128 ALA A O 1 -ATOM 638 C CB . ALA A 1 128 ? 117.584 -20.691 203.010 1.00 22.71 ? 128 ALA A CB 1 -ATOM 639 N N . ASP A 1 129 ? 120.640 -20.926 201.854 1.00 21.66 ? 129 ASP A N 1 -ATOM 640 C CA . ASP A 1 129 ? 121.720 -21.837 201.501 1.00 22.54 ? 129 ASP A CA 1 -ATOM 641 C C . ASP A 1 129 ? 122.951 -21.695 202.383 1.00 22.69 ? 129 ASP A C 1 -ATOM 642 O O . ASP A 1 129 ? 123.365 -20.589 202.734 1.00 22.46 ? 129 ASP A O 1 -ATOM 643 C CB . ASP A 1 129 ? 122.097 -21.657 200.031 1.00 22.31 ? 129 ASP A CB 1 -ATOM 644 C CG . ASP A 1 129 ? 121.047 -22.226 199.103 1.00 26.67 ? 129 ASP A CG 1 -ATOM 645 O OD1 . ASP A 1 129 ? 120.282 -23.096 199.577 1.00 28.93 ? 129 ASP A OD1 1 -ATOM 646 O OD2 . ASP A 1 129 ? 120.980 -21.813 197.921 1.00 26.18 ? 129 ASP A OD2 1 -ATOM 647 N N . THR A 1 130 ? 123.527 -22.836 202.739 1.00 23.02 ? 130 THR A N 1 -ATOM 648 C CA . THR A 1 130 ? 124.710 -22.876 203.584 1.00 21.36 ? 130 THR A CA 1 -ATOM 649 C C . THR A 1 130 ? 125.928 -22.354 202.851 1.00 20.20 ? 130 THR A C 1 -ATOM 650 O O . THR A 1 130 ? 126.116 -22.616 201.664 1.00 25.42 ? 130 THR A O 1 -ATOM 651 C CB . THR A 1 130 ? 125.008 -24.302 204.052 1.00 16.22 ? 130 THR A CB 1 -ATOM 652 O OG1 . THR A 1 130 ? 123.783 -24.952 204.404 1.00 21.00 ? 130 THR A OG1 1 -ATOM 653 C CG2 . THR A 1 130 ? 125.910 -24.276 205.248 1.00 11.70 ? 130 THR A CG2 1 -ATOM 654 N N . ILE A 1 131 ? 126.755 -21.616 203.574 1.00 17.57 ? 131 ILE A N 1 -ATOM 655 C CA . ILE A 1 131 ? 127.963 -21.040 203.015 1.00 18.49 ? 131 ILE A CA 1 -ATOM 656 C C . ILE A 1 131 ? 129.041 -22.102 202.874 1.00 21.55 ? 131 ILE A C 1 -ATOM 657 O O . ILE A 1 131 ? 129.368 -22.793 203.841 1.00 26.85 ? 131 ILE A O 1 -ATOM 658 C CB . ILE A 1 131 ? 128.492 -19.917 203.921 1.00 16.46 ? 131 ILE A CB 1 -ATOM 659 C CG1 . ILE A 1 131 ? 127.406 -18.858 204.098 1.00 5.35 ? 131 ILE A CG1 1 -ATOM 660 C CG2 . ILE A 1 131 ? 129.770 -19.326 203.341 1.00 16.45 ? 131 ILE A CG2 1 -ATOM 661 C CD1 . ILE A 1 131 ? 127.904 -17.597 204.689 1.00 7.62 ? 131 ILE A CD1 1 -ATOM 662 N N . PRO A 1 132 ? 129.596 -22.254 201.661 1.00 21.28 ? 132 PRO A N 1 -ATOM 663 C CA . PRO A 1 132 ? 130.648 -23.236 201.380 1.00 23.02 ? 132 PRO A CA 1 -ATOM 664 C C . PRO A 1 132 ? 131.799 -23.215 202.387 1.00 26.90 ? 132 PRO A C 1 -ATOM 665 O O . PRO A 1 132 ? 132.392 -22.169 202.662 1.00 26.37 ? 132 PRO A O 1 -ATOM 666 C CB . PRO A 1 132 ? 131.098 -22.879 199.971 1.00 21.12 ? 132 PRO A CB 1 -ATOM 667 C CG . PRO A 1 132 ? 129.882 -22.294 199.352 1.00 21.37 ? 132 PRO A CG 1 -ATOM 668 C CD . PRO A 1 132 ? 129.213 -21.512 200.449 1.00 17.45 ? 132 PRO A CD 1 -ATOM 669 N N . ARG A 1 133 ? 132.089 -24.393 202.934 1.00 29.97 ? 133 ARG A N 1 -ATOM 670 C CA . ARG A 1 133 ? 133.137 -24.593 203.924 1.00 28.74 ? 133 ARG A CA 1 -ATOM 671 C C . ARG A 1 133 ? 134.461 -24.996 203.283 1.00 29.03 ? 133 ARG A C 1 -ATOM 672 O O . ARG A 1 133 ? 135.518 -24.865 203.895 1.00 30.57 ? 133 ARG A O 1 -ATOM 673 C CB . ARG A 1 133 ? 132.711 -25.692 204.890 1.00 30.14 ? 133 ARG A CB 1 -ATOM 674 C CG . ARG A 1 133 ? 132.010 -25.193 206.127 1.00 63.43 ? 133 ARG A CG 1 -ATOM 675 C CD . ARG A 1 133 ? 132.953 -24.371 207.009 1.00 80.84 ? 133 ARG A CD 1 -ATOM 676 N NE . ARG A 1 133 ? 133.462 -25.122 208.159 1.00 89.36 ? 133 ARG A NE 1 -ATOM 677 C CZ . ARG A 1 133 ? 134.506 -24.748 208.896 1.00 90.69 ? 133 ARG A CZ 1 -ATOM 678 N NH1 . ARG A 1 133 ? 135.160 -23.627 208.611 1.00 90.51 ? 133 ARG A NH1 1 -ATOM 679 N NH2 . ARG A 1 133 ? 134.899 -25.498 209.917 1.00 88.92 ? 133 ARG A NH2 1 -ATOM 680 N N . TYR A 1 134 ? 134.404 -25.502 202.055 1.00 28.93 ? 134 TYR A N 1 -ATOM 681 C CA . TYR A 1 134 ? 135.613 -25.939 201.388 1.00 24.46 ? 134 TYR A CA 1 -ATOM 682 C C . TYR A 1 134 ? 135.628 -25.788 199.872 1.00 27.13 ? 134 TYR A C 1 -ATOM 683 O O . TYR A 1 134 ? 134.647 -25.355 199.270 1.00 30.26 ? 134 TYR A O 1 -ATOM 684 C CB . TYR A 1 134 ? 135.916 -27.380 201.793 1.00 27.39 ? 134 TYR A CB 1 -ATOM 685 C CG . TYR A 1 134 ? 134.940 -28.464 201.372 1.00 34.25 ? 134 TYR A CG 1 -ATOM 686 C CD1 . TYR A 1 134 ? 134.401 -28.507 200.084 1.00 43.34 ? 134 TYR A CD1 1 -ATOM 687 C CD2 . TYR A 1 134 ? 134.701 -29.554 202.213 1.00 45.65 ? 134 TYR A CD2 1 -ATOM 688 C CE1 . TYR A 1 134 ? 133.660 -29.633 199.630 1.00 52.87 ? 134 TYR A CE1 1 -ATOM 689 C CE2 . TYR A 1 134 ? 133.965 -30.683 201.778 1.00 58.64 ? 134 TYR A CE2 1 -ATOM 690 C CZ . TYR A 1 134 ? 133.452 -30.725 200.480 1.00 57.12 ? 134 TYR A CZ 1 -ATOM 691 O OH . TYR A 1 134 ? 132.803 -31.874 200.031 1.00 31.68 ? 134 TYR A OH 1 -ATOM 692 N N . THR A 1 135 ? 136.753 -26.145 199.258 1.00 23.57 ? 135 THR A N 1 -ATOM 693 C CA . THR A 1 135 ? 136.908 -26.021 197.812 1.00 21.12 ? 135 THR A CA 1 -ATOM 694 C C . THR A 1 135 ? 135.850 -26.754 197.000 1.00 22.47 ? 135 THR A C 1 -ATOM 695 O O . THR A 1 135 ? 135.264 -26.184 196.082 1.00 28.41 ? 135 THR A O 1 -ATOM 696 C CB . THR A 1 135 ? 138.278 -26.524 197.350 1.00 18.52 ? 135 THR A CB 1 -ATOM 697 O OG1 . THR A 1 135 ? 139.310 -25.840 198.073 1.00 20.57 ? 135 THR A OG1 1 -ATOM 698 C CG2 . THR A 1 135 ? 138.444 -26.285 195.855 1.00 7.19 ? 135 THR A CG2 1 -ATOM 699 N N . GLY A 1 136 ? 135.617 -28.020 197.320 1.00 20.02 ? 136 GLY A N 1 -ATOM 700 C CA . GLY A 1 136 ? 134.621 -28.775 196.589 1.00 15.55 ? 136 GLY A CA 1 -ATOM 701 C C . GLY A 1 136 ? 133.293 -28.048 196.593 1.00 19.05 ? 136 GLY A C 1 -ATOM 702 O O . GLY A 1 136 ? 132.665 -27.866 195.548 1.00 21.78 ? 136 GLY A O 1 -ATOM 703 N N . LYS A 1 137 ? 132.870 -27.617 197.778 1.00 18.09 ? 137 LYS A N 1 -ATOM 704 C CA . LYS A 1 137 ? 131.608 -26.910 197.936 1.00 15.42 ? 137 LYS A CA 1 -ATOM 705 C C . LYS A 1 137 ? 131.577 -25.633 197.106 1.00 16.26 ? 137 LYS A C 1 -ATOM 706 O O . LYS A 1 137 ? 130.598 -25.358 196.421 1.00 19.93 ? 137 LYS A O 1 -ATOM 707 C CB . LYS A 1 137 ? 131.375 -26.593 199.412 1.00 12.87 ? 137 LYS A CB 1 -ATOM 708 C CG . LYS A 1 137 ? 130.854 -27.787 200.205 1.00 18.42 ? 137 LYS A CG 1 -ATOM 709 C CD . LYS A 1 137 ? 130.821 -27.515 201.703 1.00 18.21 ? 137 LYS A CD 1 -ATOM 710 C CE . LYS A 1 137 ? 131.545 -28.605 202.473 1.00 16.33 ? 137 LYS A CE 1 -ATOM 711 N NZ . LYS A 1 137 ? 130.951 -29.948 202.231 1.00 18.51 ? 137 LYS A NZ 1 -ATOM 712 N N . MET A 1 138 ? 132.647 -24.851 197.160 1.00 17.75 ? 138 MET A N 1 -ATOM 713 C CA . MET A 1 138 ? 132.696 -23.624 196.381 1.00 16.86 ? 138 MET A CA 1 -ATOM 714 C C . MET A 1 138 ? 132.576 -23.986 194.899 1.00 17.77 ? 138 MET A C 1 -ATOM 715 O O . MET A 1 138 ? 131.740 -23.441 194.171 1.00 18.40 ? 138 MET A O 1 -ATOM 716 C CB . MET A 1 138 ? 134.013 -22.884 196.631 1.00 12.69 ? 138 MET A CB 1 -ATOM 717 C CG . MET A 1 138 ? 134.133 -22.253 198.013 1.00 16.29 ? 138 MET A CG 1 -ATOM 718 S SD . MET A 1 138 ? 133.152 -20.736 198.215 1.00 21.06 ? 138 MET A SD 1 -ATOM 719 C CE . MET A 1 138 ? 133.947 -19.643 197.045 1.00 17.39 ? 138 MET A CE 1 -ATOM 720 N N . SER A 1 139 ? 133.403 -24.934 194.472 1.00 14.34 ? 139 SER A N 1 -ATOM 721 C CA . SER A 1 139 ? 133.435 -25.380 193.086 1.00 15.46 ? 139 SER A CA 1 -ATOM 722 C C . SER A 1 139 ? 132.097 -25.841 192.534 1.00 18.03 ? 139 SER A C 1 -ATOM 723 O O . SER A 1 139 ? 131.890 -25.827 191.323 1.00 21.51 ? 139 SER A O 1 -ATOM 724 C CB . SER A 1 139 ? 134.445 -26.514 192.928 1.00 15.03 ? 139 SER A CB 1 -ATOM 725 O OG . SER A 1 139 ? 133.835 -27.765 193.191 1.00 17.92 ? 139 SER A OG 1 -ATOM 726 N N . ARG A 1 140 ? 131.192 -26.254 193.411 1.00 16.16 ? 140 ARG A N 1 -ATOM 727 C CA . ARG A 1 140 ? 129.895 -26.740 192.964 1.00 15.43 ? 140 ARG A CA 1 -ATOM 728 C C . ARG A 1 140 ? 128.826 -25.672 192.888 1.00 19.22 ? 140 ARG A C 1 -ATOM 729 O O . ARG A 1 140 ? 127.714 -25.947 192.441 1.00 21.69 ? 140 ARG A O 1 -ATOM 730 C CB . ARG A 1 140 ? 129.399 -27.855 193.881 1.00 13.97 ? 140 ARG A CB 1 -ATOM 731 C CG . ARG A 1 140 ? 130.201 -29.117 193.786 1.00 12.57 ? 140 ARG A CG 1 -ATOM 732 C CD . ARG A 1 140 ? 129.985 -29.980 195.001 1.00 15.88 ? 140 ARG A CD 1 -ATOM 733 N NE . ARG A 1 140 ? 131.087 -30.914 195.174 1.00 18.62 ? 140 ARG A NE 1 -ATOM 734 C CZ . ARG A 1 140 ? 131.755 -31.070 196.309 1.00 21.32 ? 140 ARG A CZ 1 -ATOM 735 N NH1 . ARG A 1 140 ? 131.430 -30.354 197.375 1.00 29.96 ? 140 ARG A NH1 1 -ATOM 736 N NH2 . ARG A 1 140 ? 132.751 -31.940 196.378 1.00 28.41 ? 140 ARG A NH2 1 -ATOM 737 N N . THR A 1 141 ? 129.134 -24.455 193.321 1.00 20.20 ? 141 THR A N 1 -ATOM 738 C CA . THR A 1 141 ? 128.109 -23.426 193.272 1.00 23.03 ? 141 THR A CA 1 -ATOM 739 C C . THR A 1 141 ? 128.287 -22.423 192.139 1.00 20.80 ? 141 THR A C 1 -ATOM 740 O O . THR A 1 141 ? 129.385 -22.218 191.627 1.00 17.91 ? 141 THR A O 1 -ATOM 741 C CB . THR A 1 141 ? 127.962 -22.692 194.643 1.00 27.26 ? 141 THR A CB 1 -ATOM 742 O OG1 . THR A 1 141 ? 128.844 -21.571 194.691 1.00 36.91 ? 141 THR A OG1 1 -ATOM 743 C CG2 . THR A 1 141 ? 128.274 -23.641 195.804 1.00 25.79 ? 141 THR A CG2 1 -ATOM 744 N N . ALA A 1 142 ? 127.169 -21.824 191.748 1.00 19.72 ? 142 ALA A N 1 -ATOM 745 C CA . ALA A 1 142 ? 127.102 -20.852 190.666 1.00 15.60 ? 142 ALA A CA 1 -ATOM 746 C C . ALA A 1 142 ? 128.186 -19.792 190.659 1.00 16.29 ? 142 ALA A C 1 -ATOM 747 O O . ALA A 1 142 ? 128.585 -19.277 191.705 1.00 16.03 ? 142 ALA A O 1 -ATOM 748 C CB . ALA A 1 142 ? 125.743 -20.175 190.681 1.00 18.21 ? 142 ALA A CB 1 -ATOM 749 N N . GLY A 1 143 ? 128.639 -19.466 189.451 1.00 17.15 ? 143 GLY A N 1 -ATOM 750 C CA . GLY A 1 143 ? 129.651 -18.444 189.256 1.00 12.47 ? 143 GLY A CA 1 -ATOM 751 C C . GLY A 1 143 ? 131.021 -18.767 189.799 1.00 14.66 ? 143 GLY A C 1 -ATOM 752 O O . GLY A 1 143 ? 131.905 -17.917 189.779 1.00 17.63 ? 143 GLY A O 1 -ATOM 753 N N . PHE A 1 144 ? 131.208 -19.992 190.277 1.00 16.88 ? 144 PHE A N 1 -ATOM 754 C CA . PHE A 1 144 ? 132.489 -20.390 190.831 1.00 15.16 ? 144 PHE A CA 1 -ATOM 755 C C . PHE A 1 144 ? 133.664 -20.044 189.943 1.00 16.81 ? 144 PHE A C 1 -ATOM 756 O O . PHE A 1 144 ? 133.640 -20.254 188.728 1.00 19.28 ? 144 PHE A O 1 -ATOM 757 C CB . PHE A 1 144 ? 132.529 -21.889 191.109 1.00 13.33 ? 144 PHE A CB 1 -ATOM 758 C CG . PHE A 1 144 ? 133.898 -22.395 191.487 1.00 15.21 ? 144 PHE A CG 1 -ATOM 759 C CD1 . PHE A 1 144 ? 134.465 -22.056 192.716 1.00 15.13 ? 144 PHE A CD1 1 -ATOM 760 C CD2 . PHE A 1 144 ? 134.623 -23.204 190.615 1.00 13.75 ? 144 PHE A CD2 1 -ATOM 761 C CE1 . PHE A 1 144 ? 135.737 -22.518 193.075 1.00 10.83 ? 144 PHE A CE1 1 -ATOM 762 C CE2 . PHE A 1 144 ? 135.895 -23.672 190.963 1.00 13.81 ? 144 PHE A CE2 1 -ATOM 763 C CZ . PHE A 1 144 ? 136.451 -23.326 192.197 1.00 9.38 ? 144 PHE A CZ 1 -ATOM 764 N N . VAL A 1 145 ? 134.693 -19.508 190.584 1.00 18.01 ? 145 VAL A N 1 -ATOM 765 C CA . VAL A 1 145 ? 135.936 -19.139 189.933 1.00 20.12 ? 145 VAL A CA 1 -ATOM 766 C C . VAL A 1 145 ? 136.999 -19.182 191.025 1.00 19.63 ? 145 VAL A C 1 -ATOM 767 O O . VAL A 1 145 ? 136.732 -18.832 192.175 1.00 20.28 ? 145 VAL A O 1 -ATOM 768 C CB . VAL A 1 145 ? 135.880 -17.724 189.333 1.00 16.54 ? 145 VAL A CB 1 -ATOM 769 C CG1 . VAL A 1 145 ? 135.516 -16.715 190.402 1.00 16.70 ? 145 VAL A CG1 1 -ATOM 770 C CG2 . VAL A 1 145 ? 137.229 -17.380 188.730 1.00 22.82 ? 145 VAL A CG2 1 -ATOM 771 N N . THR A 1 146 ? 138.194 -19.630 190.674 1.00 18.08 ? 146 THR A N 1 -ATOM 772 C CA . THR A 1 146 ? 139.273 -19.719 191.642 1.00 18.89 ? 146 THR A CA 1 -ATOM 773 C C . THR A 1 146 ? 140.560 -19.350 190.933 1.00 22.12 ? 146 THR A C 1 -ATOM 774 O O . THR A 1 146 ? 140.694 -19.566 189.727 1.00 19.93 ? 146 THR A O 1 -ATOM 775 C CB . THR A 1 146 ? 139.391 -21.151 192.205 1.00 21.40 ? 146 THR A CB 1 -ATOM 776 O OG1 . THR A 1 146 ? 140.531 -21.242 193.066 1.00 27.04 ? 146 THR A OG1 1 -ATOM 777 C CG2 . THR A 1 146 ? 139.541 -22.153 191.076 1.00 15.01 ? 146 THR A CG2 1 -ATOM 778 N N . SER A 1 147 ? 141.509 -18.789 191.672 1.00 24.05 ? 147 SER A N 1 -ATOM 779 C CA . SER A 1 147 ? 142.772 -18.396 191.066 1.00 24.07 ? 147 SER A CA 1 -ATOM 780 C C . SER A 1 147 ? 143.849 -18.177 192.097 1.00 22.82 ? 147 SER A C 1 -ATOM 781 O O . SER A 1 147 ? 143.570 -17.731 193.205 1.00 21.55 ? 147 SER A O 1 -ATOM 782 C CB . SER A 1 147 ? 142.599 -17.107 190.264 1.00 26.08 ? 147 SER A CB 1 -ATOM 783 O OG . SER A 1 147 ? 143.758 -16.295 190.355 1.00 23.54 ? 147 SER A OG 1 -ATOM 784 N N . SER A 1 148 ? 145.084 -18.489 191.721 1.00 24.33 ? 148 SER A N 1 -ATOM 785 C CA . SER A 1 148 ? 146.211 -18.288 192.616 1.00 20.61 ? 148 SER A CA 1 -ATOM 786 C C . SER A 1 148 ? 146.140 -16.861 193.141 1.00 16.91 ? 148 SER A C 1 -ATOM 787 O O . SER A 1 148 ? 145.934 -15.906 192.396 1.00 13.31 ? 148 SER A O 1 -ATOM 788 C CB . SER A 1 148 ? 147.532 -18.491 191.881 1.00 23.43 ? 148 SER A CB 1 -ATOM 789 O OG . SER A 1 148 ? 148.570 -17.772 192.520 1.00 27.33 ? 148 SER A OG 1 -ATOM 790 N N . VAL A 1 149 ? 146.320 -16.730 194.441 1.00 17.03 ? 149 VAL A N 1 -ATOM 791 C CA . VAL A 1 149 ? 146.262 -15.446 195.096 1.00 16.22 ? 149 VAL A CA 1 -ATOM 792 C C . VAL A 1 149 ? 147.127 -14.320 194.486 1.00 16.44 ? 149 VAL A C 1 -ATOM 793 O O . VAL A 1 149 ? 146.779 -13.144 194.609 1.00 17.06 ? 149 VAL A O 1 -ATOM 794 C CB . VAL A 1 149 ? 146.573 -15.651 196.584 1.00 9.91 ? 149 VAL A CB 1 -ATOM 795 C CG1 . VAL A 1 149 ? 147.429 -14.548 197.108 1.00 22.55 ? 149 VAL A CG1 1 -ATOM 796 C CG2 . VAL A 1 149 ? 145.278 -15.726 197.350 1.00 17.71 ? 149 VAL A CG2 1 -ATOM 797 N N . TRP A 1 150 ? 148.233 -14.649 193.823 1.00 14.60 ? 150 TRP A N 1 -ATOM 798 C CA . TRP A 1 150 ? 149.062 -13.589 193.250 1.00 16.16 ? 150 TRP A CA 1 -ATOM 799 C C . TRP A 1 150 ? 148.801 -13.303 191.778 1.00 17.79 ? 150 TRP A C 1 -ATOM 800 O O . TRP A 1 150 ? 149.470 -12.469 191.172 1.00 21.82 ? 150 TRP A O 1 -ATOM 801 C CB . TRP A 1 150 ? 150.559 -13.870 193.461 1.00 15.37 ? 150 TRP A CB 1 -ATOM 802 C CG . TRP A 1 150 ? 151.088 -15.154 192.895 1.00 13.48 ? 150 TRP A CG 1 -ATOM 803 C CD1 . TRP A 1 150 ? 151.313 -16.314 193.577 1.00 18.87 ? 150 TRP A CD1 1 -ATOM 804 C CD2 . TRP A 1 150 ? 151.547 -15.385 191.557 1.00 15.34 ? 150 TRP A CD2 1 -ATOM 805 N NE1 . TRP A 1 150 ? 151.887 -17.252 192.753 1.00 14.31 ? 150 TRP A NE1 1 -ATOM 806 C CE2 . TRP A 1 150 ? 152.042 -16.708 191.506 1.00 12.99 ? 150 TRP A CE2 1 -ATOM 807 C CE3 . TRP A 1 150 ? 151.592 -14.601 190.395 1.00 16.15 ? 150 TRP A CE3 1 -ATOM 808 C CZ2 . TRP A 1 150 ? 152.575 -17.267 190.341 1.00 11.50 ? 150 TRP A CZ2 1 -ATOM 809 C CZ3 . TRP A 1 150 ? 152.123 -15.159 189.236 1.00 9.31 ? 150 TRP A CZ3 1 -ATOM 810 C CH2 . TRP A 1 150 ? 152.607 -16.481 189.220 1.00 6.56 ? 150 TRP A CH2 1 -ATOM 811 N N . TYR A 1 151 ? 147.811 -13.975 191.210 1.00 17.70 ? 151 TYR A N 1 -ATOM 812 C CA . TYR A 1 151 ? 147.475 -13.787 189.807 1.00 14.82 ? 151 TYR A CA 1 -ATOM 813 C C . TYR A 1 151 ? 146.219 -12.934 189.658 1.00 18.19 ? 151 TYR A C 1 -ATOM 814 O O . TYR A 1 151 ? 145.372 -12.906 190.548 1.00 21.31 ? 151 TYR A O 1 -ATOM 815 C CB . TYR A 1 151 ? 147.244 -15.151 189.150 1.00 15.27 ? 151 TYR A CB 1 -ATOM 816 C CG . TYR A 1 151 ? 146.700 -15.058 187.749 1.00 20.29 ? 151 TYR A CG 1 -ATOM 817 C CD1 . TYR A 1 151 ? 147.557 -14.889 186.662 1.00 18.06 ? 151 TYR A CD1 1 -ATOM 818 C CD2 . TYR A 1 151 ? 145.322 -15.076 187.510 1.00 26.16 ? 151 TYR A CD2 1 -ATOM 819 C CE1 . TYR A 1 151 ? 147.060 -14.734 185.374 1.00 24.90 ? 151 TYR A CE1 1 -ATOM 820 C CE2 . TYR A 1 151 ? 144.812 -14.920 186.219 1.00 28.69 ? 151 TYR A CE2 1 -ATOM 821 C CZ . TYR A 1 151 ? 145.691 -14.748 185.158 1.00 29.75 ? 151 TYR A CZ 1 -ATOM 822 O OH . TYR A 1 151 ? 145.216 -14.590 183.878 1.00 35.51 ? 151 TYR A OH 1 -ATOM 823 N N . GLY A 1 152 ? 146.102 -12.233 188.534 1.00 19.59 ? 152 GLY A N 1 -ATOM 824 C CA . GLY A 1 152 ? 144.914 -11.438 188.297 1.00 20.31 ? 152 GLY A CA 1 -ATOM 825 C C . GLY A 1 152 ? 145.099 -9.969 187.990 1.00 23.18 ? 152 GLY A C 1 -ATOM 826 O O . GLY A 1 152 ? 144.128 -9.293 187.641 1.00 27.14 ? 152 GLY A O 1 -ATOM 827 N N . ALA A 1 153 ? 146.324 -9.468 188.110 1.00 20.73 ? 153 ALA A N 1 -ATOM 828 C CA . ALA A 1 153 ? 146.592 -8.058 187.854 1.00 21.49 ? 153 ALA A CA 1 -ATOM 829 C C . ALA A 1 153 ? 146.209 -7.657 186.441 1.00 24.30 ? 153 ALA A C 1 -ATOM 830 O O . ALA A 1 153 ? 145.844 -6.510 186.190 1.00 26.23 ? 153 ALA A O 1 -ATOM 831 C CB . ALA A 1 153 ? 148.057 -7.754 188.095 1.00 24.78 ? 153 ALA A CB 1 -ATOM 832 N N . GLU A 1 154 ? 146.287 -8.610 185.520 1.00 26.89 ? 154 GLU A N 1 -ATOM 833 C CA . GLU A 1 154 ? 145.957 -8.357 184.125 1.00 31.80 ? 154 GLU A CA 1 -ATOM 834 C C . GLU A 1 154 ? 144.503 -7.962 183.962 1.00 31.57 ? 154 GLU A C 1 -ATOM 835 O O . GLU A 1 154 ? 144.112 -7.435 182.927 1.00 38.54 ? 154 GLU A O 1 -ATOM 836 C CB . GLU A 1 154 ? 146.236 -9.599 183.280 1.00 36.69 ? 154 GLU A CB 1 -ATOM 837 C CG . GLU A 1 154 ? 146.046 -10.910 184.032 1.00 51.02 ? 154 GLU A CG 1 -ATOM 838 C CD . GLU A 1 154 ? 147.318 -11.370 184.730 1.00 57.47 ? 154 GLU A CD 1 -ATOM 839 O OE1 . GLU A 1 154 ? 148.377 -11.431 184.060 1.00 55.81 ? 154 GLU A OE1 1 -ATOM 840 O OE2 . GLU A 1 154 ? 147.255 -11.665 185.946 1.00 58.96 ? 154 GLU A OE2 1 -ATOM 841 N N . GLY A 1 155 ? 143.702 -8.212 184.987 1.00 28.11 ? 155 GLY A N 1 -ATOM 842 C CA . GLY A 1 155 ? 142.295 -7.884 184.898 1.00 30.20 ? 155 GLY A CA 1 -ATOM 843 C C . GLY A 1 155 ? 141.968 -6.458 185.278 1.00 34.01 ? 155 GLY A C 1 -ATOM 844 O O . GLY A 1 155 ? 140.801 -6.109 185.442 1.00 35.92 ? 155 GLY A O 1 -ATOM 845 N N . CYS A 1 156 ? 142.980 -5.615 185.414 1.00 33.82 ? 156 CYS A N 1 -ATOM 846 C CA . CYS A 1 156 ? 142.709 -4.240 185.788 1.00 38.24 ? 156 CYS A CA 1 -ATOM 847 C C . CYS A 1 156 ? 142.073 -3.428 184.668 1.00 41.35 ? 156 CYS A C 1 -ATOM 848 O O . CYS A 1 156 ? 141.367 -2.460 184.945 1.00 44.89 ? 156 CYS A O 1 -ATOM 849 C CB . CYS A 1 156 ? 143.984 -3.557 186.262 1.00 39.46 ? 156 CYS A CB 1 -ATOM 850 S SG . CYS A 1 156 ? 145.179 -3.307 184.971 1.00 37.48 ? 156 CYS A SG 1 -ATOM 851 N N . HIS A 1 157 ? 142.306 -3.797 183.408 1.00 43.95 ? 157 HIS A N 1 -ATOM 852 C CA . HIS A 1 157 ? 141.694 -3.036 182.319 1.00 50.32 ? 157 HIS A CA 1 -ATOM 853 C C . HIS A 1 157 ? 140.201 -3.329 182.291 1.00 44.76 ? 157 HIS A C 1 -ATOM 854 O O . HIS A 1 157 ? 139.433 -2.679 181.590 1.00 45.66 ? 157 HIS A O 1 -ATOM 855 C CB . HIS A 1 157 ? 142.328 -3.368 180.961 1.00 63.97 ? 157 HIS A CB 1 -ATOM 856 C CG . HIS A 1 157 ? 142.552 -4.828 180.735 1.00 82.25 ? 157 HIS A CG 1 -ATOM 857 N ND1 . HIS A 1 157 ? 143.702 -5.322 180.159 1.00 91.83 ? 157 HIS A ND1 1 -ATOM 858 C CD2 . HIS A 1 157 ? 141.774 -5.902 181.010 1.00 91.34 ? 157 HIS A CD2 1 -ATOM 859 C CE1 . HIS A 1 157 ? 143.623 -6.641 180.089 1.00 98.84 ? 157 HIS A CE1 1 -ATOM 860 N NE2 . HIS A 1 157 ? 142.464 -7.017 180.598 1.00 100.00 ? 157 HIS A NE2 1 -ATOM 861 N N . LEU A 1 158 ? 139.792 -4.321 183.064 1.00 37.89 ? 158 LEU A N 1 -ATOM 862 C CA . LEU A 1 158 ? 138.390 -4.665 183.142 1.00 32.90 ? 158 LEU A CA 1 -ATOM 863 C C . LEU A 1 158 ? 137.688 -3.537 183.886 1.00 33.42 ? 158 LEU A C 1 -ATOM 864 O O . LEU A 1 158 ? 136.520 -3.253 183.645 1.00 37.23 ? 158 LEU A O 1 -ATOM 865 C CB . LEU A 1 158 ? 138.220 -5.970 183.905 1.00 29.68 ? 158 LEU A CB 1 -ATOM 866 C CG . LEU A 1 158 ? 137.025 -6.854 183.572 1.00 27.38 ? 158 LEU A CG 1 -ATOM 867 C CD1 . LEU A 1 158 ? 136.795 -7.777 184.741 1.00 25.78 ? 158 LEU A CD1 1 -ATOM 868 C CD2 . LEU A 1 158 ? 135.785 -6.021 183.303 1.00 35.66 ? 158 LEU A CD2 1 -ATOM 869 N N . LEU A 1 159 ? 138.410 -2.895 184.797 1.00 33.31 ? 159 LEU A N 1 -ATOM 870 C CA . LEU A 1 159 ? 137.860 -1.791 185.577 1.00 33.95 ? 159 LEU A CA 1 -ATOM 871 C C . LEU A 1 159 ? 137.540 -0.595 184.700 1.00 38.85 ? 159 LEU A C 1 -ATOM 872 O O . LEU A 1 159 ? 136.654 0.196 185.009 1.00 36.00 ? 159 LEU A O 1 -ATOM 873 C CB . LEU A 1 159 ? 138.853 -1.340 186.633 1.00 30.71 ? 159 LEU A CB 1 -ATOM 874 C CG . LEU A 1 159 ? 139.195 -2.357 187.707 1.00 26.53 ? 159 LEU A CG 1 -ATOM 875 C CD1 . LEU A 1 159 ? 140.442 -1.905 188.436 1.00 27.64 ? 159 LEU A CD1 1 -ATOM 876 C CD2 . LEU A 1 159 ? 138.025 -2.497 188.656 1.00 25.06 ? 159 LEU A CD2 1 -ATOM 877 N N . SER A 1 160 ? 138.276 -0.453 183.609 1.00 42.21 ? 160 SER A N 1 -ATOM 878 C CA . SER A 1 160 ? 138.063 0.665 182.704 1.00 43.02 ? 160 SER A CA 1 -ATOM 879 C C . SER A 1 160 ? 138.087 0.103 181.303 1.00 44.53 ? 160 SER A C 1 -ATOM 880 O O . SER A 1 160 ? 139.169 -0.120 180.770 1.00 42.55 ? 160 SER A O 1 -ATOM 881 C CB . SER A 1 160 ? 139.208 1.673 182.870 1.00 44.91 ? 160 SER A CB 1 -ATOM 882 O OG . SER A 1 160 ? 140.481 1.067 182.626 1.00 52.09 ? 160 SER A OG 1 -ATOM 883 N N . GLY A 1 161 ? 136.939 -0.128 180.682 1.00 49.98 ? 161 GLY A N 1 -ATOM 884 C CA . GLY A 1 161 ? 136.991 -0.702 179.348 1.00 53.52 ? 161 GLY A CA 1 -ATOM 885 C C . GLY A 1 161 ? 136.460 -2.105 179.496 1.00 53.34 ? 161 GLY A C 1 -ATOM 886 O O . GLY A 1 161 ? 135.525 -2.301 180.268 1.00 59.11 ? 161 GLY A O 1 -ATOM 887 N N . GLY A 1 162 ? 137.036 -3.082 178.809 1.00 50.85 ? 162 GLY A N 1 -ATOM 888 C CA . GLY A 1 162 ? 136.515 -4.433 178.929 1.00 54.72 ? 162 GLY A CA 1 -ATOM 889 C C . GLY A 1 162 ? 137.620 -5.457 178.881 1.00 60.15 ? 162 GLY A C 1 -ATOM 890 O O . GLY A 1 162 ? 138.645 -5.261 179.526 1.00 64.99 ? 162 GLY A O 1 -ATOM 891 N N . SER A 1 163 ? 137.423 -6.526 178.117 1.00 63.56 ? 163 SER A N 1 -ATOM 892 C CA . SER A 1 163 ? 138.414 -7.587 177.987 1.00 66.39 ? 163 SER A CA 1 -ATOM 893 C C . SER A 1 163 ? 138.698 -8.261 179.320 1.00 66.67 ? 163 SER A C 1 -ATOM 894 O O . SER A 1 163 ? 139.709 -8.001 179.978 1.00 65.88 ? 163 SER A O 1 -ATOM 895 C CB . SER A 1 163 ? 139.718 -7.053 177.364 1.00 69.29 ? 163 SER A CB 1 -ATOM 896 O OG . SER A 1 163 ? 140.533 -6.374 178.307 1.00 76.60 ? 163 SER A OG 1 -ATOM 897 N N . ALA A 1 164 ? 137.774 -9.119 179.725 1.00 65.67 ? 164 ALA A N 1 -ATOM 898 C CA . ALA A 1 164 ? 137.934 -9.846 180.960 1.00 63.85 ? 164 ALA A CA 1 -ATOM 899 C C . ALA A 1 164 ? 138.833 -11.046 180.633 1.00 64.21 ? 164 ALA A C 1 -ATOM 900 O O . ALA A 1 164 ? 138.874 -12.037 181.368 1.00 66.24 ? 164 ALA A O 1 -ATOM 901 C CB . ALA A 1 164 ? 136.574 -10.303 181.483 1.00 59.40 ? 164 ALA A CB 1 -ATOM 902 N N . ARG A 1 165 ? 139.567 -10.923 179.522 1.00 64.36 ? 165 ARG A N 1 -ATOM 903 C CA . ARG A 1 165 ? 140.470 -11.957 178.994 1.00 64.51 ? 165 ARG A CA 1 -ATOM 904 C C . ARG A 1 165 ? 141.403 -12.687 179.946 1.00 64.65 ? 165 ARG A C 1 -ATOM 905 O O . ARG A 1 165 ? 141.664 -13.856 179.742 1.00 62.10 ? 165 ARG A O 1 -ATOM 906 C CB . ARG A 1 165 ? 141.300 -11.389 177.841 1.00 70.10 ? 165 ARG A CB 1 -ATOM 907 C CG . ARG A 1 165 ? 140.450 -10.887 176.690 1.00 81.24 ? 165 ARG A CG 1 -ATOM 908 C CD . ARG A 1 165 ? 141.226 -10.897 175.385 1.00 88.88 ? 165 ARG A CD 1 -ATOM 909 N NE . ARG A 1 165 ? 140.428 -10.309 174.307 1.00 97.22 ? 165 ARG A NE 1 -ATOM 910 C CZ . ARG A 1 165 ? 140.879 -10.064 173.080 1.00 99.73 ? 165 ARG A CZ 1 -ATOM 911 N NH1 . ARG A 1 165 ? 142.138 -10.359 172.759 1.00 100.00 ? 165 ARG A NH1 1 -ATOM 912 N NH2 . ARG A 1 165 ? 140.065 -9.527 172.174 1.00 98.44 ? 165 ARG A NH2 1 -ATOM 913 N N . ASN A 1 166 ? 141.918 -12.015 180.969 1.00 63.33 ? 166 ASN A N 1 -ATOM 914 C CA . ASN A 1 166 ? 142.789 -12.719 181.903 1.00 61.05 ? 166 ASN A CA 1 -ATOM 915 C C . ASN A 1 166 ? 142.423 -12.324 183.307 1.00 52.33 ? 166 ASN A C 1 -ATOM 916 O O . ASN A 1 166 ? 143.227 -12.436 184.230 1.00 51.11 ? 166 ASN A O 1 -ATOM 917 C CB . ASN A 1 166 ? 144.258 -12.373 181.665 1.00 68.67 ? 166 ASN A CB 1 -ATOM 918 C CG . ASN A 1 166 ? 144.675 -12.579 180.226 1.00 75.42 ? 166 ASN A CG 1 -ATOM 919 O OD1 . ASN A 1 166 ? 144.466 -13.652 179.653 1.00 80.99 ? 166 ASN A OD1 1 -ATOM 920 N ND2 . ASN A 1 166 ? 145.255 -11.547 179.629 1.00 68.59 ? 166 ASN A ND2 1 -ATOM 921 N N . ALA A 1 167 ? 141.189 -11.855 183.452 1.00 38.54 ? 167 ALA A N 1 -ATOM 922 C CA . ALA A 1 167 ? 140.669 -11.406 184.730 1.00 30.23 ? 167 ALA A CA 1 -ATOM 923 C C . ALA A 1 167 ? 140.227 -12.528 185.633 1.00 33.30 ? 167 ALA A C 1 -ATOM 924 O O . ALA A 1 167 ? 140.086 -13.667 185.218 1.00 40.27 ? 167 ALA A O 1 -ATOM 925 C CB . ALA A 1 167 ? 139.511 -10.456 184.497 1.00 20.02 ? 167 ALA A CB 1 -ATOM 926 N N . VAL A 1 168 ? 140.011 -12.188 186.892 1.00 20.97 ? 168 VAL A N 1 -ATOM 927 C CA . VAL A 1 168 ? 139.535 -13.158 187.857 1.00 22.42 ? 168 VAL A CA 1 -ATOM 928 C C . VAL A 1 168 ? 138.214 -12.526 188.278 1.00 20.46 ? 168 VAL A C 1 -ATOM 929 O O . VAL A 1 168 ? 138.151 -11.761 189.234 1.00 9.56 ? 168 VAL A O 1 -ATOM 930 C CB . VAL A 1 168 ? 140.540 -13.280 189.025 1.00 13.46 ? 168 VAL A CB 1 -ATOM 931 C CG1 . VAL A 1 168 ? 139.938 -14.064 190.175 1.00 2.00 ? 168 VAL A CG1 1 -ATOM 932 C CG2 . VAL A 1 168 ? 141.809 -13.971 188.517 1.00 6.50 ? 168 VAL A CG2 1 -ATOM 933 N N . VAL A 1 169 ? 137.172 -12.789 187.497 1.00 19.73 ? 169 VAL A N 1 -ATOM 934 C CA . VAL A 1 169 ? 135.878 -12.202 187.792 1.00 17.81 ? 169 VAL A CA 1 -ATOM 935 C C . VAL A 1 169 ? 134.886 -13.242 188.249 1.00 18.25 ? 169 VAL A C 1 -ATOM 936 O O . VAL A 1 169 ? 134.918 -14.383 187.813 1.00 22.16 ? 169 VAL A O 1 -ATOM 937 C CB . VAL A 1 169 ? 135.239 -11.522 186.566 1.00 11.18 ? 169 VAL A CB 1 -ATOM 938 C CG1 . VAL A 1 169 ? 134.192 -10.523 187.010 1.00 15.67 ? 169 VAL A CG1 1 -ATOM 939 C CG2 . VAL A 1 169 ? 136.300 -10.847 185.736 1.00 14.79 ? 169 VAL A CG2 1 -ATOM 940 N N . ALA A 1 170 ? 133.996 -12.848 189.140 1.00 16.73 ? 170 ALA A N 1 -ATOM 941 C CA . ALA A 1 170 ? 132.932 -13.721 189.598 1.00 16.07 ? 170 ALA A CA 1 -ATOM 942 C C . ALA A 1 170 ? 131.662 -12.956 189.169 1.00 18.97 ? 170 ALA A C 1 -ATOM 943 O O . ALA A 1 170 ? 131.291 -11.936 189.773 1.00 25.21 ? 170 ALA A O 1 -ATOM 944 C CB . ALA A 1 170 ? 132.992 -13.873 191.101 1.00 15.73 ? 170 ALA A CB 1 -ATOM 945 N N . SER A 1 171 ? 130.994 -13.467 188.135 1.00 14.24 ? 171 SER A N 1 -ATOM 946 C CA . SER A 1 171 ? 129.795 -12.812 187.627 1.00 14.68 ? 171 SER A CA 1 -ATOM 947 C C . SER A 1 171 ? 128.504 -13.322 188.229 1.00 17.14 ? 171 SER A C 1 -ATOM 948 O O . SER A 1 171 ? 128.272 -14.529 188.301 1.00 23.36 ? 171 SER A O 1 -ATOM 949 C CB . SER A 1 171 ? 129.698 -12.945 186.127 1.00 12.54 ? 171 SER A CB 1 -ATOM 950 O OG . SER A 1 171 ? 130.825 -12.375 185.500 1.00 29.47 ? 171 SER A OG 1 -ATOM 951 N N . MET A 1 172 ? 127.650 -12.393 188.639 1.00 16.80 ? 172 MET A N 1 -ATOM 952 C CA . MET A 1 172 ? 126.372 -12.764 189.214 1.00 16.97 ? 172 MET A CA 1 -ATOM 953 C C . MET A 1 172 ? 125.362 -12.916 188.093 1.00 18.02 ? 172 MET A C 1 -ATOM 954 O O . MET A 1 172 ? 125.384 -12.158 187.131 1.00 22.51 ? 172 MET A O 1 -ATOM 955 C CB . MET A 1 172 ? 125.901 -11.692 190.192 1.00 17.57 ? 172 MET A CB 1 -ATOM 956 C CG . MET A 1 172 ? 124.498 -11.922 190.718 1.00 23.05 ? 172 MET A CG 1 -ATOM 957 S SD . MET A 1 172 ? 123.762 -10.411 191.329 1.00 31.75 ? 172 MET A SD 1 -ATOM 958 C CE . MET A 1 172 ? 124.601 -10.297 192.871 1.00 30.55 ? 172 MET A CE 1 -ATOM 959 N N . ASP A 1 173 ? 124.487 -13.905 188.218 1.00 19.62 ? 173 ASP A N 1 -ATOM 960 C CA . ASP A 1 173 ? 123.451 -14.144 187.227 1.00 20.29 ? 173 ASP A CA 1 -ATOM 961 C C . ASP A 1 173 ? 122.407 -13.057 187.408 1.00 25.56 ? 173 ASP A C 1 -ATOM 962 O O . ASP A 1 173 ? 121.613 -13.107 188.343 1.00 27.25 ? 173 ASP A O 1 -ATOM 963 C CB . ASP A 1 173 ? 122.818 -15.505 187.463 1.00 24.60 ? 173 ASP A CB 1 -ATOM 964 C CG . ASP A 1 173 ? 121.931 -15.929 186.329 1.00 32.97 ? 173 ASP A CG 1 -ATOM 965 O OD1 . ASP A 1 173 ? 121.738 -15.121 185.394 1.00 35.74 ? 173 ASP A OD1 1 -ATOM 966 O OD2 . ASP A 1 173 ? 121.427 -17.069 186.374 1.00 42.31 ? 173 ASP A OD2 1 -ATOM 967 N N . CYS A 1 174 ? 122.412 -12.074 186.516 1.00 28.35 ? 174 CYS A N 1 -ATOM 968 C CA . CYS A 1 174 ? 121.479 -10.966 186.618 1.00 27.50 ? 174 CYS A CA 1 -ATOM 969 C C . CYS A 1 174 ? 120.285 -11.095 185.718 1.00 33.38 ? 174 CYS A C 1 -ATOM 970 O O . CYS A 1 174 ? 119.244 -10.499 185.984 1.00 41.48 ? 174 CYS A O 1 -ATOM 971 C CB . CYS A 1 174 ? 122.192 -9.662 186.325 1.00 20.41 ? 174 CYS A CB 1 -ATOM 972 S SG . CYS A 1 174 ? 123.266 -9.239 187.656 1.00 27.63 ? 174 CYS A SG 1 -ATOM 973 N N . SER A 1 175 ? 120.430 -11.848 184.636 1.00 41.15 ? 175 SER A N 1 -ATOM 974 C CA . SER A 1 175 ? 119.303 -12.044 183.742 1.00 44.04 ? 175 SER A CA 1 -ATOM 975 C C . SER A 1 175 ? 118.221 -12.608 184.649 1.00 48.35 ? 175 SER A C 1 -ATOM 976 O O . SER A 1 175 ? 118.518 -13.315 185.618 1.00 52.21 ? 175 SER A O 1 -ATOM 977 C CB . SER A 1 175 ? 119.651 -13.056 182.653 1.00 44.54 ? 175 SER A CB 1 -ATOM 978 O OG . SER A 1 175 ? 119.782 -14.363 183.190 1.00 41.31 ? 175 SER A OG 1 -ATOM 979 N N . ARG A 1 176 ? 116.972 -12.281 184.365 1.00 46.96 ? 176 ARG A N 1 -ATOM 980 C CA . ARG A 1 176 ? 115.875 -12.790 185.178 1.00 51.01 ? 176 ARG A CA 1 -ATOM 981 C C . ARG A 1 176 ? 115.936 -12.423 186.666 1.00 44.54 ? 176 ARG A C 1 -ATOM 982 O O . ARG A 1 176 ? 115.467 -13.174 187.517 1.00 43.38 ? 176 ARG A O 1 -ATOM 983 C CB . ARG A 1 176 ? 115.761 -14.315 185.012 1.00 52.72 ? 176 ARG A CB 1 -ATOM 984 C CG . ARG A 1 176 ? 116.244 -14.807 183.654 1.00 61.54 ? 176 ARG A CG 1 -ATOM 985 C CD . ARG A 1 176 ? 115.190 -15.586 182.891 1.00 69.55 ? 176 ARG A CD 1 -ATOM 986 N NE . ARG A 1 176 ? 115.744 -16.128 181.651 1.00 76.84 ? 176 ARG A NE 1 -ATOM 987 C CZ . ARG A 1 176 ? 116.793 -16.947 181.588 1.00 76.27 ? 176 ARG A CZ 1 -ATOM 988 N NH1 . ARG A 1 176 ? 117.413 -17.334 182.697 1.00 74.90 ? 176 ARG A NH1 1 -ATOM 989 N NH2 . ARG A 1 176 ? 117.232 -17.377 180.413 1.00 77.55 ? 176 ARG A NH2 1 -ATOM 990 N N . VAL A 1 177 ? 116.540 -11.284 186.984 1.00 41.48 ? 177 VAL A N 1 -ATOM 991 C CA . VAL A 1 177 ? 116.551 -10.803 188.366 1.00 39.18 ? 177 VAL A CA 1 -ATOM 992 C C . VAL A 1 177 ? 115.579 -9.635 188.239 1.00 39.40 ? 177 VAL A C 1 -ATOM 993 O O . VAL A 1 177 ? 115.815 -8.711 187.458 1.00 41.32 ? 177 VAL A O 1 -ATOM 994 C CB . VAL A 1 177 ? 117.929 -10.268 188.830 1.00 33.91 ? 177 VAL A CB 1 -ATOM 995 C CG1 . VAL A 1 177 ? 117.748 -9.389 190.057 1.00 25.09 ? 177 VAL A CG1 1 -ATOM 996 C CG2 . VAL A 1 177 ? 118.854 -11.424 189.174 1.00 32.79 ? 177 VAL A CG2 1 -ATOM 997 N N . GLY A 1 178 ? 114.479 -9.680 188.978 1.00 34.23 ? 178 GLY A N 1 -ATOM 998 C CA . GLY A 1 178 ? 113.497 -8.620 188.854 1.00 32.17 ? 178 GLY A CA 1 -ATOM 999 C C . GLY A 1 178 ? 113.764 -7.357 189.638 1.00 31.14 ? 178 GLY A C 1 -ATOM 1000 O O . GLY A 1 178 ? 114.816 -7.187 190.256 1.00 34.55 ? 178 GLY A O 1 -ATOM 1001 N N . TRP A 1 179 ? 112.790 -6.457 189.604 1.00 26.85 ? 179 TRP A N 1 -ATOM 1002 C CA . TRP A 1 179 ? 112.889 -5.204 190.324 1.00 25.11 ? 179 TRP A CA 1 -ATOM 1003 C C . TRP A 1 179 ? 112.826 -5.499 191.812 1.00 23.43 ? 179 TRP A C 1 -ATOM 1004 O O . TRP A 1 179 ? 111.928 -6.197 192.271 1.00 26.51 ? 179 TRP A O 1 -ATOM 1005 C CB . TRP A 1 179 ? 111.744 -4.283 189.909 1.00 22.26 ? 179 TRP A CB 1 -ATOM 1006 C CG . TRP A 1 179 ? 111.978 -3.705 188.561 1.00 20.69 ? 179 TRP A CG 1 -ATOM 1007 C CD1 . TRP A 1 179 ? 111.521 -4.186 187.370 1.00 20.54 ? 179 TRP A CD1 1 -ATOM 1008 C CD2 . TRP A 1 179 ? 112.817 -2.589 188.248 1.00 23.83 ? 179 TRP A CD2 1 -ATOM 1009 N NE1 . TRP A 1 179 ? 112.029 -3.442 186.328 1.00 21.06 ? 179 TRP A NE1 1 -ATOM 1010 C CE2 . TRP A 1 179 ? 112.827 -2.454 186.840 1.00 21.99 ? 179 TRP A CE2 1 -ATOM 1011 C CE3 . TRP A 1 179 ? 113.564 -1.689 189.020 1.00 18.30 ? 179 TRP A CE3 1 -ATOM 1012 C CZ2 . TRP A 1 179 ? 113.554 -1.458 186.190 1.00 19.67 ? 179 TRP A CZ2 1 -ATOM 1013 C CZ3 . TRP A 1 179 ? 114.288 -0.701 188.374 1.00 17.87 ? 179 TRP A CZ3 1 -ATOM 1014 C CH2 . TRP A 1 179 ? 114.277 -0.593 186.968 1.00 18.74 ? 179 TRP A CH2 1 -ATOM 1015 N N . LYS A 1 180 ? 113.799 -4.988 192.557 1.00 22.23 ? 180 LYS A N 1 -ATOM 1016 C CA . LYS A 1 180 ? 113.851 -5.195 193.999 1.00 21.71 ? 180 LYS A CA 1 -ATOM 1017 C C . LYS A 1 180 ? 113.813 -3.829 194.662 1.00 20.23 ? 180 LYS A C 1 -ATOM 1018 O O . LYS A 1 180 ? 114.343 -2.863 194.114 1.00 26.19 ? 180 LYS A O 1 -ATOM 1019 C CB . LYS A 1 180 ? 115.143 -5.931 194.388 1.00 16.54 ? 180 LYS A CB 1 -ATOM 1020 C CG . LYS A 1 180 ? 115.513 -7.068 193.448 1.00 28.48 ? 180 LYS A CG 1 -ATOM 1021 C CD . LYS A 1 180 ? 114.616 -8.297 193.683 1.00 46.83 ? 180 LYS A CD 1 -ATOM 1022 C CE . LYS A 1 180 ? 115.305 -9.637 193.319 1.00 55.19 ? 180 LYS A CE 1 -ATOM 1023 N NZ . LYS A 1 180 ? 115.497 -10.585 194.485 1.00 43.68 ? 180 LYS A NZ 1 -ATOM 1024 N N . ARG A 1 181 ? 113.176 -3.728 195.823 1.00 16.07 ? 181 ARG A N 1 -ATOM 1025 C CA . ARG A 1 181 ? 113.138 -2.439 196.495 1.00 16.79 ? 181 ARG A CA 1 -ATOM 1026 C C . ARG A 1 181 ? 114.521 -2.158 197.067 1.00 16.27 ? 181 ARG A C 1 -ATOM 1027 O O . ARG A 1 181 ? 115.168 -3.043 197.616 1.00 18.19 ? 181 ARG A O 1 -ATOM 1028 C CB . ARG A 1 181 ? 112.106 -2.400 197.638 1.00 11.72 ? 181 ARG A CB 1 -ATOM 1029 C CG . ARG A 1 181 ? 110.926 -3.328 197.498 1.00 17.61 ? 181 ARG A CG 1 -ATOM 1030 C CD . ARG A 1 181 ? 109.700 -2.661 196.880 1.00 14.23 ? 181 ARG A CD 1 -ATOM 1031 N NE . ARG A 1 181 ? 108.787 -3.686 196.372 1.00 21.06 ? 181 ARG A NE 1 -ATOM 1032 C CZ . ARG A 1 181 ? 107.463 -3.638 196.462 1.00 27.10 ? 181 ARG A CZ 1 -ATOM 1033 N NH1 . ARG A 1 181 ? 106.870 -2.623 197.066 1.00 39.90 ? 181 ARG A NH1 1 -ATOM 1034 N NH2 . ARG A 1 181 ? 106.728 -4.631 195.981 1.00 35.02 ? 181 ARG A NH2 1 -ATOM 1035 N N . VAL A 1 182 ? 114.970 -0.919 196.912 1.00 16.66 ? 182 VAL A N 1 -ATOM 1036 C CA . VAL A 1 182 ? 116.249 -0.483 197.440 1.00 13.29 ? 182 VAL A CA 1 -ATOM 1037 C C . VAL A 1 182 ? 116.092 -0.404 198.963 1.00 18.31 ? 182 VAL A C 1 -ATOM 1038 O O . VAL A 1 182 ? 115.103 0.123 199.459 1.00 17.07 ? 182 VAL A O 1 -ATOM 1039 C CB . VAL A 1 182 ? 116.605 0.916 196.890 1.00 10.47 ? 182 VAL A CB 1 -ATOM 1040 C CG1 . VAL A 1 182 ? 117.765 1.515 197.664 1.00 8.37 ? 182 VAL A CG1 1 -ATOM 1041 C CG2 . VAL A 1 182 ? 116.939 0.816 195.422 1.00 7.74 ? 182 VAL A CG2 1 -ATOM 1042 N N . THR A 1 183 ? 117.048 -0.937 199.712 1.00 22.73 ? 183 THR A N 1 -ATOM 1043 C CA . THR A 1 183 ? 116.948 -0.880 201.166 1.00 21.80 ? 183 THR A CA 1 -ATOM 1044 C C . THR A 1 183 ? 118.239 -0.354 201.755 1.00 22.77 ? 183 THR A C 1 -ATOM 1045 O O . THR A 1 183 ? 119.280 -0.384 201.104 1.00 27.23 ? 183 THR A O 1 -ATOM 1046 C CB . THR A 1 183 ? 116.681 -2.253 201.749 1.00 18.33 ? 183 THR A CB 1 -ATOM 1047 O OG1 . THR A 1 183 ? 117.835 -3.074 201.551 1.00 28.21 ? 183 THR A OG1 1 -ATOM 1048 C CG2 . THR A 1 183 ? 115.491 -2.889 201.059 1.00 14.92 ? 183 THR A CG2 1 -ATOM 1049 N N . SER A 1 184 ? 118.172 0.132 202.987 1.00 22.35 ? 184 SER A N 1 -ATOM 1050 C CA . SER A 1 184 ? 119.356 0.667 203.641 1.00 23.49 ? 184 SER A CA 1 -ATOM 1051 C C . SER A 1 184 ? 119.957 -0.397 204.531 1.00 21.75 ? 184 SER A C 1 -ATOM 1052 O O . SER A 1 184 ? 120.997 -0.184 205.148 1.00 23.05 ? 184 SER A O 1 -ATOM 1053 C CB . SER A 1 184 ? 118.995 1.890 204.478 1.00 23.71 ? 184 SER A CB 1 -ATOM 1054 O OG . SER A 1 184 ? 117.932 1.591 205.363 1.00 31.32 ? 184 SER A OG 1 -ATOM 1055 N N . SER A 1 185 ? 119.296 -1.549 204.583 1.00 20.15 ? 185 SER A N 1 -ATOM 1056 C CA . SER A 1 185 ? 119.756 -2.655 205.403 1.00 17.42 ? 185 SER A CA 1 -ATOM 1057 C C . SER A 1 185 ? 119.093 -3.991 205.056 1.00 19.75 ? 185 SER A C 1 -ATOM 1058 O O . SER A 1 185 ? 118.248 -4.079 204.158 1.00 17.35 ? 185 SER A O 1 -ATOM 1059 C CB . SER A 1 185 ? 119.497 -2.348 206.863 1.00 12.73 ? 185 SER A CB 1 -ATOM 1060 O OG . SER A 1 185 ? 118.235 -2.858 207.230 1.00 7.94 ? 185 SER A OG 1 -ATOM 1061 N N . ILE A 1 186 ? 119.477 -5.016 205.814 1.00 19.54 ? 186 ILE A N 1 -ATOM 1062 C CA . ILE A 1 186 ? 119.007 -6.384 205.630 1.00 22.90 ? 186 ILE A CA 1 -ATOM 1063 C C . ILE A 1 186 ? 118.502 -6.978 206.930 1.00 27.00 ? 186 ILE A C 1 -ATOM 1064 O O . ILE A 1 186 ? 119.136 -6.826 207.969 1.00 31.60 ? 186 ILE A O 1 -ATOM 1065 C CB . ILE A 1 186 ? 120.168 -7.274 205.133 1.00 19.84 ? 186 ILE A CB 1 -ATOM 1066 C CG1 . ILE A 1 186 ? 120.664 -6.713 203.817 1.00 21.15 ? 186 ILE A CG1 1 -ATOM 1067 C CG2 . ILE A 1 186 ? 119.739 -8.734 204.991 1.00 21.27 ? 186 ILE A CG2 1 -ATOM 1068 C CD1 . ILE A 1 186 ? 121.589 -7.638 203.093 1.00 34.18 ? 186 ILE A CD1 1 -ATOM 1069 N N . PRO A 1 187 ? 117.354 -7.661 206.894 1.00 28.57 ? 187 PRO A N 1 -ATOM 1070 C CA . PRO A 1 187 ? 116.814 -8.272 208.111 1.00 30.42 ? 187 PRO A CA 1 -ATOM 1071 C C . PRO A 1 187 ? 117.488 -9.634 208.325 1.00 39.08 ? 187 PRO A C 1 -ATOM 1072 O O . PRO A 1 187 ? 116.907 -10.673 208.018 1.00 43.60 ? 187 PRO A O 1 -ATOM 1073 C CB . PRO A 1 187 ? 115.335 -8.383 207.800 1.00 31.86 ? 187 PRO A CB 1 -ATOM 1074 C CG . PRO A 1 187 ? 115.288 -8.548 206.288 1.00 30.67 ? 187 PRO A CG 1 -ATOM 1075 C CD . PRO A 1 187 ? 116.491 -7.873 205.719 1.00 30.59 ? 187 PRO A CD 1 -ATOM 1076 N N . SER A 1 188 ? 118.716 -9.616 208.847 1.00 44.73 ? 188 SER A N 1 -ATOM 1077 C CA . SER A 1 188 ? 119.513 -10.826 209.062 1.00 52.14 ? 188 SER A CA 1 -ATOM 1078 C C . SER A 1 188 ? 118.948 -11.906 210.000 1.00 55.46 ? 188 SER A C 1 -ATOM 1079 O O . SER A 1 188 ? 119.266 -13.081 209.836 1.00 56.55 ? 188 SER A O 1 -ATOM 1080 C CB . SER A 1 188 ? 120.950 -10.427 209.479 1.00 48.70 ? 188 SER A CB 1 -ATOM 1081 O OG . SER A 1 188 ? 120.993 -9.781 210.745 1.00 54.81 ? 188 SER A OG 1 -ATOM 1082 N N . SER A 1 189 ? 118.093 -11.518 210.945 1.00 58.01 ? 189 SER A N 1 -ATOM 1083 C CA . SER A 1 189 ? 117.488 -12.452 211.902 1.00 54.79 ? 189 SER A CA 1 -ATOM 1084 C C . SER A 1 189 ? 116.149 -13.029 211.417 1.00 52.97 ? 189 SER A C 1 -ATOM 1085 O O . SER A 1 189 ? 115.431 -13.698 212.164 1.00 51.60 ? 189 SER A O 1 -ATOM 1086 C CB . SER A 1 189 ? 117.218 -11.718 213.205 1.00 58.87 ? 189 SER A CB 1 -ATOM 1087 O OG . SER A 1 189 ? 116.269 -10.684 212.961 1.00 62.90 ? 189 SER A OG 1 -ATOM 1088 N N . VAL A 1 190 ? 115.822 -12.778 210.163 1.00 47.65 ? 190 VAL A N 1 -ATOM 1089 C CA . VAL A 1 190 ? 114.550 -13.215 209.626 1.00 43.42 ? 190 VAL A CA 1 -ATOM 1090 C C . VAL A 1 190 ? 114.632 -14.449 208.764 1.00 35.89 ? 190 VAL A C 1 -ATOM 1091 O O . VAL A 1 190 ? 115.724 -14.915 208.442 1.00 36.78 ? 190 VAL A O 1 -ATOM 1092 C CB . VAL A 1 190 ? 113.937 -12.067 208.821 1.00 53.90 ? 190 VAL A CB 1 -ATOM 1093 C CG1 . VAL A 1 190 ? 112.532 -12.410 208.348 1.00 59.25 ? 190 VAL A CG1 1 -ATOM 1094 C CG2 . VAL A 1 190 ? 113.909 -10.828 209.691 1.00 64.14 ? 190 VAL A CG2 1 -ATOM 1095 N N . ASP A 1 191 ? 113.466 -14.984 208.411 1.00 26.22 ? 191 ASP A N 1 -ATOM 1096 C CA . ASP A 1 191 ? 113.393 -16.146 207.548 1.00 23.17 ? 191 ASP A CA 1 -ATOM 1097 C C . ASP A 1 191 ? 114.147 -15.780 206.278 1.00 25.46 ? 191 ASP A C 1 -ATOM 1098 O O . ASP A 1 191 ? 113.965 -14.693 205.720 1.00 25.30 ? 191 ASP A O 1 -ATOM 1099 C CB . ASP A 1 191 ? 111.944 -16.480 207.199 1.00 25.55 ? 191 ASP A CB 1 -ATOM 1100 C CG . ASP A 1 191 ? 111.823 -17.777 206.415 1.00 37.21 ? 191 ASP A CG 1 -ATOM 1101 O OD1 . ASP A 1 191 ? 111.885 -17.735 205.164 1.00 38.52 ? 191 ASP A OD1 1 -ATOM 1102 O OD2 . ASP A 1 191 ? 111.671 -18.842 207.055 1.00 39.64 ? 191 ASP A OD2 1 -ATOM 1103 N N . PRO A 1 192 ? 114.984 -16.698 205.787 1.00 19.45 ? 192 PRO A N 1 -ATOM 1104 C CA . PRO A 1 192 ? 115.762 -16.442 204.576 1.00 16.89 ? 192 PRO A CA 1 -ATOM 1105 C C . PRO A 1 192 ? 114.899 -15.954 203.417 1.00 18.97 ? 192 PRO A C 1 -ATOM 1106 O O . PRO A 1 192 ? 115.337 -15.142 202.597 1.00 19.18 ? 192 PRO A O 1 -ATOM 1107 C CB . PRO A 1 192 ? 116.413 -17.790 204.276 1.00 14.30 ? 192 PRO A CB 1 -ATOM 1108 C CG . PRO A 1 192 ? 116.407 -18.511 205.562 1.00 12.69 ? 192 PRO A CG 1 -ATOM 1109 C CD . PRO A 1 192 ? 115.203 -18.054 206.311 1.00 12.69 ? 192 PRO A CD 1 -ATOM 1110 N N . ASN A 1 193 ? 113.668 -16.446 203.354 1.00 15.76 ? 193 ASN A N 1 -ATOM 1111 C CA . ASN A 1 193 ? 112.775 -16.060 202.277 1.00 19.42 ? 193 ASN A CA 1 -ATOM 1112 C C . ASN A 1 193 ? 112.417 -14.583 202.310 1.00 17.54 ? 193 ASN A C 1 -ATOM 1113 O O . ASN A 1 193 ? 112.157 -13.975 201.266 1.00 20.22 ? 193 ASN A O 1 -ATOM 1114 C CB . ASN A 1 193 ? 111.529 -16.935 202.312 1.00 20.35 ? 193 ASN A CB 1 -ATOM 1115 C CG . ASN A 1 193 ? 111.864 -18.392 202.105 1.00 25.74 ? 193 ASN A CG 1 -ATOM 1116 O OD1 . ASN A 1 193 ? 112.577 -18.742 201.158 1.00 24.47 ? 193 ASN A OD1 1 -ATOM 1117 N ND2 . ASN A 1 193 ? 111.374 -19.253 202.994 1.00 24.48 ? 193 ASN A ND2 1 -ATOM 1118 N N . VAL A 1 194 ? 112.412 -14.008 203.507 1.00 15.36 ? 194 VAL A N 1 -ATOM 1119 C CA . VAL A 1 194 ? 112.120 -12.593 203.653 1.00 13.89 ? 194 VAL A CA 1 -ATOM 1120 C C . VAL A 1 194 ? 113.331 -11.827 203.132 1.00 16.20 ? 194 VAL A C 1 -ATOM 1121 O O . VAL A 1 194 ? 113.198 -10.824 202.420 1.00 15.70 ? 194 VAL A O 1 -ATOM 1122 C CB . VAL A 1 194 ? 111.900 -12.219 205.123 1.00 15.41 ? 194 VAL A CB 1 -ATOM 1123 C CG1 . VAL A 1 194 ? 111.940 -10.695 205.292 1.00 9.64 ? 194 VAL A CG1 1 -ATOM 1124 C CG2 . VAL A 1 194 ? 110.577 -12.786 205.598 1.00 13.39 ? 194 VAL A CG2 1 -ATOM 1125 N N . VAL A 1 195 ? 114.514 -12.312 203.491 1.00 13.01 ? 195 VAL A N 1 -ATOM 1126 C CA . VAL A 1 195 ? 115.746 -11.679 203.057 1.00 12.24 ? 195 VAL A CA 1 -ATOM 1127 C C . VAL A 1 195 ? 115.892 -11.759 201.540 1.00 13.20 ? 195 VAL A C 1 -ATOM 1128 O O . VAL A 1 195 ? 116.331 -10.799 200.903 1.00 17.71 ? 195 VAL A O 1 -ATOM 1129 C CB . VAL A 1 195 ? 116.987 -12.340 203.709 1.00 7.94 ? 195 VAL A CB 1 -ATOM 1130 C CG1 . VAL A 1 195 ? 118.256 -11.841 203.037 1.00 7.69 ? 195 VAL A CG1 1 -ATOM 1131 C CG2 . VAL A 1 195 ? 117.031 -12.024 205.185 1.00 8.91 ? 195 VAL A CG2 1 -ATOM 1132 N N . ASN A 1 196 ? 115.516 -12.897 200.964 1.00 9.49 ? 196 ASN A N 1 -ATOM 1133 C CA . ASN A 1 196 ? 115.644 -13.100 199.526 1.00 12.35 ? 196 ASN A CA 1 -ATOM 1134 C C . ASN A 1 196 ? 114.879 -12.069 198.719 1.00 17.59 ? 196 ASN A C 1 -ATOM 1135 O O . ASN A 1 196 ? 115.149 -11.858 197.528 1.00 25.03 ? 196 ASN A O 1 -ATOM 1136 C CB . ASN A 1 196 ? 115.175 -14.504 199.157 1.00 10.78 ? 196 ASN A CB 1 -ATOM 1137 C CG . ASN A 1 196 ? 116.166 -15.574 199.576 1.00 14.13 ? 196 ASN A CG 1 -ATOM 1138 O OD1 . ASN A 1 196 ? 115.803 -16.738 199.715 1.00 17.70 ? 196 ASN A OD1 1 -ATOM 1139 N ND2 . ASN A 1 196 ? 117.428 -15.183 199.776 1.00 12.12 ? 196 ASN A ND2 1 -ATOM 1140 N N . THR A 1 197 ? 113.924 -11.430 199.383 1.00 19.41 ? 197 THR A N 1 -ATOM 1141 C CA . THR A 1 197 ? 113.080 -10.405 198.786 1.00 17.96 ? 197 THR A CA 1 -ATOM 1142 C C . THR A 1 197 ? 113.898 -9.185 198.383 1.00 21.57 ? 197 THR A C 1 -ATOM 1143 O O . THR A 1 197 ? 113.616 -8.539 197.374 1.00 20.56 ? 197 THR A O 1 -ATOM 1144 C CB . THR A 1 197 ? 112.025 -9.953 199.790 1.00 21.41 ? 197 THR A CB 1 -ATOM 1145 O OG1 . THR A 1 197 ? 111.155 -11.047 200.090 1.00 25.46 ? 197 THR A OG1 1 -ATOM 1146 C CG2 . THR A 1 197 ? 111.224 -8.821 199.233 1.00 32.75 ? 197 THR A CG2 1 -ATOM 1147 N N . ILE A 1 198 ? 114.911 -8.879 199.188 1.00 22.66 ? 198 ILE A N 1 -ATOM 1148 C CA . ILE A 1 198 ? 115.773 -7.731 198.952 1.00 21.96 ? 198 ILE A CA 1 -ATOM 1149 C C . ILE A 1 198 ? 117.179 -8.098 198.511 1.00 26.31 ? 198 ILE A C 1 -ATOM 1150 O O . ILE A 1 198 ? 117.904 -7.251 197.994 1.00 30.56 ? 198 ILE A O 1 -ATOM 1151 C CB . ILE A 1 198 ? 115.895 -6.854 200.232 1.00 20.67 ? 198 ILE A CB 1 -ATOM 1152 C CG1 . ILE A 1 198 ? 116.527 -7.643 201.394 1.00 2.00 ? 198 ILE A CG1 1 -ATOM 1153 C CG2 . ILE A 1 198 ? 114.530 -6.369 200.632 1.00 29.25 ? 198 ILE A CG2 1 -ATOM 1154 C CD1 . ILE A 1 198 ? 117.866 -7.109 201.821 1.00 2.00 ? 198 ILE A CD1 1 -ATOM 1155 N N . LEU A 1 199 ? 117.563 -9.356 198.704 1.00 22.35 ? 199 LEU A N 1 -ATOM 1156 C CA . LEU A 1 199 ? 118.911 -9.800 198.360 1.00 21.62 ? 199 LEU A CA 1 -ATOM 1157 C C . LEU A 1 199 ? 119.013 -10.672 197.114 1.00 23.52 ? 199 LEU A C 1 -ATOM 1158 O O . LEU A 1 199 ? 118.822 -11.887 197.178 1.00 28.86 ? 199 LEU A O 1 -ATOM 1159 C CB . LEU A 1 199 ? 119.512 -10.550 199.548 1.00 16.67 ? 199 LEU A CB 1 -ATOM 1160 C CG . LEU A 1 199 ? 121.024 -10.740 199.564 1.00 14.34 ? 199 LEU A CG 1 -ATOM 1161 C CD1 . LEU A 1 199 ? 121.716 -9.433 199.231 1.00 15.84 ? 199 LEU A CD1 1 -ATOM 1162 C CD2 . LEU A 1 199 ? 121.441 -11.235 200.937 1.00 15.84 ? 199 LEU A CD2 1 -ATOM 1163 N N . PRO A 1 200 ? 119.350 -10.066 195.966 1.00 22.20 ? 200 PRO A N 1 -ATOM 1164 C CA . PRO A 1 200 ? 119.466 -10.841 194.727 1.00 21.97 ? 200 PRO A CA 1 -ATOM 1165 C C . PRO A 1 200 ? 120.421 -12.020 194.886 1.00 20.40 ? 200 PRO A C 1 -ATOM 1166 O O . PRO A 1 200 ? 120.139 -13.132 194.422 1.00 23.34 ? 200 PRO A O 1 -ATOM 1167 C CB . PRO A 1 200 ? 119.972 -9.821 193.705 1.00 18.17 ? 200 PRO A CB 1 -ATOM 1168 C CG . PRO A 1 200 ? 119.552 -8.506 194.254 1.00 23.95 ? 200 PRO A CG 1 -ATOM 1169 C CD . PRO A 1 200 ? 119.661 -8.644 195.748 1.00 23.04 ? 200 PRO A CD 1 -ATOM 1170 N N . ALA A 1 201 ? 121.546 -11.774 195.552 1.00 15.43 ? 201 ALA A N 1 -ATOM 1171 C CA . ALA A 1 201 ? 122.540 -12.812 195.771 1.00 11.21 ? 201 ALA A CA 1 -ATOM 1172 C C . ALA A 1 201 ? 123.627 -12.362 196.736 1.00 14.50 ? 201 ALA A C 1 -ATOM 1173 O O . ALA A 1 201 ? 123.716 -11.184 197.088 1.00 12.33 ? 201 ALA A O 1 -ATOM 1174 C CB . ALA A 1 201 ? 123.157 -13.209 194.454 1.00 6.90 ? 201 ALA A CB 1 -ATOM 1175 N N . ARG A 1 202 ? 124.442 -13.321 197.166 1.00 17.35 ? 202 ARG A N 1 -ATOM 1176 C CA . ARG A 1 202 ? 125.553 -13.071 198.081 1.00 17.13 ? 202 ARG A CA 1 -ATOM 1177 C C . ARG A 1 202 ? 126.809 -13.552 197.390 1.00 18.37 ? 202 ARG A C 1 -ATOM 1178 O O . ARG A 1 202 ? 126.802 -14.600 196.747 1.00 21.12 ? 202 ARG A O 1 -ATOM 1179 C CB . ARG A 1 202 ? 125.409 -13.878 199.369 1.00 12.62 ? 202 ARG A CB 1 -ATOM 1180 C CG . ARG A 1 202 ? 124.496 -13.288 200.397 1.00 18.27 ? 202 ARG A CG 1 -ATOM 1181 C CD . ARG A 1 202 ? 124.393 -14.214 201.595 1.00 19.70 ? 202 ARG A CD 1 -ATOM 1182 N NE . ARG A 1 202 ? 123.791 -15.501 201.249 1.00 20.00 ? 202 ARG A NE 1 -ATOM 1183 C CZ . ARG A 1 202 ? 123.957 -16.611 201.964 1.00 19.57 ? 202 ARG A CZ 1 -ATOM 1184 N NH1 . ARG A 1 202 ? 124.711 -16.590 203.061 1.00 15.78 ? 202 ARG A NH1 1 -ATOM 1185 N NH2 . ARG A 1 202 ? 123.367 -17.739 201.590 1.00 14.82 ? 202 ARG A NH2 1 -ATOM 1186 N N . LEU A 1 203 ? 127.887 -12.792 197.512 1.00 19.76 ? 203 LEU A N 1 -ATOM 1187 C CA . LEU A 1 203 ? 129.140 -13.214 196.921 1.00 16.77 ? 203 LEU A CA 1 -ATOM 1188 C C . LEU A 1 203 ? 129.862 -13.959 198.032 1.00 17.79 ? 203 LEU A C 1 -ATOM 1189 O O . LEU A 1 203 ? 130.009 -13.439 199.141 1.00 22.47 ? 203 LEU A O 1 -ATOM 1190 C CB . LEU A 1 203 ? 129.979 -12.016 196.478 1.00 14.40 ? 203 LEU A CB 1 -ATOM 1191 C CG . LEU A 1 203 ? 131.411 -12.394 196.091 1.00 13.22 ? 203 LEU A CG 1 -ATOM 1192 C CD1 . LEU A 1 203 ? 131.421 -12.996 194.693 1.00 14.19 ? 203 LEU A CD1 1 -ATOM 1193 C CD2 . LEU A 1 203 ? 132.306 -11.181 196.155 1.00 12.38 ? 203 LEU A CD2 1 -ATOM 1194 N N . ALA A 1 204 ? 130.282 -15.185 197.749 1.00 14.42 ? 204 ALA A N 1 -ATOM 1195 C CA . ALA A 1 204 ? 131.002 -15.978 198.733 1.00 13.43 ? 204 ALA A CA 1 -ATOM 1196 C C . ALA A 1 204 ? 132.462 -16.035 198.307 1.00 16.77 ? 204 ALA A C 1 -ATOM 1197 O O . ALA A 1 204 ? 132.785 -16.496 197.209 1.00 19.70 ? 204 ALA A O 1 -ATOM 1198 C CB . ALA A 1 204 ? 130.421 -17.372 198.811 1.00 8.22 ? 204 ALA A CB 1 -ATOM 1199 N N . VAL A 1 205 ? 133.341 -15.542 199.172 1.00 15.86 ? 205 VAL A N 1 -ATOM 1200 C CA . VAL A 1 205 ? 134.770 -15.533 198.892 1.00 14.57 ? 205 VAL A CA 1 -ATOM 1201 C C . VAL A 1 205 ? 135.470 -16.424 199.902 1.00 14.45 ? 205 VAL A C 1 -ATOM 1202 O O . VAL A 1 205 ? 135.203 -16.336 201.094 1.00 17.52 ? 205 VAL A O 1 -ATOM 1203 C CB . VAL A 1 205 ? 135.338 -14.121 199.002 1.00 13.98 ? 205 VAL A CB 1 -ATOM 1204 C CG1 . VAL A 1 205 ? 136.806 -14.126 198.638 1.00 12.68 ? 205 VAL A CG1 1 -ATOM 1205 C CG2 . VAL A 1 205 ? 134.565 -13.190 198.092 1.00 20.89 ? 205 VAL A CG2 1 -ATOM 1206 N N . ARG A 1 206 ? 136.370 -17.278 199.429 1.00 13.97 ? 206 ARG A N 1 -ATOM 1207 C CA . ARG A 1 206 ? 137.069 -18.190 200.323 1.00 17.05 ? 206 ARG A CA 1 -ATOM 1208 C C . ARG A 1 206 ? 138.545 -18.345 199.993 1.00 20.94 ? 206 ARG A C 1 -ATOM 1209 O O . ARG A 1 206 ? 138.953 -18.190 198.842 1.00 24.31 ? 206 ARG A O 1 -ATOM 1210 C CB . ARG A 1 206 ? 136.402 -19.560 200.266 1.00 14.32 ? 206 ARG A CB 1 -ATOM 1211 C CG . ARG A 1 206 ? 136.523 -20.359 201.539 1.00 19.99 ? 206 ARG A CG 1 -ATOM 1212 C CD . ARG A 1 206 ? 136.005 -21.767 201.321 1.00 15.60 ? 206 ARG A CD 1 -ATOM 1213 N NE . ARG A 1 206 ? 137.010 -22.604 200.682 1.00 20.15 ? 206 ARG A NE 1 -ATOM 1214 C CZ . ARG A 1 206 ? 137.979 -23.229 201.342 1.00 17.94 ? 206 ARG A CZ 1 -ATOM 1215 N NH1 . ARG A 1 206 ? 138.068 -23.087 202.656 1.00 13.82 ? 206 ARG A NH1 1 -ATOM 1216 N NH2 . ARG A 1 206 ? 138.862 -23.983 200.691 1.00 19.72 ? 206 ARG A NH2 1 -ATOM 1217 N N . SER A 1 207 ? 139.345 -18.648 201.010 1.00 19.51 ? 207 SER A N 1 -ATOM 1218 C CA . SER A 1 207 ? 140.768 -18.860 200.806 1.00 20.42 ? 207 SER A CA 1 -ATOM 1219 C C . SER A 1 207 ? 141.005 -20.364 200.841 1.00 23.51 ? 207 SER A C 1 -ATOM 1220 O O . SER A 1 207 ? 140.568 -21.048 201.763 1.00 25.24 ? 207 SER A O 1 -ATOM 1221 C CB . SER A 1 207 ? 141.589 -18.188 201.902 1.00 16.93 ? 207 SER A CB 1 -ATOM 1222 O OG . SER A 1 207 ? 142.971 -18.450 201.714 1.00 25.60 ? 207 SER A OG 1 -ATOM 1223 N N . SER A 1 208 ? 141.696 -20.873 199.829 1.00 25.07 ? 208 SER A N 1 -ATOM 1224 C CA . SER A 1 208 ? 141.982 -22.297 199.725 1.00 25.09 ? 208 SER A CA 1 -ATOM 1225 C C . SER A 1 208 ? 143.108 -22.694 200.662 1.00 28.85 ? 208 SER A C 1 -ATOM 1226 O O . SER A 1 208 ? 143.616 -23.813 200.592 1.00 38.59 ? 208 SER A O 1 -ATOM 1227 C CB . SER A 1 208 ? 142.399 -22.630 198.296 1.00 26.44 ? 208 SER A CB 1 -ATOM 1228 O OG . SER A 1 208 ? 143.723 -22.176 198.046 1.00 21.43 ? 208 SER A OG 1 -ATOM 1229 N N . ILE A 1 209 ? 143.493 -21.785 201.545 1.00 29.29 ? 209 ILE A N 1 -ATOM 1230 C CA . ILE A 1 209 ? 144.599 -22.053 202.448 1.00 24.83 ? 209 ILE A CA 1 -ATOM 1231 C C . ILE A 1 209 ? 144.561 -21.159 203.678 1.00 27.30 ? 209 ILE A C 1 -ATOM 1232 O O . ILE A 1 209 ? 144.107 -20.014 203.616 1.00 31.35 ? 209 ILE A O 1 -ATOM 1233 C CB . ILE A 1 209 ? 145.925 -21.827 201.700 1.00 23.72 ? 209 ILE A CB 1 -ATOM 1234 C CG1 . ILE A 1 209 ? 146.569 -23.167 201.386 1.00 32.10 ? 209 ILE A CG1 1 -ATOM 1235 C CG2 . ILE A 1 209 ? 146.853 -20.934 202.497 1.00 21.44 ? 209 ILE A CG2 1 -ATOM 1236 C CD1 . ILE A 1 209 ? 147.445 -23.131 200.154 1.00 42.50 ? 209 ILE A CD1 1 -ATOM 1237 N N . LYS A 1 210 ? 145.044 -21.687 204.796 1.00 27.72 ? 210 LYS A N 1 -ATOM 1238 C CA . LYS A 1 210 ? 145.090 -20.927 206.037 1.00 26.48 ? 210 LYS A CA 1 -ATOM 1239 C C . LYS A 1 210 ? 146.507 -20.382 206.171 1.00 31.37 ? 210 LYS A C 1 -ATOM 1240 O O . LYS A 1 210 ? 147.444 -21.137 206.424 1.00 34.12 ? 210 LYS A O 1 -ATOM 1241 C CB . LYS A 1 210 ? 144.764 -21.831 207.228 1.00 17.93 ? 210 LYS A CB 1 -ATOM 1242 C CG . LYS A 1 210 ? 143.341 -21.706 207.738 1.00 21.56 ? 210 LYS A CG 1 -ATOM 1243 C CD . LYS A 1 210 ? 142.999 -22.802 208.730 1.00 21.26 ? 210 LYS A CD 1 -ATOM 1244 C CE . LYS A 1 210 ? 141.942 -23.735 208.167 1.00 33.08 ? 210 LYS A CE 1 -ATOM 1245 N NZ . LYS A 1 210 ? 141.009 -24.236 209.221 1.00 40.17 ? 210 LYS A NZ 1 -ATOM 1246 N N . PRO A 1 211 ? 146.689 -19.066 205.981 1.00 33.94 ? 211 PRO A N 1 -ATOM 1247 C CA . PRO A 1 211 ? 148.038 -18.504 206.102 1.00 32.94 ? 211 PRO A CA 1 -ATOM 1248 C C . PRO A 1 211 ? 148.452 -18.545 207.568 1.00 37.22 ? 211 PRO A C 1 -ATOM 1249 O O . PRO A 1 211 ? 147.609 -18.746 208.440 1.00 38.14 ? 211 PRO A O 1 -ATOM 1250 C CB . PRO A 1 211 ? 147.877 -17.080 205.587 1.00 30.70 ? 211 PRO A CB 1 -ATOM 1251 C CG . PRO A 1 211 ? 146.452 -16.750 205.855 1.00 32.07 ? 211 PRO A CG 1 -ATOM 1252 C CD . PRO A 1 211 ? 145.686 -18.033 205.675 1.00 34.35 ? 211 PRO A CD 1 -ATOM 1253 N N . THR A 1 212 ? 149.741 -18.361 207.843 1.00 40.62 ? 212 THR A N 1 -ATOM 1254 C CA . THR A 1 212 ? 150.232 -18.388 209.219 1.00 41.25 ? 212 THR A CA 1 -ATOM 1255 C C . THR A 1 212 ? 149.594 -17.280 210.042 1.00 39.18 ? 212 THR A C 1 -ATOM 1256 O O . THR A 1 212 ? 149.363 -17.443 211.239 1.00 38.37 ? 212 THR A O 1 -ATOM 1257 C CB . THR A 1 212 ? 151.755 -18.224 209.280 1.00 42.18 ? 212 THR A CB 1 -ATOM 1258 O OG1 . THR A 1 212 ? 152.381 -19.330 208.621 1.00 40.39 ? 212 THR A OG1 1 -ATOM 1259 C CG2 . THR A 1 212 ? 152.219 -18.183 210.723 1.00 43.77 ? 212 THR A CG2 1 -ATOM 1260 N N . VAL A 1 213 ? 149.322 -16.151 209.395 1.00 38.07 ? 213 VAL A N 1 -ATOM 1261 C CA . VAL A 1 213 ? 148.682 -15.016 210.056 1.00 36.35 ? 213 VAL A CA 1 -ATOM 1262 C C . VAL A 1 213 ? 147.658 -14.396 209.113 1.00 33.43 ? 213 VAL A C 1 -ATOM 1263 O O . VAL A 1 213 ? 147.850 -14.388 207.896 1.00 32.73 ? 213 VAL A O 1 -ATOM 1264 C CB . VAL A 1 213 ? 149.706 -13.934 210.458 1.00 30.73 ? 213 VAL A CB 1 -ATOM 1265 C CG1 . VAL A 1 213 ? 150.563 -14.439 211.594 1.00 35.95 ? 213 VAL A CG1 1 -ATOM 1266 C CG2 . VAL A 1 213 ? 150.570 -13.568 209.278 1.00 32.60 ? 213 VAL A CG2 1 -ATOM 1267 N N . SER A 1 214 ? 146.559 -13.900 209.673 1.00 31.40 ? 214 SER A N 1 -ATOM 1268 C CA . SER A 1 214 ? 145.525 -13.277 208.858 1.00 29.21 ? 214 SER A CA 1 -ATOM 1269 C C . SER A 1 214 ? 146.224 -12.262 207.952 1.00 29.61 ? 214 SER A C 1 -ATOM 1270 O O . SER A 1 214 ? 147.108 -11.530 208.399 1.00 32.63 ? 214 SER A O 1 -ATOM 1271 C CB . SER A 1 214 ? 144.482 -12.591 209.757 1.00 25.70 ? 214 SER A CB 1 -ATOM 1272 O OG . SER A 1 214 ? 143.783 -13.542 210.552 1.00 13.15 ? 214 SER A OG 1 -ATOM 1273 N N . ASP A 1 215 ? 145.853 -12.240 206.677 1.00 27.93 ? 215 ASP A N 1 -ATOM 1274 C CA . ASP A 1 215 ? 146.468 -11.326 205.716 1.00 24.67 ? 215 ASP A CA 1 -ATOM 1275 C C . ASP A 1 215 ? 145.525 -11.044 204.552 1.00 26.08 ? 215 ASP A C 1 -ATOM 1276 O O . ASP A 1 215 ? 144.553 -11.771 204.340 1.00 31.22 ? 215 ASP A O 1 -ATOM 1277 C CB . ASP A 1 215 ? 147.778 -11.922 205.191 1.00 23.62 ? 215 ASP A CB 1 -ATOM 1278 C CG . ASP A 1 215 ? 147.558 -13.045 204.173 1.00 32.25 ? 215 ASP A CG 1 -ATOM 1279 O OD1 . ASP A 1 215 ? 146.414 -13.530 204.036 1.00 42.16 ? 215 ASP A OD1 1 -ATOM 1280 O OD2 . ASP A 1 215 ? 148.532 -13.450 203.503 1.00 27.31 ? 215 ASP A OD2 1 -ATOM 1281 N N . THR A 1 216 ? 145.811 -9.987 203.801 1.00 22.36 ? 216 THR A N 1 -ATOM 1282 C CA . THR A 1 216 ? 144.979 -9.627 202.659 1.00 25.02 ? 216 THR A CA 1 -ATOM 1283 C C . THR A 1 216 ? 145.850 -9.519 201.404 1.00 22.16 ? 216 THR A C 1 -ATOM 1284 O O . THR A 1 216 ? 146.527 -8.514 201.178 1.00 26.32 ? 216 THR A O 1 -ATOM 1285 C CB . THR A 1 216 ? 144.230 -8.301 202.919 1.00 25.46 ? 216 THR A CB 1 -ATOM 1286 O OG1 . THR A 1 216 ? 143.534 -7.905 201.733 1.00 38.67 ? 216 THR A OG1 1 -ATOM 1287 C CG2 . THR A 1 216 ? 145.194 -7.210 203.328 1.00 27.04 ? 216 THR A CG2 1 -ATOM 1288 N N . PRO A 1 217 ? 145.822 -10.560 200.559 1.00 18.24 ? 217 PRO A N 1 -ATOM 1289 C CA . PRO A 1 217 ? 146.606 -10.623 199.323 1.00 16.83 ? 217 PRO A CA 1 -ATOM 1290 C C . PRO A 1 217 ? 146.131 -9.754 198.172 1.00 20.48 ? 217 PRO A C 1 -ATOM 1291 O O . PRO A 1 217 ? 146.903 -9.445 197.265 1.00 23.66 ? 217 PRO A O 1 -ATOM 1292 C CB . PRO A 1 217 ? 146.585 -12.103 198.946 1.00 16.58 ? 217 PRO A CB 1 -ATOM 1293 C CG . PRO A 1 217 ? 145.669 -12.782 199.920 1.00 17.77 ? 217 PRO A CG 1 -ATOM 1294 C CD . PRO A 1 217 ? 144.975 -11.749 200.734 1.00 16.57 ? 217 PRO A CD 1 -ATOM 1295 N N . GLY A 1 218 ? 144.861 -9.370 198.196 1.00 21.03 ? 218 GLY A N 1 -ATOM 1296 C CA . GLY A 1 218 ? 144.333 -8.547 197.126 1.00 16.67 ? 218 GLY A CA 1 -ATOM 1297 C C . GLY A 1 218 ? 143.016 -7.919 197.513 1.00 17.08 ? 218 GLY A C 1 -ATOM 1298 O O . GLY A 1 218 ? 142.568 -8.046 198.651 1.00 21.03 ? 218 GLY A O 1 -ATOM 1299 N N . LYS A 1 219 ? 142.385 -7.241 196.566 1.00 17.93 ? 219 LYS A N 1 -ATOM 1300 C CA . LYS A 1 219 ? 141.118 -6.592 196.844 1.00 16.53 ? 219 LYS A CA 1 -ATOM 1301 C C . LYS A 1 219 ? 140.057 -6.977 195.832 1.00 18.10 ? 219 LYS A C 1 -ATOM 1302 O O . LYS A 1 219 ? 140.358 -7.431 194.726 1.00 19.61 ? 219 LYS A O 1 -ATOM 1303 C CB . LYS A 1 219 ? 141.301 -5.074 196.861 1.00 12.60 ? 219 LYS A CB 1 -ATOM 1304 C CG . LYS A 1 219 ? 142.356 -4.607 197.850 1.00 15.90 ? 219 LYS A CG 1 -ATOM 1305 C CD . LYS A 1 219 ? 142.484 -3.103 197.841 1.00 21.07 ? 219 LYS A CD 1 -ATOM 1306 C CE . LYS A 1 219 ? 143.055 -2.599 199.147 1.00 20.48 ? 219 LYS A CE 1 -ATOM 1307 N NZ . LYS A 1 219 ? 144.523 -2.821 199.197 1.00 30.10 ? 219 LYS A NZ 1 -ATOM 1308 N N . LEU A 1 220 ? 138.807 -6.803 196.234 1.00 16.00 ? 220 LEU A N 1 -ATOM 1309 C CA . LEU A 1 220 ? 137.683 -7.119 195.381 1.00 16.75 ? 220 LEU A CA 1 -ATOM 1310 C C . LEU A 1 220 ? 137.033 -5.821 194.935 1.00 19.60 ? 220 LEU A C 1 -ATOM 1311 O O . LEU A 1 220 ? 136.741 -4.944 195.751 1.00 22.34 ? 220 LEU A O 1 -ATOM 1312 C CB . LEU A 1 220 ? 136.680 -7.976 196.147 1.00 12.15 ? 220 LEU A CB 1 -ATOM 1313 C CG . LEU A 1 220 ? 137.271 -9.248 196.751 1.00 12.24 ? 220 LEU A CG 1 -ATOM 1314 C CD1 . LEU A 1 220 ? 136.226 -9.934 197.619 1.00 14.60 ? 220 LEU A CD1 1 -ATOM 1315 C CD2 . LEU A 1 220 ? 137.735 -10.172 195.637 1.00 8.67 ? 220 LEU A CD2 1 -ATOM 1316 N N . TYR A 1 221 ? 136.829 -5.693 193.631 1.00 18.78 ? 221 TYR A N 1 -ATOM 1317 C CA . TYR A 1 221 ? 136.205 -4.505 193.082 1.00 19.03 ? 221 TYR A CA 1 -ATOM 1318 C C . TYR A 1 221 ? 134.929 -4.914 192.380 1.00 19.89 ? 221 TYR A C 1 -ATOM 1319 O O . TYR A 1 221 ? 134.895 -5.888 191.626 1.00 20.92 ? 221 TYR A O 1 -ATOM 1320 C CB . TYR A 1 221 ? 137.145 -3.804 192.100 1.00 16.88 ? 221 TYR A CB 1 -ATOM 1321 C CG . TYR A 1 221 ? 138.413 -3.305 192.749 1.00 17.30 ? 221 TYR A CG 1 -ATOM 1322 C CD1 . TYR A 1 221 ? 139.536 -4.125 192.846 1.00 13.60 ? 221 TYR A CD1 1 -ATOM 1323 C CD2 . TYR A 1 221 ? 138.486 -2.021 193.284 1.00 17.11 ? 221 TYR A CD2 1 -ATOM 1324 C CE1 . TYR A 1 221 ? 140.700 -3.680 193.459 1.00 22.00 ? 221 TYR A CE1 1 -ATOM 1325 C CE2 . TYR A 1 221 ? 139.646 -1.563 193.900 1.00 20.55 ? 221 TYR A CE2 1 -ATOM 1326 C CZ . TYR A 1 221 ? 140.751 -2.398 193.985 1.00 24.50 ? 221 TYR A CZ 1 -ATOM 1327 O OH . TYR A 1 221 ? 141.911 -1.950 194.585 1.00 29.80 ? 221 TYR A OH 1 -ATOM 1328 N N . VAL A 1 222 ? 133.873 -4.163 192.642 1.00 19.04 ? 222 VAL A N 1 -ATOM 1329 C CA . VAL A 1 222 ? 132.593 -4.438 192.044 1.00 19.40 ? 222 VAL A CA 1 -ATOM 1330 C C . VAL A 1 222 ? 132.381 -3.618 190.790 1.00 18.72 ? 222 VAL A C 1 -ATOM 1331 O O . VAL A 1 222 ? 132.623 -2.411 190.769 1.00 22.26 ? 222 VAL A O 1 -ATOM 1332 C CB . VAL A 1 222 ? 131.460 -4.105 193.013 1.00 29.62 ? 222 VAL A CB 1 -ATOM 1333 C CG1 . VAL A 1 222 ? 130.131 -4.022 192.257 1.00 46.34 ? 222 VAL A CG1 1 -ATOM 1334 C CG2 . VAL A 1 222 ? 131.393 -5.158 194.107 1.00 45.12 ? 222 VAL A CG2 1 -ATOM 1335 N N . ILE A 1 223 ? 131.931 -4.288 189.739 1.00 18.31 ? 223 ILE A N 1 -ATOM 1336 C CA . ILE A 1 223 ? 131.625 -3.623 188.489 1.00 17.30 ? 223 ILE A CA 1 -ATOM 1337 C C . ILE A 1 223 ? 130.139 -3.887 188.306 1.00 18.96 ? 223 ILE A C 1 -ATOM 1338 O O . ILE A 1 223 ? 129.751 -4.897 187.728 1.00 18.97 ? 223 ILE A O 1 -ATOM 1339 C CB . ILE A 1 223 ? 132.407 -4.225 187.314 1.00 16.42 ? 223 ILE A CB 1 -ATOM 1340 C CG1 . ILE A 1 223 ? 133.906 -4.102 187.578 1.00 12.72 ? 223 ILE A CG1 1 -ATOM 1341 C CG2 . ILE A 1 223 ? 132.050 -3.498 186.035 1.00 11.48 ? 223 ILE A CG2 1 -ATOM 1342 C CD1 . ILE A 1 223 ? 134.769 -4.672 186.474 1.00 20.02 ? 223 ILE A CD1 1 -ATOM 1343 N N . ALA A 1 224 ? 129.318 -2.981 188.832 1.00 21.30 ? 224 ALA A N 1 -ATOM 1344 C CA . ALA A 1 224 ? 127.866 -3.104 188.761 1.00 23.74 ? 224 ALA A CA 1 -ATOM 1345 C C . ALA A 1 224 ? 127.230 -2.249 187.650 1.00 24.36 ? 224 ALA A C 1 -ATOM 1346 O O . ALA A 1 224 ? 127.764 -1.212 187.264 1.00 23.97 ? 224 ALA A O 1 -ATOM 1347 C CB . ALA A 1 224 ? 127.255 -2.742 190.136 1.00 6.10 ? 224 ALA A CB 1 -ATOM 1348 N N . SER A 1 225 ? 126.100 -2.717 187.126 1.00 27.01 ? 225 SER A N 1 -ATOM 1349 C CA . SER A 1 225 ? 125.335 -2.012 186.091 1.00 24.83 ? 225 SER A CA 1 -ATOM 1350 C C . SER A 1 225 ? 123.888 -2.254 186.482 1.00 24.41 ? 225 SER A C 1 -ATOM 1351 O O . SER A 1 225 ? 123.450 -3.395 186.535 1.00 28.92 ? 225 SER A O 1 -ATOM 1352 C CB . SER A 1 225 ? 125.576 -2.613 184.707 1.00 25.48 ? 225 SER A CB 1 -ATOM 1353 O OG . SER A 1 225 ? 126.660 -1.985 184.055 1.00 37.68 ? 225 SER A OG 1 -ATOM 1354 N N . MET A 1 226 ? 123.138 -1.197 186.761 1.00 22.74 ? 226 MET A N 1 -ATOM 1355 C CA . MET A 1 226 ? 121.753 -1.380 187.173 1.00 21.18 ? 226 MET A CA 1 -ATOM 1356 C C . MET A 1 226 ? 120.825 -0.314 186.610 1.00 18.33 ? 226 MET A C 1 -ATOM 1357 O O . MET A 1 226 ? 121.268 0.637 185.975 1.00 20.24 ? 226 MET A O 1 -ATOM 1358 C CB . MET A 1 226 ? 121.677 -1.321 188.690 1.00 20.97 ? 226 MET A CB 1 -ATOM 1359 C CG . MET A 1 226 ? 122.024 0.059 189.204 1.00 21.67 ? 226 MET A CG 1 -ATOM 1360 S SD . MET A 1 226 ? 122.051 0.208 190.977 1.00 31.45 ? 226 MET A SD 1 -ATOM 1361 C CE . MET A 1 226 ? 123.473 -0.786 191.390 1.00 29.15 ? 226 MET A CE 1 -ATOM 1362 N N . VAL A 1 227 ? 119.531 -0.489 186.847 1.00 18.32 ? 227 VAL A N 1 -ATOM 1363 C CA . VAL A 1 227 ? 118.536 0.493 186.433 1.00 23.24 ? 227 VAL A CA 1 -ATOM 1364 C C . VAL A 1 227 ? 117.735 0.796 187.695 1.00 24.18 ? 227 VAL A C 1 -ATOM 1365 O O . VAL A 1 227 ? 117.399 -0.116 188.461 1.00 23.38 ? 227 VAL A O 1 -ATOM 1366 C CB . VAL A 1 227 ? 117.588 -0.042 185.337 1.00 20.23 ? 227 VAL A CB 1 -ATOM 1367 C CG1 . VAL A 1 227 ? 118.223 0.149 183.989 1.00 11.96 ? 227 VAL A CG1 1 -ATOM 1368 C CG2 . VAL A 1 227 ? 117.288 -1.509 185.567 1.00 24.15 ? 227 VAL A CG2 1 -ATOM 1369 N N . LEU A 1 228 ? 117.461 2.076 187.926 1.00 21.34 ? 228 LEU A N 1 -ATOM 1370 C CA . LEU A 1 228 ? 116.711 2.497 189.102 1.00 19.70 ? 228 LEU A CA 1 -ATOM 1371 C C . LEU A 1 228 ? 115.336 2.948 188.639 1.00 21.85 ? 228 LEU A C 1 -ATOM 1372 O O . LEU A 1 228 ? 115.183 3.335 187.490 1.00 23.70 ? 228 LEU A O 1 -ATOM 1373 C CB . LEU A 1 228 ? 117.474 3.609 189.805 1.00 16.08 ? 228 LEU A CB 1 -ATOM 1374 C CG . LEU A 1 228 ? 118.880 3.106 190.149 1.00 14.91 ? 228 LEU A CG 1 -ATOM 1375 C CD1 . LEU A 1 228 ? 119.862 4.264 190.258 1.00 10.31 ? 228 LEU A CD1 1 -ATOM 1376 C CD2 . LEU A 1 228 ? 118.808 2.321 191.453 1.00 18.57 ? 228 LEU A CD2 1 -ATOM 1377 N N . ARG A 1 229 ? 114.332 2.914 189.510 1.00 26.53 ? 229 ARG A N 1 -ATOM 1378 C CA . ARG A 1 229 ? 113.009 3.262 189.039 1.00 28.47 ? 229 ARG A CA 1 -ATOM 1379 C C . ARG A 1 229 ? 112.188 4.369 189.654 1.00 34.44 ? 229 ARG A C 1 -ATOM 1380 O O . ARG A 1 229 ? 112.019 5.423 189.037 1.00 51.95 ? 229 ARG A O 1 -ATOM 1381 C CB . ARG A 1 229 ? 112.139 2.010 188.978 1.00 37.51 ? 229 ARG A CB 1 -ATOM 1382 C CG . ARG A 1 229 ? 111.763 1.581 187.564 1.00 41.67 ? 229 ARG A CG 1 -ATOM 1383 C CD . ARG A 1 229 ? 110.414 0.860 187.533 1.00 55.13 ? 229 ARG A CD 1 -ATOM 1384 N NE . ARG A 1 229 ? 109.423 1.637 186.794 1.00 68.59 ? 229 ARG A NE 1 -ATOM 1385 C CZ . ARG A 1 229 ? 109.504 1.908 185.492 1.00 71.26 ? 229 ARG A CZ 1 -ATOM 1386 N NH1 . ARG A 1 229 ? 110.533 1.460 184.786 1.00 73.06 ? 229 ARG A NH1 1 -ATOM 1387 N NH2 . ARG A 1 229 ? 108.572 2.649 184.899 1.00 69.34 ? 229 ARG A NH2 1 -ATOM 1388 N N . ASP A 1 230 ? 111.653 4.177 190.846 1.00 23.86 ? 230 ASP A N 1 -ATOM 1389 C CA . ASP A 1 230 ? 110.793 5.239 191.345 1.00 22.09 ? 230 ASP A CA 1 -ATOM 1390 C C . ASP A 1 230 ? 111.422 6.175 192.349 1.00 20.63 ? 230 ASP A C 1 -ATOM 1391 O O . ASP A 1 230 ? 111.772 5.780 193.457 1.00 30.35 ? 230 ASP A O 1 -ATOM 1392 C CB . ASP A 1 230 ? 109.491 4.625 191.861 1.00 24.53 ? 230 ASP A CB 1 -ATOM 1393 C CG . ASP A 1 230 ? 108.743 3.874 190.765 1.00 26.84 ? 230 ASP A CG 1 -ATOM 1394 O OD1 . ASP A 1 230 ? 108.291 4.529 189.805 1.00 31.53 ? 230 ASP A OD1 1 -ATOM 1395 O OD2 . ASP A 1 230 ? 108.620 2.634 190.844 1.00 26.91 ? 230 ASP A OD2 1 -ATOM 1396 N N . PRO A 1 231 ? 111.563 7.452 191.969 1.00 17.08 ? 231 PRO A N 1 -ATOM 1397 C CA . PRO A 1 231 ? 112.162 8.488 192.816 1.00 16.90 ? 231 PRO A CA 1 -ATOM 1398 C C . PRO A 1 231 ? 111.736 8.454 194.272 1.00 17.60 ? 231 PRO A C 1 -ATOM 1399 O O . PRO A 1 231 ? 110.598 8.128 194.601 1.00 18.95 ? 231 PRO A O 1 -ATOM 1400 C CB . PRO A 1 231 ? 111.759 9.792 192.133 1.00 9.64 ? 231 PRO A CB 1 -ATOM 1401 C CG . PRO A 1 231 ? 111.624 9.423 190.707 1.00 15.19 ? 231 PRO A CG 1 -ATOM 1402 C CD . PRO A 1 231 ? 111.116 7.998 190.675 1.00 18.73 ? 231 PRO A CD 1 -ATOM 1403 N N . VAL A 1 232 ? 112.672 8.793 195.144 1.00 18.23 ? 232 VAL A N 1 -ATOM 1404 C CA . VAL A 1 232 ? 112.398 8.830 196.570 1.00 22.05 ? 232 VAL A CA 1 -ATOM 1405 C C . VAL A 1 232 ? 113.425 9.753 197.234 1.00 20.98 ? 232 VAL A C 1 -ATOM 1406 O O . VAL A 1 232 ? 114.556 9.866 196.770 1.00 20.08 ? 232 VAL A O 1 -ATOM 1407 C CB . VAL A 1 232 ? 112.467 7.404 197.174 1.00 14.43 ? 232 VAL A CB 1 -ATOM 1408 C CG1 . VAL A 1 232 ? 113.869 6.866 197.081 1.00 23.54 ? 232 VAL A CG1 1 -ATOM 1409 C CG2 . VAL A 1 232 ? 112.020 7.427 198.611 1.00 23.73 ? 232 VAL A CG2 1 -ATOM 1410 N N . ASP A 1 233 ? 113.022 10.448 198.290 1.00 21.28 ? 233 ASP A N 1 -ATOM 1411 C CA . ASP A 1 233 ? 113.954 11.326 198.987 1.00 24.52 ? 233 ASP A CA 1 -ATOM 1412 C C . ASP A 1 233 ? 115.047 10.428 199.586 1.00 26.36 ? 233 ASP A C 1 -ATOM 1413 O O . ASP A 1 233 ? 114.759 9.509 200.352 1.00 26.80 ? 233 ASP A O 1 -ATOM 1414 C CB . ASP A 1 233 ? 113.224 12.096 200.092 1.00 29.44 ? 233 ASP A CB 1 -ATOM 1415 C CG . ASP A 1 233 ? 114.116 13.098 200.795 1.00 32.44 ? 233 ASP A CG 1 -ATOM 1416 O OD1 . ASP A 1 233 ? 115.327 12.825 200.945 1.00 38.20 ? 233 ASP A OD1 1 -ATOM 1417 O OD2 . ASP A 1 233 ? 113.602 14.160 201.205 1.00 35.30 ? 233 ASP A OD2 1 -ATOM 1418 N N . PRO A 1 234 ? 116.319 10.699 199.256 1.00 24.46 ? 234 PRO A N 1 -ATOM 1419 C CA . PRO A 1 234 ? 117.453 9.911 199.752 1.00 20.84 ? 234 PRO A CA 1 -ATOM 1420 C C . PRO A 1 234 ? 117.425 9.672 201.256 1.00 22.42 ? 234 PRO A C 1 -ATOM 1421 O O . PRO A 1 234 ? 117.808 8.604 201.747 1.00 21.99 ? 234 PRO A O 1 -ATOM 1422 C CB . PRO A 1 234 ? 118.668 10.735 199.352 1.00 20.18 ? 234 PRO A CB 1 -ATOM 1423 C CG . PRO A 1 234 ? 118.215 11.574 198.224 1.00 20.87 ? 234 PRO A CG 1 -ATOM 1424 C CD . PRO A 1 234 ? 116.755 11.826 198.414 1.00 26.79 ? 234 PRO A CD 1 -ATOM 1425 N N . THR A 1 235 ? 116.969 10.678 201.987 1.00 20.04 ? 235 THR A N 1 -ATOM 1426 C CA . THR A 1 235 ? 116.922 10.591 203.432 1.00 17.80 ? 235 THR A CA 1 -ATOM 1427 C C . THR A 1 235 ? 115.787 9.734 203.959 1.00 20.34 ? 235 THR A C 1 -ATOM 1428 O O . THR A 1 235 ? 115.809 9.323 205.116 1.00 20.92 ? 235 THR A O 1 -ATOM 1429 C CB . THR A 1 235 ? 116.846 11.998 204.043 1.00 10.50 ? 235 THR A CB 1 -ATOM 1430 O OG1 . THR A 1 235 ? 115.538 12.552 203.856 1.00 17.92 ? 235 THR A OG1 1 -ATOM 1431 C CG2 . THR A 1 235 ? 117.843 12.893 203.361 1.00 11.68 ? 235 THR A CG2 1 -ATOM 1432 N N . LEU A 1 236 ? 114.806 9.450 203.110 1.00 21.48 ? 236 LEU A N 1 -ATOM 1433 C CA . LEU A 1 236 ? 113.662 8.648 203.526 1.00 23.14 ? 236 LEU A CA 1 -ATOM 1434 C C . LEU A 1 236 ? 113.742 7.211 203.039 1.00 22.36 ? 236 LEU A C 1 -ATOM 1435 O O . LEU A 1 236 ? 112.845 6.411 203.293 1.00 25.55 ? 236 LEU A O 1 -ATOM 1436 C CB . LEU A 1 236 ? 112.369 9.284 203.014 1.00 22.13 ? 236 LEU A CB 1 -ATOM 1437 C CG . LEU A 1 236 ? 112.185 10.760 203.360 1.00 19.15 ? 236 LEU A CG 1 -ATOM 1438 C CD1 . LEU A 1 236 ? 110.772 11.197 203.021 1.00 23.52 ? 236 LEU A CD1 1 -ATOM 1439 C CD2 . LEU A 1 236 ? 112.472 10.974 204.835 1.00 14.31 ? 236 LEU A CD2 1 -ATOM 1440 N N . ASN A 1 237 ? 114.824 6.880 202.348 1.00 22.58 ? 237 ASN A N 1 -ATOM 1441 C CA . ASN A 1 237 ? 114.985 5.539 201.815 1.00 23.69 ? 237 ASN A CA 1 -ATOM 1442 C C . ASN A 1 237 ? 115.570 4.533 202.799 1.00 26.32 ? 237 ASN A C 1 -ATOM 1443 O O . ASN A 1 237 ? 116.705 4.660 203.254 1.00 25.37 ? 237 ASN A O 1 -ATOM 1444 C CB . ASN A 1 237 ? 115.833 5.576 200.550 1.00 20.07 ? 237 ASN A CB 1 -ATOM 1445 C CG . ASN A 1 237 ? 115.651 4.347 199.713 1.00 19.31 ? 237 ASN A CG 1 -ATOM 1446 O OD1 . ASN A 1 237 ? 115.416 3.264 200.246 1.00 21.14 ? 237 ASN A OD1 1 -ATOM 1447 N ND2 . ASN A 1 237 ? 115.755 4.494 198.396 1.00 17.95 ? 237 ASN A ND2 1 -ATOM 1448 N N . THR A 1 238 ? 114.774 3.518 203.104 1.00 32.81 ? 238 THR A N 1 -ATOM 1449 C CA . THR A 1 238 ? 115.166 2.467 204.031 1.00 31.26 ? 238 THR A CA 1 -ATOM 1450 C C . THR A 1 238 ? 114.943 1.111 203.368 1.00 34.08 ? 238 THR A C 1 -ATOM 1451 O O . THR A 1 238 ? 114.243 1.090 202.326 1.00 24.12 ? 238 THR A O 1 -ATOM 1452 C CB . THR A 1 238 ? 114.324 2.545 205.303 1.00 27.00 ? 238 THR A CB 1 -ATOM 1453 O OG1 . THR A 1 238 ? 114.499 3.832 205.898 1.00 22.02 ? 238 THR A OG1 1 -ATOM 1454 C CG2 . THR A 1 238 ? 114.735 1.475 206.283 1.00 32.51 ? 238 THR A CG2 1 -ATOM 1455 O OXT . THR A 1 238 ? 115.472 0.101 203.895 1.00 35.14 ? 238 THR A OXT 1 -ATOM 1456 N N . LEU B 1 50 ? 117.728 -23.011 176.527 1.00 84.13 ? 50 LEU B N 1 -ATOM 1457 C CA . LEU B 1 50 ? 119.028 -23.581 176.043 1.00 87.76 ? 50 LEU B CA 1 -ATOM 1458 C C . LEU B 1 50 ? 120.064 -23.767 177.150 1.00 88.62 ? 50 LEU B C 1 -ATOM 1459 O O . LEU B 1 50 ? 119.974 -24.713 177.937 1.00 88.89 ? 50 LEU B O 1 -ATOM 1460 C CB . LEU B 1 50 ? 119.635 -22.689 174.950 1.00 85.71 ? 50 LEU B CB 1 -ATOM 1461 C CG . LEU B 1 50 ? 118.856 -22.554 173.644 1.00 86.35 ? 50 LEU B CG 1 -ATOM 1462 C CD1 . LEU B 1 50 ? 119.626 -21.618 172.714 1.00 81.20 ? 50 LEU B CD1 1 -ATOM 1463 C CD2 . LEU B 1 50 ? 118.659 -23.935 173.006 1.00 78.92 ? 50 LEU B CD2 1 -ATOM 1464 N N . SER B 1 51 ? 121.052 -22.869 177.192 1.00 90.35 ? 51 SER B N 1 -ATOM 1465 C CA . SER B 1 51 ? 122.117 -22.935 178.192 1.00 93.12 ? 51 SER B CA 1 -ATOM 1466 C C . SER B 1 51 ? 122.442 -21.607 178.889 1.00 93.11 ? 51 SER B C 1 -ATOM 1467 O O . SER B 1 51 ? 121.770 -20.593 178.678 1.00 92.19 ? 51 SER B O 1 -ATOM 1468 C CB . SER B 1 51 ? 123.394 -23.490 177.552 1.00 94.08 ? 51 SER B CB 1 -ATOM 1469 O OG . SER B 1 51 ? 123.879 -22.628 176.533 1.00 93.95 ? 51 SER B OG 1 -ATOM 1470 N N . SER B 1 52 ? 123.500 -21.653 179.703 1.00 92.94 ? 52 SER B N 1 -ATOM 1471 C CA . SER B 1 52 ? 124.024 -20.540 180.503 1.00 89.54 ? 52 SER B CA 1 -ATOM 1472 C C . SER B 1 52 ? 123.322 -20.484 181.846 1.00 85.98 ? 52 SER B C 1 -ATOM 1473 O O . SER B 1 52 ? 122.545 -19.569 182.143 1.00 84.84 ? 52 SER B O 1 -ATOM 1474 C CB . SER B 1 52 ? 123.907 -19.197 179.773 1.00 91.67 ? 52 SER B CB 1 -ATOM 1475 O OG . SER B 1 52 ? 125.201 -18.698 179.470 1.00 87.17 ? 52 SER B OG 1 -ATOM 1476 N N . ASN B 1 53 ? 123.615 -21.500 182.650 1.00 83.32 ? 53 ASN B N 1 -ATOM 1477 C CA . ASN B 1 53 ? 123.043 -21.651 183.974 1.00 77.29 ? 53 ASN B CA 1 -ATOM 1478 C C . ASN B 1 53 ? 121.547 -21.819 183.869 1.00 69.55 ? 53 ASN B C 1 -ATOM 1479 O O . ASN B 1 53 ? 120.822 -21.079 184.505 1.00 74.09 ? 53 ASN B O 1 -ATOM 1480 C CB . ASN B 1 53 ? 123.354 -20.431 184.851 1.00 80.05 ? 53 ASN B CB 1 -ATOM 1481 C CG . ASN B 1 53 ? 124.798 -19.997 184.745 1.00 87.07 ? 53 ASN B CG 1 -ATOM 1482 O OD1 . ASN B 1 53 ? 125.699 -20.826 184.566 1.00 92.37 ? 53 ASN B OD1 1 -ATOM 1483 N ND2 . ASN B 1 53 ? 125.032 -18.688 184.847 1.00 87.35 ? 53 ASN B ND2 1 -ATOM 1484 N N . THR B 1 54 ? 121.079 -22.766 183.059 1.00 57.06 ? 54 THR B N 1 -ATOM 1485 C CA . THR B 1 54 ? 119.639 -23.002 182.925 1.00 50.34 ? 54 THR B CA 1 -ATOM 1486 C C . THR B 1 54 ? 119.453 -24.395 182.336 1.00 47.62 ? 54 THR B C 1 -ATOM 1487 O O . THR B 1 54 ? 119.752 -24.616 181.171 1.00 52.58 ? 54 THR B O 1 -ATOM 1488 C CB . THR B 1 54 ? 118.929 -21.959 181.975 1.00 51.00 ? 54 THR B CB 1 -ATOM 1489 O OG1 . THR B 1 54 ? 118.648 -20.747 182.687 1.00 49.27 ? 54 THR B OG1 1 -ATOM 1490 C CG2 . THR B 1 54 ? 117.596 -22.507 181.473 1.00 49.54 ? 54 THR B CG2 1 -ATOM 1491 N N . TRP B 1 55 ? 118.975 -25.341 183.136 1.00 42.34 ? 55 TRP B N 1 -ATOM 1492 C CA . TRP B 1 55 ? 118.759 -26.694 182.642 1.00 42.12 ? 55 TRP B CA 1 -ATOM 1493 C C . TRP B 1 55 ? 117.271 -27.069 182.672 1.00 41.79 ? 55 TRP B C 1 -ATOM 1494 O O . TRP B 1 55 ? 116.666 -27.118 183.747 1.00 40.40 ? 55 TRP B O 1 -ATOM 1495 C CB . TRP B 1 55 ? 119.561 -27.695 183.488 1.00 47.49 ? 55 TRP B CB 1 -ATOM 1496 C CG . TRP B 1 55 ? 119.499 -29.131 182.980 1.00 58.08 ? 55 TRP B CG 1 -ATOM 1497 C CD1 . TRP B 1 55 ? 119.646 -29.544 181.683 1.00 59.93 ? 55 TRP B CD1 1 -ATOM 1498 C CD2 . TRP B 1 55 ? 119.235 -30.323 183.747 1.00 55.93 ? 55 TRP B CD2 1 -ATOM 1499 N NE1 . TRP B 1 55 ? 119.486 -30.906 181.597 1.00 62.10 ? 55 TRP B NE1 1 -ATOM 1500 C CE2 . TRP B 1 55 ? 119.230 -31.406 182.837 1.00 53.49 ? 55 TRP B CE2 1 -ATOM 1501 C CE3 . TRP B 1 55 ? 118.995 -30.569 185.101 1.00 54.99 ? 55 TRP B CE3 1 -ATOM 1502 C CZ2 . TRP B 1 55 ? 119.004 -32.726 183.252 1.00 50.84 ? 55 TRP B CZ2 1 -ATOM 1503 C CZ3 . TRP B 1 55 ? 118.771 -31.879 185.507 1.00 55.53 ? 55 TRP B CZ3 1 -ATOM 1504 C CH2 . TRP B 1 55 ? 118.773 -32.936 184.585 1.00 51.19 ? 55 TRP B CH2 1 -ATOM 1505 N N . PRO B 1 56 ? 116.657 -27.323 181.492 1.00 36.99 ? 56 PRO B N 1 -ATOM 1506 C CA . PRO B 1 56 ? 115.230 -27.701 181.400 1.00 33.43 ? 56 PRO B CA 1 -ATOM 1507 C C . PRO B 1 56 ? 115.009 -29.147 181.833 1.00 32.83 ? 56 PRO B C 1 -ATOM 1508 O O . PRO B 1 56 ? 115.860 -30.011 181.587 1.00 39.91 ? 56 PRO B O 1 -ATOM 1509 C CB . PRO B 1 56 ? 114.868 -27.480 179.928 1.00 19.86 ? 56 PRO B CB 1 -ATOM 1510 C CG . PRO B 1 56 ? 116.107 -26.861 179.304 1.00 37.72 ? 56 PRO B CG 1 -ATOM 1511 C CD . PRO B 1 56 ? 117.278 -27.240 180.165 1.00 28.34 ? 56 PRO B CD 1 -ATOM 1512 N N . LEU B 1 57 ? 113.867 -29.417 182.465 1.00 27.32 ? 57 LEU B N 1 -ATOM 1513 C CA . LEU B 1 57 ? 113.599 -30.759 182.972 1.00 23.64 ? 57 LEU B CA 1 -ATOM 1514 C C . LEU B 1 57 ? 112.137 -31.187 182.964 1.00 23.87 ? 57 LEU B C 1 -ATOM 1515 O O . LEU B 1 57 ? 111.273 -30.480 183.483 1.00 28.95 ? 57 LEU B O 1 -ATOM 1516 C CB . LEU B 1 57 ? 114.150 -30.859 184.396 1.00 20.41 ? 57 LEU B CB 1 -ATOM 1517 C CG . LEU B 1 57 ? 113.868 -32.107 185.226 1.00 23.95 ? 57 LEU B CG 1 -ATOM 1518 C CD1 . LEU B 1 57 ? 114.684 -33.272 184.707 1.00 23.83 ? 57 LEU B CD1 1 -ATOM 1519 C CD2 . LEU B 1 57 ? 114.226 -31.830 186.670 1.00 22.55 ? 57 LEU B CD2 1 -ATOM 1520 N N . HIS B 1 58 ? 111.869 -32.351 182.376 1.00 21.83 ? 58 HIS B N 1 -ATOM 1521 C CA . HIS B 1 58 ? 110.513 -32.899 182.307 1.00 23.13 ? 58 HIS B CA 1 -ATOM 1522 C C . HIS B 1 58 ? 110.504 -34.197 183.091 1.00 21.65 ? 58 HIS B C 1 -ATOM 1523 O O . HIS B 1 58 ? 111.191 -35.141 182.734 1.00 26.90 ? 58 HIS B O 1 -ATOM 1524 C CB . HIS B 1 58 ? 110.110 -33.198 180.863 1.00 22.22 ? 58 HIS B CB 1 -ATOM 1525 C CG . HIS B 1 58 ? 110.099 -31.996 179.967 1.00 42.95 ? 58 HIS B CG 1 -ATOM 1526 N ND1 . HIS B 1 58 ? 109.980 -32.094 178.597 1.00 52.00 ? 58 HIS B ND1 1 -ATOM 1527 C CD2 . HIS B 1 58 ? 110.189 -30.673 180.242 1.00 48.71 ? 58 HIS B CD2 1 -ATOM 1528 C CE1 . HIS B 1 58 ? 109.995 -30.883 178.067 1.00 51.52 ? 58 HIS B CE1 1 -ATOM 1529 N NE2 . HIS B 1 58 ? 110.122 -30.003 179.043 1.00 48.63 ? 58 HIS B NE2 1 -ATOM 1530 N N . SER B 1 59 ? 109.727 -34.259 184.160 1.00 24.03 ? 59 SER B N 1 -ATOM 1531 C CA . SER B 1 59 ? 109.690 -35.476 184.950 1.00 23.06 ? 59 SER B CA 1 -ATOM 1532 C C . SER B 1 59 ? 108.291 -35.954 185.252 1.00 21.14 ? 59 SER B C 1 -ATOM 1533 O O . SER B 1 59 ? 107.311 -35.230 185.090 1.00 22.84 ? 59 SER B O 1 -ATOM 1534 C CB . SER B 1 59 ? 110.434 -35.274 186.267 1.00 26.15 ? 59 SER B CB 1 -ATOM 1535 O OG . SER B 1 59 ? 111.794 -34.973 186.029 1.00 41.46 ? 59 SER B OG 1 -ATOM 1536 N N . VAL B 1 60 ? 108.221 -37.199 185.694 1.00 19.57 ? 60 VAL B N 1 -ATOM 1537 C CA . VAL B 1 60 ? 106.975 -37.832 186.071 1.00 17.29 ? 60 VAL B CA 1 -ATOM 1538 C C . VAL B 1 60 ? 107.294 -38.551 187.362 1.00 21.04 ? 60 VAL B C 1 -ATOM 1539 O O . VAL B 1 60 ? 108.266 -39.299 187.440 1.00 29.15 ? 60 VAL B O 1 -ATOM 1540 C CB . VAL B 1 60 ? 106.524 -38.868 185.037 1.00 10.18 ? 60 VAL B CB 1 -ATOM 1541 C CG1 . VAL B 1 60 ? 105.474 -39.777 185.646 1.00 7.22 ? 60 VAL B CG1 1 -ATOM 1542 C CG2 . VAL B 1 60 ? 105.969 -38.167 183.811 1.00 16.22 ? 60 VAL B CG2 1 -ATOM 1543 N N . GLU B 1 61 ? 106.492 -38.325 188.386 1.00 20.35 ? 61 GLU B N 1 -ATOM 1544 C CA . GLU B 1 61 ? 106.751 -38.990 189.643 1.00 22.18 ? 61 GLU B CA 1 -ATOM 1545 C C . GLU B 1 61 ? 105.476 -39.181 190.428 1.00 20.53 ? 61 GLU B C 1 -ATOM 1546 O O . GLU B 1 61 ? 104.509 -38.440 190.266 1.00 19.05 ? 61 GLU B O 1 -ATOM 1547 C CB . GLU B 1 61 ? 107.750 -38.181 190.473 1.00 24.76 ? 61 GLU B CB 1 -ATOM 1548 C CG . GLU B 1 61 ? 108.339 -38.947 191.647 1.00 32.21 ? 61 GLU B CG 1 -ATOM 1549 C CD . GLU B 1 61 ? 109.687 -38.403 192.091 1.00 39.59 ? 61 GLU B CD 1 -ATOM 1550 O OE1 . GLU B 1 61 ? 110.284 -37.593 191.341 1.00 39.74 ? 61 GLU B OE1 1 -ATOM 1551 O OE2 . GLU B 1 61 ? 110.148 -38.790 193.190 1.00 33.24 ? 61 GLU B OE2 1 -ATOM 1552 N N . PHE B 1 62 ? 105.476 -40.205 191.265 1.00 20.67 ? 62 PHE B N 1 -ATOM 1553 C CA . PHE B 1 62 ? 104.344 -40.481 192.118 1.00 18.57 ? 62 PHE B CA 1 -ATOM 1554 C C . PHE B 1 62 ? 104.351 -39.321 193.105 1.00 20.80 ? 62 PHE B C 1 -ATOM 1555 O O . PHE B 1 62 ? 105.401 -38.971 193.645 1.00 20.90 ? 62 PHE B O 1 -ATOM 1556 C CB . PHE B 1 62 ? 104.570 -41.801 192.843 1.00 17.43 ? 62 PHE B CB 1 -ATOM 1557 C CG . PHE B 1 62 ? 103.727 -41.977 194.064 1.00 19.16 ? 62 PHE B CG 1 -ATOM 1558 C CD1 . PHE B 1 62 ? 102.398 -42.362 193.955 1.00 22.73 ? 62 PHE B CD1 1 -ATOM 1559 C CD2 . PHE B 1 62 ? 104.275 -41.815 195.327 1.00 16.85 ? 62 PHE B CD2 1 -ATOM 1560 C CE1 . PHE B 1 62 ? 101.630 -42.596 195.090 1.00 19.67 ? 62 PHE B CE1 1 -ATOM 1561 C CE2 . PHE B 1 62 ? 103.519 -42.046 196.463 1.00 14.02 ? 62 PHE B CE2 1 -ATOM 1562 C CZ . PHE B 1 62 ? 102.193 -42.437 196.344 1.00 16.82 ? 62 PHE B CZ 1 -ATOM 1563 N N . LEU B 1 63 ? 103.198 -38.703 193.321 1.00 21.20 ? 63 LEU B N 1 -ATOM 1564 C CA . LEU B 1 63 ? 103.130 -37.590 194.250 1.00 20.19 ? 63 LEU B CA 1 -ATOM 1565 C C . LEU B 1 63 ? 102.685 -38.081 195.617 1.00 21.74 ? 63 LEU B C 1 -ATOM 1566 O O . LEU B 1 63 ? 103.358 -37.854 196.621 1.00 26.59 ? 63 LEU B O 1 -ATOM 1567 C CB . LEU B 1 63 ? 102.157 -36.527 193.744 1.00 17.76 ? 63 LEU B CB 1 -ATOM 1568 C CG . LEU B 1 63 ? 101.801 -35.442 194.765 1.00 19.30 ? 63 LEU B CG 1 -ATOM 1569 C CD1 . LEU B 1 63 ? 103.056 -34.687 195.166 1.00 18.55 ? 63 LEU B CD1 1 -ATOM 1570 C CD2 . LEU B 1 63 ? 100.776 -34.491 194.173 1.00 19.23 ? 63 LEU B CD2 1 -ATOM 1571 N N . ALA B 1 64 ? 101.551 -38.767 195.649 1.00 23.12 ? 64 ALA B N 1 -ATOM 1572 C CA . ALA B 1 64 ? 101.019 -39.275 196.901 1.00 23.07 ? 64 ALA B CA 1 -ATOM 1573 C C . ALA B 1 64 ? 99.785 -40.126 196.659 1.00 24.19 ? 64 ALA B C 1 -ATOM 1574 O O . ALA B 1 64 ? 99.240 -40.161 195.555 1.00 26.65 ? 64 ALA B O 1 -ATOM 1575 C CB . ALA B 1 64 ? 100.663 -38.113 197.809 1.00 21.56 ? 64 ALA B CB 1 -ATOM 1576 N N . ASP B 1 65 ? 99.354 -40.815 197.707 1.00 22.46 ? 65 ASP B N 1 -ATOM 1577 C CA . ASP B 1 65 ? 98.164 -41.647 197.646 1.00 21.62 ? 65 ASP B CA 1 -ATOM 1578 C C . ASP B 1 65 ? 96.968 -40.731 197.858 1.00 22.85 ? 65 ASP B C 1 -ATOM 1579 O O . ASP B 1 65 ? 97.031 -39.806 198.669 1.00 29.37 ? 65 ASP B O 1 -ATOM 1580 C CB . ASP B 1 65 ? 98.177 -42.678 198.775 1.00 21.37 ? 65 ASP B CB 1 -ATOM 1581 C CG . ASP B 1 65 ? 98.839 -43.971 198.380 1.00 27.11 ? 65 ASP B CG 1 -ATOM 1582 O OD1 . ASP B 1 65 ? 99.360 -44.061 197.247 1.00 37.38 ? 65 ASP B OD1 1 -ATOM 1583 O OD2 . ASP B 1 65 ? 98.838 -44.902 199.209 1.00 32.39 ? 65 ASP B OD2 1 -ATOM 1584 N N . PHE B 1 66 ? 95.885 -40.961 197.130 1.00 25.27 ? 66 PHE B N 1 -ATOM 1585 C CA . PHE B 1 66 ? 94.697 -40.151 197.344 1.00 23.10 ? 66 PHE B CA 1 -ATOM 1586 C C . PHE B 1 66 ? 94.087 -40.790 198.587 1.00 22.30 ? 66 PHE B C 1 -ATOM 1587 O O . PHE B 1 66 ? 93.631 -41.934 198.539 1.00 17.61 ? 66 PHE B O 1 -ATOM 1588 C CB . PHE B 1 66 ? 93.736 -40.264 196.161 1.00 21.43 ? 66 PHE B CB 1 -ATOM 1589 C CG . PHE B 1 66 ? 92.357 -39.749 196.453 1.00 22.56 ? 66 PHE B CG 1 -ATOM 1590 C CD1 . PHE B 1 66 ? 92.176 -38.614 197.234 1.00 24.52 ? 66 PHE B CD1 1 -ATOM 1591 C CD2 . PHE B 1 66 ? 91.234 -40.406 195.961 1.00 23.89 ? 66 PHE B CD2 1 -ATOM 1592 C CE1 . PHE B 1 66 ? 90.899 -38.139 197.522 1.00 24.27 ? 66 PHE B CE1 1 -ATOM 1593 C CE2 . PHE B 1 66 ? 89.952 -39.936 196.246 1.00 24.25 ? 66 PHE B CE2 1 -ATOM 1594 C CZ . PHE B 1 66 ? 89.788 -38.801 197.028 1.00 23.57 ? 66 PHE B CZ 1 -ATOM 1595 N N . LYS B 1 67 ? 94.110 -40.073 199.706 1.00 23.05 ? 67 LYS B N 1 -ATOM 1596 C CA . LYS B 1 67 ? 93.576 -40.614 200.952 1.00 24.12 ? 67 LYS B CA 1 -ATOM 1597 C C . LYS B 1 67 ? 92.213 -40.041 201.296 1.00 23.12 ? 67 LYS B C 1 -ATOM 1598 O O . LYS B 1 67 ? 92.017 -38.832 201.265 1.00 28.10 ? 67 LYS B O 1 -ATOM 1599 C CB . LYS B 1 67 ? 94.541 -40.342 202.109 1.00 24.87 ? 67 LYS B CB 1 -ATOM 1600 C CG . LYS B 1 67 ? 95.898 -41.013 201.974 1.00 29.39 ? 67 LYS B CG 1 -ATOM 1601 C CD . LYS B 1 67 ? 95.878 -42.431 202.514 1.00 37.73 ? 67 LYS B CD 1 -ATOM 1602 C CE . LYS B 1 67 ? 97.082 -43.216 201.990 1.00 50.70 ? 67 LYS B CE 1 -ATOM 1603 N NZ . LYS B 1 67 ? 97.314 -44.517 202.698 1.00 53.81 ? 67 LYS B NZ 1 -ATOM 1604 N N . ARG B 1 68 ? 91.273 -40.917 201.625 1.00 22.79 ? 68 ARG B N 1 -ATOM 1605 C CA . ARG B 1 68 ? 89.928 -40.495 201.985 1.00 20.68 ? 68 ARG B CA 1 -ATOM 1606 C C . ARG B 1 68 ? 89.731 -40.718 203.472 1.00 24.76 ? 68 ARG B C 1 -ATOM 1607 O O . ARG B 1 68 ? 89.913 -41.831 203.971 1.00 24.07 ? 68 ARG B O 1 -ATOM 1608 C CB . ARG B 1 68 ? 88.894 -41.297 201.203 1.00 19.57 ? 68 ARG B CB 1 -ATOM 1609 C CG . ARG B 1 68 ? 89.114 -41.258 199.712 1.00 18.87 ? 68 ARG B CG 1 -ATOM 1610 C CD . ARG B 1 68 ? 87.845 -41.580 198.973 1.00 21.44 ? 68 ARG B CD 1 -ATOM 1611 N NE . ARG B 1 68 ? 87.382 -42.943 199.213 1.00 20.81 ? 68 ARG B NE 1 -ATOM 1612 C CZ . ARG B 1 68 ? 86.229 -43.408 198.747 1.00 26.18 ? 68 ARG B CZ 1 -ATOM 1613 N NH1 . ARG B 1 68 ? 85.448 -42.613 198.027 1.00 29.26 ? 68 ARG B NH1 1 -ATOM 1614 N NH2 . ARG B 1 68 ? 85.856 -44.653 198.992 1.00 25.57 ? 68 ARG B NH2 1 -ATOM 1615 N N . SER B 1 69 ? 89.369 -39.652 204.179 1.00 25.86 ? 69 SER B N 1 -ATOM 1616 C CA . SER B 1 69 ? 89.152 -39.739 205.614 1.00 27.59 ? 69 SER B CA 1 -ATOM 1617 C C . SER B 1 69 ? 87.712 -40.090 205.903 1.00 32.43 ? 69 SER B C 1 -ATOM 1618 O O . SER B 1 69 ? 86.802 -39.670 205.190 1.00 35.48 ? 69 SER B O 1 -ATOM 1619 C CB . SER B 1 69 ? 89.483 -38.412 206.286 1.00 27.69 ? 69 SER B CB 1 -ATOM 1620 O OG . SER B 1 69 ? 89.353 -38.524 207.691 1.00 26.58 ? 69 SER B OG 1 -ATOM 1621 N N . SER B 1 70 ? 87.501 -40.861 206.957 1.00 34.46 ? 70 SER B N 1 -ATOM 1622 C CA . SER B 1 70 ? 86.151 -41.249 207.328 1.00 37.04 ? 70 SER B CA 1 -ATOM 1623 C C . SER B 1 70 ? 85.611 -40.267 208.350 1.00 32.64 ? 70 SER B C 1 -ATOM 1624 O O . SER B 1 70 ? 84.474 -40.381 208.789 1.00 32.62 ? 70 SER B O 1 -ATOM 1625 C CB . SER B 1 70 ? 86.164 -42.648 207.922 1.00 44.42 ? 70 SER B CB 1 -ATOM 1626 O OG . SER B 1 70 ? 87.491 -43.008 208.265 1.00 65.56 ? 70 SER B OG 1 -ATOM 1627 N N . THR B 1 71 ? 86.434 -39.299 208.726 1.00 31.37 ? 71 THR B N 1 -ATOM 1628 C CA . THR B 1 71 ? 86.021 -38.315 209.711 1.00 30.35 ? 71 THR B CA 1 -ATOM 1629 C C . THR B 1 71 ? 86.166 -36.874 209.230 1.00 31.89 ? 71 THR B C 1 -ATOM 1630 O O . THR B 1 71 ? 85.254 -36.069 209.407 1.00 38.22 ? 71 THR B O 1 -ATOM 1631 C CB . THR B 1 71 ? 86.807 -38.489 211.027 1.00 24.88 ? 71 THR B CB 1 -ATOM 1632 O OG1 . THR B 1 71 ? 88.205 -38.608 210.747 1.00 30.09 ? 71 THR B OG1 1 -ATOM 1633 C CG2 . THR B 1 71 ? 86.351 -39.738 211.743 1.00 23.53 ? 71 THR B CG2 1 -ATOM 1634 N N . SER B 1 72 ? 87.296 -36.548 208.612 1.00 27.59 ? 72 SER B N 1 -ATOM 1635 C CA . SER B 1 72 ? 87.519 -35.186 208.139 1.00 24.97 ? 72 SER B CA 1 -ATOM 1636 C C . SER B 1 72 ? 87.033 -34.919 206.719 1.00 24.93 ? 72 SER B C 1 -ATOM 1637 O O . SER B 1 72 ? 87.215 -35.744 205.826 1.00 29.44 ? 72 SER B O 1 -ATOM 1638 C CB . SER B 1 72 ? 89.000 -34.841 208.226 1.00 24.46 ? 72 SER B CB 1 -ATOM 1639 O OG . SER B 1 72 ? 89.255 -33.609 207.579 1.00 30.26 ? 72 SER B OG 1 -ATOM 1640 N N . ALA B 1 73 ? 86.426 -33.754 206.516 1.00 20.95 ? 73 ALA B N 1 -ATOM 1641 C CA . ALA B 1 73 ? 85.923 -33.366 205.199 1.00 19.24 ? 73 ALA B CA 1 -ATOM 1642 C C . ALA B 1 73 ? 86.897 -32.409 204.542 1.00 21.63 ? 73 ALA B C 1 -ATOM 1643 O O . ALA B 1 73 ? 86.679 -31.958 203.417 1.00 22.52 ? 73 ALA B O 1 -ATOM 1644 C CB . ALA B 1 73 ? 84.575 -32.694 205.330 1.00 20.80 ? 73 ALA B CB 1 -ATOM 1645 N N . ASP B 1 74 ? 87.969 -32.101 205.262 1.00 23.69 ? 74 ASP B N 1 -ATOM 1646 C CA . ASP B 1 74 ? 88.989 -31.184 204.783 1.00 23.28 ? 74 ASP B CA 1 -ATOM 1647 C C . ASP B 1 74 ? 89.775 -31.770 203.636 1.00 22.49 ? 74 ASP B C 1 -ATOM 1648 O O . ASP B 1 74 ? 89.935 -32.988 203.535 1.00 26.44 ? 74 ASP B O 1 -ATOM 1649 C CB . ASP B 1 74 ? 89.947 -30.840 205.914 1.00 28.20 ? 74 ASP B CB 1 -ATOM 1650 C CG . ASP B 1 74 ? 89.412 -29.757 206.804 1.00 39.52 ? 74 ASP B CG 1 -ATOM 1651 O OD1 . ASP B 1 74 ? 89.140 -28.654 206.285 1.00 50.56 ? 74 ASP B OD1 1 -ATOM 1652 O OD2 . ASP B 1 74 ? 89.259 -30.010 208.017 1.00 48.75 ? 74 ASP B OD2 1 -ATOM 1653 N N . ALA B 1 75 ? 90.266 -30.899 202.766 1.00 17.75 ? 75 ALA B N 1 -ATOM 1654 C CA . ALA B 1 75 ? 91.064 -31.351 201.641 1.00 16.43 ? 75 ALA B CA 1 -ATOM 1655 C C . ALA B 1 75 ? 92.490 -31.529 202.142 1.00 17.39 ? 75 ALA B C 1 -ATOM 1656 O O . ALA B 1 75 ? 92.866 -30.983 203.183 1.00 18.55 ? 75 ALA B O 1 -ATOM 1657 C CB . ALA B 1 75 ? 91.029 -30.325 200.520 1.00 6.83 ? 75 ALA B CB 1 -ATOM 1658 N N . THR B 1 76 ? 93.273 -32.322 201.423 1.00 15.85 ? 76 THR B N 1 -ATOM 1659 C CA . THR B 1 76 ? 94.665 -32.516 201.782 1.00 15.21 ? 76 THR B CA 1 -ATOM 1660 C C . THR B 1 76 ? 95.412 -31.664 200.774 1.00 20.80 ? 76 THR B C 1 -ATOM 1661 O O . THR B 1 76 ? 95.120 -31.713 199.578 1.00 23.31 ? 76 THR B O 1 -ATOM 1662 C CB . THR B 1 76 ? 95.107 -33.969 201.622 1.00 11.64 ? 76 THR B CB 1 -ATOM 1663 O OG1 . THR B 1 76 ? 94.500 -34.768 202.640 1.00 12.97 ? 76 THR B OG1 1 -ATOM 1664 C CG2 . THR B 1 76 ? 96.615 -34.075 201.746 1.00 8.76 ? 76 THR B CG2 1 -ATOM 1665 N N . THR B 1 77 ? 96.359 -30.869 201.249 1.00 21.27 ? 77 THR B N 1 -ATOM 1666 C CA . THR B 1 77 ? 97.105 -30.007 200.350 1.00 20.96 ? 77 THR B CA 1 -ATOM 1667 C C . THR B 1 77 ? 98.522 -30.510 200.126 1.00 19.78 ? 77 THR B C 1 -ATOM 1668 O O . THR B 1 77 ? 99.157 -31.054 201.025 1.00 22.42 ? 77 THR B O 1 -ATOM 1669 C CB . THR B 1 77 ? 97.154 -28.585 200.895 1.00 19.38 ? 77 THR B CB 1 -ATOM 1670 O OG1 . THR B 1 77 ? 97.651 -28.612 202.236 1.00 28.64 ? 77 THR B OG1 1 -ATOM 1671 C CG2 . THR B 1 77 ? 95.767 -27.980 200.905 1.00 19.76 ? 77 THR B CG2 1 -ATOM 1672 N N . TYR B 1 78 ? 99.012 -30.326 198.911 1.00 19.20 ? 78 TYR B N 1 -ATOM 1673 C CA . TYR B 1 78 ? 100.352 -30.754 198.564 1.00 17.63 ? 78 TYR B CA 1 -ATOM 1674 C C . TYR B 1 78 ? 101.094 -29.542 198.019 1.00 18.42 ? 78 TYR B C 1 -ATOM 1675 O O . TYR B 1 78 ? 100.615 -28.876 197.100 1.00 23.32 ? 78 TYR B O 1 -ATOM 1676 C CB . TYR B 1 78 ? 100.277 -31.873 197.523 1.00 18.62 ? 78 TYR B CB 1 -ATOM 1677 C CG . TYR B 1 78 ? 99.509 -33.084 198.018 1.00 26.72 ? 78 TYR B CG 1 -ATOM 1678 C CD1 . TYR B 1 78 ? 100.138 -34.066 198.779 1.00 25.76 ? 78 TYR B CD1 1 -ATOM 1679 C CD2 . TYR B 1 78 ? 98.146 -33.233 197.752 1.00 26.07 ? 78 TYR B CD2 1 -ATOM 1680 C CE1 . TYR B 1 78 ? 99.435 -35.165 199.269 1.00 28.57 ? 78 TYR B CE1 1 -ATOM 1681 C CE2 . TYR B 1 78 ? 97.429 -34.332 198.240 1.00 26.00 ? 78 TYR B CE2 1 -ATOM 1682 C CZ . TYR B 1 78 ? 98.084 -35.295 198.999 1.00 28.63 ? 78 TYR B CZ 1 -ATOM 1683 O OH . TYR B 1 78 ? 97.396 -36.384 199.501 1.00 29.03 ? 78 TYR B OH 1 -ATOM 1684 N N . ASP B 1 79 ? 102.248 -29.239 198.604 1.00 14.95 ? 79 ASP B N 1 -ATOM 1685 C CA . ASP B 1 79 ? 103.042 -28.099 198.168 1.00 14.81 ? 79 ASP B CA 1 -ATOM 1686 C C . ASP B 1 79 ? 103.718 -28.371 196.830 1.00 15.93 ? 79 ASP B C 1 -ATOM 1687 O O . ASP B 1 79 ? 104.517 -29.298 196.701 1.00 17.39 ? 79 ASP B O 1 -ATOM 1688 C CB . ASP B 1 79 ? 104.098 -27.776 199.211 1.00 16.04 ? 79 ASP B CB 1 -ATOM 1689 C CG . ASP B 1 79 ? 103.498 -27.309 200.511 1.00 20.92 ? 79 ASP B CG 1 -ATOM 1690 O OD1 . ASP B 1 79 ? 102.395 -26.720 200.491 1.00 22.62 ? 79 ASP B OD1 1 -ATOM 1691 O OD2 . ASP B 1 79 ? 104.133 -27.533 201.558 1.00 26.85 ? 79 ASP B OD2 1 -ATOM 1692 N N . CYS B 1 80 ? 103.397 -27.557 195.833 1.00 14.94 ? 80 CYS B N 1 -ATOM 1693 C CA . CYS B 1 80 ? 103.976 -27.730 194.510 1.00 20.77 ? 80 CYS B CA 1 -ATOM 1694 C C . CYS B 1 80 ? 105.406 -27.220 194.442 1.00 21.35 ? 80 CYS B C 1 -ATOM 1695 O O . CYS B 1 80 ? 105.691 -26.167 193.864 1.00 22.29 ? 80 CYS B O 1 -ATOM 1696 C CB . CYS B 1 80 ? 103.104 -27.029 193.477 1.00 20.06 ? 80 CYS B CB 1 -ATOM 1697 S SG . CYS B 1 80 ? 101.473 -27.753 193.450 1.00 32.06 ? 80 CYS B SG 1 -ATOM 1698 N N . VAL B 1 81 ? 106.307 -27.984 195.044 1.00 19.12 ? 81 VAL B N 1 -ATOM 1699 C CA . VAL B 1 81 ? 107.712 -27.637 195.067 1.00 17.89 ? 81 VAL B CA 1 -ATOM 1700 C C . VAL B 1 81 ? 108.518 -28.912 194.914 1.00 22.26 ? 81 VAL B C 1 -ATOM 1701 O O . VAL B 1 81 ? 108.085 -29.982 195.337 1.00 24.88 ? 81 VAL B O 1 -ATOM 1702 C CB . VAL B 1 81 ? 108.086 -26.953 196.382 1.00 14.28 ? 81 VAL B CB 1 -ATOM 1703 C CG1 . VAL B 1 81 ? 107.452 -25.578 196.433 1.00 17.34 ? 81 VAL B CG1 1 -ATOM 1704 C CG2 . VAL B 1 81 ? 107.628 -27.796 197.556 1.00 9.41 ? 81 VAL B CG2 1 -ATOM 1705 N N . PRO B 1 82 ? 109.706 -28.813 194.304 1.00 25.03 ? 82 PRO B N 1 -ATOM 1706 C CA . PRO B 1 82 ? 110.592 -29.956 194.078 1.00 23.84 ? 82 PRO B CA 1 -ATOM 1707 C C . PRO B 1 82 ? 110.890 -30.887 195.256 1.00 23.24 ? 82 PRO B C 1 -ATOM 1708 O O . PRO B 1 82 ? 110.900 -32.104 195.079 1.00 22.82 ? 82 PRO B O 1 -ATOM 1709 C CB . PRO B 1 82 ? 111.864 -29.315 193.522 1.00 22.42 ? 82 PRO B CB 1 -ATOM 1710 C CG . PRO B 1 82 ? 111.395 -28.061 192.891 1.00 20.13 ? 82 PRO B CG 1 -ATOM 1711 C CD . PRO B 1 82 ? 110.285 -27.568 193.769 1.00 23.93 ? 82 PRO B CD 1 -ATOM 1712 N N . PHE B 1 83 ? 111.124 -30.351 196.452 1.00 21.38 ? 83 PHE B N 1 -ATOM 1713 C CA . PHE B 1 83 ? 111.464 -31.241 197.556 1.00 22.91 ? 83 PHE B CA 1 -ATOM 1714 C C . PHE B 1 83 ? 110.391 -32.248 197.933 1.00 23.14 ? 83 PHE B C 1 -ATOM 1715 O O . PHE B 1 83 ? 110.633 -33.131 198.749 1.00 25.03 ? 83 PHE B O 1 -ATOM 1716 C CB . PHE B 1 83 ? 111.953 -30.450 198.792 1.00 25.30 ? 83 PHE B CB 1 -ATOM 1717 C CG . PHE B 1 83 ? 110.870 -29.732 199.557 1.00 24.76 ? 83 PHE B CG 1 -ATOM 1718 C CD1 . PHE B 1 83 ? 109.999 -30.426 200.381 1.00 19.04 ? 83 PHE B CD1 1 -ATOM 1719 C CD2 . PHE B 1 83 ? 110.741 -28.350 199.470 1.00 28.18 ? 83 PHE B CD2 1 -ATOM 1720 C CE1 . PHE B 1 83 ? 109.019 -29.752 201.106 1.00 24.91 ? 83 PHE B CE1 1 -ATOM 1721 C CE2 . PHE B 1 83 ? 109.759 -27.668 200.197 1.00 22.09 ? 83 PHE B CE2 1 -ATOM 1722 C CZ . PHE B 1 83 ? 108.899 -28.370 201.010 1.00 19.75 ? 83 PHE B CZ 1 -ATOM 1723 N N . ASN B 1 84 ? 109.218 -32.144 197.320 1.00 25.59 ? 84 ASN B N 1 -ATOM 1724 C CA . ASN B 1 84 ? 108.133 -33.081 197.612 1.00 26.73 ? 84 ASN B CA 1 -ATOM 1725 C C . ASN B 1 84 ? 108.163 -34.294 196.689 1.00 26.67 ? 84 ASN B C 1 -ATOM 1726 O O . ASN B 1 84 ? 107.370 -35.221 196.839 1.00 32.64 ? 84 ASN B O 1 -ATOM 1727 C CB . ASN B 1 84 ? 106.778 -32.384 197.498 1.00 26.51 ? 84 ASN B CB 1 -ATOM 1728 C CG . ASN B 1 84 ? 106.314 -31.812 198.818 1.00 31.94 ? 84 ASN B CG 1 -ATOM 1729 O OD1 . ASN B 1 84 ? 106.916 -32.069 199.864 1.00 32.00 ? 84 ASN B OD1 1 -ATOM 1730 N ND2 . ASN B 1 84 ? 105.240 -31.031 198.782 1.00 34.88 ? 84 ASN B ND2 1 -ATOM 1731 N N . LEU B 1 85 ? 109.084 -34.278 195.733 1.00 24.95 ? 85 LEU B N 1 -ATOM 1732 C CA . LEU B 1 85 ? 109.246 -35.368 194.780 1.00 20.68 ? 85 LEU B CA 1 -ATOM 1733 C C . LEU B 1 85 ? 110.696 -35.833 194.873 1.00 22.25 ? 85 LEU B C 1 -ATOM 1734 O O . LEU B 1 85 ? 111.592 -35.238 194.268 1.00 26.81 ? 85 LEU B O 1 -ATOM 1735 C CB . LEU B 1 85 ? 108.938 -34.868 193.370 1.00 21.87 ? 85 LEU B CB 1 -ATOM 1736 C CG . LEU B 1 85 ? 107.568 -34.205 193.226 1.00 18.27 ? 85 LEU B CG 1 -ATOM 1737 C CD1 . LEU B 1 85 ? 107.416 -33.618 191.830 1.00 14.16 ? 85 LEU B CD1 1 -ATOM 1738 C CD2 . LEU B 1 85 ? 106.480 -35.238 193.502 1.00 15.18 ? 85 LEU B CD2 1 -ATOM 1739 N N . PRO B 1 86 ? 110.944 -36.916 195.626 1.00 19.21 ? 86 PRO B N 1 -ATOM 1740 C CA . PRO B 1 86 ? 112.285 -37.478 195.827 1.00 16.48 ? 86 PRO B CA 1 -ATOM 1741 C C . PRO B 1 86 ? 113.232 -37.447 194.632 1.00 17.57 ? 86 PRO B C 1 -ATOM 1742 O O . PRO B 1 86 ? 114.318 -36.882 194.721 1.00 23.13 ? 86 PRO B O 1 -ATOM 1743 C CB . PRO B 1 86 ? 112.004 -38.890 196.310 1.00 9.54 ? 86 PRO B CB 1 -ATOM 1744 C CG . PRO B 1 86 ? 110.727 -38.754 197.049 1.00 6.55 ? 86 PRO B CG 1 -ATOM 1745 C CD . PRO B 1 86 ? 109.918 -37.709 196.322 1.00 15.11 ? 86 PRO B CD 1 -ATOM 1746 N N . ARG B 1 87 ? 112.840 -38.038 193.512 1.00 18.18 ? 87 ARG B N 1 -ATOM 1747 C CA . ARG B 1 87 ? 113.733 -38.032 192.366 1.00 18.36 ? 87 ARG B CA 1 -ATOM 1748 C C . ARG B 1 87 ? 113.969 -36.617 191.846 1.00 20.02 ? 87 ARG B C 1 -ATOM 1749 O O . ARG B 1 87 ? 115.115 -36.208 191.655 1.00 27.04 ? 87 ARG B O 1 -ATOM 1750 C CB . ARG B 1 87 ? 113.190 -38.916 191.242 1.00 15.56 ? 87 ARG B CB 1 -ATOM 1751 C CG . ARG B 1 87 ? 113.960 -38.756 189.947 1.00 15.14 ? 87 ARG B CG 1 -ATOM 1752 C CD . ARG B 1 87 ? 113.991 -40.028 189.128 1.00 13.80 ? 87 ARG B CD 1 -ATOM 1753 N NE . ARG B 1 87 ? 114.691 -39.820 187.864 1.00 15.42 ? 87 ARG B NE 1 -ATOM 1754 C CZ . ARG B 1 87 ? 114.386 -38.863 186.990 1.00 15.96 ? 87 ARG B CZ 1 -ATOM 1755 N NH1 . ARG B 1 87 ? 113.393 -38.023 187.242 1.00 15.14 ? 87 ARG B NH1 1 -ATOM 1756 N NH2 . ARG B 1 87 ? 115.073 -38.745 185.862 1.00 14.29 ? 87 ARG B NH2 1 -ATOM 1757 N N . VAL B 1 88 ? 112.896 -35.863 191.623 1.00 17.85 ? 88 VAL B N 1 -ATOM 1758 C CA . VAL B 1 88 ? 113.040 -34.501 191.119 1.00 15.02 ? 88 VAL B CA 1 -ATOM 1759 C C . VAL B 1 88 ? 113.870 -33.670 192.090 1.00 16.41 ? 88 VAL B C 1 -ATOM 1760 O O . VAL B 1 88 ? 114.656 -32.814 191.679 1.00 16.32 ? 88 VAL B O 1 -ATOM 1761 C CB . VAL B 1 88 ? 111.662 -33.826 190.903 1.00 16.20 ? 88 VAL B CB 1 -ATOM 1762 C CG1 . VAL B 1 88 ? 111.838 -32.345 190.605 1.00 12.44 ? 88 VAL B CG1 1 -ATOM 1763 C CG2 . VAL B 1 88 ? 110.942 -34.493 189.744 1.00 18.44 ? 88 VAL B CG2 1 -ATOM 1764 N N . TRP B 1 89 ? 113.701 -33.929 193.382 1.00 16.06 ? 89 TRP B N 1 -ATOM 1765 C CA . TRP B 1 89 ? 114.449 -33.201 194.396 1.00 16.69 ? 89 TRP B CA 1 -ATOM 1766 C C . TRP B 1 89 ? 115.940 -33.473 194.220 1.00 18.50 ? 89 TRP B C 1 -ATOM 1767 O O . TRP B 1 89 ? 116.759 -32.559 194.311 1.00 19.23 ? 89 TRP B O 1 -ATOM 1768 C CB . TRP B 1 89 ? 114.001 -33.632 195.793 1.00 11.52 ? 89 TRP B CB 1 -ATOM 1769 C CG . TRP B 1 89 ? 114.802 -33.017 196.909 1.00 16.99 ? 89 TRP B CG 1 -ATOM 1770 C CD1 . TRP B 1 89 ? 115.395 -33.676 197.945 1.00 19.91 ? 89 TRP B CD1 1 -ATOM 1771 C CD2 . TRP B 1 89 ? 115.075 -31.624 197.116 1.00 18.20 ? 89 TRP B CD2 1 -ATOM 1772 N NE1 . TRP B 1 89 ? 116.017 -32.784 198.787 1.00 18.96 ? 89 TRP B NE1 1 -ATOM 1773 C CE2 . TRP B 1 89 ? 115.837 -31.517 198.301 1.00 19.13 ? 89 TRP B CE2 1 -ATOM 1774 C CE3 . TRP B 1 89 ? 114.749 -30.456 196.416 1.00 19.12 ? 89 TRP B CE3 1 -ATOM 1775 C CZ2 . TRP B 1 89 ? 116.280 -30.287 198.804 1.00 20.53 ? 89 TRP B CZ2 1 -ATOM 1776 C CZ3 . TRP B 1 89 ? 115.190 -29.228 196.919 1.00 24.22 ? 89 TRP B CZ3 1 -ATOM 1777 C CH2 . TRP B 1 89 ? 115.947 -29.157 198.101 1.00 22.12 ? 89 TRP B CH2 1 -ATOM 1778 N N . SER B 1 90 ? 116.286 -34.730 193.959 1.00 17.29 ? 90 SER B N 1 -ATOM 1779 C CA . SER B 1 90 ? 117.677 -35.107 193.773 1.00 16.74 ? 90 SER B CA 1 -ATOM 1780 C C . SER B 1 90 ? 118.315 -34.232 192.707 1.00 17.90 ? 90 SER B C 1 -ATOM 1781 O O . SER B 1 90 ? 119.501 -33.912 192.783 1.00 20.15 ? 90 SER B O 1 -ATOM 1782 C CB . SER B 1 90 ? 117.783 -36.576 193.365 1.00 18.84 ? 90 SER B CB 1 -ATOM 1783 O OG . SER B 1 90 ? 119.141 -37.007 193.350 1.00 19.67 ? 90 SER B OG 1 -ATOM 1784 N N . LEU B 1 91 ? 117.518 -33.843 191.717 1.00 20.18 ? 91 LEU B N 1 -ATOM 1785 C CA . LEU B 1 91 ? 117.995 -33.002 190.623 1.00 20.69 ? 91 LEU B CA 1 -ATOM 1786 C C . LEU B 1 91 ? 117.939 -31.522 190.979 1.00 20.63 ? 91 LEU B C 1 -ATOM 1787 O O . LEU B 1 91 ? 118.935 -30.809 190.882 1.00 21.87 ? 91 LEU B O 1 -ATOM 1788 C CB . LEU B 1 91 ? 117.148 -33.241 189.370 1.00 19.11 ? 91 LEU B CB 1 -ATOM 1789 C CG . LEU B 1 91 ? 117.126 -34.660 188.805 1.00 22.80 ? 91 LEU B CG 1 -ATOM 1790 C CD1 . LEU B 1 91 ? 116.049 -34.774 187.744 1.00 27.69 ? 91 LEU B CD1 1 -ATOM 1791 C CD2 . LEU B 1 91 ? 118.482 -34.986 188.210 1.00 24.06 ? 91 LEU B CD2 1 -ATOM 1792 N N . ALA B 1 92 ? 116.762 -31.069 191.394 1.00 20.55 ? 92 ALA B N 1 -ATOM 1793 C CA . ALA B 1 92 ? 116.542 -29.674 191.745 1.00 18.34 ? 92 ALA B CA 1 -ATOM 1794 C C . ALA B 1 92 ? 117.435 -29.146 192.862 1.00 17.94 ? 92 ALA B C 1 -ATOM 1795 O O . ALA B 1 92 ? 117.841 -27.989 192.828 1.00 24.74 ? 92 ALA B O 1 -ATOM 1796 C CB . ALA B 1 92 ? 115.079 -29.466 192.115 1.00 17.96 ? 92 ALA B CB 1 -ATOM 1797 N N . ARG B 1 93 ? 117.742 -29.978 193.851 1.00 14.47 ? 93 ARG B N 1 -ATOM 1798 C CA . ARG B 1 93 ? 118.569 -29.527 194.962 1.00 17.07 ? 93 ARG B CA 1 -ATOM 1799 C C . ARG B 1 93 ? 119.973 -29.112 194.522 1.00 20.14 ? 93 ARG B C 1 -ATOM 1800 O O . ARG B 1 93 ? 120.729 -28.534 195.302 1.00 20.12 ? 93 ARG B O 1 -ATOM 1801 C CB . ARG B 1 93 ? 118.650 -30.612 196.042 1.00 15.68 ? 93 ARG B CB 1 -ATOM 1802 C CG . ARG B 1 93 ? 119.237 -31.920 195.569 1.00 21.94 ? 93 ARG B CG 1 -ATOM 1803 C CD . ARG B 1 93 ? 120.141 -32.515 196.625 1.00 27.70 ? 93 ARG B CD 1 -ATOM 1804 N NE . ARG B 1 93 ? 119.403 -33.307 197.603 1.00 30.30 ? 93 ARG B NE 1 -ATOM 1805 C CZ . ARG B 1 93 ? 119.610 -33.252 198.913 1.00 27.91 ? 93 ARG B CZ 1 -ATOM 1806 N NH1 . ARG B 1 93 ? 120.534 -32.441 199.408 1.00 25.58 ? 93 ARG B NH1 1 -ATOM 1807 N NH2 . ARG B 1 93 ? 118.894 -34.010 199.731 1.00 36.24 ? 93 ARG B NH2 1 -ATOM 1808 N N . CYS B 1 94 ? 120.311 -29.399 193.268 1.00 20.47 ? 94 CYS B N 1 -ATOM 1809 C CA . CYS B 1 94 ? 121.619 -29.052 192.718 1.00 17.00 ? 94 CYS B CA 1 -ATOM 1810 C C . CYS B 1 94 ? 121.600 -27.659 192.127 1.00 19.92 ? 94 CYS B C 1 -ATOM 1811 O O . CYS B 1 94 ? 122.594 -27.202 191.558 1.00 22.04 ? 94 CYS B O 1 -ATOM 1812 C CB . CYS B 1 94 ? 122.010 -30.038 191.626 1.00 14.82 ? 94 CYS B CB 1 -ATOM 1813 S SG . CYS B 1 94 ? 122.338 -31.666 192.259 1.00 25.26 ? 94 CYS B SG 1 -ATOM 1814 N N . TYR B 1 95 ? 120.462 -26.988 192.266 1.00 17.88 ? 95 TYR B N 1 -ATOM 1815 C CA . TYR B 1 95 ? 120.296 -25.648 191.737 1.00 16.95 ? 95 TYR B CA 1 -ATOM 1816 C C . TYR B 1 95 ? 119.681 -24.715 192.767 1.00 20.76 ? 95 TYR B C 1 -ATOM 1817 O O . TYR B 1 95 ? 118.922 -25.148 193.629 1.00 22.89 ? 95 TYR B O 1 -ATOM 1818 C CB . TYR B 1 95 ? 119.425 -25.703 190.488 1.00 16.47 ? 95 TYR B CB 1 -ATOM 1819 C CG . TYR B 1 95 ? 120.091 -26.416 189.339 1.00 16.98 ? 95 TYR B CG 1 -ATOM 1820 C CD1 . TYR B 1 95 ? 119.973 -27.799 189.186 1.00 19.43 ? 95 TYR B CD1 1 -ATOM 1821 C CD2 . TYR B 1 95 ? 120.863 -25.714 188.418 1.00 13.97 ? 95 TYR B CD2 1 -ATOM 1822 C CE1 . TYR B 1 95 ? 120.617 -28.466 188.137 1.00 17.36 ? 95 TYR B CE1 1 -ATOM 1823 C CE2 . TYR B 1 95 ? 121.505 -26.363 187.373 1.00 18.21 ? 95 TYR B CE2 1 -ATOM 1824 C CZ . TYR B 1 95 ? 121.381 -27.738 187.238 1.00 21.82 ? 95 TYR B CZ 1 -ATOM 1825 O OH . TYR B 1 95 ? 122.035 -28.372 186.210 1.00 27.86 ? 95 TYR B OH 1 -ATOM 1826 N N . SER B 1 96 ? 120.018 -23.433 192.660 1.00 24.45 ? 96 SER B N 1 -ATOM 1827 C CA . SER B 1 96 ? 119.535 -22.398 193.569 1.00 26.56 ? 96 SER B CA 1 -ATOM 1828 C C . SER B 1 96 ? 118.133 -21.926 193.221 1.00 27.00 ? 96 SER B C 1 -ATOM 1829 O O . SER B 1 96 ? 117.334 -21.627 194.105 1.00 26.32 ? 96 SER B O 1 -ATOM 1830 C CB . SER B 1 96 ? 120.475 -21.191 193.524 1.00 25.88 ? 96 SER B CB 1 -ATOM 1831 O OG . SER B 1 96 ? 120.862 -20.780 194.823 1.00 49.59 ? 96 SER B OG 1 -ATOM 1832 N N . MET B 1 97 ? 117.841 -21.859 191.925 1.00 26.51 ? 97 MET B N 1 -ATOM 1833 C CA . MET B 1 97 ? 116.548 -21.380 191.457 1.00 23.69 ? 97 MET B CA 1 -ATOM 1834 C C . MET B 1 97 ? 115.826 -22.348 190.539 1.00 24.58 ? 97 MET B C 1 -ATOM 1835 O O . MET B 1 97 ? 116.446 -23.112 189.809 1.00 31.10 ? 97 MET B O 1 -ATOM 1836 C CB . MET B 1 97 ? 116.726 -20.055 190.708 1.00 22.15 ? 97 MET B CB 1 -ATOM 1837 C CG . MET B 1 97 ? 117.608 -19.046 191.413 1.00 24.95 ? 97 MET B CG 1 -ATOM 1838 S SD . MET B 1 97 ? 116.689 -18.161 192.670 1.00 26.61 ? 97 MET B SD 1 -ATOM 1839 C CE . MET B 1 97 ? 115.725 -17.058 191.635 1.00 34.58 ? 97 MET B CE 1 -ATOM 1840 N N . TRP B 1 98 ? 114.503 -22.297 190.570 1.00 22.82 ? 98 TRP B N 1 -ATOM 1841 C CA . TRP B 1 98 ? 113.695 -23.141 189.711 1.00 19.39 ? 98 TRP B CA 1 -ATOM 1842 C C . TRP B 1 98 ? 112.490 -22.344 189.246 1.00 18.47 ? 98 TRP B C 1 -ATOM 1843 O O . TRP B 1 98 ? 112.119 -21.348 189.861 1.00 16.29 ? 98 TRP B O 1 -ATOM 1844 C CB . TRP B 1 98 ? 113.253 -24.407 190.448 1.00 18.50 ? 98 TRP B CB 1 -ATOM 1845 C CG . TRP B 1 98 ? 112.082 -24.234 191.369 1.00 18.35 ? 98 TRP B CG 1 -ATOM 1846 C CD1 . TRP B 1 98 ? 112.070 -23.574 192.563 1.00 18.46 ? 98 TRP B CD1 1 -ATOM 1847 C CD2 . TRP B 1 98 ? 110.769 -24.784 191.199 1.00 20.99 ? 98 TRP B CD2 1 -ATOM 1848 N NE1 . TRP B 1 98 ? 110.831 -23.683 193.153 1.00 21.40 ? 98 TRP B NE1 1 -ATOM 1849 C CE2 . TRP B 1 98 ? 110.013 -24.421 192.337 1.00 22.01 ? 98 TRP B CE2 1 -ATOM 1850 C CE3 . TRP B 1 98 ? 110.156 -25.553 190.197 1.00 18.20 ? 98 TRP B CE3 1 -ATOM 1851 C CZ2 . TRP B 1 98 ? 108.674 -24.799 192.501 1.00 21.36 ? 98 TRP B CZ2 1 -ATOM 1852 C CZ3 . TRP B 1 98 ? 108.825 -25.929 190.361 1.00 14.64 ? 98 TRP B CZ3 1 -ATOM 1853 C CH2 . TRP B 1 98 ? 108.100 -25.550 191.506 1.00 18.31 ? 98 TRP B CH2 1 -ATOM 1854 N N . LYS B 1 99 ? 111.896 -22.776 188.143 1.00 16.65 ? 99 LYS B N 1 -ATOM 1855 C CA . LYS B 1 99 ? 110.732 -22.105 187.601 1.00 17.59 ? 99 LYS B CA 1 -ATOM 1856 C C . LYS B 1 99 ? 109.851 -23.157 186.962 1.00 22.26 ? 99 LYS B C 1 -ATOM 1857 O O . LYS B 1 99 ? 110.216 -23.744 185.941 1.00 27.59 ? 99 LYS B O 1 -ATOM 1858 C CB . LYS B 1 99 ? 111.159 -21.079 186.561 1.00 18.38 ? 99 LYS B CB 1 -ATOM 1859 C CG . LYS B 1 99 ? 110.082 -20.090 186.194 1.00 21.23 ? 99 LYS B CG 1 -ATOM 1860 C CD . LYS B 1 99 ? 109.712 -20.237 184.742 1.00 26.96 ? 99 LYS B CD 1 -ATOM 1861 C CE . LYS B 1 99 ? 110.666 -19.473 183.855 1.00 28.76 ? 99 LYS B CE 1 -ATOM 1862 N NZ . LYS B 1 99 ? 110.305 -18.034 183.825 1.00 38.42 ? 99 LYS B NZ 1 -ATOM 1863 N N . PRO B 1 100 ? 108.679 -23.424 187.564 1.00 23.25 ? 100 PRO B N 1 -ATOM 1864 C CA . PRO B 1 100 ? 107.762 -24.426 187.019 1.00 18.20 ? 100 PRO B CA 1 -ATOM 1865 C C . PRO B 1 100 ? 107.216 -23.959 185.688 1.00 20.69 ? 100 PRO B C 1 -ATOM 1866 O O . PRO B 1 100 ? 106.909 -22.786 185.498 1.00 26.00 ? 100 PRO B O 1 -ATOM 1867 C CB . PRO B 1 100 ? 106.671 -24.535 188.074 1.00 15.45 ? 100 PRO B CB 1 -ATOM 1868 C CG . PRO B 1 100 ? 106.690 -23.222 188.752 1.00 24.67 ? 100 PRO B CG 1 -ATOM 1869 C CD . PRO B 1 100 ? 108.132 -22.792 188.775 1.00 26.33 ? 100 PRO B CD 1 -ATOM 1870 N N . THR B 1 101 ? 107.101 -24.898 184.768 1.00 21.81 ? 101 THR B N 1 -ATOM 1871 C CA . THR B 1 101 ? 106.607 -24.620 183.441 1.00 20.21 ? 101 THR B CA 1 -ATOM 1872 C C . THR B 1 101 ? 105.316 -25.393 183.208 1.00 23.30 ? 101 THR B C 1 -ATOM 1873 O O . THR B 1 101 ? 104.436 -24.931 182.486 1.00 21.31 ? 101 THR B O 1 -ATOM 1874 C CB . THR B 1 101 ? 107.669 -25.026 182.419 1.00 20.38 ? 101 THR B CB 1 -ATOM 1875 O OG1 . THR B 1 101 ? 108.598 -23.949 182.286 1.00 22.11 ? 101 THR B OG1 1 -ATOM 1876 C CG2 . THR B 1 101 ? 107.052 -25.358 181.070 1.00 27.48 ? 101 THR B CG2 1 -ATOM 1877 N N . ARG B 1 102 ? 105.197 -26.565 183.829 1.00 26.45 ? 102 ARG B N 1 -ATOM 1878 C CA . ARG B 1 102 ? 103.999 -27.360 183.656 1.00 27.33 ? 102 ARG B CA 1 -ATOM 1879 C C . ARG B 1 102 ? 103.291 -27.781 184.931 1.00 31.02 ? 102 ARG B C 1 -ATOM 1880 O O . ARG B 1 102 ? 102.181 -27.329 185.203 1.00 42.35 ? 102 ARG B O 1 -ATOM 1881 C CB . ARG B 1 102 ? 104.293 -28.601 182.821 1.00 30.23 ? 102 ARG B CB 1 -ATOM 1882 C CG . ARG B 1 102 ? 103.045 -29.236 182.234 1.00 31.86 ? 102 ARG B CG 1 -ATOM 1883 C CD . ARG B 1 102 ? 103.370 -30.454 181.402 1.00 42.96 ? 102 ARG B CD 1 -ATOM 1884 N NE . ARG B 1 102 ? 102.270 -31.414 181.414 1.00 60.84 ? 102 ARG B NE 1 -ATOM 1885 C CZ . ARG B 1 102 ? 102.250 -32.550 180.719 1.00 66.87 ? 102 ARG B CZ 1 -ATOM 1886 N NH1 . ARG B 1 102 ? 103.280 -32.881 179.945 1.00 65.37 ? 102 ARG B NH1 1 -ATOM 1887 N NH2 . ARG B 1 102 ? 101.195 -33.357 180.796 1.00 64.41 ? 102 ARG B NH2 1 -ATOM 1888 N N . TRP B 1 103 ? 103.911 -28.633 185.727 1.00 23.00 ? 103 TRP B N 1 -ATOM 1889 C CA . TRP B 1 103 ? 103.234 -29.112 186.940 1.00 27.27 ? 103 TRP B CA 1 -ATOM 1890 C C . TRP B 1 103 ? 101.750 -29.508 186.805 1.00 23.06 ? 103 TRP B C 1 -ATOM 1891 O O . TRP B 1 103 ? 100.862 -28.693 187.048 1.00 19.33 ? 103 TRP B O 1 -ATOM 1892 C CB . TRP B 1 103 ? 103.329 -28.107 188.083 1.00 21.68 ? 103 TRP B CB 1 -ATOM 1893 C CG . TRP B 1 103 ? 103.252 -28.836 189.375 1.00 23.73 ? 103 TRP B CG 1 -ATOM 1894 C CD1 . TRP B 1 103 ? 102.160 -29.485 189.888 1.00 24.00 ? 103 TRP B CD1 1 -ATOM 1895 C CD2 . TRP B 1 103 ? 104.338 -29.117 190.259 1.00 24.64 ? 103 TRP B CD2 1 -ATOM 1896 N NE1 . TRP B 1 103 ? 102.506 -30.161 191.036 1.00 22.46 ? 103 TRP B NE1 1 -ATOM 1897 C CE2 . TRP B 1 103 ? 103.837 -29.952 191.287 1.00 24.49 ? 103 TRP B CE2 1 -ATOM 1898 C CE3 . TRP B 1 103 ? 105.689 -28.749 190.283 1.00 20.15 ? 103 TRP B CE3 1 -ATOM 1899 C CZ2 . TRP B 1 103 ? 104.642 -30.421 192.328 1.00 23.45 ? 103 TRP B CZ2 1 -ATOM 1900 C CZ3 . TRP B 1 103 ? 106.488 -29.219 191.319 1.00 26.44 ? 103 TRP B CZ3 1 -ATOM 1901 C CH2 . TRP B 1 103 ? 105.961 -30.047 192.327 1.00 22.26 ? 103 TRP B CH2 1 -ATOM 1902 N N . ASP B 1 104 ? 101.500 -30.767 186.444 1.00 25.89 ? 104 ASP B N 1 -ATOM 1903 C CA . ASP B 1 104 ? 100.147 -31.306 186.293 1.00 25.09 ? 104 ASP B CA 1 -ATOM 1904 C C . ASP B 1 104 ? 100.072 -32.533 187.178 1.00 25.42 ? 104 ASP B C 1 -ATOM 1905 O O . ASP B 1 104 ? 101.006 -33.327 187.203 1.00 31.24 ? 104 ASP B O 1 -ATOM 1906 C CB . ASP B 1 104 ? 99.886 -31.754 184.854 1.00 26.37 ? 104 ASP B CB 1 -ATOM 1907 C CG . ASP B 1 104 ? 99.664 -30.594 183.910 1.00 35.31 ? 104 ASP B CG 1 -ATOM 1908 O OD1 . ASP B 1 104 ? 99.572 -29.442 184.392 1.00 39.45 ? 104 ASP B OD1 1 -ATOM 1909 O OD2 . ASP B 1 104 ? 99.584 -30.837 182.683 1.00 31.31 ? 104 ASP B OD2 1 -ATOM 1910 N N . VAL B 1 105 ? 98.975 -32.695 187.905 1.00 23.93 ? 105 VAL B N 1 -ATOM 1911 C CA . VAL B 1 105 ? 98.821 -33.861 188.763 1.00 20.35 ? 105 VAL B CA 1 -ATOM 1912 C C . VAL B 1 105 ? 97.646 -34.674 188.251 1.00 22.79 ? 105 VAL B C 1 -ATOM 1913 O O . VAL B 1 105 ? 96.507 -34.208 188.246 1.00 26.66 ? 105 VAL B O 1 -ATOM 1914 C CB . VAL B 1 105 ? 98.575 -33.461 190.227 1.00 17.44 ? 105 VAL B CB 1 -ATOM 1915 C CG1 . VAL B 1 105 ? 98.209 -34.687 191.047 1.00 18.45 ? 105 VAL B CG1 1 -ATOM 1916 C CG2 . VAL B 1 105 ? 99.819 -32.812 190.794 1.00 15.65 ? 105 VAL B CG2 1 -ATOM 1917 N N . VAL B 1 106 ? 97.936 -35.890 187.805 1.00 23.04 ? 106 VAL B N 1 -ATOM 1918 C CA . VAL B 1 106 ? 96.916 -36.779 187.267 1.00 22.66 ? 106 VAL B CA 1 -ATOM 1919 C C . VAL B 1 106 ? 96.538 -37.829 188.303 1.00 22.01 ? 106 VAL B C 1 -ATOM 1920 O O . VAL B 1 106 ? 97.400 -38.355 189.011 1.00 19.91 ? 106 VAL B O 1 -ATOM 1921 C CB . VAL B 1 106 ? 97.420 -37.484 185.980 1.00 22.81 ? 106 VAL B CB 1 -ATOM 1922 C CG1 . VAL B 1 106 ? 98.812 -38.043 186.206 1.00 27.40 ? 106 VAL B CG1 1 -ATOM 1923 C CG2 . VAL B 1 106 ? 96.477 -38.602 185.590 1.00 25.11 ? 106 VAL B CG2 1 -ATOM 1924 N N . TYR B 1 107 ? 95.244 -38.123 188.393 1.00 21.98 ? 107 TYR B N 1 -ATOM 1925 C CA . TYR B 1 107 ? 94.746 -39.114 189.339 1.00 18.80 ? 107 TYR B CA 1 -ATOM 1926 C C . TYR B 1 107 ? 94.527 -40.437 188.623 1.00 19.36 ? 107 TYR B C 1 -ATOM 1927 O O . TYR B 1 107 ? 93.840 -40.489 187.607 1.00 24.10 ? 107 TYR B O 1 -ATOM 1928 C CB . TYR B 1 107 ? 93.424 -38.652 189.949 1.00 14.04 ? 107 TYR B CB 1 -ATOM 1929 C CG . TYR B 1 107 ? 92.706 -39.730 190.734 1.00 15.81 ? 107 TYR B CG 1 -ATOM 1930 C CD1 . TYR B 1 107 ? 93.163 -40.121 191.989 1.00 16.13 ? 107 TYR B CD1 1 -ATOM 1931 C CD2 . TYR B 1 107 ? 91.573 -40.361 190.222 1.00 13.12 ? 107 TYR B CD2 1 -ATOM 1932 C CE1 . TYR B 1 107 ? 92.512 -41.114 192.719 1.00 12.37 ? 107 TYR B CE1 1 -ATOM 1933 C CE2 . TYR B 1 107 ? 90.914 -41.354 190.942 1.00 11.35 ? 107 TYR B CE2 1 -ATOM 1934 C CZ . TYR B 1 107 ? 91.390 -41.726 192.191 1.00 13.57 ? 107 TYR B CZ 1 -ATOM 1935 O OH . TYR B 1 107 ? 90.756 -42.714 192.913 1.00 16.35 ? 107 TYR B OH 1 -ATOM 1936 N N . LEU B 1 108 ? 95.125 -41.503 189.140 1.00 16.09 ? 108 LEU B N 1 -ATOM 1937 C CA . LEU B 1 108 ? 94.957 -42.819 188.543 1.00 15.25 ? 108 LEU B CA 1 -ATOM 1938 C C . LEU B 1 108 ? 94.317 -43.682 189.617 1.00 20.38 ? 108 LEU B C 1 -ATOM 1939 O O . LEU B 1 108 ? 94.906 -43.918 190.677 1.00 22.25 ? 108 LEU B O 1 -ATOM 1940 C CB . LEU B 1 108 ? 96.306 -43.383 188.105 1.00 14.12 ? 108 LEU B CB 1 -ATOM 1941 C CG . LEU B 1 108 ? 96.966 -42.613 186.956 1.00 12.30 ? 108 LEU B CG 1 -ATOM 1942 C CD1 . LEU B 1 108 ? 98.268 -43.289 186.570 1.00 19.69 ? 108 LEU B CD1 1 -ATOM 1943 C CD2 . LEU B 1 108 ? 96.030 -42.554 185.764 1.00 16.92 ? 108 LEU B CD2 1 -ATOM 1944 N N . PRO B 1 109 ? 93.094 -44.169 189.351 1.00 19.32 ? 109 PRO B N 1 -ATOM 1945 C CA . PRO B 1 109 ? 92.324 -45.003 190.273 1.00 17.64 ? 109 PRO B CA 1 -ATOM 1946 C C . PRO B 1 109 ? 92.714 -46.459 190.266 1.00 19.74 ? 109 PRO B C 1 -ATOM 1947 O O . PRO B 1 109 ? 93.365 -46.935 189.342 1.00 24.64 ? 109 PRO B O 1 -ATOM 1948 C CB . PRO B 1 109 ? 90.902 -44.824 189.787 1.00 20.56 ? 109 PRO B CB 1 -ATOM 1949 C CG . PRO B 1 109 ? 91.073 -44.717 188.300 1.00 19.74 ? 109 PRO B CG 1 -ATOM 1950 C CD . PRO B 1 109 ? 92.371 -43.972 188.081 1.00 17.23 ? 109 PRO B CD 1 -ATOM 1951 N N . GLU B 1 110 ? 92.307 -47.163 191.310 1.00 19.42 ? 110 GLU B N 1 -ATOM 1952 C CA . GLU B 1 110 ? 92.574 -48.579 191.415 1.00 22.02 ? 110 GLU B CA 1 -ATOM 1953 C C . GLU B 1 110 ? 91.592 -49.233 192.380 1.00 21.68 ? 110 GLU B C 1 -ATOM 1954 O O . GLU B 1 110 ? 91.976 -49.952 193.301 1.00 20.97 ? 110 GLU B O 1 -ATOM 1955 C CB . GLU B 1 110 ? 94.019 -48.829 191.834 1.00 19.62 ? 110 GLU B CB 1 -ATOM 1956 C CG . GLU B 1 110 ? 94.543 -47.954 192.918 1.00 34.25 ? 110 GLU B CG 1 -ATOM 1957 C CD . GLU B 1 110 ? 95.815 -48.522 193.506 1.00 45.60 ? 110 GLU B CD 1 -ATOM 1958 O OE1 . GLU B 1 110 ? 96.890 -48.314 192.895 1.00 46.23 ? 110 GLU B OE1 1 -ATOM 1959 O OE2 . GLU B 1 110 ? 95.736 -49.183 194.569 1.00 45.99 ? 110 GLU B OE2 1 -ATOM 1960 N N . VAL B 1 111 ? 90.310 -48.969 192.135 1.00 21.26 ? 111 VAL B N 1 -ATOM 1961 C CA . VAL B 1 111 ? 89.223 -49.507 192.938 1.00 17.92 ? 111 VAL B CA 1 -ATOM 1962 C C . VAL B 1 111 ? 88.083 -49.991 192.040 1.00 20.75 ? 111 VAL B C 1 -ATOM 1963 O O . VAL B 1 111 ? 88.051 -49.704 190.833 1.00 21.14 ? 111 VAL B O 1 -ATOM 1964 C CB . VAL B 1 111 ? 88.667 -48.444 193.914 1.00 13.41 ? 111 VAL B CB 1 -ATOM 1965 C CG1 . VAL B 1 111 ? 89.711 -48.081 194.928 1.00 10.86 ? 111 VAL B CG1 1 -ATOM 1966 C CG2 . VAL B 1 111 ? 88.236 -47.203 193.148 1.00 11.25 ? 111 VAL B CG2 1 -ATOM 1967 N N . SER B 1 112 ? 87.149 -50.731 192.634 1.00 18.75 ? 112 SER B N 1 -ATOM 1968 C CA . SER B 1 112 ? 85.980 -51.259 191.925 1.00 15.59 ? 112 SER B CA 1 -ATOM 1969 C C . SER B 1 112 ? 85.175 -50.108 191.316 1.00 19.20 ? 112 SER B C 1 -ATOM 1970 O O . SER B 1 112 ? 85.192 -49.001 191.843 1.00 18.30 ? 112 SER B O 1 -ATOM 1971 C CB . SER B 1 112 ? 85.110 -52.017 192.923 1.00 21.88 ? 112 SER B CB 1 -ATOM 1972 O OG . SER B 1 112 ? 83.842 -52.315 192.378 1.00 24.14 ? 112 SER B OG 1 -ATOM 1973 N N . ALA B 1 113 ? 84.450 -50.372 190.237 1.00 21.78 ? 113 ALA B N 1 -ATOM 1974 C CA . ALA B 1 113 ? 83.680 -49.310 189.613 1.00 18.17 ? 113 ALA B CA 1 -ATOM 1975 C C . ALA B 1 113 ? 82.424 -48.995 190.417 1.00 23.20 ? 113 ALA B C 1 -ATOM 1976 O O . ALA B 1 113 ? 81.672 -48.064 190.086 1.00 28.24 ? 113 ALA B O 1 -ATOM 1977 C CB . ALA B 1 113 ? 83.334 -49.655 188.162 1.00 15.17 ? 113 ALA B CB 1 -ATOM 1978 N N . THR B 1 114 ? 82.171 -49.775 191.466 1.00 20.67 ? 114 THR B N 1 -ATOM 1979 C CA . THR B 1 114 ? 81.006 -49.514 192.288 1.00 29.82 ? 114 THR B CA 1 -ATOM 1980 C C . THR B 1 114 ? 81.375 -48.731 193.531 1.00 32.30 ? 114 THR B C 1 -ATOM 1981 O O . THR B 1 114 ? 80.491 -48.411 194.330 1.00 38.10 ? 114 THR B O 1 -ATOM 1982 C CB . THR B 1 114 ? 80.325 -50.813 192.744 1.00 36.59 ? 114 THR B CB 1 -ATOM 1983 O OG1 . THR B 1 114 ? 79.572 -50.571 193.945 1.00 48.62 ? 114 THR B OG1 1 -ATOM 1984 C CG2 . THR B 1 114 ? 81.367 -51.877 193.027 1.00 49.37 ? 114 THR B CG2 1 -ATOM 1985 N N . VAL B 1 115 ? 82.649 -48.420 193.741 1.00 30.65 ? 115 VAL B N 1 -ATOM 1986 C CA . VAL B 1 115 ? 82.933 -47.661 194.945 1.00 25.84 ? 115 VAL B CA 1 -ATOM 1987 C C . VAL B 1 115 ? 82.243 -46.298 194.857 1.00 31.82 ? 115 VAL B C 1 -ATOM 1988 O O . VAL B 1 115 ? 82.123 -45.716 193.790 1.00 43.03 ? 115 VAL B O 1 -ATOM 1989 C CB . VAL B 1 115 ? 84.458 -47.486 195.265 1.00 20.09 ? 115 VAL B CB 1 -ATOM 1990 C CG1 . VAL B 1 115 ? 85.280 -48.455 194.500 1.00 20.21 ? 115 VAL B CG1 1 -ATOM 1991 C CG2 . VAL B 1 115 ? 84.851 -46.058 195.020 1.00 10.74 ? 115 VAL B CG2 1 -ATOM 1992 N N . ALA B 1 116 ? 81.804 -45.789 195.999 1.00 21.47 ? 116 ALA B N 1 -ATOM 1993 C CA . ALA B 1 116 ? 81.099 -44.520 196.015 1.00 22.70 ? 116 ALA B CA 1 -ATOM 1994 C C . ALA B 1 116 ? 82.026 -43.345 196.242 1.00 18.39 ? 116 ALA B C 1 -ATOM 1995 O O . ALA B 1 116 ? 83.087 -43.488 196.854 1.00 20.85 ? 116 ALA B O 1 -ATOM 1996 C CB . ALA B 1 116 ? 80.065 -44.558 197.089 1.00 7.54 ? 116 ALA B CB 1 -ATOM 1997 N N . GLY B 1 117 ? 81.639 -42.168 195.750 1.00 18.75 ? 117 GLY B N 1 -ATOM 1998 C CA . GLY B 1 117 ? 82.480 -41.008 195.992 1.00 20.59 ? 117 GLY B CA 1 -ATOM 1999 C C . GLY B 1 117 ? 83.188 -40.494 194.757 1.00 25.92 ? 117 GLY B C 1 -ATOM 2000 O O . GLY B 1 117 ? 83.127 -41.080 193.679 1.00 27.87 ? 117 GLY B O 1 -ATOM 2001 N N . SER B 1 118 ? 83.803 -39.320 194.922 1.00 25.52 ? 118 SER B N 1 -ATOM 2002 C CA . SER B 1 118 ? 84.494 -38.666 193.852 1.00 23.04 ? 118 SER B CA 1 -ATOM 2003 C C . SER B 1 118 ? 85.759 -38.058 194.423 1.00 23.96 ? 118 SER B C 1 -ATOM 2004 O O . SER B 1 118 ? 85.895 -37.927 195.645 1.00 26.28 ? 118 SER B O 1 -ATOM 2005 C CB . SER B 1 118 ? 83.596 -37.554 193.322 1.00 19.90 ? 118 SER B CB 1 -ATOM 2006 O OG . SER B 1 118 ? 83.047 -37.843 192.048 1.00 32.70 ? 118 SER B OG 1 -ATOM 2007 N N . ILE B 1 119 ? 86.686 -37.692 193.541 1.00 21.31 ? 119 ILE B N 1 -ATOM 2008 C CA . ILE B 1 119 ? 87.910 -37.029 193.972 1.00 18.91 ? 119 ILE B CA 1 -ATOM 2009 C C . ILE B 1 119 ? 87.769 -35.602 193.456 1.00 21.12 ? 119 ILE B C 1 -ATOM 2010 O O . ILE B 1 119 ? 87.344 -35.383 192.316 1.00 16.54 ? 119 ILE B O 1 -ATOM 2011 C CB . ILE B 1 119 ? 89.183 -37.656 193.368 1.00 16.94 ? 119 ILE B CB 1 -ATOM 2012 C CG1 . ILE B 1 119 ? 90.404 -36.827 193.787 1.00 13.37 ? 119 ILE B CG1 1 -ATOM 2013 C CG2 . ILE B 1 119 ? 89.087 -37.683 191.850 1.00 13.47 ? 119 ILE B CG2 1 -ATOM 2014 C CD1 . ILE B 1 119 ? 91.719 -37.478 193.482 1.00 14.95 ? 119 ILE B CD1 1 -ATOM 2015 N N . GLU B 1 120 ? 88.120 -34.636 194.295 1.00 19.84 ? 120 GLU B N 1 -ATOM 2016 C CA . GLU B 1 120 ? 88.030 -33.237 193.917 1.00 21.84 ? 120 GLU B CA 1 -ATOM 2017 C C . GLU B 1 120 ? 89.413 -32.624 193.995 1.00 26.32 ? 120 GLU B C 1 -ATOM 2018 O O . GLU B 1 120 ? 90.161 -32.876 194.942 1.00 31.15 ? 120 GLU B O 1 -ATOM 2019 C CB . GLU B 1 120 ? 87.075 -32.503 194.853 1.00 21.34 ? 120 GLU B CB 1 -ATOM 2020 C CG . GLU B 1 120 ? 85.639 -32.985 194.770 1.00 28.07 ? 120 GLU B CG 1 -ATOM 2021 C CD . GLU B 1 120 ? 84.807 -32.519 195.946 1.00 31.84 ? 120 GLU B CD 1 -ATOM 2022 O OE1 . GLU B 1 120 ? 85.366 -31.859 196.846 1.00 35.83 ? 120 GLU B OE1 1 -ATOM 2023 O OE2 . GLU B 1 120 ? 83.594 -32.812 195.973 1.00 36.42 ? 120 GLU B OE2 1 -ATOM 2024 N N . MET B 1 121 ? 89.752 -31.824 192.993 1.00 23.58 ? 121 MET B N 1 -ATOM 2025 C CA . MET B 1 121 ? 91.054 -31.193 192.964 1.00 24.02 ? 121 MET B CA 1 -ATOM 2026 C C . MET B 1 121 ? 90.983 -29.766 192.470 1.00 25.77 ? 121 MET B C 1 -ATOM 2027 O O . MET B 1 121 ? 90.174 -29.428 191.605 1.00 26.57 ? 121 MET B O 1 -ATOM 2028 C CB . MET B 1 121 ? 92.005 -31.976 192.058 1.00 26.10 ? 121 MET B CB 1 -ATOM 2029 C CG . MET B 1 121 ? 92.330 -33.382 192.536 1.00 30.75 ? 121 MET B CG 1 -ATOM 2030 S SD . MET B 1 121 ? 93.697 -34.124 191.601 1.00 29.85 ? 121 MET B SD 1 -ATOM 2031 C CE . MET B 1 121 ? 92.903 -34.513 190.064 1.00 26.39 ? 121 MET B CE 1 -ATOM 2032 N N . CYS B 1 122 ? 91.851 -28.932 193.025 1.00 26.55 ? 122 CYS B N 1 -ATOM 2033 C CA . CYS B 1 122 ? 91.943 -27.533 192.639 1.00 27.95 ? 122 CYS B CA 1 -ATOM 2034 C C . CYS B 1 122 ? 93.263 -27.023 193.190 1.00 27.97 ? 122 CYS B C 1 -ATOM 2035 O O . CYS B 1 122 ? 93.887 -27.684 194.022 1.00 24.59 ? 122 CYS B O 1 -ATOM 2036 C CB . CYS B 1 122 ? 90.774 -26.738 193.212 1.00 25.33 ? 122 CYS B CB 1 -ATOM 2037 S SG . CYS B 1 122 ? 90.767 -26.624 194.996 1.00 27.01 ? 122 CYS B SG 1 -ATOM 2038 N N . PHE B 1 123 ? 93.700 -25.863 192.720 1.00 26.20 ? 123 PHE B N 1 -ATOM 2039 C CA . PHE B 1 123 ? 94.959 -25.304 193.189 1.00 23.81 ? 123 PHE B CA 1 -ATOM 2040 C C . PHE B 1 123 ? 94.732 -24.040 194.006 1.00 21.32 ? 123 PHE B C 1 -ATOM 2041 O O . PHE B 1 123 ? 93.857 -23.238 193.691 1.00 24.62 ? 123 PHE B O 1 -ATOM 2042 C CB . PHE B 1 123 ? 95.881 -25.005 191.998 1.00 18.93 ? 123 PHE B CB 1 -ATOM 2043 C CG . PHE B 1 123 ? 96.571 -26.228 191.441 1.00 20.67 ? 123 PHE B CG 1 -ATOM 2044 C CD1 . PHE B 1 123 ? 97.705 -26.755 192.059 1.00 19.33 ? 123 PHE B CD1 1 -ATOM 2045 C CD2 . PHE B 1 123 ? 96.087 -26.859 190.299 1.00 17.10 ? 123 PHE B CD2 1 -ATOM 2046 C CE1 . PHE B 1 123 ? 98.350 -27.902 191.539 1.00 24.19 ? 123 PHE B CE1 1 -ATOM 2047 C CE2 . PHE B 1 123 ? 96.726 -28.004 189.775 1.00 21.14 ? 123 PHE B CE2 1 -ATOM 2048 C CZ . PHE B 1 123 ? 97.858 -28.526 190.396 1.00 10.60 ? 123 PHE B CZ 1 -ATOM 2049 N N . LEU B 1 124 ? 95.511 -23.887 195.073 1.00 19.68 ? 124 LEU B N 1 -ATOM 2050 C CA . LEU B 1 124 ? 95.435 -22.714 195.937 1.00 19.36 ? 124 LEU B CA 1 -ATOM 2051 C C . LEU B 1 124 ? 96.724 -21.917 195.707 1.00 23.51 ? 124 LEU B C 1 -ATOM 2052 O O . LEU B 1 124 ? 97.829 -22.398 196.001 1.00 20.53 ? 124 LEU B O 1 -ATOM 2053 C CB . LEU B 1 124 ? 95.347 -23.138 197.401 1.00 18.52 ? 124 LEU B CB 1 -ATOM 2054 C CG . LEU B 1 124 ? 94.113 -23.902 197.872 1.00 19.86 ? 124 LEU B CG 1 -ATOM 2055 C CD1 . LEU B 1 124 ? 94.379 -24.495 199.256 1.00 18.53 ? 124 LEU B CD1 1 -ATOM 2056 C CD2 . LEU B 1 124 ? 92.920 -22.967 197.915 1.00 19.01 ? 124 LEU B CD2 1 -ATOM 2057 N N . TYR B 1 125 ? 96.583 -20.697 195.193 1.00 23.22 ? 125 TYR B N 1 -ATOM 2058 C CA . TYR B 1 125 ? 97.744 -19.867 194.897 1.00 15.13 ? 125 TYR B CA 1 -ATOM 2059 C C . TYR B 1 125 ? 98.170 -18.894 195.990 1.00 16.89 ? 125 TYR B C 1 -ATOM 2060 O O . TYR B 1 125 ? 99.068 -18.081 195.787 1.00 20.18 ? 125 TYR B O 1 -ATOM 2061 C CB . TYR B 1 125 ? 97.508 -19.135 193.587 1.00 12.34 ? 125 TYR B CB 1 -ATOM 2062 C CG . TYR B 1 125 ? 97.354 -20.100 192.439 1.00 15.89 ? 125 TYR B CG 1 -ATOM 2063 C CD1 . TYR B 1 125 ? 98.473 -20.616 191.790 1.00 20.20 ? 125 TYR B CD1 1 -ATOM 2064 C CD2 . TYR B 1 125 ? 96.096 -20.539 192.032 1.00 18.68 ? 125 TYR B CD2 1 -ATOM 2065 C CE1 . TYR B 1 125 ? 98.347 -21.547 190.768 1.00 19.20 ? 125 TYR B CE1 1 -ATOM 2066 C CE2 . TYR B 1 125 ? 95.957 -21.474 191.009 1.00 20.44 ? 125 TYR B CE2 1 -ATOM 2067 C CZ . TYR B 1 125 ? 97.090 -21.973 190.384 1.00 23.57 ? 125 TYR B CZ 1 -ATOM 2068 O OH . TYR B 1 125 ? 96.973 -22.902 189.381 1.00 28.24 ? 125 TYR B OH 1 -ATOM 2069 N N . ASP B 1 126 ? 97.537 -18.981 197.152 1.00 16.60 ? 126 ASP B N 1 -ATOM 2070 C CA . ASP B 1 126 ? 97.905 -18.126 198.271 1.00 17.15 ? 126 ASP B CA 1 -ATOM 2071 C C . ASP B 1 126 ? 97.882 -18.971 199.539 1.00 20.19 ? 126 ASP B C 1 -ATOM 2072 O O . ASP B 1 126 ? 96.865 -19.573 199.882 1.00 19.01 ? 126 ASP B O 1 -ATOM 2073 C CB . ASP B 1 126 ? 96.940 -16.945 198.407 1.00 19.49 ? 126 ASP B CB 1 -ATOM 2074 C CG . ASP B 1 126 ? 97.308 -16.022 199.560 1.00 21.61 ? 126 ASP B CG 1 -ATOM 2075 O OD1 . ASP B 1 126 ? 98.340 -16.256 200.222 1.00 26.51 ? 126 ASP B OD1 1 -ATOM 2076 O OD2 . ASP B 1 126 ? 96.564 -15.058 199.813 1.00 27.36 ? 126 ASP B OD2 1 -ATOM 2077 N N . TYR B 1 127 ? 99.012 -19.024 200.232 1.00 20.02 ? 127 TYR B N 1 -ATOM 2078 C CA . TYR B 1 127 ? 99.096 -19.812 201.446 1.00 17.70 ? 127 TYR B CA 1 -ATOM 2079 C C . TYR B 1 127 ? 98.092 -19.342 202.481 1.00 19.07 ? 127 TYR B C 1 -ATOM 2080 O O . TYR B 1 127 ? 97.617 -20.129 203.294 1.00 23.86 ? 127 TYR B O 1 -ATOM 2081 C CB . TYR B 1 127 ? 100.500 -19.736 202.023 1.00 16.21 ? 127 TYR B CB 1 -ATOM 2082 C CG . TYR B 1 127 ? 100.799 -20.845 202.996 1.00 20.13 ? 127 TYR B CG 1 -ATOM 2083 C CD1 . TYR B 1 127 ? 100.826 -22.177 202.581 1.00 17.17 ? 127 TYR B CD1 1 -ATOM 2084 C CD2 . TYR B 1 127 ? 101.066 -20.563 204.331 1.00 21.63 ? 127 TYR B CD2 1 -ATOM 2085 C CE1 . TYR B 1 127 ? 101.116 -23.200 203.477 1.00 23.40 ? 127 TYR B CE1 1 -ATOM 2086 C CE2 . TYR B 1 127 ? 101.358 -21.575 205.235 1.00 26.44 ? 127 TYR B CE2 1 -ATOM 2087 C CZ . TYR B 1 127 ? 101.382 -22.891 204.805 1.00 26.59 ? 127 TYR B CZ 1 -ATOM 2088 O OH . TYR B 1 127 ? 101.682 -23.886 205.711 1.00 31.90 ? 127 TYR B OH 1 -ATOM 2089 N N . ALA B 1 128 ? 97.773 -18.055 202.447 1.00 21.55 ? 128 ALA B N 1 -ATOM 2090 C CA . ALA B 1 128 ? 96.822 -17.476 203.383 1.00 19.65 ? 128 ALA B CA 1 -ATOM 2091 C C . ALA B 1 128 ? 95.431 -18.054 203.164 1.00 23.24 ? 128 ALA B C 1 -ATOM 2092 O O . ALA B 1 128 ? 94.633 -18.129 204.098 1.00 26.50 ? 128 ALA B O 1 -ATOM 2093 C CB . ALA B 1 128 ? 96.790 -15.968 203.218 1.00 28.03 ? 128 ALA B CB 1 -ATOM 2094 N N . ASP B 1 129 ? 95.145 -18.465 201.929 1.00 24.33 ? 129 ASP B N 1 -ATOM 2095 C CA . ASP B 1 129 ? 93.842 -19.032 201.595 1.00 20.18 ? 129 ASP B CA 1 -ATOM 2096 C C . ASP B 1 129 ? 93.540 -20.320 202.342 1.00 22.03 ? 129 ASP B C 1 -ATOM 2097 O O . ASP B 1 129 ? 94.379 -21.219 202.443 1.00 20.73 ? 129 ASP B O 1 -ATOM 2098 C CB . ASP B 1 129 ? 93.740 -19.261 200.096 1.00 22.25 ? 129 ASP B CB 1 -ATOM 2099 C CG . ASP B 1 129 ? 93.561 -17.974 199.343 1.00 26.50 ? 129 ASP B CG 1 -ATOM 2100 O OD1 . ASP B 1 129 ? 93.315 -16.963 200.026 1.00 34.28 ? 129 ASP B OD1 1 -ATOM 2101 O OD2 . ASP B 1 129 ? 93.665 -17.964 198.094 1.00 31.23 ? 129 ASP B OD2 1 -ATOM 2102 N N . THR B 1 130 ? 92.322 -20.394 202.861 1.00 22.32 ? 130 THR B N 1 -ATOM 2103 C CA . THR B 1 130 ? 91.865 -21.537 203.637 1.00 22.86 ? 130 THR B CA 1 -ATOM 2104 C C . THR B 1 130 ? 91.656 -22.808 202.834 1.00 23.62 ? 130 THR B C 1 -ATOM 2105 O O . THR B 1 130 ? 91.157 -22.772 201.711 1.00 27.56 ? 130 THR B O 1 -ATOM 2106 C CB . THR B 1 130 ? 90.564 -21.193 204.346 1.00 17.94 ? 130 THR B CB 1 -ATOM 2107 O OG1 . THR B 1 130 ? 90.715 -19.926 204.993 1.00 20.64 ? 130 THR B OG1 1 -ATOM 2108 C CG2 . THR B 1 130 ? 90.223 -22.253 205.376 1.00 20.35 ? 130 THR B CG2 1 -ATOM 2109 N N . ILE B 1 131 ? 92.033 -23.937 203.422 1.00 23.20 ? 131 ILE B N 1 -ATOM 2110 C CA . ILE B 1 131 ? 91.877 -25.219 202.750 1.00 23.23 ? 131 ILE B CA 1 -ATOM 2111 C C . ILE B 1 131 ? 90.403 -25.592 202.654 1.00 25.88 ? 131 ILE B C 1 -ATOM 2112 O O . ILE B 1 131 ? 89.695 -25.625 203.664 1.00 28.40 ? 131 ILE B O 1 -ATOM 2113 C CB . ILE B 1 131 ? 92.620 -26.333 203.503 1.00 22.15 ? 131 ILE B CB 1 -ATOM 2114 C CG1 . ILE B 1 131 ? 94.107 -25.988 203.583 1.00 17.04 ? 131 ILE B CG1 1 -ATOM 2115 C CG2 . ILE B 1 131 ? 92.402 -27.670 202.806 1.00 19.59 ? 131 ILE B CG2 1 -ATOM 2116 C CD1 . ILE B 1 131 ? 94.944 -27.055 204.208 1.00 10.06 ? 131 ILE B CD1 1 -ATOM 2117 N N . PRO B 1 132 ? 89.922 -25.873 201.429 1.00 23.35 ? 132 PRO B N 1 -ATOM 2118 C CA . PRO B 1 132 ? 88.532 -26.248 201.162 1.00 23.04 ? 132 PRO B CA 1 -ATOM 2119 C C . PRO B 1 132 ? 88.058 -27.400 202.038 1.00 25.86 ? 132 PRO B C 1 -ATOM 2120 O O . PRO B 1 132 ? 88.720 -28.433 202.142 1.00 26.79 ? 132 PRO B O 1 -ATOM 2121 C CB . PRO B 1 132 ? 88.540 -26.611 199.684 1.00 24.96 ? 132 PRO B CB 1 -ATOM 2122 C CG . PRO B 1 132 ? 89.668 -25.832 199.122 1.00 23.60 ? 132 PRO B CG 1 -ATOM 2123 C CD . PRO B 1 132 ? 90.717 -25.833 200.192 1.00 24.27 ? 132 PRO B CD 1 -ATOM 2124 N N . ARG B 1 133 ? 86.903 -27.204 202.664 1.00 30.01 ? 133 ARG B N 1 -ATOM 2125 C CA . ARG B 1 133 ? 86.312 -28.190 203.559 1.00 28.28 ? 133 ARG B CA 1 -ATOM 2126 C C . ARG B 1 133 ? 85.074 -28.818 202.929 1.00 28.28 ? 133 ARG B C 1 -ATOM 2127 O O . ARG B 1 133 ? 84.361 -29.583 203.578 1.00 28.61 ? 133 ARG B O 1 -ATOM 2128 C CB . ARG B 1 133 ? 85.935 -27.514 204.876 1.00 30.10 ? 133 ARG B CB 1 -ATOM 2129 C CG . ARG B 1 133 ? 85.848 -25.987 204.765 1.00 52.28 ? 133 ARG B CG 1 -ATOM 2130 C CD . ARG B 1 133 ? 86.433 -25.270 205.992 1.00 73.90 ? 133 ARG B CD 1 -ATOM 2131 N NE . ARG B 1 133 ? 87.888 -25.423 206.109 1.00 87.55 ? 133 ARG B NE 1 -ATOM 2132 C CZ . ARG B 1 133 ? 88.561 -25.452 207.262 1.00 83.98 ? 133 ARG B CZ 1 -ATOM 2133 N NH1 . ARG B 1 133 ? 87.923 -25.331 208.422 1.00 79.74 ? 133 ARG B NH1 1 -ATOM 2134 N NH2 . ARG B 1 133 ? 89.880 -25.605 207.253 1.00 78.41 ? 133 ARG B NH2 1 -ATOM 2135 N N . TYR B 1 134 ? 84.815 -28.491 201.666 1.00 26.06 ? 134 TYR B N 1 -ATOM 2136 C CA . TYR B 1 134 ? 83.661 -29.042 200.978 1.00 28.06 ? 134 TYR B CA 1 -ATOM 2137 C C . TYR B 1 134 ? 83.617 -28.798 199.464 1.00 28.45 ? 134 TYR B C 1 -ATOM 2138 O O . TYR B 1 134 ? 84.305 -27.923 198.935 1.00 32.86 ? 134 TYR B O 1 -ATOM 2139 C CB . TYR B 1 134 ? 82.381 -28.551 201.654 1.00 30.92 ? 134 TYR B CB 1 -ATOM 2140 C CG . TYR B 1 134 ? 81.933 -27.155 201.305 1.00 38.46 ? 134 TYR B CG 1 -ATOM 2141 C CD1 . TYR B 1 134 ? 81.695 -26.787 199.986 1.00 45.36 ? 134 TYR B CD1 1 -ATOM 2142 C CD2 . TYR B 1 134 ? 81.647 -26.228 202.305 1.00 47.75 ? 134 TYR B CD2 1 -ATOM 2143 C CE1 . TYR B 1 134 ? 81.177 -25.538 199.661 1.00 60.65 ? 134 TYR B CE1 1 -ATOM 2144 C CE2 . TYR B 1 134 ? 81.124 -24.968 201.992 1.00 65.37 ? 134 TYR B CE2 1 -ATOM 2145 C CZ . TYR B 1 134 ? 80.889 -24.630 200.659 1.00 67.60 ? 134 TYR B CZ 1 -ATOM 2146 O OH . TYR B 1 134 ? 80.360 -23.400 200.313 1.00 70.38 ? 134 TYR B OH 1 -ATOM 2147 N N . THR B 1 135 ? 82.783 -29.578 198.784 1.00 23.76 ? 135 THR B N 1 -ATOM 2148 C CA . THR B 1 135 ? 82.642 -29.529 197.332 1.00 20.63 ? 135 THR B CA 1 -ATOM 2149 C C . THR B 1 135 ? 82.440 -28.170 196.661 1.00 20.52 ? 135 THR B C 1 -ATOM 2150 O O . THR B 1 135 ? 83.000 -27.911 195.598 1.00 22.15 ? 135 THR B O 1 -ATOM 2151 C CB . THR B 1 135 ? 81.516 -30.463 196.884 1.00 19.15 ? 135 THR B CB 1 -ATOM 2152 O OG1 . THR B 1 135 ? 81.761 -31.779 197.400 1.00 25.38 ? 135 THR B OG1 1 -ATOM 2153 C CG2 . THR B 1 135 ? 81.442 -30.518 195.373 1.00 7.42 ? 135 THR B CG2 1 -ATOM 2154 N N . GLY B 1 136 ? 81.632 -27.304 197.250 1.00 20.62 ? 136 GLY B N 1 -ATOM 2155 C CA . GLY B 1 136 ? 81.426 -26.007 196.636 1.00 20.52 ? 136 GLY B CA 1 -ATOM 2156 C C . GLY B 1 136 ? 82.713 -25.204 196.641 1.00 22.60 ? 136 GLY B C 1 -ATOM 2157 O O . GLY B 1 136 ? 83.122 -24.663 195.608 1.00 21.67 ? 136 GLY B O 1 -ATOM 2158 N N . LYS B 1 137 ? 83.348 -25.134 197.811 1.00 19.23 ? 137 LYS B N 1 -ATOM 2159 C CA . LYS B 1 137 ? 84.598 -24.406 197.986 1.00 15.97 ? 137 LYS B CA 1 -ATOM 2160 C C . LYS B 1 137 ? 85.602 -24.843 196.933 1.00 19.21 ? 137 LYS B C 1 -ATOM 2161 O O . LYS B 1 137 ? 86.373 -24.043 196.406 1.00 20.26 ? 137 LYS B O 1 -ATOM 2162 C CB . LYS B 1 137 ? 85.155 -24.678 199.378 1.00 8.44 ? 137 LYS B CB 1 -ATOM 2163 C CG . LYS B 1 137 ? 84.506 -23.839 200.445 1.00 13.34 ? 137 LYS B CG 1 -ATOM 2164 C CD . LYS B 1 137 ? 84.866 -24.308 201.840 1.00 18.80 ? 137 LYS B CD 1 -ATOM 2165 C CE . LYS B 1 137 ? 83.901 -23.736 202.862 1.00 18.19 ? 137 LYS B CE 1 -ATOM 2166 N NZ . LYS B 1 137 ? 82.933 -22.786 202.234 1.00 22.44 ? 137 LYS B NZ 1 -ATOM 2167 N N . MET B 1 138 ? 85.567 -26.132 196.638 1.00 19.82 ? 138 MET B N 1 -ATOM 2168 C CA . MET B 1 138 ? 86.431 -26.741 195.652 1.00 15.20 ? 138 MET B CA 1 -ATOM 2169 C C . MET B 1 138 ? 85.999 -26.351 194.236 1.00 15.32 ? 138 MET B C 1 -ATOM 2170 O O . MET B 1 138 ? 86.798 -25.897 193.422 1.00 13.97 ? 138 MET B O 1 -ATOM 2171 C CB . MET B 1 138 ? 86.343 -28.254 195.819 1.00 17.76 ? 138 MET B CB 1 -ATOM 2172 C CG . MET B 1 138 ? 87.648 -28.960 195.694 1.00 29.79 ? 138 MET B CG 1 -ATOM 2173 S SD . MET B 1 138 ? 88.555 -28.944 197.222 1.00 25.88 ? 138 MET B SD 1 -ATOM 2174 C CE . MET B 1 138 ? 90.073 -29.655 196.625 1.00 27.48 ? 138 MET B CE 1 -ATOM 2175 N N . SER B 1 139 ? 84.711 -26.524 193.970 1.00 16.75 ? 139 SER B N 1 -ATOM 2176 C CA . SER B 1 139 ? 84.137 -26.234 192.660 1.00 18.08 ? 139 SER B CA 1 -ATOM 2177 C C . SER B 1 139 ? 84.303 -24.759 192.265 1.00 19.21 ? 139 SER B C 1 -ATOM 2178 O O . SER B 1 139 ? 84.306 -24.425 191.088 1.00 18.71 ? 139 SER B O 1 -ATOM 2179 C CB . SER B 1 139 ? 82.645 -26.592 192.666 1.00 16.81 ? 139 SER B CB 1 -ATOM 2180 O OG . SER B 1 139 ? 81.881 -25.580 193.329 1.00 19.17 ? 139 SER B OG 1 -ATOM 2181 N N . ARG B 1 140 ? 84.461 -23.909 193.268 1.00 21.08 ? 140 ARG B N 1 -ATOM 2182 C CA . ARG B 1 140 ? 84.584 -22.480 193.049 1.00 20.52 ? 140 ARG B CA 1 -ATOM 2183 C C . ARG B 1 140 ? 86.003 -21.992 192.801 1.00 23.74 ? 140 ARG B C 1 -ATOM 2184 O O . ARG B 1 140 ? 86.216 -20.886 192.286 1.00 26.72 ? 140 ARG B O 1 -ATOM 2185 C CB . ARG B 1 140 ? 83.963 -21.709 194.224 1.00 21.23 ? 140 ARG B CB 1 -ATOM 2186 C CG . ARG B 1 140 ? 82.490 -21.429 194.090 1.00 24.19 ? 140 ARG B CG 1 -ATOM 2187 C CD . ARG B 1 140 ? 81.895 -21.001 195.408 1.00 27.08 ? 140 ARG B CD 1 -ATOM 2188 N NE . ARG B 1 140 ? 80.563 -21.549 195.628 1.00 36.88 ? 140 ARG B NE 1 -ATOM 2189 C CZ . ARG B 1 140 ? 80.234 -22.310 196.666 1.00 45.37 ? 140 ARG B CZ 1 -ATOM 2190 N NH1 . ARG B 1 140 ? 81.138 -22.620 197.589 1.00 42.00 ? 140 ARG B NH1 1 -ATOM 2191 N NH2 . ARG B 1 140 ? 78.991 -22.752 196.786 1.00 52.78 ? 140 ARG B NH2 1 -ATOM 2192 N N . THR B 1 141 ? 87.005 -22.796 193.179 1.00 21.79 ? 141 THR B N 1 -ATOM 2193 C CA . THR B 1 141 ? 88.388 -22.345 193.003 1.00 25.69 ? 141 THR B CA 1 -ATOM 2194 C C . THR B 1 141 ? 89.027 -22.837 191.717 1.00 27.03 ? 141 THR B C 1 -ATOM 2195 O O . THR B 1 141 ? 88.494 -23.692 191.003 1.00 20.50 ? 141 THR B O 1 -ATOM 2196 C CB . THR B 1 141 ? 89.300 -22.778 194.183 1.00 24.92 ? 141 THR B CB 1 -ATOM 2197 O OG1 . THR B 1 141 ? 89.789 -24.098 193.924 1.00 33.91 ? 141 THR B OG1 1 -ATOM 2198 C CG2 . THR B 1 141 ? 88.530 -22.757 195.477 1.00 21.94 ? 141 THR B CG2 1 -ATOM 2199 N N . ALA B 1 142 ? 90.226 -22.306 191.464 1.00 31.66 ? 142 ALA B N 1 -ATOM 2200 C CA . ALA B 1 142 ? 91.041 -22.581 190.299 1.00 29.51 ? 142 ALA B CA 1 -ATOM 2201 C C . ALA B 1 142 ? 91.442 -24.019 190.049 1.00 32.89 ? 142 ALA B C 1 -ATOM 2202 O O . ALA B 1 142 ? 91.771 -24.749 190.965 1.00 50.29 ? 142 ALA B O 1 -ATOM 2203 C CB . ALA B 1 142 ? 92.306 -21.719 190.363 1.00 42.71 ? 142 ALA B CB 1 -ATOM 2204 N N . GLY B 1 143 ? 91.420 -24.403 188.778 1.00 25.50 ? 143 GLY B N 1 -ATOM 2205 C CA . GLY B 1 143 ? 91.802 -25.742 188.377 1.00 25.30 ? 143 GLY B CA 1 -ATOM 2206 C C . GLY B 1 143 ? 90.864 -26.842 188.824 1.00 27.81 ? 143 GLY B C 1 -ATOM 2207 O O . GLY B 1 143 ? 91.197 -28.025 188.734 1.00 30.59 ? 143 GLY B O 1 -ATOM 2208 N N . PHE B 1 144 ? 89.683 -26.460 189.298 1.00 29.74 ? 144 PHE B N 1 -ATOM 2209 C CA . PHE B 1 144 ? 88.706 -27.430 189.772 1.00 24.76 ? 144 PHE B CA 1 -ATOM 2210 C C . PHE B 1 144 ? 88.516 -28.599 188.829 1.00 25.55 ? 144 PHE B C 1 -ATOM 2211 O O . PHE B 1 144 ? 88.535 -28.460 187.609 1.00 29.10 ? 144 PHE B O 1 -ATOM 2212 C CB . PHE B 1 144 ? 87.344 -26.779 190.001 1.00 23.97 ? 144 PHE B CB 1 -ATOM 2213 C CG . PHE B 1 144 ? 86.294 -27.744 190.489 1.00 22.58 ? 144 PHE B CG 1 -ATOM 2214 C CD1 . PHE B 1 144 ? 86.481 -28.449 191.679 1.00 17.06 ? 144 PHE B CD1 1 -ATOM 2215 C CD2 . PHE B 1 144 ? 85.127 -27.965 189.757 1.00 17.41 ? 144 PHE B CD2 1 -ATOM 2216 C CE1 . PHE B 1 144 ? 85.526 -29.365 192.133 1.00 14.08 ? 144 PHE B CE1 1 -ATOM 2217 C CE2 . PHE B 1 144 ? 84.163 -28.882 190.205 1.00 15.10 ? 144 PHE B CE2 1 -ATOM 2218 C CZ . PHE B 1 144 ? 84.367 -29.579 191.395 1.00 12.94 ? 144 PHE B CZ 1 -ATOM 2219 N N . VAL B 1 145 ? 88.316 -29.760 189.421 1.00 22.90 ? 145 VAL B N 1 -ATOM 2220 C CA . VAL B 1 145 ? 88.094 -30.975 188.668 1.00 20.80 ? 145 VAL B CA 1 -ATOM 2221 C C . VAL B 1 145 ? 87.623 -32.036 189.643 1.00 19.82 ? 145 VAL B C 1 -ATOM 2222 O O . VAL B 1 145 ? 88.202 -32.220 190.716 1.00 18.45 ? 145 VAL B O 1 -ATOM 2223 C CB . VAL B 1 145 ? 89.376 -31.463 187.943 1.00 11.75 ? 145 VAL B CB 1 -ATOM 2224 C CG1 . VAL B 1 145 ? 90.394 -31.953 188.939 1.00 15.05 ? 145 VAL B CG1 1 -ATOM 2225 C CG2 . VAL B 1 145 ? 89.026 -32.577 187.019 1.00 21.88 ? 145 VAL B CG2 1 -ATOM 2226 N N . THR B 1 146 ? 86.546 -32.710 189.278 1.00 19.06 ? 146 THR B N 1 -ATOM 2227 C CA . THR B 1 146 ? 86.015 -33.760 190.114 1.00 21.80 ? 146 THR B CA 1 -ATOM 2228 C C . THR B 1 146 ? 85.675 -34.917 189.194 1.00 24.70 ? 146 THR B C 1 -ATOM 2229 O O . THR B 1 146 ? 85.287 -34.710 188.040 1.00 25.93 ? 146 THR B O 1 -ATOM 2230 C CB . THR B 1 146 ? 84.747 -33.308 190.854 1.00 21.99 ? 146 THR B CB 1 -ATOM 2231 O OG1 . THR B 1 146 ? 84.076 -34.456 191.391 1.00 23.00 ? 146 THR B OG1 1 -ATOM 2232 C CG2 . THR B 1 146 ? 83.810 -32.571 189.902 1.00 18.67 ? 146 THR B CG2 1 -ATOM 2233 N N . SER B 1 147 ? 85.847 -36.132 189.695 1.00 22.41 ? 147 SER B N 1 -ATOM 2234 C CA . SER B 1 147 ? 85.550 -37.311 188.905 1.00 24.82 ? 147 SER B CA 1 -ATOM 2235 C C . SER B 1 147 ? 85.351 -38.476 189.855 1.00 23.39 ? 147 SER B C 1 -ATOM 2236 O O . SER B 1 147 ? 85.984 -38.538 190.908 1.00 19.38 ? 147 SER B O 1 -ATOM 2237 C CB . SER B 1 147 ? 86.699 -37.599 187.933 1.00 28.82 ? 147 SER B CB 1 -ATOM 2238 O OG . SER B 1 147 ? 87.203 -38.913 188.102 1.00 36.40 ? 147 SER B OG 1 -ATOM 2239 N N . SER B 1 148 ? 84.456 -39.387 189.491 1.00 23.96 ? 148 SER B N 1 -ATOM 2240 C CA . SER B 1 148 ? 84.185 -40.548 190.324 1.00 22.44 ? 148 SER B CA 1 -ATOM 2241 C C . SER B 1 148 ? 85.501 -41.214 190.674 1.00 21.53 ? 148 SER B C 1 -ATOM 2242 O O . SER B 1 148 ? 86.374 -41.396 189.825 1.00 21.74 ? 148 SER B O 1 -ATOM 2243 C CB . SER B 1 148 ? 83.270 -41.523 189.595 1.00 23.34 ? 148 SER B CB 1 -ATOM 2244 O OG . SER B 1 148 ? 82.084 -40.862 189.188 1.00 30.48 ? 148 SER B OG 1 -ATOM 2245 N N . VAL B 1 149 ? 85.633 -41.558 191.945 1.00 18.73 ? 149 VAL B N 1 -ATOM 2246 C CA . VAL B 1 149 ? 86.832 -42.177 192.471 1.00 17.59 ? 149 VAL B CA 1 -ATOM 2247 C C . VAL B 1 149 ? 87.384 -43.370 191.671 1.00 17.69 ? 149 VAL B C 1 -ATOM 2248 O O . VAL B 1 149 ? 88.594 -43.588 191.629 1.00 17.25 ? 149 VAL B O 1 -ATOM 2249 C CB . VAL B 1 149 ? 86.580 -42.571 193.935 1.00 13.41 ? 149 VAL B CB 1 -ATOM 2250 C CG1 . VAL B 1 149 ? 86.906 -44.013 194.163 1.00 18.91 ? 149 VAL B CG1 1 -ATOM 2251 C CG2 . VAL B 1 149 ? 87.415 -41.689 194.835 1.00 20.39 ? 149 VAL B CG2 1 -ATOM 2252 N N . TRP B 1 150 ? 86.499 -44.126 191.030 1.00 19.62 ? 150 TRP B N 1 -ATOM 2253 C CA . TRP B 1 150 ? 86.883 -45.302 190.246 1.00 18.54 ? 150 TRP B CA 1 -ATOM 2254 C C . TRP B 1 150 ? 87.303 -44.986 188.807 1.00 18.20 ? 150 TRP B C 1 -ATOM 2255 O O . TRP B 1 150 ? 87.885 -45.825 188.124 1.00 21.18 ? 150 TRP B O 1 -ATOM 2256 C CB . TRP B 1 150 ? 85.710 -46.286 190.202 1.00 16.43 ? 150 TRP B CB 1 -ATOM 2257 C CG . TRP B 1 150 ? 84.470 -45.696 189.581 1.00 11.25 ? 150 TRP B CG 1 -ATOM 2258 C CD1 . TRP B 1 150 ? 83.391 -45.190 190.241 1.00 16.57 ? 150 TRP B CD1 1 -ATOM 2259 C CD2 . TRP B 1 150 ? 84.194 -45.536 188.184 1.00 12.83 ? 150 TRP B CD2 1 -ATOM 2260 N NE1 . TRP B 1 150 ? 82.458 -44.724 189.346 1.00 15.84 ? 150 TRP B NE1 1 -ATOM 2261 C CE2 . TRP B 1 150 ? 82.925 -44.924 188.076 1.00 12.42 ? 150 TRP B CE2 1 -ATOM 2262 C CE3 . TRP B 1 150 ? 84.894 -45.850 187.013 1.00 15.58 ? 150 TRP B CE3 1 -ATOM 2263 C CZ2 . TRP B 1 150 ? 82.342 -44.617 186.844 1.00 13.02 ? 150 TRP B CZ2 1 -ATOM 2264 C CZ3 . TRP B 1 150 ? 84.311 -45.543 185.783 1.00 15.31 ? 150 TRP B CZ3 1 -ATOM 2265 C CH2 . TRP B 1 150 ? 83.048 -44.933 185.712 1.00 11.52 ? 150 TRP B CH2 1 -ATOM 2266 N N . TYR B 1 151 ? 86.995 -43.781 188.347 1.00 18.05 ? 151 TYR B N 1 -ATOM 2267 C CA . TYR B 1 151 ? 87.311 -43.378 186.985 1.00 18.77 ? 151 TYR B CA 1 -ATOM 2268 C C . TYR B 1 151 ? 88.696 -42.759 186.849 1.00 22.12 ? 151 TYR B C 1 -ATOM 2269 O O . TYR B 1 151 ? 89.179 -42.107 187.775 1.00 27.27 ? 151 TYR B O 1 -ATOM 2270 C CB . TYR B 1 151 ? 86.263 -42.375 186.501 1.00 15.50 ? 151 TYR B CB 1 -ATOM 2271 C CG . TYR B 1 151 ? 86.526 -41.860 185.113 1.00 19.20 ? 151 TYR B CG 1 -ATOM 2272 C CD1 . TYR B 1 151 ? 86.042 -42.540 184.001 1.00 22.03 ? 151 TYR B CD1 1 -ATOM 2273 C CD2 . TYR B 1 151 ? 87.301 -40.720 184.904 1.00 23.39 ? 151 TYR B CD2 1 -ATOM 2274 C CE1 . TYR B 1 151 ? 86.325 -42.107 182.715 1.00 23.72 ? 151 TYR B CE1 1 -ATOM 2275 C CE2 . TYR B 1 151 ? 87.591 -40.279 183.616 1.00 25.50 ? 151 TYR B CE2 1 -ATOM 2276 C CZ . TYR B 1 151 ? 87.099 -40.983 182.532 1.00 24.75 ? 151 TYR B CZ 1 -ATOM 2277 O OH . TYR B 1 151 ? 87.389 -40.585 181.260 1.00 32.79 ? 151 TYR B OH 1 -ATOM 2278 N N . GLY B 1 152 ? 89.334 -42.958 185.697 1.00 22.05 ? 152 GLY B N 1 -ATOM 2279 C CA . GLY B 1 152 ? 90.645 -42.369 185.488 1.00 22.12 ? 152 GLY B CA 1 -ATOM 2280 C C . GLY B 1 152 ? 91.717 -43.165 184.762 1.00 24.41 ? 152 GLY B C 1 -ATOM 2281 O O . GLY B 1 152 ? 92.569 -42.573 184.106 1.00 27.92 ? 152 GLY B O 1 -ATOM 2282 N N . ALA B 1 153 ? 91.688 -44.491 184.872 1.00 24.45 ? 153 ALA B N 1 -ATOM 2283 C CA . ALA B 1 153 ? 92.690 -45.346 184.233 1.00 21.60 ? 153 ALA B CA 1 -ATOM 2284 C C . ALA B 1 153 ? 93.182 -44.862 182.869 1.00 22.37 ? 153 ALA B C 1 -ATOM 2285 O O . ALA B 1 153 ? 94.361 -45.003 182.553 1.00 24.68 ? 153 ALA B O 1 -ATOM 2286 C CB . ALA B 1 153 ? 92.160 -46.763 184.116 1.00 20.91 ? 153 ALA B CB 1 -ATOM 2287 N N . GLU B 1 154 ? 92.294 -44.292 182.060 1.00 21.49 ? 154 GLU B N 1 -ATOM 2288 C CA . GLU B 1 154 ? 92.682 -43.796 180.738 1.00 24.24 ? 154 GLU B CA 1 -ATOM 2289 C C . GLU B 1 154 ? 93.826 -42.790 180.836 1.00 24.13 ? 154 GLU B C 1 -ATOM 2290 O O . GLU B 1 154 ? 94.480 -42.486 179.844 1.00 25.61 ? 154 GLU B O 1 -ATOM 2291 C CB . GLU B 1 154 ? 91.493 -43.123 180.038 1.00 34.59 ? 154 GLU B CB 1 -ATOM 2292 C CG . GLU B 1 154 ? 90.232 -43.980 179.927 1.00 55.39 ? 154 GLU B CG 1 -ATOM 2293 C CD . GLU B 1 154 ? 89.443 -44.069 181.237 1.00 64.76 ? 154 GLU B CD 1 -ATOM 2294 O OE1 . GLU B 1 154 ? 89.773 -43.340 182.202 1.00 65.26 ? 154 GLU B OE1 1 -ATOM 2295 O OE2 . GLU B 1 154 ? 88.487 -44.875 181.301 1.00 69.73 ? 154 GLU B OE2 1 -ATOM 2296 N N . GLY B 1 155 ? 94.066 -42.277 182.036 1.00 23.67 ? 155 GLY B N 1 -ATOM 2297 C CA . GLY B 1 155 ? 95.120 -41.301 182.223 1.00 22.38 ? 155 GLY B CA 1 -ATOM 2298 C C . GLY B 1 155 ? 96.530 -41.851 182.190 1.00 26.48 ? 155 GLY B C 1 -ATOM 2299 O O . GLY B 1 155 ? 97.487 -41.083 182.161 1.00 30.19 ? 155 GLY B O 1 -ATOM 2300 N N . CYS B 1 156 ? 96.679 -43.170 182.195 1.00 28.62 ? 156 CYS B N 1 -ATOM 2301 C CA . CYS B 1 156 ? 98.010 -43.767 182.165 1.00 31.24 ? 156 CYS B CA 1 -ATOM 2302 C C . CYS B 1 156 ? 98.739 -43.371 180.889 1.00 31.13 ? 156 CYS B C 1 -ATOM 2303 O O . CYS B 1 156 ? 99.968 -43.441 180.812 1.00 35.93 ? 156 CYS B O 1 -ATOM 2304 C CB . CYS B 1 156 ? 97.917 -45.290 182.242 1.00 28.89 ? 156 CYS B CB 1 -ATOM 2305 S SG . CYS B 1 156 ? 97.007 -46.019 180.879 1.00 28.62 ? 156 CYS B SG 1 -ATOM 2306 N N . HIS B 1 157 ? 97.982 -42.961 179.880 1.00 29.31 ? 157 HIS B N 1 -ATOM 2307 C CA . HIS B 1 157 ? 98.593 -42.555 178.631 1.00 31.12 ? 157 HIS B CA 1 -ATOM 2308 C C . HIS B 1 157 ? 99.268 -41.210 178.810 1.00 33.26 ? 157 HIS B C 1 -ATOM 2309 O O . HIS B 1 157 ? 100.180 -40.866 178.072 1.00 36.72 ? 157 HIS B O 1 -ATOM 2310 C CB . HIS B 1 157 ? 97.543 -42.484 177.537 1.00 29.54 ? 157 HIS B CB 1 -ATOM 2311 C CG . HIS B 1 157 ? 96.908 -43.807 177.248 1.00 38.06 ? 157 HIS B CG 1 -ATOM 2312 N ND1 . HIS B 1 157 ? 95.688 -44.163 177.747 1.00 42.66 ? 157 HIS B ND1 1 -ATOM 2313 C CD2 . HIS B 1 157 ? 97.397 -44.886 176.585 1.00 39.43 ? 157 HIS B CD2 1 -ATOM 2314 C CE1 . HIS B 1 157 ? 95.434 -45.422 177.413 1.00 41.12 ? 157 HIS B CE1 1 -ATOM 2315 N NE2 . HIS B 1 157 ? 96.443 -45.880 176.715 1.00 44.76 ? 157 HIS B NE2 1 -ATOM 2316 N N . LEU B 1 158 ? 98.821 -40.444 179.794 1.00 35.24 ? 158 LEU B N 1 -ATOM 2317 C CA . LEU B 1 158 ? 99.439 -39.160 180.039 1.00 31.97 ? 158 LEU B CA 1 -ATOM 2318 C C . LEU B 1 158 ? 100.833 -39.380 180.556 1.00 33.32 ? 158 LEU B C 1 -ATOM 2319 O O . LEU B 1 158 ? 101.759 -38.654 180.201 1.00 39.51 ? 158 LEU B O 1 -ATOM 2320 C CB . LEU B 1 158 ? 98.670 -38.370 181.080 1.00 28.42 ? 158 LEU B CB 1 -ATOM 2321 C CG . LEU B 1 158 ? 97.923 -37.161 180.545 1.00 24.02 ? 158 LEU B CG 1 -ATOM 2322 C CD1 . LEU B 1 158 ? 97.494 -36.298 181.702 1.00 22.29 ? 158 LEU B CD1 1 -ATOM 2323 C CD2 . LEU B 1 158 ? 98.815 -36.389 179.599 1.00 33.74 ? 158 LEU B CD2 1 -ATOM 2324 N N . LEU B 1 159 ? 100.975 -40.375 181.425 1.00 33.54 ? 159 LEU B N 1 -ATOM 2325 C CA . LEU B 1 159 ? 102.273 -40.697 182.006 1.00 36.37 ? 159 LEU B CA 1 -ATOM 2326 C C . LEU B 1 159 ? 103.276 -40.963 180.901 1.00 41.26 ? 159 LEU B C 1 -ATOM 2327 O O . LEU B 1 159 ? 104.241 -40.232 180.734 1.00 45.10 ? 159 LEU B O 1 -ATOM 2328 C CB . LEU B 1 159 ? 102.171 -41.943 182.868 1.00 33.37 ? 159 LEU B CB 1 -ATOM 2329 C CG . LEU B 1 159 ? 101.308 -41.853 184.124 1.00 30.07 ? 159 LEU B CG 1 -ATOM 2330 C CD1 . LEU B 1 159 ? 101.361 -43.202 184.797 1.00 32.97 ? 159 LEU B CD1 1 -ATOM 2331 C CD2 . LEU B 1 159 ? 101.801 -40.752 185.061 1.00 27.60 ? 159 LEU B CD2 1 -ATOM 2332 N N . SER B 1 160 ? 103.042 -42.037 180.159 1.00 48.15 ? 160 SER B N 1 -ATOM 2333 C CA . SER B 1 160 ? 103.920 -42.415 179.064 1.00 49.71 ? 160 SER B CA 1 -ATOM 2334 C C . SER B 1 160 ? 103.433 -41.670 177.838 1.00 47.47 ? 160 SER B C 1 -ATOM 2335 O O . SER B 1 160 ? 102.376 -42.007 177.313 1.00 54.46 ? 160 SER B O 1 -ATOM 2336 C CB . SER B 1 160 ? 103.824 -43.931 178.828 1.00 54.69 ? 160 SER B CB 1 -ATOM 2337 O OG . SER B 1 160 ? 102.468 -44.371 178.800 1.00 55.67 ? 160 SER B OG 1 -ATOM 2338 N N . GLY B 1 161 ? 104.166 -40.660 177.376 1.00 43.76 ? 161 GLY B N 1 -ATOM 2339 C CA . GLY B 1 161 ? 103.702 -39.939 176.197 1.00 47.98 ? 161 GLY B CA 1 -ATOM 2340 C C . GLY B 1 161 ? 102.702 -38.876 176.589 1.00 48.62 ? 161 GLY B C 1 -ATOM 2341 O O . GLY B 1 161 ? 103.090 -37.890 177.203 1.00 55.54 ? 161 GLY B O 1 -ATOM 2342 N N . GLY B 1 162 ? 101.428 -39.040 176.251 1.00 42.47 ? 162 GLY B N 1 -ATOM 2343 C CA . GLY B 1 162 ? 100.488 -38.025 176.679 1.00 45.49 ? 162 GLY B CA 1 -ATOM 2344 C C . GLY B 1 162 ? 99.413 -37.728 175.685 1.00 45.57 ? 162 GLY B C 1 -ATOM 2345 O O . GLY B 1 162 ? 99.676 -37.152 174.647 1.00 42.20 ? 162 GLY B O 1 -ATOM 2346 N N . SER B 1 163 ? 98.194 -38.110 175.996 1.00 49.40 ? 163 SER B N 1 -ATOM 2347 C CA . SER B 1 163 ? 97.116 -37.838 175.086 1.00 49.48 ? 163 SER B CA 1 -ATOM 2348 C C . SER B 1 163 ? 95.910 -37.596 175.965 1.00 52.50 ? 163 SER B C 1 -ATOM 2349 O O . SER B 1 163 ? 94.834 -38.105 175.705 1.00 52.20 ? 163 SER B O 1 -ATOM 2350 C CB . SER B 1 163 ? 96.910 -39.036 174.172 1.00 47.86 ? 163 SER B CB 1 -ATOM 2351 O OG . SER B 1 163 ? 96.022 -38.715 173.116 1.00 54.96 ? 163 SER B OG 1 -ATOM 2352 N N . ALA B 1 164 ? 96.109 -36.798 177.008 1.00 53.93 ? 164 ALA B N 1 -ATOM 2353 C CA . ALA B 1 164 ? 95.064 -36.468 177.970 1.00 53.95 ? 164 ALA B CA 1 -ATOM 2354 C C . ALA B 1 164 ? 93.669 -36.403 177.379 1.00 57.25 ? 164 ALA B C 1 -ATOM 2355 O O . ALA B 1 164 ? 93.253 -35.352 176.933 1.00 59.49 ? 164 ALA B O 1 -ATOM 2356 C CB . ALA B 1 164 ? 95.373 -35.137 178.651 1.00 39.89 ? 164 ALA B CB 1 -ATOM 2357 N N . ARG B 1 165 ? 92.943 -37.501 177.348 1.00 60.16 ? 165 ARG B N 1 -ATOM 2358 C CA . ARG B 1 165 ? 91.592 -37.444 176.846 1.00 61.77 ? 165 ARG B CA 1 -ATOM 2359 C C . ARG B 1 165 ? 90.976 -38.395 177.836 1.00 58.72 ? 165 ARG B C 1 -ATOM 2360 O O . ARG B 1 165 ? 91.344 -39.575 177.887 1.00 54.10 ? 165 ARG B O 1 -ATOM 2361 C CB . ARG B 1 165 ? 91.524 -38.004 175.415 1.00 66.02 ? 165 ARG B CB 1 -ATOM 2362 C CG . ARG B 1 165 ? 91.749 -36.932 174.372 1.00 79.58 ? 165 ARG B CG 1 -ATOM 2363 C CD . ARG B 1 165 ? 91.145 -37.269 173.037 1.00 86.98 ? 165 ARG B CD 1 -ATOM 2364 N NE . ARG B 1 165 ? 91.508 -36.222 172.078 1.00 98.37 ? 165 ARG B NE 1 -ATOM 2365 C CZ . ARG B 1 165 ? 91.336 -36.288 170.759 1.00 98.28 ? 165 ARG B CZ 1 -ATOM 2366 N NH1 . ARG B 1 165 ? 90.788 -37.365 170.199 1.00 99.31 ? 165 ARG B NH1 1 -ATOM 2367 N NH2 . ARG B 1 165 ? 91.726 -35.267 169.998 1.00 93.71 ? 165 ARG B NH2 1 -ATOM 2368 N N . ASN B 1 166 ? 90.060 -37.874 178.640 1.00 57.60 ? 166 ASN B N 1 -ATOM 2369 C CA . ASN B 1 166 ? 89.424 -38.710 179.632 1.00 53.11 ? 166 ASN B CA 1 -ATOM 2370 C C . ASN B 1 166 ? 90.467 -39.092 180.646 1.00 47.07 ? 166 ASN B C 1 -ATOM 2371 O O . ASN B 1 166 ? 90.518 -40.217 181.138 1.00 47.47 ? 166 ASN B O 1 -ATOM 2372 C CB . ASN B 1 166 ? 88.829 -39.986 179.002 1.00 53.86 ? 166 ASN B CB 1 -ATOM 2373 C CG . ASN B 1 166 ? 88.426 -39.803 177.555 1.00 52.74 ? 166 ASN B CG 1 -ATOM 2374 O OD1 . ASN B 1 166 ? 87.691 -38.881 177.203 1.00 55.68 ? 166 ASN B OD1 1 -ATOM 2375 N ND2 . ASN B 1 166 ? 88.913 -40.706 176.696 1.00 49.07 ? 166 ASN B ND2 1 -ATOM 2376 N N . ALA B 1 167 ? 91.297 -38.103 180.936 1.00 40.45 ? 167 ALA B N 1 -ATOM 2377 C CA . ALA B 1 167 ? 92.369 -38.203 181.916 1.00 35.08 ? 167 ALA B CA 1 -ATOM 2378 C C . ALA B 1 167 ? 91.852 -37.336 183.055 1.00 33.26 ? 167 ALA B C 1 -ATOM 2379 O O . ALA B 1 167 ? 91.085 -36.407 182.820 1.00 41.26 ? 167 ALA B O 1 -ATOM 2380 C CB . ALA B 1 167 ? 93.613 -37.607 181.345 1.00 31.39 ? 167 ALA B CB 1 -ATOM 2381 N N . VAL B 1 168 ? 92.221 -37.619 184.288 1.00 22.46 ? 168 VAL B N 1 -ATOM 2382 C CA . VAL B 1 168 ? 91.697 -36.782 185.355 1.00 22.58 ? 168 VAL B CA 1 -ATOM 2383 C C . VAL B 1 168 ? 92.906 -35.971 185.849 1.00 24.39 ? 168 VAL B C 1 -ATOM 2384 O O . VAL B 1 168 ? 93.656 -36.415 186.716 1.00 16.47 ? 168 VAL B O 1 -ATOM 2385 C CB . VAL B 1 168 ? 91.063 -37.692 186.441 1.00 16.16 ? 168 VAL B CB 1 -ATOM 2386 C CG1 . VAL B 1 168 ? 90.900 -36.949 187.752 1.00 7.25 ? 168 VAL B CG1 1 -ATOM 2387 C CG2 . VAL B 1 168 ? 89.718 -38.212 185.927 1.00 15.27 ? 168 VAL B CG2 1 -ATOM 2388 N N . VAL B 1 169 ? 93.126 -34.795 185.260 1.00 25.45 ? 169 VAL B N 1 -ATOM 2389 C CA . VAL B 1 169 ? 94.278 -33.994 185.642 1.00 21.27 ? 169 VAL B CA 1 -ATOM 2390 C C . VAL B 1 169 ? 93.912 -32.678 186.286 1.00 24.78 ? 169 VAL B C 1 -ATOM 2391 O O . VAL B 1 169 ? 92.842 -32.126 186.034 1.00 25.01 ? 169 VAL B O 1 -ATOM 2392 C CB . VAL B 1 169 ? 95.191 -33.662 184.431 1.00 18.75 ? 169 VAL B CB 1 -ATOM 2393 C CG1 . VAL B 1 169 ? 96.617 -33.501 184.892 1.00 26.00 ? 169 VAL B CG1 1 -ATOM 2394 C CG2 . VAL B 1 169 ? 95.089 -34.707 183.363 1.00 19.01 ? 169 VAL B CG2 1 -ATOM 2395 N N . ALA B 1 170 ? 94.805 -32.186 187.137 1.00 24.90 ? 170 ALA B N 1 -ATOM 2396 C CA . ALA B 1 170 ? 94.605 -30.891 187.774 1.00 24.79 ? 170 ALA B CA 1 -ATOM 2397 C C . ALA B 1 170 ? 95.850 -30.093 187.391 1.00 25.31 ? 170 ALA B C 1 -ATOM 2398 O O . ALA B 1 170 ? 96.939 -30.325 187.919 1.00 29.82 ? 170 ALA B O 1 -ATOM 2399 C CB . ALA B 1 170 ? 94.498 -31.056 189.283 1.00 22.51 ? 170 ALA B CB 1 -ATOM 2400 N N . SER B 1 171 ? 95.687 -29.179 186.441 1.00 23.25 ? 171 SER B N 1 -ATOM 2401 C CA . SER B 1 171 ? 96.793 -28.357 185.959 1.00 22.19 ? 171 SER B CA 1 -ATOM 2402 C C . SER B 1 171 ? 96.986 -27.086 186.764 1.00 24.25 ? 171 SER B C 1 -ATOM 2403 O O . SER B 1 171 ? 96.021 -26.402 187.107 1.00 27.51 ? 171 SER B O 1 -ATOM 2404 C CB . SER B 1 171 ? 96.568 -27.981 184.502 1.00 19.53 ? 171 SER B CB 1 -ATOM 2405 O OG . SER B 1 171 ? 96.991 -29.025 183.657 1.00 33.33 ? 171 SER B OG 1 -ATOM 2406 N N . MET B 1 172 ? 98.241 -26.776 187.062 1.00 21.10 ? 172 MET B N 1 -ATOM 2407 C CA . MET B 1 172 ? 98.567 -25.587 187.825 1.00 21.87 ? 172 MET B CA 1 -ATOM 2408 C C . MET B 1 172 ? 98.875 -24.437 186.879 1.00 26.70 ? 172 MET B C 1 -ATOM 2409 O O . MET B 1 172 ? 99.432 -24.647 185.804 1.00 28.88 ? 172 MET B O 1 -ATOM 2410 C CB . MET B 1 172 ? 99.779 -25.845 188.715 1.00 21.58 ? 172 MET B CB 1 -ATOM 2411 C CG . MET B 1 172 ? 100.268 -24.608 189.445 1.00 26.26 ? 172 MET B CG 1 -ATOM 2412 S SD . MET B 1 172 ? 101.784 -24.891 190.365 1.00 35.05 ? 172 MET B SD 1 -ATOM 2413 C CE . MET B 1 172 ? 102.936 -24.017 189.347 1.00 27.20 ? 172 MET B CE 1 -ATOM 2414 N N . ASP B 1 173 ? 98.508 -23.223 187.283 1.00 26.29 ? 173 ASP B N 1 -ATOM 2415 C CA . ASP B 1 173 ? 98.764 -22.035 186.480 1.00 28.83 ? 173 ASP B CA 1 -ATOM 2416 C C . ASP B 1 173 ? 100.246 -21.693 186.594 1.00 33.16 ? 173 ASP B C 1 -ATOM 2417 O O . ASP B 1 173 ? 100.687 -21.143 187.599 1.00 37.66 ? 173 ASP B O 1 -ATOM 2418 C CB . ASP B 1 173 ? 97.926 -20.869 186.993 1.00 30.08 ? 173 ASP B CB 1 -ATOM 2419 C CG . ASP B 1 173 ? 97.861 -19.726 186.006 1.00 39.60 ? 173 ASP B CG 1 -ATOM 2420 O OD1 . ASP B 1 173 ? 98.320 -19.906 184.857 1.00 43.36 ? 173 ASP B OD1 1 -ATOM 2421 O OD2 . ASP B 1 173 ? 97.351 -18.647 186.379 1.00 43.64 ? 173 ASP B OD2 1 -ATOM 2422 N N . CYS B 1 174 ? 101.014 -22.024 185.563 1.00 33.35 ? 174 CYS B N 1 -ATOM 2423 C CA . CYS B 1 174 ? 102.446 -21.768 185.571 1.00 32.49 ? 174 CYS B CA 1 -ATOM 2424 C C . CYS B 1 174 ? 102.831 -20.520 184.817 1.00 37.94 ? 174 CYS B C 1 -ATOM 2425 O O . CYS B 1 174 ? 103.832 -19.885 185.136 1.00 43.87 ? 174 CYS B O 1 -ATOM 2426 C CB . CYS B 1 174 ? 103.187 -22.952 184.982 1.00 29.35 ? 174 CYS B CB 1 -ATOM 2427 S SG . CYS B 1 174 ? 103.163 -24.340 186.067 1.00 29.30 ? 174 CYS B SG 1 -ATOM 2428 N N . SER B 1 175 ? 102.058 -20.176 183.797 1.00 41.77 ? 175 SER B N 1 -ATOM 2429 C CA . SER B 1 175 ? 102.353 -18.973 183.043 1.00 44.90 ? 175 SER B CA 1 -ATOM 2430 C C . SER B 1 175 ? 102.414 -17.870 184.083 1.00 49.87 ? 175 SER B C 1 -ATOM 2431 O O . SER B 1 175 ? 101.653 -17.879 185.052 1.00 56.56 ? 175 SER B O 1 -ATOM 2432 C CB . SER B 1 175 ? 101.231 -18.675 182.055 1.00 45.94 ? 175 SER B CB 1 -ATOM 2433 O OG . SER B 1 175 ? 100.092 -18.179 182.737 1.00 46.33 ? 175 SER B OG 1 -ATOM 2434 N N . ARG B 1 176 ? 103.325 -16.928 183.900 1.00 48.88 ? 176 ARG B N 1 -ATOM 2435 C CA . ARG B 1 176 ? 103.450 -15.825 184.842 1.00 51.51 ? 176 ARG B CA 1 -ATOM 2436 C C . ARG B 1 176 ? 103.912 -16.254 186.248 1.00 44.85 ? 176 ARG B C 1 -ATOM 2437 O O . ARG B 1 176 ? 103.778 -15.498 187.208 1.00 44.44 ? 176 ARG B O 1 -ATOM 2438 C CB . ARG B 1 176 ? 102.129 -15.027 184.913 1.00 53.81 ? 176 ARG B CB 1 -ATOM 2439 C CG . ARG B 1 176 ? 101.548 -14.628 183.537 1.00 59.11 ? 176 ARG B CG 1 -ATOM 2440 C CD . ARG B 1 176 ? 101.720 -13.134 183.197 1.00 64.23 ? 176 ARG B CD 1 -ATOM 2441 N NE . ARG B 1 176 ? 100.517 -12.551 182.579 1.00 65.31 ? 176 ARG B NE 1 -ATOM 2442 C CZ . ARG B 1 176 ? 100.394 -11.277 182.196 1.00 59.57 ? 176 ARG B CZ 1 -ATOM 2443 N NH1 . ARG B 1 176 ? 101.398 -10.421 182.364 1.00 50.92 ? 176 ARG B NH1 1 -ATOM 2444 N NH2 . ARG B 1 176 ? 99.260 -10.850 181.653 1.00 44.31 ? 176 ARG B NH2 1 -ATOM 2445 N N . VAL B 1 177 ? 104.436 -17.472 186.374 1.00 40.90 ? 177 VAL B N 1 -ATOM 2446 C CA . VAL B 1 177 ? 104.992 -17.923 187.655 1.00 39.41 ? 177 VAL B CA 1 -ATOM 2447 C C . VAL B 1 177 ? 106.483 -17.666 187.436 1.00 39.66 ? 177 VAL B C 1 -ATOM 2448 O O . VAL B 1 177 ? 107.076 -18.180 186.484 1.00 40.23 ? 177 VAL B O 1 -ATOM 2449 C CB . VAL B 1 177 ? 104.782 -19.442 187.930 1.00 39.30 ? 177 VAL B CB 1 -ATOM 2450 C CG1 . VAL B 1 177 ? 105.774 -19.923 188.989 1.00 30.42 ? 177 VAL B CG1 1 -ATOM 2451 C CG2 . VAL B 1 177 ? 103.366 -19.697 188.420 1.00 42.72 ? 177 VAL B CG2 1 -ATOM 2452 N N . GLY B 1 178 ? 107.089 -16.866 188.302 1.00 35.89 ? 178 GLY B N 1 -ATOM 2453 C CA . GLY B 1 178 ? 108.488 -16.543 188.110 1.00 34.06 ? 178 GLY B CA 1 -ATOM 2454 C C . GLY B 1 178 ? 109.500 -17.460 188.753 1.00 34.71 ? 178 GLY B C 1 -ATOM 2455 O O . GLY B 1 178 ? 109.162 -18.492 189.341 1.00 36.30 ? 178 GLY B O 1 -ATOM 2456 N N . TRP B 1 179 ? 110.761 -17.065 188.634 1.00 30.04 ? 179 TRP B N 1 -ATOM 2457 C CA . TRP B 1 179 ? 111.860 -17.821 189.203 1.00 26.84 ? 179 TRP B CA 1 -ATOM 2458 C C . TRP B 1 179 ? 111.786 -17.825 190.722 1.00 24.01 ? 179 TRP B C 1 -ATOM 2459 O O . TRP B 1 179 ? 111.911 -16.782 191.353 1.00 23.62 ? 179 TRP B O 1 -ATOM 2460 C CB . TRP B 1 179 ? 113.184 -17.216 188.743 1.00 23.79 ? 179 TRP B CB 1 -ATOM 2461 C CG . TRP B 1 179 ? 113.518 -17.604 187.354 1.00 23.57 ? 179 TRP B CG 1 -ATOM 2462 C CD1 . TRP B 1 179 ? 113.297 -16.878 186.222 1.00 26.32 ? 179 TRP B CD1 1 -ATOM 2463 C CD2 . TRP B 1 179 ? 114.068 -18.854 186.929 1.00 25.75 ? 179 TRP B CD2 1 -ATOM 2464 N NE1 . TRP B 1 179 ? 113.672 -17.601 185.112 1.00 30.45 ? 179 TRP B NE1 1 -ATOM 2465 C CE2 . TRP B 1 179 ? 114.149 -18.818 185.519 1.00 24.86 ? 179 TRP B CE2 1 -ATOM 2466 C CE3 . TRP B 1 179 ? 114.500 -20.005 187.606 1.00 22.82 ? 179 TRP B CE3 1 -ATOM 2467 C CZ2 . TRP B 1 179 ? 114.642 -19.887 184.770 1.00 21.89 ? 179 TRP B CZ2 1 -ATOM 2468 C CZ3 . TRP B 1 179 ? 114.989 -21.068 186.865 1.00 21.28 ? 179 TRP B CZ3 1 -ATOM 2469 C CH2 . TRP B 1 179 ? 115.057 -21.001 185.456 1.00 26.05 ? 179 TRP B CH2 1 -ATOM 2470 N N . LYS B 1 180 ? 111.556 -18.997 191.305 1.00 24.40 ? 180 LYS B N 1 -ATOM 2471 C CA . LYS B 1 180 ? 111.491 -19.121 192.757 1.00 23.31 ? 180 LYS B CA 1 -ATOM 2472 C C . LYS B 1 180 ? 112.784 -19.773 193.233 1.00 21.82 ? 180 LYS B C 1 -ATOM 2473 O O . LYS B 1 180 ? 113.519 -20.363 192.445 1.00 27.39 ? 180 LYS B O 1 -ATOM 2474 C CB . LYS B 1 180 ? 110.281 -19.965 193.179 1.00 13.95 ? 180 LYS B CB 1 -ATOM 2475 C CG . LYS B 1 180 ? 108.987 -19.562 192.487 1.00 30.92 ? 180 LYS B CG 1 -ATOM 2476 C CD . LYS B 1 180 ? 108.508 -18.166 192.938 1.00 49.86 ? 180 LYS B CD 1 -ATOM 2477 C CE . LYS B 1 180 ? 107.015 -17.903 192.627 1.00 53.26 ? 180 LYS B CE 1 -ATOM 2478 N NZ . LYS B 1 180 ? 106.128 -17.880 193.848 1.00 44.10 ? 180 LYS B NZ 1 -ATOM 2479 N N . ARG B 1 181 ? 113.073 -19.653 194.519 1.00 20.15 ? 181 ARG B N 1 -ATOM 2480 C CA . ARG B 1 181 ? 114.281 -20.240 195.071 1.00 17.05 ? 181 ARG B CA 1 -ATOM 2481 C C . ARG B 1 181 ? 114.000 -21.662 195.524 1.00 16.34 ? 181 ARG B C 1 -ATOM 2482 O O . ARG B 1 181 ? 113.028 -21.911 196.228 1.00 21.42 ? 181 ARG B O 1 -ATOM 2483 C CB . ARG B 1 181 ? 114.783 -19.402 196.255 1.00 8.21 ? 181 ARG B CB 1 -ATOM 2484 C CG . ARG B 1 181 ? 115.866 -18.407 195.875 1.00 16.17 ? 181 ARG B CG 1 -ATOM 2485 C CD . ARG B 1 181 ? 115.729 -17.092 196.614 1.00 17.26 ? 181 ARG B CD 1 -ATOM 2486 N NE . ARG B 1 181 ? 115.553 -15.949 195.714 1.00 21.44 ? 181 ARG B NE 1 -ATOM 2487 C CZ . ARG B 1 181 ? 116.314 -14.859 195.729 1.00 25.86 ? 181 ARG B CZ 1 -ATOM 2488 N NH1 . ARG B 1 181 ? 117.312 -14.756 196.593 1.00 40.58 ? 181 ARG B NH1 1 -ATOM 2489 N NH2 . ARG B 1 181 ? 116.065 -13.854 194.903 1.00 32.95 ? 181 ARG B NH2 1 -ATOM 2490 N N . VAL B 1 182 ? 114.840 -22.600 195.102 1.00 15.94 ? 182 VAL B N 1 -ATOM 2491 C CA . VAL B 1 182 ? 114.692 -23.995 195.504 1.00 10.70 ? 182 VAL B CA 1 -ATOM 2492 C C . VAL B 1 182 ? 114.951 -24.093 197.011 1.00 18.20 ? 182 VAL B C 1 -ATOM 2493 O O . VAL B 1 182 ? 115.991 -23.665 197.496 1.00 21.45 ? 182 VAL B O 1 -ATOM 2494 C CB . VAL B 1 182 ? 115.710 -24.894 194.771 1.00 4.51 ? 182 VAL B CB 1 -ATOM 2495 C CG1 . VAL B 1 182 ? 115.804 -26.244 195.449 1.00 2.61 ? 182 VAL B CG1 1 -ATOM 2496 C CG2 . VAL B 1 182 ? 115.311 -25.056 193.325 1.00 4.53 ? 182 VAL B CG2 1 -ATOM 2497 N N . THR B 1 183 ? 114.002 -24.638 197.759 1.00 23.58 ? 183 THR B N 1 -ATOM 2498 C CA . THR B 1 183 ? 114.191 -24.776 199.197 1.00 24.63 ? 183 THR B CA 1 -ATOM 2499 C C . THR B 1 183 ? 113.956 -26.228 199.573 1.00 25.96 ? 183 THR B C 1 -ATOM 2500 O O . THR B 1 183 ? 113.411 -27.003 198.781 1.00 31.53 ? 183 THR B O 1 -ATOM 2501 C CB . THR B 1 183 ? 113.220 -23.882 199.981 1.00 23.69 ? 183 THR B CB 1 -ATOM 2502 O OG1 . THR B 1 183 ? 111.917 -24.479 199.998 1.00 23.40 ? 183 THR B OG1 1 -ATOM 2503 C CG2 . THR B 1 183 ? 113.133 -22.513 199.332 1.00 22.24 ? 183 THR B CG2 1 -ATOM 2504 N N . SER B 1 184 ? 114.373 -26.596 200.777 1.00 23.05 ? 184 SER B N 1 -ATOM 2505 C CA . SER B 1 184 ? 114.216 -27.965 201.246 1.00 25.18 ? 184 SER B CA 1 -ATOM 2506 C C . SER B 1 184 ? 113.036 -28.071 202.189 1.00 26.02 ? 184 SER B C 1 -ATOM 2507 O O . SER B 1 184 ? 112.654 -29.166 202.597 1.00 28.19 ? 184 SER B O 1 -ATOM 2508 C CB . SER B 1 184 ? 115.476 -28.416 201.972 1.00 21.49 ? 184 SER B CB 1 -ATOM 2509 O OG . SER B 1 184 ? 115.759 -27.528 203.035 1.00 31.85 ? 184 SER B OG 1 -ATOM 2510 N N . SER B 1 185 ? 112.453 -26.928 202.530 1.00 25.11 ? 185 SER B N 1 -ATOM 2511 C CA . SER B 1 185 ? 111.322 -26.915 203.439 1.00 22.43 ? 185 SER B CA 1 -ATOM 2512 C C . SER B 1 185 ? 110.405 -25.722 203.236 1.00 24.13 ? 185 SER B C 1 -ATOM 2513 O O . SER B 1 185 ? 110.614 -24.894 202.350 1.00 24.14 ? 185 SER B O 1 -ATOM 2514 C CB . SER B 1 185 ? 111.818 -26.913 204.872 1.00 21.02 ? 185 SER B CB 1 -ATOM 2515 O OG . SER B 1 185 ? 112.112 -25.590 205.273 1.00 21.88 ? 185 SER B OG 1 -ATOM 2516 N N . ILE B 1 186 ? 109.393 -25.648 204.091 1.00 26.42 ? 186 ILE B N 1 -ATOM 2517 C CA . ILE B 1 186 ? 108.388 -24.597 204.056 1.00 24.92 ? 186 ILE B CA 1 -ATOM 2518 C C . ILE B 1 186 ? 108.315 -23.950 205.429 1.00 28.23 ? 186 ILE B C 1 -ATOM 2519 O O . ILE B 1 186 ? 108.228 -24.643 206.437 1.00 37.63 ? 186 ILE B O 1 -ATOM 2520 C CB . ILE B 1 186 ? 106.994 -25.200 203.724 1.00 23.22 ? 186 ILE B CB 1 -ATOM 2521 C CG1 . ILE B 1 186 ? 106.893 -25.458 202.225 1.00 28.59 ? 186 ILE B CG1 1 -ATOM 2522 C CG2 . ILE B 1 186 ? 105.873 -24.293 204.210 1.00 11.17 ? 186 ILE B CG2 1 -ATOM 2523 C CD1 . ILE B 1 186 ? 105.814 -24.655 201.531 1.00 43.65 ? 186 ILE B CD1 1 -ATOM 2524 N N . PRO B 1 187 ? 108.375 -22.616 205.495 1.00 27.23 ? 187 PRO B N 1 -ATOM 2525 C CA . PRO B 1 187 ? 108.293 -21.976 206.809 1.00 32.47 ? 187 PRO B CA 1 -ATOM 2526 C C . PRO B 1 187 ? 106.815 -21.748 207.160 1.00 40.54 ? 187 PRO B C 1 -ATOM 2527 O O . PRO B 1 187 ? 106.333 -20.615 207.120 1.00 47.66 ? 187 PRO B O 1 -ATOM 2528 C CB . PRO B 1 187 ? 109.051 -20.671 206.603 1.00 26.04 ? 187 PRO B CB 1 -ATOM 2529 C CG . PRO B 1 187 ? 108.850 -20.344 205.150 1.00 20.95 ? 187 PRO B CG 1 -ATOM 2530 C CD . PRO B 1 187 ? 108.545 -21.632 204.412 1.00 26.47 ? 187 PRO B CD 1 -ATOM 2531 N N . SER B 1 188 ? 106.099 -22.824 207.492 1.00 48.41 ? 188 SER B N 1 -ATOM 2532 C CA . SER B 1 188 ? 104.663 -22.751 207.813 1.00 53.91 ? 188 SER B CA 1 -ATOM 2533 C C . SER B 1 188 ? 104.329 -21.853 208.994 1.00 56.76 ? 188 SER B C 1 -ATOM 2534 O O . SER B 1 188 ? 103.259 -21.247 209.047 1.00 57.55 ? 188 SER B O 1 -ATOM 2535 C CB . SER B 1 188 ? 104.102 -24.148 208.095 1.00 51.70 ? 188 SER B CB 1 -ATOM 2536 O OG . SER B 1 188 ? 104.867 -25.150 207.452 1.00 52.85 ? 188 SER B OG 1 -ATOM 2537 N N . SER B 1 189 ? 105.260 -21.788 209.937 1.00 59.49 ? 189 SER B N 1 -ATOM 2538 C CA . SER B 1 189 ? 105.138 -20.995 211.154 1.00 56.31 ? 189 SER B CA 1 -ATOM 2539 C C . SER B 1 189 ? 105.256 -19.487 210.906 1.00 52.86 ? 189 SER B C 1 -ATOM 2540 O O . SER B 1 189 ? 105.302 -18.700 211.850 1.00 52.34 ? 189 SER B O 1 -ATOM 2541 C CB . SER B 1 189 ? 106.253 -21.418 212.098 1.00 61.91 ? 189 SER B CB 1 -ATOM 2542 O OG . SER B 1 189 ? 107.437 -21.652 211.339 1.00 63.59 ? 189 SER B OG 1 -ATOM 2543 N N . VAL B 1 190 ? 105.309 -19.082 209.644 1.00 46.81 ? 190 VAL B N 1 -ATOM 2544 C CA . VAL B 1 190 ? 105.470 -17.674 209.329 1.00 44.02 ? 190 VAL B CA 1 -ATOM 2545 C C . VAL B 1 190 ? 104.314 -17.097 208.550 1.00 37.23 ? 190 VAL B C 1 -ATOM 2546 O O . VAL B 1 190 ? 103.424 -17.823 208.111 1.00 40.88 ? 190 VAL B O 1 -ATOM 2547 C CB . VAL B 1 190 ? 106.764 -17.449 208.524 1.00 54.74 ? 190 VAL B CB 1 -ATOM 2548 C CG1 . VAL B 1 190 ? 107.380 -16.076 208.858 1.00 56.49 ? 190 VAL B CG1 1 -ATOM 2549 C CG2 . VAL B 1 190 ? 107.752 -18.557 208.845 1.00 63.04 ? 190 VAL B CG2 1 -ATOM 2550 N N . ASP B 1 191 ? 104.331 -15.777 208.394 1.00 28.26 ? 191 ASP B N 1 -ATOM 2551 C CA . ASP B 1 191 ? 103.297 -15.086 207.652 1.00 23.69 ? 191 ASP B CA 1 -ATOM 2552 C C . ASP B 1 191 ? 103.137 -15.764 206.296 1.00 25.46 ? 191 ASP B C 1 -ATOM 2553 O O . ASP B 1 191 ? 104.119 -16.021 205.589 1.00 27.63 ? 191 ASP B O 1 -ATOM 2554 C CB . ASP B 1 191 ? 103.679 -13.622 207.451 1.00 27.89 ? 191 ASP B CB 1 -ATOM 2555 C CG . ASP B 1 191 ? 102.515 -12.780 206.972 1.00 37.08 ? 191 ASP B CG 1 -ATOM 2556 O OD1 . ASP B 1 191 ? 102.200 -12.818 205.758 1.00 33.65 ? 191 ASP B OD1 1 -ATOM 2557 O OD2 . ASP B 1 191 ? 101.912 -12.084 207.817 1.00 40.04 ? 191 ASP B OD2 1 -ATOM 2558 N N . PRO B 1 192 ? 101.891 -16.053 205.906 1.00 19.65 ? 192 PRO B N 1 -ATOM 2559 C CA . PRO B 1 192 ? 101.634 -16.709 204.622 1.00 18.63 ? 192 PRO B CA 1 -ATOM 2560 C C . PRO B 1 192 ? 102.325 -16.008 203.452 1.00 18.11 ? 192 PRO B C 1 -ATOM 2561 O O . PRO B 1 192 ? 102.655 -16.631 202.441 1.00 20.25 ? 192 PRO B O 1 -ATOM 2562 C CB . PRO B 1 192 ? 100.103 -16.680 204.499 1.00 13.57 ? 192 PRO B CB 1 -ATOM 2563 C CG . PRO B 1 192 ? 99.642 -15.701 205.539 1.00 10.17 ? 192 PRO B CG 1 -ATOM 2564 C CD . PRO B 1 192 ? 100.648 -15.757 206.632 1.00 12.66 ? 192 PRO B CD 1 -ATOM 2565 N N . ASN B 1 193 ? 102.547 -14.710 203.593 1.00 15.11 ? 193 ASN B N 1 -ATOM 2566 C CA . ASN B 1 193 ? 103.186 -13.952 202.532 1.00 19.81 ? 193 ASN B CA 1 -ATOM 2567 C C . ASN B 1 193 ? 104.642 -14.332 202.336 1.00 20.19 ? 193 ASN B C 1 -ATOM 2568 O O . ASN B 1 193 ? 105.176 -14.233 201.228 1.00 21.25 ? 193 ASN B O 1 -ATOM 2569 C CB . ASN B 1 193 ? 103.054 -12.467 202.818 1.00 17.78 ? 193 ASN B CB 1 -ATOM 2570 C CG . ASN B 1 193 ? 101.661 -11.982 202.581 1.00 17.06 ? 193 ASN B CG 1 -ATOM 2571 O OD1 . ASN B 1 193 ? 101.064 -12.279 201.544 1.00 14.71 ? 193 ASN B OD1 1 -ATOM 2572 N ND2 . ASN B 1 193 ? 101.114 -11.245 203.540 1.00 18.91 ? 193 ASN B ND2 1 -ATOM 2573 N N . VAL B 1 194 ? 105.278 -14.759 203.419 1.00 15.96 ? 194 VAL B N 1 -ATOM 2574 C CA . VAL B 1 194 ? 106.662 -15.186 203.368 1.00 14.84 ? 194 VAL B CA 1 -ATOM 2575 C C . VAL B 1 194 ? 106.677 -16.527 202.634 1.00 19.06 ? 194 VAL B C 1 -ATOM 2576 O O . VAL B 1 194 ? 107.525 -16.774 201.771 1.00 23.30 ? 194 VAL B O 1 -ATOM 2577 C CB . VAL B 1 194 ? 107.228 -15.373 204.794 1.00 14.64 ? 194 VAL B CB 1 -ATOM 2578 C CG1 . VAL B 1 194 ? 108.593 -16.058 204.741 1.00 8.74 ? 194 VAL B CG1 1 -ATOM 2579 C CG2 . VAL B 1 194 ? 107.326 -14.029 205.482 1.00 11.84 ? 194 VAL B CG2 1 -ATOM 2580 N N . VAL B 1 195 ? 105.725 -17.387 202.984 1.00 15.24 ? 195 VAL B N 1 -ATOM 2581 C CA . VAL B 1 195 ? 105.621 -18.699 202.372 1.00 11.89 ? 195 VAL B CA 1 -ATOM 2582 C C . VAL B 1 195 ? 105.385 -18.576 200.875 1.00 12.00 ? 195 VAL B C 1 -ATOM 2583 O O . VAL B 1 195 ? 105.955 -19.326 200.084 1.00 17.02 ? 195 VAL B O 1 -ATOM 2584 C CB . VAL B 1 195 ? 104.461 -19.522 202.984 1.00 9.57 ? 195 VAL B CB 1 -ATOM 2585 C CG1 . VAL B 1 195 ? 104.252 -20.804 202.188 1.00 10.26 ? 195 VAL B CG1 1 -ATOM 2586 C CG2 . VAL B 1 195 ? 104.764 -19.861 204.423 1.00 9.87 ? 195 VAL B CG2 1 -ATOM 2587 N N . ASN B 1 196 ? 104.545 -17.626 200.485 1.00 11.79 ? 196 ASN B N 1 -ATOM 2588 C CA . ASN B 1 196 ? 104.229 -17.430 199.077 1.00 13.31 ? 196 ASN B CA 1 -ATOM 2589 C C . ASN B 1 196 ? 105.487 -17.247 198.238 1.00 15.71 ? 196 ASN B C 1 -ATOM 2590 O O . ASN B 1 196 ? 105.530 -17.633 197.070 1.00 21.70 ? 196 ASN B O 1 -ATOM 2591 C CB . ASN B 1 196 ? 103.301 -16.227 198.921 1.00 15.65 ? 196 ASN B CB 1 -ATOM 2592 C CG . ASN B 1 196 ? 101.856 -16.554 199.284 1.00 21.57 ? 196 ASN B CG 1 -ATOM 2593 O OD1 . ASN B 1 196 ? 101.037 -15.655 199.457 1.00 29.00 ? 196 ASN B OD1 1 -ATOM 2594 N ND2 . ASN B 1 196 ? 101.539 -17.844 199.395 1.00 16.74 ? 196 ASN B ND2 1 -ATOM 2595 N N . THR B 1 197 ? 106.508 -16.665 198.857 1.00 19.63 ? 197 THR B N 1 -ATOM 2596 C CA . THR B 1 197 ? 107.802 -16.403 198.235 1.00 18.25 ? 197 THR B CA 1 -ATOM 2597 C C . THR B 1 197 ? 108.410 -17.661 197.621 1.00 22.54 ? 197 THR B C 1 -ATOM 2598 O O . THR B 1 197 ? 109.087 -17.599 196.588 1.00 20.30 ? 197 THR B O 1 -ATOM 2599 C CB . THR B 1 197 ? 108.777 -15.863 199.290 1.00 18.66 ? 197 THR B CB 1 -ATOM 2600 O OG1 . THR B 1 197 ? 108.164 -14.763 199.959 1.00 29.25 ? 197 THR B OG1 1 -ATOM 2601 C CG2 . THR B 1 197 ? 110.074 -15.389 198.664 1.00 30.83 ? 197 THR B CG2 1 -ATOM 2602 N N . ILE B 1 198 ? 108.161 -18.799 198.267 1.00 22.35 ? 198 ILE B N 1 -ATOM 2603 C CA . ILE B 1 198 ? 108.701 -20.081 197.828 1.00 20.42 ? 198 ILE B CA 1 -ATOM 2604 C C . ILE B 1 198 ? 107.667 -21.063 197.304 1.00 23.37 ? 198 ILE B C 1 -ATOM 2605 O O . ILE B 1 198 ? 108.013 -22.016 196.614 1.00 27.48 ? 198 ILE B O 1 -ATOM 2606 C CB . ILE B 1 198 ? 109.471 -20.787 198.990 1.00 21.12 ? 198 ILE B CB 1 -ATOM 2607 C CG1 . ILE B 1 198 ? 108.529 -21.123 200.159 1.00 2.00 ? 198 ILE B CG1 1 -ATOM 2608 C CG2 . ILE B 1 198 ? 110.592 -19.888 199.471 1.00 29.83 ? 198 ILE B CG2 1 -ATOM 2609 C CD1 . ILE B 1 198 ? 108.325 -22.589 200.355 1.00 2.00 ? 198 ILE B CD1 1 -ATOM 2610 N N . LEU B 1 199 ? 106.401 -20.826 197.629 1.00 22.99 ? 199 LEU B N 1 -ATOM 2611 C CA . LEU B 1 199 ? 105.328 -21.728 197.230 1.00 21.85 ? 199 LEU B CA 1 -ATOM 2612 C C . LEU B 1 199 ? 104.487 -21.213 196.068 1.00 24.96 ? 199 LEU B C 1 -ATOM 2613 O O . LEU B 1 199 ? 103.563 -20.419 196.264 1.00 32.32 ? 199 LEU B O 1 -ATOM 2614 C CB . LEU B 1 199 ? 104.431 -21.994 198.441 1.00 15.78 ? 199 LEU B CB 1 -ATOM 2615 C CG . LEU B 1 199 ? 103.497 -23.203 198.444 1.00 16.02 ? 199 LEU B CG 1 -ATOM 2616 C CD1 . LEU B 1 199 ? 104.242 -24.463 198.029 1.00 16.27 ? 199 LEU B CD1 1 -ATOM 2617 C CD2 . LEU B 1 199 ? 102.913 -23.359 199.841 1.00 14.24 ? 199 LEU B CD2 1 -ATOM 2618 N N . PRO B 1 200 ? 104.786 -21.671 194.840 1.00 24.63 ? 200 PRO B N 1 -ATOM 2619 C CA . PRO B 1 200 ? 104.024 -21.226 193.670 1.00 22.96 ? 200 PRO B CA 1 -ATOM 2620 C C . PRO B 1 200 ? 102.538 -21.519 193.847 1.00 22.03 ? 200 PRO B C 1 -ATOM 2621 O O . PRO B 1 200 ? 101.679 -20.716 193.462 1.00 24.30 ? 200 PRO B O 1 -ATOM 2622 C CB . PRO B 1 200 ? 104.631 -22.021 192.515 1.00 19.56 ? 200 PRO B CB 1 -ATOM 2623 C CG . PRO B 1 200 ? 105.977 -22.411 192.990 1.00 21.28 ? 200 PRO B CG 1 -ATOM 2624 C CD . PRO B 1 200 ? 105.837 -22.631 194.469 1.00 26.18 ? 200 PRO B CD 1 -ATOM 2625 N N . ALA B 1 201 ? 102.239 -22.670 194.438 1.00 15.81 ? 201 ALA B N 1 -ATOM 2626 C CA . ALA B 1 201 ? 100.856 -23.055 194.669 1.00 14.53 ? 201 ALA B CA 1 -ATOM 2627 C C . ALA B 1 201 ? 100.767 -24.319 195.499 1.00 14.24 ? 201 ALA B C 1 -ATOM 2628 O O . ALA B 1 201 ? 101.771 -24.977 195.766 1.00 16.27 ? 201 ALA B O 1 -ATOM 2629 C CB . ALA B 1 201 ? 100.140 -23.256 193.344 1.00 10.92 ? 201 ALA B CB 1 -ATOM 2630 N N . ARG B 1 202 ? 99.549 -24.640 195.916 1.00 17.94 ? 202 ARG B N 1 -ATOM 2631 C CA . ARG B 1 202 ? 99.280 -25.836 196.705 1.00 17.89 ? 202 ARG B CA 1 -ATOM 2632 C C . ARG B 1 202 ? 98.188 -26.602 195.969 1.00 21.43 ? 202 ARG B C 1 -ATOM 2633 O O . ARG B 1 202 ? 97.213 -26.010 195.506 1.00 21.73 ? 202 ARG B O 1 -ATOM 2634 C CB . ARG B 1 202 ? 98.753 -25.466 198.092 1.00 14.04 ? 202 ARG B CB 1 -ATOM 2635 C CG . ARG B 1 202 ? 99.803 -25.257 199.154 1.00 20.68 ? 202 ARG B CG 1 -ATOM 2636 C CD . ARG B 1 202 ? 99.163 -24.750 200.451 1.00 20.87 ? 202 ARG B CD 1 -ATOM 2637 N NE . ARG B 1 202 ? 98.260 -23.623 200.218 1.00 24.07 ? 202 ARG B NE 1 -ATOM 2638 C CZ . ARG B 1 202 ? 97.290 -23.247 201.050 1.00 21.65 ? 202 ARG B CZ 1 -ATOM 2639 N NH1 . ARG B 1 202 ? 97.074 -23.910 202.177 1.00 12.98 ? 202 ARG B NH1 1 -ATOM 2640 N NH2 . ARG B 1 202 ? 96.523 -22.208 200.749 1.00 20.79 ? 202 ARG B NH2 1 -ATOM 2641 N N . LEU B 1 203 ? 98.356 -27.909 195.831 1.00 19.40 ? 203 LEU B N 1 -ATOM 2642 C CA . LEU B 1 203 ? 97.321 -28.693 195.189 1.00 16.56 ? 203 LEU B CA 1 -ATOM 2643 C C . LEU B 1 203 ? 96.393 -29.102 196.322 1.00 18.03 ? 203 LEU B C 1 -ATOM 2644 O O . LEU B 1 203 ? 96.850 -29.538 197.382 1.00 17.48 ? 203 LEU B O 1 -ATOM 2645 C CB . LEU B 1 203 ? 97.896 -29.941 194.528 1.00 15.28 ? 203 LEU B CB 1 -ATOM 2646 C CG . LEU B 1 203 ? 96.832 -30.987 194.178 1.00 14.74 ? 203 LEU B CG 1 -ATOM 2647 C CD1 . LEU B 1 203 ? 96.014 -30.506 192.994 1.00 11.88 ? 203 LEU B CD1 1 -ATOM 2648 C CD2 . LEU B 1 203 ? 97.492 -32.317 193.869 1.00 17.97 ? 203 LEU B CD2 1 -ATOM 2649 N N . ALA B 1 204 ? 95.094 -28.934 196.114 1.00 17.10 ? 204 ALA B N 1 -ATOM 2650 C CA . ALA B 1 204 ? 94.121 -29.308 197.126 1.00 13.66 ? 204 ALA B CA 1 -ATOM 2651 C C . ALA B 1 204 ? 93.378 -30.515 196.588 1.00 16.86 ? 204 ALA B C 1 -ATOM 2652 O O . ALA B 1 204 ? 92.815 -30.466 195.492 1.00 19.18 ? 204 ALA B O 1 -ATOM 2653 C CB . ALA B 1 204 ? 93.160 -28.165 197.377 1.00 10.08 ? 204 ALA B CB 1 -ATOM 2654 N N . VAL B 1 205 ? 93.399 -31.605 197.346 1.00 17.14 ? 205 VAL B N 1 -ATOM 2655 C CA . VAL B 1 205 ? 92.715 -32.825 196.937 1.00 17.65 ? 205 VAL B CA 1 -ATOM 2656 C C . VAL B 1 205 ? 91.690 -33.160 198.003 1.00 17.84 ? 205 VAL B C 1 -ATOM 2657 O O . VAL B 1 205 ? 92.022 -33.233 199.187 1.00 18.86 ? 205 VAL B O 1 -ATOM 2658 C CB . VAL B 1 205 ? 93.696 -34.004 196.793 1.00 17.13 ? 205 VAL B CB 1 -ATOM 2659 C CG1 . VAL B 1 205 ? 92.959 -35.229 196.284 1.00 17.00 ? 205 VAL B CG1 1 -ATOM 2660 C CG2 . VAL B 1 205 ? 94.819 -33.634 195.837 1.00 18.50 ? 205 VAL B CG2 1 -ATOM 2661 N N . ARG B 1 206 ? 90.444 -33.359 197.589 1.00 15.11 ? 206 ARG B N 1 -ATOM 2662 C CA . ARG B 1 206 ? 89.392 -33.664 198.545 1.00 19.43 ? 206 ARG B CA 1 -ATOM 2663 C C . ARG B 1 206 ? 88.501 -34.830 198.156 1.00 22.15 ? 206 ARG B C 1 -ATOM 2664 O O . ARG B 1 206 ? 88.213 -35.050 196.977 1.00 24.91 ? 206 ARG B O 1 -ATOM 2665 C CB . ARG B 1 206 ? 88.517 -32.433 198.768 1.00 18.38 ? 206 ARG B CB 1 -ATOM 2666 C CG . ARG B 1 206 ? 88.006 -32.300 200.191 1.00 23.08 ? 206 ARG B CG 1 -ATOM 2667 C CD . ARG B 1 206 ? 86.955 -31.216 200.283 1.00 19.06 ? 206 ARG B CD 1 -ATOM 2668 N NE . ARG B 1 206 ? 85.728 -31.600 199.595 1.00 20.76 ? 206 ARG B NE 1 -ATOM 2669 C CZ . ARG B 1 206 ? 84.704 -32.204 200.191 1.00 16.39 ? 206 ARG B CZ 1 -ATOM 2670 N NH1 . ARG B 1 206 ? 84.770 -32.486 201.485 1.00 11.66 ? 206 ARG B NH1 1 -ATOM 2671 N NH2 . ARG B 1 206 ? 83.616 -32.518 199.497 1.00 11.80 ? 206 ARG B NH2 1 -ATOM 2672 N N . SER B 1 207 ? 88.073 -35.582 199.164 1.00 18.60 ? 207 SER B N 1 -ATOM 2673 C CA . SER B 1 207 ? 87.181 -36.700 198.943 1.00 18.87 ? 207 SER B CA 1 -ATOM 2674 C C . SER B 1 207 ? 85.783 -36.096 199.004 1.00 21.42 ? 207 SER B C 1 -ATOM 2675 O O . SER B 1 207 ? 85.413 -35.479 200.007 1.00 18.34 ? 207 SER B O 1 -ATOM 2676 C CB . SER B 1 207 ? 87.348 -37.749 200.042 1.00 18.71 ? 207 SER B CB 1 -ATOM 2677 O OG . SER B 1 207 ? 86.490 -38.853 199.806 1.00 28.37 ? 207 SER B OG 1 -ATOM 2678 N N . SER B 1 208 ? 85.012 -36.261 197.933 1.00 19.37 ? 208 SER B N 1 -ATOM 2679 C CA . SER B 1 208 ? 83.665 -35.708 197.884 1.00 17.44 ? 208 SER B CA 1 -ATOM 2680 C C . SER B 1 208 ? 82.777 -36.253 198.991 1.00 16.20 ? 208 SER B C 1 -ATOM 2681 O O . SER B 1 208 ? 81.778 -35.635 199.345 1.00 22.05 ? 208 SER B O 1 -ATOM 2682 C CB . SER B 1 208 ? 83.024 -35.987 196.525 1.00 18.41 ? 208 SER B CB 1 -ATOM 2683 O OG . SER B 1 208 ? 82.561 -37.321 196.441 1.00 23.97 ? 208 SER B OG 1 -ATOM 2684 N N . ILE B 1 209 ? 83.142 -37.407 199.542 1.00 16.93 ? 209 ILE B N 1 -ATOM 2685 C CA . ILE B 1 209 ? 82.359 -38.019 200.611 1.00 18.43 ? 209 ILE B CA 1 -ATOM 2686 C C . ILE B 1 209 ? 83.256 -38.691 201.646 1.00 22.48 ? 209 ILE B C 1 -ATOM 2687 O O . ILE B 1 209 ? 84.449 -38.882 201.417 1.00 25.69 ? 209 ILE B O 1 -ATOM 2688 C CB . ILE B 1 209 ? 81.382 -39.082 200.059 1.00 18.37 ? 209 ILE B CB 1 -ATOM 2689 C CG1 . ILE B 1 209 ? 82.156 -40.326 199.631 1.00 15.95 ? 209 ILE B CG1 1 -ATOM 2690 C CG2 . ILE B 1 209 ? 80.605 -38.530 198.873 1.00 24.23 ? 209 ILE B CG2 1 -ATOM 2691 C CD1 . ILE B 1 209 ? 82.260 -41.382 200.723 1.00 32.11 ? 209 ILE B CD1 1 -ATOM 2692 N N . LYS B 1 210 ? 82.672 -39.055 202.784 1.00 22.41 ? 210 LYS B N 1 -ATOM 2693 C CA . LYS B 1 210 ? 83.420 -39.714 203.846 1.00 22.69 ? 210 LYS B CA 1 -ATOM 2694 C C . LYS B 1 210 ? 83.175 -41.219 203.838 1.00 27.40 ? 210 LYS B C 1 -ATOM 2695 O O . LYS B 1 210 ? 82.074 -41.682 204.150 1.00 29.46 ? 210 LYS B O 1 -ATOM 2696 C CB . LYS B 1 210 ? 83.014 -39.157 205.210 1.00 16.77 ? 210 LYS B CB 1 -ATOM 2697 C CG . LYS B 1 210 ? 83.659 -37.841 205.563 1.00 23.54 ? 210 LYS B CG 1 -ATOM 2698 C CD . LYS B 1 210 ? 83.331 -37.433 206.987 1.00 23.64 ? 210 LYS B CD 1 -ATOM 2699 C CE . LYS B 1 210 ? 82.428 -36.219 207.006 1.00 27.21 ? 210 LYS B CE 1 -ATOM 2700 N NZ . LYS B 1 210 ? 83.069 -35.093 207.732 1.00 37.70 ? 210 LYS B NZ 1 -ATOM 2701 N N . PRO B 1 211 ? 84.191 -42.007 203.453 1.00 27.95 ? 211 PRO B N 1 -ATOM 2702 C CA . PRO B 1 211 ? 83.997 -43.461 203.443 1.00 26.73 ? 211 PRO B CA 1 -ATOM 2703 C C . PRO B 1 211 ? 83.823 -43.909 204.892 1.00 26.96 ? 211 PRO B C 1 -ATOM 2704 O O . PRO B 1 211 ? 84.219 -43.191 205.808 1.00 30.61 ? 211 PRO B O 1 -ATOM 2705 C CB . PRO B 1 211 ? 85.288 -43.994 202.825 1.00 26.64 ? 211 PRO B CB 1 -ATOM 2706 C CG . PRO B 1 211 ? 86.298 -42.918 203.067 1.00 27.21 ? 211 PRO B CG 1 -ATOM 2707 C CD . PRO B 1 211 ? 85.542 -41.620 203.011 1.00 25.28 ? 211 PRO B CD 1 -ATOM 2708 N N . THR B 1 212 ? 83.228 -45.077 205.106 1.00 27.67 ? 212 THR B N 1 -ATOM 2709 C CA . THR B 1 212 ? 83.016 -45.574 206.464 1.00 30.33 ? 212 THR B CA 1 -ATOM 2710 C C . THR B 1 212 ? 84.347 -45.894 207.135 1.00 28.78 ? 212 THR B C 1 -ATOM 2711 O O . THR B 1 212 ? 84.442 -45.957 208.359 1.00 27.99 ? 212 THR B O 1 -ATOM 2712 C CB . THR B 1 212 ? 82.136 -46.835 206.467 1.00 29.85 ? 212 THR B CB 1 -ATOM 2713 O OG1 . THR B 1 212 ? 82.876 -47.933 205.924 1.00 39.57 ? 212 THR B OG1 1 -ATOM 2714 C CG2 . THR B 1 212 ? 80.888 -46.609 205.634 1.00 26.68 ? 212 THR B CG2 1 -ATOM 2715 N N . VAL B 1 213 ? 85.376 -46.094 206.323 1.00 28.89 ? 213 VAL B N 1 -ATOM 2716 C CA . VAL B 1 213 ? 86.704 -46.387 206.840 1.00 28.86 ? 213 VAL B CA 1 -ATOM 2717 C C . VAL B 1 213 ? 87.729 -45.622 206.013 1.00 26.60 ? 213 VAL B C 1 -ATOM 2718 O O . VAL B 1 213 ? 87.564 -45.467 204.800 1.00 28.49 ? 213 VAL B O 1 -ATOM 2719 C CB . VAL B 1 213 ? 87.013 -47.890 206.759 1.00 22.93 ? 213 VAL B CB 1 -ATOM 2720 C CG1 . VAL B 1 213 ? 88.452 -48.143 207.130 1.00 29.23 ? 213 VAL B CG1 1 -ATOM 2721 C CG2 . VAL B 1 213 ? 86.114 -48.644 207.695 1.00 26.98 ? 213 VAL B CG2 1 -ATOM 2722 N N . SER B 1 214 ? 88.774 -45.126 206.671 1.00 23.88 ? 214 SER B N 1 -ATOM 2723 C CA . SER B 1 214 ? 89.819 -44.387 205.972 1.00 23.94 ? 214 SER B CA 1 -ATOM 2724 C C . SER B 1 214 ? 90.339 -45.324 204.882 1.00 25.25 ? 214 SER B C 1 -ATOM 2725 O O . SER B 1 214 ? 90.572 -46.506 205.140 1.00 28.24 ? 214 SER B O 1 -ATOM 2726 C CB . SER B 1 214 ? 90.956 -44.012 206.941 1.00 22.50 ? 214 SER B CB 1 -ATOM 2727 O OG . SER B 1 214 ? 90.604 -42.931 207.797 1.00 11.74 ? 214 SER B OG 1 -ATOM 2728 N N . ASP B 1 215 ? 90.496 -44.809 203.667 1.00 22.39 ? 215 ASP B N 1 -ATOM 2729 C CA . ASP B 1 215 ? 90.985 -45.624 202.561 1.00 22.87 ? 215 ASP B CA 1 -ATOM 2730 C C . ASP B 1 215 ? 91.673 -44.787 201.489 1.00 26.64 ? 215 ASP B C 1 -ATOM 2731 O O . ASP B 1 215 ? 91.685 -43.559 201.560 1.00 32.17 ? 215 ASP B O 1 -ATOM 2732 C CB . ASP B 1 215 ? 89.826 -46.416 201.948 1.00 22.89 ? 215 ASP B CB 1 -ATOM 2733 C CG . ASP B 1 215 ? 88.918 -45.566 201.048 1.00 31.08 ? 215 ASP B CG 1 -ATOM 2734 O OD1 . ASP B 1 215 ? 89.270 -44.414 200.713 1.00 37.98 ? 215 ASP B OD1 1 -ATOM 2735 O OD2 . ASP B 1 215 ? 87.835 -46.062 200.668 1.00 24.58 ? 215 ASP B OD2 1 -ATOM 2736 N N . THR B 1 216 ? 92.259 -45.455 200.501 1.00 23.85 ? 216 THR B N 1 -ATOM 2737 C CA . THR B 1 216 ? 92.927 -44.764 199.402 1.00 24.32 ? 216 THR B CA 1 -ATOM 2738 C C . THR B 1 216 ? 92.518 -45.463 198.110 1.00 20.85 ? 216 THR B C 1 -ATOM 2739 O O . THR B 1 216 ? 92.999 -46.546 197.799 1.00 26.28 ? 216 THR B O 1 -ATOM 2740 C CB . THR B 1 216 ? 94.479 -44.787 199.559 1.00 25.54 ? 216 THR B CB 1 -ATOM 2741 O OG1 . THR B 1 216 ? 95.098 -44.673 198.270 1.00 30.81 ? 216 THR B OG1 1 -ATOM 2742 C CG2 . THR B 1 216 ? 94.940 -46.070 200.226 1.00 22.59 ? 216 THR B CG2 1 -ATOM 2743 N N . PRO B 1 217 ? 91.593 -44.861 197.355 1.00 16.81 ? 217 PRO B N 1 -ATOM 2744 C CA . PRO B 1 217 ? 91.135 -45.461 196.103 1.00 18.94 ? 217 PRO B CA 1 -ATOM 2745 C C . PRO B 1 217 ? 91.993 -45.203 194.870 1.00 20.26 ? 217 PRO B C 1 -ATOM 2746 O O . PRO B 1 217 ? 91.716 -45.741 193.800 1.00 24.36 ? 217 PRO B O 1 -ATOM 2747 C CB . PRO B 1 217 ? 89.731 -44.894 195.940 1.00 19.65 ? 217 PRO B CB 1 -ATOM 2748 C CG . PRO B 1 217 ? 89.802 -43.546 196.596 1.00 15.07 ? 217 PRO B CG 1 -ATOM 2749 C CD . PRO B 1 217 ? 90.889 -43.602 197.651 1.00 16.19 ? 217 PRO B CD 1 -ATOM 2750 N N . GLY B 1 218 ? 93.025 -44.382 195.006 1.00 22.03 ? 218 GLY B N 1 -ATOM 2751 C CA . GLY B 1 218 ? 93.864 -44.091 193.859 1.00 22.45 ? 218 GLY B CA 1 -ATOM 2752 C C . GLY B 1 218 ? 95.165 -43.420 194.237 1.00 24.05 ? 218 GLY B C 1 -ATOM 2753 O O . GLY B 1 218 ? 95.491 -43.290 195.417 1.00 29.31 ? 218 GLY B O 1 -ATOM 2754 N N . LYS B 1 219 ? 95.921 -43.000 193.231 1.00 20.67 ? 219 LYS B N 1 -ATOM 2755 C CA . LYS B 1 219 ? 97.194 -42.348 193.474 1.00 18.85 ? 219 LYS B CA 1 -ATOM 2756 C C . LYS B 1 219 ? 97.318 -41.117 192.596 1.00 22.08 ? 219 LYS B C 1 -ATOM 2757 O O . LYS B 1 219 ? 96.736 -41.041 191.508 1.00 22.81 ? 219 LYS B O 1 -ATOM 2758 C CB . LYS B 1 219 ? 98.361 -43.303 193.187 1.00 14.47 ? 219 LYS B CB 1 -ATOM 2759 C CG . LYS B 1 219 ? 98.193 -44.696 193.769 1.00 17.95 ? 219 LYS B CG 1 -ATOM 2760 C CD . LYS B 1 219 ? 99.526 -45.337 194.127 1.00 18.75 ? 219 LYS B CD 1 -ATOM 2761 C CE . LYS B 1 219 ? 99.329 -46.636 194.902 1.00 17.15 ? 219 LYS B CE 1 -ATOM 2762 N NZ . LYS B 1 219 ? 98.104 -46.569 195.757 1.00 29.69 ? 219 LYS B NZ 1 -ATOM 2763 N N . LEU B 1 220 ? 98.078 -40.148 193.084 1.00 20.57 ? 220 LEU B N 1 -ATOM 2764 C CA . LEU B 1 220 ? 98.297 -38.922 192.353 1.00 18.56 ? 220 LEU B CA 1 -ATOM 2765 C C . LEU B 1 220 ? 99.718 -38.929 191.836 1.00 19.11 ? 220 LEU B C 1 -ATOM 2766 O O . LEU B 1 220 ? 100.659 -39.176 192.587 1.00 22.23 ? 220 LEU B O 1 -ATOM 2767 C CB . LEU B 1 220 ? 98.090 -37.724 193.271 1.00 17.28 ? 220 LEU B CB 1 -ATOM 2768 C CG . LEU B 1 220 ? 96.745 -37.691 193.983 1.00 14.01 ? 220 LEU B CG 1 -ATOM 2769 C CD1 . LEU B 1 220 ? 96.853 -36.812 195.206 1.00 12.54 ? 220 LEU B CD1 1 -ATOM 2770 C CD2 . LEU B 1 220 ? 95.681 -37.174 193.038 1.00 13.71 ? 220 LEU B CD2 1 -ATOM 2771 N N . TYR B 1 221 ? 99.866 -38.676 190.544 1.00 18.88 ? 221 TYR B N 1 -ATOM 2772 C CA . TYR B 1 221 ? 101.177 -38.635 189.925 1.00 16.42 ? 221 TYR B CA 1 -ATOM 2773 C C . TYR B 1 221 ? 101.352 -37.252 189.337 1.00 18.74 ? 221 TYR B C 1 -ATOM 2774 O O . TYR B 1 221 ? 100.436 -36.702 188.730 1.00 21.10 ? 221 TYR B O 1 -ATOM 2775 C CB . TYR B 1 221 ? 101.286 -39.682 188.817 1.00 13.60 ? 221 TYR B CB 1 -ATOM 2776 C CG . TYR B 1 221 ? 101.097 -41.091 189.308 1.00 18.26 ? 221 TYR B CG 1 -ATOM 2777 C CD1 . TYR B 1 221 ? 99.824 -41.652 189.395 1.00 19.28 ? 221 TYR B CD1 1 -ATOM 2778 C CD2 . TYR B 1 221 ? 102.188 -41.865 189.695 1.00 17.41 ? 221 TYR B CD2 1 -ATOM 2779 C CE1 . TYR B 1 221 ? 99.641 -42.950 189.856 1.00 21.21 ? 221 TYR B CE1 1 -ATOM 2780 C CE2 . TYR B 1 221 ? 102.016 -43.167 190.159 1.00 22.00 ? 221 TYR B CE2 1 -ATOM 2781 C CZ . TYR B 1 221 ? 100.739 -43.703 190.234 1.00 24.28 ? 221 TYR B CZ 1 -ATOM 2782 O OH . TYR B 1 221 ? 100.561 -44.997 190.671 1.00 33.07 ? 221 TYR B OH 1 -ATOM 2783 N N . VAL B 1 222 ? 102.532 -36.686 189.521 1.00 19.37 ? 222 VAL B N 1 -ATOM 2784 C CA . VAL B 1 222 ? 102.796 -35.367 188.997 1.00 21.44 ? 222 VAL B CA 1 -ATOM 2785 C C . VAL B 1 222 ? 103.638 -35.418 187.734 1.00 21.04 ? 222 VAL B C 1 -ATOM 2786 O O . VAL B 1 222 ? 104.609 -36.170 187.643 1.00 21.20 ? 222 VAL B O 1 -ATOM 2787 C CB . VAL B 1 222 ? 103.520 -34.510 190.037 1.00 30.63 ? 222 VAL B CB 1 -ATOM 2788 C CG1 . VAL B 1 222 ? 104.513 -35.365 190.794 1.00 40.59 ? 222 VAL B CG1 1 -ATOM 2789 C CG2 . VAL B 1 222 ? 104.231 -33.335 189.356 1.00 47.62 ? 222 VAL B CG2 1 -ATOM 2790 N N . ILE B 1 223 ? 103.238 -34.616 186.755 1.00 20.75 ? 223 ILE B N 1 -ATOM 2791 C CA . ILE B 1 223 ? 103.946 -34.496 185.489 1.00 20.88 ? 223 ILE B CA 1 -ATOM 2792 C C . ILE B 1 223 ? 104.456 -33.065 185.533 1.00 21.64 ? 223 ILE B C 1 -ATOM 2793 O O . ILE B 1 223 ? 103.745 -32.141 185.150 1.00 20.85 ? 223 ILE B O 1 -ATOM 2794 C CB . ILE B 1 223 ? 102.998 -34.625 184.280 1.00 20.54 ? 223 ILE B CB 1 -ATOM 2795 C CG1 . ILE B 1 223 ? 101.969 -35.731 184.528 1.00 17.28 ? 223 ILE B CG1 1 -ATOM 2796 C CG2 . ILE B 1 223 ? 103.804 -34.842 183.026 1.00 17.81 ? 223 ILE B CG2 1 -ATOM 2797 C CD1 . ILE B 1 223 ? 102.239 -37.014 183.805 1.00 24.32 ? 223 ILE B CD1 1 -ATOM 2798 N N . ALA B 1 224 ? 105.679 -32.886 186.018 1.00 21.75 ? 224 ALA B N 1 -ATOM 2799 C CA . ALA B 1 224 ? 106.264 -31.559 186.136 1.00 22.47 ? 224 ALA B CA 1 -ATOM 2800 C C . ALA B 1 224 ? 107.249 -31.229 185.006 1.00 22.61 ? 224 ALA B C 1 -ATOM 2801 O O . ALA B 1 224 ? 107.901 -32.112 184.457 1.00 21.11 ? 224 ALA B O 1 -ATOM 2802 C CB . ALA B 1 224 ? 106.961 -31.425 187.515 1.00 2.00 ? 224 ALA B CB 1 -ATOM 2803 N N . SER B 1 225 ? 107.318 -29.950 184.646 1.00 24.37 ? 225 SER B N 1 -ATOM 2804 C CA . SER B 1 225 ? 108.255 -29.456 183.632 1.00 23.88 ? 225 SER B CA 1 -ATOM 2805 C C . SER B 1 225 ? 108.807 -28.179 184.246 1.00 25.26 ? 225 SER B C 1 -ATOM 2806 O O . SER B 1 225 ? 108.049 -27.302 184.641 1.00 28.89 ? 225 SER B O 1 -ATOM 2807 C CB . SER B 1 225 ? 107.548 -29.123 182.322 1.00 21.74 ? 225 SER B CB 1 -ATOM 2808 O OG . SER B 1 225 ? 107.469 -30.266 181.496 1.00 30.19 ? 225 SER B OG 1 -ATOM 2809 N N . MET B 1 226 ? 110.123 -28.071 184.343 1.00 24.65 ? 226 MET B N 1 -ATOM 2810 C CA . MET B 1 226 ? 110.712 -26.889 184.952 1.00 21.48 ? 226 MET B CA 1 -ATOM 2811 C C . MET B 1 226 ? 112.086 -26.566 184.390 1.00 21.37 ? 226 MET B C 1 -ATOM 2812 O O . MET B 1 226 ? 112.674 -27.347 183.649 1.00 24.08 ? 226 MET B O 1 -ATOM 2813 C CB . MET B 1 226 ? 110.842 -27.112 186.459 1.00 19.71 ? 226 MET B CB 1 -ATOM 2814 C CG . MET B 1 226 ? 111.952 -28.102 186.818 1.00 19.45 ? 226 MET B CG 1 -ATOM 2815 S SD . MET B 1 226 ? 112.018 -28.585 188.561 1.00 28.74 ? 226 MET B SD 1 -ATOM 2816 C CE . MET B 1 226 ? 110.401 -29.326 188.775 1.00 28.43 ? 226 MET B CE 1 -ATOM 2817 N N . VAL B 1 227 ? 112.590 -25.398 184.754 1.00 21.70 ? 227 VAL B N 1 -ATOM 2818 C CA . VAL B 1 227 ? 113.918 -24.980 184.345 1.00 21.92 ? 227 VAL B CA 1 -ATOM 2819 C C . VAL B 1 227 ? 114.637 -24.677 185.655 1.00 22.25 ? 227 VAL B C 1 -ATOM 2820 O O . VAL B 1 227 ? 114.053 -24.085 186.567 1.00 21.20 ? 227 VAL B O 1 -ATOM 2821 C CB . VAL B 1 227 ? 113.870 -23.726 183.471 1.00 18.21 ? 227 VAL B CB 1 -ATOM 2822 C CG1 . VAL B 1 227 ? 113.718 -24.124 182.034 1.00 12.96 ? 227 VAL B CG1 1 -ATOM 2823 C CG2 . VAL B 1 227 ? 112.703 -22.855 183.881 1.00 26.54 ? 227 VAL B CG2 1 -ATOM 2824 N N . LEU B 1 228 ? 115.885 -25.119 185.763 1.00 20.34 ? 228 LEU B N 1 -ATOM 2825 C CA . LEU B 1 228 ? 116.677 -24.898 186.965 1.00 18.50 ? 228 LEU B CA 1 -ATOM 2826 C C . LEU B 1 228 ? 117.781 -23.909 186.608 1.00 20.61 ? 228 LEU B C 1 -ATOM 2827 O O . LEU B 1 228 ? 118.226 -23.884 185.467 1.00 20.52 ? 228 LEU B O 1 -ATOM 2828 C CB . LEU B 1 228 ? 117.231 -26.232 187.441 1.00 16.25 ? 228 LEU B CB 1 -ATOM 2829 C CG . LEU B 1 228 ? 116.064 -27.168 187.759 1.00 12.06 ? 228 LEU B CG 1 -ATOM 2830 C CD1 . LEU B 1 228 ? 116.506 -28.616 187.704 1.00 13.76 ? 228 LEU B CD1 1 -ATOM 2831 C CD2 . LEU B 1 228 ? 115.519 -26.820 189.130 1.00 18.37 ? 228 LEU B CD2 1 -ATOM 2832 N N . ARG B 1 229 ? 118.244 -23.106 187.562 1.00 22.29 ? 229 ARG B N 1 -ATOM 2833 C CA . ARG B 1 229 ? 119.224 -22.107 187.191 1.00 29.49 ? 229 ARG B CA 1 -ATOM 2834 C C . ARG B 1 229 ? 120.624 -22.042 187.761 1.00 36.64 ? 229 ARG B C 1 -ATOM 2835 O O . ARG B 1 229 ? 121.581 -22.452 187.098 1.00 52.28 ? 229 ARG B O 1 -ATOM 2836 C CB . ARG B 1 229 ? 118.602 -20.719 187.322 1.00 35.43 ? 229 ARG B CB 1 -ATOM 2837 C CG . ARG B 1 229 ? 118.015 -20.184 186.024 1.00 43.31 ? 229 ARG B CG 1 -ATOM 2838 C CD . ARG B 1 229 ? 119.061 -19.528 185.149 1.00 56.62 ? 229 ARG B CD 1 -ATOM 2839 N NE . ARG B 1 229 ? 118.757 -18.148 184.809 1.00 67.37 ? 229 ARG B NE 1 -ATOM 2840 C CZ . ARG B 1 229 ? 118.536 -17.191 185.704 1.00 77.55 ? 229 ARG B CZ 1 -ATOM 2841 N NH1 . ARG B 1 229 ? 118.559 -17.462 187.006 1.00 72.10 ? 229 ARG B NH1 1 -ATOM 2842 N NH2 . ARG B 1 229 ? 118.284 -15.958 185.295 1.00 81.13 ? 229 ARG B NH2 1 -ATOM 2843 N N . ASP B 1 230 ? 120.777 -21.507 188.962 1.00 31.03 ? 230 ASP B N 1 -ATOM 2844 C CA . ASP B 1 230 ? 122.129 -21.353 189.477 1.00 25.51 ? 230 ASP B CA 1 -ATOM 2845 C C . ASP B 1 230 ? 122.567 -22.463 190.398 1.00 23.97 ? 230 ASP B C 1 -ATOM 2846 O O . ASP B 1 230 ? 122.039 -22.629 191.494 1.00 35.31 ? 230 ASP B O 1 -ATOM 2847 C CB . ASP B 1 230 ? 122.257 -19.982 190.134 1.00 26.65 ? 230 ASP B CB 1 -ATOM 2848 C CG . ASP B 1 230 ? 121.839 -18.860 189.198 1.00 25.93 ? 230 ASP B CG 1 -ATOM 2849 O OD1 . ASP B 1 230 ? 122.489 -18.700 188.146 1.00 33.10 ? 230 ASP B OD1 1 -ATOM 2850 O OD2 . ASP B 1 230 ? 120.859 -18.148 189.495 1.00 28.32 ? 230 ASP B OD2 1 -ATOM 2851 N N . PRO B 1 231 ? 123.563 -23.242 189.960 1.00 18.80 ? 231 PRO B N 1 -ATOM 2852 C CA . PRO B 1 231 ? 124.098 -24.370 190.726 1.00 17.44 ? 231 PRO B CA 1 -ATOM 2853 C C . PRO B 1 231 ? 124.469 -24.097 192.175 1.00 17.50 ? 231 PRO B C 1 -ATOM 2854 O O . PRO B 1 231 ? 124.839 -22.979 192.544 1.00 19.59 ? 231 PRO B O 1 -ATOM 2855 C CB . PRO B 1 231 ? 125.311 -24.830 189.913 1.00 8.88 ? 231 PRO B CB 1 -ATOM 2856 C CG . PRO B 1 231 ? 125.541 -23.781 188.903 1.00 11.24 ? 231 PRO B CG 1 -ATOM 2857 C CD . PRO B 1 231 ? 124.256 -23.075 188.675 1.00 14.71 ? 231 PRO B CD 1 -ATOM 2858 N N . VAL B 1 232 ? 124.335 -25.141 192.987 1.00 14.58 ? 232 VAL B N 1 -ATOM 2859 C CA . VAL B 1 232 ? 124.696 -25.111 194.397 1.00 20.47 ? 232 VAL B CA 1 -ATOM 2860 C C . VAL B 1 232 ? 125.037 -26.535 194.765 1.00 22.69 ? 232 VAL B C 1 -ATOM 2861 O O . VAL B 1 232 ? 124.623 -27.479 194.088 1.00 21.39 ? 232 VAL B O 1 -ATOM 2862 C CB . VAL B 1 232 ? 123.547 -24.647 195.340 1.00 14.84 ? 232 VAL B CB 1 -ATOM 2863 C CG1 . VAL B 1 232 ? 123.284 -23.176 195.149 1.00 32.46 ? 232 VAL B CG1 1 -ATOM 2864 C CG2 . VAL B 1 232 ? 122.303 -25.449 195.096 1.00 19.99 ? 232 VAL B CG2 1 -ATOM 2865 N N . ASP B 1 233 ? 125.816 -26.688 195.824 1.00 27.96 ? 233 ASP B N 1 -ATOM 2866 C CA . ASP B 1 233 ? 126.173 -28.010 196.293 1.00 25.84 ? 233 ASP B CA 1 -ATOM 2867 C C . ASP B 1 233 ? 124.874 -28.592 196.858 1.00 23.97 ? 233 ASP B C 1 -ATOM 2868 O O . ASP B 1 233 ? 124.275 -28.026 197.770 1.00 23.15 ? 233 ASP B O 1 -ATOM 2869 C CB . ASP B 1 233 ? 127.232 -27.895 197.382 1.00 25.29 ? 233 ASP B CB 1 -ATOM 2870 C CG . ASP B 1 233 ? 127.756 -29.231 197.815 1.00 28.23 ? 233 ASP B CG 1 -ATOM 2871 O OD1 . ASP B 1 233 ? 126.988 -30.214 197.762 1.00 31.01 ? 233 ASP B OD1 1 -ATOM 2872 O OD2 . ASP B 1 233 ? 128.938 -29.296 198.206 1.00 37.72 ? 233 ASP B OD2 1 -ATOM 2873 N N . PRO B 1 234 ? 124.417 -29.728 196.312 1.00 21.22 ? 234 PRO B N 1 -ATOM 2874 C CA . PRO B 1 234 ? 123.181 -30.366 196.773 1.00 17.19 ? 234 PRO B CA 1 -ATOM 2875 C C . PRO B 1 234 ? 123.057 -30.427 198.286 1.00 19.16 ? 234 PRO B C 1 -ATOM 2876 O O . PRO B 1 234 ? 121.966 -30.291 198.837 1.00 24.39 ? 234 PRO B O 1 -ATOM 2877 C CB . PRO B 1 234 ? 123.234 -31.760 196.150 1.00 14.23 ? 234 PRO B CB 1 -ATOM 2878 C CG . PRO B 1 234 ? 124.587 -31.881 195.522 1.00 19.87 ? 234 PRO B CG 1 -ATOM 2879 C CD . PRO B 1 234 ? 125.053 -30.499 195.237 1.00 22.71 ? 234 PRO B CD 1 -ATOM 2880 N N . THR B 1 235 ? 124.184 -30.620 198.957 1.00 19.90 ? 235 THR B N 1 -ATOM 2881 C CA . THR B 1 235 ? 124.193 -30.711 200.408 1.00 17.81 ? 235 THR B CA 1 -ATOM 2882 C C . THR B 1 235 ? 124.033 -29.372 201.119 1.00 20.23 ? 235 THR B C 1 -ATOM 2883 O O . THR B 1 235 ? 123.688 -29.340 202.295 1.00 24.41 ? 235 THR B O 1 -ATOM 2884 C CB . THR B 1 235 ? 125.482 -31.381 200.902 1.00 14.57 ? 235 THR B CB 1 -ATOM 2885 O OG1 . THR B 1 235 ? 126.612 -30.554 200.590 1.00 16.15 ? 235 THR B OG1 1 -ATOM 2886 C CG2 . THR B 1 235 ? 125.648 -32.723 200.236 1.00 17.94 ? 235 THR B CG2 1 -ATOM 2887 N N . LEU B 1 236 ? 124.279 -28.268 200.421 1.00 17.29 ? 236 LEU B N 1 -ATOM 2888 C CA . LEU B 1 236 ? 124.144 -26.954 201.043 1.00 17.82 ? 236 LEU B CA 1 -ATOM 2889 C C . LEU B 1 236 ? 122.816 -26.305 200.707 1.00 18.74 ? 236 LEU B C 1 -ATOM 2890 O O . LEU B 1 236 ? 122.473 -25.254 201.245 1.00 24.00 ? 236 LEU B O 1 -ATOM 2891 C CB . LEU B 1 236 ? 125.273 -26.030 200.596 1.00 14.88 ? 236 LEU B CB 1 -ATOM 2892 C CG . LEU B 1 236 ? 126.670 -26.642 200.644 1.00 19.10 ? 236 LEU B CG 1 -ATOM 2893 C CD1 . LEU B 1 236 ? 127.701 -25.595 200.243 1.00 22.75 ? 236 LEU B CD1 1 -ATOM 2894 C CD2 . LEU B 1 236 ? 126.945 -27.167 202.035 1.00 10.52 ? 236 LEU B CD2 1 -ATOM 2895 N N . ASN B 1 237 ? 122.063 -26.939 199.819 1.00 18.84 ? 237 ASN B N 1 -ATOM 2896 C CA . ASN B 1 237 ? 120.782 -26.402 199.394 1.00 19.61 ? 237 ASN B CA 1 -ATOM 2897 C C . ASN B 1 237 ? 119.659 -26.652 200.387 1.00 22.46 ? 237 ASN B C 1 -ATOM 2898 O O . ASN B 1 237 ? 119.231 -27.786 200.596 1.00 25.61 ? 237 ASN B O 1 -ATOM 2899 C CB . ASN B 1 237 ? 120.407 -26.987 198.037 1.00 20.54 ? 237 ASN B CB 1 -ATOM 2900 C CG . ASN B 1 237 ? 119.295 -26.228 197.375 1.00 17.78 ? 237 ASN B CG 1 -ATOM 2901 O OD1 . ASN B 1 237 ? 118.541 -25.520 198.038 1.00 19.95 ? 237 ASN B OD1 1 -ATOM 2902 N ND2 . ASN B 1 237 ? 119.179 -26.369 196.058 1.00 16.40 ? 237 ASN B ND2 1 -ATOM 2903 N N . THR B 1 238 ? 119.177 -25.579 200.998 1.00 27.96 ? 238 THR B N 1 -ATOM 2904 C CA . THR B 1 238 ? 118.095 -25.684 201.966 1.00 29.71 ? 238 THR B CA 1 -ATOM 2905 C C . THR B 1 238 ? 117.042 -24.605 201.688 1.00 32.71 ? 238 THR B C 1 -ATOM 2906 O O . THR B 1 238 ? 117.237 -23.821 200.725 1.00 23.78 ? 238 THR B O 1 -ATOM 2907 C CB . THR B 1 238 ? 118.626 -25.537 203.415 1.00 26.23 ? 238 THR B CB 1 -ATOM 2908 O OG1 . THR B 1 238 ? 118.920 -24.162 203.686 1.00 28.84 ? 238 THR B OG1 1 -ATOM 2909 C CG2 . THR B 1 238 ? 119.891 -26.351 203.604 1.00 21.43 ? 238 THR B CG2 1 -ATOM 2910 O OXT . THR B 1 238 ? 116.031 -24.566 202.427 1.00 33.72 ? 238 THR B OXT 1 -ATOM 2911 N N . ALA C 1 27 ? 57.323 -46.407 168.661 1.00 82.26 ? 27 ALA C N 1 -ATOM 2912 C CA . ALA C 1 27 ? 58.490 -47.286 168.365 1.00 82.36 ? 27 ALA C CA 1 -ATOM 2913 C C . ALA C 1 27 ? 58.700 -48.308 169.482 1.00 82.25 ? 27 ALA C C 1 -ATOM 2914 O O . ALA C 1 27 ? 57.923 -48.374 170.440 1.00 80.63 ? 27 ALA C O 1 -ATOM 2915 C CB . ALA C 1 27 ? 59.755 -46.436 168.181 1.00 79.87 ? 27 ALA C CB 1 -ATOM 2916 N N . GLU C 1 28 ? 59.760 -49.102 169.346 1.00 78.87 ? 28 GLU C N 1 -ATOM 2917 C CA . GLU C 1 28 ? 60.100 -50.134 170.320 1.00 70.81 ? 28 GLU C CA 1 -ATOM 2918 C C . GLU C 1 28 ? 60.708 -49.541 171.583 1.00 63.43 ? 28 GLU C C 1 -ATOM 2919 O O . GLU C 1 28 ? 61.515 -48.615 171.514 1.00 62.49 ? 28 GLU C O 1 -ATOM 2920 C CB . GLU C 1 28 ? 61.109 -51.115 169.716 1.00 76.25 ? 28 GLU C CB 1 -ATOM 2921 C CG . GLU C 1 28 ? 60.779 -51.585 168.315 1.00 83.78 ? 28 GLU C CG 1 -ATOM 2922 C CD . GLU C 1 28 ? 60.259 -53.009 168.294 1.00 88.12 ? 28 GLU C CD 1 -ATOM 2923 O OE1 . GLU C 1 28 ? 60.033 -53.575 169.387 1.00 90.47 ? 28 GLU C OE1 1 -ATOM 2924 O OE2 . GLU C 1 28 ? 60.075 -53.561 167.188 1.00 89.67 ? 28 GLU C OE2 1 -ATOM 2925 N N . PRO C 1 29 ? 60.331 -50.071 172.758 1.00 55.62 ? 29 PRO C N 1 -ATOM 2926 C CA . PRO C 1 29 ? 60.905 -49.531 173.993 1.00 52.86 ? 29 PRO C CA 1 -ATOM 2927 C C . PRO C 1 29 ? 62.389 -49.866 173.955 1.00 51.03 ? 29 PRO C C 1 -ATOM 2928 O O . PRO C 1 29 ? 62.754 -50.988 173.614 1.00 53.55 ? 29 PRO C O 1 -ATOM 2929 C CB . PRO C 1 29 ? 60.173 -50.293 175.096 1.00 47.08 ? 29 PRO C CB 1 -ATOM 2930 C CG . PRO C 1 29 ? 59.715 -51.546 174.447 1.00 49.12 ? 29 PRO C CG 1 -ATOM 2931 C CD . PRO C 1 29 ? 59.399 -51.178 173.025 1.00 54.18 ? 29 PRO C CD 1 -ATOM 2932 N N . GLN C 1 30 ? 63.250 -48.911 174.283 1.00 49.90 ? 30 GLN C N 1 -ATOM 2933 C CA . GLN C 1 30 ? 64.675 -49.196 174.240 1.00 48.87 ? 30 GLN C CA 1 -ATOM 2934 C C . GLN C 1 30 ? 65.143 -49.917 175.498 1.00 45.42 ? 30 GLN C C 1 -ATOM 2935 O O . GLN C 1 30 ? 64.888 -49.481 176.623 1.00 41.72 ? 30 GLN C O 1 -ATOM 2936 C CB . GLN C 1 30 ? 65.470 -47.909 173.983 1.00 55.11 ? 30 GLN C CB 1 -ATOM 2937 C CG . GLN C 1 30 ? 66.003 -47.183 175.200 1.00 66.36 ? 30 GLN C CG 1 -ATOM 2938 C CD . GLN C 1 30 ? 66.757 -45.920 174.811 1.00 74.74 ? 30 GLN C CD 1 -ATOM 2939 O OE1 . GLN C 1 30 ? 67.179 -45.764 173.661 1.00 75.87 ? 30 GLN C OE1 1 -ATOM 2940 N NE2 . GLN C 1 30 ? 66.925 -45.009 175.766 1.00 77.94 ? 30 GLN C NE2 1 -ATOM 2941 N N . LEU C 1 31 ? 65.816 -51.044 175.275 1.00 39.42 ? 31 LEU C N 1 -ATOM 2942 C CA . LEU C 1 31 ? 66.324 -51.904 176.337 1.00 34.74 ? 31 LEU C CA 1 -ATOM 2943 C C . LEU C 1 31 ? 67.637 -51.416 176.964 1.00 33.36 ? 31 LEU C C 1 -ATOM 2944 O O . LEU C 1 31 ? 68.692 -52.015 176.755 1.00 34.61 ? 31 LEU C O 1 -ATOM 2945 C CB . LEU C 1 31 ? 66.508 -53.319 175.775 1.00 31.57 ? 31 LEU C CB 1 -ATOM 2946 C CG . LEU C 1 31 ? 65.293 -54.215 175.480 1.00 28.07 ? 31 LEU C CG 1 -ATOM 2947 C CD1 . LEU C 1 31 ? 63.995 -53.463 175.626 1.00 26.49 ? 31 LEU C CD1 1 -ATOM 2948 C CD2 . LEU C 1 31 ? 65.416 -54.762 174.079 1.00 27.54 ? 31 LEU C CD2 1 -ATOM 2949 N N . GLN C 1 32 ? 67.559 -50.347 177.750 1.00 30.92 ? 32 GLN C N 1 -ATOM 2950 C CA . GLN C 1 32 ? 68.727 -49.758 178.409 1.00 30.12 ? 32 GLN C CA 1 -ATOM 2951 C C . GLN C 1 32 ? 69.637 -50.764 179.099 1.00 26.92 ? 32 GLN C C 1 -ATOM 2952 O O . GLN C 1 32 ? 69.171 -51.663 179.792 1.00 21.32 ? 32 GLN C O 1 -ATOM 2953 C CB . GLN C 1 32 ? 68.280 -48.713 179.443 1.00 37.66 ? 32 GLN C CB 1 -ATOM 2954 C CG . GLN C 1 32 ? 69.371 -47.738 179.896 1.00 48.56 ? 32 GLN C CG 1 -ATOM 2955 C CD . GLN C 1 32 ? 69.405 -47.542 181.414 1.00 57.60 ? 32 GLN C CD 1 -ATOM 2956 O OE1 . GLN C 1 32 ? 68.364 -47.562 182.077 1.00 58.94 ? 32 GLN C OE1 1 -ATOM 2957 N NE2 . GLN C 1 32 ? 70.605 -47.352 181.967 1.00 55.88 ? 32 GLN C NE2 1 -ATOM 2958 N N . ARG C 1 33 ? 70.942 -50.595 178.905 1.00 27.60 ? 33 ARG C N 1 -ATOM 2959 C CA . ARG C 1 33 ? 71.949 -51.458 179.518 1.00 24.97 ? 33 ARG C CA 1 -ATOM 2960 C C . ARG C 1 33 ? 72.479 -50.731 180.765 1.00 27.64 ? 33 ARG C C 1 -ATOM 2961 O O . ARG C 1 33 ? 73.097 -49.666 180.660 1.00 26.22 ? 33 ARG C O 1 -ATOM 2962 C CB . ARG C 1 33 ? 73.085 -51.706 178.533 1.00 22.05 ? 33 ARG C CB 1 -ATOM 2963 C CG . ARG C 1 33 ? 72.850 -52.852 177.590 1.00 30.49 ? 33 ARG C CG 1 -ATOM 2964 C CD . ARG C 1 33 ? 74.036 -53.077 176.662 1.00 41.65 ? 33 ARG C CD 1 -ATOM 2965 N NE . ARG C 1 33 ? 73.720 -52.633 175.305 1.00 59.72 ? 33 ARG C NE 1 -ATOM 2966 C CZ . ARG C 1 33 ? 73.232 -53.425 174.349 1.00 68.29 ? 33 ARG C CZ 1 -ATOM 2967 N NH1 . ARG C 1 33 ? 72.978 -54.707 174.605 1.00 67.82 ? 33 ARG C NH1 1 -ATOM 2968 N NH2 . ARG C 1 33 ? 72.956 -52.925 173.148 1.00 69.98 ? 33 ARG C NH2 1 -ATOM 2969 N N . ALA C 1 34 ? 72.237 -51.296 181.947 1.00 27.54 ? 34 ALA C N 1 -ATOM 2970 C CA . ALA C 1 34 ? 72.677 -50.637 183.173 1.00 25.59 ? 34 ALA C CA 1 -ATOM 2971 C C . ALA C 1 34 ? 74.122 -50.928 183.565 1.00 26.92 ? 34 ALA C C 1 -ATOM 2972 O O . ALA C 1 34 ? 74.501 -52.065 183.858 1.00 28.72 ? 34 ALA C O 1 -ATOM 2973 C CB . ALA C 1 34 ? 71.736 -50.974 184.337 1.00 27.84 ? 34 ALA C CB 1 -ATOM 2974 N N . PRO C 1 35 ? 74.935 -49.862 183.616 1.00 24.82 ? 35 PRO C N 1 -ATOM 2975 C CA . PRO C 1 35 ? 76.352 -49.915 183.959 1.00 23.41 ? 35 PRO C CA 1 -ATOM 2976 C C . PRO C 1 35 ? 76.535 -49.971 185.467 1.00 21.61 ? 35 PRO C C 1 -ATOM 2977 O O . PRO C 1 35 ? 75.704 -49.456 186.223 1.00 26.61 ? 35 PRO C O 1 -ATOM 2978 C CB . PRO C 1 35 ? 76.904 -48.650 183.321 1.00 19.31 ? 35 PRO C CB 1 -ATOM 2979 C CG . PRO C 1 35 ? 75.723 -47.681 183.292 1.00 19.44 ? 35 PRO C CG 1 -ATOM 2980 C CD . PRO C 1 35 ? 74.458 -48.488 183.382 1.00 24.49 ? 35 PRO C CD 1 -ATOM 2981 N N . VAL C 1 36 ? 77.628 -50.607 185.893 1.00 19.80 ? 36 VAL C N 1 -ATOM 2982 C CA . VAL C 1 36 ? 77.963 -50.785 187.305 1.00 16.81 ? 36 VAL C CA 1 -ATOM 2983 C C . VAL C 1 36 ? 77.924 -49.440 188.011 1.00 17.74 ? 36 VAL C C 1 -ATOM 2984 O O . VAL C 1 36 ? 77.546 -49.323 189.184 1.00 17.67 ? 36 VAL C O 1 -ATOM 2985 C CB . VAL C 1 36 ? 79.344 -51.496 187.422 1.00 14.04 ? 36 VAL C CB 1 -ATOM 2986 C CG1 . VAL C 1 36 ? 79.945 -51.271 188.800 1.00 5.69 ? 36 VAL C CG1 1 -ATOM 2987 C CG2 . VAL C 1 36 ? 79.177 -53.013 187.150 1.00 11.86 ? 36 VAL C CG2 1 -ATOM 2988 N N . ALA C 1 37 ? 78.293 -48.424 187.234 1.00 19.40 ? 37 ALA C N 1 -ATOM 2989 C CA . ALA C 1 37 ? 78.311 -47.053 187.648 1.00 21.46 ? 37 ALA C CA 1 -ATOM 2990 C C . ALA C 1 37 ? 78.091 -46.200 186.422 1.00 26.51 ? 37 ALA C C 1 -ATOM 2991 O O . ALA C 1 37 ? 77.512 -46.632 185.414 1.00 38.80 ? 37 ALA C O 1 -ATOM 2992 C CB . ALA C 1 37 ? 79.682 -46.703 188.248 1.00 25.85 ? 37 ALA C CB 1 -ATOM 2993 N N . GLN C 1 38 ? 78.587 -44.967 186.523 1.00 19.11 ? 38 GLN C N 1 -ATOM 2994 C CA . GLN C 1 38 ? 78.614 -43.891 185.507 1.00 26.44 ? 38 GLN C CA 1 -ATOM 2995 C C . GLN C 1 38 ? 79.357 -42.700 186.035 1.00 21.91 ? 38 GLN C C 1 -ATOM 2996 O O . GLN C 1 38 ? 78.851 -41.995 186.898 1.00 15.68 ? 38 GLN C O 1 -ATOM 2997 C CB . GLN C 1 38 ? 77.223 -43.432 185.183 1.00 17.93 ? 38 GLN C CB 1 -ATOM 2998 C CG . GLN C 1 38 ? 76.945 -43.568 183.691 1.00 19.78 ? 38 GLN C CG 1 -ATOM 2999 C CD . GLN C 1 38 ? 76.535 -42.286 183.020 1.00 28.56 ? 38 GLN C CD 1 -ATOM 3000 O OE1 . GLN C 1 38 ? 75.999 -41.402 183.656 1.00 26.04 ? 38 GLN C OE1 1 -ATOM 3001 N NE2 . GLN C 1 38 ? 76.773 -42.185 181.730 1.00 34.51 ? 38 GLN C NE2 1 -ATOM 3002 N N . ALA C 1 39 ? 80.577 -42.473 185.547 1.00 25.07 ? 39 ALA C N 1 -ATOM 3003 C CA . ALA C 1 39 ? 81.378 -41.360 186.044 1.00 26.18 ? 39 ALA C CA 1 -ATOM 3004 C C . ALA C 1 39 ? 80.659 -40.019 186.107 1.00 26.51 ? 39 ALA C C 1 -ATOM 3005 O O . ALA C 1 39 ? 79.983 -39.610 185.168 1.00 24.76 ? 39 ALA C O 1 -ATOM 3006 C CB . ALA C 1 39 ? 82.665 -41.194 185.201 1.00 27.05 ? 39 ALA C CB 1 -ATOM 3007 N N . SER C 1 40 ? 80.793 -39.342 187.238 1.00 28.04 ? 40 SER C N 1 -ATOM 3008 C CA . SER C 1 40 ? 80.207 -38.024 187.402 1.00 31.26 ? 40 SER C CA 1 -ATOM 3009 C C . SER C 1 40 ? 81.447 -37.142 187.348 1.00 31.08 ? 40 SER C C 1 -ATOM 3010 O O . SER C 1 40 ? 82.316 -37.225 188.221 1.00 33.91 ? 40 SER C O 1 -ATOM 3011 C CB . SER C 1 40 ? 79.513 -37.890 188.757 1.00 32.21 ? 40 SER C CB 1 -ATOM 3012 O OG . SER C 1 40 ? 78.557 -36.848 188.729 1.00 41.27 ? 40 SER C OG 1 -ATOM 3013 N N . ARG C 1 41 ? 81.561 -36.334 186.301 1.00 27.91 ? 41 ARG C N 1 -ATOM 3014 C CA . ARG C 1 41 ? 82.733 -35.494 186.164 1.00 27.95 ? 41 ARG C CA 1 -ATOM 3015 C C . ARG C 1 41 ? 82.455 -34.049 185.800 1.00 27.85 ? 41 ARG C C 1 -ATOM 3016 O O . ARG C 1 41 ? 81.532 -33.743 185.049 1.00 30.94 ? 41 ARG C O 1 -ATOM 3017 C CB . ARG C 1 41 ? 83.679 -36.072 185.110 1.00 28.09 ? 41 ARG C CB 1 -ATOM 3018 C CG . ARG C 1 41 ? 83.778 -37.577 185.078 1.00 33.48 ? 41 ARG C CG 1 -ATOM 3019 C CD . ARG C 1 41 ? 84.612 -38.025 183.879 1.00 34.78 ? 41 ARG C CD 1 -ATOM 3020 N NE . ARG C 1 41 ? 85.905 -37.347 183.836 1.00 35.10 ? 41 ARG C NE 1 -ATOM 3021 C CZ . ARG C 1 41 ? 86.607 -37.140 182.726 1.00 36.83 ? 41 ARG C CZ 1 -ATOM 3022 N NH1 . ARG C 1 41 ? 86.148 -37.558 181.552 1.00 37.04 ? 41 ARG C NH1 1 -ATOM 3023 N NH2 . ARG C 1 41 ? 87.768 -36.506 182.790 1.00 41.45 ? 41 ARG C NH2 1 -ATOM 3024 N N . ILE C 1 42 ? 83.277 -33.163 186.343 1.00 26.23 ? 42 ILE C N 1 -ATOM 3025 C CA . ILE C 1 42 ? 83.193 -31.744 186.043 1.00 23.82 ? 42 ILE C CA 1 -ATOM 3026 C C . ILE C 1 42 ? 84.634 -31.287 185.840 1.00 24.71 ? 42 ILE C C 1 -ATOM 3027 O O . ILE C 1 42 ? 85.511 -31.596 186.646 1.00 24.82 ? 42 ILE C O 1 -ATOM 3028 C CB . ILE C 1 42 ? 82.569 -30.943 187.188 1.00 21.70 ? 42 ILE C CB 1 -ATOM 3029 C CG1 . ILE C 1 42 ? 81.095 -31.311 187.338 1.00 15.57 ? 42 ILE C CG1 1 -ATOM 3030 C CG2 . ILE C 1 42 ? 82.709 -29.457 186.906 1.00 13.20 ? 42 ILE C CG2 1 -ATOM 3031 C CD1 . ILE C 1 42 ? 80.473 -30.804 188.613 1.00 16.52 ? 42 ILE C CD1 1 -ATOM 3032 N N . SER C 1 43 ? 84.879 -30.571 184.751 1.00 26.36 ? 43 SER C N 1 -ATOM 3033 C CA . SER C 1 43 ? 86.220 -30.090 184.457 1.00 26.85 ? 43 SER C CA 1 -ATOM 3034 C C . SER C 1 43 ? 86.280 -28.574 184.486 1.00 27.95 ? 43 SER C C 1 -ATOM 3035 O O . SER C 1 43 ? 85.643 -27.902 183.681 1.00 31.28 ? 43 SER C O 1 -ATOM 3036 C CB . SER C 1 43 ? 86.670 -30.582 183.084 1.00 24.25 ? 43 SER C CB 1 -ATOM 3037 O OG . SER C 1 43 ? 86.992 -31.958 183.119 1.00 33.69 ? 43 SER C OG 1 -ATOM 3038 N N . GLY C 1 44 ? 87.047 -28.036 185.422 1.00 27.60 ? 44 GLY C N 1 -ATOM 3039 C CA . GLY C 1 44 ? 87.177 -26.597 185.506 1.00 28.15 ? 44 GLY C CA 1 -ATOM 3040 C C . GLY C 1 44 ? 86.201 -25.948 186.456 1.00 26.76 ? 44 GLY C C 1 -ATOM 3041 O O . GLY C 1 44 ? 85.138 -26.494 186.738 1.00 25.80 ? 44 GLY C O 1 -ATOM 3042 N N . THR C 1 45 ? 86.579 -24.773 186.948 1.00 27.03 ? 45 THR C N 1 -ATOM 3043 C CA . THR C 1 45 ? 85.747 -24.022 187.869 1.00 24.57 ? 45 THR C CA 1 -ATOM 3044 C C . THR C 1 45 ? 84.351 -23.912 187.312 1.00 23.40 ? 45 THR C C 1 -ATOM 3045 O O . THR C 1 45 ? 84.156 -23.499 186.172 1.00 24.68 ? 45 THR C O 1 -ATOM 3046 C CB . THR C 1 45 ? 86.282 -22.611 188.083 1.00 26.19 ? 45 THR C CB 1 -ATOM 3047 O OG1 . THR C 1 45 ? 87.713 -22.638 188.049 1.00 28.73 ? 45 THR C OG1 1 -ATOM 3048 C CG2 . THR C 1 45 ? 85.823 -22.074 189.422 1.00 32.73 ? 45 THR C CG2 1 -ATOM 3049 N N . VAL C 1 46 ? 83.383 -24.294 188.130 1.00 24.54 ? 46 VAL C N 1 -ATOM 3050 C CA . VAL C 1 46 ? 81.981 -24.249 187.760 1.00 22.68 ? 46 VAL C CA 1 -ATOM 3051 C C . VAL C 1 46 ? 81.624 -22.883 187.148 1.00 21.47 ? 46 VAL C C 1 -ATOM 3052 O O . VAL C 1 46 ? 81.950 -21.839 187.710 1.00 24.02 ? 46 VAL C O 1 -ATOM 3053 C CB . VAL C 1 46 ? 81.137 -24.540 189.010 1.00 22.40 ? 46 VAL C CB 1 -ATOM 3054 C CG1 . VAL C 1 46 ? 79.899 -23.694 189.019 1.00 30.26 ? 46 VAL C CG1 1 -ATOM 3055 C CG2 . VAL C 1 46 ? 80.801 -26.019 189.061 1.00 18.97 ? 46 VAL C CG2 1 -ATOM 3056 N N . PRO C 1 47 ? 80.937 -22.882 185.990 1.00 19.21 ? 47 PRO C N 1 -ATOM 3057 C CA . PRO C 1 47 ? 80.519 -21.675 185.263 1.00 18.87 ? 47 PRO C CA 1 -ATOM 3058 C C . PRO C 1 47 ? 79.780 -20.649 186.111 1.00 27.06 ? 47 PRO C C 1 -ATOM 3059 O O . PRO C 1 47 ? 79.002 -20.998 187.001 1.00 30.03 ? 47 PRO C O 1 -ATOM 3060 C CB . PRO C 1 47 ? 79.632 -22.209 184.148 1.00 14.15 ? 47 PRO C CB 1 -ATOM 3061 C CG . PRO C 1 47 ? 80.033 -23.604 183.973 1.00 20.17 ? 47 PRO C CG 1 -ATOM 3062 C CD . PRO C 1 47 ? 80.473 -24.105 185.318 1.00 24.50 ? 47 PRO C CD 1 -ATOM 3063 N N . GLY C 1 48 ? 80.017 -19.378 185.808 1.00 31.23 ? 48 GLY C N 1 -ATOM 3064 C CA . GLY C 1 48 ? 79.388 -18.301 186.546 1.00 35.59 ? 48 GLY C CA 1 -ATOM 3065 C C . GLY C 1 48 ? 80.104 -17.001 186.239 1.00 40.58 ? 48 GLY C C 1 -ATOM 3066 O O . GLY C 1 48 ? 81.009 -16.987 185.406 1.00 43.29 ? 48 GLY C O 1 -ATOM 3067 N N . PRO C 1 49 ? 79.747 -15.898 186.912 1.00 42.09 ? 49 PRO C N 1 -ATOM 3068 C CA . PRO C 1 49 ? 80.378 -14.600 186.672 1.00 42.73 ? 49 PRO C CA 1 -ATOM 3069 C C . PRO C 1 49 ? 81.894 -14.522 186.844 1.00 48.74 ? 49 PRO C C 1 -ATOM 3070 O O . PRO C 1 49 ? 82.584 -13.909 186.019 1.00 59.27 ? 49 PRO C O 1 -ATOM 3071 C CB . PRO C 1 49 ? 79.644 -13.661 187.628 1.00 40.02 ? 49 PRO C CB 1 -ATOM 3072 C CG . PRO C 1 49 ? 78.367 -14.356 187.941 1.00 41.04 ? 49 PRO C CG 1 -ATOM 3073 C CD . PRO C 1 49 ? 78.713 -15.810 187.953 1.00 44.18 ? 49 PRO C CD 1 -ATOM 3074 N N . LEU C 1 50 ? 82.432 -15.130 187.894 1.00 41.37 ? 50 LEU C N 1 -ATOM 3075 C CA . LEU C 1 50 ? 83.874 -15.040 188.091 1.00 41.91 ? 50 LEU C CA 1 -ATOM 3076 C C . LEU C 1 50 ? 84.558 -16.400 188.103 1.00 42.87 ? 50 LEU C C 1 -ATOM 3077 O O . LEU C 1 50 ? 85.194 -16.787 189.093 1.00 44.52 ? 50 LEU C O 1 -ATOM 3078 C CB . LEU C 1 50 ? 84.167 -14.277 189.388 1.00 40.77 ? 50 LEU C CB 1 -ATOM 3079 C CG . LEU C 1 50 ? 83.296 -13.034 189.635 1.00 34.36 ? 50 LEU C CG 1 -ATOM 3080 C CD1 . LEU C 1 50 ? 83.287 -12.690 191.114 1.00 30.16 ? 50 LEU C CD1 1 -ATOM 3081 C CD2 . LEU C 1 50 ? 83.813 -11.866 188.816 1.00 22.95 ? 50 LEU C CD2 1 -ATOM 3082 N N . SER C 1 51 ? 84.438 -17.114 186.985 1.00 40.87 ? 51 SER C N 1 -ATOM 3083 C CA . SER C 1 51 ? 85.016 -18.449 186.857 1.00 37.54 ? 51 SER C CA 1 -ATOM 3084 C C . SER C 1 51 ? 86.173 -18.517 185.869 1.00 35.86 ? 51 SER C C 1 -ATOM 3085 O O . SER C 1 51 ? 86.934 -19.488 185.865 1.00 40.36 ? 51 SER C O 1 -ATOM 3086 C CB . SER C 1 51 ? 83.936 -19.443 186.433 1.00 33.46 ? 51 SER C CB 1 -ATOM 3087 O OG . SER C 1 51 ? 83.023 -18.830 185.540 1.00 33.45 ? 51 SER C OG 1 -ATOM 3088 N N . SER C 1 52 ? 86.302 -17.493 185.033 1.00 31.70 ? 52 SER C N 1 -ATOM 3089 C CA . SER C 1 52 ? 87.372 -17.448 184.046 1.00 32.40 ? 52 SER C CA 1 -ATOM 3090 C C . SER C 1 52 ? 88.734 -17.489 184.735 1.00 34.80 ? 52 SER C C 1 -ATOM 3091 O O . SER C 1 52 ? 88.863 -17.075 185.888 1.00 36.78 ? 52 SER C O 1 -ATOM 3092 C CB . SER C 1 52 ? 87.251 -16.173 183.216 1.00 31.28 ? 52 SER C CB 1 -ATOM 3093 O OG . SER C 1 52 ? 86.335 -15.273 183.817 1.00 40.53 ? 52 SER C OG 1 -ATOM 3094 N N . ASN C 1 53 ? 89.743 -18.003 184.032 1.00 37.01 ? 53 ASN C N 1 -ATOM 3095 C CA . ASN C 1 53 ? 91.097 -18.089 184.575 1.00 34.32 ? 53 ASN C CA 1 -ATOM 3096 C C . ASN C 1 53 ? 91.488 -16.692 185.036 1.00 34.93 ? 53 ASN C C 1 -ATOM 3097 O O . ASN C 1 53 ? 92.010 -16.508 186.139 1.00 31.58 ? 53 ASN C O 1 -ATOM 3098 C CB . ASN C 1 53 ? 92.075 -18.578 183.498 1.00 39.01 ? 53 ASN C CB 1 -ATOM 3099 C CG . ASN C 1 53 ? 93.421 -19.007 184.071 1.00 44.53 ? 53 ASN C CG 1 -ATOM 3100 O OD1 . ASN C 1 53 ? 94.429 -19.078 183.358 1.00 41.49 ? 53 ASN C OD1 1 -ATOM 3101 N ND2 . ASN C 1 53 ? 93.441 -19.298 185.368 1.00 56.86 ? 53 ASN C ND2 1 -ATOM 3102 N N . THR C 1 54 ? 91.234 -15.710 184.173 1.00 33.67 ? 54 THR C N 1 -ATOM 3103 C CA . THR C 1 54 ? 91.525 -14.318 184.487 1.00 35.84 ? 54 THR C CA 1 -ATOM 3104 C C . THR C 1 54 ? 90.284 -13.489 184.197 1.00 37.72 ? 54 THR C C 1 -ATOM 3105 O O . THR C 1 54 ? 89.406 -13.907 183.445 1.00 39.86 ? 54 THR C O 1 -ATOM 3106 C CB . THR C 1 54 ? 92.695 -13.746 183.651 1.00 34.43 ? 54 THR C CB 1 -ATOM 3107 O OG1 . THR C 1 54 ? 92.184 -13.225 182.424 1.00 31.37 ? 54 THR C OG1 1 -ATOM 3108 C CG2 . THR C 1 54 ? 93.735 -14.814 183.353 1.00 38.03 ? 54 THR C CG2 1 -ATOM 3109 N N . TRP C 1 55 ? 90.228 -12.309 184.802 1.00 41.09 ? 55 TRP C N 1 -ATOM 3110 C CA . TRP C 1 55 ? 89.106 -11.397 184.649 1.00 38.49 ? 55 TRP C CA 1 -ATOM 3111 C C . TRP C 1 55 ? 89.635 -9.973 184.805 1.00 34.76 ? 55 TRP C C 1 -ATOM 3112 O O . TRP C 1 55 ? 90.197 -9.622 185.843 1.00 35.92 ? 55 TRP C O 1 -ATOM 3113 C CB . TRP C 1 55 ? 88.063 -11.693 185.732 1.00 45.54 ? 55 TRP C CB 1 -ATOM 3114 C CG . TRP C 1 55 ? 86.872 -10.790 185.721 1.00 59.02 ? 55 TRP C CG 1 -ATOM 3115 C CD1 . TRP C 1 55 ? 86.737 -9.593 186.369 1.00 62.68 ? 55 TRP C CD1 1 -ATOM 3116 C CD2 . TRP C 1 55 ? 85.634 -11.021 185.046 1.00 70.17 ? 55 TRP C CD2 1 -ATOM 3117 N NE1 . TRP C 1 55 ? 85.490 -9.065 186.140 1.00 62.30 ? 55 TRP C NE1 1 -ATOM 3118 C CE2 . TRP C 1 55 ? 84.791 -9.922 185.330 1.00 72.99 ? 55 TRP C CE2 1 -ATOM 3119 C CE3 . TRP C 1 55 ? 85.151 -12.053 184.228 1.00 78.06 ? 55 TRP C CE3 1 -ATOM 3120 C CZ2 . TRP C 1 55 ? 83.489 -9.826 184.822 1.00 81.47 ? 55 TRP C CZ2 1 -ATOM 3121 C CZ3 . TRP C 1 55 ? 83.854 -11.958 183.722 1.00 82.37 ? 55 TRP C CZ3 1 -ATOM 3122 C CH2 . TRP C 1 55 ? 83.039 -10.851 184.023 1.00 83.19 ? 55 TRP C CH2 1 -ATOM 3123 N N . PRO C 1 56 ? 89.481 -9.137 183.768 1.00 31.00 ? 56 PRO C N 1 -ATOM 3124 C CA . PRO C 1 56 ? 89.957 -7.754 183.839 1.00 28.22 ? 56 PRO C CA 1 -ATOM 3125 C C . PRO C 1 56 ? 88.853 -6.882 184.411 1.00 26.57 ? 56 PRO C C 1 -ATOM 3126 O O . PRO C 1 56 ? 87.684 -7.085 184.093 1.00 28.20 ? 56 PRO C O 1 -ATOM 3127 C CB . PRO C 1 56 ? 90.231 -7.409 182.387 1.00 21.25 ? 56 PRO C CB 1 -ATOM 3128 C CG . PRO C 1 56 ? 89.156 -8.155 181.660 1.00 21.74 ? 56 PRO C CG 1 -ATOM 3129 C CD . PRO C 1 56 ? 88.864 -9.419 182.462 1.00 26.56 ? 56 PRO C CD 1 -ATOM 3130 N N . LEU C 1 57 ? 89.208 -5.920 185.252 1.00 25.30 ? 57 LEU C N 1 -ATOM 3131 C CA . LEU C 1 57 ? 88.197 -5.047 185.821 1.00 26.26 ? 57 LEU C CA 1 -ATOM 3132 C C . LEU C 1 57 ? 88.668 -3.610 185.960 1.00 27.50 ? 57 LEU C C 1 -ATOM 3133 O O . LEU C 1 57 ? 89.763 -3.342 186.445 1.00 28.93 ? 57 LEU C O 1 -ATOM 3134 C CB . LEU C 1 57 ? 87.721 -5.602 187.168 1.00 27.20 ? 57 LEU C CB 1 -ATOM 3135 C CG . LEU C 1 57 ? 88.248 -5.094 188.508 1.00 27.12 ? 57 LEU C CG 1 -ATOM 3136 C CD1 . LEU C 1 57 ? 87.801 -3.667 188.776 1.00 26.74 ? 57 LEU C CD1 1 -ATOM 3137 C CD2 . LEU C 1 57 ? 87.706 -6.011 189.589 1.00 30.17 ? 57 LEU C CD2 1 -ATOM 3138 N N . HIS C 1 58 ? 87.828 -2.693 185.499 1.00 29.56 ? 58 HIS C N 1 -ATOM 3139 C CA . HIS C 1 58 ? 88.106 -1.270 185.563 1.00 30.58 ? 58 HIS C CA 1 -ATOM 3140 C C . HIS C 1 58 ? 86.982 -0.678 186.401 1.00 26.88 ? 58 HIS C C 1 -ATOM 3141 O O . HIS C 1 58 ? 85.834 -1.095 186.279 1.00 33.90 ? 58 HIS C O 1 -ATOM 3142 C CB . HIS C 1 58 ? 88.094 -0.661 184.155 1.00 37.30 ? 58 HIS C CB 1 -ATOM 3143 C CG . HIS C 1 58 ? 88.192 0.837 184.145 1.00 62.55 ? 58 HIS C CG 1 -ATOM 3144 N ND1 . HIS C 1 58 ? 89.397 1.507 184.221 1.00 71.16 ? 58 HIS C ND1 1 -ATOM 3145 C CD2 . HIS C 1 58 ? 87.236 1.795 184.085 1.00 67.41 ? 58 HIS C CD2 1 -ATOM 3146 C CE1 . HIS C 1 58 ? 89.178 2.811 184.207 1.00 68.53 ? 58 HIS C CE1 1 -ATOM 3147 N NE2 . HIS C 1 58 ? 87.874 3.012 184.125 1.00 70.55 ? 58 HIS C NE2 1 -ATOM 3148 N N . SER C 1 59 ? 87.297 0.282 187.259 1.00 22.17 ? 59 SER C N 1 -ATOM 3149 C CA . SER C 1 59 ? 86.265 0.883 188.085 1.00 21.36 ? 59 SER C CA 1 -ATOM 3150 C C . SER C 1 59 ? 86.718 2.170 188.762 1.00 22.04 ? 59 SER C C 1 -ATOM 3151 O O . SER C 1 59 ? 87.914 2.434 188.885 1.00 22.63 ? 59 SER C O 1 -ATOM 3152 C CB . SER C 1 59 ? 85.805 -0.130 189.143 1.00 21.70 ? 59 SER C CB 1 -ATOM 3153 O OG . SER C 1 59 ? 85.154 0.494 190.243 1.00 26.64 ? 59 SER C OG 1 -ATOM 3154 N N . VAL C 1 60 ? 85.750 2.984 189.170 1.00 20.09 ? 60 VAL C N 1 -ATOM 3155 C CA . VAL C 1 60 ? 86.039 4.220 189.883 1.00 20.96 ? 60 VAL C CA 1 -ATOM 3156 C C . VAL C 1 60 ? 85.655 3.898 191.322 1.00 20.40 ? 60 VAL C C 1 -ATOM 3157 O O . VAL C 1 60 ? 84.563 3.394 191.574 1.00 25.63 ? 60 VAL C O 1 -ATOM 3158 C CB . VAL C 1 60 ? 85.184 5.395 189.368 1.00 17.72 ? 60 VAL C CB 1 -ATOM 3159 C CG1 . VAL C 1 60 ? 85.208 6.538 190.376 1.00 15.63 ? 60 VAL C CG1 1 -ATOM 3160 C CG2 . VAL C 1 60 ? 85.715 5.867 188.032 1.00 16.96 ? 60 VAL C CG2 1 -ATOM 3161 N N . GLU C 1 61 ? 86.550 4.159 192.264 1.00 19.24 ? 61 GLU C N 1 -ATOM 3162 C CA . GLU C 1 61 ? 86.254 3.851 193.653 1.00 25.64 ? 61 GLU C CA 1 -ATOM 3163 C C . GLU C 1 61 ? 86.627 4.990 194.578 1.00 23.45 ? 61 GLU C C 1 -ATOM 3164 O O . GLU C 1 61 ? 87.750 5.474 194.554 1.00 28.99 ? 61 GLU C O 1 -ATOM 3165 C CB . GLU C 1 61 ? 86.990 2.576 194.077 1.00 27.60 ? 61 GLU C CB 1 -ATOM 3166 C CG . GLU C 1 61 ? 86.283 1.283 193.662 1.00 44.09 ? 61 GLU C CG 1 -ATOM 3167 C CD . GLU C 1 61 ? 84.985 1.053 194.422 1.00 56.10 ? 61 GLU C CD 1 -ATOM 3168 O OE1 . GLU C 1 61 ? 85.041 0.564 195.576 1.00 56.73 ? 61 GLU C OE1 1 -ATOM 3169 O OE2 . GLU C 1 61 ? 83.907 1.364 193.863 1.00 62.57 ? 61 GLU C OE2 1 -ATOM 3170 N N . PHE C 1 62 ? 85.682 5.431 195.393 1.00 22.10 ? 62 PHE C N 1 -ATOM 3171 C CA . PHE C 1 62 ? 85.985 6.507 196.313 1.00 19.42 ? 62 PHE C CA 1 -ATOM 3172 C C . PHE C 1 62 ? 87.055 6.000 197.266 1.00 20.34 ? 62 PHE C C 1 -ATOM 3173 O O . PHE C 1 62 ? 86.878 4.986 197.934 1.00 21.87 ? 62 PHE C O 1 -ATOM 3174 C CB . PHE C 1 62 ? 84.745 6.915 197.095 1.00 13.71 ? 62 PHE C CB 1 -ATOM 3175 C CG . PHE C 1 62 ? 85.035 7.850 198.221 1.00 14.93 ? 62 PHE C CG 1 -ATOM 3176 C CD1 . PHE C 1 62 ? 85.166 9.217 197.989 1.00 15.83 ? 62 PHE C CD1 1 -ATOM 3177 C CD2 . PHE C 1 62 ? 85.194 7.366 199.516 1.00 11.77 ? 62 PHE C CD2 1 -ATOM 3178 C CE1 . PHE C 1 62 ? 85.446 10.093 199.034 1.00 14.46 ? 62 PHE C CE1 1 -ATOM 3179 C CE2 . PHE C 1 62 ? 85.474 8.227 200.569 1.00 6.62 ? 62 PHE C CE2 1 -ATOM 3180 C CZ . PHE C 1 62 ? 85.602 9.597 200.329 1.00 16.27 ? 62 PHE C CZ 1 -ATOM 3181 N N . LEU C 1 63 ? 88.170 6.710 197.320 1.00 23.51 ? 63 LEU C N 1 -ATOM 3182 C CA . LEU C 1 63 ? 89.267 6.331 198.187 1.00 22.19 ? 63 LEU C CA 1 -ATOM 3183 C C . LEU C 1 63 ? 89.117 6.928 199.579 1.00 22.01 ? 63 LEU C C 1 -ATOM 3184 O O . LEU C 1 63 ? 89.064 6.197 200.559 1.00 26.07 ? 63 LEU C O 1 -ATOM 3185 C CB . LEU C 1 63 ? 90.586 6.792 197.580 1.00 23.93 ? 63 LEU C CB 1 -ATOM 3186 C CG . LEU C 1 63 ? 91.825 6.308 198.308 1.00 25.66 ? 63 LEU C CG 1 -ATOM 3187 C CD1 . LEU C 1 63 ? 91.823 4.788 198.334 1.00 33.12 ? 63 LEU C CD1 1 -ATOM 3188 C CD2 . LEU C 1 63 ? 93.055 6.846 197.598 1.00 28.04 ? 63 LEU C CD2 1 -ATOM 3189 N N . ALA C 1 64 ? 89.041 8.251 199.667 1.00 23.34 ? 64 ALA C N 1 -ATOM 3190 C CA . ALA C 1 64 ? 88.917 8.895 200.962 1.00 22.86 ? 64 ALA C CA 1 -ATOM 3191 C C . ALA C 1 64 ? 88.785 10.407 200.894 1.00 24.89 ? 64 ALA C C 1 -ATOM 3192 O O . ALA C 1 64 ? 88.837 11.023 199.831 1.00 28.36 ? 64 ALA C O 1 -ATOM 3193 C CB . ALA C 1 64 ? 90.115 8.527 201.815 1.00 18.57 ? 64 ALA C CB 1 -ATOM 3194 N N . ASP C 1 65 ? 88.592 11.020 202.063 1.00 26.19 ? 65 ASP C N 1 -ATOM 3195 C CA . ASP C 1 65 ? 88.488 12.476 202.163 1.00 28.60 ? 65 ASP C CA 1 -ATOM 3196 C C . ASP C 1 65 ? 89.901 13.017 202.219 1.00 29.94 ? 65 ASP C C 1 -ATOM 3197 O O . ASP C 1 65 ? 90.796 12.369 202.754 1.00 33.05 ? 65 ASP C O 1 -ATOM 3198 C CB . ASP C 1 65 ? 87.776 12.885 203.471 1.00 30.57 ? 65 ASP C CB 1 -ATOM 3199 C CG . ASP C 1 65 ? 86.279 12.883 203.349 1.00 36.09 ? 65 ASP C CG 1 -ATOM 3200 O OD1 . ASP C 1 65 ? 85.770 12.329 202.362 1.00 44.92 ? 65 ASP C OD1 1 -ATOM 3201 O OD2 . ASP C 1 65 ? 85.621 13.436 204.244 1.00 37.23 ? 65 ASP C OD2 1 -ATOM 3202 N N . PHE C 1 66 ? 90.127 14.189 201.644 1.00 31.12 ? 66 PHE C N 1 -ATOM 3203 C CA . PHE C 1 66 ? 91.457 14.767 201.743 1.00 29.56 ? 66 PHE C CA 1 -ATOM 3204 C C . PHE C 1 66 ? 91.421 15.479 203.106 1.00 30.97 ? 66 PHE C C 1 -ATOM 3205 O O . PHE C 1 66 ? 90.963 16.619 203.205 1.00 27.72 ? 66 PHE C O 1 -ATOM 3206 C CB . PHE C 1 66 ? 91.695 15.754 200.598 1.00 27.71 ? 66 PHE C CB 1 -ATOM 3207 C CG . PHE C 1 66 ? 92.876 16.654 200.803 1.00 29.00 ? 66 PHE C CG 1 -ATOM 3208 C CD1 . PHE C 1 66 ? 94.089 16.154 201.270 1.00 28.41 ? 66 PHE C CD1 1 -ATOM 3209 C CD2 . PHE C 1 66 ? 92.759 18.020 200.585 1.00 27.11 ? 66 PHE C CD2 1 -ATOM 3210 C CE1 . PHE C 1 66 ? 95.173 17.007 201.519 1.00 27.13 ? 66 PHE C CE1 1 -ATOM 3211 C CE2 . PHE C 1 66 ? 93.833 18.881 200.831 1.00 31.55 ? 66 PHE C CE2 1 -ATOM 3212 C CZ . PHE C 1 66 ? 95.041 18.370 201.304 1.00 31.77 ? 66 PHE C CZ 1 -ATOM 3213 N N . LYS C 1 67 ? 91.835 14.779 204.161 1.00 34.77 ? 67 LYS C N 1 -ATOM 3214 C CA . LYS C 1 67 ? 91.837 15.351 205.508 1.00 38.00 ? 67 LYS C CA 1 -ATOM 3215 C C . LYS C 1 67 ? 93.051 16.237 205.694 1.00 39.05 ? 67 LYS C C 1 -ATOM 3216 O O . LYS C 1 67 ? 94.177 15.827 205.434 1.00 56.87 ? 67 LYS C O 1 -ATOM 3217 C CB . LYS C 1 67 ? 91.856 14.260 206.585 1.00 50.61 ? 67 LYS C CB 1 -ATOM 3218 C CG . LYS C 1 67 ? 90.862 14.496 207.709 1.00 56.91 ? 67 LYS C CG 1 -ATOM 3219 C CD . LYS C 1 67 ? 89.688 13.541 207.582 1.00 58.29 ? 67 LYS C CD 1 -ATOM 3220 C CE . LYS C 1 67 ? 89.707 12.506 208.693 1.00 63.11 ? 67 LYS C CE 1 -ATOM 3221 N NZ . LYS C 1 67 ? 88.794 11.365 208.382 1.00 66.25 ? 67 LYS C NZ 1 -ATOM 3222 N N . ARG C 1 68 ? 92.821 17.455 206.154 1.00 29.59 ? 68 ARG C N 1 -ATOM 3223 C CA . ARG C 1 68 ? 93.899 18.404 206.386 1.00 30.51 ? 68 ARG C CA 1 -ATOM 3224 C C . ARG C 1 68 ? 94.106 18.608 207.887 1.00 32.26 ? 68 ARG C C 1 -ATOM 3225 O O . ARG C 1 68 ? 93.301 19.280 208.532 1.00 26.56 ? 68 ARG C O 1 -ATOM 3226 C CB . ARG C 1 68 ? 93.540 19.735 205.747 1.00 20.70 ? 68 ARG C CB 1 -ATOM 3227 C CG . ARG C 1 68 ? 94.607 20.288 204.862 1.00 21.16 ? 68 ARG C CG 1 -ATOM 3228 C CD . ARG C 1 68 ? 94.001 21.051 203.708 1.00 18.83 ? 68 ARG C CD 1 -ATOM 3229 N NE . ARG C 1 68 ? 93.139 22.141 204.166 1.00 21.98 ? 68 ARG C NE 1 -ATOM 3230 C CZ . ARG C 1 68 ? 93.243 23.399 203.749 1.00 21.89 ? 68 ARG C CZ 1 -ATOM 3231 N NH1 . ARG C 1 68 ? 94.173 23.729 202.862 1.00 26.72 ? 68 ARG C NH1 1 -ATOM 3232 N NH2 . ARG C 1 68 ? 92.410 24.324 204.202 1.00 19.72 ? 68 ARG C NH2 1 -ATOM 3233 N N . SER C 1 69 ? 95.172 18.038 208.448 1.00 37.54 ? 69 SER C N 1 -ATOM 3234 C CA . SER C 1 69 ? 95.428 18.185 209.887 1.00 38.94 ? 69 SER C CA 1 -ATOM 3235 C C . SER C 1 69 ? 95.870 19.597 210.238 1.00 41.50 ? 69 SER C C 1 -ATOM 3236 O O . SER C 1 69 ? 96.536 20.265 209.449 1.00 46.40 ? 69 SER C O 1 -ATOM 3237 C CB . SER C 1 69 ? 96.495 17.190 210.363 1.00 39.48 ? 69 SER C CB 1 -ATOM 3238 O OG . SER C 1 69 ? 96.867 17.446 211.711 1.00 37.53 ? 69 SER C OG 1 -ATOM 3239 N N . SER C 1 70 ? 95.497 20.056 211.425 1.00 40.60 ? 70 SER C N 1 -ATOM 3240 C CA . SER C 1 70 ? 95.874 21.398 211.852 1.00 44.05 ? 70 SER C CA 1 -ATOM 3241 C C . SER C 1 70 ? 97.046 21.348 212.816 1.00 40.93 ? 70 SER C C 1 -ATOM 3242 O O . SER C 1 70 ? 97.523 22.380 213.280 1.00 42.92 ? 70 SER C O 1 -ATOM 3243 C CB . SER C 1 70 ? 94.696 22.089 212.530 1.00 48.68 ? 70 SER C CB 1 -ATOM 3244 O OG . SER C 1 70 ? 93.865 21.135 213.169 1.00 68.88 ? 70 SER C OG 1 -ATOM 3245 N N . THR C 1 71 ? 97.511 20.142 213.108 1.00 37.72 ? 71 THR C N 1 -ATOM 3246 C CA . THR C 1 71 ? 98.622 19.964 214.026 1.00 36.66 ? 71 THR C CA 1 -ATOM 3247 C C . THR C 1 71 ? 99.766 19.168 213.415 1.00 35.92 ? 71 THR C C 1 -ATOM 3248 O O . THR C 1 71 ? 100.931 19.446 213.683 1.00 38.58 ? 71 THR C O 1 -ATOM 3249 C CB . THR C 1 71 ? 98.160 19.255 215.307 1.00 35.69 ? 71 THR C CB 1 -ATOM 3250 O OG1 . THR C 1 71 ? 97.634 17.962 214.980 1.00 35.72 ? 71 THR C OG1 1 -ATOM 3251 C CG2 . THR C 1 71 ? 97.088 20.071 215.997 1.00 33.89 ? 71 THR C CG2 1 -ATOM 3252 N N . SER C 1 72 ? 99.439 18.178 212.596 1.00 32.32 ? 72 SER C N 1 -ATOM 3253 C CA . SER C 1 72 ? 100.464 17.357 211.973 1.00 31.91 ? 72 SER C CA 1 -ATOM 3254 C C . SER C 1 72 ? 100.783 17.799 210.549 1.00 33.69 ? 72 SER C C 1 -ATOM 3255 O O . SER C 1 72 ? 99.914 18.287 209.826 1.00 35.11 ? 72 SER C O 1 -ATOM 3256 C CB . SER C 1 72 ? 100.023 15.896 211.965 1.00 33.13 ? 72 SER C CB 1 -ATOM 3257 O OG . SER C 1 72 ? 100.922 15.098 211.216 1.00 41.52 ? 72 SER C OG 1 -ATOM 3258 N N . ALA C 1 73 ? 102.040 17.626 210.153 1.00 31.51 ? 73 ALA C N 1 -ATOM 3259 C CA . ALA C 1 73 ? 102.476 17.983 208.811 1.00 29.93 ? 73 ALA C CA 1 -ATOM 3260 C C . ALA C 1 73 ? 102.691 16.694 208.035 1.00 32.77 ? 73 ALA C C 1 -ATOM 3261 O O . ALA C 1 73 ? 102.927 16.709 206.825 1.00 33.66 ? 73 ALA C O 1 -ATOM 3262 C CB . ALA C 1 73 ? 103.768 18.766 208.876 1.00 28.23 ? 73 ALA C CB 1 -ATOM 3263 N N . ASP C 1 74 ? 102.601 15.579 208.753 1.00 34.72 ? 74 ASP C N 1 -ATOM 3264 C CA . ASP C 1 74 ? 102.794 14.254 208.180 1.00 34.48 ? 74 ASP C CA 1 -ATOM 3265 C C . ASP C 1 74 ? 101.759 13.891 207.137 1.00 30.12 ? 74 ASP C C 1 -ATOM 3266 O O . ASP C 1 74 ? 100.583 14.221 207.270 1.00 31.71 ? 74 ASP C O 1 -ATOM 3267 C CB . ASP C 1 74 ? 102.779 13.210 209.285 1.00 39.34 ? 74 ASP C CB 1 -ATOM 3268 C CG . ASP C 1 74 ? 104.159 12.881 209.770 1.00 53.65 ? 74 ASP C CG 1 -ATOM 3269 O OD1 . ASP C 1 74 ? 104.919 12.258 208.991 1.00 62.73 ? 74 ASP C OD1 1 -ATOM 3270 O OD2 . ASP C 1 74 ? 104.487 13.250 210.919 1.00 57.94 ? 74 ASP C OD2 1 -ATOM 3271 N N . ALA C 1 75 ? 102.205 13.202 206.095 1.00 24.52 ? 75 ALA C N 1 -ATOM 3272 C CA . ALA C 1 75 ? 101.306 12.793 205.030 1.00 21.22 ? 75 ALA C CA 1 -ATOM 3273 C C . ALA C 1 75 ? 100.497 11.601 205.494 1.00 22.63 ? 75 ALA C C 1 -ATOM 3274 O O . ALA C 1 75 ? 100.917 10.861 206.385 1.00 24.97 ? 75 ALA C O 1 -ATOM 3275 C CB . ALA C 1 75 ? 102.095 12.423 203.792 1.00 14.83 ? 75 ALA C CB 1 -ATOM 3276 N N . THR C 1 76 ? 99.326 11.423 204.897 1.00 21.94 ? 76 THR C N 1 -ATOM 3277 C CA . THR C 1 76 ? 98.488 10.290 205.232 1.00 19.09 ? 76 THR C CA 1 -ATOM 3278 C C . THR C 1 76 ? 98.706 9.247 204.152 1.00 22.41 ? 76 THR C C 1 -ATOM 3279 O O . THR C 1 76 ? 98.782 9.558 202.963 1.00 25.57 ? 76 THR C O 1 -ATOM 3280 C CB . THR C 1 76 ? 97.022 10.678 205.288 1.00 18.54 ? 76 THR C CB 1 -ATOM 3281 O OG1 . THR C 1 76 ? 96.773 11.359 206.520 1.00 21.04 ? 76 THR C OG1 1 -ATOM 3282 C CG2 . THR C 1 76 ? 96.139 9.443 205.209 1.00 16.69 ? 76 THR C CG2 1 -ATOM 3283 N N . THR C 1 77 ? 98.799 8.003 204.585 1.00 21.88 ? 77 THR C N 1 -ATOM 3284 C CA . THR C 1 77 ? 99.059 6.885 203.706 1.00 20.06 ? 77 THR C CA 1 -ATOM 3285 C C . THR C 1 77 ? 97.811 6.061 203.373 1.00 22.45 ? 77 THR C C 1 -ATOM 3286 O O . THR C 1 77 ? 96.907 5.925 204.196 1.00 27.39 ? 77 THR C O 1 -ATOM 3287 C CB . THR C 1 77 ? 100.122 6.012 204.383 1.00 22.26 ? 77 THR C CB 1 -ATOM 3288 O OG1 . THR C 1 77 ? 101.395 6.303 203.800 1.00 26.79 ? 77 THR C OG1 1 -ATOM 3289 C CG2 . THR C 1 77 ? 99.784 4.525 204.272 1.00 32.05 ? 77 THR C CG2 1 -ATOM 3290 N N . TYR C 1 78 ? 97.765 5.514 202.163 1.00 18.84 ? 78 TYR C N 1 -ATOM 3291 C CA . TYR C 1 78 ? 96.639 4.684 201.730 1.00 15.52 ? 78 TYR C CA 1 -ATOM 3292 C C . TYR C 1 78 ? 97.201 3.478 200.981 1.00 15.07 ? 78 TYR C C 1 -ATOM 3293 O O . TYR C 1 78 ? 97.880 3.640 199.968 1.00 22.37 ? 78 TYR C O 1 -ATOM 3294 C CB . TYR C 1 78 ? 95.711 5.485 200.809 1.00 18.01 ? 78 TYR C CB 1 -ATOM 3295 C CG . TYR C 1 78 ? 95.072 6.679 201.481 1.00 25.96 ? 78 TYR C CG 1 -ATOM 3296 C CD1 . TYR C 1 78 ? 93.957 6.525 202.300 1.00 25.70 ? 78 TYR C CD1 1 -ATOM 3297 C CD2 . TYR C 1 78 ? 95.608 7.960 201.333 1.00 29.92 ? 78 TYR C CD2 1 -ATOM 3298 C CE1 . TYR C 1 78 ? 93.389 7.613 202.959 1.00 27.25 ? 78 TYR C CE1 1 -ATOM 3299 C CE2 . TYR C 1 78 ? 95.045 9.061 201.991 1.00 26.81 ? 78 TYR C CE2 1 -ATOM 3300 C CZ . TYR C 1 78 ? 93.938 8.876 202.804 1.00 29.11 ? 78 TYR C CZ 1 -ATOM 3301 O OH . TYR C 1 78 ? 93.377 9.946 203.465 1.00 31.11 ? 78 TYR C OH 1 -ATOM 3302 N N . ASP C 1 79 ? 96.933 2.272 201.473 1.00 13.32 ? 79 ASP C N 1 -ATOM 3303 C CA . ASP C 1 79 ? 97.444 1.064 200.825 1.00 14.67 ? 79 ASP C CA 1 -ATOM 3304 C C . ASP C 1 79 ? 96.692 0.742 199.542 1.00 16.38 ? 79 ASP C C 1 -ATOM 3305 O O . ASP C 1 79 ? 95.489 0.474 199.566 1.00 15.18 ? 79 ASP C O 1 -ATOM 3306 C CB . ASP C 1 79 ? 97.358 -0.128 201.771 1.00 17.00 ? 79 ASP C CB 1 -ATOM 3307 C CG . ASP C 1 79 ? 98.058 0.122 203.090 1.00 23.66 ? 79 ASP C CG 1 -ATOM 3308 O OD1 . ASP C 1 79 ? 99.160 0.720 203.100 1.00 21.51 ? 79 ASP C OD1 1 -ATOM 3309 O OD2 . ASP C 1 79 ? 97.494 -0.285 204.126 1.00 29.03 ? 79 ASP C OD2 1 -ATOM 3310 N N . CYS C 1 80 ? 97.411 0.764 198.424 1.00 19.67 ? 80 CYS C N 1 -ATOM 3311 C CA . CYS C 1 80 ? 96.822 0.489 197.116 1.00 25.13 ? 80 CYS C CA 1 -ATOM 3312 C C . CYS C 1 80 ? 96.653 -0.997 196.884 1.00 28.13 ? 80 CYS C C 1 -ATOM 3313 O O . CYS C 1 80 ? 97.403 -1.621 196.130 1.00 32.49 ? 80 CYS C O 1 -ATOM 3314 C CB . CYS C 1 80 ? 97.694 1.094 196.030 1.00 20.48 ? 80 CYS C CB 1 -ATOM 3315 S SG . CYS C 1 80 ? 97.886 2.865 196.255 1.00 33.10 ? 80 CYS C SG 1 -ATOM 3316 N N . VAL C 1 81 ? 95.639 -1.548 197.535 1.00 25.72 ? 81 VAL C N 1 -ATOM 3317 C CA . VAL C 1 81 ? 95.350 -2.961 197.461 1.00 22.30 ? 81 VAL C CA 1 -ATOM 3318 C C . VAL C 1 81 ? 93.823 -3.115 197.380 1.00 22.49 ? 81 VAL C C 1 -ATOM 3319 O O . VAL C 1 81 ? 93.086 -2.318 197.950 1.00 25.77 ? 81 VAL C O 1 -ATOM 3320 C CB . VAL C 1 81 ? 95.957 -3.650 198.710 1.00 19.44 ? 81 VAL C CB 1 -ATOM 3321 C CG1 . VAL C 1 81 ? 95.107 -3.355 199.942 1.00 12.78 ? 81 VAL C CG1 1 -ATOM 3322 C CG2 . VAL C 1 81 ? 96.105 -5.138 198.471 1.00 38.07 ? 81 VAL C CG2 1 -ATOM 3323 N N . PRO C 1 82 ? 93.332 -4.126 196.641 1.00 22.76 ? 82 PRO C N 1 -ATOM 3324 C CA . PRO C 1 82 ? 91.900 -4.397 196.461 1.00 23.67 ? 82 PRO C CA 1 -ATOM 3325 C C . PRO C 1 82 ? 90.960 -4.336 197.662 1.00 25.86 ? 82 PRO C C 1 -ATOM 3326 O O . PRO C 1 82 ? 89.911 -3.699 197.585 1.00 24.97 ? 82 PRO C O 1 -ATOM 3327 C CB . PRO C 1 82 ? 91.878 -5.773 195.804 1.00 18.76 ? 82 PRO C CB 1 -ATOM 3328 C CG . PRO C 1 82 ? 93.135 -5.810 195.031 1.00 20.85 ? 82 PRO C CG 1 -ATOM 3329 C CD . PRO C 1 82 ? 94.151 -5.086 195.880 1.00 21.97 ? 82 PRO C CD 1 -ATOM 3330 N N . PHE C 1 83 ? 91.309 -4.984 198.768 1.00 27.79 ? 83 PHE C N 1 -ATOM 3331 C CA . PHE C 1 83 ? 90.399 -4.970 199.906 1.00 25.71 ? 83 PHE C CA 1 -ATOM 3332 C C . PHE C 1 83 ? 90.055 -3.586 200.447 1.00 25.45 ? 83 PHE C C 1 -ATOM 3333 O O . PHE C 1 83 ? 89.164 -3.451 201.281 1.00 29.69 ? 83 PHE C O 1 -ATOM 3334 C CB . PHE C 1 83 ? 90.898 -5.904 201.024 1.00 23.96 ? 83 PHE C CB 1 -ATOM 3335 C CG . PHE C 1 83 ? 92.078 -5.390 201.795 1.00 21.36 ? 83 PHE C CG 1 -ATOM 3336 C CD1 . PHE C 1 83 ? 91.969 -4.273 202.609 1.00 18.65 ? 83 PHE C CD1 1 -ATOM 3337 C CD2 . PHE C 1 83 ? 93.294 -6.061 201.746 1.00 24.63 ? 83 PHE C CD2 1 -ATOM 3338 C CE1 . PHE C 1 83 ? 93.051 -3.838 203.367 1.00 19.55 ? 83 PHE C CE1 1 -ATOM 3339 C CE2 . PHE C 1 83 ? 94.385 -5.631 202.505 1.00 20.82 ? 83 PHE C CE2 1 -ATOM 3340 C CZ . PHE C 1 83 ? 94.261 -4.519 203.312 1.00 18.04 ? 83 PHE C CZ 1 -ATOM 3341 N N . ASN C 1 84 ? 90.737 -2.556 199.957 1.00 24.86 ? 84 ASN C N 1 -ATOM 3342 C CA . ASN C 1 84 ? 90.456 -1.191 200.399 1.00 24.09 ? 84 ASN C CA 1 -ATOM 3343 C C . ASN C 1 84 ? 89.467 -0.493 199.468 1.00 26.75 ? 84 ASN C C 1 -ATOM 3344 O O . ASN C 1 84 ? 89.201 0.697 199.614 1.00 31.04 ? 84 ASN C O 1 -ATOM 3345 C CB . ASN C 1 84 ? 91.744 -0.376 200.472 1.00 15.46 ? 84 ASN C CB 1 -ATOM 3346 C CG . ASN C 1 84 ? 92.490 -0.603 201.758 1.00 23.32 ? 84 ASN C CG 1 -ATOM 3347 O OD1 . ASN C 1 84 ? 91.885 -0.895 202.793 1.00 22.46 ? 84 ASN C OD1 1 -ATOM 3348 N ND2 . ASN C 1 84 ? 93.815 -0.478 201.709 1.00 26.57 ? 84 ASN C ND2 1 -ATOM 3349 N N . LEU C 1 85 ? 88.932 -1.243 198.509 1.00 25.88 ? 85 LEU C N 1 -ATOM 3350 C CA . LEU C 1 85 ? 87.966 -0.724 197.546 1.00 24.06 ? 85 LEU C CA 1 -ATOM 3351 C C . LEU C 1 85 ? 86.727 -1.613 197.631 1.00 27.41 ? 85 LEU C C 1 -ATOM 3352 O O . LEU C 1 85 ? 86.595 -2.583 196.883 1.00 29.34 ? 85 LEU C O 1 -ATOM 3353 C CB . LEU C 1 85 ? 88.550 -0.794 196.138 1.00 28.95 ? 85 LEU C CB 1 -ATOM 3354 C CG . LEU C 1 85 ? 89.444 0.339 195.626 1.00 28.43 ? 85 LEU C CG 1 -ATOM 3355 C CD1 . LEU C 1 85 ? 90.315 0.905 196.731 1.00 24.31 ? 85 LEU C CD1 1 -ATOM 3356 C CD2 . LEU C 1 85 ? 90.299 -0.218 194.501 1.00 29.50 ? 85 LEU C CD2 1 -ATOM 3357 N N . PRO C 1 86 ? 85.793 -1.278 198.537 1.00 27.45 ? 86 PRO C N 1 -ATOM 3358 C CA . PRO C 1 86 ? 84.541 -2.002 198.789 1.00 25.22 ? 86 PRO C CA 1 -ATOM 3359 C C . PRO C 1 86 ? 83.876 -2.719 197.619 1.00 26.60 ? 86 PRO C C 1 -ATOM 3360 O O . PRO C 1 86 ? 83.635 -3.925 197.683 1.00 26.46 ? 86 PRO C O 1 -ATOM 3361 C CB . PRO C 1 86 ? 83.641 -0.939 199.394 1.00 22.79 ? 86 PRO C CB 1 -ATOM 3362 C CG . PRO C 1 86 ? 84.583 -0.069 200.135 1.00 25.21 ? 86 PRO C CG 1 -ATOM 3363 C CD . PRO C 1 86 ? 85.897 -0.081 199.388 1.00 24.36 ? 86 PRO C CD 1 -ATOM 3364 N N . ARG C 1 87 ? 83.567 -1.992 196.555 1.00 24.31 ? 87 ARG C N 1 -ATOM 3365 C CA . ARG C 1 87 ? 82.913 -2.621 195.422 1.00 23.62 ? 87 ARG C CA 1 -ATOM 3366 C C . ARG C 1 87 ? 83.858 -3.563 194.692 1.00 24.91 ? 87 ARG C C 1 -ATOM 3367 O O . ARG C 1 87 ? 83.517 -4.715 194.425 1.00 26.79 ? 87 ARG C O 1 -ATOM 3368 C CB . ARG C 1 87 ? 82.386 -1.564 194.463 1.00 21.73 ? 87 ARG C CB 1 -ATOM 3369 C CG . ARG C 1 87 ? 81.240 -2.052 193.613 1.00 26.76 ? 87 ARG C CG 1 -ATOM 3370 C CD . ARG C 1 87 ? 80.493 -0.890 193.003 1.00 38.38 ? 87 ARG C CD 1 -ATOM 3371 N NE . ARG C 1 87 ? 81.357 -0.071 192.162 1.00 43.40 ? 87 ARG C NE 1 -ATOM 3372 C CZ . ARG C 1 87 ? 80.953 1.021 191.525 1.00 43.77 ? 87 ARG C CZ 1 -ATOM 3373 N NH1 . ARG C 1 87 ? 79.690 1.420 191.626 1.00 41.17 ? 87 ARG C NH1 1 -ATOM 3374 N NH2 . ARG C 1 87 ? 81.810 1.707 190.781 1.00 40.48 ? 87 ARG C NH2 1 -ATOM 3375 N N . VAL C 1 88 ? 85.048 -3.072 194.370 1.00 26.67 ? 88 VAL C N 1 -ATOM 3376 C CA . VAL C 1 88 ? 86.037 -3.885 193.673 1.00 24.20 ? 88 VAL C CA 1 -ATOM 3377 C C . VAL C 1 88 ? 86.367 -5.127 194.484 1.00 21.36 ? 88 VAL C C 1 -ATOM 3378 O O . VAL C 1 88 ? 86.502 -6.218 193.935 1.00 23.58 ? 88 VAL C O 1 -ATOM 3379 C CB . VAL C 1 88 ? 87.334 -3.092 193.433 1.00 22.68 ? 88 VAL C CB 1 -ATOM 3380 C CG1 . VAL C 1 88 ? 88.387 -3.992 192.830 1.00 20.61 ? 88 VAL C CG1 1 -ATOM 3381 C CG2 . VAL C 1 88 ? 87.051 -1.921 192.515 1.00 23.60 ? 88 VAL C CG2 1 -ATOM 3382 N N . TRP C 1 89 ? 86.492 -4.953 195.795 1.00 17.61 ? 89 TRP C N 1 -ATOM 3383 C CA . TRP C 1 89 ? 86.807 -6.053 196.691 1.00 18.86 ? 89 TRP C CA 1 -ATOM 3384 C C . TRP C 1 89 ? 85.801 -7.192 196.568 1.00 21.30 ? 89 TRP C C 1 -ATOM 3385 O O . TRP C 1 89 ? 86.169 -8.358 196.644 1.00 23.85 ? 89 TRP C O 1 -ATOM 3386 C CB . TRP C 1 89 ? 86.846 -5.548 198.129 1.00 15.37 ? 89 TRP C CB 1 -ATOM 3387 C CG . TRP C 1 89 ? 87.030 -6.622 199.151 1.00 17.06 ? 89 TRP C CG 1 -ATOM 3388 C CD1 . TRP C 1 89 ? 86.235 -6.860 200.227 1.00 16.62 ? 89 TRP C CD1 1 -ATOM 3389 C CD2 . TRP C 1 89 ? 88.088 -7.588 199.211 1.00 17.01 ? 89 TRP C CD2 1 -ATOM 3390 N NE1 . TRP C 1 89 ? 86.726 -7.911 200.959 1.00 20.21 ? 89 TRP C NE1 1 -ATOM 3391 C CE2 . TRP C 1 89 ? 87.865 -8.379 200.358 1.00 18.54 ? 89 TRP C CE2 1 -ATOM 3392 C CE3 . TRP C 1 89 ? 89.202 -7.862 198.408 1.00 19.68 ? 89 TRP C CE3 1 -ATOM 3393 C CZ2 . TRP C 1 89 ? 88.717 -9.432 200.729 1.00 15.20 ? 89 TRP C CZ2 1 -ATOM 3394 C CZ3 . TRP C 1 89 ? 90.052 -8.913 198.777 1.00 22.59 ? 89 TRP C CZ3 1 -ATOM 3395 C CH2 . TRP C 1 89 ? 89.799 -9.683 199.931 1.00 16.98 ? 89 TRP C CH2 1 -ATOM 3396 N N . SER C 1 90 ? 84.531 -6.846 196.375 1.00 27.13 ? 90 SER C N 1 -ATOM 3397 C CA . SER C 1 90 ? 83.465 -7.837 196.234 1.00 27.48 ? 90 SER C CA 1 -ATOM 3398 C C . SER C 1 90 ? 83.794 -8.847 195.147 1.00 26.49 ? 90 SER C C 1 -ATOM 3399 O O . SER C 1 90 ? 83.545 -10.043 195.298 1.00 29.79 ? 90 SER C O 1 -ATOM 3400 C CB . SER C 1 90 ? 82.150 -7.150 195.882 1.00 25.37 ? 90 SER C CB 1 -ATOM 3401 O OG . SER C 1 90 ? 81.522 -6.658 197.045 1.00 39.65 ? 90 SER C OG 1 -ATOM 3402 N N . LEU C 1 91 ? 84.343 -8.345 194.050 1.00 21.21 ? 91 LEU C N 1 -ATOM 3403 C CA . LEU C 1 91 ? 84.722 -9.174 192.923 1.00 22.91 ? 91 LEU C CA 1 -ATOM 3404 C C . LEU C 1 91 ? 86.111 -9.764 193.142 1.00 25.26 ? 91 LEU C C 1 -ATOM 3405 O O . LEU C 1 91 ? 86.336 -10.956 192.952 1.00 28.21 ? 91 LEU C O 1 -ATOM 3406 C CB . LEU C 1 91 ? 84.745 -8.334 191.651 1.00 27.04 ? 91 LEU C CB 1 -ATOM 3407 C CG . LEU C 1 91 ? 83.432 -8.023 190.936 1.00 30.64 ? 91 LEU C CG 1 -ATOM 3408 C CD1 . LEU C 1 91 ? 82.709 -6.882 191.623 1.00 30.18 ? 91 LEU C CD1 1 -ATOM 3409 C CD2 . LEU C 1 91 ? 83.749 -7.649 189.494 1.00 38.32 ? 91 LEU C CD2 1 -ATOM 3410 N N . ALA C 1 92 ? 87.041 -8.911 193.549 1.00 24.73 ? 92 ALA C N 1 -ATOM 3411 C CA . ALA C 1 92 ? 88.418 -9.319 193.766 1.00 21.35 ? 92 ALA C CA 1 -ATOM 3412 C C . ALA C 1 92 ? 88.623 -10.474 194.733 1.00 22.07 ? 92 ALA C C 1 -ATOM 3413 O O . ALA C 1 92 ? 89.560 -11.247 194.564 1.00 27.42 ? 92 ALA C O 1 -ATOM 3414 C CB . ALA C 1 92 ? 89.238 -8.123 194.217 1.00 21.54 ? 92 ALA C CB 1 -ATOM 3415 N N . ARG C 1 93 ? 87.773 -10.608 195.745 1.00 19.98 ? 93 ARG C N 1 -ATOM 3416 C CA . ARG C 1 93 ? 87.965 -11.696 196.699 1.00 22.98 ? 93 ARG C CA 1 -ATOM 3417 C C . ARG C 1 93 ? 87.631 -13.059 196.109 1.00 23.34 ? 93 ARG C C 1 -ATOM 3418 O O . ARG C 1 93 ? 87.867 -14.089 196.735 1.00 26.42 ? 93 ARG C O 1 -ATOM 3419 C CB . ARG C 1 93 ? 87.147 -11.462 197.974 1.00 23.25 ? 93 ARG C CB 1 -ATOM 3420 C CG . ARG C 1 93 ? 85.706 -11.062 197.747 1.00 35.44 ? 93 ARG C CG 1 -ATOM 3421 C CD . ARG C 1 93 ? 85.160 -10.309 198.956 1.00 44.97 ? 93 ARG C CD 1 -ATOM 3422 N NE . ARG C 1 93 ? 84.319 -11.159 199.796 1.00 53.77 ? 93 ARG C NE 1 -ATOM 3423 C CZ . ARG C 1 93 ? 83.135 -11.636 199.422 1.00 57.21 ? 93 ARG C CZ 1 -ATOM 3424 N NH1 . ARG C 1 93 ? 82.658 -11.351 198.217 1.00 58.85 ? 93 ARG C NH1 1 -ATOM 3425 N NH2 . ARG C 1 93 ? 82.431 -12.402 200.247 1.00 52.97 ? 93 ARG C NH2 1 -ATOM 3426 N N . CYS C 1 94 ? 87.086 -13.066 194.899 1.00 21.68 ? 94 CYS C N 1 -ATOM 3427 C CA . CYS C 1 94 ? 86.737 -14.316 194.238 1.00 23.57 ? 94 CYS C CA 1 -ATOM 3428 C C . CYS C 1 94 ? 87.912 -14.837 193.426 1.00 23.38 ? 94 CYS C C 1 -ATOM 3429 O O . CYS C 1 94 ? 87.841 -15.903 192.820 1.00 24.19 ? 94 CYS C O 1 -ATOM 3430 C CB . CYS C 1 94 ? 85.535 -14.106 193.327 1.00 22.79 ? 94 CYS C CB 1 -ATOM 3431 S SG . CYS C 1 94 ? 83.996 -13.892 194.226 1.00 30.24 ? 94 CYS C SG 1 -ATOM 3432 N N . TYR C 1 95 ? 88.991 -14.065 193.412 1.00 24.42 ? 95 TYR C N 1 -ATOM 3433 C CA . TYR C 1 95 ? 90.201 -14.431 192.690 1.00 20.68 ? 95 TYR C CA 1 -ATOM 3434 C C . TYR C 1 95 ? 91.348 -14.405 193.684 1.00 21.14 ? 95 TYR C C 1 -ATOM 3435 O O . TYR C 1 95 ? 91.302 -13.659 194.660 1.00 22.47 ? 95 TYR C O 1 -ATOM 3436 C CB . TYR C 1 95 ? 90.448 -13.445 191.553 1.00 16.20 ? 95 TYR C CB 1 -ATOM 3437 C CG . TYR C 1 95 ? 89.644 -13.776 190.325 1.00 21.57 ? 95 TYR C CG 1 -ATOM 3438 C CD1 . TYR C 1 95 ? 90.135 -14.670 189.375 1.00 25.19 ? 95 TYR C CD1 1 -ATOM 3439 C CD2 . TYR C 1 95 ? 88.372 -13.230 190.126 1.00 21.85 ? 95 TYR C CD2 1 -ATOM 3440 C CE1 . TYR C 1 95 ? 89.381 -15.020 188.258 1.00 27.12 ? 95 TYR C CE1 1 -ATOM 3441 C CE2 . TYR C 1 95 ? 87.607 -13.572 189.010 1.00 21.99 ? 95 TYR C CE2 1 -ATOM 3442 C CZ . TYR C 1 95 ? 88.121 -14.471 188.082 1.00 26.01 ? 95 TYR C CZ 1 -ATOM 3443 O OH . TYR C 1 95 ? 87.378 -14.844 186.988 1.00 29.11 ? 95 TYR C OH 1 -ATOM 3444 N N . SER C 1 96 ? 92.371 -15.218 193.444 1.00 20.25 ? 96 SER C N 1 -ATOM 3445 C CA . SER C 1 96 ? 93.508 -15.292 194.358 1.00 25.40 ? 96 SER C CA 1 -ATOM 3446 C C . SER C 1 96 ? 94.672 -14.384 193.994 1.00 25.49 ? 96 SER C C 1 -ATOM 3447 O O . SER C 1 96 ? 95.492 -14.053 194.845 1.00 28.95 ? 96 SER C O 1 -ATOM 3448 C CB . SER C 1 96 ? 94.017 -16.726 194.428 1.00 26.02 ? 96 SER C CB 1 -ATOM 3449 O OG . SER C 1 96 ? 94.326 -17.193 193.128 1.00 24.59 ? 96 SER C OG 1 -ATOM 3450 N N . MET C 1 97 ? 94.748 -13.992 192.730 1.00 21.69 ? 97 MET C N 1 -ATOM 3451 C CA . MET C 1 97 ? 95.833 -13.146 192.263 1.00 22.08 ? 97 MET C CA 1 -ATOM 3452 C C . MET C 1 97 ? 95.308 -11.942 191.521 1.00 25.65 ? 97 MET C C 1 -ATOM 3453 O O . MET C 1 97 ? 94.301 -12.018 190.815 1.00 31.09 ? 97 MET C O 1 -ATOM 3454 C CB . MET C 1 97 ? 96.748 -13.925 191.318 1.00 25.43 ? 97 MET C CB 1 -ATOM 3455 C CG . MET C 1 97 ? 97.178 -15.280 191.828 1.00 29.29 ? 97 MET C CG 1 -ATOM 3456 S SD . MET C 1 97 ? 98.630 -15.117 192.859 1.00 33.28 ? 97 MET C SD 1 -ATOM 3457 C CE . MET C 1 97 ? 99.889 -14.899 191.606 1.00 38.18 ? 97 MET C CE 1 -ATOM 3458 N N . TRP C 1 98 ? 96.006 -10.826 191.670 1.00 23.31 ? 98 TRP C N 1 -ATOM 3459 C CA . TRP C 1 98 ? 95.613 -9.610 190.990 1.00 20.29 ? 98 TRP C CA 1 -ATOM 3460 C C . TRP C 1 98 ? 96.860 -8.888 190.536 1.00 20.67 ? 98 TRP C C 1 -ATOM 3461 O O . TRP C 1 98 ? 97.945 -9.121 191.055 1.00 22.79 ? 98 TRP C O 1 -ATOM 3462 C CB . TRP C 1 98 ? 94.790 -8.718 191.921 1.00 19.11 ? 98 TRP C CB 1 -ATOM 3463 C CG . TRP C 1 98 ? 95.599 -7.958 192.920 1.00 15.88 ? 98 TRP C CG 1 -ATOM 3464 C CD1 . TRP C 1 98 ? 96.236 -8.464 194.015 1.00 15.17 ? 98 TRP C CD1 1 -ATOM 3465 C CD2 . TRP C 1 98 ? 95.849 -6.546 192.926 1.00 19.20 ? 98 TRP C CD2 1 -ATOM 3466 N NE1 . TRP C 1 98 ? 96.868 -7.456 194.705 1.00 17.71 ? 98 TRP C NE1 1 -ATOM 3467 C CE2 . TRP C 1 98 ? 96.646 -6.268 194.060 1.00 15.83 ? 98 TRP C CE2 1 -ATOM 3468 C CE3 . TRP C 1 98 ? 95.473 -5.489 192.083 1.00 15.71 ? 98 TRP C CE3 1 -ATOM 3469 C CZ2 . TRP C 1 98 ? 97.081 -4.971 194.374 1.00 17.20 ? 98 TRP C CZ2 1 -ATOM 3470 C CZ3 . TRP C 1 98 ? 95.905 -4.197 192.398 1.00 18.69 ? 98 TRP C CZ3 1 -ATOM 3471 C CH2 . TRP C 1 98 ? 96.700 -3.953 193.537 1.00 13.75 ? 98 TRP C CH2 1 -ATOM 3472 N N . LYS C 1 99 ? 96.701 -8.018 189.551 1.00 22.21 ? 99 LYS C N 1 -ATOM 3473 C CA . LYS C 1 99 ? 97.816 -7.252 189.027 1.00 22.45 ? 99 LYS C CA 1 -ATOM 3474 C C . LYS C 1 99 ? 97.266 -5.893 188.638 1.00 23.98 ? 99 LYS C C 1 -ATOM 3475 O O . LYS C 1 99 ? 96.419 -5.792 187.748 1.00 26.57 ? 99 LYS C O 1 -ATOM 3476 C CB . LYS C 1 99 ? 98.401 -7.960 187.807 1.00 26.56 ? 99 LYS C CB 1 -ATOM 3477 C CG . LYS C 1 99 ? 99.293 -7.106 186.933 1.00 28.79 ? 99 LYS C CG 1 -ATOM 3478 C CD . LYS C 1 99 ? 100.260 -7.980 186.154 1.00 36.82 ? 99 LYS C CD 1 -ATOM 3479 C CE . LYS C 1 99 ? 100.385 -7.521 184.714 1.00 47.22 ? 99 LYS C CE 1 -ATOM 3480 N NZ . LYS C 1 99 ? 99.632 -8.405 183.773 1.00 60.09 ? 99 LYS C NZ 1 -ATOM 3481 N N . PRO C 1 100 ? 97.720 -4.829 189.317 1.00 21.20 ? 100 PRO C N 1 -ATOM 3482 C CA . PRO C 1 100 ? 97.229 -3.491 188.986 1.00 17.77 ? 100 PRO C CA 1 -ATOM 3483 C C . PRO C 1 100 ? 97.727 -3.085 187.614 1.00 19.07 ? 100 PRO C C 1 -ATOM 3484 O O . PRO C 1 100 ? 98.867 -3.352 187.238 1.00 25.24 ? 100 PRO C O 1 -ATOM 3485 C CB . PRO C 1 100 ? 97.808 -2.609 190.082 1.00 12.38 ? 100 PRO C CB 1 -ATOM 3486 C CG . PRO C 1 100 ? 99.025 -3.327 190.518 1.00 22.77 ? 100 PRO C CG 1 -ATOM 3487 C CD . PRO C 1 100 ? 98.713 -4.794 190.401 1.00 23.07 ? 100 PRO C CD 1 -ATOM 3488 N N . THR C 1 101 ? 96.854 -2.434 186.870 1.00 22.97 ? 101 THR C N 1 -ATOM 3489 C CA . THR C 1 101 ? 97.163 -1.979 185.534 1.00 19.95 ? 101 THR C CA 1 -ATOM 3490 C C . THR C 1 101 ? 97.089 -0.459 185.457 1.00 24.85 ? 101 THR C C 1 -ATOM 3491 O O . THR C 1 101 ? 97.776 0.149 184.641 1.00 23.16 ? 101 THR C O 1 -ATOM 3492 C CB . THR C 1 101 ? 96.170 -2.581 184.559 1.00 17.56 ? 101 THR C CB 1 -ATOM 3493 O OG1 . THR C 1 101 ? 96.579 -3.914 184.266 1.00 19.53 ? 101 THR C OG1 1 -ATOM 3494 C CG2 . THR C 1 101 ? 96.081 -1.764 183.286 1.00 28.46 ? 101 THR C CG2 1 -ATOM 3495 N N . ARG C 1 102 ? 96.262 0.154 186.309 1.00 27.22 ? 102 ARG C N 1 -ATOM 3496 C CA . ARG C 1 102 ? 96.128 1.597 186.278 1.00 31.14 ? 102 ARG C CA 1 -ATOM 3497 C C . ARG C 1 102 ? 96.238 2.375 187.572 1.00 32.51 ? 102 ARG C C 1 -ATOM 3498 O O . ARG C 1 102 ? 97.122 3.212 187.709 1.00 43.56 ? 102 ARG C O 1 -ATOM 3499 C CB . ARG C 1 102 ? 94.830 1.993 185.600 1.00 37.34 ? 102 ARG C CB 1 -ATOM 3500 C CG . ARG C 1 102 ? 94.973 3.204 184.711 1.00 38.19 ? 102 ARG C CG 1 -ATOM 3501 C CD . ARG C 1 102 ? 93.623 3.686 184.272 1.00 49.85 ? 102 ARG C CD 1 -ATOM 3502 N NE . ARG C 1 102 ? 93.464 5.112 184.517 1.00 64.18 ? 102 ARG C NE 1 -ATOM 3503 C CZ . ARG C 1 102 ? 92.478 5.847 184.010 1.00 72.28 ? 102 ARG C CZ 1 -ATOM 3504 N NH1 . ARG C 1 102 ? 91.574 5.282 183.217 1.00 72.91 ? 102 ARG C NH1 1 -ATOM 3505 N NH2 . ARG C 1 102 ? 92.404 7.147 184.279 1.00 70.34 ? 102 ARG C NH2 1 -ATOM 3506 N N . TRP C 1 103 ? 95.353 2.134 188.522 1.00 21.88 ? 103 TRP C N 1 -ATOM 3507 C CA . TRP C 1 103 ? 95.408 2.905 189.775 1.00 26.74 ? 103 TRP C CA 1 -ATOM 3508 C C . TRP C 1 103 ? 95.780 4.399 189.694 1.00 21.65 ? 103 TRP C C 1 -ATOM 3509 O O . TRP C 1 103 ? 96.945 4.759 189.824 1.00 18.64 ? 103 TRP C O 1 -ATOM 3510 C CB . TRP C 1 103 ? 96.349 2.257 190.786 1.00 17.65 ? 103 TRP C CB 1 -ATOM 3511 C CG . TRP C 1 103 ? 95.825 2.459 192.161 1.00 22.15 ? 103 TRP C CG 1 -ATOM 3512 C CD1 . TRP C 1 103 ? 95.771 3.636 192.854 1.00 19.80 ? 103 TRP C CD1 1 -ATOM 3513 C CD2 . TRP C 1 103 ? 95.184 1.479 192.980 1.00 24.43 ? 103 TRP C CD2 1 -ATOM 3514 N NE1 . TRP C 1 103 ? 95.130 3.449 194.058 1.00 20.22 ? 103 TRP C NE1 1 -ATOM 3515 C CE2 . TRP C 1 103 ? 94.759 2.134 194.160 1.00 24.52 ? 103 TRP C CE2 1 -ATOM 3516 C CE3 . TRP C 1 103 ? 94.924 0.110 192.833 1.00 20.97 ? 103 TRP C CE3 1 -ATOM 3517 C CZ2 . TRP C 1 103 ? 94.090 1.464 195.188 1.00 28.16 ? 103 TRP C CZ2 1 -ATOM 3518 C CZ3 . TRP C 1 103 ? 94.260 -0.555 193.852 1.00 28.68 ? 103 TRP C CZ3 1 -ATOM 3519 C CH2 . TRP C 1 103 ? 93.850 0.124 195.018 1.00 30.33 ? 103 TRP C CH2 1 -ATOM 3520 N N . ASP C 1 104 ? 94.779 5.259 189.507 1.00 24.62 ? 104 ASP C N 1 -ATOM 3521 C CA . ASP C 1 104 ? 94.980 6.709 189.434 1.00 26.28 ? 104 ASP C CA 1 -ATOM 3522 C C . ASP C 1 104 ? 94.069 7.365 190.455 1.00 28.03 ? 104 ASP C C 1 -ATOM 3523 O O . ASP C 1 104 ? 92.874 7.093 190.472 1.00 37.62 ? 104 ASP C O 1 -ATOM 3524 C CB . ASP C 1 104 ? 94.612 7.238 188.051 1.00 26.22 ? 104 ASP C CB 1 -ATOM 3525 C CG . ASP C 1 104 ? 95.643 6.897 187.013 1.00 33.39 ? 104 ASP C CG 1 -ATOM 3526 O OD1 . ASP C 1 104 ? 96.732 6.427 187.401 1.00 38.30 ? 104 ASP C OD1 1 -ATOM 3527 O OD2 . ASP C 1 104 ? 95.368 7.096 185.813 1.00 35.22 ? 104 ASP C OD2 1 -ATOM 3528 N N . VAL C 1 105 ? 94.617 8.224 191.306 1.00 24.43 ? 105 VAL C N 1 -ATOM 3529 C CA . VAL C 1 105 ? 93.795 8.883 192.307 1.00 20.73 ? 105 VAL C CA 1 -ATOM 3530 C C . VAL C 1 105 ? 93.543 10.335 191.937 1.00 23.00 ? 105 VAL C C 1 -ATOM 3531 O O . VAL C 1 105 ? 94.473 11.131 191.815 1.00 26.49 ? 105 VAL C O 1 -ATOM 3532 C CB . VAL C 1 105 ? 94.434 8.803 193.702 1.00 18.50 ? 105 VAL C CB 1 -ATOM 3533 C CG1 . VAL C 1 105 ? 93.627 9.618 194.695 1.00 15.96 ? 105 VAL C CG1 1 -ATOM 3534 C CG2 . VAL C 1 105 ? 94.495 7.355 194.150 1.00 18.03 ? 105 VAL C CG2 1 -ATOM 3535 N N . VAL C 1 106 ? 92.264 10.656 191.760 1.00 22.75 ? 106 VAL C N 1 -ATOM 3536 C CA . VAL C 1 106 ? 91.807 11.985 191.383 1.00 18.60 ? 106 VAL C CA 1 -ATOM 3537 C C . VAL C 1 106 ? 91.334 12.779 192.580 1.00 19.48 ? 106 VAL C C 1 -ATOM 3538 O O . VAL C 1 106 ? 90.593 12.268 193.419 1.00 23.22 ? 106 VAL C O 1 -ATOM 3539 C CB . VAL C 1 106 ? 90.627 11.900 190.407 1.00 19.80 ? 106 VAL C CB 1 -ATOM 3540 C CG1 . VAL C 1 106 ? 90.270 13.284 189.900 1.00 21.69 ? 106 VAL C CG1 1 -ATOM 3541 C CG2 . VAL C 1 106 ? 90.974 10.977 189.254 1.00 24.87 ? 106 VAL C CG2 1 -ATOM 3542 N N . TYR C 1 107 ? 91.759 14.036 192.651 1.00 20.96 ? 107 TYR C N 1 -ATOM 3543 C CA . TYR C 1 107 ? 91.355 14.923 193.734 1.00 18.84 ? 107 TYR C CA 1 -ATOM 3544 C C . TYR C 1 107 ? 90.230 15.818 193.218 1.00 21.04 ? 107 TYR C C 1 -ATOM 3545 O O . TYR C 1 107 ? 90.351 16.424 192.148 1.00 25.46 ? 107 TYR C O 1 -ATOM 3546 C CB . TYR C 1 107 ? 92.524 15.793 194.181 1.00 15.60 ? 107 TYR C CB 1 -ATOM 3547 C CG . TYR C 1 107 ? 92.095 16.952 195.051 1.00 19.97 ? 107 TYR C CG 1 -ATOM 3548 C CD1 . TYR C 1 107 ? 91.628 16.734 196.342 1.00 20.09 ? 107 TYR C CD1 1 -ATOM 3549 C CD2 . TYR C 1 107 ? 92.125 18.264 194.575 1.00 19.83 ? 107 TYR C CD2 1 -ATOM 3550 C CE1 . TYR C 1 107 ? 91.198 17.786 197.141 1.00 19.75 ? 107 TYR C CE1 1 -ATOM 3551 C CE2 . TYR C 1 107 ? 91.694 19.329 195.371 1.00 16.30 ? 107 TYR C CE2 1 -ATOM 3552 C CZ . TYR C 1 107 ? 91.229 19.077 196.653 1.00 19.05 ? 107 TYR C CZ 1 -ATOM 3553 O OH . TYR C 1 107 ? 90.769 20.096 197.451 1.00 22.08 ? 107 TYR C OH 1 -ATOM 3554 N N . LEU C 1 108 ? 89.135 15.880 193.970 1.00 20.14 ? 108 LEU C N 1 -ATOM 3555 C CA . LEU C 1 108 ? 87.986 16.699 193.604 1.00 19.73 ? 108 LEU C CA 1 -ATOM 3556 C C . LEU C 1 108 ? 87.818 17.783 194.658 1.00 24.56 ? 108 LEU C C 1 -ATOM 3557 O O . LEU C 1 108 ? 87.539 17.495 195.824 1.00 27.54 ? 108 LEU C O 1 -ATOM 3558 C CB . LEU C 1 108 ? 86.725 15.845 193.533 1.00 12.54 ? 108 LEU C CB 1 -ATOM 3559 C CG . LEU C 1 108 ? 86.713 14.760 192.457 1.00 15.66 ? 108 LEU C CG 1 -ATOM 3560 C CD1 . LEU C 1 108 ? 85.329 14.143 192.389 1.00 18.27 ? 108 LEU C CD1 1 -ATOM 3561 C CD2 . LEU C 1 108 ? 87.096 15.345 191.107 1.00 14.14 ? 108 LEU C CD2 1 -ATOM 3562 N N . PRO C 1 109 ? 87.985 19.051 194.261 1.00 27.42 ? 109 PRO C N 1 -ATOM 3563 C CA . PRO C 1 109 ? 87.839 20.118 195.251 1.00 25.57 ? 109 PRO C CA 1 -ATOM 3564 C C . PRO C 1 109 ? 86.394 20.424 195.603 1.00 26.80 ? 109 PRO C C 1 -ATOM 3565 O O . PRO C 1 109 ? 85.512 20.403 194.741 1.00 26.68 ? 109 PRO C O 1 -ATOM 3566 C CB . PRO C 1 109 ? 88.538 21.311 194.604 1.00 20.38 ? 109 PRO C CB 1 -ATOM 3567 C CG . PRO C 1 109 ? 88.447 21.056 193.134 1.00 24.33 ? 109 PRO C CG 1 -ATOM 3568 C CD . PRO C 1 109 ? 88.298 19.570 192.917 1.00 26.33 ? 109 PRO C CD 1 -ATOM 3569 N N . GLU C 1 110 ? 86.167 20.695 196.884 1.00 26.50 ? 110 GLU C N 1 -ATOM 3570 C CA . GLU C 1 110 ? 84.848 21.041 197.390 1.00 23.79 ? 110 GLU C CA 1 -ATOM 3571 C C . GLU C 1 110 ? 85.008 22.297 198.239 1.00 22.38 ? 110 GLU C C 1 -ATOM 3572 O O . GLU C 1 110 ? 84.397 22.425 199.302 1.00 20.21 ? 110 GLU C O 1 -ATOM 3573 C CB . GLU C 1 110 ? 84.287 19.909 198.245 1.00 28.19 ? 110 GLU C CB 1 -ATOM 3574 C CG . GLU C 1 110 ? 83.562 18.836 197.453 1.00 41.57 ? 110 GLU C CG 1 -ATOM 3575 C CD . GLU C 1 110 ? 83.082 17.684 198.326 1.00 48.54 ? 110 GLU C CD 1 -ATOM 3576 O OE1 . GLU C 1 110 ? 83.212 17.780 199.570 1.00 51.95 ? 110 GLU C OE1 1 -ATOM 3577 O OE2 . GLU C 1 110 ? 82.578 16.685 197.767 1.00 48.94 ? 110 GLU C OE2 1 -ATOM 3578 N N . VAL C 1 111 ? 85.850 23.216 197.771 1.00 15.46 ? 111 VAL C N 1 -ATOM 3579 C CA . VAL C 1 111 ? 86.093 24.466 198.480 1.00 14.77 ? 111 VAL C CA 1 -ATOM 3580 C C . VAL C 1 111 ? 86.178 25.607 197.480 1.00 19.65 ? 111 VAL C C 1 -ATOM 3581 O O . VAL C 1 111 ? 86.475 25.387 196.307 1.00 18.40 ? 111 VAL C O 1 -ATOM 3582 C CB . VAL C 1 111 ? 87.417 24.435 199.266 1.00 15.92 ? 111 VAL C CB 1 -ATOM 3583 C CG1 . VAL C 1 111 ? 87.296 23.532 200.484 1.00 9.68 ? 111 VAL C CG1 1 -ATOM 3584 C CG2 . VAL C 1 111 ? 88.536 23.983 198.356 1.00 14.34 ? 111 VAL C CG2 1 -ATOM 3585 N N . SER C 1 112 ? 85.923 26.826 197.952 1.00 23.32 ? 112 SER C N 1 -ATOM 3586 C CA . SER C 1 112 ? 85.966 28.017 197.106 1.00 23.00 ? 112 SER C CA 1 -ATOM 3587 C C . SER C 1 112 ? 87.381 28.383 196.654 1.00 22.66 ? 112 SER C C 1 -ATOM 3588 O O . SER C 1 112 ? 88.368 27.851 197.170 1.00 19.51 ? 112 SER C O 1 -ATOM 3589 C CB . SER C 1 112 ? 85.373 29.196 197.859 1.00 23.26 ? 112 SER C CB 1 -ATOM 3590 O OG . SER C 1 112 ? 86.340 29.771 198.720 1.00 25.11 ? 112 SER C OG 1 -ATOM 3591 N N . ALA C 1 113 ? 87.473 29.303 195.695 1.00 23.47 ? 113 ALA C N 1 -ATOM 3592 C CA . ALA C 1 113 ? 88.765 29.744 195.180 1.00 20.92 ? 113 ALA C CA 1 -ATOM 3593 C C . ALA C 1 113 ? 89.370 30.787 196.108 1.00 23.30 ? 113 ALA C C 1 -ATOM 3594 O O . ALA C 1 113 ? 90.182 31.611 195.699 1.00 28.45 ? 113 ALA C O 1 -ATOM 3595 C CB . ALA C 1 113 ? 88.607 30.316 193.789 1.00 18.18 ? 113 ALA C CB 1 -ATOM 3596 N N . THR C 1 114 ? 88.960 30.746 197.366 1.00 24.26 ? 114 THR C N 1 -ATOM 3597 C CA . THR C 1 114 ? 89.461 31.671 198.360 1.00 26.10 ? 114 THR C CA 1 -ATOM 3598 C C . THR C 1 114 ? 90.233 30.872 199.366 1.00 23.82 ? 114 THR C C 1 -ATOM 3599 O O . THR C 1 114 ? 90.847 31.421 200.278 1.00 26.04 ? 114 THR C O 1 -ATOM 3600 C CB . THR C 1 114 ? 88.330 32.349 199.107 1.00 38.06 ? 114 THR C CB 1 -ATOM 3601 O OG1 . THR C 1 114 ? 87.351 32.820 198.166 1.00 59.25 ? 114 THR C OG1 1 -ATOM 3602 C CG2 . THR C 1 114 ? 88.877 33.514 199.942 1.00 52.50 ? 114 THR C CG2 1 -ATOM 3603 N N . VAL C 1 115 ? 90.189 29.558 199.191 1.00 23.45 ? 115 VAL C N 1 -ATOM 3604 C CA . VAL C 1 115 ? 90.851 28.644 200.094 1.00 19.04 ? 115 VAL C CA 1 -ATOM 3605 C C . VAL C 1 115 ? 92.340 28.531 199.817 1.00 21.92 ? 115 VAL C C 1 -ATOM 3606 O O . VAL C 1 115 ? 92.759 28.219 198.700 1.00 25.73 ? 115 VAL C O 1 -ATOM 3607 C CB . VAL C 1 115 ? 90.197 27.261 200.009 1.00 14.95 ? 115 VAL C CB 1 -ATOM 3608 C CG1 . VAL C 1 115 ? 90.616 26.416 201.190 1.00 16.24 ? 115 VAL C CG1 1 -ATOM 3609 C CG2 . VAL C 1 115 ? 88.706 27.407 199.997 1.00 9.53 ? 115 VAL C CG2 1 -ATOM 3610 N N . ALA C 1 116 ? 93.142 28.802 200.842 1.00 22.13 ? 116 ALA C N 1 -ATOM 3611 C CA . ALA C 1 116 ? 94.590 28.711 200.711 1.00 21.96 ? 116 ALA C CA 1 -ATOM 3612 C C . ALA C 1 116 ? 95.037 27.298 201.021 1.00 25.60 ? 116 ALA C C 1 -ATOM 3613 O O . ALA C 1 116 ? 94.350 26.553 201.726 1.00 27.91 ? 116 ALA C O 1 -ATOM 3614 C CB . ALA C 1 116 ? 95.264 29.665 201.654 1.00 16.10 ? 116 ALA C CB 1 -ATOM 3615 N N . GLY C 1 117 ? 96.199 26.935 200.496 1.00 24.57 ? 117 GLY C N 1 -ATOM 3616 C CA . GLY C 1 117 ? 96.721 25.609 200.737 1.00 22.45 ? 117 GLY C CA 1 -ATOM 3617 C C . GLY C 1 117 ? 96.863 24.842 199.448 1.00 23.49 ? 117 GLY C C 1 -ATOM 3618 O O . GLY C 1 117 ? 96.361 25.262 198.404 1.00 23.40 ? 117 GLY C O 1 -ATOM 3619 N N . SER C 1 118 ? 97.541 23.706 199.530 1.00 22.27 ? 118 SER C N 1 -ATOM 3620 C CA . SER C 1 118 ? 97.774 22.853 198.381 1.00 22.69 ? 118 SER C CA 1 -ATOM 3621 C C . SER C 1 118 ? 97.650 21.406 198.820 1.00 23.57 ? 118 SER C C 1 -ATOM 3622 O O . SER C 1 118 ? 97.770 21.098 200.007 1.00 22.73 ? 118 SER C O 1 -ATOM 3623 C CB . SER C 1 118 ? 99.187 23.084 197.840 1.00 22.40 ? 118 SER C CB 1 -ATOM 3624 O OG . SER C 1 118 ? 99.166 23.574 196.508 1.00 41.42 ? 118 SER C OG 1 -ATOM 3625 N N . ILE C 1 119 ? 97.383 20.521 197.868 1.00 21.89 ? 119 ILE C N 1 -ATOM 3626 C CA . ILE C 1 119 ? 97.316 19.105 198.182 1.00 20.89 ? 119 ILE C CA 1 -ATOM 3627 C C . ILE C 1 119 ? 98.551 18.514 197.517 1.00 24.04 ? 119 ILE C C 1 -ATOM 3628 O O . ILE C 1 119 ? 98.876 18.850 196.372 1.00 23.98 ? 119 ILE C O 1 -ATOM 3629 C CB . ILE C 1 119 ? 96.047 18.414 197.626 1.00 19.74 ? 119 ILE C CB 1 -ATOM 3630 C CG1 . ILE C 1 119 ? 96.109 16.917 197.940 1.00 17.31 ? 119 ILE C CG1 1 -ATOM 3631 C CG2 . ILE C 1 119 ? 95.928 18.631 196.127 1.00 16.12 ? 119 ILE C CG2 1 -ATOM 3632 C CD1 . ILE C 1 119 ? 94.884 16.136 197.514 1.00 17.72 ? 119 ILE C CD1 1 -ATOM 3633 N N . GLU C 1 120 ? 99.263 17.668 198.251 1.00 20.09 ? 120 GLU C N 1 -ATOM 3634 C CA . GLU C 1 120 ? 100.460 17.043 197.726 1.00 20.37 ? 120 GLU C CA 1 -ATOM 3635 C C . GLU C 1 120 ? 100.257 15.539 197.711 1.00 22.63 ? 120 GLU C C 1 -ATOM 3636 O O . GLU C 1 120 ? 99.832 14.950 198.704 1.00 25.68 ? 120 GLU C O 1 -ATOM 3637 C CB . GLU C 1 120 ? 101.661 17.406 198.594 1.00 17.60 ? 120 GLU C CB 1 -ATOM 3638 C CG . GLU C 1 120 ? 102.074 18.857 198.482 1.00 23.89 ? 120 GLU C CG 1 -ATOM 3639 C CD . GLU C 1 120 ? 103.027 19.295 199.580 1.00 27.71 ? 120 GLU C CD 1 -ATOM 3640 O OE1 . GLU C 1 120 ? 103.383 18.458 200.438 1.00 30.13 ? 120 GLU C OE1 1 -ATOM 3641 O OE2 . GLU C 1 120 ? 103.418 20.482 199.583 1.00 25.74 ? 120 GLU C OE2 1 -ATOM 3642 N N . MET C 1 121 ? 100.552 14.919 196.576 1.00 21.97 ? 121 MET C N 1 -ATOM 3643 C CA . MET C 1 121 ? 100.396 13.482 196.449 1.00 22.58 ? 121 MET C CA 1 -ATOM 3644 C C . MET C 1 121 ? 101.592 12.834 195.759 1.00 24.17 ? 121 MET C C 1 -ATOM 3645 O O . MET C 1 121 ? 102.208 13.415 194.864 1.00 25.94 ? 121 MET C O 1 -ATOM 3646 C CB . MET C 1 121 ? 99.129 13.164 195.657 1.00 19.71 ? 121 MET C CB 1 -ATOM 3647 C CG . MET C 1 121 ? 97.839 13.329 196.434 1.00 19.60 ? 121 MET C CG 1 -ATOM 3648 S SD . MET C 1 121 ? 96.392 12.776 195.479 1.00 23.64 ? 121 MET C SD 1 -ATOM 3649 C CE . MET C 1 121 ? 96.404 13.915 194.085 1.00 16.66 ? 121 MET C CE 1 -ATOM 3650 N N . CYS C 1 122 ? 101.914 11.624 196.191 1.00 22.41 ? 122 CYS C N 1 -ATOM 3651 C CA . CYS C 1 122 ? 103.006 10.861 195.609 1.00 21.69 ? 122 CYS C CA 1 -ATOM 3652 C C . CYS C 1 122 ? 102.792 9.412 196.020 1.00 21.98 ? 122 CYS C C 1 -ATOM 3653 O O . CYS C 1 122 ? 101.916 9.119 196.842 1.00 23.33 ? 122 CYS C O 1 -ATOM 3654 C CB . CYS C 1 122 ? 104.349 11.367 196.122 1.00 20.90 ? 122 CYS C CB 1 -ATOM 3655 S SG . CYS C 1 122 ? 104.684 10.952 197.833 1.00 27.67 ? 122 CYS C SG 1 -ATOM 3656 N N . PHE C 1 123 ? 103.572 8.503 195.447 1.00 18.06 ? 123 PHE C N 1 -ATOM 3657 C CA . PHE C 1 123 ? 103.432 7.093 195.777 1.00 17.89 ? 123 PHE C CA 1 -ATOM 3658 C C . PHE C 1 123 ? 104.719 6.540 196.384 1.00 21.13 ? 123 PHE C C 1 -ATOM 3659 O O . PHE C 1 123 ? 105.825 6.897 195.965 1.00 25.75 ? 123 PHE C O 1 -ATOM 3660 C CB . PHE C 1 123 ? 103.053 6.286 194.523 1.00 12.84 ? 123 PHE C CB 1 -ATOM 3661 C CG . PHE C 1 123 ? 101.605 6.443 194.099 1.00 19.00 ? 123 PHE C CG 1 -ATOM 3662 C CD1 . PHE C 1 123 ? 100.603 5.652 194.664 1.00 17.09 ? 123 PHE C CD1 1 -ATOM 3663 C CD2 . PHE C 1 123 ? 101.248 7.350 193.101 1.00 17.73 ? 123 PHE C CD2 1 -ATOM 3664 C CE1 . PHE C 1 123 ? 99.254 5.765 194.234 1.00 21.62 ? 123 PHE C CE1 1 -ATOM 3665 C CE2 . PHE C 1 123 ? 99.901 7.468 192.668 1.00 21.01 ? 123 PHE C CE2 1 -ATOM 3666 C CZ . PHE C 1 123 ? 98.904 6.671 193.234 1.00 6.20 ? 123 PHE C CZ 1 -ATOM 3667 N N . LEU C 1 124 ? 104.564 5.685 197.392 1.00 20.49 ? 124 LEU C N 1 -ATOM 3668 C CA . LEU C 1 124 ? 105.696 5.046 198.055 1.00 19.76 ? 124 LEU C CA 1 -ATOM 3669 C C . LEU C 1 124 ? 105.673 3.574 197.649 1.00 22.08 ? 124 LEU C C 1 -ATOM 3670 O O . LEU C 1 124 ? 104.700 2.868 197.924 1.00 23.18 ? 124 LEU C O 1 -ATOM 3671 C CB . LEU C 1 124 ? 105.564 5.166 199.572 1.00 18.19 ? 124 LEU C CB 1 -ATOM 3672 C CG . LEU C 1 124 ? 105.474 6.578 200.143 1.00 21.96 ? 124 LEU C CG 1 -ATOM 3673 C CD1 . LEU C 1 124 ? 105.152 6.518 201.635 1.00 20.52 ? 124 LEU C CD1 1 -ATOM 3674 C CD2 . LEU C 1 124 ? 106.792 7.297 199.905 1.00 25.10 ? 124 LEU C CD2 1 -ATOM 3675 N N . TYR C 1 125 ? 106.740 3.107 197.002 1.00 20.39 ? 125 TYR C N 1 -ATOM 3676 C CA . TYR C 1 125 ? 106.791 1.727 196.543 1.00 15.86 ? 125 TYR C CA 1 -ATOM 3677 C C . TYR C 1 125 ? 107.528 0.752 197.438 1.00 16.74 ? 125 TYR C C 1 -ATOM 3678 O O . TYR C 1 125 ? 107.764 -0.382 197.037 1.00 19.60 ? 125 TYR C O 1 -ATOM 3679 C CB . TYR C 1 125 ? 107.362 1.667 195.130 1.00 16.77 ? 125 TYR C CB 1 -ATOM 3680 C CG . TYR C 1 125 ? 106.503 2.408 194.134 1.00 17.02 ? 125 TYR C CG 1 -ATOM 3681 C CD1 . TYR C 1 125 ? 106.656 3.781 193.943 1.00 17.06 ? 125 TYR C CD1 1 -ATOM 3682 C CD2 . TYR C 1 125 ? 105.505 1.752 193.423 1.00 16.80 ? 125 TYR C CD2 1 -ATOM 3683 C CE1 . TYR C 1 125 ? 105.836 4.482 193.075 1.00 15.62 ? 125 TYR C CE1 1 -ATOM 3684 C CE2 . TYR C 1 125 ? 104.675 2.445 192.547 1.00 19.02 ? 125 TYR C CE2 1 -ATOM 3685 C CZ . TYR C 1 125 ? 104.847 3.811 192.380 1.00 18.40 ? 125 TYR C CZ 1 -ATOM 3686 O OH . TYR C 1 125 ? 104.028 4.507 191.522 1.00 23.36 ? 125 TYR C OH 1 -ATOM 3687 N N . ASP C 1 126 ? 107.901 1.191 198.638 1.00 16.38 ? 126 ASP C N 1 -ATOM 3688 C CA . ASP C 1 126 ? 108.566 0.322 199.609 1.00 15.58 ? 126 ASP C CA 1 -ATOM 3689 C C . ASP C 1 126 ? 108.031 0.683 200.980 1.00 17.83 ? 126 ASP C C 1 -ATOM 3690 O O . ASP C 1 126 ? 108.226 1.797 201.459 1.00 19.92 ? 126 ASP C O 1 -ATOM 3691 C CB . ASP C 1 126 ? 110.089 0.494 199.595 1.00 19.61 ? 126 ASP C CB 1 -ATOM 3692 C CG . ASP C 1 126 ? 110.780 -0.308 200.698 1.00 22.81 ? 126 ASP C CG 1 -ATOM 3693 O OD1 . ASP C 1 126 ? 110.154 -1.224 201.269 1.00 30.76 ? 126 ASP C OD1 1 -ATOM 3694 O OD2 . ASP C 1 126 ? 111.954 -0.027 201.007 1.00 25.14 ? 126 ASP C OD2 1 -ATOM 3695 N N . TYR C 1 127 ? 107.346 -0.268 201.602 1.00 20.90 ? 127 TYR C N 1 -ATOM 3696 C CA . TYR C 1 127 ? 106.756 -0.074 202.920 1.00 19.22 ? 127 TYR C CA 1 -ATOM 3697 C C . TYR C 1 127 ? 107.753 0.406 203.967 1.00 19.55 ? 127 TYR C C 1 -ATOM 3698 O O . TYR C 1 127 ? 107.381 1.053 204.941 1.00 23.05 ? 127 TYR C O 1 -ATOM 3699 C CB . TYR C 1 127 ? 106.128 -1.380 203.382 1.00 14.86 ? 127 TYR C CB 1 -ATOM 3700 C CG . TYR C 1 127 ? 105.148 -1.213 204.507 1.00 18.64 ? 127 TYR C CG 1 -ATOM 3701 C CD1 . TYR C 1 127 ? 103.930 -0.564 204.310 1.00 16.91 ? 127 TYR C CD1 1 -ATOM 3702 C CD2 . TYR C 1 127 ? 105.428 -1.723 205.768 1.00 21.52 ? 127 TYR C CD2 1 -ATOM 3703 C CE1 . TYR C 1 127 ? 103.010 -0.431 205.349 1.00 21.16 ? 127 TYR C CE1 1 -ATOM 3704 C CE2 . TYR C 1 127 ? 104.521 -1.598 206.809 1.00 24.68 ? 127 TYR C CE2 1 -ATOM 3705 C CZ . TYR C 1 127 ? 103.315 -0.954 206.596 1.00 20.47 ? 127 TYR C CZ 1 -ATOM 3706 O OH . TYR C 1 127 ? 102.421 -0.859 207.637 1.00 23.02 ? 127 TYR C OH 1 -ATOM 3707 N N . ALA C 1 128 ? 109.021 0.081 203.759 1.00 21.22 ? 128 ALA C N 1 -ATOM 3708 C CA . ALA C 1 128 ? 110.083 0.461 204.678 1.00 19.41 ? 128 ALA C CA 1 -ATOM 3709 C C . ALA C 1 128 ? 110.431 1.942 204.578 1.00 21.31 ? 128 ALA C C 1 -ATOM 3710 O O . ALA C 1 128 ? 111.056 2.503 205.478 1.00 24.26 ? 128 ALA C O 1 -ATOM 3711 C CB . ALA C 1 128 ? 111.321 -0.382 204.397 1.00 24.74 ? 128 ALA C CB 1 -ATOM 3712 N N . ASP C 1 129 ? 110.028 2.573 203.481 1.00 19.99 ? 129 ASP C N 1 -ATOM 3713 C CA . ASP C 1 129 ? 110.324 3.982 203.265 1.00 16.51 ? 129 ASP C CA 1 -ATOM 3714 C C . ASP C 1 129 ? 109.515 4.902 204.153 1.00 17.24 ? 129 ASP C C 1 -ATOM 3715 O O . ASP C 1 129 ? 108.328 4.677 204.392 1.00 17.44 ? 129 ASP C O 1 -ATOM 3716 C CB . ASP C 1 129 ? 110.100 4.345 201.801 1.00 19.01 ? 129 ASP C CB 1 -ATOM 3717 C CG . ASP C 1 129 ? 111.205 3.833 200.918 1.00 25.11 ? 129 ASP C CG 1 -ATOM 3718 O OD1 . ASP C 1 129 ? 112.261 3.475 201.485 1.00 27.52 ? 129 ASP C OD1 1 -ATOM 3719 O OD2 . ASP C 1 129 ? 111.026 3.784 199.678 1.00 28.56 ? 129 ASP C OD2 1 -ATOM 3720 N N . THR C 1 130 ? 110.172 5.952 204.629 1.00 17.37 ? 130 THR C N 1 -ATOM 3721 C CA . THR C 1 130 ? 109.543 6.925 205.507 1.00 17.63 ? 130 THR C CA 1 -ATOM 3722 C C . THR C 1 130 ? 108.539 7.814 204.804 1.00 19.96 ? 130 THR C C 1 -ATOM 3723 O O . THR C 1 130 ? 108.772 8.261 203.680 1.00 25.93 ? 130 THR C O 1 -ATOM 3724 C CB . THR C 1 130 ? 110.580 7.827 206.153 1.00 11.93 ? 130 THR C CB 1 -ATOM 3725 O OG1 . THR C 1 130 ? 111.623 7.023 206.710 1.00 18.29 ? 130 THR C OG1 1 -ATOM 3726 C CG2 . THR C 1 130 ? 109.943 8.641 207.247 1.00 11.47 ? 130 THR C CG2 1 -ATOM 3727 N N . ILE C 1 131 ? 107.424 8.073 205.481 1.00 17.08 ? 131 ILE C N 1 -ATOM 3728 C CA . ILE C 1 131 ? 106.379 8.924 204.933 1.00 17.57 ? 131 ILE C CA 1 -ATOM 3729 C C . ILE C 1 131 ? 106.838 10.380 204.960 1.00 18.97 ? 131 ILE C C 1 -ATOM 3730 O O . ILE C 1 131 ? 107.244 10.897 206.009 1.00 20.38 ? 131 ILE C O 1 -ATOM 3731 C CB . ILE C 1 131 ? 105.066 8.804 205.745 1.00 14.69 ? 131 ILE C CB 1 -ATOM 3732 C CG1 . ILE C 1 131 ? 104.362 7.497 205.405 1.00 8.19 ? 131 ILE C CG1 1 -ATOM 3733 C CG2 . ILE C 1 131 ? 104.129 9.959 205.411 1.00 18.81 ? 131 ILE C CG2 1 -ATOM 3734 C CD1 . ILE C 1 131 ? 104.056 6.657 206.596 1.00 2.00 ? 131 ILE C CD1 1 -ATOM 3735 N N . PRO C 1 132 ? 106.804 11.050 203.796 1.00 16.70 ? 132 PRO C N 1 -ATOM 3736 C CA . PRO C 1 132 ? 107.216 12.456 203.708 1.00 18.59 ? 132 PRO C CA 1 -ATOM 3737 C C . PRO C 1 132 ? 106.439 13.342 204.687 1.00 20.65 ? 132 PRO C C 1 -ATOM 3738 O O . PRO C 1 132 ? 105.225 13.195 204.857 1.00 15.34 ? 132 PRO C O 1 -ATOM 3739 C CB . PRO C 1 132 ? 106.959 12.816 202.248 1.00 18.32 ? 132 PRO C CB 1 -ATOM 3740 C CG . PRO C 1 132 ? 106.979 11.498 201.526 1.00 15.51 ? 132 PRO C CG 1 -ATOM 3741 C CD . PRO C 1 132 ? 106.416 10.501 202.487 1.00 13.85 ? 132 PRO C CD 1 -ATOM 3742 N N . ARG C 1 133 ? 107.166 14.258 205.326 1.00 24.10 ? 133 ARG C N 1 -ATOM 3743 C CA . ARG C 1 133 ? 106.622 15.173 206.326 1.00 22.54 ? 133 ARG C CA 1 -ATOM 3744 C C . ARG C 1 133 ? 106.588 16.602 205.816 1.00 24.28 ? 133 ARG C C 1 -ATOM 3745 O O . ARG C 1 133 ? 106.212 17.519 206.548 1.00 26.10 ? 133 ARG C O 1 -ATOM 3746 C CB . ARG C 1 133 ? 107.482 15.127 207.584 1.00 20.86 ? 133 ARG C CB 1 -ATOM 3747 C CG . ARG C 1 133 ? 108.154 13.780 207.827 1.00 46.00 ? 133 ARG C CG 1 -ATOM 3748 C CD . ARG C 1 133 ? 109.279 13.488 206.823 1.00 54.45 ? 133 ARG C CD 1 -ATOM 3749 N NE . ARG C 1 133 ? 110.021 12.261 207.125 1.00 66.41 ? 133 ARG C NE 1 -ATOM 3750 C CZ . ARG C 1 133 ? 111.015 12.178 208.012 1.00 73.55 ? 133 ARG C CZ 1 -ATOM 3751 N NH1 . ARG C 1 133 ? 111.398 13.253 208.696 1.00 74.98 ? 133 ARG C NH1 1 -ATOM 3752 N NH2 . ARG C 1 133 ? 111.637 11.021 208.214 1.00 73.79 ? 133 ARG C NH2 1 -ATOM 3753 N N . TYR C 1 134 ? 106.997 16.797 204.567 1.00 25.26 ? 134 TYR C N 1 -ATOM 3754 C CA . TYR C 1 134 ? 107.003 18.130 204.001 1.00 23.05 ? 134 TYR C CA 1 -ATOM 3755 C C . TYR C 1 134 ? 107.154 18.184 202.493 1.00 23.87 ? 134 TYR C C 1 -ATOM 3756 O O . TYR C 1 134 ? 107.575 17.215 201.861 1.00 28.46 ? 134 TYR C O 1 -ATOM 3757 C CB . TYR C 1 134 ? 108.065 18.980 204.699 1.00 24.19 ? 134 TYR C CB 1 -ATOM 3758 C CG . TYR C 1 134 ? 109.517 18.756 204.332 1.00 31.48 ? 134 TYR C CG 1 -ATOM 3759 C CD1 . TYR C 1 134 ? 109.974 18.966 203.029 1.00 43.93 ? 134 TYR C CD1 1 -ATOM 3760 C CD2 . TYR C 1 134 ? 110.467 18.511 205.327 1.00 38.58 ? 134 TYR C CD2 1 -ATOM 3761 C CE1 . TYR C 1 134 ? 111.355 18.962 202.720 1.00 54.03 ? 134 TYR C CE1 1 -ATOM 3762 C CE2 . TYR C 1 134 ? 111.851 18.505 205.035 1.00 55.29 ? 134 TYR C CE2 1 -ATOM 3763 C CZ . TYR C 1 134 ? 112.294 18.737 203.727 1.00 56.61 ? 134 TYR C CZ 1 -ATOM 3764 O OH . TYR C 1 134 ? 113.656 18.802 203.441 1.00 38.95 ? 134 TYR C OH 1 -ATOM 3765 N N . THR C 1 135 ? 106.794 19.331 201.926 1.00 21.44 ? 135 THR C N 1 -ATOM 3766 C CA . THR C 1 135 ? 106.836 19.551 200.485 1.00 19.75 ? 135 THR C CA 1 -ATOM 3767 C C . THR C 1 135 ? 108.092 19.066 199.775 1.00 20.43 ? 135 THR C C 1 -ATOM 3768 O O . THR C 1 135 ? 108.006 18.354 198.774 1.00 22.88 ? 135 THR C O 1 -ATOM 3769 C CB . THR C 1 135 ? 106.645 21.029 200.161 1.00 18.72 ? 135 THR C CB 1 -ATOM 3770 O OG1 . THR C 1 135 ? 105.539 21.540 200.919 1.00 27.43 ? 135 THR C OG1 1 -ATOM 3771 C CG2 . THR C 1 135 ? 106.382 21.210 198.672 1.00 10.90 ? 135 THR C CG2 1 -ATOM 3772 N N . GLY C 1 136 ? 109.255 19.462 200.272 1.00 18.92 ? 136 GLY C N 1 -ATOM 3773 C CA . GLY C 1 136 ? 110.484 19.020 199.644 1.00 18.21 ? 136 GLY C CA 1 -ATOM 3774 C C . GLY C 1 136 ? 110.514 17.506 199.529 1.00 18.82 ? 136 GLY C C 1 -ATOM 3775 O O . GLY C 1 136 ? 110.754 16.967 198.447 1.00 20.53 ? 136 GLY C O 1 -ATOM 3776 N N . LYS C 1 137 ? 110.263 16.816 200.639 1.00 16.80 ? 137 LYS C N 1 -ATOM 3777 C CA . LYS C 1 137 ? 110.265 15.356 200.640 1.00 17.51 ? 137 LYS C CA 1 -ATOM 3778 C C . LYS C 1 137 ? 109.243 14.808 199.652 1.00 18.16 ? 137 LYS C C 1 -ATOM 3779 O O . LYS C 1 137 ? 109.534 13.901 198.875 1.00 19.94 ? 137 LYS C O 1 -ATOM 3780 C CB . LYS C 1 137 ? 109.958 14.830 202.040 1.00 15.57 ? 137 LYS C CB 1 -ATOM 3781 C CG . LYS C 1 137 ? 110.731 15.543 203.126 1.00 18.68 ? 137 LYS C CG 1 -ATOM 3782 C CD . LYS C 1 137 ? 110.969 14.638 204.320 1.00 21.15 ? 137 LYS C CD 1 -ATOM 3783 C CE . LYS C 1 137 ? 111.613 15.407 205.462 1.00 17.70 ? 137 LYS C CE 1 -ATOM 3784 N NZ . LYS C 1 137 ? 113.017 15.771 205.119 1.00 28.47 ? 137 LYS C NZ 1 -ATOM 3785 N N . MET C 1 138 ? 108.040 15.364 199.680 1.00 17.44 ? 138 MET C N 1 -ATOM 3786 C CA . MET C 1 138 ? 106.988 14.918 198.783 1.00 18.11 ? 138 MET C CA 1 -ATOM 3787 C C . MET C 1 138 ? 107.384 15.073 197.314 1.00 20.14 ? 138 MET C C 1 -ATOM 3788 O O . MET C 1 138 ? 107.158 14.176 196.506 1.00 22.48 ? 138 MET C O 1 -ATOM 3789 C CB . MET C 1 138 ? 105.711 15.705 199.063 1.00 19.60 ? 138 MET C CB 1 -ATOM 3790 C CG . MET C 1 138 ? 104.955 15.216 200.278 1.00 24.23 ? 138 MET C CG 1 -ATOM 3791 S SD . MET C 1 138 ? 103.745 13.970 199.825 1.00 29.89 ? 138 MET C SD 1 -ATOM 3792 C CE . MET C 1 138 ? 103.913 12.887 201.176 1.00 32.80 ? 138 MET C CE 1 -ATOM 3793 N N . SER C 1 139 ? 107.984 16.211 196.976 1.00 17.94 ? 139 SER C N 1 -ATOM 3794 C CA . SER C 1 139 ? 108.392 16.489 195.605 1.00 17.13 ? 139 SER C CA 1 -ATOM 3795 C C . SER C 1 139 ? 109.470 15.548 195.102 1.00 21.54 ? 139 SER C C 1 -ATOM 3796 O O . SER C 1 139 ? 109.554 15.270 193.902 1.00 24.10 ? 139 SER C O 1 -ATOM 3797 C CB . SER C 1 139 ? 108.898 17.918 195.496 1.00 17.27 ? 139 SER C CB 1 -ATOM 3798 O OG . SER C 1 139 ? 110.080 18.073 196.251 1.00 23.91 ? 139 SER C OG 1 -ATOM 3799 N N . ARG C 1 140 ? 110.303 15.066 196.018 1.00 21.79 ? 140 ARG C N 1 -ATOM 3800 C CA . ARG C 1 140 ? 111.382 14.155 195.657 1.00 21.65 ? 140 ARG C CA 1 -ATOM 3801 C C . ARG C 1 140 ? 110.890 12.725 195.504 1.00 21.62 ? 140 ARG C C 1 -ATOM 3802 O O . ARG C 1 140 ? 111.663 11.836 195.167 1.00 26.46 ? 140 ARG C O 1 -ATOM 3803 C CB . ARG C 1 140 ? 112.481 14.201 196.717 1.00 17.69 ? 140 ARG C CB 1 -ATOM 3804 C CG . ARG C 1 140 ? 113.075 15.576 196.902 1.00 18.13 ? 140 ARG C CG 1 -ATOM 3805 C CD . ARG C 1 140 ? 113.849 15.689 198.197 1.00 18.12 ? 140 ARG C CD 1 -ATOM 3806 N NE . ARG C 1 140 ? 114.194 17.078 198.467 1.00 17.75 ? 140 ARG C NE 1 -ATOM 3807 C CZ . ARG C 1 140 ? 113.959 17.692 199.620 1.00 23.68 ? 140 ARG C CZ 1 -ATOM 3808 N NH1 . ARG C 1 140 ? 113.378 17.040 200.617 1.00 28.96 ? 140 ARG C NH1 1 -ATOM 3809 N NH2 . ARG C 1 140 ? 114.295 18.964 199.775 1.00 29.26 ? 140 ARG C NH2 1 -ATOM 3810 N N . THR C 1 141 ? 109.600 12.510 195.742 1.00 22.22 ? 141 THR C N 1 -ATOM 3811 C CA . THR C 1 141 ? 109.020 11.178 195.651 1.00 21.55 ? 141 THR C CA 1 -ATOM 3812 C C . THR C 1 141 ? 108.249 10.914 194.364 1.00 21.66 ? 141 THR C C 1 -ATOM 3813 O O . THR C 1 141 ? 107.560 11.790 193.842 1.00 20.81 ? 141 THR C O 1 -ATOM 3814 C CB . THR C 1 141 ? 108.091 10.918 196.842 1.00 22.98 ? 141 THR C CB 1 -ATOM 3815 O OG1 . THR C 1 141 ? 108.804 11.186 198.057 1.00 26.33 ? 141 THR C OG1 1 -ATOM 3816 C CG2 . THR C 1 141 ? 107.611 9.468 196.844 1.00 26.30 ? 141 THR C CG2 1 -ATOM 3817 N N . ALA C 1 142 ? 108.369 9.683 193.872 1.00 19.52 ? 142 ALA C N 1 -ATOM 3818 C CA . ALA C 1 142 ? 107.711 9.242 192.645 1.00 16.18 ? 142 ALA C CA 1 -ATOM 3819 C C . ALA C 1 142 ? 106.226 9.563 192.581 1.00 14.59 ? 142 ALA C C 1 -ATOM 3820 O O . ALA C 1 142 ? 105.507 9.426 193.567 1.00 16.34 ? 142 ALA C O 1 -ATOM 3821 C CB . ALA C 1 142 ? 107.901 7.747 192.475 1.00 19.00 ? 142 ALA C CB 1 -ATOM 3822 N N . GLY C 1 143 ? 105.775 9.980 191.403 1.00 13.59 ? 143 GLY C N 1 -ATOM 3823 C CA . GLY C 1 143 ? 104.374 10.291 191.199 1.00 10.68 ? 143 GLY C CA 1 -ATOM 3824 C C . GLY C 1 143 ? 103.924 11.591 191.820 1.00 16.16 ? 143 GLY C C 1 -ATOM 3825 O O . GLY C 1 143 ? 102.730 11.861 191.888 1.00 23.02 ? 143 GLY C O 1 -ATOM 3826 N N . PHE C 1 144 ? 104.874 12.405 192.263 1.00 19.92 ? 144 PHE C N 1 -ATOM 3827 C CA . PHE C 1 144 ? 104.562 13.678 192.896 1.00 18.21 ? 144 PHE C CA 1 -ATOM 3828 C C . PHE C 1 144 ? 103.624 14.569 192.100 1.00 21.07 ? 144 PHE C C 1 -ATOM 3829 O O . PHE C 1 144 ? 103.684 14.619 190.871 1.00 23.42 ? 144 PHE C O 1 -ATOM 3830 C CB . PHE C 1 144 ? 105.842 14.452 193.174 1.00 15.06 ? 144 PHE C CB 1 -ATOM 3831 C CG . PHE C 1 144 ? 105.608 15.814 193.747 1.00 15.25 ? 144 PHE C CG 1 -ATOM 3832 C CD1 . PHE C 1 144 ? 104.993 15.961 194.991 1.00 14.03 ? 144 PHE C CD1 1 -ATOM 3833 C CD2 . PHE C 1 144 ? 106.000 16.954 193.049 1.00 12.83 ? 144 PHE C CD2 1 -ATOM 3834 C CE1 . PHE C 1 144 ? 104.772 17.231 195.536 1.00 12.16 ? 144 PHE C CE1 1 -ATOM 3835 C CE2 . PHE C 1 144 ? 105.785 18.229 193.582 1.00 13.25 ? 144 PHE C CE2 1 -ATOM 3836 C CZ . PHE C 1 144 ? 105.170 18.366 194.830 1.00 10.19 ? 144 PHE C CZ 1 -ATOM 3837 N N . VAL C 1 145 ? 102.757 15.270 192.826 1.00 20.93 ? 145 VAL C N 1 -ATOM 3838 C CA . VAL C 1 145 ? 101.804 16.200 192.234 1.00 22.11 ? 145 VAL C CA 1 -ATOM 3839 C C . VAL C 1 145 ? 101.252 17.133 193.324 1.00 24.49 ? 145 VAL C C 1 -ATOM 3840 O O . VAL C 1 145 ? 101.085 16.721 194.472 1.00 25.35 ? 145 VAL C O 1 -ATOM 3841 C CB . VAL C 1 145 ? 100.657 15.445 191.513 1.00 17.73 ? 145 VAL C CB 1 -ATOM 3842 C CG1 . VAL C 1 145 ? 99.678 14.877 192.512 1.00 20.69 ? 145 VAL C CG1 1 -ATOM 3843 C CG2 . VAL C 1 145 ? 99.953 16.378 190.563 1.00 25.31 ? 145 VAL C CG2 1 -ATOM 3844 N N . THR C 1 146 ? 101.015 18.397 192.966 1.00 26.13 ? 146 THR C N 1 -ATOM 3845 C CA . THR C 1 146 ? 100.493 19.403 193.900 1.00 27.03 ? 146 THR C CA 1 -ATOM 3846 C C . THR C 1 146 ? 99.459 20.218 193.171 1.00 31.70 ? 146 THR C C 1 -ATOM 3847 O O . THR C 1 146 ? 99.523 20.355 191.949 1.00 34.78 ? 146 THR C O 1 -ATOM 3848 C CB . THR C 1 146 ? 101.541 20.432 194.336 1.00 28.11 ? 146 THR C CB 1 -ATOM 3849 O OG1 . THR C 1 146 ? 102.845 19.973 193.981 1.00 38.52 ? 146 THR C OG1 1 -ATOM 3850 C CG2 . THR C 1 146 ? 101.458 20.687 195.826 1.00 23.13 ? 146 THR C CG2 1 -ATOM 3851 N N . SER C 1 147 ? 98.531 20.801 193.920 1.00 28.11 ? 147 SER C N 1 -ATOM 3852 C CA . SER C 1 147 ? 97.512 21.611 193.292 1.00 26.09 ? 147 SER C CA 1 -ATOM 3853 C C . SER C 1 147 ? 96.830 22.533 194.271 1.00 30.84 ? 147 SER C C 1 -ATOM 3854 O O . SER C 1 147 ? 96.745 22.241 195.465 1.00 29.50 ? 147 SER C O 1 -ATOM 3855 C CB . SER C 1 147 ? 96.478 20.709 192.628 1.00 28.54 ? 147 SER C CB 1 -ATOM 3856 O OG . SER C 1 147 ? 95.354 21.441 192.184 1.00 44.05 ? 147 SER C OG 1 -ATOM 3857 N N . SER C 1 148 ? 96.368 23.670 193.765 1.00 35.04 ? 148 SER C N 1 -ATOM 3858 C CA . SER C 1 148 ? 95.644 24.606 194.599 1.00 33.92 ? 148 SER C CA 1 -ATOM 3859 C C . SER C 1 148 ? 94.475 23.721 195.053 1.00 35.51 ? 148 SER C C 1 -ATOM 3860 O O . SER C 1 148 ? 93.842 23.006 194.259 1.00 49.77 ? 148 SER C O 1 -ATOM 3861 C CB . SER C 1 148 ? 95.176 25.807 193.759 1.00 37.02 ? 148 SER C CB 1 -ATOM 3862 O OG . SER C 1 148 ? 93.920 26.300 194.179 1.00 41.96 ? 148 SER C OG 1 -ATOM 3863 N N . VAL C 1 149 ? 94.232 23.722 196.351 1.00 23.01 ? 149 VAL C N 1 -ATOM 3864 C CA . VAL C 1 149 ? 93.155 22.927 196.906 1.00 19.63 ? 149 VAL C CA 1 -ATOM 3865 C C . VAL C 1 149 ? 91.831 23.232 196.222 1.00 21.77 ? 149 VAL C C 1 -ATOM 3866 O O . VAL C 1 149 ? 90.880 22.452 196.309 1.00 23.70 ? 149 VAL C O 1 -ATOM 3867 C CB . VAL C 1 149 ? 92.999 23.186 198.395 1.00 13.16 ? 149 VAL C CB 1 -ATOM 3868 C CG1 . VAL C 1 149 ? 92.224 22.083 199.010 1.00 3.78 ? 149 VAL C CG1 1 -ATOM 3869 C CG2 . VAL C 1 149 ? 94.350 23.229 199.051 1.00 12.64 ? 149 VAL C CG2 1 -ATOM 3870 N N . TRP C 1 150 ? 91.748 24.371 195.548 1.00 21.19 ? 150 TRP C N 1 -ATOM 3871 C CA . TRP C 1 150 ? 90.514 24.693 194.866 1.00 16.87 ? 150 TRP C CA 1 -ATOM 3872 C C . TRP C 1 150 ? 90.603 24.483 193.375 1.00 18.73 ? 150 TRP C C 1 -ATOM 3873 O O . TRP C 1 150 ? 89.741 24.944 192.645 1.00 21.87 ? 150 TRP C O 1 -ATOM 3874 C CB . TRP C 1 150 ? 90.060 26.120 195.166 1.00 17.38 ? 150 TRP C CB 1 -ATOM 3875 C CG . TRP C 1 150 ? 91.033 27.204 194.910 1.00 17.94 ? 150 TRP C CG 1 -ATOM 3876 C CD1 . TRP C 1 150 ? 91.847 27.801 195.836 1.00 22.55 ? 150 TRP C CD1 1 -ATOM 3877 C CD2 . TRP C 1 150 ? 91.221 27.918 193.695 1.00 20.15 ? 150 TRP C CD2 1 -ATOM 3878 N NE1 . TRP C 1 150 ? 92.521 28.847 195.276 1.00 26.79 ? 150 TRP C NE1 1 -ATOM 3879 C CE2 . TRP C 1 150 ? 92.159 28.948 193.947 1.00 23.69 ? 150 TRP C CE2 1 -ATOM 3880 C CE3 . TRP C 1 150 ? 90.696 27.804 192.398 1.00 20.23 ? 150 TRP C CE3 1 -ATOM 3881 C CZ2 . TRP C 1 150 ? 92.579 29.858 192.972 1.00 22.10 ? 150 TRP C CZ2 1 -ATOM 3882 C CZ3 . TRP C 1 150 ? 91.104 28.705 191.423 1.00 19.81 ? 150 TRP C CZ3 1 -ATOM 3883 C CH2 . TRP C 1 150 ? 92.038 29.713 191.714 1.00 20.62 ? 150 TRP C CH2 1 -ATOM 3884 N N . TYR C 1 151 ? 91.632 23.775 192.915 1.00 18.60 ? 151 TYR C N 1 -ATOM 3885 C CA . TYR C 1 151 ? 91.771 23.499 191.490 1.00 17.58 ? 151 TYR C CA 1 -ATOM 3886 C C . TYR C 1 151 ? 91.454 22.026 191.215 1.00 22.49 ? 151 TYR C C 1 -ATOM 3887 O O . TYR C 1 151 ? 91.633 21.175 192.083 1.00 23.45 ? 151 TYR C O 1 -ATOM 3888 C CB . TYR C 1 151 ? 93.195 23.817 191.018 1.00 15.66 ? 151 TYR C CB 1 -ATOM 3889 C CG . TYR C 1 151 ? 93.511 23.352 189.604 1.00 15.96 ? 151 TYR C CG 1 -ATOM 3890 C CD1 . TYR C 1 151 ? 93.017 24.039 188.495 1.00 17.01 ? 151 TYR C CD1 1 -ATOM 3891 C CD2 . TYR C 1 151 ? 94.280 22.208 189.375 1.00 15.66 ? 151 TYR C CD2 1 -ATOM 3892 C CE1 . TYR C 1 151 ? 93.286 23.606 187.194 1.00 19.20 ? 151 TYR C CE1 1 -ATOM 3893 C CE2 . TYR C 1 151 ? 94.555 21.764 188.078 1.00 21.40 ? 151 TYR C CE2 1 -ATOM 3894 C CZ . TYR C 1 151 ? 94.046 22.464 186.992 1.00 23.66 ? 151 TYR C CZ 1 -ATOM 3895 O OH . TYR C 1 151 ? 94.276 22.022 185.706 1.00 25.57 ? 151 TYR C OH 1 -ATOM 3896 N N . GLY C 1 152 ? 90.958 21.720 190.020 1.00 27.27 ? 152 GLY C N 1 -ATOM 3897 C CA . GLY C 1 152 ? 90.686 20.330 189.691 1.00 30.24 ? 152 GLY C CA 1 -ATOM 3898 C C . GLY C 1 152 ? 89.265 19.804 189.653 1.00 28.35 ? 152 GLY C C 1 -ATOM 3899 O O . GLY C 1 152 ? 89.075 18.589 189.596 1.00 34.25 ? 152 GLY C O 1 -ATOM 3900 N N . ALA C 1 153 ? 88.271 20.686 189.672 1.00 28.38 ? 153 ALA C N 1 -ATOM 3901 C CA . ALA C 1 153 ? 86.882 20.241 189.633 1.00 25.20 ? 153 ALA C CA 1 -ATOM 3902 C C . ALA C 1 153 ? 86.590 19.520 188.324 1.00 23.86 ? 153 ALA C C 1 -ATOM 3903 O O . ALA C 1 153 ? 85.733 18.646 188.267 1.00 26.25 ? 153 ALA C O 1 -ATOM 3904 C CB . ALA C 1 153 ? 85.943 21.419 189.809 1.00 24.21 ? 153 ALA C CB 1 -ATOM 3905 N N . GLU C 1 154 ? 87.313 19.883 187.272 1.00 25.44 ? 154 GLU C N 1 -ATOM 3906 C CA . GLU C 1 154 ? 87.136 19.245 185.973 1.00 26.27 ? 154 GLU C CA 1 -ATOM 3907 C C . GLU C 1 154 ? 87.449 17.745 186.082 1.00 25.45 ? 154 GLU C C 1 -ATOM 3908 O O . GLU C 1 154 ? 87.201 16.977 185.155 1.00 24.98 ? 154 GLU C O 1 -ATOM 3909 C CB . GLU C 1 154 ? 88.065 19.899 184.948 1.00 30.16 ? 154 GLU C CB 1 -ATOM 3910 C CG . GLU C 1 154 ? 87.397 20.249 183.633 1.00 44.11 ? 154 GLU C CG 1 -ATOM 3911 C CD . GLU C 1 154 ? 86.211 21.180 183.807 1.00 54.97 ? 154 GLU C CD 1 -ATOM 3912 O OE1 . GLU C 1 154 ? 86.391 22.272 184.391 1.00 59.73 ? 154 GLU C OE1 1 -ATOM 3913 O OE2 . GLU C 1 154 ? 85.098 20.819 183.356 1.00 57.41 ? 154 GLU C OE2 1 -ATOM 3914 N N . GLY C 1 155 ? 88.000 17.340 187.224 1.00 25.31 ? 155 GLY C N 1 -ATOM 3915 C CA . GLY C 1 155 ? 88.334 15.947 187.442 1.00 23.94 ? 155 GLY C CA 1 -ATOM 3916 C C . GLY C 1 155 ? 87.081 15.110 187.593 1.00 26.93 ? 155 GLY C C 1 -ATOM 3917 O O . GLY C 1 155 ? 87.122 13.883 187.536 1.00 30.23 ? 155 GLY C O 1 -ATOM 3918 N N . CYS C 1 156 ? 85.957 15.783 187.796 1.00 27.65 ? 156 CYS C N 1 -ATOM 3919 C CA . CYS C 1 156 ? 84.681 15.104 187.935 1.00 26.48 ? 156 CYS C CA 1 -ATOM 3920 C C . CYS C 1 156 ? 84.375 14.370 186.640 1.00 28.33 ? 156 CYS C C 1 -ATOM 3921 O O . CYS C 1 156 ? 83.866 13.254 186.653 1.00 33.10 ? 156 CYS C O 1 -ATOM 3922 C CB . CYS C 1 156 ? 83.580 16.118 188.212 1.00 23.68 ? 156 CYS C CB 1 -ATOM 3923 S SG . CYS C 1 156 ? 83.540 16.696 189.912 1.00 34.66 ? 156 CYS C SG 1 -ATOM 3924 N N . HIS C 1 157 ? 84.694 15.005 185.519 1.00 27.72 ? 157 HIS C N 1 -ATOM 3925 C CA . HIS C 1 157 ? 84.441 14.416 184.212 1.00 28.40 ? 157 HIS C CA 1 -ATOM 3926 C C . HIS C 1 157 ? 85.366 13.250 183.929 1.00 30.37 ? 157 HIS C C 1 -ATOM 3927 O O . HIS C 1 157 ? 85.118 12.444 183.030 1.00 31.23 ? 157 HIS C O 1 -ATOM 3928 C CB . HIS C 1 157 ? 84.588 15.479 183.128 1.00 30.64 ? 157 HIS C CB 1 -ATOM 3929 C CG . HIS C 1 157 ? 83.498 16.503 183.150 1.00 37.39 ? 157 HIS C CG 1 -ATOM 3930 N ND1 . HIS C 1 157 ? 83.690 17.805 182.743 1.00 40.84 ? 157 HIS C ND1 1 -ATOM 3931 C CD2 . HIS C 1 157 ? 82.210 16.420 183.562 1.00 41.18 ? 157 HIS C CD2 1 -ATOM 3932 C CE1 . HIS C 1 157 ? 82.566 18.483 182.905 1.00 47.28 ? 157 HIS C CE1 1 -ATOM 3933 N NE2 . HIS C 1 157 ? 81.653 17.665 183.401 1.00 45.78 ? 157 HIS C NE2 1 -ATOM 3934 N N . LEU C 1 158 ? 86.442 13.161 184.696 1.00 30.73 ? 158 LEU C N 1 -ATOM 3935 C CA . LEU C 1 158 ? 87.382 12.073 184.518 1.00 30.06 ? 158 LEU C CA 1 -ATOM 3936 C C . LEU C 1 158 ? 86.724 10.796 185.025 1.00 33.61 ? 158 LEU C C 1 -ATOM 3937 O O . LEU C 1 158 ? 86.766 9.759 184.365 1.00 35.77 ? 158 LEU C O 1 -ATOM 3938 C CB . LEU C 1 158 ? 88.660 12.355 185.301 1.00 28.51 ? 158 LEU C CB 1 -ATOM 3939 C CG . LEU C 1 158 ? 89.872 11.540 184.865 1.00 28.60 ? 158 LEU C CG 1 -ATOM 3940 C CD1 . LEU C 1 158 ? 90.040 11.687 183.365 1.00 30.50 ? 158 LEU C CD1 1 -ATOM 3941 C CD2 . LEU C 1 158 ? 91.117 12.007 185.607 1.00 22.49 ? 158 LEU C CD2 1 -ATOM 3942 N N . LEU C 1 159 ? 86.096 10.896 186.194 1.00 34.48 ? 159 LEU C N 1 -ATOM 3943 C CA . LEU C 1 159 ? 85.417 9.771 186.825 1.00 36.46 ? 159 LEU C CA 1 -ATOM 3944 C C . LEU C 1 159 ? 84.415 9.083 185.913 1.00 41.70 ? 159 LEU C C 1 -ATOM 3945 O O . LEU C 1 159 ? 84.041 7.934 186.150 1.00 48.32 ? 159 LEU C O 1 -ATOM 3946 C CB . LEU C 1 159 ? 84.709 10.233 188.097 1.00 31.31 ? 159 LEU C CB 1 -ATOM 3947 C CG . LEU C 1 159 ? 85.614 10.896 189.137 1.00 34.53 ? 159 LEU C CG 1 -ATOM 3948 C CD1 . LEU C 1 159 ? 84.904 10.915 190.477 1.00 39.33 ? 159 LEU C CD1 1 -ATOM 3949 C CD2 . LEU C 1 159 ? 86.934 10.148 189.244 1.00 32.40 ? 159 LEU C CD2 1 -ATOM 3950 N N . SER C 1 160 ? 83.967 9.784 184.879 1.00 44.74 ? 160 SER C N 1 -ATOM 3951 C CA . SER C 1 160 ? 83.019 9.206 183.933 1.00 46.04 ? 160 SER C CA 1 -ATOM 3952 C C . SER C 1 160 ? 83.728 9.091 182.597 1.00 46.56 ? 160 SER C C 1 -ATOM 3953 O O . SER C 1 160 ? 84.504 8.171 182.378 1.00 46.66 ? 160 SER C O 1 -ATOM 3954 C CB . SER C 1 160 ? 81.789 10.094 183.791 1.00 42.65 ? 160 SER C CB 1 -ATOM 3955 O OG . SER C 1 160 ? 82.030 11.372 184.351 1.00 52.56 ? 160 SER C OG 1 -ATOM 3956 N N . GLY C 1 161 ? 83.472 10.037 181.706 1.00 51.80 ? 161 GLY C N 1 -ATOM 3957 C CA . GLY C 1 161 ? 84.127 10.001 180.410 1.00 54.61 ? 161 GLY C CA 1 -ATOM 3958 C C . GLY C 1 161 ? 85.637 10.035 180.554 1.00 52.65 ? 161 GLY C C 1 -ATOM 3959 O O . GLY C 1 161 ? 86.249 9.065 180.984 1.00 51.27 ? 161 GLY C O 1 -ATOM 3960 N N . GLY C 1 162 ? 86.240 11.157 180.188 1.00 48.98 ? 162 GLY C N 1 -ATOM 3961 C CA . GLY C 1 162 ? 87.679 11.289 180.297 1.00 54.25 ? 162 GLY C CA 1 -ATOM 3962 C C . GLY C 1 162 ? 88.021 12.754 180.407 1.00 59.85 ? 162 GLY C C 1 -ATOM 3963 O O . GLY C 1 162 ? 87.278 13.509 181.026 1.00 63.62 ? 162 GLY C O 1 -ATOM 3964 N N . SER C 1 163 ? 89.133 13.151 179.798 1.00 63.80 ? 163 SER C N 1 -ATOM 3965 C CA . SER C 1 163 ? 89.609 14.533 179.806 1.00 64.52 ? 163 SER C CA 1 -ATOM 3966 C C . SER C 1 163 ? 90.313 14.875 181.120 1.00 62.39 ? 163 SER C C 1 -ATOM 3967 O O . SER C 1 163 ? 89.807 15.646 181.943 1.00 60.47 ? 163 SER C O 1 -ATOM 3968 C CB . SER C 1 163 ? 88.449 15.519 179.505 1.00 70.98 ? 163 SER C CB 1 -ATOM 3969 O OG . SER C 1 163 ? 87.599 15.769 180.618 1.00 75.88 ? 163 SER C OG 1 -ATOM 3970 N N . ALA C 1 164 ? 91.490 14.282 181.320 1.00 58.65 ? 164 ALA C N 1 -ATOM 3971 C CA . ALA C 1 164 ? 92.282 14.534 182.529 1.00 56.95 ? 164 ALA C CA 1 -ATOM 3972 C C . ALA C 1 164 ? 93.106 15.799 182.335 1.00 59.20 ? 164 ALA C C 1 -ATOM 3973 O O . ALA C 1 164 ? 94.014 16.094 183.121 1.00 54.98 ? 164 ALA C O 1 -ATOM 3974 C CB . ALA C 1 164 ? 93.202 13.351 182.814 1.00 46.25 ? 164 ALA C CB 1 -ATOM 3975 N N . ARG C 1 165 ? 92.769 16.535 181.276 1.00 60.89 ? 165 ARG C N 1 -ATOM 3976 C CA . ARG C 1 165 ? 93.449 17.769 180.910 1.00 57.44 ? 165 ARG C CA 1 -ATOM 3977 C C . ARG C 1 165 ? 93.581 18.706 182.104 1.00 53.26 ? 165 ARG C C 1 -ATOM 3978 O O . ARG C 1 165 ? 94.661 19.196 182.417 1.00 49.61 ? 165 ARG C O 1 -ATOM 3979 C CB . ARG C 1 165 ? 92.671 18.464 179.787 1.00 68.64 ? 165 ARG C CB 1 -ATOM 3980 C CG . ARG C 1 165 ? 93.530 19.077 178.684 1.00 77.94 ? 165 ARG C CG 1 -ATOM 3981 C CD . ARG C 1 165 ? 92.695 19.962 177.744 1.00 86.86 ? 165 ARG C CD 1 -ATOM 3982 N NE . ARG C 1 165 ? 92.393 21.261 178.352 1.00 97.20 ? 165 ARG C NE 1 -ATOM 3983 C CZ . ARG C 1 165 ? 92.807 22.433 177.873 1.00 100.00 ? 165 ARG C CZ 1 -ATOM 3984 N NH1 . ARG C 1 165 ? 93.551 22.477 176.772 1.00 100.00 ? 165 ARG C NH1 1 -ATOM 3985 N NH2 . ARG C 1 165 ? 92.503 23.562 178.509 1.00 96.82 ? 165 ARG C NH2 1 -ATOM 3986 N N . ASN C 1 166 ? 92.463 18.939 182.785 1.00 45.97 ? 166 ASN C N 1 -ATOM 3987 C CA . ASN C 1 166 ? 92.447 19.833 183.942 1.00 39.38 ? 166 ASN C CA 1 -ATOM 3988 C C . ASN C 1 166 ? 92.123 19.180 185.257 1.00 34.89 ? 166 ASN C C 1 -ATOM 3989 O O . ASN C 1 166 ? 91.424 19.760 186.097 1.00 32.33 ? 166 ASN C O 1 -ATOM 3990 C CB . ASN C 1 166 ? 91.468 20.964 183.712 1.00 43.96 ? 166 ASN C CB 1 -ATOM 3991 C CG . ASN C 1 166 ? 92.047 22.057 182.870 1.00 46.88 ? 166 ASN C CG 1 -ATOM 3992 O OD1 . ASN C 1 166 ? 91.836 22.084 181.656 1.00 54.11 ? 166 ASN C OD1 1 -ATOM 3993 N ND2 . ASN C 1 166 ? 92.808 22.963 183.500 1.00 43.47 ? 166 ASN C ND2 1 -ATOM 3994 N N . ALA C 1 167 ? 92.623 17.960 185.437 1.00 28.91 ? 167 ALA C N 1 -ATOM 3995 C CA . ALA C 1 167 ? 92.366 17.192 186.643 1.00 27.83 ? 167 ALA C CA 1 -ATOM 3996 C C . ALA C 1 167 ? 93.624 17.063 187.487 1.00 29.01 ? 167 ALA C C 1 -ATOM 3997 O O . ALA C 1 167 ? 94.737 17.119 186.971 1.00 34.84 ? 167 ALA C O 1 -ATOM 3998 C CB . ALA C 1 167 ? 91.874 15.818 186.255 1.00 21.99 ? 167 ALA C CB 1 -ATOM 3999 N N . VAL C 1 168 ? 93.450 16.919 188.793 1.00 27.30 ? 168 VAL C N 1 -ATOM 4000 C CA . VAL C 1 168 ? 94.588 16.736 189.685 1.00 23.58 ? 168 VAL C CA 1 -ATOM 4001 C C . VAL C 1 168 ? 94.660 15.231 189.951 1.00 25.43 ? 168 VAL C C 1 -ATOM 4002 O O . VAL C 1 168 ? 93.927 14.698 190.786 1.00 28.63 ? 168 VAL C O 1 -ATOM 4003 C CB . VAL C 1 168 ? 94.383 17.493 190.999 1.00 19.49 ? 168 VAL C CB 1 -ATOM 4004 C CG1 . VAL C 1 168 ? 95.569 17.272 191.912 1.00 15.18 ? 168 VAL C CG1 1 -ATOM 4005 C CG2 . VAL C 1 168 ? 94.198 18.966 190.708 1.00 18.17 ? 168 VAL C CG2 1 -ATOM 4006 N N . VAL C 1 169 ? 95.541 14.550 189.224 1.00 24.26 ? 169 VAL C N 1 -ATOM 4007 C CA . VAL C 1 169 ? 95.678 13.106 189.354 1.00 21.48 ? 169 VAL C CA 1 -ATOM 4008 C C . VAL C 1 169 ? 97.065 12.621 189.783 1.00 23.29 ? 169 VAL C C 1 -ATOM 4009 O O . VAL C 1 169 ? 98.088 13.159 189.352 1.00 29.64 ? 169 VAL C O 1 -ATOM 4010 C CB . VAL C 1 169 ? 95.327 12.432 188.018 1.00 15.65 ? 169 VAL C CB 1 -ATOM 4011 C CG1 . VAL C 1 169 ? 95.371 10.926 188.158 1.00 19.40 ? 169 VAL C CG1 1 -ATOM 4012 C CG2 . VAL C 1 169 ? 93.964 12.887 187.561 1.00 11.36 ? 169 VAL C CG2 1 -ATOM 4013 N N . ALA C 1 170 ? 97.090 11.602 190.637 1.00 21.55 ? 170 ALA C N 1 -ATOM 4014 C CA . ALA C 1 170 ? 98.346 11.012 191.091 1.00 21.88 ? 170 ALA C CA 1 -ATOM 4015 C C . ALA C 1 170 ? 98.369 9.576 190.563 1.00 22.36 ? 170 ALA C C 1 -ATOM 4016 O O . ALA C 1 170 ? 97.671 8.698 191.081 1.00 24.96 ? 170 ALA C O 1 -ATOM 4017 C CB . ALA C 1 170 ? 98.425 11.025 192.615 1.00 17.07 ? 170 ALA C CB 1 -ATOM 4018 N N . SER C 1 171 ? 99.167 9.340 189.527 1.00 18.63 ? 171 SER C N 1 -ATOM 4019 C CA . SER C 1 171 ? 99.245 8.017 188.924 1.00 19.17 ? 171 SER C CA 1 -ATOM 4020 C C . SER C 1 171 ? 100.306 7.115 189.520 1.00 20.48 ? 171 SER C C 1 -ATOM 4021 O O . SER C 1 171 ? 101.439 7.528 189.741 1.00 24.57 ? 171 SER C O 1 -ATOM 4022 C CB . SER C 1 171 ? 99.486 8.139 187.427 1.00 15.51 ? 171 SER C CB 1 -ATOM 4023 O OG . SER C 1 171 ? 98.308 8.566 186.775 1.00 32.23 ? 171 SER C OG 1 -ATOM 4024 N N . MET C 1 172 ? 99.927 5.870 189.770 1.00 23.39 ? 172 MET C N 1 -ATOM 4025 C CA . MET C 1 172 ? 100.845 4.901 190.332 1.00 22.76 ? 172 MET C CA 1 -ATOM 4026 C C . MET C 1 172 ? 101.545 4.143 189.214 1.00 23.47 ? 172 MET C C 1 -ATOM 4027 O O . MET C 1 172 ? 100.915 3.753 188.238 1.00 25.10 ? 172 MET C O 1 -ATOM 4028 C CB . MET C 1 172 ? 100.088 3.915 191.221 1.00 23.36 ? 172 MET C CB 1 -ATOM 4029 C CG . MET C 1 172 ? 100.945 2.763 191.713 1.00 28.47 ? 172 MET C CG 1 -ATOM 4030 S SD . MET C 1 172 ? 100.030 1.231 191.892 1.00 36.48 ? 172 MET C SD 1 -ATOM 4031 C CE . MET C 1 172 ? 99.462 1.430 193.527 1.00 34.10 ? 172 MET C CE 1 -ATOM 4032 N N . ASP C 1 173 ? 102.850 3.943 189.363 1.00 23.43 ? 173 ASP C N 1 -ATOM 4033 C CA . ASP C 1 173 ? 103.638 3.211 188.383 1.00 24.91 ? 173 ASP C CA 1 -ATOM 4034 C C . ASP C 1 173 ? 103.187 1.751 188.423 1.00 27.64 ? 173 ASP C C 1 -ATOM 4035 O O . ASP C 1 173 ? 103.522 1.018 189.351 1.00 30.38 ? 173 ASP C O 1 -ATOM 4036 C CB . ASP C 1 173 ? 105.116 3.314 188.743 1.00 25.15 ? 173 ASP C CB 1 -ATOM 4037 C CG . ASP C 1 173 ? 106.022 2.765 187.661 1.00 34.37 ? 173 ASP C CG 1 -ATOM 4038 O OD1 . ASP C 1 173 ? 105.513 2.237 186.646 1.00 32.74 ? 173 ASP C OD1 1 -ATOM 4039 O OD2 . ASP C 1 173 ? 107.253 2.862 187.836 1.00 42.92 ? 173 ASP C OD2 1 -ATOM 4040 N N . CYS C 1 174 ? 102.429 1.330 187.417 1.00 29.00 ? 174 CYS C N 1 -ATOM 4041 C CA . CYS C 1 174 ? 101.915 -0.030 187.379 1.00 28.28 ? 174 CYS C CA 1 -ATOM 4042 C C . CYS C 1 174 ? 102.698 -0.947 186.478 1.00 35.52 ? 174 CYS C C 1 -ATOM 4043 O O . CYS C 1 174 ? 102.622 -2.169 186.615 1.00 42.43 ? 174 CYS C O 1 -ATOM 4044 C CB . CYS C 1 174 ? 100.458 -0.025 186.942 1.00 25.68 ? 174 CYS C CB 1 -ATOM 4045 S SG . CYS C 1 174 ? 99.372 0.578 188.220 1.00 23.26 ? 174 CYS C SG 1 -ATOM 4046 N N . SER C 1 175 ? 103.429 -0.370 185.534 1.00 40.83 ? 175 SER C N 1 -ATOM 4047 C CA . SER C 1 175 ? 104.239 -1.183 184.643 1.00 44.13 ? 175 SER C CA 1 -ATOM 4048 C C . SER C 1 175 ? 105.241 -1.855 185.561 1.00 49.48 ? 175 SER C C 1 -ATOM 4049 O O . SER C 1 175 ? 105.649 -1.269 186.571 1.00 56.67 ? 175 SER C O 1 -ATOM 4050 C CB . SER C 1 175 ? 104.981 -0.304 183.639 1.00 45.62 ? 175 SER C CB 1 -ATOM 4051 O OG . SER C 1 175 ? 105.962 0.487 184.292 1.00 43.74 ? 175 SER C OG 1 -ATOM 4052 N N . ARG C 1 176 ? 105.626 -3.080 185.236 1.00 45.01 ? 176 ARG C N 1 -ATOM 4053 C CA . ARG C 1 176 ? 106.601 -3.789 186.053 1.00 49.32 ? 176 ARG C CA 1 -ATOM 4054 C C . ARG C 1 176 ? 106.061 -4.299 187.389 1.00 44.96 ? 176 ARG C C 1 -ATOM 4055 O O . ARG C 1 176 ? 106.797 -4.934 188.145 1.00 45.30 ? 176 ARG C O 1 -ATOM 4056 C CB . ARG C 1 176 ? 107.834 -2.906 186.299 1.00 54.91 ? 176 ARG C CB 1 -ATOM 4057 C CG . ARG C 1 176 ? 108.821 -2.886 185.144 1.00 61.31 ? 176 ARG C CG 1 -ATOM 4058 C CD . ARG C 1 176 ? 108.566 -1.708 184.222 1.00 68.74 ? 176 ARG C CD 1 -ATOM 4059 N NE . ARG C 1 176 ? 109.780 -1.286 183.529 1.00 76.38 ? 176 ARG C NE 1 -ATOM 4060 C CZ . ARG C 1 176 ? 109.840 -0.265 182.679 1.00 81.60 ? 176 ARG C CZ 1 -ATOM 4061 N NH1 . ARG C 1 176 ? 108.753 0.451 182.409 1.00 81.93 ? 176 ARG C NH1 1 -ATOM 4062 N NH2 . ARG C 1 176 ? 110.993 0.044 182.099 1.00 84.10 ? 176 ARG C NH2 1 -ATOM 4063 N N . VAL C 1 177 ? 104.799 -4.012 187.699 1.00 41.08 ? 177 VAL C N 1 -ATOM 4064 C CA . VAL C 1 177 ? 104.217 -4.529 188.939 1.00 38.98 ? 177 VAL C CA 1 -ATOM 4065 C C . VAL C 1 177 ? 103.736 -5.925 188.561 1.00 37.16 ? 177 VAL C C 1 -ATOM 4066 O O . VAL C 1 177 ? 102.952 -6.083 187.625 1.00 38.07 ? 177 VAL C O 1 -ATOM 4067 C CB . VAL C 1 177 ? 103.009 -3.692 189.429 1.00 36.94 ? 177 VAL C CB 1 -ATOM 4068 C CG1 . VAL C 1 177 ? 102.325 -4.397 190.597 1.00 26.50 ? 177 VAL C CG1 1 -ATOM 4069 C CG2 . VAL C 1 177 ? 103.475 -2.312 189.867 1.00 40.50 ? 177 VAL C CG2 1 -ATOM 4070 N N . GLY C 1 178 ? 104.210 -6.938 189.277 1.00 33.16 ? 178 GLY C N 1 -ATOM 4071 C CA . GLY C 1 178 ? 103.828 -8.296 188.939 1.00 32.95 ? 178 GLY C CA 1 -ATOM 4072 C C . GLY C 1 178 ? 102.515 -8.781 189.510 1.00 31.41 ? 178 GLY C C 1 -ATOM 4073 O O . GLY C 1 178 ? 101.700 -8.002 190.002 1.00 35.90 ? 178 GLY C O 1 -ATOM 4074 N N . TRP C 1 179 ? 102.304 -10.087 189.438 1.00 27.93 ? 179 TRP C N 1 -ATOM 4075 C CA . TRP C 1 179 ? 101.088 -10.674 189.965 1.00 26.40 ? 179 TRP C CA 1 -ATOM 4076 C C . TRP C 1 179 ? 101.195 -10.769 191.474 1.00 22.88 ? 179 TRP C C 1 -ATOM 4077 O O . TRP C 1 179 ? 102.072 -11.445 191.997 1.00 22.07 ? 179 TRP C O 1 -ATOM 4078 C CB . TRP C 1 179 ? 100.869 -12.059 189.364 1.00 23.91 ? 179 TRP C CB 1 -ATOM 4079 C CG . TRP C 1 179 ? 100.353 -11.979 187.981 1.00 24.39 ? 179 TRP C CG 1 -ATOM 4080 C CD1 . TRP C 1 179 ? 101.075 -12.073 186.830 1.00 29.13 ? 179 TRP C CD1 1 -ATOM 4081 C CD2 . TRP C 1 179 ? 99.005 -11.711 187.590 1.00 24.20 ? 179 TRP C CD2 1 -ATOM 4082 N NE1 . TRP C 1 179 ? 100.258 -11.878 185.740 1.00 28.76 ? 179 TRP C NE1 1 -ATOM 4083 C CE2 . TRP C 1 179 ? 98.981 -11.659 186.179 1.00 22.48 ? 179 TRP C CE2 1 -ATOM 4084 C CE3 . TRP C 1 179 ? 97.811 -11.519 188.295 1.00 21.85 ? 179 TRP C CE3 1 -ATOM 4085 C CZ2 . TRP C 1 179 ? 97.815 -11.409 185.461 1.00 22.96 ? 179 TRP C CZ2 1 -ATOM 4086 C CZ3 . TRP C 1 179 ? 96.649 -11.270 187.579 1.00 25.68 ? 179 TRP C CZ3 1 -ATOM 4087 C CH2 . TRP C 1 179 ? 96.660 -11.223 186.175 1.00 24.08 ? 179 TRP C CH2 1 -ATOM 4088 N N . LYS C 1 180 ? 100.308 -10.067 192.167 1.00 21.27 ? 180 LYS C N 1 -ATOM 4089 C CA . LYS C 1 180 ? 100.293 -10.075 193.618 1.00 21.62 ? 180 LYS C CA 1 -ATOM 4090 C C . LYS C 1 180 ? 99.171 -10.977 194.130 1.00 20.92 ? 180 LYS C C 1 -ATOM 4091 O O . LYS C 1 180 ? 98.135 -11.128 193.482 1.00 24.96 ? 180 LYS C O 1 -ATOM 4092 C CB . LYS C 1 180 ? 100.096 -8.652 194.141 1.00 17.35 ? 180 LYS C CB 1 -ATOM 4093 C CG . LYS C 1 180 ? 101.386 -7.893 194.350 1.00 36.74 ? 180 LYS C CG 1 -ATOM 4094 C CD . LYS C 1 180 ? 102.099 -7.579 193.025 1.00 48.32 ? 180 LYS C CD 1 -ATOM 4095 C CE . LYS C 1 180 ? 103.609 -7.240 193.210 1.00 53.03 ? 180 LYS C CE 1 -ATOM 4096 N NZ . LYS C 1 180 ? 103.975 -6.468 194.464 1.00 46.01 ? 180 LYS C NZ 1 -ATOM 4097 N N . ARG C 1 181 ? 99.391 -11.594 195.284 1.00 19.98 ? 181 ARG C N 1 -ATOM 4098 C CA . ARG C 1 181 ? 98.388 -12.457 195.903 1.00 16.32 ? 181 ARG C CA 1 -ATOM 4099 C C . ARG C 1 181 ? 97.303 -11.515 196.438 1.00 15.33 ? 181 ARG C C 1 -ATOM 4100 O O . ARG C 1 181 ? 97.610 -10.443 196.937 1.00 17.88 ? 181 ARG C O 1 -ATOM 4101 C CB . ARG C 1 181 ? 99.015 -13.225 197.074 1.00 17.27 ? 181 ARG C CB 1 -ATOM 4102 C CG . ARG C 1 181 ? 99.126 -14.742 196.920 1.00 16.72 ? 181 ARG C CG 1 -ATOM 4103 C CD . ARG C 1 181 ? 99.903 -15.160 195.674 1.00 20.28 ? 181 ARG C CD 1 -ATOM 4104 N NE . ARG C 1 181 ? 101.322 -15.417 195.921 1.00 18.52 ? 181 ARG C NE 1 -ATOM 4105 C CZ . ARG C 1 181 ? 101.986 -16.480 195.472 1.00 24.59 ? 181 ARG C CZ 1 -ATOM 4106 N NH1 . ARG C 1 181 ? 101.366 -17.404 194.753 1.00 31.51 ? 181 ARG C NH1 1 -ATOM 4107 N NH2 . ARG C 1 181 ? 103.280 -16.615 195.728 1.00 26.47 ? 181 ARG C NH2 1 -ATOM 4108 N N . VAL C 1 182 ? 96.038 -11.894 196.315 1.00 18.72 ? 182 VAL C N 1 -ATOM 4109 C CA . VAL C 1 182 ? 94.951 -11.064 196.829 1.00 11.91 ? 182 VAL C CA 1 -ATOM 4110 C C . VAL C 1 182 ? 94.804 -11.380 198.314 1.00 14.99 ? 182 VAL C C 1 -ATOM 4111 O O . VAL C 1 182 ? 94.688 -12.530 198.699 1.00 17.18 ? 182 VAL C O 1 -ATOM 4112 C CB . VAL C 1 182 ? 93.617 -11.376 196.118 1.00 9.02 ? 182 VAL C CB 1 -ATOM 4113 C CG1 . VAL C 1 182 ? 92.444 -10.885 196.960 1.00 2.15 ? 182 VAL C CG1 1 -ATOM 4114 C CG2 . VAL C 1 182 ? 93.601 -10.731 194.742 1.00 5.14 ? 182 VAL C CG2 1 -ATOM 4115 N N . THR C 1 183 ? 94.822 -10.360 199.153 1.00 21.52 ? 183 THR C N 1 -ATOM 4116 C CA . THR C 1 183 ? 94.688 -10.590 200.580 1.00 23.68 ? 183 THR C CA 1 -ATOM 4117 C C . THR C 1 183 ? 93.529 -9.771 201.103 1.00 24.73 ? 183 THR C C 1 -ATOM 4118 O O . THR C 1 183 ? 92.997 -8.898 200.401 1.00 30.47 ? 183 THR C O 1 -ATOM 4119 C CB . THR C 1 183 ? 95.964 -10.187 201.339 1.00 23.09 ? 183 THR C CB 1 -ATOM 4120 O OG1 . THR C 1 183 ? 96.074 -8.760 201.364 1.00 27.13 ? 183 THR C OG1 1 -ATOM 4121 C CG2 . THR C 1 183 ? 97.197 -10.767 200.652 1.00 23.20 ? 183 THR C CG2 1 -ATOM 4122 N N . SER C 1 184 ? 93.130 -10.062 202.335 1.00 21.70 ? 184 SER C N 1 -ATOM 4123 C CA . SER C 1 184 ? 92.034 -9.347 202.967 1.00 23.23 ? 184 SER C CA 1 -ATOM 4124 C C . SER C 1 184 ? 92.622 -8.504 204.095 1.00 22.16 ? 184 SER C C 1 -ATOM 4125 O O . SER C 1 184 ? 91.900 -7.807 204.807 1.00 26.50 ? 184 SER C O 1 -ATOM 4126 C CB . SER C 1 184 ? 91.016 -10.335 203.528 1.00 22.68 ? 184 SER C CB 1 -ATOM 4127 O OG . SER C 1 184 ? 91.584 -11.117 204.553 1.00 30.12 ? 184 SER C OG 1 -ATOM 4128 N N . SER C 1 185 ? 93.947 -8.567 204.232 1.00 19.49 ? 185 SER C N 1 -ATOM 4129 C CA . SER C 1 185 ? 94.666 -7.814 205.251 1.00 18.49 ? 185 SER C CA 1 -ATOM 4130 C C . SER C 1 185 ? 96.149 -7.540 204.957 1.00 21.80 ? 185 SER C C 1 -ATOM 4131 O O . SER C 1 185 ? 96.730 -8.083 204.005 1.00 23.00 ? 185 SER C O 1 -ATOM 4132 C CB . SER C 1 185 ? 94.539 -8.523 206.592 1.00 10.28 ? 185 SER C CB 1 -ATOM 4133 O OG . SER C 1 185 ? 95.687 -9.294 206.885 1.00 13.05 ? 185 SER C OG 1 -ATOM 4134 N N . ILE C 1 186 ? 96.754 -6.682 205.785 1.00 23.44 ? 186 ILE C N 1 -ATOM 4135 C CA . ILE C 1 186 ? 98.167 -6.336 205.638 1.00 22.45 ? 186 ILE C CA 1 -ATOM 4136 C C . ILE C 1 186 ? 98.919 -6.644 206.909 1.00 26.40 ? 186 ILE C C 1 -ATOM 4137 O O . ILE C 1 186 ? 98.604 -6.151 207.980 1.00 32.23 ? 186 ILE C O 1 -ATOM 4138 C CB . ILE C 1 186 ? 98.346 -4.821 205.322 1.00 20.57 ? 186 ILE C CB 1 -ATOM 4139 C CG1 . ILE C 1 186 ? 97.792 -4.570 203.920 1.00 27.24 ? 186 ILE C CG1 1 -ATOM 4140 C CG2 . ILE C 1 186 ? 99.827 -4.392 205.420 1.00 18.00 ? 186 ILE C CG2 1 -ATOM 4141 C CD1 . ILE C 1 186 ? 98.115 -3.210 203.368 1.00 29.61 ? 186 ILE C CD1 1 -ATOM 4142 N N . PRO C 1 187 ? 99.987 -7.412 206.796 1.00 27.63 ? 187 PRO C N 1 -ATOM 4143 C CA . PRO C 1 187 ? 100.723 -7.750 208.008 1.00 28.32 ? 187 PRO C CA 1 -ATOM 4144 C C . PRO C 1 187 ? 101.524 -6.463 208.359 1.00 35.76 ? 187 PRO C C 1 -ATOM 4145 O O . PRO C 1 187 ? 102.641 -6.298 207.898 1.00 43.10 ? 187 PRO C O 1 -ATOM 4146 C CB . PRO C 1 187 ? 101.585 -8.932 207.549 1.00 22.79 ? 187 PRO C CB 1 -ATOM 4147 C CG . PRO C 1 187 ? 101.758 -8.717 205.966 1.00 27.78 ? 187 PRO C CG 1 -ATOM 4148 C CD . PRO C 1 187 ? 100.626 -7.844 205.529 1.00 28.92 ? 187 PRO C CD 1 -ATOM 4149 N N . SER C 1 188 ? 100.964 -5.531 209.149 1.00 41.58 ? 188 SER C N 1 -ATOM 4150 C CA . SER C 1 188 ? 101.656 -4.215 209.491 1.00 45.44 ? 188 SER C CA 1 -ATOM 4151 C C . SER C 1 188 ? 102.924 -4.287 210.450 1.00 45.53 ? 188 SER C C 1 -ATOM 4152 O O . SER C 1 188 ? 103.932 -3.575 210.214 1.00 41.95 ? 188 SER C O 1 -ATOM 4153 C CB . SER C 1 188 ? 100.633 -3.205 210.125 1.00 40.90 ? 188 SER C CB 1 -ATOM 4154 O OG . SER C 1 188 ? 99.566 -2.772 209.281 1.00 49.73 ? 188 SER C OG 1 -ATOM 4155 N N . SER C 1 189 ? 102.819 -5.057 211.564 1.00 47.39 ? 189 SER C N 1 -ATOM 4156 C CA . SER C 1 189 ? 103.959 -5.260 212.556 1.00 48.74 ? 189 SER C CA 1 -ATOM 4157 C C . SER C 1 189 ? 104.911 -6.382 212.062 1.00 48.00 ? 189 SER C C 1 -ATOM 4158 O O . SER C 1 189 ? 105.352 -7.309 212.813 1.00 47.73 ? 189 SER C O 1 -ATOM 4159 C CB . SER C 1 189 ? 103.497 -5.725 213.970 1.00 49.78 ? 189 SER C CB 1 -ATOM 4160 O OG . SER C 1 189 ? 102.309 -6.458 213.909 1.00 61.79 ? 189 SER C OG 1 -ATOM 4161 N N . VAL C 1 190 ? 105.205 -6.346 210.767 1.00 44.08 ? 190 VAL C N 1 -ATOM 4162 C CA . VAL C 1 190 ? 106.066 -7.369 210.157 1.00 40.44 ? 190 VAL C CA 1 -ATOM 4163 C C . VAL C 1 190 ? 107.099 -6.661 209.315 1.00 33.52 ? 190 VAL C C 1 -ATOM 4164 O O . VAL C 1 190 ? 106.903 -5.510 208.915 1.00 37.44 ? 190 VAL C O 1 -ATOM 4165 C CB . VAL C 1 190 ? 105.268 -8.313 209.224 1.00 49.78 ? 190 VAL C CB 1 -ATOM 4166 C CG1 . VAL C 1 190 ? 105.990 -9.665 209.082 1.00 55.42 ? 190 VAL C CG1 1 -ATOM 4167 C CG2 . VAL C 1 190 ? 103.851 -8.545 209.796 1.00 64.59 ? 190 VAL C CG2 1 -ATOM 4168 N N . ASP C 1 191 ? 108.193 -7.350 209.024 1.00 23.77 ? 191 ASP C N 1 -ATOM 4169 C CA . ASP C 1 191 ? 109.239 -6.735 208.227 1.00 21.39 ? 191 ASP C CA 1 -ATOM 4170 C C . ASP C 1 191 ? 108.635 -6.138 206.968 1.00 24.94 ? 191 ASP C C 1 -ATOM 4171 O O . ASP C 1 191 ? 107.889 -6.801 206.222 1.00 24.85 ? 191 ASP C O 1 -ATOM 4172 C CB . ASP C 1 191 ? 110.336 -7.737 207.851 1.00 22.12 ? 191 ASP C CB 1 -ATOM 4173 C CG . ASP C 1 191 ? 111.584 -7.055 207.280 1.00 31.85 ? 191 ASP C CG 1 -ATOM 4174 O OD1 . ASP C 1 191 ? 111.586 -6.691 206.079 1.00 29.19 ? 191 ASP C OD1 1 -ATOM 4175 O OD2 . ASP C 1 191 ? 112.568 -6.874 208.032 1.00 36.77 ? 191 ASP C OD2 1 -ATOM 4176 N N . PRO C 1 192 ? 108.975 -4.876 206.698 1.00 19.62 ? 192 PRO C N 1 -ATOM 4177 C CA . PRO C 1 192 ? 108.469 -4.159 205.530 1.00 17.74 ? 192 PRO C CA 1 -ATOM 4178 C C . PRO C 1 192 ? 108.658 -4.958 204.247 1.00 18.35 ? 192 PRO C C 1 -ATOM 4179 O O . PRO C 1 192 ? 107.928 -4.773 203.268 1.00 17.82 ? 192 PRO C O 1 -ATOM 4180 C CB . PRO C 1 192 ? 109.268 -2.856 205.531 1.00 14.55 ? 192 PRO C CB 1 -ATOM 4181 C CG . PRO C 1 192 ? 110.416 -3.104 206.442 1.00 11.87 ? 192 PRO C CG 1 -ATOM 4182 C CD . PRO C 1 192 ? 109.920 -4.056 207.468 1.00 14.80 ? 192 PRO C CD 1 -ATOM 4183 N N . ASN C 1 193 ? 109.637 -5.855 204.258 1.00 15.34 ? 193 ASN C N 1 -ATOM 4184 C CA . ASN C 1 193 ? 109.900 -6.670 203.092 1.00 18.74 ? 193 ASN C CA 1 -ATOM 4185 C C . ASN C 1 193 ? 108.809 -7.694 202.856 1.00 20.61 ? 193 ASN C C 1 -ATOM 4186 O O . ASN C 1 193 ? 108.510 -8.014 201.708 1.00 21.69 ? 193 ASN C O 1 -ATOM 4187 C CB . ASN C 1 193 ? 111.250 -7.350 203.230 1.00 21.21 ? 193 ASN C CB 1 -ATOM 4188 C CG . ASN C 1 193 ? 112.382 -6.381 203.056 1.00 21.88 ? 193 ASN C CG 1 -ATOM 4189 O OD1 . ASN C 1 193 ? 112.376 -5.581 202.124 1.00 21.32 ? 193 ASN C OD1 1 -ATOM 4190 N ND2 . ASN C 1 193 ? 113.357 -6.431 203.956 1.00 26.47 ? 193 ASN C ND2 1 -ATOM 4191 N N . VAL C 1 194 ? 108.208 -8.216 203.924 1.00 18.89 ? 194 VAL C N 1 -ATOM 4192 C CA . VAL C 1 194 ? 107.138 -9.179 203.718 1.00 20.71 ? 194 VAL C CA 1 -ATOM 4193 C C . VAL C 1 194 ? 105.896 -8.400 203.297 1.00 22.03 ? 194 VAL C C 1 -ATOM 4194 O O . VAL C 1 194 ? 105.122 -8.862 202.460 1.00 25.72 ? 194 VAL C O 1 -ATOM 4195 C CB . VAL C 1 194 ? 106.845 -10.056 204.984 1.00 19.61 ? 194 VAL C CB 1 -ATOM 4196 C CG1 . VAL C 1 194 ? 107.911 -9.848 206.025 1.00 17.91 ? 194 VAL C CG1 1 -ATOM 4197 C CG2 . VAL C 1 194 ? 105.456 -9.767 205.527 1.00 17.01 ? 194 VAL C CG2 1 -ATOM 4198 N N . VAL C 1 195 ? 105.711 -7.208 203.857 1.00 16.51 ? 195 VAL C N 1 -ATOM 4199 C CA . VAL C 1 195 ? 104.558 -6.404 203.471 1.00 14.92 ? 195 VAL C CA 1 -ATOM 4200 C C . VAL C 1 195 ? 104.655 -6.082 201.979 1.00 13.99 ? 195 VAL C C 1 -ATOM 4201 O O . VAL C 1 195 ? 103.657 -6.107 201.262 1.00 16.51 ? 195 VAL C O 1 -ATOM 4202 C CB . VAL C 1 195 ? 104.489 -5.070 204.255 1.00 9.81 ? 195 VAL C CB 1 -ATOM 4203 C CG1 . VAL C 1 195 ? 103.527 -4.110 203.578 1.00 6.09 ? 195 VAL C CG1 1 -ATOM 4204 C CG2 . VAL C 1 195 ? 104.024 -5.317 205.654 1.00 11.39 ? 195 VAL C CG2 1 -ATOM 4205 N N . ASN C 1 196 ? 105.862 -5.793 201.512 1.00 11.76 ? 196 ASN C N 1 -ATOM 4206 C CA . ASN C 1 196 ? 106.057 -5.443 200.111 1.00 14.16 ? 196 ASN C CA 1 -ATOM 4207 C C . ASN C 1 196 ? 105.581 -6.510 199.154 1.00 13.86 ? 196 ASN C C 1 -ATOM 4208 O O . ASN C 1 196 ? 105.226 -6.208 198.012 1.00 21.65 ? 196 ASN C O 1 -ATOM 4209 C CB . ASN C 1 196 ? 107.527 -5.149 199.830 1.00 12.52 ? 196 ASN C CB 1 -ATOM 4210 C CG . ASN C 1 196 ? 107.936 -3.774 200.285 1.00 16.62 ? 196 ASN C CG 1 -ATOM 4211 O OD1 . ASN C 1 196 ? 109.119 -3.487 200.398 1.00 23.85 ? 196 ASN C OD1 1 -ATOM 4212 N ND2 . ASN C 1 196 ? 106.955 -2.909 200.551 1.00 17.32 ? 196 ASN C ND2 1 -ATOM 4213 N N . THR C 1 197 ? 105.574 -7.755 199.613 1.00 13.42 ? 197 THR C N 1 -ATOM 4214 C CA . THR C 1 197 ? 105.159 -8.865 198.772 1.00 10.36 ? 197 THR C CA 1 -ATOM 4215 C C . THR C 1 197 ? 103.680 -8.765 198.407 1.00 16.43 ? 197 THR C C 1 -ATOM 4216 O O . THR C 1 197 ? 103.246 -9.299 197.385 1.00 18.08 ? 197 THR C O 1 -ATOM 4217 C CB . THR C 1 197 ? 105.430 -10.207 199.474 1.00 9.04 ? 197 THR C CB 1 -ATOM 4218 O OG1 . THR C 1 197 ? 104.440 -10.429 200.484 1.00 20.29 ? 197 THR C OG1 1 -ATOM 4219 C CG2 . THR C 1 197 ? 106.796 -10.195 200.135 1.00 8.03 ? 197 THR C CG2 1 -ATOM 4220 N N . ILE C 1 198 ? 102.910 -8.064 199.238 1.00 19.71 ? 198 ILE C N 1 -ATOM 4221 C CA . ILE C 1 198 ? 101.473 -7.900 199.007 1.00 19.41 ? 198 ILE C CA 1 -ATOM 4222 C C . ILE C 1 198 ? 101.067 -6.483 198.648 1.00 21.85 ? 198 ILE C C 1 -ATOM 4223 O O . ILE C 1 198 ? 100.017 -6.279 198.049 1.00 27.93 ? 198 ILE C O 1 -ATOM 4224 C CB . ILE C 1 198 ? 100.634 -8.314 200.265 1.00 18.11 ? 198 ILE C CB 1 -ATOM 4225 C CG1 . ILE C 1 198 ? 100.794 -7.298 201.415 1.00 2.35 ? 198 ILE C CG1 1 -ATOM 4226 C CG2 . ILE C 1 198 ? 101.095 -9.655 200.745 1.00 21.75 ? 198 ILE C CG2 1 -ATOM 4227 C CD1 . ILE C 1 198 ? 99.515 -6.686 201.877 1.00 2.00 ? 198 ILE C CD1 1 -ATOM 4228 N N . LEU C 1 199 ? 101.903 -5.513 199.007 1.00 18.77 ? 199 LEU C N 1 -ATOM 4229 C CA . LEU C 1 199 ? 101.592 -4.108 198.781 1.00 18.43 ? 199 LEU C CA 1 -ATOM 4230 C C . LEU C 1 199 ? 102.348 -3.427 197.649 1.00 22.07 ? 199 LEU C C 1 -ATOM 4231 O O . LEU C 1 199 ? 103.465 -2.941 197.846 1.00 27.74 ? 199 LEU C O 1 -ATOM 4232 C CB . LEU C 1 199 ? 101.829 -3.344 200.082 1.00 16.00 ? 199 LEU C CB 1 -ATOM 4233 C CG . LEU C 1 199 ? 101.383 -1.889 200.195 1.00 14.17 ? 199 LEU C CG 1 -ATOM 4234 C CD1 . LEU C 1 199 ? 99.944 -1.740 199.759 1.00 14.03 ? 199 LEU C CD1 1 -ATOM 4235 C CD2 . LEU C 1 199 ? 101.557 -1.446 201.646 1.00 14.59 ? 199 LEU C CD2 1 -ATOM 4236 N N . PRO C 1 200 ? 101.744 -3.368 196.450 1.00 21.42 ? 200 PRO C N 1 -ATOM 4237 C CA . PRO C 1 200 ? 102.383 -2.731 195.293 1.00 21.67 ? 200 PRO C CA 1 -ATOM 4238 C C . PRO C 1 200 ? 102.871 -1.320 195.611 1.00 20.67 ? 200 PRO C C 1 -ATOM 4239 O O . PRO C 1 200 ? 103.980 -0.938 195.235 1.00 22.21 ? 200 PRO C O 1 -ATOM 4240 C CB . PRO C 1 200 ? 101.287 -2.733 194.230 1.00 15.14 ? 200 PRO C CB 1 -ATOM 4241 C CG . PRO C 1 200 ? 100.426 -3.876 194.600 1.00 13.05 ? 200 PRO C CG 1 -ATOM 4242 C CD . PRO C 1 200 ? 100.417 -3.904 196.104 1.00 18.31 ? 200 PRO C CD 1 -ATOM 4243 N N . ALA C 1 201 ? 102.044 -0.547 196.306 1.00 16.51 ? 201 ALA C N 1 -ATOM 4244 C CA . ALA C 1 201 ? 102.426 0.812 196.661 1.00 15.34 ? 201 ALA C CA 1 -ATOM 4245 C C . ALA C 1 201 ? 101.466 1.458 197.644 1.00 15.16 ? 201 ALA C C 1 -ATOM 4246 O O . ALA C 1 201 ? 100.372 0.957 197.888 1.00 17.24 ? 201 ALA C O 1 -ATOM 4247 C CB . ALA C 1 201 ? 102.532 1.666 195.408 1.00 10.89 ? 201 ALA C CB 1 -ATOM 4248 N N . ARG C 1 202 ? 101.901 2.574 198.214 1.00 17.94 ? 202 ARG C N 1 -ATOM 4249 C CA . ARG C 1 202 ? 101.098 3.340 199.158 1.00 18.74 ? 202 ARG C CA 1 -ATOM 4250 C C . ARG C 1 202 ? 100.921 4.718 198.539 1.00 18.96 ? 202 ARG C C 1 -ATOM 4251 O O . ARG C 1 202 ? 101.840 5.242 197.910 1.00 20.89 ? 202 ARG C O 1 -ATOM 4252 C CB . ARG C 1 202 ? 101.826 3.510 200.494 1.00 14.81 ? 202 ARG C CB 1 -ATOM 4253 C CG . ARG C 1 202 ? 101.664 2.378 201.471 1.00 18.03 ? 202 ARG C CG 1 -ATOM 4254 C CD . ARG C 1 202 ? 102.523 2.615 202.706 1.00 18.53 ? 202 ARG C CD 1 -ATOM 4255 N NE . ARG C 1 202 ? 103.953 2.625 202.401 1.00 20.42 ? 202 ARG C NE 1 -ATOM 4256 C CZ . ARG C 1 202 ? 104.870 3.234 203.151 1.00 24.12 ? 202 ARG C CZ 1 -ATOM 4257 N NH1 . ARG C 1 202 ? 104.507 3.883 204.249 1.00 9.85 ? 202 ARG C NH1 1 -ATOM 4258 N NH2 . ARG C 1 202 ? 106.152 3.194 202.806 1.00 23.33 ? 202 ARG C NH2 1 -ATOM 4259 N N . LEU C 1 203 ? 99.740 5.296 198.693 1.00 17.56 ? 203 LEU C N 1 -ATOM 4260 C CA . LEU C 1 203 ? 99.516 6.634 198.183 1.00 16.95 ? 203 LEU C CA 1 -ATOM 4261 C C . LEU C 1 203 ? 99.759 7.536 199.381 1.00 20.33 ? 203 LEU C C 1 -ATOM 4262 O O . LEU C 1 203 ? 99.227 7.284 200.473 1.00 24.36 ? 203 LEU C O 1 -ATOM 4263 C CB . LEU C 1 203 ? 98.081 6.811 197.704 1.00 17.06 ? 203 LEU C CB 1 -ATOM 4264 C CG . LEU C 1 203 ? 97.744 8.267 197.381 1.00 18.19 ? 203 LEU C CG 1 -ATOM 4265 C CD1 . LEU C 1 203 ? 98.402 8.655 196.070 1.00 19.16 ? 203 LEU C CD1 1 -ATOM 4266 C CD2 . LEU C 1 203 ? 96.244 8.449 197.298 1.00 19.12 ? 203 LEU C CD2 1 -ATOM 4267 N N . ALA C 1 204 ? 100.582 8.562 199.200 1.00 14.54 ? 204 ALA C N 1 -ATOM 4268 C CA . ALA C 1 204 ? 100.860 9.484 200.292 1.00 14.60 ? 204 ALA C CA 1 -ATOM 4269 C C . ALA C 1 204 ? 100.198 10.802 199.958 1.00 18.24 ? 204 ALA C C 1 -ATOM 4270 O O . ALA C 1 204 ? 100.486 11.405 198.922 1.00 25.43 ? 204 ALA C O 1 -ATOM 4271 C CB . ALA C 1 204 ? 102.346 9.673 200.459 1.00 10.75 ? 204 ALA C CB 1 -ATOM 4272 N N . VAL C 1 205 ? 99.291 11.238 200.821 1.00 17.48 ? 205 VAL C N 1 -ATOM 4273 C CA . VAL C 1 205 ? 98.595 12.492 200.596 1.00 18.53 ? 205 VAL C CA 1 -ATOM 4274 C C . VAL C 1 205 ? 98.966 13.452 201.705 1.00 20.75 ? 205 VAL C C 1 -ATOM 4275 O O . VAL C 1 205 ? 98.889 13.108 202.884 1.00 24.05 ? 205 VAL C O 1 -ATOM 4276 C CB . VAL C 1 205 ? 97.075 12.289 200.574 1.00 15.00 ? 205 VAL C CB 1 -ATOM 4277 C CG1 . VAL C 1 205 ? 96.381 13.611 200.325 1.00 15.59 ? 205 VAL C CG1 1 -ATOM 4278 C CG2 . VAL C 1 205 ? 96.710 11.295 199.487 1.00 17.67 ? 205 VAL C CG2 1 -ATOM 4279 N N . ARG C 1 206 ? 99.383 14.654 201.327 1.00 18.25 ? 206 ARG C N 1 -ATOM 4280 C CA . ARG C 1 206 ? 99.781 15.642 202.314 1.00 20.45 ? 206 ARG C CA 1 -ATOM 4281 C C . ARG C 1 206 ? 99.218 17.022 202.041 1.00 21.63 ? 206 ARG C C 1 -ATOM 4282 O O . ARG C 1 206 ? 98.955 17.390 200.893 1.00 20.31 ? 206 ARG C O 1 -ATOM 4283 C CB . ARG C 1 206 ? 101.303 15.730 202.381 1.00 19.18 ? 206 ARG C CB 1 -ATOM 4284 C CG . ARG C 1 206 ? 101.827 16.075 203.756 1.00 24.10 ? 206 ARG C CG 1 -ATOM 4285 C CD . ARG C 1 206 ? 103.303 16.384 203.698 1.00 22.58 ? 206 ARG C CD 1 -ATOM 4286 N NE . ARG C 1 206 ? 103.552 17.701 203.129 1.00 23.04 ? 206 ARG C NE 1 -ATOM 4287 C CZ . ARG C 1 206 ? 103.623 18.812 203.851 1.00 23.42 ? 206 ARG C CZ 1 -ATOM 4288 N NH1 . ARG C 1 206 ? 103.473 18.747 205.167 1.00 19.56 ? 206 ARG C NH1 1 -ATOM 4289 N NH2 . ARG C 1 206 ? 103.859 19.983 203.263 1.00 23.31 ? 206 ARG C NH2 1 -ATOM 4290 N N . SER C 1 207 ? 99.031 17.784 203.112 1.00 20.03 ? 207 SER C N 1 -ATOM 4291 C CA . SER C 1 207 ? 98.529 19.137 202.986 1.00 19.93 ? 207 SER C CA 1 -ATOM 4292 C C . SER C 1 207 ? 99.719 20.071 203.069 1.00 20.91 ? 207 SER C C 1 -ATOM 4293 O O . SER C 1 207 ? 100.543 19.960 203.978 1.00 24.32 ? 207 SER C O 1 -ATOM 4294 C CB . SER C 1 207 ? 97.566 19.464 204.111 1.00 20.00 ? 207 SER C CB 1 -ATOM 4295 O OG . SER C 1 207 ? 97.363 20.863 204.174 1.00 21.63 ? 207 SER C OG 1 -ATOM 4296 N N . SER C 1 208 ? 99.808 20.998 202.126 1.00 18.97 ? 208 SER C N 1 -ATOM 4297 C CA . SER C 1 208 ? 100.916 21.931 202.112 1.00 18.23 ? 208 SER C CA 1 -ATOM 4298 C C . SER C 1 208 ? 100.903 22.858 203.315 1.00 19.70 ? 208 SER C C 1 -ATOM 4299 O O . SER C 1 208 ? 101.919 23.463 203.633 1.00 25.94 ? 208 SER C O 1 -ATOM 4300 C CB . SER C 1 208 ? 100.891 22.758 200.829 1.00 19.08 ? 208 SER C CB 1 -ATOM 4301 O OG . SER C 1 208 ? 100.078 23.903 200.986 1.00 21.19 ? 208 SER C OG 1 -ATOM 4302 N N . ILE C 1 209 ? 99.763 22.967 203.992 1.00 24.54 ? 209 ILE C N 1 -ATOM 4303 C CA . ILE C 1 209 ? 99.653 23.851 205.155 1.00 28.35 ? 209 ILE C CA 1 -ATOM 4304 C C . ILE C 1 209 ? 98.731 23.328 206.255 1.00 31.17 ? 209 ILE C C 1 -ATOM 4305 O O . ILE C 1 209 ? 97.909 22.439 206.026 1.00 34.82 ? 209 ILE C O 1 -ATOM 4306 C CB . ILE C 1 209 ? 99.125 25.226 204.749 1.00 24.82 ? 209 ILE C CB 1 -ATOM 4307 C CG1 . ILE C 1 209 ? 97.631 25.124 204.462 1.00 29.96 ? 209 ILE C CG1 1 -ATOM 4308 C CG2 . ILE C 1 209 ? 99.844 25.729 203.515 1.00 24.86 ? 209 ILE C CG2 1 -ATOM 4309 C CD1 . ILE C 1 209 ? 97.023 26.429 204.030 1.00 49.54 ? 209 ILE C CD1 1 -ATOM 4310 N N . LYS C 1 210 ? 98.863 23.898 207.450 1.00 30.15 ? 210 LYS C N 1 -ATOM 4311 C CA . LYS C 1 210 ? 98.032 23.499 208.579 1.00 29.89 ? 210 LYS C CA 1 -ATOM 4312 C C . LYS C 1 210 ? 96.921 24.518 208.791 1.00 33.99 ? 210 LYS C C 1 -ATOM 4313 O O . LYS C 1 210 ? 97.189 25.673 209.117 1.00 36.75 ? 210 LYS C O 1 -ATOM 4314 C CB . LYS C 1 210 ? 98.859 23.423 209.856 1.00 20.65 ? 210 LYS C CB 1 -ATOM 4315 C CG . LYS C 1 210 ? 99.994 22.443 209.817 1.00 22.27 ? 210 LYS C CG 1 -ATOM 4316 C CD . LYS C 1 210 ? 100.550 22.217 211.210 1.00 23.76 ? 210 LYS C CD 1 -ATOM 4317 C CE . LYS C 1 210 ? 101.837 21.416 211.165 1.00 28.98 ? 210 LYS C CE 1 -ATOM 4318 N NZ . LYS C 1 210 ? 102.739 21.755 212.297 1.00 36.81 ? 210 LYS C NZ 1 -ATOM 4319 N N . PRO C 1 211 ? 95.656 24.110 208.610 1.00 36.05 ? 211 PRO C N 1 -ATOM 4320 C CA . PRO C 1 211 ? 94.590 25.092 208.821 1.00 34.75 ? 211 PRO C CA 1 -ATOM 4321 C C . PRO C 1 211 ? 94.516 25.324 210.325 1.00 37.95 ? 211 PRO C C 1 -ATOM 4322 O O . PRO C 1 211 ? 95.110 24.563 211.093 1.00 40.83 ? 211 PRO C O 1 -ATOM 4323 C CB . PRO C 1 211 ? 93.337 24.401 208.283 1.00 35.01 ? 211 PRO C CB 1 -ATOM 4324 C CG . PRO C 1 211 ? 93.804 23.114 207.657 1.00 33.94 ? 211 PRO C CG 1 -ATOM 4325 C CD . PRO C 1 211 ? 95.127 22.786 208.254 1.00 34.64 ? 211 PRO C CD 1 -ATOM 4326 N N . THR C 1 212 ? 93.810 26.363 210.757 1.00 37.79 ? 212 THR C N 1 -ATOM 4327 C CA . THR C 1 212 ? 93.705 26.626 212.188 1.00 39.62 ? 212 THR C CA 1 -ATOM 4328 C C . THR C 1 212 ? 92.969 25.468 212.851 1.00 40.22 ? 212 THR C C 1 -ATOM 4329 O O . THR C 1 212 ? 93.129 25.216 214.044 1.00 42.42 ? 212 THR C O 1 -ATOM 4330 C CB . THR C 1 212 ? 92.940 27.913 212.466 1.00 36.33 ? 212 THR C CB 1 -ATOM 4331 O OG1 . THR C 1 212 ? 91.630 27.804 211.900 1.00 48.96 ? 212 THR C OG1 1 -ATOM 4332 C CG2 . THR C 1 212 ? 93.668 29.107 211.856 1.00 29.71 ? 212 THR C CG2 1 -ATOM 4333 N N . VAL C 1 213 ? 92.163 24.765 212.065 1.00 41.91 ? 213 VAL C N 1 -ATOM 4334 C CA . VAL C 1 213 ? 91.413 23.618 212.566 1.00 40.64 ? 213 VAL C CA 1 -ATOM 4335 C C . VAL C 1 213 ? 91.207 22.594 211.445 1.00 37.18 ? 213 VAL C C 1 -ATOM 4336 O O . VAL C 1 213 ? 90.968 22.963 210.291 1.00 35.56 ? 213 VAL C O 1 -ATOM 4337 C CB . VAL C 1 213 ? 90.046 24.055 213.141 1.00 37.36 ? 213 VAL C CB 1 -ATOM 4338 C CG1 . VAL C 1 213 ? 89.290 24.885 212.119 1.00 31.17 ? 213 VAL C CG1 1 -ATOM 4339 C CG2 . VAL C 1 213 ? 89.246 22.831 213.549 1.00 45.49 ? 213 VAL C CG2 1 -ATOM 4340 N N . SER C 1 214 ? 91.310 21.313 211.794 1.00 32.82 ? 214 SER C N 1 -ATOM 4341 C CA . SER C 1 214 ? 91.161 20.230 210.822 1.00 32.05 ? 214 SER C CA 1 -ATOM 4342 C C . SER C 1 214 ? 89.969 20.470 209.903 1.00 29.93 ? 214 SER C C 1 -ATOM 4343 O O . SER C 1 214 ? 88.912 20.906 210.357 1.00 34.08 ? 214 SER C O 1 -ATOM 4344 C CB . SER C 1 214 ? 90.997 18.878 211.543 1.00 32.41 ? 214 SER C CB 1 -ATOM 4345 O OG . SER C 1 214 ? 92.166 18.501 212.267 1.00 24.56 ? 214 SER C OG 1 -ATOM 4346 N N . ASP C 1 215 ? 90.147 20.205 208.612 1.00 27.53 ? 215 ASP C N 1 -ATOM 4347 C CA . ASP C 1 215 ? 89.069 20.383 207.642 1.00 28.01 ? 215 ASP C CA 1 -ATOM 4348 C C . ASP C 1 215 ? 89.168 19.381 206.494 1.00 26.75 ? 215 ASP C C 1 -ATOM 4349 O O . ASP C 1 215 ? 90.090 18.567 206.450 1.00 27.28 ? 215 ASP C O 1 -ATOM 4350 C CB . ASP C 1 215 ? 89.045 21.821 207.102 1.00 31.75 ? 215 ASP C CB 1 -ATOM 4351 C CG . ASP C 1 215 ? 90.238 22.148 206.223 1.00 40.23 ? 215 ASP C CG 1 -ATOM 4352 O OD1 . ASP C 1 215 ? 90.991 21.225 205.851 1.00 50.11 ? 215 ASP C OD1 1 -ATOM 4353 O OD2 . ASP C 1 215 ? 90.421 23.340 205.901 1.00 35.87 ? 215 ASP C OD2 1 -ATOM 4354 N N . THR C 1 216 ? 88.216 19.444 205.566 1.00 26.13 ? 216 THR C N 1 -ATOM 4355 C CA . THR C 1 216 ? 88.173 18.512 204.439 1.00 24.55 ? 216 THR C CA 1 -ATOM 4356 C C . THR C 1 216 ? 87.926 19.241 203.118 1.00 24.85 ? 216 THR C C 1 -ATOM 4357 O O . THR C 1 216 ? 86.801 19.310 202.625 1.00 34.00 ? 216 THR C O 1 -ATOM 4358 C CB . THR C 1 216 ? 87.069 17.470 204.692 1.00 23.53 ? 216 THR C CB 1 -ATOM 4359 O OG1 . THR C 1 216 ? 87.559 16.505 205.628 1.00 33.33 ? 216 THR C OG1 1 -ATOM 4360 C CG2 . THR C 1 216 ? 86.667 16.759 203.407 1.00 33.20 ? 216 THR C CG2 1 -ATOM 4361 N N . PRO C 1 217 ? 88.985 19.793 202.523 1.00 18.94 ? 217 PRO C N 1 -ATOM 4362 C CA . PRO C 1 217 ? 88.865 20.526 201.259 1.00 18.90 ? 217 PRO C CA 1 -ATOM 4363 C C . PRO C 1 217 ? 88.319 19.778 200.049 1.00 22.68 ? 217 PRO C C 1 -ATOM 4364 O O . PRO C 1 217 ? 87.700 20.383 199.175 1.00 27.43 ? 217 PRO C O 1 -ATOM 4365 C CB . PRO C 1 217 ? 90.272 21.044 201.010 1.00 17.04 ? 217 PRO C CB 1 -ATOM 4366 C CG . PRO C 1 217 ? 90.967 20.951 202.319 1.00 19.81 ? 217 PRO C CG 1 -ATOM 4367 C CD . PRO C 1 217 ? 90.368 19.779 203.018 1.00 13.33 ? 217 PRO C CD 1 -ATOM 4368 N N . GLY C 1 218 ? 88.536 18.472 199.978 1.00 22.59 ? 218 GLY C N 1 -ATOM 4369 C CA . GLY C 1 218 ? 88.044 17.752 198.820 1.00 20.72 ? 218 GLY C CA 1 -ATOM 4370 C C . GLY C 1 218 ? 87.954 16.257 198.994 1.00 20.22 ? 218 GLY C C 1 -ATOM 4371 O O . GLY C 1 218 ? 88.074 15.738 200.103 1.00 24.05 ? 218 GLY C O 1 -ATOM 4372 N N . LYS C 1 219 ? 87.752 15.562 197.882 1.00 16.94 ? 219 LYS C N 1 -ATOM 4373 C CA . LYS C 1 219 ? 87.619 14.116 197.901 1.00 15.29 ? 219 LYS C CA 1 -ATOM 4374 C C . LYS C 1 219 ? 88.645 13.445 197.005 1.00 18.84 ? 219 LYS C C 1 -ATOM 4375 O O . LYS C 1 219 ? 89.095 14.018 196.011 1.00 20.24 ? 219 LYS C O 1 -ATOM 4376 C CB . LYS C 1 219 ? 86.213 13.716 197.443 1.00 11.13 ? 219 LYS C CB 1 -ATOM 4377 C CG . LYS C 1 219 ? 85.091 14.312 198.276 1.00 11.12 ? 219 LYS C CG 1 -ATOM 4378 C CD . LYS C 1 219 ? 85.009 13.642 199.638 1.00 15.01 ? 219 LYS C CD 1 -ATOM 4379 C CE . LYS C 1 219 ? 83.793 14.103 200.429 1.00 14.79 ? 219 LYS C CE 1 -ATOM 4380 N NZ . LYS C 1 219 ? 84.211 14.808 201.669 1.00 26.26 ? 219 LYS C NZ 1 -ATOM 4381 N N . LEU C 1 220 ? 89.005 12.220 197.368 1.00 20.15 ? 220 LEU C N 1 -ATOM 4382 C CA . LEU C 1 220 ? 89.958 11.438 196.601 1.00 17.90 ? 220 LEU C CA 1 -ATOM 4383 C C . LEU C 1 220 ? 89.239 10.213 196.064 1.00 20.39 ? 220 LEU C C 1 -ATOM 4384 O O . LEU C 1 220 ? 88.709 9.407 196.826 1.00 21.87 ? 220 LEU C O 1 -ATOM 4385 C CB . LEU C 1 220 ? 91.122 11.007 197.488 1.00 16.26 ? 220 LEU C CB 1 -ATOM 4386 C CG . LEU C 1 220 ? 91.948 12.159 198.058 1.00 14.38 ? 220 LEU C CG 1 -ATOM 4387 C CD1 . LEU C 1 220 ? 92.981 11.614 199.026 1.00 10.41 ? 220 LEU C CD1 1 -ATOM 4388 C CD2 . LEU C 1 220 ? 92.614 12.927 196.920 1.00 10.72 ? 220 LEU C CD2 1 -ATOM 4389 N N . TYR C 1 221 ? 89.203 10.097 194.744 1.00 20.58 ? 221 TYR C N 1 -ATOM 4390 C CA . TYR C 1 221 ? 88.559 8.971 194.086 1.00 21.26 ? 221 TYR C CA 1 -ATOM 4391 C C . TYR C 1 221 ? 89.636 8.237 193.319 1.00 22.38 ? 221 TYR C C 1 -ATOM 4392 O O . TYR C 1 221 ? 90.508 8.852 192.713 1.00 23.48 ? 221 TYR C O 1 -ATOM 4393 C CB . TYR C 1 221 ? 87.495 9.448 193.096 1.00 21.30 ? 221 TYR C CB 1 -ATOM 4394 C CG . TYR C 1 221 ? 86.160 9.766 193.717 1.00 25.08 ? 221 TYR C CG 1 -ATOM 4395 C CD1 . TYR C 1 221 ? 85.899 11.032 194.242 1.00 27.76 ? 221 TYR C CD1 1 -ATOM 4396 C CD2 . TYR C 1 221 ? 85.148 8.807 193.769 1.00 24.06 ? 221 TYR C CD2 1 -ATOM 4397 C CE1 . TYR C 1 221 ? 84.662 11.335 194.804 1.00 29.84 ? 221 TYR C CE1 1 -ATOM 4398 C CE2 . TYR C 1 221 ? 83.908 9.099 194.329 1.00 22.17 ? 221 TYR C CE2 1 -ATOM 4399 C CZ . TYR C 1 221 ? 83.674 10.363 194.844 1.00 26.88 ? 221 TYR C CZ 1 -ATOM 4400 O OH . TYR C 1 221 ? 82.455 10.658 195.400 1.00 30.72 ? 221 TYR C OH 1 -ATOM 4401 N N . VAL C 1 222 ? 89.568 6.919 193.336 1.00 23.99 ? 222 VAL C N 1 -ATOM 4402 C CA . VAL C 1 222 ? 90.543 6.115 192.635 1.00 22.04 ? 222 VAL C CA 1 -ATOM 4403 C C . VAL C 1 222 ? 89.967 5.576 191.347 1.00 20.84 ? 222 VAL C C 1 -ATOM 4404 O O . VAL C 1 222 ? 88.837 5.102 191.316 1.00 25.54 ? 222 VAL C O 1 -ATOM 4405 C CB . VAL C 1 222 ? 90.964 4.906 193.470 1.00 33.02 ? 222 VAL C CB 1 -ATOM 4406 C CG1 . VAL C 1 222 ? 91.823 3.963 192.621 1.00 48.38 ? 222 VAL C CG1 1 -ATOM 4407 C CG2 . VAL C 1 222 ? 91.709 5.364 194.717 1.00 46.48 ? 222 VAL C CG2 1 -ATOM 4408 N N . ILE C 1 223 ? 90.745 5.656 190.279 1.00 18.70 ? 223 ILE C N 1 -ATOM 4409 C CA . ILE C 1 223 ? 90.323 5.103 189.008 1.00 16.81 ? 223 ILE C CA 1 -ATOM 4410 C C . ILE C 1 223 ? 91.279 3.931 188.831 1.00 18.11 ? 223 ILE C C 1 -ATOM 4411 O O . ILE C 1 223 ? 92.374 4.086 188.298 1.00 16.23 ? 223 ILE C O 1 -ATOM 4412 C CB . ILE C 1 223 ? 90.493 6.108 187.860 1.00 17.82 ? 223 ILE C CB 1 -ATOM 4413 C CG1 . ILE C 1 223 ? 89.680 7.368 188.152 1.00 20.13 ? 223 ILE C CG1 1 -ATOM 4414 C CG2 . ILE C 1 223 ? 90.016 5.491 186.553 1.00 13.18 ? 223 ILE C CG2 1 -ATOM 4415 C CD1 . ILE C 1 223 ? 89.646 8.356 186.997 1.00 25.07 ? 223 ILE C CD1 1 -ATOM 4416 N N . ALA C 1 224 ? 90.857 2.767 189.321 1.00 21.98 ? 224 ALA C N 1 -ATOM 4417 C CA . ALA C 1 224 ? 91.640 1.535 189.268 1.00 19.21 ? 224 ALA C CA 1 -ATOM 4418 C C . ALA C 1 224 ? 91.349 0.671 188.026 1.00 20.00 ? 224 ALA C C 1 -ATOM 4419 O O . ALA C 1 224 ? 90.262 0.709 187.457 1.00 18.01 ? 224 ALA C O 1 -ATOM 4420 C CB . ALA C 1 224 ? 91.388 0.724 190.547 1.00 2.00 ? 224 ALA C CB 1 -ATOM 4421 N N . SER C 1 225 ? 92.352 -0.087 187.599 1.00 25.16 ? 225 SER C N 1 -ATOM 4422 C CA . SER C 1 225 ? 92.235 -1.004 186.459 1.00 23.02 ? 225 SER C CA 1 -ATOM 4423 C C . SER C 1 225 ? 93.131 -2.159 186.842 1.00 23.89 ? 225 SER C C 1 -ATOM 4424 O O . SER C 1 225 ? 94.312 -1.970 187.109 1.00 26.86 ? 225 SER C O 1 -ATOM 4425 C CB . SER C 1 225 ? 92.769 -0.385 185.175 1.00 20.19 ? 225 SER C CB 1 -ATOM 4426 O OG . SER C 1 225 ? 91.717 0.091 184.374 1.00 27.67 ? 225 SER C OG 1 -ATOM 4427 N N . MET C 1 226 ? 92.585 -3.358 186.885 1.00 24.48 ? 226 MET C N 1 -ATOM 4428 C CA . MET C 1 226 ? 93.403 -4.482 187.274 1.00 22.52 ? 226 MET C CA 1 -ATOM 4429 C C . MET C 1 226 ? 92.954 -5.745 186.593 1.00 19.93 ? 226 MET C C 1 -ATOM 4430 O O . MET C 1 226 ? 91.904 -5.786 185.956 1.00 22.90 ? 226 MET C O 1 -ATOM 4431 C CB . MET C 1 226 ? 93.325 -4.675 188.780 1.00 22.79 ? 226 MET C CB 1 -ATOM 4432 C CG . MET C 1 226 ? 91.964 -5.150 189.249 1.00 21.08 ? 226 MET C CG 1 -ATOM 4433 S SD . MET C 1 226 ? 91.794 -5.028 191.024 1.00 29.24 ? 226 MET C SD 1 -ATOM 4434 C CE . MET C 1 226 ? 91.965 -3.262 191.249 1.00 31.02 ? 226 MET C CE 1 -ATOM 4435 N N . VAL C 1 227 ? 93.768 -6.778 186.728 1.00 16.10 ? 227 VAL C N 1 -ATOM 4436 C CA . VAL C 1 227 ? 93.445 -8.065 186.158 1.00 16.70 ? 227 VAL C CA 1 -ATOM 4437 C C . VAL C 1 227 ? 93.444 -9.057 187.305 1.00 17.62 ? 227 VAL C C 1 -ATOM 4438 O O . VAL C 1 227 ? 94.379 -9.097 188.112 1.00 15.02 ? 227 VAL C O 1 -ATOM 4439 C CB . VAL C 1 227 ? 94.480 -8.492 185.125 1.00 15.45 ? 227 VAL C CB 1 -ATOM 4440 C CG1 . VAL C 1 227 ? 94.078 -9.816 184.508 1.00 12.71 ? 227 VAL C CG1 1 -ATOM 4441 C CG2 . VAL C 1 227 ? 94.604 -7.428 184.078 1.00 13.65 ? 227 VAL C CG2 1 -ATOM 4442 N N . LEU C 1 228 ? 92.377 -9.838 187.391 1.00 15.32 ? 228 LEU C N 1 -ATOM 4443 C CA . LEU C 1 228 ? 92.256 -10.833 188.437 1.00 18.17 ? 228 LEU C CA 1 -ATOM 4444 C C . LEU C 1 228 ? 92.588 -12.174 187.808 1.00 21.18 ? 228 LEU C C 1 -ATOM 4445 O O . LEU C 1 228 ? 92.348 -12.378 186.619 1.00 22.10 ? 228 LEU C O 1 -ATOM 4446 C CB . LEU C 1 228 ? 90.837 -10.818 188.993 1.00 14.27 ? 228 LEU C CB 1 -ATOM 4447 C CG . LEU C 1 228 ? 90.461 -9.445 189.555 1.00 15.25 ? 228 LEU C CG 1 -ATOM 4448 C CD1 . LEU C 1 228 ? 89.023 -9.447 190.019 1.00 15.24 ? 228 LEU C CD1 1 -ATOM 4449 C CD2 . LEU C 1 228 ? 91.393 -9.099 190.705 1.00 13.16 ? 228 LEU C CD2 1 -ATOM 4450 N N . ARG C 1 229 ? 93.158 -13.083 188.587 1.00 21.36 ? 229 ARG C N 1 -ATOM 4451 C CA . ARG C 1 229 ? 93.512 -14.371 188.027 1.00 23.46 ? 229 ARG C CA 1 -ATOM 4452 C C . ARG C 1 229 ? 93.450 -15.509 189.033 1.00 22.03 ? 229 ARG C C 1 -ATOM 4453 O O . ARG C 1 229 ? 93.774 -15.335 190.207 1.00 18.87 ? 229 ARG C O 1 -ATOM 4454 C CB . ARG C 1 229 ? 94.906 -14.291 187.408 1.00 26.06 ? 229 ARG C CB 1 -ATOM 4455 C CG . ARG C 1 229 ? 95.544 -15.637 187.163 1.00 40.76 ? 229 ARG C CG 1 -ATOM 4456 C CD . ARG C 1 229 ? 96.895 -15.487 186.524 1.00 48.63 ? 229 ARG C CD 1 -ATOM 4457 N NE . ARG C 1 229 ? 96.773 -15.031 185.148 1.00 59.56 ? 229 ARG C NE 1 -ATOM 4458 C CZ . ARG C 1 229 ? 97.556 -15.446 184.161 1.00 66.90 ? 229 ARG C CZ 1 -ATOM 4459 N NH1 . ARG C 1 229 ? 98.524 -16.320 184.409 1.00 67.44 ? 229 ARG C NH1 1 -ATOM 4460 N NH2 . ARG C 1 229 ? 97.384 -14.973 182.934 1.00 70.93 ? 229 ARG C NH2 1 -ATOM 4461 N N . ASP C 1 230 ? 93.027 -16.675 188.548 1.00 20.35 ? 230 ASP C N 1 -ATOM 4462 C CA . ASP C 1 230 ? 92.913 -17.879 189.358 1.00 17.37 ? 230 ASP C CA 1 -ATOM 4463 C C . ASP C 1 230 ? 91.874 -17.749 190.453 1.00 19.34 ? 230 ASP C C 1 -ATOM 4464 O O . ASP C 1 230 ? 92.168 -17.290 191.560 1.00 21.64 ? 230 ASP C O 1 -ATOM 4465 C CB . ASP C 1 230 ? 94.265 -18.239 189.964 1.00 16.83 ? 230 ASP C CB 1 -ATOM 4466 C CG . ASP C 1 230 ? 95.273 -18.637 188.913 1.00 22.97 ? 230 ASP C CG 1 -ATOM 4467 O OD1 . ASP C 1 230 ? 94.877 -19.292 187.927 1.00 24.30 ? 230 ASP C OD1 1 -ATOM 4468 O OD2 . ASP C 1 230 ? 96.460 -18.292 189.066 1.00 29.73 ? 230 ASP C OD2 1 -ATOM 4469 N N . PRO C 1 231 ? 90.631 -18.144 190.145 1.00 18.17 ? 231 PRO C N 1 -ATOM 4470 C CA . PRO C 1 231 ? 89.480 -18.109 191.049 1.00 13.85 ? 231 PRO C CA 1 -ATOM 4471 C C . PRO C 1 231 ? 89.717 -18.812 192.375 1.00 12.58 ? 231 PRO C C 1 -ATOM 4472 O O . PRO C 1 231 ? 90.621 -19.632 192.513 1.00 18.81 ? 231 PRO C O 1 -ATOM 4473 C CB . PRO C 1 231 ? 88.383 -18.801 190.252 1.00 13.31 ? 231 PRO C CB 1 -ATOM 4474 C CG . PRO C 1 231 ? 88.764 -18.588 188.839 1.00 15.41 ? 231 PRO C CG 1 -ATOM 4475 C CD . PRO C 1 231 ? 90.255 -18.646 188.813 1.00 17.56 ? 231 PRO C CD 1 -ATOM 4476 N N . VAL C 1 232 ? 88.886 -18.480 193.350 1.00 12.74 ? 232 VAL C N 1 -ATOM 4477 C CA . VAL C 1 232 ? 88.955 -19.087 194.669 1.00 15.35 ? 232 VAL C CA 1 -ATOM 4478 C C . VAL C 1 232 ? 87.651 -18.772 195.395 1.00 18.50 ? 232 VAL C C 1 -ATOM 4479 O O . VAL C 1 232 ? 87.088 -17.690 195.220 1.00 20.62 ? 232 VAL C O 1 -ATOM 4480 C CB . VAL C 1 232 ? 90.162 -18.540 195.487 1.00 10.47 ? 232 VAL C CB 1 -ATOM 4481 C CG1 . VAL C 1 232 ? 90.060 -17.037 195.639 1.00 10.75 ? 232 VAL C CG1 1 -ATOM 4482 C CG2 . VAL C 1 232 ? 90.209 -19.203 196.858 1.00 6.77 ? 232 VAL C CG2 1 -ATOM 4483 N N . ASP C 1 233 ? 87.146 -19.723 196.175 1.00 20.28 ? 233 ASP C N 1 -ATOM 4484 C CA . ASP C 1 233 ? 85.923 -19.477 196.927 1.00 26.37 ? 233 ASP C CA 1 -ATOM 4485 C C . ASP C 1 233 ? 86.210 -18.237 197.778 1.00 26.89 ? 233 ASP C C 1 -ATOM 4486 O O . ASP C 1 233 ? 87.202 -18.188 198.509 1.00 24.68 ? 233 ASP C O 1 -ATOM 4487 C CB . ASP C 1 233 ? 85.595 -20.673 197.820 1.00 31.76 ? 233 ASP C CB 1 -ATOM 4488 C CG . ASP C 1 233 ? 84.239 -20.552 198.476 1.00 37.07 ? 233 ASP C CG 1 -ATOM 4489 O OD1 . ASP C 1 233 ? 84.077 -19.679 199.354 1.00 41.05 ? 233 ASP C OD1 1 -ATOM 4490 O OD2 . ASP C 1 233 ? 83.335 -21.333 198.115 1.00 44.16 ? 233 ASP C OD2 1 -ATOM 4491 N N . PRO C 1 234 ? 85.339 -17.220 197.699 1.00 27.27 ? 234 PRO C N 1 -ATOM 4492 C CA . PRO C 1 234 ? 85.524 -15.980 198.461 1.00 23.32 ? 234 PRO C CA 1 -ATOM 4493 C C . PRO C 1 234 ? 85.737 -16.193 199.946 1.00 22.26 ? 234 PRO C C 1 -ATOM 4494 O O . PRO C 1 234 ? 86.568 -15.531 200.559 1.00 22.05 ? 234 PRO C O 1 -ATOM 4495 C CB . PRO C 1 234 ? 84.250 -15.190 198.184 1.00 22.04 ? 234 PRO C CB 1 -ATOM 4496 C CG . PRO C 1 234 ? 83.720 -15.754 196.915 1.00 22.60 ? 234 PRO C CG 1 -ATOM 4497 C CD . PRO C 1 234 ? 84.098 -17.199 196.907 1.00 25.07 ? 234 PRO C CD 1 -ATOM 4498 N N . THR C 1 235 ? 84.988 -17.124 200.520 1.00 21.96 ? 235 THR C N 1 -ATOM 4499 C CA . THR C 1 235 ? 85.085 -17.397 201.944 1.00 24.43 ? 235 THR C CA 1 -ATOM 4500 C C . THR C 1 235 ? 86.442 -17.938 202.370 1.00 24.71 ? 235 THR C C 1 -ATOM 4501 O O . THR C 1 235 ? 86.768 -17.919 203.553 1.00 26.73 ? 235 THR C O 1 -ATOM 4502 C CB . THR C 1 235 ? 83.981 -18.376 202.399 1.00 24.76 ? 235 THR C CB 1 -ATOM 4503 O OG1 . THR C 1 235 ? 84.299 -19.700 201.960 1.00 35.61 ? 235 THR C OG1 1 -ATOM 4504 C CG2 . THR C 1 235 ? 82.642 -17.971 201.811 1.00 23.45 ? 235 THR C CG2 1 -ATOM 4505 N N . LEU C 1 236 ? 87.235 -18.417 201.415 1.00 24.57 ? 236 LEU C N 1 -ATOM 4506 C CA . LEU C 1 236 ? 88.562 -18.951 201.731 1.00 25.04 ? 236 LEU C CA 1 -ATOM 4507 C C . LEU C 1 236 ? 89.618 -17.865 201.589 1.00 22.96 ? 236 LEU C C 1 -ATOM 4508 O O . LEU C 1 236 ? 90.658 -17.896 202.243 1.00 24.72 ? 236 LEU C O 1 -ATOM 4509 C CB . LEU C 1 236 ? 88.922 -20.095 200.784 1.00 25.73 ? 236 LEU C CB 1 -ATOM 4510 C CG . LEU C 1 236 ? 87.940 -21.254 200.624 1.00 26.01 ? 236 LEU C CG 1 -ATOM 4511 C CD1 . LEU C 1 236 ? 88.402 -22.141 199.480 1.00 22.06 ? 236 LEU C CD1 1 -ATOM 4512 C CD2 . LEU C 1 236 ? 87.860 -22.044 201.920 1.00 28.82 ? 236 LEU C CD2 1 -ATOM 4513 N N . ASN C 1 237 ? 89.330 -16.902 200.726 1.00 23.29 ? 237 ASN C N 1 -ATOM 4514 C CA . ASN C 1 237 ? 90.244 -15.810 200.439 1.00 22.45 ? 237 ASN C CA 1 -ATOM 4515 C C . ASN C 1 237 ? 90.543 -14.863 201.590 1.00 24.09 ? 237 ASN C C 1 -ATOM 4516 O O . ASN C 1 237 ? 89.666 -14.148 202.082 1.00 24.73 ? 237 ASN C O 1 -ATOM 4517 C CB . ASN C 1 237 ? 89.726 -15.010 199.245 1.00 20.60 ? 237 ASN C CB 1 -ATOM 4518 C CG . ASN C 1 237 ? 90.815 -14.232 198.565 1.00 20.92 ? 237 ASN C CG 1 -ATOM 4519 O OD1 . ASN C 1 237 ? 91.762 -13.798 199.211 1.00 23.93 ? 237 ASN C OD1 1 -ATOM 4520 N ND2 . ASN C 1 237 ? 90.693 -14.048 197.256 1.00 22.95 ? 237 ASN C ND2 1 -ATOM 4521 N N . THR C 1 238 ? 91.804 -14.863 202.008 1.00 28.00 ? 238 THR C N 1 -ATOM 4522 C CA . THR C 1 238 ? 92.267 -13.996 203.086 1.00 28.10 ? 238 THR C CA 1 -ATOM 4523 C C . THR C 1 238 ? 93.684 -13.504 202.743 1.00 31.43 ? 238 THR C C 1 -ATOM 4524 O O . THR C 1 238 ? 94.205 -13.900 201.667 1.00 21.48 ? 238 THR C O 1 -ATOM 4525 C CB . THR C 1 238 ? 92.274 -14.742 204.461 1.00 20.68 ? 238 THR C CB 1 -ATOM 4526 O OG1 . THR C 1 238 ? 93.484 -15.496 204.605 1.00 22.06 ? 238 THR C OG1 1 -ATOM 4527 C CG2 . THR C 1 238 ? 91.102 -15.691 204.557 1.00 16.83 ? 238 THR C CG2 1 -ATOM 4528 O OXT . THR C 1 238 ? 94.250 -12.722 203.542 1.00 31.02 ? 238 THR C OXT 1 -HETATM 4529 CA CA . CA D 2 . ? 118.029 -23.059 198.522 1.00 18.47 ? 1002 CA A CA 1 -HETATM 4530 CA CA . CA E 2 . ? 94.161 -14.768 199.313 1.00 17.10 ? 1003 CA B CA 1 -HETATM 4531 CA CA . CA F 2 . ? 113.458 1.706 200.156 1.00 21.86 ? 1001 CA C CA 1 -HETATM 4532 O O . HOH G 3 . ? 139.796 -27.325 200.825 1.00 15.07 ? 1003 HOH A O 1 -HETATM 4533 O O . HOH G 3 . ? 126.815 -3.479 181.133 1.00 24.69 ? 1004 HOH A O 1 -HETATM 4534 O O . HOH G 3 . ? 120.451 -1.341 198.830 1.00 19.16 ? 1005 HOH A O 1 -HETATM 4535 O O . HOH G 3 . ? 112.738 -16.746 199.005 1.00 13.37 ? 1006 HOH A O 1 -HETATM 4536 O O . HOH G 3 . ? 141.271 -14.980 212.008 1.00 42.53 ? 1007 HOH A O 1 -HETATM 4537 O O . HOH G 3 . ? 138.720 -16.853 204.520 1.00 29.85 ? 1008 HOH A O 1 -HETATM 4538 O O . HOH G 3 . ? 123.835 -18.827 204.716 1.00 15.55 ? 1009 HOH A O 1 -HETATM 4539 O O . HOH G 3 . ? 112.119 -6.042 197.421 1.00 11.34 ? 1010 HOH A O 1 -HETATM 4540 O O . HOH G 3 . ? 117.607 -4.459 197.572 1.00 23.07 ? 1011 HOH A O 1 -HETATM 4541 O O . HOH G 3 . ? 129.660 -0.545 184.224 1.00 31.06 ? 1012 HOH A O 1 -HETATM 4542 O O . HOH G 3 . ? 125.020 -5.949 204.658 1.00 26.49 ? 1013 HOH A O 1 -HETATM 4543 O O . HOH G 3 . ? 148.955 -10.885 188.545 1.00 20.33 ? 1014 HOH A O 1 -HETATM 4544 O O . HOH G 3 . ? 137.685 -11.846 201.844 1.00 32.81 ? 1015 HOH A O 1 -HETATM 4545 O O . HOH G 3 . ? 142.027 -4.849 177.319 1.00 39.68 ? 1016 HOH A O 1 -HETATM 4546 O O . HOH G 3 . ? 130.059 -24.606 190.146 1.00 24.99 ? 1017 HOH A O 1 -HETATM 4547 O O . HOH G 3 . ? 131.737 -15.970 187.946 1.00 23.28 ? 1018 HOH A O 1 -HETATM 4548 O O . HOH G 3 . ? 149.987 -12.358 186.078 1.00 28.11 ? 1019 HOH A O 1 -HETATM 4549 O O . HOH G 3 . ? 113.371 -17.818 181.536 1.00 2.80 ? 1020 HOH A O 1 -HETATM 4550 O O . HOH G 3 . ? 152.728 -17.937 200.927 1.00 34.47 ? 1021 HOH A O 1 -HETATM 4551 O O . HOH G 3 . ? 127.305 6.763 200.322 1.00 26.35 ? 1022 HOH A O 1 -HETATM 4552 O O . HOH G 3 . ? 127.316 -7.562 202.997 1.00 36.57 ? 1023 HOH A O 1 -HETATM 4553 O O . HOH G 3 . ? 151.346 -17.743 205.987 1.00 42.62 ? 1024 HOH A O 1 -HETATM 4554 O O . HOH G 3 . ? 125.592 10.769 198.927 1.00 36.88 ? 1025 HOH A O 1 -HETATM 4555 O O . HOH G 3 . ? 122.161 4.928 179.789 1.00 45.58 ? 1026 HOH A O 1 -HETATM 4556 O O . HOH G 3 . ? 125.627 -20.686 205.845 1.00 28.10 ? 1027 HOH A O 1 -HETATM 4557 O O . HOH G 3 . ? 124.060 1.790 204.331 1.00 47.35 ? 1028 HOH A O 1 -HETATM 4558 O O . HOH G 3 . ? 149.432 -6.604 199.937 1.00 33.63 ? 1029 HOH A O 1 -HETATM 4559 O O . HOH G 3 . ? 112.613 -10.066 194.813 1.00 34.77 ? 1030 HOH A O 1 -HETATM 4560 O O . HOH G 3 . ? 133.367 0.908 183.908 1.00 32.46 ? 1031 HOH A O 1 -HETATM 4561 O O . HOH G 3 . ? 137.485 -4.601 203.195 1.00 31.79 ? 1032 HOH A O 1 -HETATM 4562 O O . HOH G 3 . ? 119.168 -14.823 188.307 1.00 39.81 ? 1033 HOH A O 1 -HETATM 4563 O O . HOH G 3 . ? 126.485 5.065 183.740 1.00 52.59 ? 1034 HOH A O 1 -HETATM 4564 O O . HOH G 3 . ? 149.978 -14.476 206.268 1.00 40.36 ? 1035 HOH A O 1 -HETATM 4565 O O . HOH G 3 . ? 145.871 -24.326 204.797 1.00 42.18 ? 1036 HOH A O 1 -HETATM 4566 O O . HOH G 3 . ? 114.899 -9.293 184.477 1.00 49.40 ? 1037 HOH A O 1 -HETATM 4567 O O . HOH G 3 . ? 153.421 -10.233 198.997 1.00 30.69 ? 1038 HOH A O 1 -HETATM 4568 O O . HOH G 3 . ? 112.704 -21.343 206.378 1.00 46.21 ? 1039 HOH A O 1 -HETATM 4569 O O . HOH G 3 . ? 127.589 4.575 202.082 1.00 32.11 ? 1040 HOH A O 1 -HETATM 4570 O O . HOH G 3 . ? 121.852 -4.796 206.910 1.00 29.36 ? 1041 HOH A O 1 -HETATM 4571 O O . HOH G 3 . ? 110.617 -14.116 209.253 1.00 35.96 ? 1042 HOH A O 1 -HETATM 4572 O O . HOH G 3 . ? 118.657 6.233 204.265 1.00 38.77 ? 1043 HOH A O 1 -HETATM 4573 O O . HOH G 3 . ? 107.997 9.765 189.193 1.00 34.10 ? 1044 HOH A O 1 -HETATM 4574 O O . HOH G 3 . ? 148.262 -8.559 203.723 1.00 44.09 ? 1045 HOH A O 1 -HETATM 4575 O O . HOH G 3 . ? 144.664 -7.881 208.278 1.00 46.55 ? 1046 HOH A O 1 -HETATM 4576 O O . HOH G 3 . ? 122.009 -1.540 181.778 1.00 45.02 ? 1047 HOH A O 1 -HETATM 4577 O O . HOH G 3 . ? 130.036 -13.953 205.759 1.00 32.15 ? 1048 HOH A O 1 -HETATM 4578 O O . HOH G 3 . ? 111.233 -13.302 196.959 1.00 41.96 ? 1049 HOH A O 1 -HETATM 4579 O O . HOH G 3 . ? 122.478 -1.752 206.738 1.00 29.94 ? 1050 HOH A O 1 -HETATM 4580 O O . HOH G 3 . ? 114.887 -13.416 191.148 1.00 41.84 ? 1051 HOH A O 1 -HETATM 4581 O O . HOH G 3 . ? 149.901 -20.958 203.937 1.00 55.89 ? 1052 HOH A O 1 -HETATM 4582 O O . HOH G 3 . ? 137.717 -23.688 209.930 1.00 44.92 ? 1053 HOH A O 1 -HETATM 4583 O O . HOH G 3 . ? 127.212 -10.483 186.241 1.00 29.05 ? 1054 HOH A O 1 -HETATM 4584 O O . HOH G 3 . ? 116.993 -4.471 208.809 1.00 43.16 ? 1055 HOH A O 1 -HETATM 4585 O O . HOH G 3 . ? 130.100 -24.060 208.268 1.00 39.09 ? 1056 HOH A O 1 -HETATM 4586 O O . HOH G 3 . ? 118.259 -8.462 211.577 1.00 52.53 ? 1057 HOH A O 1 -HETATM 4587 O O . HOH G 3 . ? 121.317 -8.891 182.628 1.00 38.08 ? 1058 HOH A O 1 -HETATM 4588 O O . HOH G 3 . ? 116.818 -0.584 206.782 1.00 28.85 ? 1059 HOH A O 1 -HETATM 4589 O O . HOH G 3 . ? 112.236 -13.730 187.735 1.00 57.10 ? 1060 HOH A O 1 -HETATM 4590 O O . HOH G 3 . ? 111.263 9.944 186.970 1.00 56.41 ? 1061 HOH A O 1 -HETATM 4591 O O . HOH G 3 . ? 140.020 -5.493 174.824 1.00 60.08 ? 1062 HOH A O 1 -HETATM 4592 O O . HOH G 3 . ? 110.577 -6.997 188.110 1.00 58.71 ? 1063 HOH A O 1 -HETATM 4593 O O . HOH G 3 . ? 130.988 -5.057 202.518 1.00 45.99 ? 1064 HOH A O 1 -HETATM 4594 O O . HOH G 3 . ? 110.469 -18.503 209.473 1.00 47.44 ? 1065 HOH A O 1 -HETATM 4595 O O . HOH G 3 . ? 117.967 -7.919 185.808 1.00 42.60 ? 1066 HOH A O 1 -HETATM 4596 O O . HOH G 3 . ? 136.611 -8.190 203.357 1.00 30.87 ? 1067 HOH A O 1 -HETATM 4597 O O . HOH G 3 . ? 133.596 -28.522 204.603 1.00 58.65 ? 1068 HOH A O 1 -HETATM 4598 O O . HOH G 3 . ? 135.313 -16.252 208.228 1.00 56.74 ? 1069 HOH A O 1 -HETATM 4599 O O . HOH G 3 . ? 123.294 -27.481 204.406 1.00 44.01 ? 1070 HOH A O 1 -HETATM 4600 O O . HOH G 3 . ? 128.885 -7.292 181.393 1.00 53.97 ? 1071 HOH A O 1 -HETATM 4601 O O . HOH G 3 . ? 133.214 1.372 198.270 1.00 44.86 ? 1072 HOH A O 1 -HETATM 4602 O O . HOH G 3 . ? 119.581 14.363 201.441 1.00 29.41 ? 1073 HOH A O 1 -HETATM 4603 O O . HOH G 3 . ? 129.870 4.250 181.439 1.00 65.46 ? 1074 HOH A O 1 -HETATM 4604 O O . HOH G 3 . ? 117.112 15.110 200.435 1.00 30.43 ? 1075 HOH A O 1 -HETATM 4605 O O . HOH G 3 . ? 131.719 -9.552 204.644 1.00 49.64 ? 1076 HOH A O 1 -HETATM 4606 O O . HOH G 3 . ? 120.607 -5.950 209.762 1.00 62.56 ? 1077 HOH A O 1 -HETATM 4607 O O . HOH H 3 . ? 110.622 -23.234 195.972 1.00 21.60 ? 1004 HOH B O 1 -HETATM 4608 O O . HOH H 3 . ? 96.384 -22.425 204.662 1.00 25.86 ? 1005 HOH B O 1 -HETATM 4609 O O . HOH H 3 . ? 89.898 -36.410 203.019 1.00 22.38 ? 1006 HOH B O 1 -HETATM 4610 O O . HOH H 3 . ? 89.203 -46.278 185.476 1.00 33.05 ? 1007 HOH B O 1 -HETATM 4611 O O . HOH H 3 . ? 102.315 -13.003 199.243 1.00 24.10 ? 1008 HOH B O 1 -HETATM 4612 O O . HOH H 3 . ? 106.211 -29.324 178.859 1.00 25.08 ? 1009 HOH B O 1 -HETATM 4613 O O . HOH H 3 . ? 92.635 -28.600 185.932 1.00 37.74 ? 1010 HOH B O 1 -HETATM 4614 O O . HOH H 3 . ? 107.330 -33.687 181.116 1.00 27.45 ? 1011 HOH B O 1 -HETATM 4615 O O . HOH H 3 . ? 129.771 -30.920 199.995 1.00 27.19 ? 1012 HOH B O 1 -HETATM 4616 O O . HOH H 3 . ? 100.564 -17.837 187.741 1.00 25.79 ? 1013 HOH B O 1 -HETATM 4617 O O . HOH H 3 . ? 86.914 -37.420 203.779 1.00 29.72 ? 1014 HOH B O 1 -HETATM 4618 O O . HOH H 3 . ? 94.535 -46.851 187.031 1.00 36.75 ? 1015 HOH B O 1 -HETATM 4619 O O . HOH H 3 . ? 91.640 -34.997 205.464 1.00 25.99 ? 1016 HOH B O 1 -HETATM 4620 O O . HOH H 3 . ? 127.287 -21.086 186.960 1.00 34.12 ? 1017 HOH B O 1 -HETATM 4621 O O . HOH H 3 . ? 112.028 -17.693 196.358 1.00 19.77 ? 1018 HOH B O 1 -HETATM 4622 O O . HOH H 3 . ? 80.103 -54.334 191.651 1.00 34.81 ? 1019 HOH B O 1 -HETATM 4623 O O . HOH H 3 . ? 98.439 -26.173 202.844 1.00 35.47 ? 1020 HOH B O 1 -HETATM 4624 O O . HOH H 3 . ? 97.258 -45.894 190.306 1.00 46.88 ? 1021 HOH B O 1 -HETATM 4625 O O . HOH H 3 . ? 77.915 -52.856 194.549 1.00 19.20 ? 1022 HOH B O 1 -HETATM 4626 O O . HOH H 3 . ? 103.057 -30.885 200.606 1.00 37.33 ? 1023 HOH B O 1 -HETATM 4627 O O . HOH H 3 . ? 113.299 -36.516 184.599 1.00 25.93 ? 1024 HOH B O 1 -HETATM 4628 O O . HOH H 3 . ? 119.426 -30.019 202.006 1.00 46.51 ? 1025 HOH B O 1 -HETATM 4629 O O . HOH H 3 . ? 82.877 -46.804 203.246 1.00 33.15 ? 1026 HOH B O 1 -HETATM 4630 O O . HOH H 3 . ? 82.304 -41.796 207.194 1.00 35.27 ? 1027 HOH B O 1 -HETATM 4631 O O . HOH H 3 . ? 90.869 -40.219 209.625 1.00 53.22 ? 1028 HOH B O 1 -HETATM 4632 O O . HOH H 3 . ? 105.808 -29.875 201.790 1.00 33.05 ? 1029 HOH B O 1 -HETATM 4633 O O . HOH H 3 . ? 101.432 -17.922 190.903 1.00 37.19 ? 1030 HOH B O 1 -HETATM 4634 O O . HOH H 3 . ? 123.231 -34.314 198.251 1.00 30.22 ? 1031 HOH B O 1 -HETATM 4635 O O . HOH H 3 . ? 113.764 -34.205 182.089 1.00 38.31 ? 1032 HOH B O 1 -HETATM 4636 O O . HOH H 3 . ? 86.278 -47.218 203.051 1.00 35.20 ? 1033 HOH B O 1 -HETATM 4637 O O . HOH H 3 . ? 121.265 -17.838 179.971 1.00 44.53 ? 1034 HOH B O 1 -HETATM 4638 O O . HOH H 3 . ? 112.910 -32.835 201.306 1.00 35.03 ? 1035 HOH B O 1 -HETATM 4639 O O . HOH H 3 . ? 95.022 -24.126 188.477 1.00 27.46 ? 1036 HOH B O 1 -HETATM 4640 O O . HOH H 3 . ? 107.903 -39.737 194.919 1.00 34.19 ? 1037 HOH B O 1 -HETATM 4641 O O . HOH H 3 . ? 103.109 -26.590 204.974 1.00 44.95 ? 1038 HOH B O 1 -HETATM 4642 O O . HOH H 3 . ? 115.369 -37.396 196.864 1.00 18.91 ? 1039 HOH B O 1 -HETATM 4643 O O . HOH H 3 . ? 103.688 -35.162 199.441 1.00 54.52 ? 1040 HOH B O 1 -HETATM 4644 O O . HOH H 3 . ? 117.692 -14.163 191.475 1.00 33.05 ? 1041 HOH B O 1 -HETATM 4645 O O . HOH H 3 . ? 81.512 -47.717 198.167 1.00 30.10 ? 1042 HOH B O 1 -HETATM 4646 O O . HOH H 3 . ? 94.644 -45.487 204.312 1.00 39.81 ? 1043 HOH B O 1 -HETATM 4647 O O . HOH H 3 . ? 106.440 -37.737 180.431 1.00 39.89 ? 1044 HOH B O 1 -HETATM 4648 O O . HOH H 3 . ? 99.392 -11.523 206.642 1.00 43.02 ? 1045 HOH B O 1 -HETATM 4649 O O . HOH H 3 . ? 96.670 -10.240 181.283 1.00 53.42 ? 1046 HOH B O 1 -HETATM 4650 O O . HOH H 3 . ? 93.445 -40.388 185.050 1.00 22.07 ? 1047 HOH B O 1 -HETATM 4651 O O . HOH H 3 . ? 127.136 -33.132 197.366 1.00 44.91 ? 1048 HOH B O 1 -HETATM 4652 O O . HOH H 3 . ? 107.079 -16.153 184.364 1.00 50.00 ? 1049 HOH B O 1 -HETATM 4653 O O . HOH H 3 . ? 124.805 -23.746 184.733 1.00 56.38 ? 1050 HOH B O 1 -HETATM 4654 O O . HOH H 3 . ? 100.158 -26.664 184.273 1.00 35.35 ? 1051 HOH B O 1 -HETATM 4655 O O . HOH H 3 . ? 103.454 -11.383 210.346 1.00 49.37 ? 1052 HOH B O 1 -HETATM 4656 O O . HOH H 3 . ? 98.146 -49.507 196.364 1.00 38.11 ? 1053 HOH B O 1 -HETATM 4657 O O . HOH H 3 . ? 88.967 -45.338 209.375 1.00 40.86 ? 1054 HOH B O 1 -HETATM 4658 O O . HOH H 3 . ? 103.956 -22.071 181.514 1.00 46.53 ? 1055 HOH B O 1 -HETATM 4659 O O . HOH H 3 . ? 82.222 -51.089 196.851 1.00 38.81 ? 1056 HOH B O 1 -HETATM 4660 O O . HOH H 3 . ? 100.324 -22.743 183.140 1.00 46.33 ? 1057 HOH B O 1 -HETATM 4661 O O . HOH H 3 . ? 100.310 -33.505 202.257 1.00 38.52 ? 1058 HOH B O 1 -HETATM 4662 O O . HOH H 3 . ? 106.527 -20.368 184.575 1.00 42.57 ? 1059 HOH B O 1 -HETATM 4663 O O . HOH H 3 . ? 106.296 -13.523 209.201 1.00 35.27 ? 1060 HOH B O 1 -HETATM 4664 O O . HOH H 3 . ? 96.433 -37.308 203.162 1.00 47.15 ? 1061 HOH B O 1 -HETATM 4665 O O . HOH H 3 . ? 85.071 -49.768 197.358 1.00 56.79 ? 1062 HOH B O 1 -HETATM 4666 O O . HOH I 3 . ? 112.383 -3.167 182.655 1.00 4.54 ? 1002 HOH C O 1 -HETATM 4667 O O . HOH I 3 . ? 106.186 22.439 203.672 1.00 30.27 ? 1003 HOH C O 1 -HETATM 4668 O O . HOH I 3 . ? 71.666 -48.300 176.491 1.00 26.98 ? 1004 HOH C O 1 -HETATM 4669 O O . HOH I 3 . ? 109.099 3.072 181.483 1.00 33.75 ? 1005 HOH C O 1 -HETATM 4670 O O . HOH I 3 . ? 97.832 -7.827 197.325 1.00 23.83 ? 1006 HOH C O 1 -HETATM 4671 O O . HOH I 3 . ? 93.051 1.009 181.736 1.00 37.76 ? 1007 HOH C O 1 -HETATM 4672 O O . HOH I 3 . ? 106.313 4.078 206.159 1.00 14.15 ? 1008 HOH C O 1 -HETATM 4673 O O . HOH I 3 . ? 110.873 -5.858 199.735 1.00 9.12 ? 1009 HOH C O 1 -HETATM 4674 O O . HOH I 3 . ? 104.292 7.032 190.820 1.00 23.13 ? 1010 HOH C O 1 -HETATM 4675 O O . HOH I 3 . ? 67.353 -46.625 177.817 1.00 32.49 ? 1011 HOH C O 1 -HETATM 4676 O O . HOH I 3 . ? 80.482 14.595 197.929 1.00 37.08 ? 1012 HOH C O 1 -HETATM 4677 O O . HOH I 3 . ? 108.770 4.593 197.590 1.00 47.99 ? 1013 HOH C O 1 -HETATM 4678 O O . HOH I 3 . ? 84.915 -10.207 202.075 1.00 49.08 ? 1014 HOH C O 1 -HETATM 4679 O O . HOH I 3 . ? 94.760 -1.007 204.569 1.00 34.51 ? 1015 HOH C O 1 -HETATM 4680 O O . HOH I 3 . ? 101.448 11.238 189.628 1.00 29.73 ? 1016 HOH C O 1 -HETATM 4681 O O . HOH I 3 . ? 97.409 16.619 206.630 1.00 40.56 ? 1017 HOH C O 1 -HETATM 4682 O O . HOH I 3 . ? 94.737 16.591 213.894 1.00 46.49 ? 1018 HOH C O 1 -HETATM 4683 O O . HOH I 3 . ? 106.183 -1.919 192.249 1.00 32.00 ? 1019 HOH C O 1 -HETATM 4684 O O . HOH I 3 . ? 96.612 22.406 202.201 1.00 22.18 ? 1020 HOH C O 1 -HETATM 4685 O O . HOH I 3 . ? 107.738 11.078 209.578 1.00 40.88 ? 1021 HOH C O 1 -HETATM 4686 O O . HOH I 3 . ? 87.042 -12.512 201.194 1.00 42.73 ? 1022 HOH C O 1 -HETATM 4687 O O . HOH I 3 . ? 88.614 20.464 180.981 1.00 44.88 ? 1023 HOH C O 1 -HETATM 4688 O O . HOH I 3 . ? 99.571 -0.272 206.609 1.00 34.89 ? 1024 HOH C O 1 -HETATM 4689 O O . HOH I 3 . ? 102.151 3.551 205.605 1.00 28.66 ? 1025 HOH C O 1 -HETATM 4690 O O . HOH I 3 . ? 85.329 21.464 206.278 1.00 45.08 ? 1026 HOH C O 1 -HETATM 4691 O O . HOH I 3 . ? 90.172 -21.685 186.620 1.00 28.19 ? 1027 HOH C O 1 -HETATM 4692 O O . HOH I 3 . ? 92.623 27.714 208.749 1.00 42.46 ? 1028 HOH C O 1 -HETATM 4693 O O . HOH I 3 . ? 100.497 -6.998 211.680 1.00 35.50 ? 1029 HOH C O 1 -HETATM 4694 O O . HOH I 3 . ? 108.809 13.151 192.198 1.00 46.29 ? 1030 HOH C O 1 -HETATM 4695 O O . HOH I 3 . ? 98.885 6.926 207.054 1.00 48.35 ? 1031 HOH C O 1 -HETATM 4696 O O . HOH I 3 . ? 108.799 -7.994 199.256 1.00 28.79 ? 1032 HOH C O 1 -HETATM 4697 O O . HOH I 3 . ? 93.928 12.567 202.919 1.00 46.30 ? 1033 HOH C O 1 -HETATM 4698 O O . HOH I 3 . ? 87.853 24.686 204.416 1.00 32.20 ? 1034 HOH C O 1 -HETATM 4699 O O . HOH I 3 . ? 89.488 -24.417 185.708 1.00 37.54 ? 1035 HOH C O 1 -HETATM 4700 O O . HOH I 3 . ? 93.983 -11.461 205.863 1.00 31.33 ? 1036 HOH C O 1 -HETATM 4701 O O . HOH I 3 . ? 95.089 1.950 203.494 1.00 31.59 ? 1037 HOH C O 1 -HETATM 4702 O O . HOH I 3 . ? 98.497 19.536 207.919 1.00 53.31 ? 1038 HOH C O 1 -HETATM 4703 O O . HOH I 3 . ? 115.438 -4.594 205.125 1.00 50.78 ? 1039 HOH C O 1 -HETATM 4704 O O . HOH I 3 . ? 99.522 -14.710 181.454 1.00 59.74 ? 1040 HOH C O 1 -HETATM 4705 O O . HOH I 3 . ? 107.336 -4.461 191.361 1.00 45.54 ? 1041 HOH C O 1 -HETATM 4706 O O . HOH I 3 . ? 67.532 -51.363 172.220 1.00 12.88 ? 1042 HOH C O 1 -HETATM 4707 O O . HOH I 3 . ? 95.510 17.381 217.652 1.00 97.41 ? 1043 HOH C O 1 -HETATM 4708 O O . HOH I 3 . ? 85.707 4.795 184.067 1.00 45.72 ? 1044 HOH C O 1 -HETATM 4709 O O . HOH I 3 . ? 98.840 4.621 187.285 1.00 24.96 ? 1045 HOH C O 1 -HETATM 4710 O O . HOH I 3 . ? 84.902 -22.215 184.004 1.00 51.78 ? 1046 HOH C O 1 -HETATM 4711 O O . HOH I 3 . ? 106.919 6.495 207.401 1.00 20.62 ? 1047 HOH C O 1 -HETATM 4712 O O . HOH I 3 . ? 103.957 19.037 212.379 1.00 48.15 ? 1048 HOH C O 1 -HETATM 4713 O O . HOH I 3 . ? 88.419 34.172 196.063 1.00 27.68 ? 1049 HOH C O 1 -HETATM 4714 O O . HOH I 3 . ? 108.626 -10.187 209.550 1.00 31.15 ? 1050 HOH C O 1 -HETATM 4715 O O . HOH I 3 . ? 95.677 27.796 206.267 1.00 55.95 ? 1051 HOH C O 1 -HETATM 4716 O O . HOH I 3 . ? 113.949 8.087 207.222 1.00 35.41 ? 1052 HOH C O 1 -HETATM 4717 O O . HOH I 3 . ? 106.385 -2.818 209.416 1.00 53.31 ? 1053 HOH C O 1 -HETATM 4718 O O . HOH I 3 . ? 98.383 12.899 209.990 1.00 43.44 ? 1054 HOH C O 1 -HETATM 4719 O O . HOH I 3 . ? 104.946 -8.918 195.066 1.00 41.25 ? 1055 HOH C O 1 -HETATM 4720 O O . HOH I 3 . ? 95.031 4.848 182.042 1.00 42.70 ? 1056 HOH C O 1 -HETATM 4721 O O . HOH I 3 . ? 82.374 -14.511 202.050 1.00 54.18 ? 1057 HOH C O 1 -HETATM 4722 O O . HOH I 3 . ? 80.861 -14.515 199.563 1.00 41.41 ? 1058 HOH C O 1 -HETATM 4723 O O . HOH I 3 . ? 91.076 3.439 201.495 1.00 61.12 ? 1059 HOH C O 1 -HETATM 4724 O O . HOH I 3 . ? 104.156 -11.975 187.852 1.00 54.99 ? 1060 HOH C O 1 -HETATM 4725 O O . HOH I 3 . ? 93.447 14.914 210.138 1.00 59.42 ? 1061 HOH C O 1 -HETATM 4726 O O . HOH I 3 . ? 100.373 -0.868 182.987 1.00 53.66 ? 1062 HOH C O 1 -HETATM 4727 O O . HOH I 3 . ? 88.506 -18.645 205.262 1.00 40.66 ? 1063 HOH C O 1 -HETATM 4728 O O . HOH I 3 . ? 112.395 -8.696 210.325 1.00 44.05 ? 1064 HOH C O 1 -HETATM 4729 O O . HOH I 3 . ? 112.547 0.545 207.848 1.00 53.67 ? 1065 HOH C O 1 -HETATM 4730 O O . HOH I 3 . ? 94.480 6.157 205.725 1.00 61.12 ? 1066 HOH C O 1 -# loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.entity_id @@ -6616,6 +1242,628 @@ C 1 237 ASN 237 237 237 ASN ASN C . n C 1 238 THR 238 238 238 THR THR C . 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 +D 2 CA 1 1002 2 CA CA A . +E 2 CA 1 1003 3 CA CA B . +F 2 CA 1 1001 1 CA CA C . +G 3 HOH 1 1003 2 HOH H2O A . +G 3 HOH 2 1004 4 HOH H2O A . +G 3 HOH 3 1005 8 HOH H2O A . +G 3 HOH 4 1006 12 HOH H2O A . +G 3 HOH 5 1007 16 HOH H2O A . +G 3 HOH 6 1008 18 HOH H2O A . +G 3 HOH 7 1009 20 HOH H2O A . +G 3 HOH 8 1010 24 HOH H2O A . +G 3 HOH 9 1011 25 HOH H2O A . +G 3 HOH 10 1012 26 HOH H2O A . +G 3 HOH 11 1013 27 HOH H2O A . +G 3 HOH 12 1014 35 HOH H2O A . +G 3 HOH 13 1015 39 HOH H2O A . +G 3 HOH 14 1016 40 HOH H2O A . +G 3 HOH 15 1017 44 HOH H2O A . +G 3 HOH 16 1018 46 HOH H2O A . +G 3 HOH 17 1019 50 HOH H2O A . +G 3 HOH 18 1020 58 HOH H2O A . +G 3 HOH 19 1021 66 HOH H2O A . +G 3 HOH 20 1022 67 HOH H2O A . +G 3 HOH 21 1023 71 HOH H2O A . +G 3 HOH 22 1024 72 HOH H2O A . +G 3 HOH 23 1025 75 HOH H2O A . +G 3 HOH 24 1026 79 HOH H2O A . +G 3 HOH 25 1027 80 HOH H2O A . +G 3 HOH 26 1028 82 HOH H2O A . +G 3 HOH 27 1029 83 HOH H2O A . +G 3 HOH 28 1030 84 HOH H2O A . +G 3 HOH 29 1031 85 HOH H2O A . +G 3 HOH 30 1032 87 HOH H2O A . +G 3 HOH 31 1033 91 HOH H2O A . +G 3 HOH 32 1034 95 HOH H2O A . +G 3 HOH 33 1035 98 HOH H2O A . +G 3 HOH 34 1036 100 HOH H2O A . +G 3 HOH 35 1037 101 HOH H2O A . +G 3 HOH 36 1038 102 HOH H2O A . +G 3 HOH 37 1039 109 HOH H2O A . +G 3 HOH 38 1040 111 HOH H2O A . +G 3 HOH 39 1041 112 HOH H2O A . +G 3 HOH 40 1042 114 HOH H2O A . +G 3 HOH 41 1043 117 HOH H2O A . +G 3 HOH 42 1044 119 HOH H2O A . +G 3 HOH 43 1045 121 HOH H2O A . +G 3 HOH 44 1046 126 HOH H2O A . +G 3 HOH 45 1047 127 HOH H2O A . +G 3 HOH 46 1048 128 HOH H2O A . +G 3 HOH 47 1049 131 HOH H2O A . +G 3 HOH 48 1050 136 HOH H2O A . +G 3 HOH 49 1051 140 HOH H2O A . +G 3 HOH 50 1052 145 HOH H2O A . +G 3 HOH 51 1053 147 HOH H2O A . +G 3 HOH 52 1054 149 HOH H2O A . +G 3 HOH 53 1055 151 HOH H2O A . +G 3 HOH 54 1056 152 HOH H2O A . +G 3 HOH 55 1057 153 HOH H2O A . +G 3 HOH 56 1058 154 HOH H2O A . +G 3 HOH 57 1059 155 HOH H2O A . +G 3 HOH 58 1060 156 HOH H2O A . +G 3 HOH 59 1061 158 HOH H2O A . +G 3 HOH 60 1062 163 HOH H2O A . +G 3 HOH 61 1063 166 HOH H2O A . +G 3 HOH 62 1064 167 HOH H2O A . +G 3 HOH 63 1065 172 HOH H2O A . +G 3 HOH 64 1066 177 HOH H2O A . +G 3 HOH 65 1067 178 HOH H2O A . +G 3 HOH 66 1068 180 HOH H2O A . +G 3 HOH 67 1069 182 HOH H2O A . +G 3 HOH 68 1070 187 HOH H2O A . +G 3 HOH 69 1071 190 HOH H2O A . +G 3 HOH 70 1072 191 HOH H2O A . +G 3 HOH 71 1073 195 HOH H2O A . +G 3 HOH 72 1074 201 HOH H2O A . +G 3 HOH 73 1075 203 HOH H2O A . +G 3 HOH 74 1076 210 HOH H2O A . +G 3 HOH 75 1077 211 HOH H2O A . +H 3 HOH 1 1004 5 HOH H2O B . +H 3 HOH 2 1005 6 HOH H2O B . +H 3 HOH 3 1006 7 HOH H2O B . +H 3 HOH 4 1007 9 HOH H2O B . +H 3 HOH 5 1008 14 HOH H2O B . +H 3 HOH 6 1009 17 HOH H2O B . +H 3 HOH 7 1010 19 HOH H2O B . +H 3 HOH 8 1011 22 HOH H2O B . +H 3 HOH 9 1012 31 HOH H2O B . +H 3 HOH 10 1013 33 HOH H2O B . +H 3 HOH 11 1014 34 HOH H2O B . +H 3 HOH 12 1015 37 HOH H2O B . +H 3 HOH 13 1016 41 HOH H2O B . +H 3 HOH 14 1017 43 HOH H2O B . +H 3 HOH 15 1018 45 HOH H2O B . +H 3 HOH 16 1019 48 HOH H2O B . +H 3 HOH 17 1020 49 HOH H2O B . +H 3 HOH 18 1021 51 HOH H2O B . +H 3 HOH 19 1022 52 HOH H2O B . +H 3 HOH 20 1023 54 HOH H2O B . +H 3 HOH 21 1024 57 HOH H2O B . +H 3 HOH 22 1025 64 HOH H2O B . +H 3 HOH 23 1026 65 HOH H2O B . +H 3 HOH 24 1027 69 HOH H2O B . +H 3 HOH 25 1028 76 HOH H2O B . +H 3 HOH 26 1029 77 HOH H2O B . +H 3 HOH 27 1030 78 HOH H2O B . +H 3 HOH 28 1031 86 HOH H2O B . +H 3 HOH 29 1032 89 HOH H2O B . +H 3 HOH 30 1033 94 HOH H2O B . +H 3 HOH 31 1034 99 HOH H2O B . +H 3 HOH 32 1035 103 HOH H2O B . +H 3 HOH 33 1036 104 HOH H2O B . +H 3 HOH 34 1037 107 HOH H2O B . +H 3 HOH 35 1038 110 HOH H2O B . +H 3 HOH 36 1039 113 HOH H2O B . +H 3 HOH 37 1040 115 HOH H2O B . +H 3 HOH 38 1041 118 HOH H2O B . +H 3 HOH 39 1042 123 HOH H2O B . +H 3 HOH 40 1043 130 HOH H2O B . +H 3 HOH 41 1044 133 HOH H2O B . +H 3 HOH 42 1045 134 HOH H2O B . +H 3 HOH 43 1046 135 HOH H2O B . +H 3 HOH 44 1047 142 HOH H2O B . +H 3 HOH 45 1048 143 HOH H2O B . +H 3 HOH 46 1049 146 HOH H2O B . +H 3 HOH 47 1050 148 HOH H2O B . +H 3 HOH 48 1051 150 HOH H2O B . +H 3 HOH 49 1052 168 HOH H2O B . +H 3 HOH 50 1053 169 HOH H2O B . +H 3 HOH 51 1054 174 HOH H2O B . +H 3 HOH 52 1055 175 HOH H2O B . +H 3 HOH 53 1056 184 HOH H2O B . +H 3 HOH 54 1057 185 HOH H2O B . +H 3 HOH 55 1058 186 HOH H2O B . +H 3 HOH 56 1059 189 HOH H2O B . +H 3 HOH 57 1060 193 HOH H2O B . +H 3 HOH 58 1061 196 HOH H2O B . +H 3 HOH 59 1062 206 HOH H2O B . +I 3 HOH 1 1002 1 HOH H2O C . +I 3 HOH 2 1003 3 HOH H2O C . +I 3 HOH 3 1004 10 HOH H2O C . +I 3 HOH 4 1005 11 HOH H2O C . +I 3 HOH 5 1006 13 HOH H2O C . +I 3 HOH 6 1007 15 HOH H2O C . +I 3 HOH 7 1008 21 HOH H2O C . +I 3 HOH 8 1009 23 HOH H2O C . +I 3 HOH 9 1010 28 HOH H2O C . +I 3 HOH 10 1011 29 HOH H2O C . +I 3 HOH 11 1012 30 HOH H2O C . +I 3 HOH 12 1013 32 HOH H2O C . +I 3 HOH 13 1014 36 HOH H2O C . +I 3 HOH 14 1015 38 HOH H2O C . +I 3 HOH 15 1016 42 HOH H2O C . +I 3 HOH 16 1017 47 HOH H2O C . +I 3 HOH 17 1018 53 HOH H2O C . +I 3 HOH 18 1019 55 HOH H2O C . +I 3 HOH 19 1020 56 HOH H2O C . +I 3 HOH 20 1021 59 HOH H2O C . +I 3 HOH 21 1022 60 HOH H2O C . +I 3 HOH 22 1023 61 HOH H2O C . +I 3 HOH 23 1024 62 HOH H2O C . +I 3 HOH 24 1025 63 HOH H2O C . +I 3 HOH 25 1026 70 HOH H2O C . +I 3 HOH 26 1027 73 HOH H2O C . +I 3 HOH 27 1028 74 HOH H2O C . +I 3 HOH 28 1029 81 HOH H2O C . +I 3 HOH 29 1030 88 HOH H2O C . +I 3 HOH 30 1031 90 HOH H2O C . +I 3 HOH 31 1032 92 HOH H2O C . +I 3 HOH 32 1033 96 HOH H2O C . +I 3 HOH 33 1034 97 HOH H2O C . +I 3 HOH 34 1035 105 HOH H2O C . +I 3 HOH 35 1036 106 HOH H2O C . +I 3 HOH 36 1037 108 HOH H2O C . +I 3 HOH 37 1038 116 HOH H2O C . +I 3 HOH 38 1039 120 HOH H2O C . +I 3 HOH 39 1040 122 HOH H2O C . +I 3 HOH 40 1041 124 HOH H2O C . +I 3 HOH 41 1042 137 HOH H2O C . +I 3 HOH 42 1043 138 HOH H2O C . +I 3 HOH 43 1044 139 HOH H2O C . +I 3 HOH 44 1045 141 HOH H2O C . +I 3 HOH 45 1046 144 HOH H2O C . +I 3 HOH 46 1047 157 HOH H2O C . +I 3 HOH 47 1048 159 HOH H2O C . +I 3 HOH 48 1049 160 HOH H2O C . +I 3 HOH 49 1050 161 HOH H2O C . +I 3 HOH 50 1051 162 HOH H2O C . +I 3 HOH 51 1052 164 HOH H2O C . +I 3 HOH 52 1053 165 HOH H2O C . +I 3 HOH 53 1054 170 HOH H2O C . +I 3 HOH 54 1055 173 HOH H2O C . +I 3 HOH 55 1056 179 HOH H2O C . +I 3 HOH 56 1057 181 HOH H2O C . +I 3 HOH 57 1058 183 HOH H2O C . +I 3 HOH 58 1059 188 HOH H2O C . +I 3 HOH 59 1060 192 HOH H2O C . +I 3 HOH 60 1061 194 HOH H2O C . +I 3 HOH 61 1062 198 HOH H2O C . +I 3 HOH 62 1063 199 HOH H2O C . +I 3 HOH 63 1064 200 HOH H2O C . +I 3 HOH 64 1065 205 HOH H2O C . +I 3 HOH 65 1066 208 HOH H2O C . +# +loop_ +_software.name +_software.classification +_software.version +_software.citation_id +_software.pdbx_ordinal +GLRF phasing . ? 1 +X-PLOR refinement 3.851 ? 2 +DENZO 'data reduction' . ? 3 +SCALEPACK 'data scaling' . ? 4 +# +_cell.entry_id 1F2N +_cell.length_a 283.500 +_cell.length_b 401.800 +_cell.length_c 284.000 +_cell.angle_alpha 90.00 +_cell.angle_beta 89.40 +_cell.angle_gamma 90.00 +_cell.Z_PDB 360 +_cell.pdbx_unique_axis ? +# +_symmetry.entry_id 1F2N +_symmetry.space_group_name_H-M 'P 1 21 1' +_symmetry.pdbx_full_space_group_name_H-M ? +_symmetry.cell_setting ? +_symmetry.Int_Tables_number 4 +# +_exptl.entry_id 1F2N +_exptl.method 'X-RAY DIFFRACTION' +_exptl.crystals_number 1 +# +_exptl_crystal.id 1 +_exptl_crystal.density_meas ? +_exptl_crystal.density_percent_sol ? +_exptl_crystal.density_Matthews ? +_exptl_crystal.description ? +# +_exptl_crystal_grow.crystal_id 1 +_exptl_crystal_grow.method 'VAPOR DIFFUSION, HANGING DROP' +_exptl_crystal_grow.pH 3.0 +_exptl_crystal_grow.temp 293.0 +_exptl_crystal_grow.temp_details ? +_exptl_crystal_grow.pdbx_details +;3.6% (w/v) PEG 8000, +200 mM lithium sulfate, +50 mM sodium citrate, pH 3.0, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K +; +_exptl_crystal_grow.pdbx_pH_range . +# +_diffrn.id 1 +_diffrn.ambient_temp 98.0 +_diffrn.ambient_temp_details ? +_diffrn.crystal_id 1 +# +_diffrn_detector.diffrn_id 1 +_diffrn_detector.detector 'IMAGE PLATE' +_diffrn_detector.type FUJI +_diffrn_detector.pdbx_collection_date 1997-01-23 +_diffrn_detector.details ? +# +_diffrn_radiation.diffrn_id 1 +_diffrn_radiation.wavelength_id 1 +_diffrn_radiation.monochromator ? +_diffrn_radiation.pdbx_monochromatic_or_laue_m_l M +_diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' +_diffrn_radiation.pdbx_scattering_type x-ray +# +_diffrn_radiation_wavelength.id 1 +_diffrn_radiation_wavelength.wavelength 0.918 +_diffrn_radiation_wavelength.wt 1.0 +# +_diffrn_source.diffrn_id 1 +_diffrn_source.source SYNCHROTRON +_diffrn_source.type 'CHESS BEAMLINE F1' +_diffrn_source.pdbx_wavelength 0.918 +_diffrn_source.pdbx_synchrotron_site CHESS +_diffrn_source.pdbx_synchrotron_beamline F1 +_diffrn_source.pdbx_wavelength_list ? +# +_reflns.entry_id 1F2N +_reflns.observed_criterion_sigma_I -3.0 +_reflns.observed_criterion_sigma_F ? +_reflns.d_resolution_low 50.0 +_reflns.d_resolution_high 2.8 +_reflns.number_obs 739272 +_reflns.number_all 739272 +_reflns.percent_possible_obs 48.7 +_reflns.pdbx_Rmerge_I_obs 0.072 +_reflns.pdbx_Rsym_value ? +_reflns.pdbx_netI_over_sigmaI 10.5 +_reflns.B_iso_Wilson_estimate 48.6 +_reflns.pdbx_redundancy 1.9 +_reflns.R_free_details ? +_reflns.limit_h_max ? +_reflns.limit_h_min ? +_reflns.limit_k_max ? +_reflns.limit_k_min ? +_reflns.limit_l_max ? +_reflns.limit_l_min ? +_reflns.observed_criterion_F_max ? +_reflns.observed_criterion_F_min ? +_reflns.pdbx_diffrn_id 1 +_reflns.pdbx_ordinal 1 +# +_reflns_shell.d_res_high 2.8 +_reflns_shell.d_res_low 2.83 +_reflns_shell.percent_possible_obs ? +_reflns_shell.percent_possible_all 2.8 +_reflns_shell.Rmerge_I_obs 0.257 +_reflns_shell.meanI_over_sigI_obs ? +_reflns_shell.pdbx_Rsym_value ? +_reflns_shell.pdbx_redundancy 1.0 +_reflns_shell.number_unique_all 1399 +_reflns_shell.pdbx_diffrn_id ? +_reflns_shell.pdbx_ordinal 1 +# +_refine.entry_id 1F2N +_refine.ls_number_reflns_obs 567810 +_refine.ls_number_reflns_all 738802 +_refine.pdbx_ls_sigma_I ? +_refine.pdbx_ls_sigma_F 4.0 +_refine.pdbx_data_cutoff_high_absF ? +_refine.pdbx_data_cutoff_low_absF ? +_refine.ls_d_res_low 30.0 +_refine.ls_d_res_high 2.8 +_refine.ls_percent_reflns_obs 37.2 +_refine.ls_R_factor_obs 0.227 +_refine.ls_R_factor_all 0.246 +_refine.ls_R_factor_R_work 0.218 +_refine.ls_R_factor_R_free 0.219 +_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 56852 +_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 '60-fold non crystallographic symmetry constraints' +_refine.pdbx_starting_model ? +_refine.pdbx_method_to_determine_struct ? +_refine.pdbx_isotropic_thermal_model ? +_refine.pdbx_stereochemistry_target_values 'Engh & Huber' +_refine.pdbx_stereochem_target_val_spec_case ? +_refine.pdbx_R_Free_selection_details RANDOM +_refine.pdbx_overall_ESU_R_Free ? +_refine.overall_SU_B ? +_refine.ls_redundancy_reflns_obs ? +_refine.B_iso_min ? +_refine.B_iso_max ? +_refine.overall_SU_ML ? +_refine.pdbx_overall_ESU_R ? +_refine.pdbx_data_cutoff_high_rms_absF ? +_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 4528 +_refine_hist.pdbx_number_atoms_nucleic_acid 0 +_refine_hist.pdbx_number_atoms_ligand 3 +_refine_hist.number_atoms_solvent 199 +_refine_hist.number_atoms_total 4730 +_refine_hist.d_res_high 2.8 +_refine_hist.d_res_low 30.0 +# +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 +x_bond_d 0.008 ? ? ? 'X-RAY DIFFRACTION' ? +x_angle_deg 1.40 ? ? ? 'X-RAY DIFFRACTION' ? +x_torsion_deg 28.0 ? ? ? 'X-RAY DIFFRACTION' ? +x_torsion_impr_deg 0.73 ? ? ? 'X-RAY DIFFRACTION' ? +# +loop_ +_struct_ncs_oper.id +_struct_ncs_oper.code +_struct_ncs_oper.details +_struct_ncs_oper.matrix[1][1] +_struct_ncs_oper.matrix[1][2] +_struct_ncs_oper.matrix[1][3] +_struct_ncs_oper.matrix[2][1] +_struct_ncs_oper.matrix[2][2] +_struct_ncs_oper.matrix[2][3] +_struct_ncs_oper.matrix[3][1] +_struct_ncs_oper.matrix[3][2] +_struct_ncs_oper.matrix[3][3] +_struct_ncs_oper.vector[1] +_struct_ncs_oper.vector[2] +_struct_ncs_oper.vector[3] +1 given ? 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000 +0.00000 0.00000 +2 generate ? 0.54724468 -0.80458246 0.23058694 0.72326740 0.31595588 -0.61404898 0.42119774 0.50281105 0.75483343 15.93512 +-7.66651 -12.60505 +3 generate ? -0.18532883 -0.57857436 0.79429524 0.36568878 -0.79085076 -0.49074107 0.91209920 0.19951639 0.35814559 27.91731 +9.17669 -19.26273 +4 generate ? -0.18532883 0.36568878 0.91209920 -0.57857436 -0.79085076 0.19951639 0.79429524 -0.49074107 0.35814559 19.38759 +27.25286 -10.77235 +5 generate ? 0.54724468 0.72326740 0.42119774 -0.80458246 0.31595588 0.50281105 0.23058694 -0.61404898 0.75483343 2.13374 +21.58136 1.13267 +6 generate ? -0.98859032 -0.01176587 0.15016908 -0.01176587 -0.98786682 -0.15485709 0.15016908 -0.15485709 0.97645713 +132.69091 12.04486 -9.13799 +7 generate ? -0.48625979 0.86719160 -0.10737855 -0.78615613 -0.38051957 0.48699425 0.38145768 0.32122203 0.86677935 +115.13491 21.38284 -17.86610 +8 generate ? 0.31588073 0.61123925 -0.72567620 -0.50031628 0.75716612 0.41997986 0.80616561 0.23040407 0.54498713 +102.09148 5.63401 -25.17597 +9 generate ? 0.30930030 -0.42590547 -0.85025752 0.45073272 0.85294730 -0.26328865 0.83736094 -0.30180363 0.45578639 +111.58620 -13.43727 -20.96561 +10 generate ? -0.49690714 -0.81094381 -0.30895538 0.75267348 -0.22554237 -0.61855742 0.43193278 -0.53990812 0.72244951 +130.49768 -9.47515 -11.05359 +11 generate ? 0.97865435 -0.12847852 -0.16040242 -0.12847852 -0.99165760 0.01041529 -0.16040242 0.01041529 -0.98699675 13.18230 +8.47490 155.82288 +12 generate ? 0.37507792 -0.90865377 0.18347991 -0.78315590 -0.20471156 0.58716268 -0.49596713 -0.36392513 -0.78840035 31.78414 +13.89884 165.62814 +13 generate ? -0.37465893 -0.49661989 0.78294276 -0.32932750 0.86066556 0.38832743 -0.86670299 -0.11235425 -0.48600663 42.41448 +-4.41264 170.45270 +14 generate ? -0.23444536 0.53820630 0.80954886 0.60583125 0.73215880 -0.31130691 -0.76026565 0.41746554 -0.49771343 30.38255 +-21.15370 163.62918 +15 generate ? 0.60194824 0.76573018 0.22652947 0.72996275 -0.41263987 -0.54486945 -0.32374789 0.49334128 -0.80734236 12.31607 +-13.18876 154.58746 +16 generate ? -0.99006403 0.14024439 0.01023334 0.14024439 0.97952441 0.14444179 0.01023334 0.14444179 -0.98946038 +142.95908 -20.61259 143.68355 +17 generate ? -0.43606281 0.84604463 -0.30668829 0.84604463 0.26927525 -0.46010795 -0.30668829 -0.46010795 -0.83321244 +125.97811 -27.70800 155.21145 +18 generate ? 0.24410703 0.46395500 -0.85156181 0.46395500 -0.82698093 -0.31756621 -0.85156181 -0.31756621 -0.41712610 +116.40901 -10.49089 164.35444 +19 generate ? 0.11047389 -0.47798961 -0.87139053 -0.47798961 -0.79425534 0.37507916 -0.87139053 0.37507916 -0.31621855 +127.47595 7.24528 158.47722 +20 generate ? -0.65228577 -0.67805377 -0.33877183 -0.67805377 0.32222636 0.66061582 -0.33877183 0.66061582 -0.66994059 +143.88479 0.98973 145.70190 +21 generate ? -0.00030420 -0.98893291 -0.14836309 -0.14806215 0.14677239 -0.97802631 0.98897801 0.02166944 -0.14646819 82.97708 +81.66847 11.81285 +22 generate ? -0.77791960 -0.38681301 0.49519368 -0.38681301 -0.32626063 -0.86251359 0.49519368 -0.86251359 0.10418023 92.42401 +90.51192 29.25245 +23 generate ? -0.49690714 0.75267348 0.43193278 -0.81094381 -0.22554237 -0.53990812 -0.30895538 -0.61855742 0.72244951 76.75133 +97.72132 42.44269 +24 generate ? 0.45438351 0.85479496 -0.25072137 -0.83432020 0.30973796 -0.45603969 -0.31216250 0.41639882 0.85391252 57.61815 +93.33352 33.15511 +25 generate ? 0.76130101 -0.22157698 -0.60936394 -0.42463681 0.53984113 -0.72681162 0.49000445 0.81208078 0.31689185 61.46587 +83.41232 14.22483 +26 generate ? -0.01034316 0.99991266 0.00822739 -0.00222340 0.00820481 -0.99996387 -0.99994404 -0.01036108 0.00213834 72.38089 +72.72702 144.64067 +27 generate ? 0.72100935 0.32838703 -0.61017004 -0.41646499 -0.49841162 -0.76035700 -0.55380721 0.80233897 -0.22259773 64.44653 +85.23328 128.75892 +28 generate ? 0.37507792 -0.78315590 -0.49596713 -0.90865377 -0.20471156 -0.36392513 0.18347991 0.58716268 -0.78840035 81.10954 +92.00227 116.58865 +29 generate ? -0.57007196 -0.79860158 0.19301158 -0.79860158 0.48342148 -0.35852362 0.19301158 -0.35852362 -0.91334952 99.34222 +83.67948 124.94876 +30 generate ? -0.80827529 0.30339539 0.50462093 -0.23839680 0.61501104 -0.75161718 -0.53838464 -0.72781361 -0.42476974 93.94761 +71.76672 142.28587 +31 generate ? 0.15055672 0.97917667 0.13618265 -0.00688098 -0.13671158 0.99058700 0.98857742 -0.15007660 -0.01384515 51.47360 +-71.43832 2.21041 +32 generate ? 0.84795776 0.25671547 -0.46375080 0.31458839 0.46041958 0.83008912 0.42661667 -0.84977113 0.30965665 44.64928 +-82.98626 19.28859 +33 generate ? 0.45438351 -0.83432020 -0.31216250 0.85479496 0.30973796 0.41639882 -0.25072137 -0.45603969 0.85391252 62.03909 +-91.96638 28.69832 +34 generate ? -0.48625979 -0.78615613 0.38145768 0.86719160 -0.38051957 0.32122203 -0.10737855 0.48699425 0.86677935 79.61089 +-85.96846 17.43567 +35 generate ? -0.67403507 0.33464658 0.65855022 0.33464658 -0.65644055 0.67608984 0.65855022 0.67608984 0.33047562 73.08106 +-73.28141 1.06524 +36 generate ? -0.13990937 -0.99015642 0.00395304 0.15716654 -0.01826562 0.98740318 -0.97761140 0.13876824 0.15817499 82.00072 +-83.05001 131.70451 +37 generate ? -0.79104750 -0.19828949 0.57872716 0.48868961 0.36425266 0.79278147 -0.36800314 0.90994575 -0.19123915 87.31246 +-92.85177 113.06848 +38 generate ? -0.33255429 0.86480262 0.37619684 0.86480262 0.12051597 0.48743443 0.37619684 0.48743443 -0.78796168 68.93232 +-97.85003 102.63878 +39 generate ? 0.60194824 0.72996275 -0.32374789 0.76573018 -0.41263987 0.49334128 0.22652947 -0.54486945 -0.80734236 52.26103 +-91.13737 114.82889 +40 generate ? 0.72100935 -0.41646499 -0.55380721 0.32838703 -0.49841162 0.80233897 -0.61017004 -0.76035700 -0.22259773 60.33775 +-81.99045 132.79250 +41 generate ? -0.00030420 -0.14806215 0.98897801 -0.98893291 0.14677239 0.02166944 -0.14836309 -0.97802631 -0.14646819 0.43460 +69.81611 93.91486 +42 generate ? 0.30930030 0.45073272 0.83736094 -0.42590547 0.85294730 -0.30180363 -0.85025752 -0.26328865 0.45578639 +-10.90124 52.65896 100.89496 +43 generate ? 0.84795776 0.31458839 0.42661667 0.25671547 0.46041958 -0.84977113 -0.46375080 0.83008912 0.30965665 +-19.98303 43.13723 83.61930 +44 generate ? 0.87126187 -0.36834830 0.32437983 0.11557097 -0.48835081 -0.86496060 0.47701792 0.79109609 -0.38291107 +-14.26003 54.40962 65.96225 +45 generate ? 0.34700715 -0.65428207 0.67193825 -0.65428207 -0.68219543 -0.32638071 0.67193825 -0.32638071 -0.66481172 -1.64125 +70.89807 72.32526 +46 generate ? 0.15055672 -0.00688098 0.98857742 0.97917667 -0.13671158 -0.15007660 0.13618265 0.99058700 -0.01384515 +-10.42642 -59.83646 63.78666 +47 generate ? 0.49380115 0.37375827 0.78515297 0.37375827 -0.90648337 0.19645012 0.78515297 0.19645012 -0.58731777 +-20.43559 -41.29334 58.53693 +48 generate ? 0.87126187 0.11557097 0.47701792 -0.36834830 -0.48835081 0.79109609 0.32437983 -0.86496060 -0.38291107 +-25.32912 -30.86416 76.94552 +49 generate ? 0.76130101 -0.42463681 0.49000445 -0.22157698 0.53984113 0.81208078 -0.60936394 -0.72681162 0.31689185 +-18.34432 -42.96169 93.57239 +50 generate ? 0.31588073 -0.50031628 0.80616561 0.61123925 0.75716613 0.23040407 -0.72567620 0.41997986 0.54498714 -9.13394 +-60.86756 85.43977 +51 generate ? -0.13990937 0.15716654 -0.97761140 -0.99015642 -0.01826562 0.13876824 0.00395304 0.98740318 0.15817499 +153.28118 61.40017 60.84733 +52 generate ? -0.37465893 -0.32932750 -0.86670299 -0.49661989 0.86066556 -0.11235425 0.78294276 0.38832743 -0.48600663 +162.16963 44.01276 51.34658 +53 generate ? -0.80827529 -0.23839680 -0.53838464 0.30339539 0.61501104 -0.72781361 0.50462093 -0.75161718 -0.42476974 +169.64901 30.91700 66.97189 +54 generate ? -0.84151538 0.30429550 -0.44638114 0.30429550 -0.41574298 -0.85706594 -0.44638114 -0.85706594 0.25725836 +165.38308 40.21078 86.12961 +55 generate ? -0.42844252 0.54876709 -0.71783820 -0.49516349 -0.80712949 -0.32148890 -0.75581091 0.21770776 0.61753802 +155.26720 59.05042 82.34442 +56 generate ? -0.01034316 -0.00222340 -0.99994404 0.99991266 0.00820481 -0.01036108 0.00822739 -0.99996387 0.00213834 +145.54293 -71.47265 71.81959 +57 generate ? -0.42844252 -0.49516349 -0.75581091 0.54876709 -0.80712949 0.21770776 -0.71783820 -0.32148890 0.61753802 +157.99950 -55.47122 79.58997 +58 generate ? -0.91094434 -0.19176256 -0.36524996 -0.19176256 -0.58707982 0.78648866 -0.36524996 0.78648866 0.49802416 +164.49542 -43.28290 62.83173 +59 generate ? -0.79104750 0.48868961 -0.36800314 -0.19828949 0.36425266 0.90994575 0.57872716 0.79278147 -0.19123915 +156.05355 -51.75154 44.70419 +60 generate ? -0.23444536 0.60583125 -0.76026565 0.53820630 0.73215880 0.41746554 0.80954886 -0.31130691 -0.49771343 +144.34027 -69.17376 50.25899 +# +_database_PDB_matrix.entry_id 1F2N +_database_PDB_matrix.origx[1][1] 1.000000 +_database_PDB_matrix.origx[1][2] 0.000000 +_database_PDB_matrix.origx[1][3] 0.000000 +_database_PDB_matrix.origx[2][1] 0.000000 +_database_PDB_matrix.origx[2][2] 1.000000 +_database_PDB_matrix.origx[2][3] 0.000000 +_database_PDB_matrix.origx[3][1] 0.000000 +_database_PDB_matrix.origx[3][2] 0.000000 +_database_PDB_matrix.origx[3][3] 1.000000 +_database_PDB_matrix.origx_vector[1] 0.00000 +_database_PDB_matrix.origx_vector[2] 0.00000 +_database_PDB_matrix.origx_vector[3] 0.00000 +# +_struct.entry_id 1F2N +_struct.title 'RICE YELLOW MOTTLE VIRUS' +_struct.pdbx_model_details ? +_struct.pdbx_CASP_flag ? +_struct.pdbx_model_type_details ? +# +_struct_keywords.entry_id 1F2N +_struct_keywords.pdbx_keywords VIRUS +_struct_keywords.text +'PLANT VIRUS, CAPSID PROTEIN, COAT PROTEIN, BETA-ANNULUS, DOMAIN SWAPPING, Icosahedral virus, Virus' +# +loop_ +_struct_asym.id +_struct_asym.pdbx_blank_PDB_chainid_flag +_struct_asym.pdbx_modified +_struct_asym.entity_id +_struct_asym.details +A N N 1 ? +B N N 1 ? +C N N 1 ? +D N N 2 ? +E N N 2 ? +F N N 2 ? +G N N 3 ? +H N N 3 ? +I N N 3 ? +# +_struct_ref.id 1 +_struct_ref.db_name UNP +_struct_ref.db_code Q86527_9VIRU +_struct_ref.pdbx_db_accession Q86527 +_struct_ref.entity_id 1 +_struct_ref.pdbx_align_begin 2 +_struct_ref.pdbx_db_isoform ? +_struct_ref.pdbx_seq_one_letter_code ? +# +loop_ +_struct_ref_seq.align_id +_struct_ref_seq.ref_id +_struct_ref_seq.pdbx_PDB_id_code +_struct_ref_seq.pdbx_strand_id +_struct_ref_seq.seq_align_beg +_struct_ref_seq.pdbx_seq_align_beg_ins_code +_struct_ref_seq.seq_align_end +_struct_ref_seq.pdbx_seq_align_end_ins_code +_struct_ref_seq.pdbx_db_accession +_struct_ref_seq.db_align_beg +_struct_ref_seq.pdbx_db_align_beg_ins_code +_struct_ref_seq.db_align_end +_struct_ref_seq.pdbx_db_align_end_ins_code +_struct_ref_seq.pdbx_auth_seq_align_beg +_struct_ref_seq.pdbx_auth_seq_align_end +1 1 1F2N A 1 ? 238 ? Q86527 2 ? 239 ? 1 238 +2 1 1F2N B 1 ? 238 ? Q86527 2 ? 239 ? 1 238 +3 1 1F2N C 1 ? 238 ? Q86527 2 ? 239 ? 1 238 +# +loop_ _pdbx_struct_assembly.id _pdbx_struct_assembly.details _pdbx_struct_assembly.method_details @@ -6656,134 +1904,234 @@ _pdbx_struct_oper_list.matrix[3][1] _pdbx_struct_oper_list.matrix[3][2] _pdbx_struct_oper_list.matrix[3][3] _pdbx_struct_oper_list.vector[3] -P 'transform to point frame' ? ? -0.07048392 -0.99486793 -0.07259345 10.33613 0.99464927 -0.06458483 -0.08063265 -65.96991 -0.07553040 -0.07788833 0.99409686 -77.61930 -X0 'transform to crystal frame' ? ? 1.00000000 0.00000000 0.00000000 0.00000 0.00000000 1.00000000 0.00000000 0.00000 -0.00000000 0.00000000 1.00000000 0.00000 -1 'point symmetry operation' ? ? 1.00000000 0.00000000 0.00000000 0.00000 0.00000000 1.00000000 0.00000000 0.00000 -0.00000000 0.00000000 1.00000000 0.00000 -2 'point symmetry operation' ? ? 0.54724468 -0.80458246 0.23058694 15.93512 0.72326740 0.31595588 -0.61404898 -7.66651 -0.42119774 0.50281105 0.75483343 -12.60505 -3 'point symmetry operation' ? ? -0.18532883 -0.57857436 0.79429524 27.91731 0.36568878 -0.79085076 -0.49074107 9.17669 -0.91209920 0.19951639 0.35814559 -19.26273 -4 'point symmetry operation' ? ? -0.18532883 0.36568878 0.91209920 19.38759 -0.57857436 -0.79085076 0.19951639 27.25286 -0.79429524 -0.49074107 0.35814559 -10.77235 -5 'point symmetry operation' ? ? 0.54724468 0.72326740 0.42119774 2.13374 -0.80458246 0.31595588 0.50281105 21.58136 -0.23058694 -0.61404898 0.75483343 1.13267 -6 'point symmetry operation' ? ? -0.98859032 -0.01176587 0.15016908 132.69091 -0.01176587 -0.98786682 -0.15485709 12.04486 -0.15016908 -0.15485709 0.97645713 -9.13799 -7 'point symmetry operation' ? ? -0.48625979 0.86719160 -0.10737855 115.13491 -0.78615613 -0.38051957 0.48699425 21.38284 -0.38145768 0.32122203 0.86677935 -17.86610 -8 'point symmetry operation' ? ? 0.31588073 0.61123925 -0.72567620 102.09148 -0.50031628 0.75716612 0.41997986 5.63401 -0.80616561 0.23040407 0.54498713 -25.17597 -9 'point symmetry operation' ? ? 0.30930030 -0.42590547 -0.85025752 111.58620 0.45073272 0.85294730 -0.26328865 -13.43727 -0.83736094 -0.30180363 0.45578639 -20.96561 -10 'point symmetry operation' ? ? -0.49690714 -0.81094381 -0.30895538 130.49768 0.75267348 -0.22554237 -0.61855742 -9.47515 -0.43193278 -0.53990812 0.72244951 -11.05359 -11 'point symmetry operation' ? ? 0.97865435 -0.12847852 -0.16040242 13.18230 -0.12847852 -0.99165760 0.01041529 8.47490 --0.16040242 0.01041529 -0.98699675 155.82288 -12 'point symmetry operation' ? ? 0.37507792 -0.90865377 0.18347991 31.78414 -0.78315590 -0.20471156 0.58716268 13.89884 --0.49596713 -0.36392513 -0.78840035 165.62814 -13 'point symmetry operation' ? ? -0.37465893 -0.49661989 0.78294276 42.41448 -0.32932750 0.86066556 0.38832743 -4.41264 --0.86670299 -0.11235425 -0.48600663 170.45270 -14 'point symmetry operation' ? ? -0.23444536 0.53820630 0.80954886 30.38255 0.60583125 0.73215880 -0.31130691 -21.15370 --0.76026565 0.41746554 -0.49771343 163.62918 -15 'point symmetry operation' ? ? 0.60194824 0.76573018 0.22652947 12.31607 0.72996275 -0.41263987 -0.54486945 -13.18876 --0.32374789 0.49334128 -0.80734236 154.58746 -16 'point symmetry operation' ? ? -0.99006403 0.14024439 0.01023334 142.95908 0.14024439 0.97952441 0.14444179 -20.61259 -0.01023334 0.14444179 -0.98946038 143.68355 -17 'point symmetry operation' ? ? -0.43606281 0.84604463 -0.30668829 125.97811 0.84604463 0.26927525 -0.46010795 -27.70800 --0.30668829 -0.46010795 -0.83321244 155.21145 -18 'point symmetry operation' ? ? 0.24410703 0.46395500 -0.85156181 116.40901 0.46395500 -0.82698093 -0.31756621 -10.49089 --0.85156181 -0.31756621 -0.41712610 164.35444 -19 'point symmetry operation' ? ? 0.11047389 -0.47798961 -0.87139053 127.47595 -0.47798961 -0.79425534 0.37507916 7.24528 --0.87139053 0.37507916 -0.31621855 158.47722 -20 'point symmetry operation' ? ? -0.65228577 -0.67805377 -0.33877183 143.88479 -0.67805377 0.32222636 0.66061582 0.98973 --0.33877183 0.66061582 -0.66994059 145.70190 -21 'point symmetry operation' ? ? -0.00030420 -0.98893291 -0.14836309 82.97708 -0.14806215 0.14677239 -0.97802631 81.66847 -0.98897801 0.02166944 -0.14646819 11.81285 -22 'point symmetry operation' ? ? -0.77791960 -0.38681301 0.49519368 92.42401 -0.38681301 -0.32626063 -0.86251359 90.51192 -0.49519368 -0.86251359 0.10418023 29.25245 -23 'point symmetry operation' ? ? -0.49690714 0.75267348 0.43193278 76.75133 -0.81094381 -0.22554237 -0.53990812 97.72132 --0.30895538 -0.61855742 0.72244951 42.44269 -24 'point symmetry operation' ? ? 0.45438351 0.85479496 -0.25072137 57.61815 -0.83432020 0.30973796 -0.45603969 93.33352 --0.31216250 0.41639882 0.85391252 33.15511 -25 'point symmetry operation' ? ? 0.76130101 -0.22157698 -0.60936394 61.46587 -0.42463681 0.53984113 -0.72681162 83.41232 -0.49000445 0.81208078 0.31689185 14.22483 -26 'point symmetry operation' ? ? -0.01034316 0.99991266 0.00822739 72.38089 -0.00222340 0.00820481 -0.99996387 72.72702 --0.99994404 -0.01036108 0.00213834 144.64067 -27 'point symmetry operation' ? ? 0.72100935 0.32838703 -0.61017004 64.44653 -0.41646499 -0.49841162 -0.76035700 85.23328 --0.55380721 0.80233897 -0.22259773 128.75892 -28 'point symmetry operation' ? ? 0.37507792 -0.78315590 -0.49596713 81.10954 -0.90865377 -0.20471156 -0.36392513 92.00227 -0.18347991 0.58716268 -0.78840035 116.58865 -29 'point symmetry operation' ? ? -0.57007196 -0.79860158 0.19301158 99.34222 -0.79860158 0.48342148 -0.35852362 83.67948 -0.19301158 -0.35852362 -0.91334952 124.94876 -30 'point symmetry operation' ? ? -0.80827529 0.30339539 0.50462093 93.94761 -0.23839680 0.61501104 -0.75161718 71.76672 --0.53838464 -0.72781361 -0.42476974 142.28587 -31 'point symmetry operation' ? ? 0.15055672 0.97917667 0.13618265 51.47360 -0.00688098 -0.13671158 0.99058700 -71.43832 -0.98857742 -0.15007660 -0.01384515 2.21041 -32 'point symmetry operation' ? ? 0.84795776 0.25671547 -0.46375080 44.64928 0.31458839 0.46041958 0.83008912 -82.98626 -0.42661667 -0.84977113 0.30965665 19.28859 -33 'point symmetry operation' ? ? 0.45438351 -0.83432020 -0.31216250 62.03909 0.85479496 0.30973796 0.41639882 -91.96638 --0.25072137 -0.45603969 0.85391252 28.69832 -34 'point symmetry operation' ? ? -0.48625979 -0.78615613 0.38145768 79.61089 0.86719160 -0.38051957 0.32122203 -85.96846 --0.10737855 0.48699425 0.86677935 17.43567 -35 'point symmetry operation' ? ? -0.67403507 0.33464658 0.65855022 73.08106 0.33464658 -0.65644055 0.67608984 -73.28141 -0.65855022 0.67608984 0.33047562 1.06524 -36 'point symmetry operation' ? ? -0.13990937 -0.99015642 0.00395304 82.00072 0.15716654 -0.01826562 0.98740318 -83.05001 --0.97761140 0.13876824 0.15817499 131.70451 -37 'point symmetry operation' ? ? -0.79104750 -0.19828949 0.57872716 87.31246 0.48868961 0.36425266 0.79278147 -92.85177 --0.36800314 0.90994575 -0.19123915 113.06848 -38 'point symmetry operation' ? ? -0.33255429 0.86480262 0.37619684 68.93232 0.86480262 0.12051597 0.48743443 -97.85003 -0.37619684 0.48743443 -0.78796168 102.63878 -39 'point symmetry operation' ? ? 0.60194824 0.72996275 -0.32374789 52.26103 0.76573018 -0.41263987 0.49334128 -91.13737 -0.22652947 -0.54486945 -0.80734236 114.82889 -40 'point symmetry operation' ? ? 0.72100935 -0.41646499 -0.55380721 60.33775 0.32838703 -0.49841162 0.80233897 -81.99045 --0.61017004 -0.76035700 -0.22259773 132.79250 -41 'point symmetry operation' ? ? -0.00030420 -0.14806215 0.98897801 0.43460 -0.98893291 0.14677239 0.02166944 69.81611 --0.14836309 -0.97802631 -0.14646819 93.91486 -42 'point symmetry operation' ? ? 0.30930030 0.45073272 0.83736094 -10.90124 -0.42590547 0.85294730 -0.30180363 52.65896 --0.85025752 -0.26328865 0.45578639 100.89496 -43 'point symmetry operation' ? ? 0.84795776 0.31458839 0.42661667 -19.98303 0.25671547 0.46041958 -0.84977113 43.13723 --0.46375080 0.83008912 0.30965665 83.61930 -44 'point symmetry operation' ? ? 0.87126187 -0.36834830 0.32437983 -14.26003 0.11557097 -0.48835081 -0.86496060 54.40962 -0.47701792 0.79109609 -0.38291107 65.96225 -45 'point symmetry operation' ? ? 0.34700715 -0.65428207 0.67193825 -1.64125 -0.65428207 -0.68219543 -0.32638071 70.89807 -0.67193825 -0.32638071 -0.66481172 72.32526 -46 'point symmetry operation' ? ? 0.15055672 -0.00688098 0.98857742 -10.42642 0.97917667 -0.13671158 -0.15007660 -59.83646 -0.13618265 0.99058700 -0.01384515 63.78666 -47 'point symmetry operation' ? ? 0.49380115 0.37375827 0.78515297 -20.43559 0.37375827 -0.90648337 0.19645012 -41.29334 -0.78515297 0.19645012 -0.58731777 58.53693 -48 'point symmetry operation' ? ? 0.87126187 0.11557097 0.47701792 -25.32912 -0.36834830 -0.48835081 0.79109609 -30.86416 -0.32437983 -0.86496060 -0.38291107 76.94552 -49 'point symmetry operation' ? ? 0.76130101 -0.42463681 0.49000445 -18.34432 -0.22157698 0.53984113 0.81208078 -42.96169 --0.60936394 -0.72681162 0.31689185 93.57239 -50 'point symmetry operation' ? ? 0.31588073 -0.50031628 0.80616561 -9.13394 0.61123925 0.75716613 0.23040407 -60.86756 --0.72567620 0.41997986 0.54498714 85.43977 -51 'point symmetry operation' ? ? -0.13990937 0.15716654 -0.97761140 153.28118 -0.99015642 -0.01826562 0.13876824 61.40017 -0.00395304 0.98740318 0.15817499 60.84733 -52 'point symmetry operation' ? ? -0.37465893 -0.32932750 -0.86670299 162.16963 -0.49661989 0.86066556 -0.11235425 44.01276 -0.78294276 0.38832743 -0.48600663 51.34658 -53 'point symmetry operation' ? ? -0.80827529 -0.23839680 -0.53838464 169.64901 0.30339539 0.61501104 -0.72781361 30.91700 -0.50462093 -0.75161718 -0.42476974 66.97189 -54 'point symmetry operation' ? ? -0.84151538 0.30429550 -0.44638114 165.38308 0.30429550 -0.41574298 -0.85706594 40.21078 --0.44638114 -0.85706594 0.25725836 86.12961 -55 'point symmetry operation' ? ? -0.42844252 0.54876709 -0.71783820 155.26720 -0.49516349 -0.80712949 -0.32148890 59.05042 --0.75581091 0.21770776 0.61753802 82.34442 -56 'point symmetry operation' ? ? -0.01034316 -0.00222340 -0.99994404 145.54293 0.99991266 0.00820481 -0.01036108 -71.47265 -0.00822739 -0.99996387 0.00213834 71.81959 -57 'point symmetry operation' ? ? -0.42844252 -0.49516349 -0.75581091 157.99950 0.54876709 -0.80712949 0.21770776 -55.47122 --0.71783820 -0.32148890 0.61753802 79.58997 -58 'point symmetry operation' ? ? -0.91094434 -0.19176256 -0.36524996 164.49542 -0.19176256 -0.58707982 0.78648866 -43.28290 --0.36524996 0.78648866 0.49802416 62.83173 -59 'point symmetry operation' ? ? -0.79104750 0.48868961 -0.36800314 156.05355 -0.19828949 0.36425266 0.90994575 -51.75154 -0.57872716 0.79278147 -0.19123915 44.70419 -60 'point symmetry operation' ? ? -0.23444536 0.60583125 -0.76026565 144.34027 0.53820630 0.73215880 0.41746554 -69.17376 -0.80954886 -0.31130691 -0.49771343 50.25899 +P 'transform to point frame' ? ? -0.07048392 -0.99486793 -0.07259345 10.33613 0.99464927 -0.06458483 -0.08063265 +-65.96991 0.07553040 -0.07788833 0.99409686 -77.61930 +X0 'identity operation' 1_555 x,y,z 1.00000000 0.00000000 0.00000000 0.00000 0.00000000 1.00000000 0.00000000 +0.00000 0.00000000 0.00000000 1.00000000 0.00000 +1 'identity operation' 1_555 x,y,z 1.00000000 0.00000000 0.00000000 0.00000 0.00000000 1.00000000 0.00000000 +0.00000 0.00000000 0.00000000 1.00000000 0.00000 +2 'point symmetry operation' ? ? 0.54724468 -0.80458246 0.23058694 15.93512 0.72326740 0.31595588 -0.61404898 +-7.66651 0.42119774 0.50281105 0.75483343 -12.60505 +3 'point symmetry operation' ? ? -0.18532883 -0.57857436 0.79429524 27.91731 0.36568878 -0.79085076 -0.49074107 +9.17669 0.91209920 0.19951639 0.35814559 -19.26273 +4 'point symmetry operation' ? ? -0.18532883 0.36568878 0.91209920 19.38759 -0.57857436 -0.79085076 0.19951639 +27.25286 0.79429524 -0.49074107 0.35814559 -10.77235 +5 'point symmetry operation' ? ? 0.54724468 0.72326740 0.42119774 2.13374 -0.80458246 0.31595588 0.50281105 +21.58136 0.23058694 -0.61404898 0.75483343 1.13267 +6 'point symmetry operation' ? ? -0.98859032 -0.01176587 0.15016908 132.69091 -0.01176587 -0.98786682 -0.15485709 +12.04486 0.15016908 -0.15485709 0.97645713 -9.13799 +7 'point symmetry operation' ? ? -0.48625979 0.86719160 -0.10737855 115.13491 -0.78615613 -0.38051957 0.48699425 +21.38284 0.38145768 0.32122203 0.86677935 -17.86610 +8 'point symmetry operation' ? ? 0.31588073 0.61123925 -0.72567620 102.09148 -0.50031628 0.75716612 0.41997986 +5.63401 0.80616561 0.23040407 0.54498713 -25.17597 +9 'point symmetry operation' ? ? 0.30930030 -0.42590547 -0.85025752 111.58620 0.45073272 0.85294730 -0.26328865 +-13.43727 0.83736094 -0.30180363 0.45578639 -20.96561 +10 'point symmetry operation' ? ? -0.49690714 -0.81094381 -0.30895538 130.49768 0.75267348 -0.22554237 -0.61855742 +-9.47515 0.43193278 -0.53990812 0.72244951 -11.05359 +11 'point symmetry operation' ? ? 0.97865435 -0.12847852 -0.16040242 13.18230 -0.12847852 -0.99165760 0.01041529 +8.47490 -0.16040242 0.01041529 -0.98699675 155.82288 +12 'point symmetry operation' ? ? 0.37507792 -0.90865377 0.18347991 31.78414 -0.78315590 -0.20471156 0.58716268 +13.89884 -0.49596713 -0.36392513 -0.78840035 165.62814 +13 'point symmetry operation' ? ? -0.37465893 -0.49661989 0.78294276 42.41448 -0.32932750 0.86066556 0.38832743 +-4.41264 -0.86670299 -0.11235425 -0.48600663 170.45270 +14 'point symmetry operation' ? ? -0.23444536 0.53820630 0.80954886 30.38255 0.60583125 0.73215880 -0.31130691 +-21.15370 -0.76026565 0.41746554 -0.49771343 163.62918 +15 'point symmetry operation' ? ? 0.60194824 0.76573018 0.22652947 12.31607 0.72996275 -0.41263987 -0.54486945 +-13.18876 -0.32374789 0.49334128 -0.80734236 154.58746 +16 'point symmetry operation' ? ? -0.99006403 0.14024439 0.01023334 142.95908 0.14024439 0.97952441 0.14444179 +-20.61259 0.01023334 0.14444179 -0.98946038 143.68355 +17 'point symmetry operation' ? ? -0.43606281 0.84604463 -0.30668829 125.97811 0.84604463 0.26927525 -0.46010795 +-27.70800 -0.30668829 -0.46010795 -0.83321244 155.21145 +18 'point symmetry operation' ? ? 0.24410703 0.46395500 -0.85156181 116.40901 0.46395500 -0.82698093 -0.31756621 +-10.49089 -0.85156181 -0.31756621 -0.41712610 164.35444 +19 'point symmetry operation' ? ? 0.11047389 -0.47798961 -0.87139053 127.47595 -0.47798961 -0.79425534 0.37507916 +7.24528 -0.87139053 0.37507916 -0.31621855 158.47722 +20 'point symmetry operation' ? ? -0.65228577 -0.67805377 -0.33877183 143.88479 -0.67805377 0.32222636 0.66061582 +0.98973 -0.33877183 0.66061582 -0.66994059 145.70190 +21 'point symmetry operation' ? ? -0.00030420 -0.98893291 -0.14836309 82.97708 -0.14806215 0.14677239 -0.97802631 +81.66847 0.98897801 0.02166944 -0.14646819 11.81285 +22 'point symmetry operation' ? ? -0.77791960 -0.38681301 0.49519368 92.42401 -0.38681301 -0.32626063 -0.86251359 +90.51192 0.49519368 -0.86251359 0.10418023 29.25245 +23 'point symmetry operation' ? ? -0.49690714 0.75267348 0.43193278 76.75133 -0.81094381 -0.22554237 -0.53990812 +97.72132 -0.30895538 -0.61855742 0.72244951 42.44269 +24 'point symmetry operation' ? ? 0.45438351 0.85479496 -0.25072137 57.61815 -0.83432020 0.30973796 -0.45603969 +93.33352 -0.31216250 0.41639882 0.85391252 33.15511 +25 'point symmetry operation' ? ? 0.76130101 -0.22157698 -0.60936394 61.46587 -0.42463681 0.53984113 -0.72681162 +83.41232 0.49000445 0.81208078 0.31689185 14.22483 +26 'point symmetry operation' ? ? -0.01034316 0.99991266 0.00822739 72.38089 -0.00222340 0.00820481 -0.99996387 +72.72702 -0.99994404 -0.01036108 0.00213834 144.64067 +27 'point symmetry operation' ? ? 0.72100935 0.32838703 -0.61017004 64.44653 -0.41646499 -0.49841162 -0.76035700 +85.23328 -0.55380721 0.80233897 -0.22259773 128.75892 +28 'point symmetry operation' ? ? 0.37507792 -0.78315590 -0.49596713 81.10954 -0.90865377 -0.20471156 -0.36392513 +92.00227 0.18347991 0.58716268 -0.78840035 116.58865 +29 'point symmetry operation' ? ? -0.57007196 -0.79860158 0.19301158 99.34222 -0.79860158 0.48342148 -0.35852362 +83.67948 0.19301158 -0.35852362 -0.91334952 124.94876 +30 'point symmetry operation' ? ? -0.80827529 0.30339539 0.50462093 93.94761 -0.23839680 0.61501104 -0.75161718 +71.76672 -0.53838464 -0.72781361 -0.42476974 142.28587 +31 'point symmetry operation' ? ? 0.15055672 0.97917667 0.13618265 51.47360 -0.00688098 -0.13671158 0.99058700 +-71.43832 0.98857742 -0.15007660 -0.01384515 2.21041 +32 'point symmetry operation' ? ? 0.84795776 0.25671547 -0.46375080 44.64928 0.31458839 0.46041958 0.83008912 +-82.98626 0.42661667 -0.84977113 0.30965665 19.28859 +33 'point symmetry operation' ? ? 0.45438351 -0.83432020 -0.31216250 62.03909 0.85479496 0.30973796 0.41639882 +-91.96638 -0.25072137 -0.45603969 0.85391252 28.69832 +34 'point symmetry operation' ? ? -0.48625979 -0.78615613 0.38145768 79.61089 0.86719160 -0.38051957 0.32122203 +-85.96846 -0.10737855 0.48699425 0.86677935 17.43567 +35 'point symmetry operation' ? ? -0.67403507 0.33464658 0.65855022 73.08106 0.33464658 -0.65644055 0.67608984 +-73.28141 0.65855022 0.67608984 0.33047562 1.06524 +36 'point symmetry operation' ? ? -0.13990937 -0.99015642 0.00395304 82.00072 0.15716654 -0.01826562 0.98740318 +-83.05001 -0.97761140 0.13876824 0.15817499 131.70451 +37 'point symmetry operation' ? ? -0.79104750 -0.19828949 0.57872716 87.31246 0.48868961 0.36425266 0.79278147 +-92.85177 -0.36800314 0.90994575 -0.19123915 113.06848 +38 'point symmetry operation' ? ? -0.33255429 0.86480262 0.37619684 68.93232 0.86480262 0.12051597 0.48743443 +-97.85003 0.37619684 0.48743443 -0.78796168 102.63878 +39 'point symmetry operation' ? ? 0.60194824 0.72996275 -0.32374789 52.26103 0.76573018 -0.41263987 0.49334128 +-91.13737 0.22652947 -0.54486945 -0.80734236 114.82889 +40 'point symmetry operation' ? ? 0.72100935 -0.41646499 -0.55380721 60.33775 0.32838703 -0.49841162 0.80233897 +-81.99045 -0.61017004 -0.76035700 -0.22259773 132.79250 +41 'point symmetry operation' ? ? -0.00030420 -0.14806215 0.98897801 0.43460 -0.98893291 0.14677239 0.02166944 +69.81611 -0.14836309 -0.97802631 -0.14646819 93.91486 +42 'point symmetry operation' ? ? 0.30930030 0.45073272 0.83736094 -10.90124 -0.42590547 0.85294730 -0.30180363 +52.65896 -0.85025752 -0.26328865 0.45578639 100.89496 +43 'point symmetry operation' ? ? 0.84795776 0.31458839 0.42661667 -19.98303 0.25671547 0.46041958 -0.84977113 +43.13723 -0.46375080 0.83008912 0.30965665 83.61930 +44 'point symmetry operation' ? ? 0.87126187 -0.36834830 0.32437983 -14.26003 0.11557097 -0.48835081 -0.86496060 +54.40962 0.47701792 0.79109609 -0.38291107 65.96225 +45 'point symmetry operation' ? ? 0.34700715 -0.65428207 0.67193825 -1.64125 -0.65428207 -0.68219543 -0.32638071 +70.89807 0.67193825 -0.32638071 -0.66481172 72.32526 +46 'point symmetry operation' ? ? 0.15055672 -0.00688098 0.98857742 -10.42642 0.97917667 -0.13671158 -0.15007660 +-59.83646 0.13618265 0.99058700 -0.01384515 63.78666 +47 'point symmetry operation' ? ? 0.49380115 0.37375827 0.78515297 -20.43559 0.37375827 -0.90648337 0.19645012 +-41.29334 0.78515297 0.19645012 -0.58731777 58.53693 +48 'point symmetry operation' ? ? 0.87126187 0.11557097 0.47701792 -25.32912 -0.36834830 -0.48835081 0.79109609 +-30.86416 0.32437983 -0.86496060 -0.38291107 76.94552 +49 'point symmetry operation' ? ? 0.76130101 -0.42463681 0.49000445 -18.34432 -0.22157698 0.53984113 0.81208078 +-42.96169 -0.60936394 -0.72681162 0.31689185 93.57239 +50 'point symmetry operation' ? ? 0.31588073 -0.50031628 0.80616561 -9.13394 0.61123925 0.75716613 0.23040407 +-60.86756 -0.72567620 0.41997986 0.54498714 85.43977 +51 'point symmetry operation' ? ? -0.13990937 0.15716654 -0.97761140 153.28118 -0.99015642 -0.01826562 0.13876824 +61.40017 0.00395304 0.98740318 0.15817499 60.84733 +52 'point symmetry operation' ? ? -0.37465893 -0.32932750 -0.86670299 162.16963 -0.49661989 0.86066556 -0.11235425 +44.01276 0.78294276 0.38832743 -0.48600663 51.34658 +53 'point symmetry operation' ? ? -0.80827529 -0.23839680 -0.53838464 169.64901 0.30339539 0.61501104 -0.72781361 +30.91700 0.50462093 -0.75161718 -0.42476974 66.97189 +54 'point symmetry operation' ? ? -0.84151538 0.30429550 -0.44638114 165.38308 0.30429550 -0.41574298 -0.85706594 +40.21078 -0.44638114 -0.85706594 0.25725836 86.12961 +55 'point symmetry operation' ? ? -0.42844252 0.54876709 -0.71783820 155.26720 -0.49516349 -0.80712949 -0.32148890 +59.05042 -0.75581091 0.21770776 0.61753802 82.34442 +56 'point symmetry operation' ? ? -0.01034316 -0.00222340 -0.99994404 145.54293 0.99991266 0.00820481 -0.01036108 +-71.47265 0.00822739 -0.99996387 0.00213834 71.81959 +57 'point symmetry operation' ? ? -0.42844252 -0.49516349 -0.75581091 157.99950 0.54876709 -0.80712949 0.21770776 +-55.47122 -0.71783820 -0.32148890 0.61753802 79.58997 +58 'point symmetry operation' ? ? -0.91094434 -0.19176256 -0.36524996 164.49542 -0.19176256 -0.58707982 0.78648866 +-43.28290 -0.36524996 0.78648866 0.49802416 62.83173 +59 'point symmetry operation' ? ? -0.79104750 0.48868961 -0.36800314 156.05355 -0.19828949 0.36425266 0.90994575 +-51.75154 0.57872716 0.79278147 -0.19123915 44.70419 +60 'point symmetry operation' ? ? -0.23444536 0.60583125 -0.76026565 144.34027 0.53820630 0.73215880 0.41746554 +-69.17376 0.80954886 -0.31130691 -0.49771343 50.25899 +# +_struct_biol.id 1 +# +loop_ +_struct_conf.conf_type_id +_struct_conf.id +_struct_conf.pdbx_PDB_helix_id +_struct_conf.beg_label_comp_id +_struct_conf.beg_label_asym_id +_struct_conf.beg_label_seq_id +_struct_conf.pdbx_beg_PDB_ins_code +_struct_conf.end_label_comp_id +_struct_conf.end_label_asym_id +_struct_conf.end_label_seq_id +_struct_conf.pdbx_end_PDB_ins_code +_struct_conf.beg_auth_comp_id +_struct_conf.beg_auth_asym_id +_struct_conf.beg_auth_seq_id +_struct_conf.end_auth_comp_id +_struct_conf.end_auth_asym_id +_struct_conf.end_auth_seq_id +_struct_conf.pdbx_PDB_helix_class +_struct_conf.details +_struct_conf.pdbx_PDB_helix_length +HELX_P HELX_P1 1 VAL A 81 ? ASN A 84 ? VAL A 81 ASN A 84 5 ? 4 +HELX_P HELX_P2 2 LEU A 85 ? ARG A 93 ? LEU A 85 ARG A 93 1 ? 9 +HELX_P HELX_P3 3 TYR A 134 ? ARG A 140 ? TYR A 134 ARG A 140 1 ? 7 +HELX_P HELX_P4 4 GLY A 152 ? LEU A 159 ? GLY A 152 LEU A 159 5 ? 8 +HELX_P HELX_P5 5 ASP A 191 ? ASN A 196 ? ASP A 191 ASN A 196 1 ? 6 +HELX_P HELX_P6 6 ASP A 233 ? ASN A 237 ? ASP A 233 ASN A 237 5 ? 5 +HELX_P HELX_P7 7 VAL B 81 ? ASN B 84 ? VAL B 81 ASN B 84 5 ? 4 +HELX_P HELX_P8 8 LEU B 85 ? ARG B 93 ? LEU B 85 ARG B 93 1 ? 9 +HELX_P HELX_P9 9 TYR B 134 ? THR B 141 ? TYR B 134 THR B 141 1 ? 8 +HELX_P HELX_P10 10 GLY B 152 ? GLU B 154 ? GLY B 152 GLU B 154 5 ? 3 +HELX_P HELX_P11 11 GLY B 155 ? SER B 160 ? GLY B 155 SER B 160 1 ? 6 +HELX_P HELX_P12 12 ASP B 191 ? THR B 197 ? ASP B 191 THR B 197 1 ? 7 +HELX_P HELX_P13 13 VAL C 81 ? ASN C 84 ? VAL C 81 ASN C 84 5 ? 4 +HELX_P HELX_P14 14 LEU C 85 ? ARG C 93 ? LEU C 85 ARG C 93 1 ? 9 +HELX_P HELX_P15 15 TYR C 134 ? ARG C 140 ? TYR C 134 ARG C 140 1 ? 7 +HELX_P HELX_P16 16 GLY C 152 ? LEU C 158 ? GLY C 152 LEU C 158 5 ? 7 +HELX_P HELX_P17 17 SER C 163 ? ALA C 167 ? SER C 163 ALA C 167 5 ? 5 +HELX_P HELX_P18 18 ASP C 191 ? THR C 197 ? ASP C 191 THR C 197 1 ? 7 +# +_struct_conf_type.id HELX_P +_struct_conf_type.criteria ? +_struct_conf_type.reference ? +# +loop_ +_struct_conn.id +_struct_conn.conn_type_id +_struct_conn.pdbx_leaving_atom_flag +_struct_conn.pdbx_PDB_id +_struct_conn.ptnr1_label_asym_id +_struct_conn.ptnr1_label_comp_id +_struct_conn.ptnr1_label_seq_id +_struct_conn.ptnr1_label_atom_id +_struct_conn.pdbx_ptnr1_label_alt_id +_struct_conn.pdbx_ptnr1_PDB_ins_code +_struct_conn.pdbx_ptnr1_standard_comp_id +_struct_conn.ptnr1_symmetry +_struct_conn.ptnr2_label_asym_id +_struct_conn.ptnr2_label_comp_id +_struct_conn.ptnr2_label_seq_id +_struct_conn.ptnr2_label_atom_id +_struct_conn.pdbx_ptnr2_label_alt_id +_struct_conn.pdbx_ptnr2_PDB_ins_code +_struct_conn.ptnr1_auth_asym_id +_struct_conn.ptnr1_auth_comp_id +_struct_conn.ptnr1_auth_seq_id +_struct_conn.ptnr2_auth_asym_id +_struct_conn.ptnr2_auth_comp_id +_struct_conn.ptnr2_auth_seq_id +_struct_conn.ptnr2_symmetry +_struct_conn.pdbx_ptnr3_label_atom_id +_struct_conn.pdbx_ptnr3_label_seq_id +_struct_conn.pdbx_ptnr3_label_comp_id +_struct_conn.pdbx_ptnr3_label_asym_id +_struct_conn.pdbx_ptnr3_label_alt_id +_struct_conn.pdbx_ptnr3_PDB_ins_code +_struct_conn.details +_struct_conn.pdbx_dist_value +_struct_conn.pdbx_value_order +_struct_conn.pdbx_role +metalc1 metalc ? ? A ASP 126 OD2 ? ? ? 1_555 D CA . CA ? ? A ASP 126 A CA 1002 1_555 ? ? ? ? ? ? ? 2.420 ? ? +metalc2 metalc ? ? A ASP 129 OD1 ? ? ? 1_555 D CA . CA ? ? A ASP 129 A CA 1002 1_555 ? ? ? ? ? ? ? 2.488 ? ? +metalc3 metalc ? ? A ASP 129 OD2 ? ? ? 1_555 D CA . CA ? ? A ASP 129 A CA 1002 1_555 ? ? ? ? ? ? ? 3.259 ? ? +metalc4 metalc ? ? A VAL 182 O ? ? ? 1_555 F CA . CA ? ? A VAL 182 C CA 1001 1_555 ? ? ? ? ? ? ? 2.387 ? ? +metalc5 metalc ? ? A ASN 237 OD1 ? ? ? 1_555 F CA . CA ? ? A ASN 237 C CA 1001 1_555 ? ? ? ? ? ? ? 2.504 ? ? +metalc6 metalc ? ? A THR 238 O ? ? ? 1_555 F CA . CA ? ? A THR 238 C CA 1001 1_555 ? ? ? ? ? ? ? 2.388 ? ? +metalc7 metalc ? ? D CA . CA ? ? ? 1_555 B VAL 182 O ? ? A CA 1002 B VAL 182 1_555 ? ? ? ? ? ? ? 2.361 ? ? +metalc8 metalc ? ? D CA . CA ? ? ? 1_555 B ASN 237 OD1 ? ? A CA 1002 B ASN 237 1_555 ? ? ? ? ? ? ? 2.560 ? ? +metalc9 metalc ? ? D CA . CA ? ? ? 1_555 B THR 238 O ? ? A CA 1002 B THR 238 1_555 ? ? ? ? ? ? ? 2.462 ? ? +metalc10 metalc ? ? B ASP 126 OD2 ? ? ? 1_555 E CA . CA ? ? B ASP 126 B CA 1003 1_555 ? ? ? ? ? ? ? 2.472 ? ? +metalc11 metalc ? ? B ASP 129 OD1 ? ? ? 1_555 E CA . CA ? ? B ASP 129 B CA 1003 1_555 ? ? ? ? ? ? ? 2.458 ? ? +metalc12 metalc ? ? E CA . CA ? ? ? 1_555 C VAL 182 O ? ? B CA 1003 C VAL 182 1_555 ? ? ? ? ? ? ? 2.380 ? ? +metalc13 metalc ? ? E CA . CA ? ? ? 1_555 C ASN 237 OD1 ? ? B CA 1003 C ASN 237 1_555 ? ? ? ? ? ? ? 2.590 ? ? +metalc14 metalc ? ? E CA . CA ? ? ? 1_555 C THR 238 O ? ? B CA 1003 C THR 238 1_555 ? ? ? ? ? ? ? 2.509 ? ? +metalc15 metalc ? ? C ASP 126 OD2 ? ? ? 1_555 F CA . CA ? ? C ASP 126 C CA 1001 1_555 ? ? ? ? ? ? ? 2.447 ? ? +metalc16 metalc ? ? C ASP 129 OD1 ? ? ? 1_555 F CA . CA ? ? C ASP 129 C CA 1001 1_555 ? ? ? ? ? ? ? 2.516 ? ? +metalc17 metalc ? ? C ASP 129 OD2 ? ? ? 1_555 F CA . CA ? ? C ASP 129 C CA 1001 1_555 ? ? ? ? ? ? ? 3.234 ? ? # -_pdbx_point_symmetry.entry_id 1F2N -_pdbx_point_symmetry.Schoenflies_symbol I -_pdbx_point_symmetry.H-M_notation 532 +_struct_conn_type.id metalc +_struct_conn_type.criteria ? +_struct_conn_type.reference ? # loop_ _pdbx_struct_conn_angle.id @@ -6822,489 +2170,5994 @@ _pdbx_struct_conn_angle.ptnr3_PDB_ins_code _pdbx_struct_conn_angle.ptnr3_symmetry _pdbx_struct_conn_angle.value _pdbx_struct_conn_angle.value_esd -1 O ? B VAL 182 ? B VAL 182 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 O ? B THR 238 ? B THR 238 ? 1_555 91.8 ? -2 O ? B VAL 182 ? B VAL 182 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 OD2 ? A ASP 126 ? A ASP 126 ? 1_555 93.0 ? -3 O ? B THR 238 ? B THR 238 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 OD2 ? A ASP 126 ? A ASP 126 ? 1_555 81.8 ? -4 O ? B VAL 182 ? B VAL 182 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 OD1 ? A ASP 129 ? A ASP 129 ? 1_555 164.2 ? -5 O ? B THR 238 ? B THR 238 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 OD1 ? A ASP 129 ? A ASP 129 ? 1_555 84.7 ? -6 OD2 ? A ASP 126 ? A ASP 126 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 OD1 ? A ASP 129 ? A ASP 129 ? 1_555 101.8 ? -7 O ? B VAL 182 ? B VAL 182 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 OD1 ? B ASN 237 ? B ASN 237 ? 1_555 81.0 ? -8 O ? B THR 238 ? B THR 238 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 OD1 ? B ASN 237 ? B ASN 237 ? 1_555 86.3 ? -9 OD2 ? A ASP 126 ? A ASP 126 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 OD1 ? B ASN 237 ? B ASN 237 ? 1_555 166.5 ? -10 OD1 ? A ASP 129 ? A ASP 129 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 OD1 ? B ASN 237 ? B ASN 237 ? 1_555 83.4 ? -11 O ? B VAL 182 ? B VAL 182 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 OD2 ? A ASP 129 ? A ASP 129 ? 1_555 143.1 ? -12 O ? B THR 238 ? B THR 238 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 OD2 ? A ASP 129 ? A ASP 129 ? 1_555 125.1 ? -13 OD2 ? A ASP 126 ? A ASP 126 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 OD2 ? A ASP 129 ? A ASP 129 ? 1_555 93.3 ? -14 OD1 ? A ASP 129 ? A ASP 129 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 OD2 ? A ASP 129 ? A ASP 129 ? 1_555 42.6 ? -15 OD1 ? B ASN 237 ? B ASN 237 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 OD2 ? A ASP 129 ? A ASP 129 ? 1_555 98.7 ? -16 OD1 ? B ASP 129 ? B ASP 129 ? 1_555 CA ? E CA . ? B CA 1003 ? 1_555 OD1 ? C ASN 237 ? C ASN 237 ? 1_555 91.6 ? -17 OD1 ? B ASP 129 ? B ASP 129 ? 1_555 CA ? E CA . ? B CA 1003 ? 1_555 OD2 ? B ASP 126 ? B ASP 126 ? 1_555 99.9 ? -18 OD1 ? C ASN 237 ? C ASN 237 ? 1_555 CA ? E CA . ? B CA 1003 ? 1_555 OD2 ? B ASP 126 ? B ASP 126 ? 1_555 162.3 ? -19 OD1 ? B ASP 129 ? B ASP 129 ? 1_555 CA ? E CA . ? B CA 1003 ? 1_555 O ? C VAL 182 ? C VAL 182 ? 1_555 172.2 ? -20 OD1 ? C ASN 237 ? C ASN 237 ? 1_555 CA ? E CA . ? B CA 1003 ? 1_555 O ? C VAL 182 ? C VAL 182 ? 1_555 81.0 ? -21 OD2 ? B ASP 126 ? B ASP 126 ? 1_555 CA ? E CA . ? B CA 1003 ? 1_555 O ? C VAL 182 ? C VAL 182 ? 1_555 87.0 ? -22 OD1 ? B ASP 129 ? B ASP 129 ? 1_555 CA ? E CA . ? B CA 1003 ? 1_555 O ? C THR 238 ? C THR 238 ? 1_555 92.5 ? -23 OD1 ? C ASN 237 ? C ASN 237 ? 1_555 CA ? E CA . ? B CA 1003 ? 1_555 O ? C THR 238 ? C THR 238 ? 1_555 85.6 ? -24 OD2 ? B ASP 126 ? B ASP 126 ? 1_555 CA ? E CA . ? B CA 1003 ? 1_555 O ? C THR 238 ? C THR 238 ? 1_555 80.4 ? -25 O ? C VAL 182 ? C VAL 182 ? 1_555 CA ? E CA . ? B CA 1003 ? 1_555 O ? C THR 238 ? C THR 238 ? 1_555 85.0 ? -26 O ? A VAL 182 ? A VAL 182 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 O ? A THR 238 ? A THR 238 ? 1_555 82.4 ? -27 O ? A VAL 182 ? A VAL 182 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 OD2 ? C ASP 126 ? C ASP 126 ? 1_555 93.2 ? -28 O ? A THR 238 ? A THR 238 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 OD2 ? C ASP 126 ? C ASP 126 ? 1_555 72.7 ? -29 O ? A VAL 182 ? A VAL 182 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 OD1 ? A ASN 237 ? A ASN 237 ? 1_555 83.4 ? -30 O ? A THR 238 ? A THR 238 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 OD1 ? A ASN 237 ? A ASN 237 ? 1_555 82.6 ? -31 OD2 ? C ASP 126 ? C ASP 126 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 OD1 ? A ASN 237 ? A ASN 237 ? 1_555 155.3 ? -32 O ? A VAL 182 ? A VAL 182 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 OD1 ? C ASP 129 ? C ASP 129 ? 1_555 161.5 ? -33 O ? A THR 238 ? A THR 238 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 OD1 ? C ASP 129 ? C ASP 129 ? 1_555 81.8 ? -34 OD2 ? C ASP 126 ? C ASP 126 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 OD1 ? C ASP 129 ? C ASP 129 ? 1_555 91.3 ? -35 OD1 ? A ASN 237 ? A ASN 237 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 OD1 ? C ASP 129 ? C ASP 129 ? 1_555 85.2 ? -36 O ? A VAL 182 ? A VAL 182 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 OD2 ? C ASP 129 ? C ASP 129 ? 1_555 154.3 ? -37 O ? A THR 238 ? A THR 238 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 OD2 ? C ASP 129 ? C ASP 129 ? 1_555 123.2 ? -38 OD2 ? C ASP 126 ? C ASP 126 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 OD2 ? C ASP 129 ? C ASP 129 ? 1_555 92.5 ? -39 OD1 ? A ASN 237 ? A ASN 237 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 OD2 ? C ASP 129 ? C ASP 129 ? 1_555 101.2 ? -40 OD1 ? C ASP 129 ? C ASP 129 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 OD2 ? C ASP 129 ? C ASP 129 ? 1_555 43.0 ? -# -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 2000-11-01 -2 'Structure model' 1 1 2008-04-27 -3 'Structure model' 1 2 2011-07-13 -# -_pdbx_audit_revision_details.ordinal 1 -_pdbx_audit_revision_details.revision_ordinal 1 -_pdbx_audit_revision_details.data_content_type 'Structure model' -_pdbx_audit_revision_details.provider repository -_pdbx_audit_revision_details.type 'Initial release' -_pdbx_audit_revision_details.description ? -# -loop_ -_pdbx_audit_revision_group.ordinal -_pdbx_audit_revision_group.revision_ordinal -_pdbx_audit_revision_group.data_content_type -_pdbx_audit_revision_group.group -1 2 'Structure model' 'Version format compliance' -2 3 'Structure model' 'Version format compliance' -# -loop_ -_software.name -_software.classification -_software.version -_software.citation_id -_software.pdbx_ordinal -GLRF phasing . ? 1 -X-PLOR refinement 3.851 ? 2 -DENZO 'data reduction' . ? 3 -SCALEPACK 'data scaling' . ? 4 -# -loop_ -_pdbx_validate_torsion.id -_pdbx_validate_torsion.PDB_model_num -_pdbx_validate_torsion.auth_comp_id -_pdbx_validate_torsion.auth_asym_id -_pdbx_validate_torsion.auth_seq_id -_pdbx_validate_torsion.PDB_ins_code -_pdbx_validate_torsion.label_alt_id -_pdbx_validate_torsion.phi -_pdbx_validate_torsion.psi -1 1 SER A 52 ? ? 54.78 78.15 -2 1 PRO A 86 ? ? -27.44 -62.77 -3 1 ARG A 102 ? ? -127.50 -72.39 -4 1 TRP A 103 ? ? 49.20 85.66 -5 1 GLU A 110 ? ? -150.78 47.52 -6 1 ALA A 113 ? ? -69.90 9.14 -7 1 SER A 163 ? ? 61.47 77.08 -8 1 ARG A 229 ? ? -123.00 -72.71 -9 1 SER B 52 ? ? 87.60 68.70 -10 1 THR B 54 ? ? -161.07 108.88 -11 1 ARG B 102 ? ? -126.07 -67.04 -12 1 TRP B 103 ? ? 43.50 87.66 -13 1 GLU B 110 ? ? -158.57 51.42 -14 1 ALA B 153 ? ? -35.86 -37.20 -15 1 SER B 163 ? ? -146.66 45.59 -16 1 ALA B 164 ? ? -32.55 89.49 -17 1 ARG B 229 ? ? -119.10 -79.30 -18 1 ALA C 37 ? ? -151.85 -154.95 -19 1 GLN C 38 ? ? -176.19 106.25 -20 1 PHE C 83 ? ? -58.70 -8.48 -21 1 ARG C 102 ? ? -130.61 -61.70 -22 1 TRP C 103 ? ? 37.60 88.36 -23 1 SER C 160 ? ? -114.18 -99.82 -24 1 SER C 163 ? ? 79.30 69.61 -25 1 ARG C 176 ? ? 73.72 -2.50 -26 1 SER C 189 ? ? -83.37 42.96 -27 1 ASP C 230 ? ? 64.66 91.21 -# -loop_ -_pdbx_validate_planes.id -_pdbx_validate_planes.PDB_model_num -_pdbx_validate_planes.auth_comp_id -_pdbx_validate_planes.auth_asym_id -_pdbx_validate_planes.auth_seq_id -_pdbx_validate_planes.PDB_ins_code -_pdbx_validate_planes.label_alt_id -_pdbx_validate_planes.rmsd -_pdbx_validate_planes.type -1 1 TYR A 134 ? ? 0.073 'SIDE CHAIN' -2 1 TYR C 134 ? ? 0.069 'SIDE CHAIN' -# -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 ALA 1 ? A ALA 1 -2 1 Y 1 A ARG 2 ? A ARG 2 -3 1 Y 1 A LYS 3 ? A LYS 3 -4 1 Y 1 A GLY 4 ? A GLY 4 -5 1 Y 1 A LYS 5 ? A LYS 5 -6 1 Y 1 A LYS 6 ? A LYS 6 -7 1 Y 1 A THR 7 ? A THR 7 -8 1 Y 1 A ASN 8 ? A ASN 8 -9 1 Y 1 A SER 9 ? A SER 9 -10 1 Y 1 A ASN 10 ? A ASN 10 -11 1 Y 1 A GLN 11 ? A GLN 11 -12 1 Y 1 A GLY 12 ? A GLY 12 -13 1 Y 1 A GLN 13 ? A GLN 13 -14 1 Y 1 A GLN 14 ? A GLN 14 -15 1 Y 1 A GLY 15 ? A GLY 15 -16 1 Y 1 A LYS 16 ? A LYS 16 -17 1 Y 1 A ARG 17 ? A ARG 17 -18 1 Y 1 A LYS 18 ? A LYS 18 -19 1 Y 1 A SER 19 ? A SER 19 -20 1 Y 1 A ARG 20 ? A ARG 20 -21 1 Y 1 A ARG 21 ? A ARG 21 -22 1 Y 1 A PRO 22 ? A PRO 22 -23 1 Y 1 A ARG 23 ? A ARG 23 -24 1 Y 1 A GLY 24 ? A GLY 24 -25 1 Y 1 A ARG 25 ? A ARG 25 -26 1 Y 1 A SER 26 ? A SER 26 -27 1 Y 1 A ALA 27 ? A ALA 27 -28 1 Y 1 A GLU 28 ? A GLU 28 -29 1 Y 1 A PRO 29 ? A PRO 29 -30 1 Y 1 A GLN 30 ? A GLN 30 -31 1 Y 1 A LEU 31 ? A LEU 31 -32 1 Y 1 A GLN 32 ? A GLN 32 -33 1 Y 1 A ARG 33 ? A ARG 33 -34 1 Y 1 A ALA 34 ? A ALA 34 -35 1 Y 1 A PRO 35 ? A PRO 35 -36 1 Y 1 A VAL 36 ? A VAL 36 -37 1 Y 1 A ALA 37 ? A ALA 37 -38 1 Y 1 A GLN 38 ? A GLN 38 -39 1 Y 1 A ALA 39 ? A ALA 39 -40 1 Y 1 A SER 40 ? A SER 40 -41 1 Y 1 A ARG 41 ? A ARG 41 -42 1 Y 1 A ILE 42 ? A ILE 42 -43 1 Y 1 A SER 43 ? A SER 43 -44 1 Y 1 A GLY 44 ? A GLY 44 -45 1 Y 1 A THR 45 ? A THR 45 -46 1 Y 1 A VAL 46 ? A VAL 46 -47 1 Y 1 A PRO 47 ? A PRO 47 -48 1 Y 1 A GLY 48 ? A GLY 48 -49 1 Y 1 A PRO 49 ? A PRO 49 -50 1 Y 1 B ALA 1 ? B ALA 1 -51 1 Y 1 B ARG 2 ? B ARG 2 -52 1 Y 1 B LYS 3 ? B LYS 3 -53 1 Y 1 B GLY 4 ? B GLY 4 -54 1 Y 1 B LYS 5 ? B LYS 5 -55 1 Y 1 B LYS 6 ? B LYS 6 -56 1 Y 1 B THR 7 ? B THR 7 -57 1 Y 1 B ASN 8 ? B ASN 8 -58 1 Y 1 B SER 9 ? B SER 9 -59 1 Y 1 B ASN 10 ? B ASN 10 -60 1 Y 1 B GLN 11 ? B GLN 11 -61 1 Y 1 B GLY 12 ? B GLY 12 -62 1 Y 1 B GLN 13 ? B GLN 13 -63 1 Y 1 B GLN 14 ? B GLN 14 -64 1 Y 1 B GLY 15 ? B GLY 15 -65 1 Y 1 B LYS 16 ? B LYS 16 -66 1 Y 1 B ARG 17 ? B ARG 17 -67 1 Y 1 B LYS 18 ? B LYS 18 -68 1 Y 1 B SER 19 ? B SER 19 -69 1 Y 1 B ARG 20 ? B ARG 20 -70 1 Y 1 B ARG 21 ? B ARG 21 -71 1 Y 1 B PRO 22 ? B PRO 22 -72 1 Y 1 B ARG 23 ? B ARG 23 -73 1 Y 1 B GLY 24 ? B GLY 24 -74 1 Y 1 B ARG 25 ? B ARG 25 -75 1 Y 1 B SER 26 ? B SER 26 -76 1 Y 1 B ALA 27 ? B ALA 27 -77 1 Y 1 B GLU 28 ? B GLU 28 -78 1 Y 1 B PRO 29 ? B PRO 29 -79 1 Y 1 B GLN 30 ? B GLN 30 -80 1 Y 1 B LEU 31 ? B LEU 31 -81 1 Y 1 B GLN 32 ? B GLN 32 -82 1 Y 1 B ARG 33 ? B ARG 33 -83 1 Y 1 B ALA 34 ? B ALA 34 -84 1 Y 1 B PRO 35 ? B PRO 35 -85 1 Y 1 B VAL 36 ? B VAL 36 -86 1 Y 1 B ALA 37 ? B ALA 37 -87 1 Y 1 B GLN 38 ? B GLN 38 -88 1 Y 1 B ALA 39 ? B ALA 39 -89 1 Y 1 B SER 40 ? B SER 40 -90 1 Y 1 B ARG 41 ? B ARG 41 -91 1 Y 1 B ILE 42 ? B ILE 42 -92 1 Y 1 B SER 43 ? B SER 43 -93 1 Y 1 B GLY 44 ? B GLY 44 -94 1 Y 1 B THR 45 ? B THR 45 -95 1 Y 1 B VAL 46 ? B VAL 46 -96 1 Y 1 B PRO 47 ? B PRO 47 -97 1 Y 1 B GLY 48 ? B GLY 48 -98 1 Y 1 B PRO 49 ? B PRO 49 -99 1 Y 1 C ALA 1 ? C ALA 1 -100 1 Y 1 C ARG 2 ? C ARG 2 -101 1 Y 1 C LYS 3 ? C LYS 3 -102 1 Y 1 C GLY 4 ? C GLY 4 -103 1 Y 1 C LYS 5 ? C LYS 5 -104 1 Y 1 C LYS 6 ? C LYS 6 -105 1 Y 1 C THR 7 ? C THR 7 -106 1 Y 1 C ASN 8 ? C ASN 8 -107 1 Y 1 C SER 9 ? C SER 9 -108 1 Y 1 C ASN 10 ? C ASN 10 -109 1 Y 1 C GLN 11 ? C GLN 11 -110 1 Y 1 C GLY 12 ? C GLY 12 -111 1 Y 1 C GLN 13 ? C GLN 13 -112 1 Y 1 C GLN 14 ? C GLN 14 -113 1 Y 1 C GLY 15 ? C GLY 15 -114 1 Y 1 C LYS 16 ? C LYS 16 -115 1 Y 1 C ARG 17 ? C ARG 17 -116 1 Y 1 C LYS 18 ? C LYS 18 -117 1 Y 1 C SER 19 ? C SER 19 -118 1 Y 1 C ARG 20 ? C ARG 20 -119 1 Y 1 C ARG 21 ? C ARG 21 -120 1 Y 1 C PRO 22 ? C PRO 22 -121 1 Y 1 C ARG 23 ? C ARG 23 -122 1 Y 1 C GLY 24 ? C GLY 24 -123 1 Y 1 C ARG 25 ? C ARG 25 -124 1 Y 1 C SER 26 ? C SER 26 +1 OD2 ? A ASP 126 ? A ASP 126 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 OD1 ? A ASP 129 ? A ASP 129 ? 1_555 101.8 ? +2 OD2 ? A ASP 126 ? A ASP 126 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 OD2 ? A ASP 129 ? A ASP 129 ? 1_555 93.3 ? +3 OD1 ? A ASP 129 ? A ASP 129 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 OD2 ? A ASP 129 ? A ASP 129 ? 1_555 42.6 ? +4 OD2 ? A ASP 126 ? A ASP 126 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 O ? B VAL 182 ? B VAL 182 ? 1_555 93.0 ? +5 OD1 ? A ASP 129 ? A ASP 129 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 O ? B VAL 182 ? B VAL 182 ? 1_555 164.2 ? +6 OD2 ? A ASP 129 ? A ASP 129 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 O ? B VAL 182 ? B VAL 182 ? 1_555 143.1 ? +7 OD2 ? A ASP 126 ? A ASP 126 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 OD1 ? B ASN 237 ? B ASN 237 ? 1_555 166.5 ? +8 OD1 ? A ASP 129 ? A ASP 129 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 OD1 ? B ASN 237 ? B ASN 237 ? 1_555 83.4 ? +9 OD2 ? A ASP 129 ? A ASP 129 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 OD1 ? B ASN 237 ? B ASN 237 ? 1_555 98.7 ? +10 O ? B VAL 182 ? B VAL 182 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 OD1 ? B ASN 237 ? B ASN 237 ? 1_555 81.0 ? +11 OD2 ? A ASP 126 ? A ASP 126 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 O ? B THR 238 ? B THR 238 ? 1_555 81.8 ? +12 OD1 ? A ASP 129 ? A ASP 129 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 O ? B THR 238 ? B THR 238 ? 1_555 84.7 ? +13 OD2 ? A ASP 129 ? A ASP 129 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 O ? B THR 238 ? B THR 238 ? 1_555 125.1 ? +14 O ? B VAL 182 ? B VAL 182 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 O ? B THR 238 ? B THR 238 ? 1_555 91.8 ? +15 OD1 ? B ASN 237 ? B ASN 237 ? 1_555 CA ? D CA . ? A CA 1002 ? 1_555 O ? B THR 238 ? B THR 238 ? 1_555 86.3 ? +16 O ? A VAL 182 ? A VAL 182 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 OD1 ? A ASN 237 ? A ASN 237 ? 1_555 83.4 ? +17 O ? A VAL 182 ? A VAL 182 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 O ? A THR 238 ? A THR 238 ? 1_555 82.4 ? +18 OD1 ? A ASN 237 ? A ASN 237 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 O ? A THR 238 ? A THR 238 ? 1_555 82.6 ? +19 O ? A VAL 182 ? A VAL 182 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 OD2 ? C ASP 126 ? C ASP 126 ? 1_555 93.2 ? +20 OD1 ? A ASN 237 ? A ASN 237 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 OD2 ? C ASP 126 ? C ASP 126 ? 1_555 155.3 ? +21 O ? A THR 238 ? A THR 238 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 OD2 ? C ASP 126 ? C ASP 126 ? 1_555 72.7 ? +22 O ? A VAL 182 ? A VAL 182 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 OD1 ? C ASP 129 ? C ASP 129 ? 1_555 161.5 ? +23 OD1 ? A ASN 237 ? A ASN 237 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 OD1 ? C ASP 129 ? C ASP 129 ? 1_555 85.2 ? +24 O ? A THR 238 ? A THR 238 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 OD1 ? C ASP 129 ? C ASP 129 ? 1_555 81.8 ? +25 OD2 ? C ASP 126 ? C ASP 126 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 OD1 ? C ASP 129 ? C ASP 129 ? 1_555 91.3 ? +26 O ? A VAL 182 ? A VAL 182 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 OD2 ? C ASP 129 ? C ASP 129 ? 1_555 154.3 ? +27 OD1 ? A ASN 237 ? A ASN 237 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 OD2 ? C ASP 129 ? C ASP 129 ? 1_555 101.2 ? +28 O ? A THR 238 ? A THR 238 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 OD2 ? C ASP 129 ? C ASP 129 ? 1_555 123.2 ? +29 OD2 ? C ASP 126 ? C ASP 126 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 OD2 ? C ASP 129 ? C ASP 129 ? 1_555 92.5 ? +30 OD1 ? C ASP 129 ? C ASP 129 ? 1_555 CA ? F CA . ? C CA 1001 ? 1_555 OD2 ? C ASP 129 ? C ASP 129 ? 1_555 43.0 ? +31 OD2 ? B ASP 126 ? B ASP 126 ? 1_555 CA ? E CA . ? B CA 1003 ? 1_555 OD1 ? B ASP 129 ? B ASP 129 ? 1_555 99.9 ? +32 OD2 ? B ASP 126 ? B ASP 126 ? 1_555 CA ? E CA . ? B CA 1003 ? 1_555 O ? C VAL 182 ? C VAL 182 ? 1_555 87.0 ? +33 OD1 ? B ASP 129 ? B ASP 129 ? 1_555 CA ? E CA . ? B CA 1003 ? 1_555 O ? C VAL 182 ? C VAL 182 ? 1_555 172.2 ? +34 OD2 ? B ASP 126 ? B ASP 126 ? 1_555 CA ? E CA . ? B CA 1003 ? 1_555 OD1 ? C ASN 237 ? C ASN 237 ? 1_555 162.3 ? +35 OD1 ? B ASP 129 ? B ASP 129 ? 1_555 CA ? E CA . ? B CA 1003 ? 1_555 OD1 ? C ASN 237 ? C ASN 237 ? 1_555 91.6 ? +36 O ? C VAL 182 ? C VAL 182 ? 1_555 CA ? E CA . ? B CA 1003 ? 1_555 OD1 ? C ASN 237 ? C ASN 237 ? 1_555 81.0 ? +37 OD2 ? B ASP 126 ? B ASP 126 ? 1_555 CA ? E CA . ? B CA 1003 ? 1_555 O ? C THR 238 ? C THR 238 ? 1_555 80.4 ? +38 OD1 ? B ASP 129 ? B ASP 129 ? 1_555 CA ? E CA . ? B CA 1003 ? 1_555 O ? C THR 238 ? C THR 238 ? 1_555 92.5 ? +39 O ? C VAL 182 ? C VAL 182 ? 1_555 CA ? E CA . ? B CA 1003 ? 1_555 O ? C THR 238 ? C THR 238 ? 1_555 85.0 ? +40 OD1 ? C ASN 237 ? C ASN 237 ? 1_555 CA ? E CA . ? B CA 1003 ? 1_555 O ? C THR 238 ? C THR 238 ? 1_555 85.6 ? # loop_ -_pdbx_entity_nonpoly.entity_id -_pdbx_entity_nonpoly.name -_pdbx_entity_nonpoly.comp_id -2 'CALCIUM ION' CA -3 water HOH +_struct_sheet.id +_struct_sheet.type +_struct_sheet.number_strands +_struct_sheet.details +A ? 4 ? +B ? 4 ? +C ? 4 ? +D ? 4 ? +E ? 4 ? +F ? 5 ? +G ? 4 ? +H ? 4 ? +I ? 4 ? # 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 -D 2 CA 1 1002 2 CA CA A . -E 2 CA 1 1003 3 CA CA B . -F 2 CA 1 1001 1 CA CA C . -G 3 HOH 1 1003 2 HOH H2O A . -G 3 HOH 2 1004 4 HOH H2O A . -G 3 HOH 3 1005 8 HOH H2O A . -G 3 HOH 4 1006 12 HOH H2O A . -G 3 HOH 5 1007 16 HOH H2O A . -G 3 HOH 6 1008 18 HOH H2O A . -G 3 HOH 7 1009 20 HOH H2O A . -G 3 HOH 8 1010 24 HOH H2O A . -G 3 HOH 9 1011 25 HOH H2O A . -G 3 HOH 10 1012 26 HOH H2O A . -G 3 HOH 11 1013 27 HOH H2O A . -G 3 HOH 12 1014 35 HOH H2O A . -G 3 HOH 13 1015 39 HOH H2O A . -G 3 HOH 14 1016 40 HOH H2O A . -G 3 HOH 15 1017 44 HOH H2O A . -G 3 HOH 16 1018 46 HOH H2O A . -G 3 HOH 17 1019 50 HOH H2O A . -G 3 HOH 18 1020 58 HOH H2O A . -G 3 HOH 19 1021 66 HOH H2O A . -G 3 HOH 20 1022 67 HOH H2O A . -G 3 HOH 21 1023 71 HOH H2O A . -G 3 HOH 22 1024 72 HOH H2O A . -G 3 HOH 23 1025 75 HOH H2O A . -G 3 HOH 24 1026 79 HOH H2O A . -G 3 HOH 25 1027 80 HOH H2O A . -G 3 HOH 26 1028 82 HOH H2O A . -G 3 HOH 27 1029 83 HOH H2O A . -G 3 HOH 28 1030 84 HOH H2O A . -G 3 HOH 29 1031 85 HOH H2O A . -G 3 HOH 30 1032 87 HOH H2O A . -G 3 HOH 31 1033 91 HOH H2O A . -G 3 HOH 32 1034 95 HOH H2O A . -G 3 HOH 33 1035 98 HOH H2O A . -G 3 HOH 34 1036 100 HOH H2O A . -G 3 HOH 35 1037 101 HOH H2O A . -G 3 HOH 36 1038 102 HOH H2O A . -G 3 HOH 37 1039 109 HOH H2O A . -G 3 HOH 38 1040 111 HOH H2O A . -G 3 HOH 39 1041 112 HOH H2O A . -G 3 HOH 40 1042 114 HOH H2O A . -G 3 HOH 41 1043 117 HOH H2O A . -G 3 HOH 42 1044 119 HOH H2O A . -G 3 HOH 43 1045 121 HOH H2O A . -G 3 HOH 44 1046 126 HOH H2O A . -G 3 HOH 45 1047 127 HOH H2O A . -G 3 HOH 46 1048 128 HOH H2O A . -G 3 HOH 47 1049 131 HOH H2O A . -G 3 HOH 48 1050 136 HOH H2O A . -G 3 HOH 49 1051 140 HOH H2O A . -G 3 HOH 50 1052 145 HOH H2O A . -G 3 HOH 51 1053 147 HOH H2O A . -G 3 HOH 52 1054 149 HOH H2O A . -G 3 HOH 53 1055 151 HOH H2O A . -G 3 HOH 54 1056 152 HOH H2O A . -G 3 HOH 55 1057 153 HOH H2O A . -G 3 HOH 56 1058 154 HOH H2O A . -G 3 HOH 57 1059 155 HOH H2O A . -G 3 HOH 58 1060 156 HOH H2O A . -G 3 HOH 59 1061 158 HOH H2O A . -G 3 HOH 60 1062 163 HOH H2O A . -G 3 HOH 61 1063 166 HOH H2O A . -G 3 HOH 62 1064 167 HOH H2O A . -G 3 HOH 63 1065 172 HOH H2O A . -G 3 HOH 64 1066 177 HOH H2O A . -G 3 HOH 65 1067 178 HOH H2O A . -G 3 HOH 66 1068 180 HOH H2O A . -G 3 HOH 67 1069 182 HOH H2O A . -G 3 HOH 68 1070 187 HOH H2O A . -G 3 HOH 69 1071 190 HOH H2O A . -G 3 HOH 70 1072 191 HOH H2O A . -G 3 HOH 71 1073 195 HOH H2O A . -G 3 HOH 72 1074 201 HOH H2O A . -G 3 HOH 73 1075 203 HOH H2O A . -G 3 HOH 74 1076 210 HOH H2O A . -G 3 HOH 75 1077 211 HOH H2O A . -H 3 HOH 1 1004 5 HOH H2O B . -H 3 HOH 2 1005 6 HOH H2O B . -H 3 HOH 3 1006 7 HOH H2O B . -H 3 HOH 4 1007 9 HOH H2O B . -H 3 HOH 5 1008 14 HOH H2O B . -H 3 HOH 6 1009 17 HOH H2O B . -H 3 HOH 7 1010 19 HOH H2O B . -H 3 HOH 8 1011 22 HOH H2O B . -H 3 HOH 9 1012 31 HOH H2O B . -H 3 HOH 10 1013 33 HOH H2O B . -H 3 HOH 11 1014 34 HOH H2O B . -H 3 HOH 12 1015 37 HOH H2O B . -H 3 HOH 13 1016 41 HOH H2O B . -H 3 HOH 14 1017 43 HOH H2O B . -H 3 HOH 15 1018 45 HOH H2O B . -H 3 HOH 16 1019 48 HOH H2O B . -H 3 HOH 17 1020 49 HOH H2O B . -H 3 HOH 18 1021 51 HOH H2O B . -H 3 HOH 19 1022 52 HOH H2O B . -H 3 HOH 20 1023 54 HOH H2O B . -H 3 HOH 21 1024 57 HOH H2O B . -H 3 HOH 22 1025 64 HOH H2O B . -H 3 HOH 23 1026 65 HOH H2O B . -H 3 HOH 24 1027 69 HOH H2O B . -H 3 HOH 25 1028 76 HOH H2O B . -H 3 HOH 26 1029 77 HOH H2O B . -H 3 HOH 27 1030 78 HOH H2O B . -H 3 HOH 28 1031 86 HOH H2O B . -H 3 HOH 29 1032 89 HOH H2O B . -H 3 HOH 30 1033 94 HOH H2O B . -H 3 HOH 31 1034 99 HOH H2O B . -H 3 HOH 32 1035 103 HOH H2O B . -H 3 HOH 33 1036 104 HOH H2O B . -H 3 HOH 34 1037 107 HOH H2O B . -H 3 HOH 35 1038 110 HOH H2O B . -H 3 HOH 36 1039 113 HOH H2O B . -H 3 HOH 37 1040 115 HOH H2O B . -H 3 HOH 38 1041 118 HOH H2O B . -H 3 HOH 39 1042 123 HOH H2O B . -H 3 HOH 40 1043 130 HOH H2O B . -H 3 HOH 41 1044 133 HOH H2O B . -H 3 HOH 42 1045 134 HOH H2O B . -H 3 HOH 43 1046 135 HOH H2O B . -H 3 HOH 44 1047 142 HOH H2O B . -H 3 HOH 45 1048 143 HOH H2O B . -H 3 HOH 46 1049 146 HOH H2O B . -H 3 HOH 47 1050 148 HOH H2O B . -H 3 HOH 48 1051 150 HOH H2O B . -H 3 HOH 49 1052 168 HOH H2O B . -H 3 HOH 50 1053 169 HOH H2O B . -H 3 HOH 51 1054 174 HOH H2O B . -H 3 HOH 52 1055 175 HOH H2O B . -H 3 HOH 53 1056 184 HOH H2O B . -H 3 HOH 54 1057 185 HOH H2O B . -H 3 HOH 55 1058 186 HOH H2O B . -H 3 HOH 56 1059 189 HOH H2O B . -H 3 HOH 57 1060 193 HOH H2O B . -H 3 HOH 58 1061 196 HOH H2O B . -H 3 HOH 59 1062 206 HOH H2O B . -I 3 HOH 1 1002 1 HOH H2O C . -I 3 HOH 2 1003 3 HOH H2O C . -I 3 HOH 3 1004 10 HOH H2O C . -I 3 HOH 4 1005 11 HOH H2O C . -I 3 HOH 5 1006 13 HOH H2O C . -I 3 HOH 6 1007 15 HOH H2O C . -I 3 HOH 7 1008 21 HOH H2O C . -I 3 HOH 8 1009 23 HOH H2O C . -I 3 HOH 9 1010 28 HOH H2O C . -I 3 HOH 10 1011 29 HOH H2O C . -I 3 HOH 11 1012 30 HOH H2O C . -I 3 HOH 12 1013 32 HOH H2O C . -I 3 HOH 13 1014 36 HOH H2O C . -I 3 HOH 14 1015 38 HOH H2O C . -I 3 HOH 15 1016 42 HOH H2O C . -I 3 HOH 16 1017 47 HOH H2O C . -I 3 HOH 17 1018 53 HOH H2O C . -I 3 HOH 18 1019 55 HOH H2O C . -I 3 HOH 19 1020 56 HOH H2O C . -I 3 HOH 20 1021 59 HOH H2O C . -I 3 HOH 21 1022 60 HOH H2O C . -I 3 HOH 22 1023 61 HOH H2O C . -I 3 HOH 23 1024 62 HOH H2O C . -I 3 HOH 24 1025 63 HOH H2O C . -I 3 HOH 25 1026 70 HOH H2O C . -I 3 HOH 26 1027 73 HOH H2O C . -I 3 HOH 27 1028 74 HOH H2O C . -I 3 HOH 28 1029 81 HOH H2O C . -I 3 HOH 29 1030 88 HOH H2O C . -I 3 HOH 30 1031 90 HOH H2O C . -I 3 HOH 31 1032 92 HOH H2O C . -I 3 HOH 32 1033 96 HOH H2O C . -I 3 HOH 33 1034 97 HOH H2O C . -I 3 HOH 34 1035 105 HOH H2O C . -I 3 HOH 35 1036 106 HOH H2O C . -I 3 HOH 36 1037 108 HOH H2O C . -I 3 HOH 37 1038 116 HOH H2O C . -I 3 HOH 38 1039 120 HOH H2O C . -I 3 HOH 39 1040 122 HOH H2O C . -I 3 HOH 40 1041 124 HOH H2O C . -I 3 HOH 41 1042 137 HOH H2O C . -I 3 HOH 42 1043 138 HOH H2O C . -I 3 HOH 43 1044 139 HOH H2O C . -I 3 HOH 44 1045 141 HOH H2O C . -I 3 HOH 45 1046 144 HOH H2O C . -I 3 HOH 46 1047 157 HOH H2O C . -I 3 HOH 47 1048 159 HOH H2O C . -I 3 HOH 48 1049 160 HOH H2O C . -I 3 HOH 49 1050 161 HOH H2O C . -I 3 HOH 50 1051 162 HOH H2O C . -I 3 HOH 51 1052 164 HOH H2O C . -I 3 HOH 52 1053 165 HOH H2O C . -I 3 HOH 53 1054 170 HOH H2O C . -I 3 HOH 54 1055 173 HOH H2O C . -I 3 HOH 55 1056 179 HOH H2O C . -I 3 HOH 56 1057 181 HOH H2O C . -I 3 HOH 57 1058 183 HOH H2O C . -I 3 HOH 58 1059 188 HOH H2O C . -I 3 HOH 59 1060 192 HOH H2O C . -I 3 HOH 60 1061 194 HOH H2O C . -I 3 HOH 61 1062 198 HOH H2O C . -I 3 HOH 62 1063 199 HOH H2O C . -I 3 HOH 63 1064 200 HOH H2O C . -I 3 HOH 64 1065 205 HOH H2O C . -I 3 HOH 65 1066 208 HOH H2O C . +_struct_sheet_order.sheet_id +_struct_sheet_order.range_id_1 +_struct_sheet_order.range_id_2 +_struct_sheet_order.offset +_struct_sheet_order.sense +A 1 2 ? anti-parallel +A 2 3 ? anti-parallel +A 3 4 ? anti-parallel +B 1 2 ? anti-parallel +B 2 3 ? anti-parallel +B 3 4 ? anti-parallel +C 1 2 ? anti-parallel +C 2 3 ? anti-parallel +C 3 4 ? anti-parallel +D 1 2 ? anti-parallel +D 2 3 ? anti-parallel +D 3 4 ? anti-parallel +E 1 2 ? anti-parallel +E 2 3 ? anti-parallel +E 3 4 ? anti-parallel +F 1 2 ? anti-parallel +F 2 3 ? anti-parallel +F 3 4 ? anti-parallel +F 4 5 ? anti-parallel +G 1 2 ? anti-parallel +G 2 3 ? anti-parallel +G 3 4 ? anti-parallel +H 1 2 ? anti-parallel +H 2 3 ? anti-parallel +H 3 4 ? anti-parallel +I 1 2 ? anti-parallel +I 2 3 ? anti-parallel +I 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 +A 1 TRP A 55 ? ARG A 68 ? TRP A 55 ARG A 68 +A 2 ASP A 215 ? LEU A 228 ? ASP A 215 LEU A 228 +A 3 MET A 97 ? PRO A 100 ? MET A 97 PRO A 100 +A 4 LYS A 180 ? ARG A 181 ? LYS A 180 ARG A 181 +B 1 TRP A 55 ? ARG A 68 ? TRP A 55 ARG A 68 +B 2 ASP A 215 ? LEU A 228 ? ASP A 215 LEU A 228 +B 3 ASP A 104 ? PRO A 109 ? ASP A 104 PRO A 109 +B 4 VAL A 169 ? SER A 171 ? VAL A 169 SER A 171 +C 1 THR A 76 ? ASP A 79 ? THR A 76 ASP A 79 +C 2 ARG A 202 ? SER A 207 ? ARG A 202 SER A 207 +C 3 SER A 118 ? LEU A 124 ? SER A 118 LEU A 124 +C 4 VAL A 145 ? SER A 148 ? VAL A 145 SER A 148 +D 1 TRP B 55 ? ARG B 68 ? TRP B 55 ARG B 68 +D 2 ASP B 215 ? LEU B 228 ? ASP B 215 LEU B 228 +D 3 MET B 97 ? PRO B 100 ? MET B 97 PRO B 100 +D 4 LYS B 180 ? ARG B 181 ? LYS B 180 ARG B 181 +E 1 TRP B 55 ? ARG B 68 ? TRP B 55 ARG B 68 +E 2 ASP B 215 ? LEU B 228 ? ASP B 215 LEU B 228 +E 3 ASP B 104 ? PRO B 109 ? ASP B 104 PRO B 109 +E 4 VAL B 169 ? SER B 171 ? VAL B 169 SER B 171 +F 1 THR B 76 ? ASP B 79 ? THR B 76 ASP B 79 +F 2 ARG B 202 ? SER B 207 ? ARG B 202 SER B 207 +F 3 SER B 118 ? LEU B 124 ? SER B 118 LEU B 124 +F 4 VAL B 145 ? SER B 148 ? VAL B 145 SER B 148 +F 5 ARG C 41 ? SER C 43 ? ARG C 41 SER C 43 +G 1 THR C 54 ? ARG C 68 ? THR C 54 ARG C 68 +G 2 ASP C 215 ? PRO C 231 ? ASP C 215 PRO C 231 +G 3 TYR C 95 ? PRO C 100 ? TYR C 95 PRO C 100 +G 4 LYS C 180 ? ARG C 181 ? LYS C 180 ARG C 181 +H 1 THR C 54 ? ARG C 68 ? THR C 54 ARG C 68 +H 2 ASP C 215 ? PRO C 231 ? ASP C 215 PRO C 231 +H 3 ASP C 104 ? PRO C 109 ? ASP C 104 PRO C 109 +H 4 VAL C 168 ? SER C 171 ? VAL C 168 SER C 171 +I 1 THR C 76 ? ASP C 79 ? THR C 76 ASP C 79 +I 2 ARG C 202 ? SER C 207 ? ARG C 202 SER C 207 +I 3 SER C 118 ? LEU C 124 ? SER C 118 LEU C 124 +I 4 VAL C 145 ? SER C 148 ? VAL C 145 SER C 148 +# +loop_ +_pdbx_struct_sheet_hbond.sheet_id +_pdbx_struct_sheet_hbond.range_id_1 +_pdbx_struct_sheet_hbond.range_id_2 +_pdbx_struct_sheet_hbond.range_1_label_atom_id +_pdbx_struct_sheet_hbond.range_1_label_comp_id +_pdbx_struct_sheet_hbond.range_1_label_asym_id +_pdbx_struct_sheet_hbond.range_1_label_seq_id +_pdbx_struct_sheet_hbond.range_1_PDB_ins_code +_pdbx_struct_sheet_hbond.range_1_auth_atom_id +_pdbx_struct_sheet_hbond.range_1_auth_comp_id +_pdbx_struct_sheet_hbond.range_1_auth_asym_id +_pdbx_struct_sheet_hbond.range_1_auth_seq_id +_pdbx_struct_sheet_hbond.range_2_label_atom_id +_pdbx_struct_sheet_hbond.range_2_label_comp_id +_pdbx_struct_sheet_hbond.range_2_label_asym_id +_pdbx_struct_sheet_hbond.range_2_label_seq_id +_pdbx_struct_sheet_hbond.range_2_PDB_ins_code +_pdbx_struct_sheet_hbond.range_2_auth_atom_id +_pdbx_struct_sheet_hbond.range_2_auth_comp_id +_pdbx_struct_sheet_hbond.range_2_auth_asym_id +_pdbx_struct_sheet_hbond.range_2_auth_seq_id +A 1 2 N ARG A 68 ? N ARG A 68 O ASP A 215 ? O ASP A 215 +A 2 3 N VAL A 227 ? N VAL A 227 O LYS A 99 ? O LYS A 99 +A 3 4 O TRP A 98 ? O TRP A 98 N LYS A 180 ? N LYS A 180 +B 1 2 N ARG A 68 ? N ARG A 68 O ASP A 215 ? O ASP A 215 +B 2 3 N ILE A 223 ? N ILE A 223 O ASP A 104 ? O ASP A 104 +B 3 4 O VAL A 105 ? O VAL A 105 N ALA A 170 ? N ALA A 170 +C 1 2 O TYR A 78 ? O TYR A 78 N LEU A 203 ? N LEU A 203 +C 2 3 N ARG A 206 ? N ARG A 206 O GLU A 120 ? O GLU A 120 +C 3 4 N MET A 121 ? N MET A 121 O VAL A 145 ? O VAL A 145 +D 1 2 N ARG B 68 ? N ARG B 68 O ASP B 215 ? O ASP B 215 +D 2 3 O VAL B 227 ? O VAL B 227 N LYS B 99 ? N LYS B 99 +D 3 4 O TRP B 98 ? O TRP B 98 N LYS B 180 ? N LYS B 180 +E 1 2 N ARG B 68 ? N ARG B 68 O ASP B 215 ? O ASP B 215 +E 2 3 N ILE B 223 ? N ILE B 223 O ASP B 104 ? O ASP B 104 +E 3 4 O VAL B 105 ? O VAL B 105 N ALA B 170 ? N ALA B 170 +F 1 2 O TYR B 78 ? O TYR B 78 N LEU B 203 ? N LEU B 203 +F 2 3 N ARG B 206 ? N ARG B 206 O GLU B 120 ? O GLU B 120 +F 3 4 N MET B 121 ? N MET B 121 O VAL B 145 ? O VAL B 145 +F 4 5 N THR B 146 ? N THR B 146 O ILE C 42 ? O ILE C 42 +G 1 2 N ARG C 68 ? N ARG C 68 O ASP C 215 ? O ASP C 215 +G 2 3 O ASP C 230 ? O ASP C 230 N SER C 96 ? N SER C 96 +G 3 4 O TRP C 98 ? O TRP C 98 N LYS C 180 ? N LYS C 180 +H 1 2 N ARG C 68 ? N ARG C 68 O ASP C 215 ? O ASP C 215 +H 2 3 N ILE C 223 ? N ILE C 223 O ASP C 104 ? O ASP C 104 +H 3 4 N TYR C 107 ? N TYR C 107 O VAL C 168 ? O VAL C 168 +I 1 2 O TYR C 78 ? O TYR C 78 N LEU C 203 ? N LEU C 203 +I 2 3 O ARG C 206 ? O ARG C 206 N GLU C 120 ? N GLU C 120 +I 3 4 N MET C 121 ? N MET C 121 O VAL C 145 ? O VAL C 145 +# +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 C CA 1001 ? 5 'BINDING SITE FOR RESIDUE CA C 1001' +AC2 Software A CA 1002 ? 5 'BINDING SITE FOR RESIDUE CA A 1002' +AC3 Software B CA 1003 ? 5 'BINDING SITE FOR RESIDUE CA B 1003' +# +loop_ +_struct_site_gen.id +_struct_site_gen.site_id +_struct_site_gen.pdbx_num_res +_struct_site_gen.label_comp_id +_struct_site_gen.label_asym_id +_struct_site_gen.label_seq_id +_struct_site_gen.pdbx_auth_ins_code +_struct_site_gen.auth_comp_id +_struct_site_gen.auth_asym_id +_struct_site_gen.auth_seq_id +_struct_site_gen.label_atom_id +_struct_site_gen.label_alt_id +_struct_site_gen.symmetry +_struct_site_gen.details +1 AC1 5 VAL A 182 ? VAL A 182 . ? 1_555 ? +2 AC1 5 ASN A 237 ? ASN A 237 . ? 1_555 ? +3 AC1 5 THR A 238 ? THR A 238 . ? 1_555 ? +4 AC1 5 ASP C 126 ? ASP C 126 . ? 1_555 ? +5 AC1 5 ASP C 129 ? ASP C 129 . ? 1_555 ? +6 AC2 5 ASP A 126 ? ASP A 126 . ? 1_555 ? +7 AC2 5 ASP A 129 ? ASP A 129 . ? 1_555 ? +8 AC2 5 VAL B 182 ? VAL B 182 . ? 1_555 ? +9 AC2 5 ASN B 237 ? ASN B 237 . ? 1_555 ? +10 AC2 5 THR B 238 ? THR B 238 . ? 1_555 ? +11 AC3 5 ASP B 126 ? ASP B 126 . ? 1_555 ? +12 AC3 5 ASP B 129 ? ASP B 129 . ? 1_555 ? +13 AC3 5 VAL C 182 ? VAL C 182 . ? 1_555 ? +14 AC3 5 ASN C 237 ? ASN C 237 . ? 1_555 ? +15 AC3 5 THR C 238 ? THR C 238 . ? 1_555 ? +# +loop_ +_pdbx_validate_torsion.id +_pdbx_validate_torsion.PDB_model_num +_pdbx_validate_torsion.auth_comp_id +_pdbx_validate_torsion.auth_asym_id +_pdbx_validate_torsion.auth_seq_id +_pdbx_validate_torsion.PDB_ins_code +_pdbx_validate_torsion.label_alt_id +_pdbx_validate_torsion.phi +_pdbx_validate_torsion.psi +1 1 SER A 52 ? ? 54.78 78.15 +2 1 PRO A 86 ? ? -27.44 -62.77 +3 1 ARG A 102 ? ? -127.50 -72.39 +4 1 TRP A 103 ? ? 49.20 85.66 +5 1 GLU A 110 ? ? -150.78 47.52 +6 1 ALA A 113 ? ? -69.90 9.14 +7 1 SER A 163 ? ? 61.47 77.08 +8 1 ARG A 229 ? ? -123.00 -72.71 +9 1 SER B 52 ? ? 87.60 68.70 +10 1 THR B 54 ? ? -161.07 108.88 +11 1 ARG B 102 ? ? -126.07 -67.04 +12 1 TRP B 103 ? ? 43.50 87.66 +13 1 GLU B 110 ? ? -158.57 51.42 +14 1 ALA B 153 ? ? -35.86 -37.20 +15 1 SER B 163 ? ? -146.66 45.59 +16 1 ALA B 164 ? ? -32.55 89.49 +17 1 ARG B 229 ? ? -119.10 -79.30 +18 1 ALA C 37 ? ? -151.85 -154.95 +19 1 GLN C 38 ? ? -176.19 106.25 +20 1 PHE C 83 ? ? -58.70 -8.48 +21 1 ARG C 102 ? ? -130.61 -61.70 +22 1 TRP C 103 ? ? 37.60 88.36 +23 1 SER C 160 ? ? -114.18 -99.82 +24 1 SER C 163 ? ? 79.30 69.61 +25 1 ARG C 176 ? ? 73.72 -2.50 +26 1 SER C 189 ? ? -83.37 42.96 +27 1 ASP C 230 ? ? 64.66 91.21 +# +loop_ +_pdbx_validate_planes.id +_pdbx_validate_planes.PDB_model_num +_pdbx_validate_planes.auth_comp_id +_pdbx_validate_planes.auth_asym_id +_pdbx_validate_planes.auth_seq_id +_pdbx_validate_planes.PDB_ins_code +_pdbx_validate_planes.label_alt_id +_pdbx_validate_planes.rmsd +_pdbx_validate_planes.type +1 1 TYR A 134 ? ? 0.073 'SIDE CHAIN' +2 1 TYR C 134 ? ? 0.069 'SIDE CHAIN' +# +_pdbx_point_symmetry.entry_id 1F2N +_pdbx_point_symmetry.Schoenflies_symbol I +_pdbx_point_symmetry.H-M_notation 532 +# +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 ALA 1 ? A ALA 1 +2 1 Y 1 A ARG 2 ? A ARG 2 +3 1 Y 1 A LYS 3 ? A LYS 3 +4 1 Y 1 A GLY 4 ? A GLY 4 +5 1 Y 1 A LYS 5 ? A LYS 5 +6 1 Y 1 A LYS 6 ? A LYS 6 +7 1 Y 1 A THR 7 ? A THR 7 +8 1 Y 1 A ASN 8 ? A ASN 8 +9 1 Y 1 A SER 9 ? A SER 9 +10 1 Y 1 A ASN 10 ? A ASN 10 +11 1 Y 1 A GLN 11 ? A GLN 11 +12 1 Y 1 A GLY 12 ? A GLY 12 +13 1 Y 1 A GLN 13 ? A GLN 13 +14 1 Y 1 A GLN 14 ? A GLN 14 +15 1 Y 1 A GLY 15 ? A GLY 15 +16 1 Y 1 A LYS 16 ? A LYS 16 +17 1 Y 1 A ARG 17 ? A ARG 17 +18 1 Y 1 A LYS 18 ? A LYS 18 +19 1 Y 1 A SER 19 ? A SER 19 +20 1 Y 1 A ARG 20 ? A ARG 20 +21 1 Y 1 A ARG 21 ? A ARG 21 +22 1 Y 1 A PRO 22 ? A PRO 22 +23 1 Y 1 A ARG 23 ? A ARG 23 +24 1 Y 1 A GLY 24 ? A GLY 24 +25 1 Y 1 A ARG 25 ? A ARG 25 +26 1 Y 1 A SER 26 ? A SER 26 +27 1 Y 1 A ALA 27 ? A ALA 27 +28 1 Y 1 A GLU 28 ? A GLU 28 +29 1 Y 1 A PRO 29 ? A PRO 29 +30 1 Y 1 A GLN 30 ? A GLN 30 +31 1 Y 1 A LEU 31 ? A LEU 31 +32 1 Y 1 A GLN 32 ? A GLN 32 +33 1 Y 1 A ARG 33 ? A ARG 33 +34 1 Y 1 A ALA 34 ? A ALA 34 +35 1 Y 1 A PRO 35 ? A PRO 35 +36 1 Y 1 A VAL 36 ? A VAL 36 +37 1 Y 1 A ALA 37 ? A ALA 37 +38 1 Y 1 A GLN 38 ? A GLN 38 +39 1 Y 1 A ALA 39 ? A ALA 39 +40 1 Y 1 A SER 40 ? A SER 40 +41 1 Y 1 A ARG 41 ? A ARG 41 +42 1 Y 1 A ILE 42 ? A ILE 42 +43 1 Y 1 A SER 43 ? A SER 43 +44 1 Y 1 A GLY 44 ? A GLY 44 +45 1 Y 1 A THR 45 ? A THR 45 +46 1 Y 1 A VAL 46 ? A VAL 46 +47 1 Y 1 A PRO 47 ? A PRO 47 +48 1 Y 1 A GLY 48 ? A GLY 48 +49 1 Y 1 A PRO 49 ? A PRO 49 +50 1 Y 1 B ALA 1 ? B ALA 1 +51 1 Y 1 B ARG 2 ? B ARG 2 +52 1 Y 1 B LYS 3 ? B LYS 3 +53 1 Y 1 B GLY 4 ? B GLY 4 +54 1 Y 1 B LYS 5 ? B LYS 5 +55 1 Y 1 B LYS 6 ? B LYS 6 +56 1 Y 1 B THR 7 ? B THR 7 +57 1 Y 1 B ASN 8 ? B ASN 8 +58 1 Y 1 B SER 9 ? B SER 9 +59 1 Y 1 B ASN 10 ? B ASN 10 +60 1 Y 1 B GLN 11 ? B GLN 11 +61 1 Y 1 B GLY 12 ? B GLY 12 +62 1 Y 1 B GLN 13 ? B GLN 13 +63 1 Y 1 B GLN 14 ? B GLN 14 +64 1 Y 1 B GLY 15 ? B GLY 15 +65 1 Y 1 B LYS 16 ? B LYS 16 +66 1 Y 1 B ARG 17 ? B ARG 17 +67 1 Y 1 B LYS 18 ? B LYS 18 +68 1 Y 1 B SER 19 ? B SER 19 +69 1 Y 1 B ARG 20 ? B ARG 20 +70 1 Y 1 B ARG 21 ? B ARG 21 +71 1 Y 1 B PRO 22 ? B PRO 22 +72 1 Y 1 B ARG 23 ? B ARG 23 +73 1 Y 1 B GLY 24 ? B GLY 24 +74 1 Y 1 B ARG 25 ? B ARG 25 +75 1 Y 1 B SER 26 ? B SER 26 +76 1 Y 1 B ALA 27 ? B ALA 27 +77 1 Y 1 B GLU 28 ? B GLU 28 +78 1 Y 1 B PRO 29 ? B PRO 29 +79 1 Y 1 B GLN 30 ? B GLN 30 +80 1 Y 1 B LEU 31 ? B LEU 31 +81 1 Y 1 B GLN 32 ? B GLN 32 +82 1 Y 1 B ARG 33 ? B ARG 33 +83 1 Y 1 B ALA 34 ? B ALA 34 +84 1 Y 1 B PRO 35 ? B PRO 35 +85 1 Y 1 B VAL 36 ? B VAL 36 +86 1 Y 1 B ALA 37 ? B ALA 37 +87 1 Y 1 B GLN 38 ? B GLN 38 +88 1 Y 1 B ALA 39 ? B ALA 39 +89 1 Y 1 B SER 40 ? B SER 40 +90 1 Y 1 B ARG 41 ? B ARG 41 +91 1 Y 1 B ILE 42 ? B ILE 42 +92 1 Y 1 B SER 43 ? B SER 43 +93 1 Y 1 B GLY 44 ? B GLY 44 +94 1 Y 1 B THR 45 ? B THR 45 +95 1 Y 1 B VAL 46 ? B VAL 46 +96 1 Y 1 B PRO 47 ? B PRO 47 +97 1 Y 1 B GLY 48 ? B GLY 48 +98 1 Y 1 B PRO 49 ? B PRO 49 +99 1 Y 1 C ALA 1 ? C ALA 1 +100 1 Y 1 C ARG 2 ? C ARG 2 +101 1 Y 1 C LYS 3 ? C LYS 3 +102 1 Y 1 C GLY 4 ? C GLY 4 +103 1 Y 1 C LYS 5 ? C LYS 5 +104 1 Y 1 C LYS 6 ? C LYS 6 +105 1 Y 1 C THR 7 ? C THR 7 +106 1 Y 1 C ASN 8 ? C ASN 8 +107 1 Y 1 C SER 9 ? C SER 9 +108 1 Y 1 C ASN 10 ? C ASN 10 +109 1 Y 1 C GLN 11 ? C GLN 11 +110 1 Y 1 C GLY 12 ? C GLY 12 +111 1 Y 1 C GLN 13 ? C GLN 13 +112 1 Y 1 C GLN 14 ? C GLN 14 +113 1 Y 1 C GLY 15 ? C GLY 15 +114 1 Y 1 C LYS 16 ? C LYS 16 +115 1 Y 1 C ARG 17 ? C ARG 17 +116 1 Y 1 C LYS 18 ? C LYS 18 +117 1 Y 1 C SER 19 ? C SER 19 +118 1 Y 1 C ARG 20 ? C ARG 20 +119 1 Y 1 C ARG 21 ? C ARG 21 +120 1 Y 1 C PRO 22 ? C PRO 22 +121 1 Y 1 C ARG 23 ? C ARG 23 +122 1 Y 1 C GLY 24 ? C GLY 24 +123 1 Y 1 C ARG 25 ? C ARG 25 +124 1 Y 1 C SER 26 ? C SER 26 +# +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_ordinal +ALA N N N N 1 +ALA CA C N S 2 +ALA C C N N 3 +ALA O O N N 4 +ALA CB C N N 5 +ALA OXT O N N 6 +ALA H H N N 7 +ALA H2 H N N 8 +ALA HA H N N 9 +ALA HB1 H N N 10 +ALA HB2 H N N 11 +ALA HB3 H N N 12 +ALA HXT H N N 13 +ARG N N N N 14 +ARG CA C N S 15 +ARG C C N N 16 +ARG O O N N 17 +ARG CB C N N 18 +ARG CG C N N 19 +ARG CD C N N 20 +ARG NE N N N 21 +ARG CZ C N N 22 +ARG NH1 N N N 23 +ARG NH2 N N N 24 +ARG OXT O N N 25 +ARG H H N N 26 +ARG H2 H N N 27 +ARG HA H N N 28 +ARG HB2 H N N 29 +ARG HB3 H N N 30 +ARG HG2 H N N 31 +ARG HG3 H N N 32 +ARG HD2 H N N 33 +ARG HD3 H N N 34 +ARG HE H N N 35 +ARG HH11 H N N 36 +ARG HH12 H N N 37 +ARG HH21 H N N 38 +ARG HH22 H N N 39 +ARG HXT H N N 40 +ASN N N N N 41 +ASN CA C N S 42 +ASN C C N N 43 +ASN O O N N 44 +ASN CB C N N 45 +ASN CG C N N 46 +ASN OD1 O N N 47 +ASN ND2 N N N 48 +ASN OXT O N N 49 +ASN H H N N 50 +ASN H2 H N N 51 +ASN HA H N N 52 +ASN HB2 H N N 53 +ASN HB3 H N N 54 +ASN HD21 H N N 55 +ASN HD22 H N N 56 +ASN HXT H N N 57 +ASP N N N N 58 +ASP CA C N S 59 +ASP C C N N 60 +ASP O O N N 61 +ASP CB C N N 62 +ASP CG C N N 63 +ASP OD1 O N N 64 +ASP OD2 O N N 65 +ASP OXT O N N 66 +ASP H H N N 67 +ASP H2 H N N 68 +ASP HA H N N 69 +ASP HB2 H N N 70 +ASP HB3 H N N 71 +ASP HD2 H N N 72 +ASP HXT H N N 73 +CA CA CA N N 74 +CYS N N N N 75 +CYS CA C N R 76 +CYS C C N N 77 +CYS O O N N 78 +CYS CB C N N 79 +CYS SG S N N 80 +CYS OXT O N N 81 +CYS H H N N 82 +CYS H2 H N N 83 +CYS HA H N N 84 +CYS HB2 H N N 85 +CYS HB3 H N N 86 +CYS HG H N N 87 +CYS HXT H N N 88 +GLN N N N N 89 +GLN CA C N S 90 +GLN C C N N 91 +GLN O O N N 92 +GLN CB C N N 93 +GLN CG C N N 94 +GLN CD C N N 95 +GLN OE1 O N N 96 +GLN NE2 N N N 97 +GLN OXT O N N 98 +GLN H H N N 99 +GLN H2 H N N 100 +GLN HA H N N 101 +GLN HB2 H N N 102 +GLN HB3 H N N 103 +GLN HG2 H N N 104 +GLN HG3 H N N 105 +GLN HE21 H N N 106 +GLN HE22 H N N 107 +GLN HXT H N N 108 +GLU N N N N 109 +GLU CA C N S 110 +GLU C C N N 111 +GLU O O N N 112 +GLU CB C N N 113 +GLU CG C N N 114 +GLU CD C N N 115 +GLU OE1 O N N 116 +GLU OE2 O N N 117 +GLU OXT O N N 118 +GLU H H N N 119 +GLU H2 H N N 120 +GLU HA H N N 121 +GLU HB2 H N N 122 +GLU HB3 H N N 123 +GLU HG2 H N N 124 +GLU HG3 H N N 125 +GLU HE2 H N N 126 +GLU HXT H N N 127 +GLY N N N N 128 +GLY CA C N N 129 +GLY C C N N 130 +GLY O O N N 131 +GLY OXT O N N 132 +GLY H H N N 133 +GLY H2 H N N 134 +GLY HA2 H N N 135 +GLY HA3 H N N 136 +GLY HXT H N N 137 +HIS N N N N 138 +HIS CA C N S 139 +HIS C C N N 140 +HIS O O N N 141 +HIS CB C N N 142 +HIS CG C Y N 143 +HIS ND1 N Y N 144 +HIS CD2 C Y N 145 +HIS CE1 C Y N 146 +HIS NE2 N Y N 147 +HIS OXT O N N 148 +HIS H H N N 149 +HIS H2 H N N 150 +HIS HA H N N 151 +HIS HB2 H N N 152 +HIS HB3 H N N 153 +HIS HD1 H N N 154 +HIS HD2 H N N 155 +HIS HE1 H N N 156 +HIS HE2 H N N 157 +HIS HXT H N N 158 +HOH O O N N 159 +HOH H1 H N N 160 +HOH H2 H N N 161 +ILE N N N N 162 +ILE CA C N S 163 +ILE C C N N 164 +ILE O O N N 165 +ILE CB C N S 166 +ILE CG1 C N N 167 +ILE CG2 C N N 168 +ILE CD1 C N N 169 +ILE OXT O N N 170 +ILE H H N N 171 +ILE H2 H N N 172 +ILE HA H N N 173 +ILE HB H N N 174 +ILE HG12 H N N 175 +ILE HG13 H N N 176 +ILE HG21 H N N 177 +ILE HG22 H N N 178 +ILE HG23 H N N 179 +ILE HD11 H N N 180 +ILE HD12 H N N 181 +ILE HD13 H N N 182 +ILE HXT H N N 183 +LEU N N N N 184 +LEU CA C N S 185 +LEU C C N N 186 +LEU O O N N 187 +LEU CB C N N 188 +LEU CG C N N 189 +LEU CD1 C N N 190 +LEU CD2 C N N 191 +LEU OXT O N N 192 +LEU H H N N 193 +LEU H2 H N N 194 +LEU HA H N N 195 +LEU HB2 H N N 196 +LEU HB3 H N N 197 +LEU HG H N N 198 +LEU HD11 H N N 199 +LEU HD12 H N N 200 +LEU HD13 H N N 201 +LEU HD21 H N N 202 +LEU HD22 H N N 203 +LEU HD23 H N N 204 +LEU HXT H N N 205 +LYS N N N N 206 +LYS CA C N S 207 +LYS C C N N 208 +LYS O O N N 209 +LYS CB C N N 210 +LYS CG C N N 211 +LYS CD C N N 212 +LYS CE C N N 213 +LYS NZ N N N 214 +LYS OXT O N N 215 +LYS H H N N 216 +LYS H2 H N N 217 +LYS HA H N N 218 +LYS HB2 H N N 219 +LYS HB3 H N N 220 +LYS HG2 H N N 221 +LYS HG3 H N N 222 +LYS HD2 H N N 223 +LYS HD3 H N N 224 +LYS HE2 H N N 225 +LYS HE3 H N N 226 +LYS HZ1 H N N 227 +LYS HZ2 H N N 228 +LYS HZ3 H N N 229 +LYS HXT H N N 230 +MET N N N N 231 +MET CA C N S 232 +MET C C N N 233 +MET O O N N 234 +MET CB C N N 235 +MET CG C N N 236 +MET SD S N N 237 +MET CE C N N 238 +MET OXT O N N 239 +MET H H N N 240 +MET H2 H N N 241 +MET HA H N N 242 +MET HB2 H N N 243 +MET HB3 H N N 244 +MET HG2 H N N 245 +MET HG3 H N N 246 +MET HE1 H N N 247 +MET HE2 H N N 248 +MET HE3 H N N 249 +MET HXT H N N 250 +PHE N N N N 251 +PHE CA C N S 252 +PHE C C N N 253 +PHE O O N N 254 +PHE CB C N N 255 +PHE CG C Y N 256 +PHE CD1 C Y N 257 +PHE CD2 C Y N 258 +PHE CE1 C Y N 259 +PHE CE2 C Y N 260 +PHE CZ C Y N 261 +PHE OXT O N N 262 +PHE H H N N 263 +PHE H2 H N N 264 +PHE HA H N N 265 +PHE HB2 H N N 266 +PHE HB3 H N N 267 +PHE HD1 H N N 268 +PHE HD2 H N N 269 +PHE HE1 H N N 270 +PHE HE2 H N N 271 +PHE HZ H N N 272 +PHE HXT H N N 273 +PRO N N N N 274 +PRO CA C N S 275 +PRO C C N N 276 +PRO O O N N 277 +PRO CB C N N 278 +PRO CG C N N 279 +PRO CD C N N 280 +PRO OXT O N N 281 +PRO H H N N 282 +PRO HA H N N 283 +PRO HB2 H N N 284 +PRO HB3 H N N 285 +PRO HG2 H N N 286 +PRO HG3 H N N 287 +PRO HD2 H N N 288 +PRO HD3 H N N 289 +PRO HXT H N N 290 +SER N N N N 291 +SER CA C N S 292 +SER C C N N 293 +SER O O N N 294 +SER CB C N N 295 +SER OG O N N 296 +SER OXT O N N 297 +SER H H N N 298 +SER H2 H N N 299 +SER HA H N N 300 +SER HB2 H N N 301 +SER HB3 H N N 302 +SER HG H N N 303 +SER HXT H N N 304 +THR N N N N 305 +THR CA C N S 306 +THR C C N N 307 +THR O O N N 308 +THR CB C N R 309 +THR OG1 O N N 310 +THR CG2 C N N 311 +THR OXT O N N 312 +THR H H N N 313 +THR H2 H N N 314 +THR HA H N N 315 +THR HB H N N 316 +THR HG1 H N N 317 +THR HG21 H N N 318 +THR HG22 H N N 319 +THR HG23 H N N 320 +THR HXT H N N 321 +TRP N N N N 322 +TRP CA C N S 323 +TRP C C N N 324 +TRP O O N N 325 +TRP CB C N N 326 +TRP CG C Y N 327 +TRP CD1 C Y N 328 +TRP CD2 C Y N 329 +TRP NE1 N Y N 330 +TRP CE2 C Y N 331 +TRP CE3 C Y N 332 +TRP CZ2 C Y N 333 +TRP CZ3 C Y N 334 +TRP CH2 C Y N 335 +TRP OXT O N N 336 +TRP H H N N 337 +TRP H2 H N N 338 +TRP HA H N N 339 +TRP HB2 H N N 340 +TRP HB3 H N N 341 +TRP HD1 H N N 342 +TRP HE1 H N N 343 +TRP HE3 H N N 344 +TRP HZ2 H N N 345 +TRP HZ3 H N N 346 +TRP HH2 H N N 347 +TRP HXT H N N 348 +TYR N N N N 349 +TYR CA C N S 350 +TYR C C N N 351 +TYR O O N N 352 +TYR CB C N N 353 +TYR CG C Y N 354 +TYR CD1 C Y N 355 +TYR CD2 C Y N 356 +TYR CE1 C Y N 357 +TYR CE2 C Y N 358 +TYR CZ C Y N 359 +TYR OH O N N 360 +TYR OXT O N N 361 +TYR H H N N 362 +TYR H2 H N N 363 +TYR HA H N N 364 +TYR HB2 H N N 365 +TYR HB3 H N N 366 +TYR HD1 H N N 367 +TYR HD2 H N N 368 +TYR HE1 H N N 369 +TYR HE2 H N N 370 +TYR HH H N N 371 +TYR HXT H N N 372 +VAL N N N N 373 +VAL CA C N S 374 +VAL C C N N 375 +VAL O O N N 376 +VAL CB C N N 377 +VAL CG1 C N N 378 +VAL CG2 C N N 379 +VAL OXT O N N 380 +VAL H H N N 381 +VAL H2 H N N 382 +VAL HA H N N 383 +VAL HB H N N 384 +VAL HG11 H N N 385 +VAL HG12 H N N 386 +VAL HG13 H N N 387 +VAL HG21 H N N 388 +VAL HG22 H N N 389 +VAL HG23 H N N 390 +VAL HXT H N N 391 +# +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +ALA N CA sing N N 1 +ALA N H sing N N 2 +ALA N H2 sing N N 3 +ALA CA C sing N N 4 +ALA CA CB sing N N 5 +ALA CA HA sing N N 6 +ALA C O doub N N 7 +ALA C OXT sing N N 8 +ALA CB HB1 sing N N 9 +ALA CB HB2 sing N N 10 +ALA CB HB3 sing N N 11 +ALA OXT HXT sing N N 12 +ARG N CA sing N N 13 +ARG N H sing N N 14 +ARG N H2 sing N N 15 +ARG CA C sing N N 16 +ARG CA CB sing N N 17 +ARG CA HA sing N N 18 +ARG C O doub N N 19 +ARG C OXT sing N N 20 +ARG CB CG sing N N 21 +ARG CB HB2 sing N N 22 +ARG CB HB3 sing N N 23 +ARG CG CD sing N N 24 +ARG CG HG2 sing N N 25 +ARG CG HG3 sing N N 26 +ARG CD NE sing N N 27 +ARG CD HD2 sing N N 28 +ARG CD HD3 sing N N 29 +ARG NE CZ sing N N 30 +ARG NE HE sing N N 31 +ARG CZ NH1 sing N N 32 +ARG CZ NH2 doub N N 33 +ARG NH1 HH11 sing N N 34 +ARG NH1 HH12 sing N N 35 +ARG NH2 HH21 sing N N 36 +ARG NH2 HH22 sing N N 37 +ARG OXT HXT sing N N 38 +ASN N CA sing N N 39 +ASN N H sing N N 40 +ASN N H2 sing N N 41 +ASN CA C sing N N 42 +ASN CA CB sing N N 43 +ASN CA HA sing N N 44 +ASN C O doub N N 45 +ASN C OXT sing N N 46 +ASN CB CG sing N N 47 +ASN CB HB2 sing N N 48 +ASN CB HB3 sing N N 49 +ASN CG OD1 doub N N 50 +ASN CG ND2 sing N N 51 +ASN ND2 HD21 sing N N 52 +ASN ND2 HD22 sing N N 53 +ASN OXT HXT sing N N 54 +ASP N CA sing N N 55 +ASP N H sing N N 56 +ASP N H2 sing N N 57 +ASP CA C sing N N 58 +ASP CA CB sing N N 59 +ASP CA HA sing N N 60 +ASP C O doub N N 61 +ASP C OXT sing N N 62 +ASP CB CG sing N N 63 +ASP CB HB2 sing N N 64 +ASP CB HB3 sing N N 65 +ASP CG OD1 doub N N 66 +ASP CG OD2 sing N N 67 +ASP OD2 HD2 sing N N 68 +ASP OXT HXT sing N N 69 +CYS N CA sing N N 70 +CYS N H sing N N 71 +CYS N H2 sing N N 72 +CYS CA C sing N N 73 +CYS CA CB sing N N 74 +CYS CA HA sing N N 75 +CYS C O doub N N 76 +CYS C OXT sing N N 77 +CYS CB SG sing N N 78 +CYS CB HB2 sing N N 79 +CYS CB HB3 sing N N 80 +CYS SG HG sing N N 81 +CYS OXT HXT sing N N 82 +GLN N CA sing N N 83 +GLN N H sing N N 84 +GLN N H2 sing N N 85 +GLN CA C sing N N 86 +GLN CA CB sing N N 87 +GLN CA HA sing N N 88 +GLN C O doub N N 89 +GLN C OXT sing N N 90 +GLN CB CG sing N N 91 +GLN CB HB2 sing N N 92 +GLN CB HB3 sing N N 93 +GLN CG CD sing N N 94 +GLN CG HG2 sing N N 95 +GLN CG HG3 sing N N 96 +GLN CD OE1 doub N N 97 +GLN CD NE2 sing N N 98 +GLN NE2 HE21 sing N N 99 +GLN NE2 HE22 sing N N 100 +GLN OXT HXT sing N N 101 +GLU N CA sing N N 102 +GLU N H sing N N 103 +GLU N H2 sing N N 104 +GLU CA C sing N N 105 +GLU CA CB sing N N 106 +GLU CA HA sing N N 107 +GLU C O doub N N 108 +GLU C OXT sing N N 109 +GLU CB CG sing N N 110 +GLU CB HB2 sing N N 111 +GLU CB HB3 sing N N 112 +GLU CG CD sing N N 113 +GLU CG HG2 sing N N 114 +GLU CG HG3 sing N N 115 +GLU CD OE1 doub N N 116 +GLU CD OE2 sing N N 117 +GLU OE2 HE2 sing N N 118 +GLU OXT HXT sing N N 119 +GLY N CA sing N N 120 +GLY N H sing N N 121 +GLY N H2 sing N N 122 +GLY CA C sing N N 123 +GLY CA HA2 sing N N 124 +GLY CA HA3 sing N N 125 +GLY C O doub N N 126 +GLY C OXT sing N N 127 +GLY OXT HXT sing N N 128 +HIS N CA sing N N 129 +HIS N H sing N N 130 +HIS N H2 sing N N 131 +HIS CA C sing N N 132 +HIS CA CB sing N N 133 +HIS CA HA sing N N 134 +HIS C O doub N N 135 +HIS C OXT sing N N 136 +HIS CB CG sing N N 137 +HIS CB HB2 sing N N 138 +HIS CB HB3 sing N N 139 +HIS CG ND1 sing Y N 140 +HIS CG CD2 doub Y N 141 +HIS ND1 CE1 doub Y N 142 +HIS ND1 HD1 sing N N 143 +HIS CD2 NE2 sing Y N 144 +HIS CD2 HD2 sing N N 145 +HIS CE1 NE2 sing Y N 146 +HIS CE1 HE1 sing N N 147 +HIS NE2 HE2 sing N N 148 +HIS OXT HXT sing N N 149 +HOH O H1 sing N N 150 +HOH O H2 sing N N 151 +ILE N CA sing N N 152 +ILE N H sing N N 153 +ILE N H2 sing N N 154 +ILE CA C sing N N 155 +ILE CA CB sing N N 156 +ILE CA HA sing N N 157 +ILE C O doub N N 158 +ILE C OXT sing N N 159 +ILE CB CG1 sing N N 160 +ILE CB CG2 sing N N 161 +ILE CB HB sing N N 162 +ILE CG1 CD1 sing N N 163 +ILE CG1 HG12 sing N N 164 +ILE CG1 HG13 sing N N 165 +ILE CG2 HG21 sing N N 166 +ILE CG2 HG22 sing N N 167 +ILE CG2 HG23 sing N N 168 +ILE CD1 HD11 sing N N 169 +ILE CD1 HD12 sing N N 170 +ILE CD1 HD13 sing N N 171 +ILE OXT HXT sing N N 172 +LEU N CA sing N N 173 +LEU N H sing N N 174 +LEU N H2 sing N N 175 +LEU CA C sing N N 176 +LEU CA CB sing N N 177 +LEU CA HA sing N N 178 +LEU C O doub N N 179 +LEU C OXT sing N N 180 +LEU CB CG sing N N 181 +LEU CB HB2 sing N N 182 +LEU CB HB3 sing N N 183 +LEU CG CD1 sing N N 184 +LEU CG CD2 sing N N 185 +LEU CG HG sing N N 186 +LEU CD1 HD11 sing N N 187 +LEU CD1 HD12 sing N N 188 +LEU CD1 HD13 sing N N 189 +LEU CD2 HD21 sing N N 190 +LEU CD2 HD22 sing N N 191 +LEU CD2 HD23 sing N N 192 +LEU OXT HXT sing N N 193 +LYS N CA sing N N 194 +LYS N H sing N N 195 +LYS N H2 sing N N 196 +LYS CA C sing N N 197 +LYS CA CB sing N N 198 +LYS CA HA sing N N 199 +LYS C O doub N N 200 +LYS C OXT sing N N 201 +LYS CB CG sing N N 202 +LYS CB HB2 sing N N 203 +LYS CB HB3 sing N N 204 +LYS CG CD sing N N 205 +LYS CG HG2 sing N N 206 +LYS CG HG3 sing N N 207 +LYS CD CE sing N N 208 +LYS CD HD2 sing N N 209 +LYS CD HD3 sing N N 210 +LYS CE NZ sing N N 211 +LYS CE HE2 sing N N 212 +LYS CE HE3 sing N N 213 +LYS NZ HZ1 sing N N 214 +LYS NZ HZ2 sing N N 215 +LYS NZ HZ3 sing N N 216 +LYS OXT HXT sing N N 217 +MET N CA sing N N 218 +MET N H sing N N 219 +MET N H2 sing N N 220 +MET CA C sing N N 221 +MET CA CB sing N N 222 +MET CA HA sing N N 223 +MET C O doub N N 224 +MET C OXT sing N N 225 +MET CB CG sing N N 226 +MET CB HB2 sing N N 227 +MET CB HB3 sing N N 228 +MET CG SD sing N N 229 +MET CG HG2 sing N N 230 +MET CG HG3 sing N N 231 +MET SD CE sing N N 232 +MET CE HE1 sing N N 233 +MET CE HE2 sing N N 234 +MET CE HE3 sing N N 235 +MET OXT HXT sing N N 236 +PHE N CA sing N N 237 +PHE N H sing N N 238 +PHE N H2 sing N N 239 +PHE CA C sing N N 240 +PHE CA CB sing N N 241 +PHE CA HA sing N N 242 +PHE C O doub N N 243 +PHE C OXT sing N N 244 +PHE CB CG sing N N 245 +PHE CB HB2 sing N N 246 +PHE CB HB3 sing N N 247 +PHE CG CD1 doub Y N 248 +PHE CG CD2 sing Y N 249 +PHE CD1 CE1 sing Y N 250 +PHE CD1 HD1 sing N N 251 +PHE CD2 CE2 doub Y N 252 +PHE CD2 HD2 sing N N 253 +PHE CE1 CZ doub Y N 254 +PHE CE1 HE1 sing N N 255 +PHE CE2 CZ sing Y N 256 +PHE CE2 HE2 sing N N 257 +PHE CZ HZ sing N N 258 +PHE OXT HXT sing N N 259 +PRO N CA sing N N 260 +PRO N CD sing N N 261 +PRO N H sing N N 262 +PRO CA C sing N N 263 +PRO CA CB sing N N 264 +PRO CA HA sing N N 265 +PRO C O doub N N 266 +PRO C OXT sing N N 267 +PRO CB CG sing N N 268 +PRO CB HB2 sing N N 269 +PRO CB HB3 sing N N 270 +PRO CG CD sing N N 271 +PRO CG HG2 sing N N 272 +PRO CG HG3 sing N N 273 +PRO CD HD2 sing N N 274 +PRO CD HD3 sing N N 275 +PRO OXT HXT sing N N 276 +SER N CA sing N N 277 +SER N H sing N N 278 +SER N H2 sing N N 279 +SER CA C sing N N 280 +SER CA CB sing N N 281 +SER CA HA sing N N 282 +SER C O doub N N 283 +SER C OXT sing N N 284 +SER CB OG sing N N 285 +SER CB HB2 sing N N 286 +SER CB HB3 sing N N 287 +SER OG HG sing N N 288 +SER OXT HXT sing N N 289 +THR N CA sing N N 290 +THR N H sing N N 291 +THR N H2 sing N N 292 +THR CA C sing N N 293 +THR CA CB sing N N 294 +THR CA HA sing N N 295 +THR C O doub N N 296 +THR C OXT sing N N 297 +THR CB OG1 sing N N 298 +THR CB CG2 sing N N 299 +THR CB HB sing N N 300 +THR OG1 HG1 sing N N 301 +THR CG2 HG21 sing N N 302 +THR CG2 HG22 sing N N 303 +THR CG2 HG23 sing N N 304 +THR OXT HXT sing N N 305 +TRP N CA sing N N 306 +TRP N H sing N N 307 +TRP N H2 sing N N 308 +TRP CA C sing N N 309 +TRP CA CB sing N N 310 +TRP CA HA sing N N 311 +TRP C O doub N N 312 +TRP C OXT sing N N 313 +TRP CB CG sing N N 314 +TRP CB HB2 sing N N 315 +TRP CB HB3 sing N N 316 +TRP CG CD1 doub Y N 317 +TRP CG CD2 sing Y N 318 +TRP CD1 NE1 sing Y N 319 +TRP CD1 HD1 sing N N 320 +TRP CD2 CE2 doub Y N 321 +TRP CD2 CE3 sing Y N 322 +TRP NE1 CE2 sing Y N 323 +TRP NE1 HE1 sing N N 324 +TRP CE2 CZ2 sing Y N 325 +TRP CE3 CZ3 doub Y N 326 +TRP CE3 HE3 sing N N 327 +TRP CZ2 CH2 doub Y N 328 +TRP CZ2 HZ2 sing N N 329 +TRP CZ3 CH2 sing Y N 330 +TRP CZ3 HZ3 sing N N 331 +TRP CH2 HH2 sing N N 332 +TRP OXT HXT sing N N 333 +TYR N CA sing N N 334 +TYR N H sing N N 335 +TYR N H2 sing N N 336 +TYR CA C sing N N 337 +TYR CA CB sing N N 338 +TYR CA HA sing N N 339 +TYR C O doub N N 340 +TYR C OXT sing N N 341 +TYR CB CG sing N N 342 +TYR CB HB2 sing N N 343 +TYR CB HB3 sing N N 344 +TYR CG CD1 doub Y N 345 +TYR CG CD2 sing Y N 346 +TYR CD1 CE1 sing Y N 347 +TYR CD1 HD1 sing N N 348 +TYR CD2 CE2 doub Y N 349 +TYR CD2 HD2 sing N N 350 +TYR CE1 CZ doub Y N 351 +TYR CE1 HE1 sing N N 352 +TYR CE2 CZ sing Y N 353 +TYR CE2 HE2 sing N N 354 +TYR CZ OH sing N N 355 +TYR OH HH sing N N 356 +TYR OXT HXT sing N N 357 +VAL N CA sing N N 358 +VAL N H sing N N 359 +VAL N H2 sing N N 360 +VAL CA C sing N N 361 +VAL CA CB sing N N 362 +VAL CA HA sing N N 363 +VAL C O doub N N 364 +VAL C OXT sing N N 365 +VAL CB CG1 sing N N 366 +VAL CB CG2 sing N N 367 +VAL CB HB sing N N 368 +VAL CG1 HG11 sing N N 369 +VAL CG1 HG12 sing N N 370 +VAL CG1 HG13 sing N N 371 +VAL CG2 HG21 sing N N 372 +VAL CG2 HG22 sing N N 373 +VAL CG2 HG23 sing N N 374 +VAL OXT HXT sing N N 375 +# +_atom_sites.entry_id 1F2N +_atom_sites.fract_transf_matrix[1][1] 0.003527 +_atom_sites.fract_transf_matrix[1][2] 0.000000 +_atom_sites.fract_transf_matrix[1][3] -0.000037 +_atom_sites.fract_transf_matrix[2][1] 0.000000 +_atom_sites.fract_transf_matrix[2][2] 0.002489 +_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] 0.003521 +_atom_sites.fract_transf_vector[1] 0.00000 +_atom_sites.fract_transf_vector[2] 0.00000 +_atom_sites.fract_transf_vector[3] 0.00000 +# +loop_ +_atom_type.symbol +C +CA +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 . LEU A 1 50 ? 115.155 3.909 179.230 1.00 87.17 ? 50 LEU A N 1 +ATOM 2 C CA . LEU A 1 50 ? 115.426 5.289 178.733 1.00 88.95 ? 50 LEU A CA 1 +ATOM 3 C C . LEU A 1 50 ? 114.708 6.370 179.533 1.00 90.75 ? 50 LEU A C 1 +ATOM 4 O O . LEU A 1 50 ? 115.344 7.329 179.952 1.00 93.43 ? 50 LEU A O 1 +ATOM 5 C CB . LEU A 1 50 ? 115.038 5.421 177.249 1.00 87.26 ? 50 LEU A CB 1 +ATOM 6 C CG . LEU A 1 50 ? 113.944 4.501 176.678 1.00 89.08 ? 50 LEU A CG 1 +ATOM 7 C CD1 . LEU A 1 50 ? 112.826 5.343 176.058 1.00 83.94 ? 50 LEU A CD1 1 +ATOM 8 C CD2 . LEU A 1 50 ? 114.561 3.559 175.644 1.00 81.34 ? 50 LEU A CD2 1 +ATOM 9 N N . SER A 1 51 ? 113.399 6.237 179.755 1.00 92.90 ? 51 SER A N 1 +ATOM 10 C CA . SER A 1 51 ? 112.691 7.280 180.508 1.00 94.17 ? 51 SER A CA 1 +ATOM 11 C C . SER A 1 51 ? 111.521 6.887 181.433 1.00 94.13 ? 51 SER A C 1 +ATOM 12 O O . SER A 1 51 ? 111.207 5.705 181.617 1.00 91.72 ? 51 SER A O 1 +ATOM 13 C CB . SER A 1 51 ? 112.228 8.382 179.540 1.00 93.09 ? 51 SER A CB 1 +ATOM 14 O OG . SER A 1 51 ? 111.783 7.854 178.299 1.00 89.23 ? 51 SER A OG 1 +ATOM 15 N N . SER A 1 52 ? 110.892 7.910 182.016 1.00 92.48 ? 52 SER A N 1 +ATOM 16 C CA . SER A 1 52 ? 109.764 7.749 182.937 1.00 89.02 ? 52 SER A CA 1 +ATOM 17 C C . SER A 1 52 ? 110.113 6.823 184.090 1.00 88.97 ? 52 SER A C 1 +ATOM 18 O O . SER A 1 52 ? 109.722 5.651 184.110 1.00 88.11 ? 52 SER A O 1 +ATOM 19 C CB . SER A 1 52 ? 108.530 7.219 182.193 1.00 88.39 ? 52 SER A CB 1 +ATOM 20 O OG . SER A 1 52 ? 107.399 8.032 182.461 1.00 83.18 ? 52 SER A OG 1 +ATOM 21 N N . ASN A 1 53 ? 110.850 7.373 185.052 1.00 85.98 ? 53 ASN A N 1 +ATOM 22 C CA . ASN A 1 53 ? 111.295 6.646 186.237 1.00 79.12 ? 53 ASN A CA 1 +ATOM 23 C C . ASN A 1 53 ? 112.338 5.590 185.902 1.00 73.67 ? 53 ASN A C 1 +ATOM 24 O O . ASN A 1 53 ? 112.346 4.540 186.537 1.00 79.44 ? 53 ASN A O 1 +ATOM 25 C CB . ASN A 1 53 ? 110.116 5.951 186.940 1.00 80.63 ? 53 ASN A CB 1 +ATOM 26 C CG . ASN A 1 53 ? 108.893 6.830 187.053 1.00 86.96 ? 53 ASN A CG 1 +ATOM 27 O OD1 . ASN A 1 53 ? 108.993 8.022 187.352 1.00 91.39 ? 53 ASN A OD1 1 +ATOM 28 N ND2 . ASN A 1 53 ? 107.720 6.242 186.813 1.00 84.94 ? 53 ASN A ND2 1 +ATOM 29 N N . THR A 1 54 ? 113.213 5.837 184.929 1.00 63.09 ? 54 THR A N 1 +ATOM 30 C CA . THR A 1 54 ? 114.209 4.819 184.594 1.00 60.24 ? 54 THR A CA 1 +ATOM 31 C C . THR A 1 54 ? 115.455 5.286 183.836 1.00 62.34 ? 54 THR A C 1 +ATOM 32 O O . THR A 1 54 ? 115.342 5.918 182.789 1.00 71.26 ? 54 THR A O 1 +ATOM 33 C CB . THR A 1 54 ? 113.563 3.657 183.760 1.00 56.73 ? 54 THR A CB 1 +ATOM 34 O OG1 . THR A 1 54 ? 112.474 3.079 184.482 1.00 59.90 ? 54 THR A OG1 1 +ATOM 35 C CG2 . THR A 1 54 ? 114.573 2.557 183.476 1.00 46.46 ? 54 THR A CG2 1 +ATOM 36 N N . TRP A 1 55 ? 116.643 4.982 184.367 1.00 58.72 ? 55 TRP A N 1 +ATOM 37 C CA . TRP A 1 55 ? 117.905 5.310 183.676 1.00 63.38 ? 55 TRP A CA 1 +ATOM 38 C C . TRP A 1 55 ? 118.983 4.336 184.121 1.00 56.02 ? 55 TRP A C 1 +ATOM 39 O O . TRP A 1 55 ? 119.174 4.139 185.321 1.00 56.71 ? 55 TRP A O 1 +ATOM 40 C CB . TRP A 1 55 ? 118.384 6.728 183.979 1.00 77.96 ? 55 TRP A CB 1 +ATOM 41 C CG . TRP A 1 55 ? 117.485 7.801 183.461 1.00 88.44 ? 55 TRP A CG 1 +ATOM 42 C CD1 . TRP A 1 55 ? 116.539 8.480 184.189 1.00 89.89 ? 55 TRP A CD1 1 +ATOM 43 C CD2 . TRP A 1 55 ? 117.433 8.352 182.127 1.00 89.83 ? 55 TRP A CD2 1 +ATOM 44 N NE1 . TRP A 1 55 ? 115.904 9.410 183.403 1.00 87.78 ? 55 TRP A NE1 1 +ATOM 45 C CE2 . TRP A 1 55 ? 116.429 9.354 182.134 1.00 89.42 ? 55 TRP A CE2 1 +ATOM 46 C CE3 . TRP A 1 55 ? 118.133 8.093 180.929 1.00 86.66 ? 55 TRP A CE3 1 +ATOM 47 C CZ2 . TRP A 1 55 ? 116.103 10.108 180.988 1.00 86.63 ? 55 TRP A CZ2 1 +ATOM 48 C CZ3 . TRP A 1 55 ? 117.811 8.845 179.788 1.00 84.37 ? 55 TRP A CZ3 1 +ATOM 49 C CH2 . TRP A 1 55 ? 116.804 9.835 179.831 1.00 85.90 ? 55 TRP A CH2 1 +ATOM 50 N N . PRO A 1 56 ? 119.747 3.762 183.165 1.00 45.76 ? 56 PRO A N 1 +ATOM 51 C CA . PRO A 1 56 ? 120.801 2.792 183.495 1.00 41.83 ? 56 PRO A CA 1 +ATOM 52 C C . PRO A 1 56 ? 121.960 3.440 184.208 1.00 41.16 ? 56 PRO A C 1 +ATOM 53 O O . PRO A 1 56 ? 122.237 4.613 184.003 1.00 43.48 ? 56 PRO A O 1 +ATOM 54 C CB . PRO A 1 56 ? 121.244 2.228 182.141 1.00 37.00 ? 56 PRO A CB 1 +ATOM 55 C CG . PRO A 1 56 ? 120.275 2.763 181.141 1.00 40.02 ? 56 PRO A CG 1 +ATOM 56 C CD . PRO A 1 56 ? 119.707 4.032 181.722 1.00 42.98 ? 56 PRO A CD 1 +ATOM 57 N N . LEU A 1 57 ? 122.643 2.668 185.041 1.00 36.38 ? 57 LEU A N 1 +ATOM 58 C CA . LEU A 1 57 ? 123.782 3.177 185.788 1.00 31.23 ? 57 LEU A CA 1 +ATOM 59 C C . LEU A 1 57 ? 124.903 2.160 185.738 1.00 31.14 ? 57 LEU A C 1 +ATOM 60 O O . LEU A 1 57 ? 124.716 1.006 186.117 1.00 35.15 ? 57 LEU A O 1 +ATOM 61 C CB . LEU A 1 57 ? 123.380 3.433 187.240 1.00 27.51 ? 57 LEU A CB 1 +ATOM 62 C CG . LEU A 1 57 ? 124.504 3.930 188.146 1.00 27.47 ? 57 LEU A CG 1 +ATOM 63 C CD1 . LEU A 1 57 ? 124.676 5.417 187.943 1.00 32.46 ? 57 LEU A CD1 1 +ATOM 64 C CD2 . LEU A 1 57 ? 124.184 3.636 189.603 1.00 34.39 ? 57 LEU A CD2 1 +ATOM 65 N N . HIS A 1 58 ? 126.062 2.585 185.249 1.00 28.33 ? 58 HIS A N 1 +ATOM 66 C CA . HIS A 1 58 ? 127.224 1.707 185.165 1.00 26.98 ? 58 HIS A CA 1 +ATOM 67 C C . HIS A 1 58 ? 128.245 2.240 186.150 1.00 25.92 ? 58 HIS A C 1 +ATOM 68 O O . HIS A 1 58 ? 128.617 3.406 186.089 1.00 35.59 ? 58 HIS A O 1 +ATOM 69 C CB . HIS A 1 58 ? 127.801 1.714 183.752 1.00 26.93 ? 58 HIS A CB 1 +ATOM 70 C CG . HIS A 1 58 ? 126.874 1.136 182.725 1.00 44.97 ? 58 HIS A CG 1 +ATOM 71 N ND1 . HIS A 1 58 ? 127.309 0.712 181.488 1.00 53.66 ? 58 HIS A ND1 1 +ATOM 72 C CD2 . HIS A 1 58 ? 125.538 0.921 182.747 1.00 50.91 ? 58 HIS A CD2 1 +ATOM 73 C CE1 . HIS A 1 58 ? 126.277 0.259 180.791 1.00 57.71 ? 58 HIS A CE1 1 +ATOM 74 N NE2 . HIS A 1 58 ? 125.190 0.377 181.537 1.00 50.50 ? 58 HIS A NE2 1 +ATOM 75 N N . SER A 1 59 ? 128.696 1.396 187.067 1.00 24.95 ? 59 SER A N 1 +ATOM 76 C CA . SER A 1 59 ? 129.649 1.847 188.065 1.00 23.09 ? 59 SER A CA 1 +ATOM 77 C C . SER A 1 59 ? 130.731 0.843 188.403 1.00 21.63 ? 59 SER A C 1 +ATOM 78 O O . SER A 1 59 ? 130.615 -0.347 188.111 1.00 24.30 ? 59 SER A O 1 +ATOM 79 C CB . SER A 1 59 ? 128.905 2.226 189.344 1.00 28.41 ? 59 SER A CB 1 +ATOM 80 O OG . SER A 1 59 ? 128.149 3.407 189.144 1.00 40.53 ? 59 SER A OG 1 +ATOM 81 N N . VAL A 1 60 ? 131.793 1.351 189.016 1.00 17.69 ? 60 VAL A N 1 +ATOM 82 C CA . VAL A 1 60 ? 132.920 0.537 189.449 1.00 17.35 ? 60 VAL A CA 1 +ATOM 83 C C . VAL A 1 60 ? 133.268 1.039 190.837 1.00 21.69 ? 60 VAL A C 1 +ATOM 84 O O . VAL A 1 60 ? 133.422 2.241 191.049 1.00 30.67 ? 60 VAL A O 1 +ATOM 85 C CB . VAL A 1 60 ? 134.143 0.723 188.547 1.00 12.15 ? 60 VAL A CB 1 +ATOM 86 C CG1 . VAL A 1 60 ? 135.389 0.296 189.284 1.00 13.85 ? 60 VAL A CG1 1 +ATOM 87 C CG2 . VAL A 1 60 ? 133.982 -0.089 187.281 1.00 18.96 ? 60 VAL A CG2 1 +ATOM 88 N N . GLU A 1 61 ? 133.389 0.129 191.789 1.00 22.01 ? 61 GLU A N 1 +ATOM 89 C CA . GLU A 1 61 ? 133.703 0.541 193.141 1.00 23.48 ? 61 GLU A CA 1 +ATOM 90 C C . GLU A 1 61 ? 134.424 -0.553 193.898 1.00 23.39 ? 61 GLU A C 1 +ATOM 91 O O . GLU A 1 61 ? 134.269 -1.735 193.610 1.00 25.77 ? 61 GLU A O 1 +ATOM 92 C CB . GLU A 1 61 ? 132.413 0.915 193.880 1.00 26.23 ? 61 GLU A CB 1 +ATOM 93 C CG . GLU A 1 61 ? 132.624 1.762 195.129 1.00 32.16 ? 61 GLU A CG 1 +ATOM 94 C CD . GLU A 1 61 ? 131.366 2.505 195.555 1.00 38.86 ? 61 GLU A CD 1 +ATOM 95 O OE1 . GLU A 1 61 ? 130.456 2.663 194.709 1.00 41.24 ? 61 GLU A OE1 1 +ATOM 96 O OE2 . GLU A 1 61 ? 131.290 2.932 196.734 1.00 32.50 ? 61 GLU A OE2 1 +ATOM 97 N N . PHE A 1 62 ? 135.232 -0.146 194.863 1.00 23.85 ? 62 PHE A N 1 +ATOM 98 C CA . PHE A 1 62 ? 135.952 -1.089 195.692 1.00 22.82 ? 62 PHE A CA 1 +ATOM 99 C C . PHE A 1 62 ? 134.893 -1.776 196.551 1.00 23.55 ? 62 PHE A C 1 +ATOM 100 O O . PHE A 1 62 ? 134.049 -1.112 197.153 1.00 22.57 ? 62 PHE A O 1 +ATOM 101 C CB . PHE A 1 62 ? 136.945 -0.337 196.572 1.00 20.69 ? 62 PHE A CB 1 +ATOM 102 C CG . PHE A 1 62 ? 137.456 -1.135 197.727 1.00 20.72 ? 62 PHE A CG 1 +ATOM 103 C CD1 . PHE A 1 62 ? 138.472 -2.065 197.550 1.00 21.23 ? 62 PHE A CD1 1 +ATOM 104 C CD2 . PHE A 1 62 ? 136.940 -0.941 198.998 1.00 15.72 ? 62 PHE A CD2 1 +ATOM 105 C CE1 . PHE A 1 62 ? 138.970 -2.787 198.622 1.00 18.04 ? 62 PHE A CE1 1 +ATOM 106 C CE2 . PHE A 1 62 ? 137.433 -1.660 200.075 1.00 16.55 ? 62 PHE A CE2 1 +ATOM 107 C CZ . PHE A 1 62 ? 138.450 -2.584 199.887 1.00 15.76 ? 62 PHE A CZ 1 +ATOM 108 N N . LEU A 1 63 ? 134.926 -3.102 196.594 1.00 22.59 ? 63 LEU A N 1 +ATOM 109 C CA . LEU A 1 63 ? 133.956 -3.847 197.382 1.00 19.63 ? 63 LEU A CA 1 +ATOM 110 C C . LEU A 1 63 ? 134.494 -4.149 198.771 1.00 22.12 ? 63 LEU A C 1 +ATOM 111 O O . LEU A 1 63 ? 133.888 -3.776 199.773 1.00 26.39 ? 63 LEU A O 1 +ATOM 112 C CB . LEU A 1 63 ? 133.593 -5.157 196.683 1.00 16.98 ? 63 LEU A CB 1 +ATOM 113 C CG . LEU A 1 63 ? 132.678 -6.100 197.471 1.00 16.83 ? 63 LEU A CG 1 +ATOM 114 C CD1 . LEU A 1 63 ? 131.405 -5.376 197.852 1.00 13.18 ? 63 LEU A CD1 1 +ATOM 115 C CD2 . LEU A 1 63 ? 132.360 -7.327 196.634 1.00 18.79 ? 63 LEU A CD2 1 +ATOM 116 N N . ALA A 1 64 ? 135.638 -4.824 198.824 1.00 21.83 ? 64 ALA A N 1 +ATOM 117 C CA . ALA A 1 64 ? 136.249 -5.185 200.093 1.00 20.30 ? 64 ALA A CA 1 +ATOM 118 C C . ALA A 1 64 ? 137.615 -5.811 199.874 1.00 22.03 ? 64 ALA A C 1 +ATOM 119 O O . ALA A 1 64 ? 137.968 -6.179 198.758 1.00 26.26 ? 64 ALA A O 1 +ATOM 120 C CB . ALA A 1 64 ? 135.356 -6.162 200.829 1.00 18.63 ? 64 ALA A CB 1 +ATOM 121 N N . ASP A 1 65 ? 138.382 -5.923 200.952 1.00 22.05 ? 65 ASP A N 1 +ATOM 122 C CA . ASP A 1 65 ? 139.707 -6.526 200.908 1.00 21.93 ? 65 ASP A CA 1 +ATOM 123 C C . ASP A 1 65 ? 139.515 -8.029 200.971 1.00 25.29 ? 65 ASP A C 1 +ATOM 124 O O . ASP A 1 65 ? 138.636 -8.511 201.685 1.00 25.86 ? 65 ASP A O 1 +ATOM 125 C CB . ASP A 1 65 ? 140.525 -6.107 202.129 1.00 24.43 ? 65 ASP A CB 1 +ATOM 126 C CG . ASP A 1 65 ? 141.222 -4.783 201.942 1.00 33.09 ? 65 ASP A CG 1 +ATOM 127 O OD1 . ASP A 1 65 ? 140.905 -4.071 200.967 1.00 39.84 ? 65 ASP A OD1 1 +ATOM 128 O OD2 . ASP A 1 65 ? 142.092 -4.452 202.776 1.00 35.59 ? 65 ASP A OD2 1 +ATOM 129 N N . PHE A 1 66 ? 140.313 -8.778 200.223 1.00 26.61 ? 66 PHE A N 1 +ATOM 130 C CA . PHE A 1 66 ? 140.202 -10.228 200.287 1.00 23.98 ? 66 PHE A CA 1 +ATOM 131 C C . PHE A 1 66 ? 141.005 -10.591 201.524 1.00 24.64 ? 66 PHE A C 1 +ATOM 132 O O . PHE A 1 66 ? 142.234 -10.521 201.514 1.00 24.51 ? 66 PHE A O 1 +ATOM 133 C CB . PHE A 1 66 ? 140.815 -10.881 199.050 1.00 21.53 ? 66 PHE A CB 1 +ATOM 134 C CG . PHE A 1 66 ? 141.017 -12.363 199.186 1.00 19.58 ? 66 PHE A CG 1 +ATOM 135 C CD1 . PHE A 1 66 ? 140.031 -13.165 199.747 1.00 19.20 ? 66 PHE A CD1 1 +ATOM 136 C CD2 . PHE A 1 66 ? 142.194 -12.961 198.745 1.00 21.06 ? 66 PHE A CD2 1 +ATOM 137 C CE1 . PHE A 1 66 ? 140.213 -14.543 199.868 1.00 18.23 ? 66 PHE A CE1 1 +ATOM 138 C CE2 . PHE A 1 66 ? 142.384 -14.338 198.862 1.00 20.71 ? 66 PHE A CE2 1 +ATOM 139 C CZ . PHE A 1 66 ? 141.389 -15.129 199.424 1.00 21.10 ? 66 PHE A CZ 1 +ATOM 140 N N . LYS A 1 67 ? 140.305 -10.946 202.597 1.00 26.28 ? 67 LYS A N 1 +ATOM 141 C CA . LYS A 1 67 ? 140.950 -11.297 203.857 1.00 23.15 ? 67 LYS A CA 1 +ATOM 142 C C . LYS A 1 67 ? 141.031 -12.803 204.049 1.00 23.50 ? 67 LYS A C 1 +ATOM 143 O O . LYS A 1 67 ? 140.026 -13.505 203.956 1.00 26.77 ? 67 LYS A O 1 +ATOM 144 C CB . LYS A 1 67 ? 140.183 -10.686 205.030 1.00 22.89 ? 67 LYS A CB 1 +ATOM 145 C CG . LYS A 1 67 ? 140.121 -9.171 205.030 1.00 27.52 ? 67 LYS A CG 1 +ATOM 146 C CD . LYS A 1 67 ? 141.349 -8.575 205.690 1.00 41.21 ? 67 LYS A CD 1 +ATOM 147 C CE . LYS A 1 67 ? 141.316 -7.049 205.625 1.00 55.15 ? 67 LYS A CE 1 +ATOM 148 N NZ . LYS A 1 67 ? 142.652 -6.427 205.913 1.00 55.94 ? 67 LYS A NZ 1 +ATOM 149 N N . ARG A 1 68 ? 142.233 -13.295 204.320 1.00 23.35 ? 68 ARG A N 1 +ATOM 150 C CA . ARG A 1 68 ? 142.434 -14.718 204.541 1.00 22.91 ? 68 ARG A CA 1 +ATOM 151 C C . ARG A 1 68 ? 142.596 -14.976 206.029 1.00 24.97 ? 68 ARG A C 1 +ATOM 152 O O . ARG A 1 68 ? 143.511 -14.442 206.658 1.00 22.29 ? 68 ARG A O 1 +ATOM 153 C CB . ARG A 1 68 ? 143.681 -15.197 203.803 1.00 16.30 ? 68 ARG A CB 1 +ATOM 154 C CG . ARG A 1 68 ? 143.673 -14.843 202.344 1.00 19.88 ? 68 ARG A CG 1 +ATOM 155 C CD . ARG A 1 68 ? 144.627 -15.716 201.576 1.00 19.83 ? 68 ARG A CD 1 +ATOM 156 N NE . ARG A 1 68 ? 146.015 -15.419 201.904 1.00 21.35 ? 68 ARG A NE 1 +ATOM 157 C CZ . ARG A 1 68 ? 147.037 -16.154 201.490 1.00 21.91 ? 68 ARG A CZ 1 +ATOM 158 N NH1 . ARG A 1 68 ? 146.814 -17.217 200.725 1.00 26.76 ? 68 ARG A NH1 1 +ATOM 159 N NH2 . ARG A 1 68 ? 148.273 -15.831 201.837 1.00 13.18 ? 68 ARG A NH2 1 +ATOM 160 N N . SER A 1 69 ? 141.704 -15.788 206.590 1.00 29.09 ? 69 SER A N 1 +ATOM 161 C CA . SER A 1 69 ? 141.773 -16.113 208.009 1.00 31.92 ? 69 SER A CA 1 +ATOM 162 C C . SER A 1 69 ? 142.836 -17.162 208.249 1.00 36.00 ? 69 SER A C 1 +ATOM 163 O O . SER A 1 69 ? 142.965 -18.128 207.488 1.00 34.01 ? 69 SER A O 1 +ATOM 164 C CB . SER A 1 69 ? 140.437 -16.648 208.522 1.00 37.48 ? 69 SER A CB 1 +ATOM 165 O OG . SER A 1 69 ? 140.552 -17.053 209.879 1.00 32.10 ? 69 SER A OG 1 +ATOM 166 N N . SER A 1 70 ? 143.594 -16.971 209.318 1.00 36.43 ? 70 SER A N 1 +ATOM 167 C CA . SER A 1 70 ? 144.648 -17.902 209.662 1.00 39.42 ? 70 SER A CA 1 +ATOM 168 C C . SER A 1 70 ? 144.081 -19.107 210.406 1.00 34.43 ? 70 SER A C 1 +ATOM 169 O O . SER A 1 70 ? 144.770 -20.105 210.613 1.00 32.19 ? 70 SER A O 1 +ATOM 170 C CB . SER A 1 70 ? 145.682 -17.194 210.531 1.00 45.27 ? 70 SER A CB 1 +ATOM 171 O OG . SER A 1 70 ? 146.843 -17.992 210.687 1.00 64.96 ? 70 SER A OG 1 +ATOM 172 N N . THR A 1 71 ? 142.811 -19.017 210.782 1.00 35.57 ? 71 THR A N 1 +ATOM 173 C CA . THR A 1 71 ? 142.168 -20.080 211.539 1.00 36.62 ? 71 THR A CA 1 +ATOM 174 C C . THR A 1 71 ? 140.877 -20.639 210.942 1.00 35.44 ? 71 THR A C 1 +ATOM 175 O O . THR A 1 71 ? 140.609 -21.830 211.063 1.00 39.21 ? 71 THR A O 1 +ATOM 176 C CB . THR A 1 71 ? 141.875 -19.600 212.975 1.00 35.09 ? 71 THR A CB 1 +ATOM 177 O OG1 . THR A 1 71 ? 140.800 -18.651 212.957 1.00 33.80 ? 71 THR A OG1 1 +ATOM 178 C CG2 . THR A 1 71 ? 143.105 -18.927 213.565 1.00 32.92 ? 71 THR A CG2 1 +ATOM 179 N N . SER A 1 72 ? 140.075 -19.792 210.306 1.00 33.19 ? 72 SER A N 1 +ATOM 180 C CA . SER A 1 72 ? 138.818 -20.251 209.722 1.00 33.78 ? 72 SER A CA 1 +ATOM 181 C C . SER A 1 72 ? 138.934 -20.647 208.254 1.00 36.29 ? 72 SER A C 1 +ATOM 182 O O . SER A 1 72 ? 139.665 -20.021 207.484 1.00 41.54 ? 72 SER A O 1 +ATOM 183 C CB . SER A 1 72 ? 137.747 -19.174 209.863 1.00 33.46 ? 72 SER A CB 1 +ATOM 184 O OG . SER A 1 72 ? 136.597 -19.512 209.109 1.00 35.78 ? 72 SER A OG 1 +ATOM 185 N N . ALA A 1 73 ? 138.200 -21.687 207.874 1.00 35.44 ? 73 ALA A N 1 +ATOM 186 C CA . ALA A 1 73 ? 138.201 -22.178 206.500 1.00 33.76 ? 73 ALA A CA 1 +ATOM 187 C C . ALA A 1 73 ? 136.918 -21.745 205.812 1.00 33.96 ? 73 ALA A C 1 +ATOM 188 O O . ALA A 1 73 ? 136.735 -21.965 204.617 1.00 34.83 ? 73 ALA A O 1 +ATOM 189 C CB . ALA A 1 73 ? 138.304 -23.689 206.488 1.00 35.33 ? 73 ALA A CB 1 +ATOM 190 N N . ASP A 1 74 ? 136.032 -21.128 206.583 1.00 34.86 ? 74 ASP A N 1 +ATOM 191 C CA . ASP A 1 74 ? 134.751 -20.657 206.076 1.00 35.39 ? 74 ASP A CA 1 +ATOM 192 C C . ASP A 1 74 ? 134.887 -19.529 205.063 1.00 31.01 ? 74 ASP A C 1 +ATOM 193 O O . ASP A 1 74 ? 135.868 -18.786 205.063 1.00 32.67 ? 74 ASP A O 1 +ATOM 194 C CB . ASP A 1 74 ? 133.888 -20.180 207.236 1.00 42.81 ? 74 ASP A CB 1 +ATOM 195 C CG . ASP A 1 74 ? 132.913 -21.228 207.692 1.00 53.98 ? 74 ASP A CG 1 +ATOM 196 O OD1 . ASP A 1 74 ? 132.000 -21.565 206.902 1.00 60.86 ? 74 ASP A OD1 1 +ATOM 197 O OD2 . ASP A 1 74 ? 133.063 -21.715 208.835 1.00 56.79 ? 74 ASP A OD2 1 +ATOM 198 N N . ALA A 1 75 ? 133.894 -19.397 204.199 1.00 23.97 ? 75 ALA A N 1 +ATOM 199 C CA . ALA A 1 75 ? 133.927 -18.346 203.200 1.00 22.09 ? 75 ALA A CA 1 +ATOM 200 C C . ALA A 1 75 ? 133.302 -17.088 203.774 1.00 22.78 ? 75 ALA A C 1 +ATOM 201 O O . ALA A 1 75 ? 132.388 -17.156 204.593 1.00 28.53 ? 75 ALA A O 1 +ATOM 202 C CB . ALA A 1 75 ? 133.170 -18.778 201.953 1.00 17.02 ? 75 ALA A CB 1 +ATOM 203 N N . THR A 1 76 ? 133.819 -15.938 203.362 1.00 22.26 ? 76 THR A N 1 +ATOM 204 C CA . THR A 1 76 ? 133.274 -14.670 203.805 1.00 17.32 ? 76 THR A CA 1 +ATOM 205 C C . THR A 1 76 ? 132.175 -14.366 202.803 1.00 22.91 ? 76 THR A C 1 +ATOM 206 O O . THR A 1 76 ? 132.278 -14.691 201.618 1.00 22.83 ? 76 THR A O 1 +ATOM 207 C CB . THR A 1 76 ? 134.314 -13.558 203.770 1.00 19.56 ? 76 THR A CB 1 +ATOM 208 O OG1 . THR A 1 76 ? 135.304 -13.804 204.775 1.00 21.29 ? 76 THR A OG1 1 +ATOM 209 C CG2 . THR A 1 76 ? 133.654 -12.215 204.028 1.00 18.06 ? 76 THR A CG2 1 +ATOM 210 N N . THR A 1 77 ? 131.123 -13.729 203.283 1.00 23.67 ? 77 THR A N 1 +ATOM 211 C CA . THR A 1 77 ? 129.978 -13.438 202.453 1.00 20.01 ? 77 THR A CA 1 +ATOM 212 C C . THR A 1 77 ? 129.724 -11.937 202.319 1.00 21.13 ? 77 THR A C 1 +ATOM 213 O O . THR A 1 77 ? 129.842 -11.188 203.289 1.00 27.11 ? 77 THR A O 1 +ATOM 214 C CB . THR A 1 77 ? 128.770 -14.187 203.057 1.00 20.32 ? 77 THR A CB 1 +ATOM 215 O OG1 . THR A 1 77 ? 128.370 -15.218 202.152 1.00 25.26 ? 77 THR A OG1 1 +ATOM 216 C CG2 . THR A 1 77 ? 127.608 -13.247 203.378 1.00 28.89 ? 77 THR A CG2 1 +ATOM 217 N N . TYR A 1 78 ? 129.390 -11.499 201.110 1.00 17.47 ? 78 TYR A N 1 +ATOM 218 C CA . TYR A 1 78 ? 129.119 -10.087 200.853 1.00 15.94 ? 78 TYR A CA 1 +ATOM 219 C C . TYR A 1 78 ? 127.755 -9.935 200.191 1.00 18.51 ? 78 TYR A C 1 +ATOM 220 O O . TYR A 1 78 ? 127.475 -10.581 199.180 1.00 24.26 ? 78 TYR A O 1 +ATOM 221 C CB . TYR A 1 78 ? 130.199 -9.505 199.941 1.00 11.85 ? 78 TYR A CB 1 +ATOM 222 C CG . TYR A 1 78 ? 131.596 -9.644 200.495 1.00 16.87 ? 78 TYR A CG 1 +ATOM 223 C CD1 . TYR A 1 78 ? 132.348 -10.797 200.265 1.00 20.63 ? 78 TYR A CD1 1 +ATOM 224 C CD2 . TYR A 1 78 ? 132.164 -8.630 201.267 1.00 16.52 ? 78 TYR A CD2 1 +ATOM 225 C CE1 . TYR A 1 78 ? 133.632 -10.937 200.795 1.00 20.28 ? 78 TYR A CE1 1 +ATOM 226 C CE2 . TYR A 1 78 ? 133.442 -8.757 201.800 1.00 12.47 ? 78 TYR A CE2 1 +ATOM 227 C CZ . TYR A 1 78 ? 134.169 -9.911 201.562 1.00 19.71 ? 78 TYR A CZ 1 +ATOM 228 O OH . TYR A 1 78 ? 135.426 -10.046 202.103 1.00 20.24 ? 78 TYR A OH 1 +ATOM 229 N N . ASP A 1 79 ? 126.901 -9.089 200.756 1.00 17.00 ? 79 ASP A N 1 +ATOM 230 C CA . ASP A 1 79 ? 125.573 -8.888 200.188 1.00 18.92 ? 79 ASP A CA 1 +ATOM 231 C C . ASP A 1 79 ? 125.623 -7.971 198.981 1.00 19.96 ? 79 ASP A C 1 +ATOM 232 O O . ASP A 1 79 ? 126.082 -6.832 199.061 1.00 20.44 ? 79 ASP A O 1 +ATOM 233 C CB . ASP A 1 79 ? 124.627 -8.306 201.229 1.00 21.84 ? 79 ASP A CB 1 +ATOM 234 C CG . ASP A 1 79 ? 124.401 -9.240 202.385 1.00 25.08 ? 79 ASP A CG 1 +ATOM 235 O OD1 . ASP A 1 79 ? 124.406 -10.472 202.180 1.00 23.27 ? 79 ASP A OD1 1 +ATOM 236 O OD2 . ASP A 1 79 ? 124.221 -8.734 203.508 1.00 36.83 ? 79 ASP A OD2 1 +ATOM 237 N N . CYS A 1 80 ? 125.134 -8.468 197.857 1.00 20.91 ? 80 CYS A N 1 +ATOM 238 C CA . CYS A 1 80 ? 125.151 -7.688 196.638 1.00 23.85 ? 80 CYS A CA 1 +ATOM 239 C C . CYS A 1 80 ? 123.959 -6.753 196.520 1.00 24.20 ? 80 CYS A C 1 +ATOM 240 O O . CYS A 1 80 ? 123.005 -7.011 195.782 1.00 25.74 ? 80 CYS A O 1 +ATOM 241 C CB . CYS A 1 80 ? 125.233 -8.627 195.443 1.00 22.03 ? 80 CYS A CB 1 +ATOM 242 S SG . CYS A 1 80 ? 126.706 -9.671 195.524 1.00 30.21 ? 80 CYS A SG 1 +ATOM 243 N N . VAL A 1 81 ? 124.032 -5.660 197.271 1.00 20.83 ? 81 VAL A N 1 +ATOM 244 C CA . VAL A 1 81 ? 122.993 -4.645 197.274 1.00 17.75 ? 81 VAL A CA 1 +ATOM 245 C C . VAL A 1 81 ? 123.685 -3.291 197.271 1.00 21.35 ? 81 VAL A C 1 +ATOM 246 O O . VAL A 1 81 ? 124.786 -3.145 197.807 1.00 19.01 ? 81 VAL A O 1 +ATOM 247 C CB . VAL A 1 81 ? 122.095 -4.762 198.522 1.00 15.12 ? 81 VAL A CB 1 +ATOM 248 C CG1 . VAL A 1 81 ? 121.173 -5.954 198.371 1.00 11.48 ? 81 VAL A CG1 1 +ATOM 249 C CG2 . VAL A 1 81 ? 122.951 -4.902 199.786 1.00 13.06 ? 81 VAL A CG2 1 +ATOM 250 N N . PRO A 1 82 ? 123.048 -2.279 196.667 1.00 20.24 ? 82 PRO A N 1 +ATOM 251 C CA . PRO A 1 82 ? 123.615 -0.931 196.592 1.00 20.52 ? 82 PRO A CA 1 +ATOM 252 C C . PRO A 1 82 ? 124.177 -0.344 197.878 1.00 21.40 ? 82 PRO A C 1 +ATOM 253 O O . PRO A 1 82 ? 125.254 0.255 197.858 1.00 20.23 ? 82 PRO A O 1 +ATOM 254 C CB . PRO A 1 82 ? 122.468 -0.089 196.043 1.00 18.38 ? 82 PRO A CB 1 +ATOM 255 C CG . PRO A 1 82 ? 121.663 -1.049 195.252 1.00 20.78 ? 82 PRO A CG 1 +ATOM 256 C CD . PRO A 1 82 ? 121.738 -2.352 195.999 1.00 20.57 ? 82 PRO A CD 1 +ATOM 257 N N . PHE A 1 83 ? 123.480 -0.512 198.999 1.00 19.31 ? 83 PHE A N 1 +ATOM 258 C CA . PHE A 1 83 ? 123.973 0.095 200.227 1.00 19.54 ? 83 PHE A CA 1 +ATOM 259 C C . PHE A 1 83 ? 125.344 -0.364 200.717 1.00 20.12 ? 83 PHE A C 1 +ATOM 260 O O . PHE A 1 83 ? 125.902 0.230 201.636 1.00 23.80 ? 83 PHE A O 1 +ATOM 261 C CB . PHE A 1 83 ? 122.912 0.007 201.341 1.00 19.26 ? 83 PHE A CB 1 +ATOM 262 C CG . PHE A 1 83 ? 122.811 -1.329 202.018 1.00 19.65 ? 83 PHE A CG 1 +ATOM 263 C CD1 . PHE A 1 83 ? 123.806 -1.770 202.882 1.00 23.56 ? 83 PHE A CD1 1 +ATOM 264 C CD2 . PHE A 1 83 ? 121.682 -2.120 201.846 1.00 19.58 ? 83 PHE A CD2 1 +ATOM 265 C CE1 . PHE A 1 83 ? 123.671 -2.981 203.569 1.00 23.50 ? 83 PHE A CE1 1 +ATOM 266 C CE2 . PHE A 1 83 ? 121.540 -3.334 202.532 1.00 19.99 ? 83 PHE A CE2 1 +ATOM 267 C CZ . PHE A 1 83 ? 122.535 -3.762 203.392 1.00 14.66 ? 83 PHE A CZ 1 +ATOM 268 N N . ASN A 1 84 ? 125.903 -1.392 200.089 1.00 18.67 ? 84 ASN A N 1 +ATOM 269 C CA . ASN A 1 84 ? 127.224 -1.876 200.476 1.00 17.88 ? 84 ASN A CA 1 +ATOM 270 C C . ASN A 1 84 ? 128.305 -1.266 199.582 1.00 22.16 ? 84 ASN A C 1 +ATOM 271 O O . ASN A 1 84 ? 129.461 -1.681 199.609 1.00 29.44 ? 84 ASN A O 1 +ATOM 272 C CB . ASN A 1 84 ? 127.277 -3.401 200.400 1.00 19.83 ? 84 ASN A CB 1 +ATOM 273 C CG . ASN A 1 84 ? 126.756 -4.055 201.658 1.00 24.35 ? 84 ASN A CG 1 +ATOM 274 O OD1 . ASN A 1 84 ? 126.767 -3.453 202.729 1.00 25.30 ? 84 ASN A OD1 1 +ATOM 275 N ND2 . ASN A 1 84 ? 126.289 -5.291 201.538 1.00 28.12 ? 84 ASN A ND2 1 +ATOM 276 N N . LEU A 1 85 ? 127.915 -0.278 198.788 1.00 21.81 ? 85 LEU A N 1 +ATOM 277 C CA . LEU A 1 85 ? 128.835 0.413 197.898 1.00 18.53 ? 85 LEU A CA 1 +ATOM 278 C C . LEU A 1 85 ? 128.525 1.901 198.025 1.00 20.72 ? 85 LEU A C 1 +ATOM 279 O O . LEU A 1 85 ? 127.689 2.434 197.294 1.00 22.97 ? 85 LEU A O 1 +ATOM 280 C CB . LEU A 1 85 ? 128.623 -0.042 196.454 1.00 22.04 ? 85 LEU A CB 1 +ATOM 281 C CG . LEU A 1 85 ? 128.719 -1.542 196.167 1.00 23.70 ? 85 LEU A CG 1 +ATOM 282 C CD1 . LEU A 1 85 ? 128.451 -1.780 194.689 1.00 17.97 ? 85 LEU A CD1 1 +ATOM 283 C CD2 . LEU A 1 85 ? 130.092 -2.071 196.552 1.00 20.01 ? 85 LEU A CD2 1 +ATOM 284 N N . PRO A 1 86 ? 129.195 2.587 198.967 1.00 17.44 ? 86 PRO A N 1 +ATOM 285 C CA . PRO A 1 86 ? 129.052 4.013 199.266 1.00 14.91 ? 86 PRO A CA 1 +ATOM 286 C C . PRO A 1 86 ? 128.601 4.905 198.114 1.00 17.38 ? 86 PRO A C 1 +ATOM 287 O O . PRO A 1 86 ? 127.534 5.516 198.181 1.00 20.74 ? 86 PRO A O 1 +ATOM 288 C CB . PRO A 1 86 ? 130.426 4.408 199.784 1.00 7.23 ? 86 PRO A CB 1 +ATOM 289 C CG . PRO A 1 86 ? 131.038 3.144 200.271 1.00 7.26 ? 86 PRO A CG 1 +ATOM 290 C CD . PRO A 1 86 ? 130.202 1.971 199.839 1.00 15.13 ? 86 PRO A CD 1 +ATOM 291 N N . ARG A 1 87 ? 129.404 4.987 197.058 1.00 14.66 ? 87 ARG A N 1 +ATOM 292 C CA . ARG A 1 87 ? 129.033 5.836 195.940 1.00 14.12 ? 87 ARG A CA 1 +ATOM 293 C C . ARG A 1 87 ? 127.756 5.361 195.265 1.00 17.56 ? 87 ARG A C 1 +ATOM 294 O O . ARG A 1 87 ? 126.808 6.131 195.112 1.00 22.46 ? 87 ARG A O 1 +ATOM 295 C CB . ARG A 1 87 ? 130.154 5.908 194.915 1.00 12.65 ? 87 ARG A CB 1 +ATOM 296 C CG . ARG A 1 87 ? 129.902 6.968 193.869 1.00 13.70 ? 87 ARG A CG 1 +ATOM 297 C CD . ARG A 1 87 ? 130.926 6.934 192.764 1.00 15.95 ? 87 ARG A CD 1 +ATOM 298 N NE . ARG A 1 87 ? 130.532 7.803 191.664 1.00 14.23 ? 87 ARG A NE 1 +ATOM 299 C CZ . ARG A 1 87 ? 129.893 7.381 190.579 1.00 21.29 ? 87 ARG A CZ 1 +ATOM 300 N NH1 . ARG A 1 87 ? 129.581 6.098 190.449 1.00 19.06 ? 87 ARG A NH1 1 +ATOM 301 N NH2 . ARG A 1 87 ? 129.561 8.243 189.626 1.00 25.32 ? 87 ARG A NH2 1 +ATOM 302 N N . VAL A 1 88 ? 127.726 4.096 194.859 1.00 17.07 ? 88 VAL A N 1 +ATOM 303 C CA . VAL A 1 88 ? 126.539 3.554 194.208 1.00 16.18 ? 88 VAL A CA 1 +ATOM 304 C C . VAL A 1 88 ? 125.334 3.780 195.114 1.00 16.10 ? 88 VAL A C 1 +ATOM 305 O O . VAL A 1 88 ? 124.249 4.118 194.643 1.00 15.34 ? 88 VAL A O 1 +ATOM 306 C CB . VAL A 1 88 ? 126.683 2.039 193.928 1.00 13.25 ? 88 VAL A CB 1 +ATOM 307 C CG1 . VAL A 1 88 ? 125.353 1.461 193.486 1.00 13.53 ? 88 VAL A CG1 1 +ATOM 308 C CG2 . VAL A 1 88 ? 127.719 1.811 192.857 1.00 16.64 ? 88 VAL A CG2 1 +ATOM 309 N N . TRP A 1 89 ? 125.534 3.602 196.417 1.00 16.16 ? 89 TRP A N 1 +ATOM 310 C CA . TRP A 1 89 ? 124.457 3.791 197.378 1.00 16.44 ? 89 TRP A CA 1 +ATOM 311 C C . TRP A 1 89 ? 123.927 5.214 197.305 1.00 17.94 ? 89 TRP A C 1 +ATOM 312 O O . TRP A 1 89 ? 122.720 5.441 197.296 1.00 20.24 ? 89 TRP A O 1 +ATOM 313 C CB . TRP A 1 89 ? 124.949 3.508 198.795 1.00 12.91 ? 89 TRP A CB 1 +ATOM 314 C CG . TRP A 1 89 ? 123.932 3.841 199.850 1.00 17.03 ? 89 TRP A CG 1 +ATOM 315 C CD1 . TRP A 1 89 ? 124.110 4.661 200.922 1.00 17.04 ? 89 TRP A CD1 1 +ATOM 316 C CD2 . TRP A 1 89 ? 122.575 3.373 199.922 1.00 20.28 ? 89 TRP A CD2 1 +ATOM 317 N NE1 . TRP A 1 89 ? 122.951 4.736 201.662 1.00 18.11 ? 89 TRP A NE1 1 +ATOM 318 C CE2 . TRP A 1 89 ? 121.993 3.957 201.071 1.00 20.39 ? 89 TRP A CE2 1 +ATOM 319 C CE3 . TRP A 1 89 ? 121.794 2.519 199.129 1.00 21.33 ? 89 TRP A CE3 1 +ATOM 320 C CZ2 . TRP A 1 89 ? 120.665 3.714 201.448 1.00 22.11 ? 89 TRP A CZ2 1 +ATOM 321 C CZ3 . TRP A 1 89 ? 120.472 2.277 199.505 1.00 21.93 ? 89 TRP A CZ3 1 +ATOM 322 C CH2 . TRP A 1 89 ? 119.923 2.875 200.655 1.00 22.89 ? 89 TRP A CH2 1 +ATOM 323 N N . SER A 1 90 ? 124.843 6.170 197.247 1.00 18.16 ? 90 SER A N 1 +ATOM 324 C CA . SER A 1 90 ? 124.482 7.576 197.180 1.00 17.19 ? 90 SER A CA 1 +ATOM 325 C C . SER A 1 90 ? 123.556 7.867 196.006 1.00 16.32 ? 90 SER A C 1 +ATOM 326 O O . SER A 1 90 ? 122.803 8.840 196.028 1.00 18.12 ? 90 SER A O 1 +ATOM 327 C CB . SER A 1 90 ? 125.747 8.428 197.072 1.00 17.03 ? 90 SER A CB 1 +ATOM 328 O OG . SER A 1 90 ? 125.440 9.733 196.618 1.00 23.27 ? 90 SER A OG 1 +ATOM 329 N N . LEU A 1 91 ? 123.613 7.023 194.982 1.00 16.26 ? 91 LEU A N 1 +ATOM 330 C CA . LEU A 1 91 ? 122.771 7.195 193.802 1.00 18.35 ? 91 LEU A CA 1 +ATOM 331 C C . LEU A 1 91 ? 121.490 6.388 193.928 1.00 20.03 ? 91 LEU A C 1 +ATOM 332 O O . LEU A 1 91 ? 120.390 6.917 193.785 1.00 24.11 ? 91 LEU A O 1 +ATOM 333 C CB . LEU A 1 91 ? 123.508 6.731 192.550 1.00 18.07 ? 91 LEU A CB 1 +ATOM 334 C CG . LEU A 1 91 ? 124.683 7.570 192.066 1.00 23.09 ? 91 LEU A CG 1 +ATOM 335 C CD1 . LEU A 1 91 ? 125.711 6.662 191.433 1.00 21.12 ? 91 LEU A CD1 1 +ATOM 336 C CD2 . LEU A 1 91 ? 124.196 8.599 191.064 1.00 26.80 ? 91 LEU A CD2 1 +ATOM 337 N N . ALA A 1 92 ? 121.649 5.096 194.193 1.00 19.85 ? 92 ALA A N 1 +ATOM 338 C CA . ALA A 1 92 ? 120.526 4.177 194.321 1.00 16.86 ? 92 ALA A CA 1 +ATOM 339 C C . ALA A 1 92 ? 119.507 4.591 195.370 1.00 16.22 ? 92 ALA A C 1 +ATOM 340 O O . ALA A 1 92 ? 118.317 4.340 195.207 1.00 22.89 ? 92 ALA A O 1 +ATOM 341 C CB . ALA A 1 92 ? 121.039 2.781 194.630 1.00 11.12 ? 92 ALA A CB 1 +ATOM 342 N N . ARG A 1 93 ? 119.966 5.224 196.443 1.00 15.32 ? 93 ARG A N 1 +ATOM 343 C CA . ARG A 1 93 ? 119.069 5.641 197.516 1.00 18.31 ? 93 ARG A CA 1 +ATOM 344 C C . ARG A 1 93 ? 118.056 6.696 197.074 1.00 17.78 ? 93 ARG A C 1 +ATOM 345 O O . ARG A 1 93 ? 117.085 6.964 197.779 1.00 18.52 ? 93 ARG A O 1 +ATOM 346 C CB . ARG A 1 93 ? 119.880 6.176 198.694 1.00 16.20 ? 93 ARG A CB 1 +ATOM 347 C CG . ARG A 1 93 ? 120.758 7.352 198.318 1.00 25.41 ? 93 ARG A CG 1 +ATOM 348 C CD . ARG A 1 93 ? 121.536 7.846 199.506 1.00 29.63 ? 93 ARG A CD 1 +ATOM 349 N NE . ARG A 1 93 ? 120.685 7.927 200.684 1.00 29.29 ? 93 ARG A NE 1 +ATOM 350 C CZ . ARG A 1 93 ? 121.139 7.965 201.930 1.00 25.83 ? 93 ARG A CZ 1 +ATOM 351 N NH1 . ARG A 1 93 ? 122.443 7.927 202.163 1.00 17.63 ? 93 ARG A NH1 1 +ATOM 352 N NH2 . ARG A 1 93 ? 120.285 8.041 202.940 1.00 27.74 ? 93 ARG A NH2 1 +ATOM 353 N N . CYS A 1 94 ? 118.283 7.302 195.915 1.00 16.54 ? 94 CYS A N 1 +ATOM 354 C CA . CYS A 1 94 ? 117.368 8.319 195.415 1.00 18.51 ? 94 CYS A CA 1 +ATOM 355 C C . CYS A 1 94 ? 116.232 7.664 194.646 1.00 19.71 ? 94 CYS A C 1 +ATOM 356 O O . CYS A 1 94 ? 115.351 8.336 194.099 1.00 20.17 ? 94 CYS A O 1 +ATOM 357 C CB . CYS A 1 94 ? 118.108 9.292 194.505 1.00 19.25 ? 94 CYS A CB 1 +ATOM 358 S SG . CYS A 1 94 ? 119.429 10.154 195.339 1.00 27.36 ? 94 CYS A SG 1 +ATOM 359 N N . TYR A 1 95 ? 116.251 6.341 194.619 1.00 15.30 ? 95 TYR A N 1 +ATOM 360 C CA . TYR A 1 95 ? 115.232 5.600 193.915 1.00 15.51 ? 95 TYR A CA 1 +ATOM 361 C C . TYR A 1 95 ? 114.657 4.531 194.818 1.00 18.02 ? 95 TYR A C 1 +ATOM 362 O O . TYR A 1 95 ? 115.329 4.054 195.729 1.00 20.34 ? 95 TYR A O 1 +ATOM 363 C CB . TYR A 1 95 ? 115.834 5.000 192.656 1.00 16.43 ? 95 TYR A CB 1 +ATOM 364 C CG . TYR A 1 95 ? 116.167 6.057 191.629 1.00 18.20 ? 95 TYR A CG 1 +ATOM 365 C CD1 . TYR A 1 95 ? 115.201 6.498 190.731 1.00 18.59 ? 95 TYR A CD1 1 +ATOM 366 C CD2 . TYR A 1 95 ? 117.443 6.629 191.564 1.00 19.89 ? 95 TYR A CD2 1 +ATOM 367 C CE1 . TYR A 1 95 ? 115.484 7.478 189.788 1.00 22.11 ? 95 TYR A CE1 1 +ATOM 368 C CE2 . TYR A 1 95 ? 117.742 7.616 190.619 1.00 17.22 ? 95 TYR A CE2 1 +ATOM 369 C CZ . TYR A 1 95 ? 116.752 8.034 189.735 1.00 22.72 ? 95 TYR A CZ 1 +ATOM 370 O OH . TYR A 1 95 ? 117.007 9.004 188.793 1.00 22.67 ? 95 TYR A OH 1 +ATOM 371 N N . SER A 1 96 ? 113.404 4.168 194.566 1.00 22.44 ? 96 SER A N 1 +ATOM 372 C CA . SER A 1 96 ? 112.707 3.178 195.374 1.00 27.23 ? 96 SER A CA 1 +ATOM 373 C C . SER A 1 96 ? 113.040 1.757 194.977 1.00 26.97 ? 96 SER A C 1 +ATOM 374 O O . SER A 1 96 ? 113.152 0.878 195.826 1.00 25.55 ? 96 SER A O 1 +ATOM 375 C CB . SER A 1 96 ? 111.197 3.381 195.258 1.00 27.83 ? 96 SER A CB 1 +ATOM 376 O OG . SER A 1 96 ? 110.533 2.830 196.379 1.00 44.15 ? 96 SER A OG 1 +ATOM 377 N N . MET A 1 97 ? 113.198 1.542 193.678 1.00 27.54 ? 97 MET A N 1 +ATOM 378 C CA . MET A 1 97 ? 113.485 0.220 193.161 1.00 26.22 ? 97 MET A CA 1 +ATOM 379 C C . MET A 1 97 ? 114.727 0.147 192.305 1.00 25.41 ? 97 MET A C 1 +ATOM 380 O O . MET A 1 97 ? 115.065 1.088 191.596 1.00 28.47 ? 97 MET A O 1 +ATOM 381 C CB . MET A 1 97 ? 112.305 -0.267 192.336 1.00 31.86 ? 97 MET A CB 1 +ATOM 382 C CG . MET A 1 97 ? 111.739 -1.563 192.832 1.00 43.39 ? 97 MET A CG 1 +ATOM 383 S SD . MET A 1 97 ? 110.254 -1.225 193.709 1.00 36.37 ? 97 MET A SD 1 +ATOM 384 C CE . MET A 1 97 ? 109.265 -0.595 192.344 1.00 45.83 ? 97 MET A CE 1 +ATOM 385 N N . TRP A 1 98 ? 115.403 -0.990 192.364 1.00 23.28 ? 98 TRP A N 1 +ATOM 386 C CA . TRP A 1 98 ? 116.596 -1.187 191.561 1.00 22.22 ? 98 TRP A CA 1 +ATOM 387 C C . TRP A 1 98 ? 116.545 -2.564 190.936 1.00 20.58 ? 98 TRP A C 1 +ATOM 388 O O . TRP A 1 98 ? 115.801 -3.432 191.386 1.00 22.02 ? 98 TRP A O 1 +ATOM 389 C CB . TRP A 1 98 ? 117.863 -1.019 192.410 1.00 18.09 ? 98 TRP A CB 1 +ATOM 390 C CG . TRP A 1 98 ? 118.231 -2.200 193.251 1.00 16.78 ? 98 TRP A CG 1 +ATOM 391 C CD1 . TRP A 1 98 ? 117.564 -2.669 194.347 1.00 20.67 ? 98 TRP A CD1 1 +ATOM 392 C CD2 . TRP A 1 98 ? 119.372 -3.049 193.081 1.00 18.43 ? 98 TRP A CD2 1 +ATOM 393 N NE1 . TRP A 1 98 ? 118.220 -3.759 194.871 1.00 18.75 ? 98 TRP A NE1 1 +ATOM 394 C CE2 . TRP A 1 98 ? 119.332 -4.015 194.113 1.00 19.66 ? 98 TRP A CE2 1 +ATOM 395 C CE3 . TRP A 1 98 ? 120.426 -3.089 192.156 1.00 19.12 ? 98 TRP A CE3 1 +ATOM 396 C CZ2 . TRP A 1 98 ? 120.307 -5.011 194.247 1.00 18.16 ? 98 TRP A CZ2 1 +ATOM 397 C CZ3 . TRP A 1 98 ? 121.394 -4.079 192.289 1.00 18.01 ? 98 TRP A CZ3 1 +ATOM 398 C CH2 . TRP A 1 98 ? 121.326 -5.027 193.328 1.00 18.08 ? 98 TRP A CH2 1 +ATOM 399 N N . LYS A 1 99 ? 117.320 -2.747 189.878 1.00 20.04 ? 99 LYS A N 1 +ATOM 400 C CA . LYS A 1 99 ? 117.377 -4.017 189.171 1.00 20.53 ? 99 LYS A CA 1 +ATOM 401 C C . LYS A 1 99 ? 118.799 -4.179 188.649 1.00 23.46 ? 99 LYS A C 1 +ATOM 402 O O . LYS A 1 99 ? 119.242 -3.433 187.771 1.00 26.99 ? 99 LYS A O 1 +ATOM 403 C CB . LYS A 1 99 ? 116.377 -4.011 188.016 1.00 21.33 ? 99 LYS A CB 1 +ATOM 404 C CG . LYS A 1 99 ? 116.585 -5.095 186.984 1.00 20.21 ? 99 LYS A CG 1 +ATOM 405 C CD . LYS A 1 99 ? 115.257 -5.712 186.593 1.00 31.00 ? 99 LYS A CD 1 +ATOM 406 C CE . LYS A 1 99 ? 115.147 -5.903 185.090 1.00 34.73 ? 99 LYS A CE 1 +ATOM 407 N NZ . LYS A 1 99 ? 115.328 -4.623 184.359 1.00 43.50 ? 99 LYS A NZ 1 +ATOM 408 N N . PRO A 1 100 ? 119.541 -5.154 189.190 1.00 21.83 ? 100 PRO A N 1 +ATOM 409 C CA . PRO A 1 100 ? 120.915 -5.361 188.737 1.00 18.80 ? 100 PRO A CA 1 +ATOM 410 C C . PRO A 1 100 ? 120.932 -5.935 187.337 1.00 19.39 ? 100 PRO A C 1 +ATOM 411 O O . PRO A 1 100 ? 120.226 -6.889 187.023 1.00 24.81 ? 100 PRO A O 1 +ATOM 412 C CB . PRO A 1 100 ? 121.489 -6.334 189.756 1.00 13.93 ? 100 PRO A CB 1 +ATOM 413 C CG . PRO A 1 100 ? 120.313 -7.097 190.217 1.00 23.17 ? 100 PRO A CG 1 +ATOM 414 C CD . PRO A 1 100 ? 119.153 -6.134 190.217 1.00 20.82 ? 100 PRO A CD 1 +ATOM 415 N N . THR A 1 101 ? 121.749 -5.333 186.496 1.00 21.92 ? 101 THR A N 1 +ATOM 416 C CA . THR A 1 101 ? 121.893 -5.756 185.121 1.00 18.94 ? 101 THR A CA 1 +ATOM 417 C C . THR A 1 101 ? 123.226 -6.480 184.955 1.00 19.63 ? 101 THR A C 1 +ATOM 418 O O . THR A 1 101 ? 123.349 -7.363 184.112 1.00 13.05 ? 101 THR A O 1 +ATOM 419 C CB . THR A 1 101 ? 121.843 -4.533 184.209 1.00 19.76 ? 101 THR A CB 1 +ATOM 420 O OG1 . THR A 1 101 ? 120.484 -4.292 183.855 1.00 27.70 ? 101 THR A OG1 1 +ATOM 421 C CG2 . THR A 1 101 ? 122.688 -4.727 182.957 1.00 29.95 ? 101 THR A CG2 1 +ATOM 422 N N . ARG A 1 102 ? 124.220 -6.112 185.766 1.00 21.26 ? 102 ARG A N 1 +ATOM 423 C CA . ARG A 1 102 ? 125.518 -6.746 185.656 1.00 23.16 ? 102 ARG A CA 1 +ATOM 424 C C . ARG A 1 102 ? 126.141 -7.333 186.915 1.00 28.12 ? 102 ARG A C 1 +ATOM 425 O O . ARG A 1 102 ? 126.212 -8.554 187.057 1.00 41.91 ? 102 ARG A O 1 +ATOM 426 C CB . ARG A 1 102 ? 126.520 -5.802 185.019 1.00 21.15 ? 102 ARG A CB 1 +ATOM 427 C CG . ARG A 1 102 ? 127.801 -6.507 184.625 1.00 22.26 ? 102 ARG A CG 1 +ATOM 428 C CD . ARG A 1 102 ? 128.663 -5.636 183.757 1.00 31.07 ? 102 ARG A CD 1 +ATOM 429 N NE . ARG A 1 102 ? 130.057 -6.059 183.789 1.00 43.16 ? 102 ARG A NE 1 +ATOM 430 C CZ . ARG A 1 102 ? 131.035 -5.422 183.153 1.00 50.89 ? 102 ARG A CZ 1 +ATOM 431 N NH1 . ARG A 1 102 ? 130.756 -4.330 182.449 1.00 48.90 ? 102 ARG A NH1 1 +ATOM 432 N NH2 . ARG A 1 102 ? 132.287 -5.870 183.223 1.00 44.19 ? 102 ARG A NH2 1 +ATOM 433 N N . TRP A 1 103 ? 126.608 -6.497 187.827 1.00 20.65 ? 103 TRP A N 1 +ATOM 434 C CA . TRP A 1 103 ? 127.263 -7.019 189.038 1.00 23.12 ? 103 TRP A CA 1 +ATOM 435 C C . TRP A 1 103 ? 128.360 -8.087 188.867 1.00 19.34 ? 103 TRP A C 1 +ATOM 436 O O . TRP A 1 103 ? 128.092 -9.283 188.973 1.00 15.98 ? 103 TRP A O 1 +ATOM 437 C CB . TRP A 1 103 ? 126.250 -7.576 190.047 1.00 16.35 ? 103 TRP A CB 1 +ATOM 438 C CG . TRP A 1 103 ? 126.789 -7.417 191.430 1.00 19.53 ? 103 TRP A CG 1 +ATOM 439 C CD1 . TRP A 1 103 ? 127.863 -8.072 191.973 1.00 22.24 ? 103 TRP A CD1 1 +ATOM 440 C CD2 . TRP A 1 103 ? 126.396 -6.431 192.392 1.00 20.73 ? 103 TRP A CD2 1 +ATOM 441 N NE1 . TRP A 1 103 ? 128.168 -7.547 193.207 1.00 18.31 ? 103 TRP A NE1 1 +ATOM 442 C CE2 . TRP A 1 103 ? 127.284 -6.540 193.490 1.00 20.03 ? 103 TRP A CE2 1 +ATOM 443 C CE3 . TRP A 1 103 ? 125.385 -5.463 192.431 1.00 16.78 ? 103 TRP A CE3 1 +ATOM 444 C CZ2 . TRP A 1 103 ? 127.188 -5.715 194.616 1.00 19.85 ? 103 TRP A CZ2 1 +ATOM 445 C CZ3 . TRP A 1 103 ? 125.290 -4.643 193.550 1.00 22.15 ? 103 TRP A CZ3 1 +ATOM 446 C CH2 . TRP A 1 103 ? 126.188 -4.775 194.628 1.00 19.71 ? 103 TRP A CH2 1 +ATOM 447 N N . ASP A 1 104 ? 129.594 -7.640 188.636 1.00 22.34 ? 104 ASP A N 1 +ATOM 448 C CA . ASP A 1 104 ? 130.751 -8.530 188.492 1.00 24.10 ? 104 ASP A CA 1 +ATOM 449 C C . ASP A 1 104 ? 131.771 -8.116 189.541 1.00 25.01 ? 104 ASP A C 1 +ATOM 450 O O . ASP A 1 104 ? 131.984 -6.924 189.759 1.00 32.18 ? 104 ASP A O 1 +ATOM 451 C CB . ASP A 1 104 ? 131.408 -8.372 187.123 1.00 26.11 ? 104 ASP A CB 1 +ATOM 452 C CG . ASP A 1 104 ? 130.616 -9.013 186.019 1.00 31.78 ? 104 ASP A CG 1 +ATOM 453 O OD1 . ASP A 1 104 ? 129.653 -9.744 186.331 1.00 35.33 ? 104 ASP A OD1 1 +ATOM 454 O OD2 . ASP A 1 104 ? 130.959 -8.784 184.838 1.00 32.16 ? 104 ASP A OD2 1 +ATOM 455 N N . VAL A 1 105 ? 132.398 -9.083 190.198 1.00 22.19 ? 105 VAL A N 1 +ATOM 456 C CA . VAL A 1 105 ? 133.403 -8.753 191.196 1.00 17.90 ? 105 VAL A CA 1 +ATOM 457 C C . VAL A 1 105 ? 134.755 -9.282 190.733 1.00 20.28 ? 105 VAL A C 1 +ATOM 458 O O . VAL A 1 105 ? 134.941 -10.488 190.532 1.00 19.90 ? 105 VAL A O 1 +ATOM 459 C CB . VAL A 1 105 ? 133.043 -9.329 192.574 1.00 17.35 ? 105 VAL A CB 1 +ATOM 460 C CG1 . VAL A 1 105 ? 134.157 -9.063 193.563 1.00 14.06 ? 105 VAL A CG1 1 +ATOM 461 C CG2 . VAL A 1 105 ? 131.767 -8.689 193.067 1.00 19.80 ? 105 VAL A CG2 1 +ATOM 462 N N . VAL A 1 106 ? 135.685 -8.351 190.545 1.00 20.03 ? 106 VAL A N 1 +ATOM 463 C CA . VAL A 1 106 ? 137.030 -8.654 190.086 1.00 19.27 ? 106 VAL A CA 1 +ATOM 464 C C . VAL A 1 106 ? 138.007 -8.737 191.238 1.00 20.80 ? 106 VAL A C 1 +ATOM 465 O O . VAL A 1 106 ? 137.973 -7.914 192.153 1.00 20.97 ? 106 VAL A O 1 +ATOM 466 C CB . VAL A 1 106 ? 137.574 -7.557 189.154 1.00 20.81 ? 106 VAL A CB 1 +ATOM 467 C CG1 . VAL A 1 106 ? 138.665 -8.125 188.281 1.00 24.16 ? 106 VAL A CG1 1 +ATOM 468 C CG2 . VAL A 1 106 ? 136.463 -6.978 188.313 1.00 31.38 ? 106 VAL A CG2 1 +ATOM 469 N N . TYR A 1 107 ? 138.881 -9.734 191.187 1.00 19.23 ? 107 TYR A N 1 +ATOM 470 C CA . TYR A 1 107 ? 139.903 -9.878 192.205 1.00 18.77 ? 107 TYR A CA 1 +ATOM 471 C C . TYR A 1 107 ? 141.182 -9.319 191.602 1.00 20.45 ? 107 TYR A C 1 +ATOM 472 O O . TYR A 1 107 ? 141.622 -9.760 190.536 1.00 25.09 ? 107 TYR A O 1 +ATOM 473 C CB . TYR A 1 107 ? 140.132 -11.340 192.574 1.00 15.82 ? 107 TYR A CB 1 +ATOM 474 C CG . TYR A 1 107 ? 141.379 -11.523 193.411 1.00 17.47 ? 107 TYR A CG 1 +ATOM 475 C CD1 . TYR A 1 107 ? 141.412 -11.096 194.739 1.00 15.23 ? 107 TYR A CD1 1 +ATOM 476 C CD2 . TYR A 1 107 ? 142.540 -12.087 192.868 1.00 15.14 ? 107 TYR A CD2 1 +ATOM 477 C CE1 . TYR A 1 107 ? 142.566 -11.224 195.512 1.00 13.84 ? 107 TYR A CE1 1 +ATOM 478 C CE2 . TYR A 1 107 ? 143.702 -12.221 193.632 1.00 16.39 ? 107 TYR A CE2 1 +ATOM 479 C CZ . TYR A 1 107 ? 143.705 -11.785 194.953 1.00 15.62 ? 107 TYR A CZ 1 +ATOM 480 O OH . TYR A 1 107 ? 144.839 -11.910 195.722 1.00 18.92 ? 107 TYR A OH 1 +ATOM 481 N N . LEU A 1 108 ? 141.762 -8.329 192.265 1.00 18.75 ? 108 LEU A N 1 +ATOM 482 C CA . LEU A 1 108 ? 143.001 -7.733 191.791 1.00 17.11 ? 108 LEU A CA 1 +ATOM 483 C C . LEU A 1 108 ? 144.016 -7.962 192.903 1.00 19.21 ? 108 LEU A C 1 +ATOM 484 O O . LEU A 1 108 ? 143.873 -7.436 194.011 1.00 20.92 ? 108 LEU A O 1 +ATOM 485 C CB . LEU A 1 108 ? 142.797 -6.246 191.510 1.00 13.19 ? 108 LEU A CB 1 +ATOM 486 C CG . LEU A 1 108 ? 141.975 -5.955 190.246 1.00 7.22 ? 108 LEU A CG 1 +ATOM 487 C CD1 . LEU A 1 108 ? 141.764 -4.465 190.096 1.00 11.26 ? 108 LEU A CD1 1 +ATOM 488 C CD2 . LEU A 1 108 ? 142.693 -6.491 189.032 1.00 11.72 ? 108 LEU A CD2 1 +ATOM 489 N N . PRO A 1 109 ? 145.064 -8.750 192.613 1.00 18.65 ? 109 PRO A N 1 +ATOM 490 C CA . PRO A 1 109 ? 146.111 -9.080 193.576 1.00 18.10 ? 109 PRO A CA 1 +ATOM 491 C C . PRO A 1 109 ? 147.147 -8.006 193.780 1.00 20.21 ? 109 PRO A C 1 +ATOM 492 O O . PRO A 1 109 ? 147.373 -7.167 192.907 1.00 25.43 ? 109 PRO A O 1 +ATOM 493 C CB . PRO A 1 109 ? 146.740 -10.329 192.986 1.00 21.29 ? 109 PRO A CB 1 +ATOM 494 C CG . PRO A 1 109 ? 146.657 -10.083 191.513 1.00 17.91 ? 109 PRO A CG 1 +ATOM 495 C CD . PRO A 1 109 ? 145.346 -9.345 191.293 1.00 19.28 ? 109 PRO A CD 1 +ATOM 496 N N . GLU A 1 110 ? 147.782 -8.050 194.945 1.00 19.75 ? 110 GLU A N 1 +ATOM 497 C CA . GLU A 1 110 ? 148.839 -7.118 195.267 1.00 20.94 ? 110 GLU A CA 1 +ATOM 498 C C . GLU A 1 110 ? 149.850 -7.749 196.233 1.00 17.85 ? 110 GLU A C 1 +ATOM 499 O O . GLU A 1 110 ? 150.241 -7.158 197.240 1.00 17.71 ? 110 GLU A O 1 +ATOM 500 C CB . GLU A 1 110 ? 148.249 -5.827 195.823 1.00 18.54 ? 110 GLU A CB 1 +ATOM 501 C CG . GLU A 1 110 ? 147.439 -5.970 197.067 1.00 28.40 ? 110 GLU A CG 1 +ATOM 502 C CD . GLU A 1 110 ? 147.091 -4.614 197.631 1.00 42.99 ? 110 GLU A CD 1 +ATOM 503 O OE1 . GLU A 1 110 ? 146.219 -3.939 197.039 1.00 45.76 ? 110 GLU A OE1 1 +ATOM 504 O OE2 . GLU A 1 110 ? 147.696 -4.217 198.651 1.00 48.82 ? 110 GLU A OE2 1 +ATOM 505 N N . VAL A 1 111 ? 150.265 -8.968 195.903 1.00 15.18 ? 111 VAL A N 1 +ATOM 506 C CA . VAL A 1 111 ? 151.235 -9.699 196.703 1.00 12.87 ? 111 VAL A CA 1 +ATOM 507 C C . VAL A 1 111 ? 152.304 -10.313 195.810 1.00 17.31 ? 111 VAL A C 1 +ATOM 508 O O . VAL A 1 111 ? 152.167 -10.346 194.582 1.00 19.79 ? 111 VAL A O 1 +ATOM 509 C CB . VAL A 1 111 ? 150.575 -10.829 197.526 1.00 9.12 ? 111 VAL A CB 1 +ATOM 510 C CG1 . VAL A 1 111 ? 149.619 -10.233 198.523 1.00 15.17 ? 111 VAL A CG1 1 +ATOM 511 C CG2 . VAL A 1 111 ? 149.860 -11.813 196.616 1.00 2.68 ? 111 VAL A CG2 1 +ATOM 512 N N . SER A 1 112 ? 153.366 -10.799 196.445 1.00 16.01 ? 112 SER A N 1 +ATOM 513 C CA . SER A 1 112 ? 154.489 -11.411 195.759 1.00 13.16 ? 112 SER A CA 1 +ATOM 514 C C . SER A 1 112 ? 154.098 -12.691 195.038 1.00 18.79 ? 112 SER A C 1 +ATOM 515 O O . SER A 1 112 ? 153.192 -13.410 195.468 1.00 20.18 ? 112 SER A O 1 +ATOM 516 C CB . SER A 1 112 ? 155.581 -11.725 196.765 1.00 13.77 ? 112 SER A CB 1 +ATOM 517 O OG . SER A 1 112 ? 156.098 -13.024 196.556 1.00 16.77 ? 112 SER A OG 1 +ATOM 518 N N . ALA A 1 113 ? 154.806 -12.979 193.950 1.00 18.05 ? 113 ALA A N 1 +ATOM 519 C CA . ALA A 1 113 ? 154.550 -14.170 193.148 1.00 14.25 ? 113 ALA A CA 1 +ATOM 520 C C . ALA A 1 113 ? 154.955 -15.432 193.887 1.00 15.48 ? 113 ALA A C 1 +ATOM 521 O O . ALA A 1 113 ? 154.968 -16.518 193.314 1.00 20.63 ? 113 ALA A O 1 +ATOM 522 C CB . ALA A 1 113 ? 155.297 -14.086 191.830 1.00 8.81 ? 113 ALA A CB 1 +ATOM 523 N N . THR A 1 114 ? 155.283 -15.294 195.162 1.00 16.26 ? 114 THR A N 1 +ATOM 524 C CA . THR A 1 114 ? 155.673 -16.446 195.947 1.00 18.54 ? 114 THR A CA 1 +ATOM 525 C C . THR A 1 114 ? 154.623 -16.824 196.963 1.00 17.72 ? 114 THR A C 1 +ATOM 526 O O . THR A 1 114 ? 154.760 -17.836 197.646 1.00 24.24 ? 114 THR A O 1 +ATOM 527 C CB . THR A 1 114 ? 156.945 -16.183 196.698 1.00 28.86 ? 114 THR A CB 1 +ATOM 528 O OG1 . THR A 1 114 ? 157.640 -15.109 196.053 1.00 56.71 ? 114 THR A OG1 1 +ATOM 529 C CG2 . THR A 1 114 ? 157.827 -17.450 196.737 1.00 38.76 ? 114 THR A CG2 1 +ATOM 530 N N . VAL A 1 115 ? 153.570 -16.027 197.084 1.00 13.32 ? 115 VAL A N 1 +ATOM 531 C CA . VAL A 1 115 ? 152.566 -16.385 198.060 1.00 12.26 ? 115 VAL A CA 1 +ATOM 532 C C . VAL A 1 115 ? 151.795 -17.595 197.553 1.00 15.26 ? 115 VAL A C 1 +ATOM 533 O O . VAL A 1 115 ? 151.469 -17.689 196.366 1.00 18.66 ? 115 VAL A O 1 +ATOM 534 C CB . VAL A 1 115 ? 151.620 -15.201 198.384 1.00 8.14 ? 115 VAL A CB 1 +ATOM 535 C CG1 . VAL A 1 115 ? 152.248 -13.888 197.937 1.00 7.18 ? 115 VAL A CG1 1 +ATOM 536 C CG2 . VAL A 1 115 ? 150.278 -15.422 197.765 1.00 16.90 ? 115 VAL A CG2 1 +ATOM 537 N N . ALA A 1 116 ? 151.545 -18.541 198.454 1.00 15.16 ? 116 ALA A N 1 +ATOM 538 C CA . ALA A 1 116 ? 150.814 -19.745 198.107 1.00 12.24 ? 116 ALA A CA 1 +ATOM 539 C C . ALA A 1 116 ? 149.349 -19.557 198.436 1.00 16.83 ? 116 ALA A C 1 +ATOM 540 O O . ALA A 1 116 ? 148.969 -18.601 199.118 1.00 16.07 ? 116 ALA A O 1 +ATOM 541 C CB . ALA A 1 116 ? 151.356 -20.925 198.861 1.00 12.81 ? 116 ALA A CB 1 +ATOM 542 N N . GLY A 1 117 ? 148.534 -20.486 197.950 1.00 22.13 ? 117 GLY A N 1 +ATOM 543 C CA . GLY A 1 117 ? 147.106 -20.418 198.182 1.00 23.73 ? 117 GLY A CA 1 +ATOM 544 C C . GLY A 1 117 ? 146.432 -19.720 197.024 1.00 23.70 ? 117 GLY A C 1 +ATOM 545 O O . GLY A 1 117 ? 147.097 -19.133 196.168 1.00 25.41 ? 117 GLY A O 1 +ATOM 546 N N . SER A 1 118 ? 145.107 -19.781 196.999 1.00 25.41 ? 118 SER A N 1 +ATOM 547 C CA . SER A 1 118 ? 144.336 -19.153 195.940 1.00 25.36 ? 118 SER A CA 1 +ATOM 548 C C . SER A 1 118 ? 143.020 -18.627 196.493 1.00 24.36 ? 118 SER A C 1 +ATOM 549 O O . SER A 1 118 ? 142.625 -18.967 197.607 1.00 27.27 ? 118 SER A O 1 +ATOM 550 C CB . SER A 1 118 ? 144.055 -20.166 194.838 1.00 24.37 ? 118 SER A CB 1 +ATOM 551 O OG . SER A 1 118 ? 143.287 -21.234 195.352 1.00 31.75 ? 118 SER A OG 1 +ATOM 552 N N . ILE A 1 119 ? 142.350 -17.788 195.712 1.00 19.89 ? 119 ILE A N 1 +ATOM 553 C CA . ILE A 1 119 ? 141.071 -17.230 196.118 1.00 17.48 ? 119 ILE A CA 1 +ATOM 554 C C . ILE A 1 119 ? 139.966 -17.983 195.385 1.00 21.00 ? 119 ILE A C 1 +ATOM 555 O O . ILE A 1 119 ? 140.123 -18.366 194.222 1.00 19.95 ? 119 ILE A O 1 +ATOM 556 C CB . ILE A 1 119 ? 140.971 -15.729 195.775 1.00 13.49 ? 119 ILE A CB 1 +ATOM 557 C CG1 . ILE A 1 119 ? 139.569 -15.209 196.092 1.00 12.48 ? 119 ILE A CG1 1 +ATOM 558 C CG2 . ILE A 1 119 ? 141.278 -15.510 194.311 1.00 10.62 ? 119 ILE A CG2 1 +ATOM 559 C CD1 . ILE A 1 119 ? 139.432 -13.703 195.959 1.00 10.82 ? 119 ILE A CD1 1 +ATOM 560 N N . GLU A 1 120 ? 138.859 -18.212 196.081 1.00 19.15 ? 120 GLU A N 1 +ATOM 561 C CA . GLU A 1 120 ? 137.725 -18.912 195.502 1.00 18.54 ? 120 GLU A CA 1 +ATOM 562 C C . GLU A 1 120 ? 136.510 -18.015 195.644 1.00 18.52 ? 120 GLU A C 1 +ATOM 563 O O . GLU A 1 120 ? 136.294 -17.409 196.693 1.00 19.82 ? 120 GLU A O 1 +ATOM 564 C CB . GLU A 1 120 ? 137.499 -20.241 196.221 1.00 15.03 ? 120 GLU A CB 1 +ATOM 565 C CG . GLU A 1 120 ? 138.611 -21.242 195.966 1.00 23.70 ? 120 GLU A CG 1 +ATOM 566 C CD . GLU A 1 120 ? 138.578 -22.439 196.903 1.00 25.61 ? 120 GLU A CD 1 +ATOM 567 O OE1 . GLU A 1 120 ? 137.725 -22.474 197.818 1.00 20.08 ? 120 GLU A OE1 1 +ATOM 568 O OE2 . GLU A 1 120 ? 139.417 -23.348 196.715 1.00 30.94 ? 120 GLU A OE2 1 +ATOM 569 N N . MET A 1 121 ? 135.730 -17.919 194.577 1.00 16.04 ? 121 MET A N 1 +ATOM 570 C CA . MET A 1 121 ? 134.545 -17.082 194.586 1.00 13.78 ? 121 MET A CA 1 +ATOM 571 C C . MET A 1 121 ? 133.377 -17.771 193.902 1.00 15.89 ? 121 MET A C 1 +ATOM 572 O O . MET A 1 121 ? 133.552 -18.541 192.955 1.00 16.79 ? 121 MET A O 1 +ATOM 573 C CB . MET A 1 121 ? 134.836 -15.757 193.881 1.00 15.34 ? 121 MET A CB 1 +ATOM 574 C CG . MET A 1 121 ? 135.684 -14.790 194.687 1.00 19.76 ? 121 MET A CG 1 +ATOM 575 S SD . MET A 1 121 ? 135.850 -13.181 193.874 1.00 21.97 ? 121 MET A SD 1 +ATOM 576 C CE . MET A 1 121 ? 136.808 -13.612 192.418 1.00 22.32 ? 121 MET A CE 1 +ATOM 577 N N . CYS A 1 122 ? 132.180 -17.483 194.394 1.00 15.43 ? 122 CYS A N 1 +ATOM 578 C CA . CYS A 1 122 ? 130.957 -18.046 193.842 1.00 15.68 ? 122 CYS A CA 1 +ATOM 579 C C . CYS A 1 122 ? 129.812 -17.199 194.385 1.00 17.35 ? 122 CYS A C 1 +ATOM 580 O O . CYS A 1 122 ? 130.004 -16.418 195.321 1.00 18.97 ? 122 CYS A O 1 +ATOM 581 C CB . CYS A 1 122 ? 130.805 -19.499 194.274 1.00 11.91 ? 122 CYS A CB 1 +ATOM 582 S SG . CYS A 1 122 ? 130.452 -19.706 196.032 1.00 27.06 ? 122 CYS A SG 1 +ATOM 583 N N . PHE A 1 123 ? 128.629 -17.330 193.798 1.00 15.03 ? 123 PHE A N 1 +ATOM 584 C CA . PHE A 1 123 ? 127.499 -16.538 194.258 1.00 16.74 ? 123 PHE A CA 1 +ATOM 585 C C . PHE A 1 123 ? 126.433 -17.445 194.850 1.00 19.44 ? 123 PHE A C 1 +ATOM 586 O O . PHE A 1 123 ? 126.214 -18.559 194.366 1.00 25.08 ? 123 PHE A O 1 +ATOM 587 C CB . PHE A 1 123 ? 126.903 -15.715 193.102 1.00 12.68 ? 123 PHE A CB 1 +ATOM 588 C CG . PHE A 1 123 ? 127.694 -14.467 192.757 1.00 17.04 ? 123 PHE A CG 1 +ATOM 589 C CD1 . PHE A 1 123 ? 127.492 -13.275 193.451 1.00 15.49 ? 123 PHE A CD1 1 +ATOM 590 C CD2 . PHE A 1 123 ? 128.610 -14.473 191.704 1.00 16.12 ? 123 PHE A CD2 1 +ATOM 591 C CE1 . PHE A 1 123 ? 128.203 -12.100 193.100 1.00 22.94 ? 123 PHE A CE1 1 +ATOM 592 C CE2 . PHE A 1 123 ? 129.322 -13.305 191.350 1.00 16.13 ? 123 PHE A CE2 1 +ATOM 593 C CZ . PHE A 1 123 ? 129.117 -12.115 192.042 1.00 7.88 ? 123 PHE A CZ 1 +ATOM 594 N N . LEU A 1 124 ? 125.789 -16.966 195.911 1.00 16.74 ? 124 LEU A N 1 +ATOM 595 C CA . LEU A 1 124 ? 124.724 -17.703 196.578 1.00 15.73 ? 124 LEU A CA 1 +ATOM 596 C C . LEU A 1 124 ? 123.414 -16.943 196.332 1.00 20.20 ? 124 LEU A C 1 +ATOM 597 O O . LEU A 1 124 ? 123.260 -15.793 196.762 1.00 22.06 ? 124 LEU A O 1 +ATOM 598 C CB . LEU A 1 124 ? 125.015 -17.800 198.075 1.00 10.25 ? 124 LEU A CB 1 +ATOM 599 C CG . LEU A 1 124 ? 126.230 -18.639 198.472 1.00 13.13 ? 124 LEU A CG 1 +ATOM 600 C CD1 . LEU A 1 124 ? 126.650 -18.308 199.901 1.00 17.90 ? 124 LEU A CD1 1 +ATOM 601 C CD2 . LEU A 1 124 ? 125.892 -20.106 198.358 1.00 14.87 ? 124 LEU A CD2 1 +ATOM 602 N N . TYR A 1 125 ? 122.467 -17.580 195.649 1.00 17.64 ? 125 TYR A N 1 +ATOM 603 C CA . TYR A 1 125 ? 121.210 -16.910 195.338 1.00 16.09 ? 125 TYR A CA 1 +ATOM 604 C C . TYR A 1 125 ? 120.047 -17.180 196.285 1.00 17.75 ? 125 TYR A C 1 +ATOM 605 O O . TYR A 1 125 ? 118.915 -16.797 196.003 1.00 18.94 ? 125 TYR A O 1 +ATOM 606 C CB . TYR A 1 125 ? 120.807 -17.219 193.896 1.00 13.01 ? 125 TYR A CB 1 +ATOM 607 C CG . TYR A 1 125 ? 121.855 -16.789 192.891 1.00 12.75 ? 125 TYR A CG 1 +ATOM 608 C CD1 . TYR A 1 125 ? 122.906 -17.638 192.549 1.00 10.90 ? 125 TYR A CD1 1 +ATOM 609 C CD2 . TYR A 1 125 ? 121.814 -15.522 192.303 1.00 15.28 ? 125 TYR A CD2 1 +ATOM 610 C CE1 . TYR A 1 125 ? 123.892 -17.242 191.651 1.00 11.95 ? 125 TYR A CE1 1 +ATOM 611 C CE2 . TYR A 1 125 ? 122.803 -15.112 191.395 1.00 11.81 ? 125 TYR A CE2 1 +ATOM 612 C CZ . TYR A 1 125 ? 123.838 -15.979 191.078 1.00 14.54 ? 125 TYR A CZ 1 +ATOM 613 O OH . TYR A 1 125 ? 124.825 -15.596 190.194 1.00 20.96 ? 125 TYR A OH 1 +ATOM 614 N N . ASP A 1 126 ? 120.321 -17.837 197.407 1.00 16.58 ? 126 ASP A N 1 +ATOM 615 C CA . ASP A 1 126 ? 119.290 -18.099 198.405 1.00 16.05 ? 126 ASP A CA 1 +ATOM 616 C C . ASP A 1 126 ? 119.919 -17.927 199.783 1.00 18.92 ? 126 ASP A C 1 +ATOM 617 O O . ASP A 1 126 ? 120.836 -18.655 200.159 1.00 17.75 ? 126 ASP A O 1 +ATOM 618 C CB . ASP A 1 126 ? 118.724 -19.511 198.263 1.00 18.68 ? 126 ASP A CB 1 +ATOM 619 C CG . ASP A 1 126 ? 117.687 -19.834 199.330 1.00 22.36 ? 126 ASP A CG 1 +ATOM 620 O OD1 . ASP A 1 126 ? 117.404 -18.977 200.188 1.00 26.62 ? 126 ASP A OD1 1 +ATOM 621 O OD2 . ASP A 1 126 ? 117.146 -20.952 199.319 1.00 30.48 ? 126 ASP A OD2 1 +ATOM 622 N N . TYR A 1 127 ? 119.427 -16.950 200.532 1.00 19.06 ? 127 TYR A N 1 +ATOM 623 C CA . TYR A 1 127 ? 119.950 -16.675 201.861 1.00 18.62 ? 127 TYR A CA 1 +ATOM 624 C C . TYR A 1 127 ? 119.977 -17.905 202.751 1.00 21.30 ? 127 TYR A C 1 +ATOM 625 O O . TYR A 1 127 ? 120.828 -18.029 203.631 1.00 29.81 ? 127 TYR A O 1 +ATOM 626 C CB . TYR A 1 127 ? 119.112 -15.598 202.537 1.00 16.06 ? 127 TYR A CB 1 +ATOM 627 C CG . TYR A 1 127 ? 119.865 -14.868 203.616 1.00 18.12 ? 127 TYR A CG 1 +ATOM 628 C CD1 . TYR A 1 127 ? 120.994 -14.114 203.311 1.00 10.71 ? 127 TYR A CD1 1 +ATOM 629 C CD2 . TYR A 1 127 ? 119.464 -14.948 204.947 1.00 19.72 ? 127 TYR A CD2 1 +ATOM 630 C CE1 . TYR A 1 127 ? 121.702 -13.460 204.304 1.00 21.28 ? 127 TYR A CE1 1 +ATOM 631 C CE2 . TYR A 1 127 ? 120.169 -14.297 205.949 1.00 18.13 ? 127 TYR A CE2 1 +ATOM 632 C CZ . TYR A 1 127 ? 121.285 -13.557 205.622 1.00 18.80 ? 127 TYR A CZ 1 +ATOM 633 O OH . TYR A 1 127 ? 121.988 -12.916 206.612 1.00 27.34 ? 127 TYR A OH 1 +ATOM 634 N N . ALA A 1 128 ? 119.033 -18.807 202.520 1.00 20.75 ? 128 ALA A N 1 +ATOM 635 C CA . ALA A 1 128 ? 118.915 -20.026 203.301 1.00 18.03 ? 128 ALA A CA 1 +ATOM 636 C C . ALA A 1 128 ? 120.046 -21.002 203.037 1.00 20.47 ? 128 ALA A C 1 +ATOM 637 O O . ALA A 1 128 ? 120.381 -21.812 203.894 1.00 30.37 ? 128 ALA A O 1 +ATOM 638 C CB . ALA A 1 128 ? 117.584 -20.691 203.010 1.00 22.71 ? 128 ALA A CB 1 +ATOM 639 N N . ASP A 1 129 ? 120.640 -20.926 201.854 1.00 21.66 ? 129 ASP A N 1 +ATOM 640 C CA . ASP A 1 129 ? 121.720 -21.837 201.501 1.00 22.54 ? 129 ASP A CA 1 +ATOM 641 C C . ASP A 1 129 ? 122.951 -21.695 202.383 1.00 22.69 ? 129 ASP A C 1 +ATOM 642 O O . ASP A 1 129 ? 123.365 -20.589 202.734 1.00 22.46 ? 129 ASP A O 1 +ATOM 643 C CB . ASP A 1 129 ? 122.097 -21.657 200.031 1.00 22.31 ? 129 ASP A CB 1 +ATOM 644 C CG . ASP A 1 129 ? 121.047 -22.226 199.103 1.00 26.67 ? 129 ASP A CG 1 +ATOM 645 O OD1 . ASP A 1 129 ? 120.282 -23.096 199.577 1.00 28.93 ? 129 ASP A OD1 1 +ATOM 646 O OD2 . ASP A 1 129 ? 120.980 -21.813 197.921 1.00 26.18 ? 129 ASP A OD2 1 +ATOM 647 N N . THR A 1 130 ? 123.527 -22.836 202.739 1.00 23.02 ? 130 THR A N 1 +ATOM 648 C CA . THR A 1 130 ? 124.710 -22.876 203.584 1.00 21.36 ? 130 THR A CA 1 +ATOM 649 C C . THR A 1 130 ? 125.928 -22.354 202.851 1.00 20.20 ? 130 THR A C 1 +ATOM 650 O O . THR A 1 130 ? 126.116 -22.616 201.664 1.00 25.42 ? 130 THR A O 1 +ATOM 651 C CB . THR A 1 130 ? 125.008 -24.302 204.052 1.00 16.22 ? 130 THR A CB 1 +ATOM 652 O OG1 . THR A 1 130 ? 123.783 -24.952 204.404 1.00 21.00 ? 130 THR A OG1 1 +ATOM 653 C CG2 . THR A 1 130 ? 125.910 -24.276 205.248 1.00 11.70 ? 130 THR A CG2 1 +ATOM 654 N N . ILE A 1 131 ? 126.755 -21.616 203.574 1.00 17.57 ? 131 ILE A N 1 +ATOM 655 C CA . ILE A 1 131 ? 127.963 -21.040 203.015 1.00 18.49 ? 131 ILE A CA 1 +ATOM 656 C C . ILE A 1 131 ? 129.041 -22.102 202.874 1.00 21.55 ? 131 ILE A C 1 +ATOM 657 O O . ILE A 1 131 ? 129.368 -22.793 203.841 1.00 26.85 ? 131 ILE A O 1 +ATOM 658 C CB . ILE A 1 131 ? 128.492 -19.917 203.921 1.00 16.46 ? 131 ILE A CB 1 +ATOM 659 C CG1 . ILE A 1 131 ? 127.406 -18.858 204.098 1.00 5.35 ? 131 ILE A CG1 1 +ATOM 660 C CG2 . ILE A 1 131 ? 129.770 -19.326 203.341 1.00 16.45 ? 131 ILE A CG2 1 +ATOM 661 C CD1 . ILE A 1 131 ? 127.904 -17.597 204.689 1.00 7.62 ? 131 ILE A CD1 1 +ATOM 662 N N . PRO A 1 132 ? 129.596 -22.254 201.661 1.00 21.28 ? 132 PRO A N 1 +ATOM 663 C CA . PRO A 1 132 ? 130.648 -23.236 201.380 1.00 23.02 ? 132 PRO A CA 1 +ATOM 664 C C . PRO A 1 132 ? 131.799 -23.215 202.387 1.00 26.90 ? 132 PRO A C 1 +ATOM 665 O O . PRO A 1 132 ? 132.392 -22.169 202.662 1.00 26.37 ? 132 PRO A O 1 +ATOM 666 C CB . PRO A 1 132 ? 131.098 -22.879 199.971 1.00 21.12 ? 132 PRO A CB 1 +ATOM 667 C CG . PRO A 1 132 ? 129.882 -22.294 199.352 1.00 21.37 ? 132 PRO A CG 1 +ATOM 668 C CD . PRO A 1 132 ? 129.213 -21.512 200.449 1.00 17.45 ? 132 PRO A CD 1 +ATOM 669 N N . ARG A 1 133 ? 132.089 -24.393 202.934 1.00 29.97 ? 133 ARG A N 1 +ATOM 670 C CA . ARG A 1 133 ? 133.137 -24.593 203.924 1.00 28.74 ? 133 ARG A CA 1 +ATOM 671 C C . ARG A 1 133 ? 134.461 -24.996 203.283 1.00 29.03 ? 133 ARG A C 1 +ATOM 672 O O . ARG A 1 133 ? 135.518 -24.865 203.895 1.00 30.57 ? 133 ARG A O 1 +ATOM 673 C CB . ARG A 1 133 ? 132.711 -25.692 204.890 1.00 30.14 ? 133 ARG A CB 1 +ATOM 674 C CG . ARG A 1 133 ? 132.010 -25.193 206.127 1.00 63.43 ? 133 ARG A CG 1 +ATOM 675 C CD . ARG A 1 133 ? 132.953 -24.371 207.009 1.00 80.84 ? 133 ARG A CD 1 +ATOM 676 N NE . ARG A 1 133 ? 133.462 -25.122 208.159 1.00 89.36 ? 133 ARG A NE 1 +ATOM 677 C CZ . ARG A 1 133 ? 134.506 -24.748 208.896 1.00 90.69 ? 133 ARG A CZ 1 +ATOM 678 N NH1 . ARG A 1 133 ? 135.160 -23.627 208.611 1.00 90.51 ? 133 ARG A NH1 1 +ATOM 679 N NH2 . ARG A 1 133 ? 134.899 -25.498 209.917 1.00 88.92 ? 133 ARG A NH2 1 +ATOM 680 N N . TYR A 1 134 ? 134.404 -25.502 202.055 1.00 28.93 ? 134 TYR A N 1 +ATOM 681 C CA . TYR A 1 134 ? 135.613 -25.939 201.388 1.00 24.46 ? 134 TYR A CA 1 +ATOM 682 C C . TYR A 1 134 ? 135.628 -25.788 199.872 1.00 27.13 ? 134 TYR A C 1 +ATOM 683 O O . TYR A 1 134 ? 134.647 -25.355 199.270 1.00 30.26 ? 134 TYR A O 1 +ATOM 684 C CB . TYR A 1 134 ? 135.916 -27.380 201.793 1.00 27.39 ? 134 TYR A CB 1 +ATOM 685 C CG . TYR A 1 134 ? 134.940 -28.464 201.372 1.00 34.25 ? 134 TYR A CG 1 +ATOM 686 C CD1 . TYR A 1 134 ? 134.401 -28.507 200.084 1.00 43.34 ? 134 TYR A CD1 1 +ATOM 687 C CD2 . TYR A 1 134 ? 134.701 -29.554 202.213 1.00 45.65 ? 134 TYR A CD2 1 +ATOM 688 C CE1 . TYR A 1 134 ? 133.660 -29.633 199.630 1.00 52.87 ? 134 TYR A CE1 1 +ATOM 689 C CE2 . TYR A 1 134 ? 133.965 -30.683 201.778 1.00 58.64 ? 134 TYR A CE2 1 +ATOM 690 C CZ . TYR A 1 134 ? 133.452 -30.725 200.480 1.00 57.12 ? 134 TYR A CZ 1 +ATOM 691 O OH . TYR A 1 134 ? 132.803 -31.874 200.031 1.00 31.68 ? 134 TYR A OH 1 +ATOM 692 N N . THR A 1 135 ? 136.753 -26.145 199.258 1.00 23.57 ? 135 THR A N 1 +ATOM 693 C CA . THR A 1 135 ? 136.908 -26.021 197.812 1.00 21.12 ? 135 THR A CA 1 +ATOM 694 C C . THR A 1 135 ? 135.850 -26.754 197.000 1.00 22.47 ? 135 THR A C 1 +ATOM 695 O O . THR A 1 135 ? 135.264 -26.184 196.082 1.00 28.41 ? 135 THR A O 1 +ATOM 696 C CB . THR A 1 135 ? 138.278 -26.524 197.350 1.00 18.52 ? 135 THR A CB 1 +ATOM 697 O OG1 . THR A 1 135 ? 139.310 -25.840 198.073 1.00 20.57 ? 135 THR A OG1 1 +ATOM 698 C CG2 . THR A 1 135 ? 138.444 -26.285 195.855 1.00 7.19 ? 135 THR A CG2 1 +ATOM 699 N N . GLY A 1 136 ? 135.617 -28.020 197.320 1.00 20.02 ? 136 GLY A N 1 +ATOM 700 C CA . GLY A 1 136 ? 134.621 -28.775 196.589 1.00 15.55 ? 136 GLY A CA 1 +ATOM 701 C C . GLY A 1 136 ? 133.293 -28.048 196.593 1.00 19.05 ? 136 GLY A C 1 +ATOM 702 O O . GLY A 1 136 ? 132.665 -27.866 195.548 1.00 21.78 ? 136 GLY A O 1 +ATOM 703 N N . LYS A 1 137 ? 132.870 -27.617 197.778 1.00 18.09 ? 137 LYS A N 1 +ATOM 704 C CA . LYS A 1 137 ? 131.608 -26.910 197.936 1.00 15.42 ? 137 LYS A CA 1 +ATOM 705 C C . LYS A 1 137 ? 131.577 -25.633 197.106 1.00 16.26 ? 137 LYS A C 1 +ATOM 706 O O . LYS A 1 137 ? 130.598 -25.358 196.421 1.00 19.93 ? 137 LYS A O 1 +ATOM 707 C CB . LYS A 1 137 ? 131.375 -26.593 199.412 1.00 12.87 ? 137 LYS A CB 1 +ATOM 708 C CG . LYS A 1 137 ? 130.854 -27.787 200.205 1.00 18.42 ? 137 LYS A CG 1 +ATOM 709 C CD . LYS A 1 137 ? 130.821 -27.515 201.703 1.00 18.21 ? 137 LYS A CD 1 +ATOM 710 C CE . LYS A 1 137 ? 131.545 -28.605 202.473 1.00 16.33 ? 137 LYS A CE 1 +ATOM 711 N NZ . LYS A 1 137 ? 130.951 -29.948 202.231 1.00 18.51 ? 137 LYS A NZ 1 +ATOM 712 N N . MET A 1 138 ? 132.647 -24.851 197.160 1.00 17.75 ? 138 MET A N 1 +ATOM 713 C CA . MET A 1 138 ? 132.696 -23.624 196.381 1.00 16.86 ? 138 MET A CA 1 +ATOM 714 C C . MET A 1 138 ? 132.576 -23.986 194.899 1.00 17.77 ? 138 MET A C 1 +ATOM 715 O O . MET A 1 138 ? 131.740 -23.441 194.171 1.00 18.40 ? 138 MET A O 1 +ATOM 716 C CB . MET A 1 138 ? 134.013 -22.884 196.631 1.00 12.69 ? 138 MET A CB 1 +ATOM 717 C CG . MET A 1 138 ? 134.133 -22.253 198.013 1.00 16.29 ? 138 MET A CG 1 +ATOM 718 S SD . MET A 1 138 ? 133.152 -20.736 198.215 1.00 21.06 ? 138 MET A SD 1 +ATOM 719 C CE . MET A 1 138 ? 133.947 -19.643 197.045 1.00 17.39 ? 138 MET A CE 1 +ATOM 720 N N . SER A 1 139 ? 133.403 -24.934 194.472 1.00 14.34 ? 139 SER A N 1 +ATOM 721 C CA . SER A 1 139 ? 133.435 -25.380 193.086 1.00 15.46 ? 139 SER A CA 1 +ATOM 722 C C . SER A 1 139 ? 132.097 -25.841 192.534 1.00 18.03 ? 139 SER A C 1 +ATOM 723 O O . SER A 1 139 ? 131.890 -25.827 191.323 1.00 21.51 ? 139 SER A O 1 +ATOM 724 C CB . SER A 1 139 ? 134.445 -26.514 192.928 1.00 15.03 ? 139 SER A CB 1 +ATOM 725 O OG . SER A 1 139 ? 133.835 -27.765 193.191 1.00 17.92 ? 139 SER A OG 1 +ATOM 726 N N . ARG A 1 140 ? 131.192 -26.254 193.411 1.00 16.16 ? 140 ARG A N 1 +ATOM 727 C CA . ARG A 1 140 ? 129.895 -26.740 192.964 1.00 15.43 ? 140 ARG A CA 1 +ATOM 728 C C . ARG A 1 140 ? 128.826 -25.672 192.888 1.00 19.22 ? 140 ARG A C 1 +ATOM 729 O O . ARG A 1 140 ? 127.714 -25.947 192.441 1.00 21.69 ? 140 ARG A O 1 +ATOM 730 C CB . ARG A 1 140 ? 129.399 -27.855 193.881 1.00 13.97 ? 140 ARG A CB 1 +ATOM 731 C CG . ARG A 1 140 ? 130.201 -29.117 193.786 1.00 12.57 ? 140 ARG A CG 1 +ATOM 732 C CD . ARG A 1 140 ? 129.985 -29.980 195.001 1.00 15.88 ? 140 ARG A CD 1 +ATOM 733 N NE . ARG A 1 140 ? 131.087 -30.914 195.174 1.00 18.62 ? 140 ARG A NE 1 +ATOM 734 C CZ . ARG A 1 140 ? 131.755 -31.070 196.309 1.00 21.32 ? 140 ARG A CZ 1 +ATOM 735 N NH1 . ARG A 1 140 ? 131.430 -30.354 197.375 1.00 29.96 ? 140 ARG A NH1 1 +ATOM 736 N NH2 . ARG A 1 140 ? 132.751 -31.940 196.378 1.00 28.41 ? 140 ARG A NH2 1 +ATOM 737 N N . THR A 1 141 ? 129.134 -24.455 193.321 1.00 20.20 ? 141 THR A N 1 +ATOM 738 C CA . THR A 1 141 ? 128.109 -23.426 193.272 1.00 23.03 ? 141 THR A CA 1 +ATOM 739 C C . THR A 1 141 ? 128.287 -22.423 192.139 1.00 20.80 ? 141 THR A C 1 +ATOM 740 O O . THR A 1 141 ? 129.385 -22.218 191.627 1.00 17.91 ? 141 THR A O 1 +ATOM 741 C CB . THR A 1 141 ? 127.962 -22.692 194.643 1.00 27.26 ? 141 THR A CB 1 +ATOM 742 O OG1 . THR A 1 141 ? 128.844 -21.571 194.691 1.00 36.91 ? 141 THR A OG1 1 +ATOM 743 C CG2 . THR A 1 141 ? 128.274 -23.641 195.804 1.00 25.79 ? 141 THR A CG2 1 +ATOM 744 N N . ALA A 1 142 ? 127.169 -21.824 191.748 1.00 19.72 ? 142 ALA A N 1 +ATOM 745 C CA . ALA A 1 142 ? 127.102 -20.852 190.666 1.00 15.60 ? 142 ALA A CA 1 +ATOM 746 C C . ALA A 1 142 ? 128.186 -19.792 190.659 1.00 16.29 ? 142 ALA A C 1 +ATOM 747 O O . ALA A 1 142 ? 128.585 -19.277 191.705 1.00 16.03 ? 142 ALA A O 1 +ATOM 748 C CB . ALA A 1 142 ? 125.743 -20.175 190.681 1.00 18.21 ? 142 ALA A CB 1 +ATOM 749 N N . GLY A 1 143 ? 128.639 -19.466 189.451 1.00 17.15 ? 143 GLY A N 1 +ATOM 750 C CA . GLY A 1 143 ? 129.651 -18.444 189.256 1.00 12.47 ? 143 GLY A CA 1 +ATOM 751 C C . GLY A 1 143 ? 131.021 -18.767 189.799 1.00 14.66 ? 143 GLY A C 1 +ATOM 752 O O . GLY A 1 143 ? 131.905 -17.917 189.779 1.00 17.63 ? 143 GLY A O 1 +ATOM 753 N N . PHE A 1 144 ? 131.208 -19.992 190.277 1.00 16.88 ? 144 PHE A N 1 +ATOM 754 C CA . PHE A 1 144 ? 132.489 -20.390 190.831 1.00 15.16 ? 144 PHE A CA 1 +ATOM 755 C C . PHE A 1 144 ? 133.664 -20.044 189.943 1.00 16.81 ? 144 PHE A C 1 +ATOM 756 O O . PHE A 1 144 ? 133.640 -20.254 188.728 1.00 19.28 ? 144 PHE A O 1 +ATOM 757 C CB . PHE A 1 144 ? 132.529 -21.889 191.109 1.00 13.33 ? 144 PHE A CB 1 +ATOM 758 C CG . PHE A 1 144 ? 133.898 -22.395 191.487 1.00 15.21 ? 144 PHE A CG 1 +ATOM 759 C CD1 . PHE A 1 144 ? 134.465 -22.056 192.716 1.00 15.13 ? 144 PHE A CD1 1 +ATOM 760 C CD2 . PHE A 1 144 ? 134.623 -23.204 190.615 1.00 13.75 ? 144 PHE A CD2 1 +ATOM 761 C CE1 . PHE A 1 144 ? 135.737 -22.518 193.075 1.00 10.83 ? 144 PHE A CE1 1 +ATOM 762 C CE2 . PHE A 1 144 ? 135.895 -23.672 190.963 1.00 13.81 ? 144 PHE A CE2 1 +ATOM 763 C CZ . PHE A 1 144 ? 136.451 -23.326 192.197 1.00 9.38 ? 144 PHE A CZ 1 +ATOM 764 N N . VAL A 1 145 ? 134.693 -19.508 190.584 1.00 18.01 ? 145 VAL A N 1 +ATOM 765 C CA . VAL A 1 145 ? 135.936 -19.139 189.933 1.00 20.12 ? 145 VAL A CA 1 +ATOM 766 C C . VAL A 1 145 ? 136.999 -19.182 191.025 1.00 19.63 ? 145 VAL A C 1 +ATOM 767 O O . VAL A 1 145 ? 136.732 -18.832 192.175 1.00 20.28 ? 145 VAL A O 1 +ATOM 768 C CB . VAL A 1 145 ? 135.880 -17.724 189.333 1.00 16.54 ? 145 VAL A CB 1 +ATOM 769 C CG1 . VAL A 1 145 ? 135.516 -16.715 190.402 1.00 16.70 ? 145 VAL A CG1 1 +ATOM 770 C CG2 . VAL A 1 145 ? 137.229 -17.380 188.730 1.00 22.82 ? 145 VAL A CG2 1 +ATOM 771 N N . THR A 1 146 ? 138.194 -19.630 190.674 1.00 18.08 ? 146 THR A N 1 +ATOM 772 C CA . THR A 1 146 ? 139.273 -19.719 191.642 1.00 18.89 ? 146 THR A CA 1 +ATOM 773 C C . THR A 1 146 ? 140.560 -19.350 190.933 1.00 22.12 ? 146 THR A C 1 +ATOM 774 O O . THR A 1 146 ? 140.694 -19.566 189.727 1.00 19.93 ? 146 THR A O 1 +ATOM 775 C CB . THR A 1 146 ? 139.391 -21.151 192.205 1.00 21.40 ? 146 THR A CB 1 +ATOM 776 O OG1 . THR A 1 146 ? 140.531 -21.242 193.066 1.00 27.04 ? 146 THR A OG1 1 +ATOM 777 C CG2 . THR A 1 146 ? 139.541 -22.153 191.076 1.00 15.01 ? 146 THR A CG2 1 +ATOM 778 N N . SER A 1 147 ? 141.509 -18.789 191.672 1.00 24.05 ? 147 SER A N 1 +ATOM 779 C CA . SER A 1 147 ? 142.772 -18.396 191.066 1.00 24.07 ? 147 SER A CA 1 +ATOM 780 C C . SER A 1 147 ? 143.849 -18.177 192.097 1.00 22.82 ? 147 SER A C 1 +ATOM 781 O O . SER A 1 147 ? 143.570 -17.731 193.205 1.00 21.55 ? 147 SER A O 1 +ATOM 782 C CB . SER A 1 147 ? 142.599 -17.107 190.264 1.00 26.08 ? 147 SER A CB 1 +ATOM 783 O OG . SER A 1 147 ? 143.758 -16.295 190.355 1.00 23.54 ? 147 SER A OG 1 +ATOM 784 N N . SER A 1 148 ? 145.084 -18.489 191.721 1.00 24.33 ? 148 SER A N 1 +ATOM 785 C CA . SER A 1 148 ? 146.211 -18.288 192.616 1.00 20.61 ? 148 SER A CA 1 +ATOM 786 C C . SER A 1 148 ? 146.140 -16.861 193.141 1.00 16.91 ? 148 SER A C 1 +ATOM 787 O O . SER A 1 148 ? 145.934 -15.906 192.396 1.00 13.31 ? 148 SER A O 1 +ATOM 788 C CB . SER A 1 148 ? 147.532 -18.491 191.881 1.00 23.43 ? 148 SER A CB 1 +ATOM 789 O OG . SER A 1 148 ? 148.570 -17.772 192.520 1.00 27.33 ? 148 SER A OG 1 +ATOM 790 N N . VAL A 1 149 ? 146.320 -16.730 194.441 1.00 17.03 ? 149 VAL A N 1 +ATOM 791 C CA . VAL A 1 149 ? 146.262 -15.446 195.096 1.00 16.22 ? 149 VAL A CA 1 +ATOM 792 C C . VAL A 1 149 ? 147.127 -14.320 194.486 1.00 16.44 ? 149 VAL A C 1 +ATOM 793 O O . VAL A 1 149 ? 146.779 -13.144 194.609 1.00 17.06 ? 149 VAL A O 1 +ATOM 794 C CB . VAL A 1 149 ? 146.573 -15.651 196.584 1.00 9.91 ? 149 VAL A CB 1 +ATOM 795 C CG1 . VAL A 1 149 ? 147.429 -14.548 197.108 1.00 22.55 ? 149 VAL A CG1 1 +ATOM 796 C CG2 . VAL A 1 149 ? 145.278 -15.726 197.350 1.00 17.71 ? 149 VAL A CG2 1 +ATOM 797 N N . TRP A 1 150 ? 148.233 -14.649 193.823 1.00 14.60 ? 150 TRP A N 1 +ATOM 798 C CA . TRP A 1 150 ? 149.062 -13.589 193.250 1.00 16.16 ? 150 TRP A CA 1 +ATOM 799 C C . TRP A 1 150 ? 148.801 -13.303 191.778 1.00 17.79 ? 150 TRP A C 1 +ATOM 800 O O . TRP A 1 150 ? 149.470 -12.469 191.172 1.00 21.82 ? 150 TRP A O 1 +ATOM 801 C CB . TRP A 1 150 ? 150.559 -13.870 193.461 1.00 15.37 ? 150 TRP A CB 1 +ATOM 802 C CG . TRP A 1 150 ? 151.088 -15.154 192.895 1.00 13.48 ? 150 TRP A CG 1 +ATOM 803 C CD1 . TRP A 1 150 ? 151.313 -16.314 193.577 1.00 18.87 ? 150 TRP A CD1 1 +ATOM 804 C CD2 . TRP A 1 150 ? 151.547 -15.385 191.557 1.00 15.34 ? 150 TRP A CD2 1 +ATOM 805 N NE1 . TRP A 1 150 ? 151.887 -17.252 192.753 1.00 14.31 ? 150 TRP A NE1 1 +ATOM 806 C CE2 . TRP A 1 150 ? 152.042 -16.708 191.506 1.00 12.99 ? 150 TRP A CE2 1 +ATOM 807 C CE3 . TRP A 1 150 ? 151.592 -14.601 190.395 1.00 16.15 ? 150 TRP A CE3 1 +ATOM 808 C CZ2 . TRP A 1 150 ? 152.575 -17.267 190.341 1.00 11.50 ? 150 TRP A CZ2 1 +ATOM 809 C CZ3 . TRP A 1 150 ? 152.123 -15.159 189.236 1.00 9.31 ? 150 TRP A CZ3 1 +ATOM 810 C CH2 . TRP A 1 150 ? 152.607 -16.481 189.220 1.00 6.56 ? 150 TRP A CH2 1 +ATOM 811 N N . TYR A 1 151 ? 147.811 -13.975 191.210 1.00 17.70 ? 151 TYR A N 1 +ATOM 812 C CA . TYR A 1 151 ? 147.475 -13.787 189.807 1.00 14.82 ? 151 TYR A CA 1 +ATOM 813 C C . TYR A 1 151 ? 146.219 -12.934 189.658 1.00 18.19 ? 151 TYR A C 1 +ATOM 814 O O . TYR A 1 151 ? 145.372 -12.906 190.548 1.00 21.31 ? 151 TYR A O 1 +ATOM 815 C CB . TYR A 1 151 ? 147.244 -15.151 189.150 1.00 15.27 ? 151 TYR A CB 1 +ATOM 816 C CG . TYR A 1 151 ? 146.700 -15.058 187.749 1.00 20.29 ? 151 TYR A CG 1 +ATOM 817 C CD1 . TYR A 1 151 ? 147.557 -14.889 186.662 1.00 18.06 ? 151 TYR A CD1 1 +ATOM 818 C CD2 . TYR A 1 151 ? 145.322 -15.076 187.510 1.00 26.16 ? 151 TYR A CD2 1 +ATOM 819 C CE1 . TYR A 1 151 ? 147.060 -14.734 185.374 1.00 24.90 ? 151 TYR A CE1 1 +ATOM 820 C CE2 . TYR A 1 151 ? 144.812 -14.920 186.219 1.00 28.69 ? 151 TYR A CE2 1 +ATOM 821 C CZ . TYR A 1 151 ? 145.691 -14.748 185.158 1.00 29.75 ? 151 TYR A CZ 1 +ATOM 822 O OH . TYR A 1 151 ? 145.216 -14.590 183.878 1.00 35.51 ? 151 TYR A OH 1 +ATOM 823 N N . GLY A 1 152 ? 146.102 -12.233 188.534 1.00 19.59 ? 152 GLY A N 1 +ATOM 824 C CA . GLY A 1 152 ? 144.914 -11.438 188.297 1.00 20.31 ? 152 GLY A CA 1 +ATOM 825 C C . GLY A 1 152 ? 145.099 -9.969 187.990 1.00 23.18 ? 152 GLY A C 1 +ATOM 826 O O . GLY A 1 152 ? 144.128 -9.293 187.641 1.00 27.14 ? 152 GLY A O 1 +ATOM 827 N N . ALA A 1 153 ? 146.324 -9.468 188.110 1.00 20.73 ? 153 ALA A N 1 +ATOM 828 C CA . ALA A 1 153 ? 146.592 -8.058 187.854 1.00 21.49 ? 153 ALA A CA 1 +ATOM 829 C C . ALA A 1 153 ? 146.209 -7.657 186.441 1.00 24.30 ? 153 ALA A C 1 +ATOM 830 O O . ALA A 1 153 ? 145.844 -6.510 186.190 1.00 26.23 ? 153 ALA A O 1 +ATOM 831 C CB . ALA A 1 153 ? 148.057 -7.754 188.095 1.00 24.78 ? 153 ALA A CB 1 +ATOM 832 N N . GLU A 1 154 ? 146.287 -8.610 185.520 1.00 26.89 ? 154 GLU A N 1 +ATOM 833 C CA . GLU A 1 154 ? 145.957 -8.357 184.125 1.00 31.80 ? 154 GLU A CA 1 +ATOM 834 C C . GLU A 1 154 ? 144.503 -7.962 183.962 1.00 31.57 ? 154 GLU A C 1 +ATOM 835 O O . GLU A 1 154 ? 144.112 -7.435 182.927 1.00 38.54 ? 154 GLU A O 1 +ATOM 836 C CB . GLU A 1 154 ? 146.236 -9.599 183.280 1.00 36.69 ? 154 GLU A CB 1 +ATOM 837 C CG . GLU A 1 154 ? 146.046 -10.910 184.032 1.00 51.02 ? 154 GLU A CG 1 +ATOM 838 C CD . GLU A 1 154 ? 147.318 -11.370 184.730 1.00 57.47 ? 154 GLU A CD 1 +ATOM 839 O OE1 . GLU A 1 154 ? 148.377 -11.431 184.060 1.00 55.81 ? 154 GLU A OE1 1 +ATOM 840 O OE2 . GLU A 1 154 ? 147.255 -11.665 185.946 1.00 58.96 ? 154 GLU A OE2 1 +ATOM 841 N N . GLY A 1 155 ? 143.702 -8.212 184.987 1.00 28.11 ? 155 GLY A N 1 +ATOM 842 C CA . GLY A 1 155 ? 142.295 -7.884 184.898 1.00 30.20 ? 155 GLY A CA 1 +ATOM 843 C C . GLY A 1 155 ? 141.968 -6.458 185.278 1.00 34.01 ? 155 GLY A C 1 +ATOM 844 O O . GLY A 1 155 ? 140.801 -6.109 185.442 1.00 35.92 ? 155 GLY A O 1 +ATOM 845 N N . CYS A 1 156 ? 142.980 -5.615 185.414 1.00 33.82 ? 156 CYS A N 1 +ATOM 846 C CA . CYS A 1 156 ? 142.709 -4.240 185.788 1.00 38.24 ? 156 CYS A CA 1 +ATOM 847 C C . CYS A 1 156 ? 142.073 -3.428 184.668 1.00 41.35 ? 156 CYS A C 1 +ATOM 848 O O . CYS A 1 156 ? 141.367 -2.460 184.945 1.00 44.89 ? 156 CYS A O 1 +ATOM 849 C CB . CYS A 1 156 ? 143.984 -3.557 186.262 1.00 39.46 ? 156 CYS A CB 1 +ATOM 850 S SG . CYS A 1 156 ? 145.179 -3.307 184.971 1.00 37.48 ? 156 CYS A SG 1 +ATOM 851 N N . HIS A 1 157 ? 142.306 -3.797 183.408 1.00 43.95 ? 157 HIS A N 1 +ATOM 852 C CA . HIS A 1 157 ? 141.694 -3.036 182.319 1.00 50.32 ? 157 HIS A CA 1 +ATOM 853 C C . HIS A 1 157 ? 140.201 -3.329 182.291 1.00 44.76 ? 157 HIS A C 1 +ATOM 854 O O . HIS A 1 157 ? 139.433 -2.679 181.590 1.00 45.66 ? 157 HIS A O 1 +ATOM 855 C CB . HIS A 1 157 ? 142.328 -3.368 180.961 1.00 63.97 ? 157 HIS A CB 1 +ATOM 856 C CG . HIS A 1 157 ? 142.552 -4.828 180.735 1.00 82.25 ? 157 HIS A CG 1 +ATOM 857 N ND1 . HIS A 1 157 ? 143.702 -5.322 180.159 1.00 91.83 ? 157 HIS A ND1 1 +ATOM 858 C CD2 . HIS A 1 157 ? 141.774 -5.902 181.010 1.00 91.34 ? 157 HIS A CD2 1 +ATOM 859 C CE1 . HIS A 1 157 ? 143.623 -6.641 180.089 1.00 98.84 ? 157 HIS A CE1 1 +ATOM 860 N NE2 . HIS A 1 157 ? 142.464 -7.017 180.598 1.00 100.00 ? 157 HIS A NE2 1 +ATOM 861 N N . LEU A 1 158 ? 139.792 -4.321 183.064 1.00 37.89 ? 158 LEU A N 1 +ATOM 862 C CA . LEU A 1 158 ? 138.390 -4.665 183.142 1.00 32.90 ? 158 LEU A CA 1 +ATOM 863 C C . LEU A 1 158 ? 137.688 -3.537 183.886 1.00 33.42 ? 158 LEU A C 1 +ATOM 864 O O . LEU A 1 158 ? 136.520 -3.253 183.645 1.00 37.23 ? 158 LEU A O 1 +ATOM 865 C CB . LEU A 1 158 ? 138.220 -5.970 183.905 1.00 29.68 ? 158 LEU A CB 1 +ATOM 866 C CG . LEU A 1 158 ? 137.025 -6.854 183.572 1.00 27.38 ? 158 LEU A CG 1 +ATOM 867 C CD1 . LEU A 1 158 ? 136.795 -7.777 184.741 1.00 25.78 ? 158 LEU A CD1 1 +ATOM 868 C CD2 . LEU A 1 158 ? 135.785 -6.021 183.303 1.00 35.66 ? 158 LEU A CD2 1 +ATOM 869 N N . LEU A 1 159 ? 138.410 -2.895 184.797 1.00 33.31 ? 159 LEU A N 1 +ATOM 870 C CA . LEU A 1 159 ? 137.860 -1.791 185.577 1.00 33.95 ? 159 LEU A CA 1 +ATOM 871 C C . LEU A 1 159 ? 137.540 -0.595 184.700 1.00 38.85 ? 159 LEU A C 1 +ATOM 872 O O . LEU A 1 159 ? 136.654 0.196 185.009 1.00 36.00 ? 159 LEU A O 1 +ATOM 873 C CB . LEU A 1 159 ? 138.853 -1.340 186.633 1.00 30.71 ? 159 LEU A CB 1 +ATOM 874 C CG . LEU A 1 159 ? 139.195 -2.357 187.707 1.00 26.53 ? 159 LEU A CG 1 +ATOM 875 C CD1 . LEU A 1 159 ? 140.442 -1.905 188.436 1.00 27.64 ? 159 LEU A CD1 1 +ATOM 876 C CD2 . LEU A 1 159 ? 138.025 -2.497 188.656 1.00 25.06 ? 159 LEU A CD2 1 +ATOM 877 N N . SER A 1 160 ? 138.276 -0.453 183.609 1.00 42.21 ? 160 SER A N 1 +ATOM 878 C CA . SER A 1 160 ? 138.063 0.665 182.704 1.00 43.02 ? 160 SER A CA 1 +ATOM 879 C C . SER A 1 160 ? 138.087 0.103 181.303 1.00 44.53 ? 160 SER A C 1 +ATOM 880 O O . SER A 1 160 ? 139.169 -0.120 180.770 1.00 42.55 ? 160 SER A O 1 +ATOM 881 C CB . SER A 1 160 ? 139.208 1.673 182.870 1.00 44.91 ? 160 SER A CB 1 +ATOM 882 O OG . SER A 1 160 ? 140.481 1.067 182.626 1.00 52.09 ? 160 SER A OG 1 +ATOM 883 N N . GLY A 1 161 ? 136.939 -0.128 180.682 1.00 49.98 ? 161 GLY A N 1 +ATOM 884 C CA . GLY A 1 161 ? 136.991 -0.702 179.348 1.00 53.52 ? 161 GLY A CA 1 +ATOM 885 C C . GLY A 1 161 ? 136.460 -2.105 179.496 1.00 53.34 ? 161 GLY A C 1 +ATOM 886 O O . GLY A 1 161 ? 135.525 -2.301 180.268 1.00 59.11 ? 161 GLY A O 1 +ATOM 887 N N . GLY A 1 162 ? 137.036 -3.082 178.809 1.00 50.85 ? 162 GLY A N 1 +ATOM 888 C CA . GLY A 1 162 ? 136.515 -4.433 178.929 1.00 54.72 ? 162 GLY A CA 1 +ATOM 889 C C . GLY A 1 162 ? 137.620 -5.457 178.881 1.00 60.15 ? 162 GLY A C 1 +ATOM 890 O O . GLY A 1 162 ? 138.645 -5.261 179.526 1.00 64.99 ? 162 GLY A O 1 +ATOM 891 N N . SER A 1 163 ? 137.423 -6.526 178.117 1.00 63.56 ? 163 SER A N 1 +ATOM 892 C CA . SER A 1 163 ? 138.414 -7.587 177.987 1.00 66.39 ? 163 SER A CA 1 +ATOM 893 C C . SER A 1 163 ? 138.698 -8.261 179.320 1.00 66.67 ? 163 SER A C 1 +ATOM 894 O O . SER A 1 163 ? 139.709 -8.001 179.978 1.00 65.88 ? 163 SER A O 1 +ATOM 895 C CB . SER A 1 163 ? 139.718 -7.053 177.364 1.00 69.29 ? 163 SER A CB 1 +ATOM 896 O OG . SER A 1 163 ? 140.533 -6.374 178.307 1.00 76.60 ? 163 SER A OG 1 +ATOM 897 N N . ALA A 1 164 ? 137.774 -9.119 179.725 1.00 65.67 ? 164 ALA A N 1 +ATOM 898 C CA . ALA A 1 164 ? 137.934 -9.846 180.960 1.00 63.85 ? 164 ALA A CA 1 +ATOM 899 C C . ALA A 1 164 ? 138.833 -11.046 180.633 1.00 64.21 ? 164 ALA A C 1 +ATOM 900 O O . ALA A 1 164 ? 138.874 -12.037 181.368 1.00 66.24 ? 164 ALA A O 1 +ATOM 901 C CB . ALA A 1 164 ? 136.574 -10.303 181.483 1.00 59.40 ? 164 ALA A CB 1 +ATOM 902 N N . ARG A 1 165 ? 139.567 -10.923 179.522 1.00 64.36 ? 165 ARG A N 1 +ATOM 903 C CA . ARG A 1 165 ? 140.470 -11.957 178.994 1.00 64.51 ? 165 ARG A CA 1 +ATOM 904 C C . ARG A 1 165 ? 141.403 -12.687 179.946 1.00 64.65 ? 165 ARG A C 1 +ATOM 905 O O . ARG A 1 165 ? 141.664 -13.856 179.742 1.00 62.10 ? 165 ARG A O 1 +ATOM 906 C CB . ARG A 1 165 ? 141.300 -11.389 177.841 1.00 70.10 ? 165 ARG A CB 1 +ATOM 907 C CG . ARG A 1 165 ? 140.450 -10.887 176.690 1.00 81.24 ? 165 ARG A CG 1 +ATOM 908 C CD . ARG A 1 165 ? 141.226 -10.897 175.385 1.00 88.88 ? 165 ARG A CD 1 +ATOM 909 N NE . ARG A 1 165 ? 140.428 -10.309 174.307 1.00 97.22 ? 165 ARG A NE 1 +ATOM 910 C CZ . ARG A 1 165 ? 140.879 -10.064 173.080 1.00 99.73 ? 165 ARG A CZ 1 +ATOM 911 N NH1 . ARG A 1 165 ? 142.138 -10.359 172.759 1.00 100.00 ? 165 ARG A NH1 1 +ATOM 912 N NH2 . ARG A 1 165 ? 140.065 -9.527 172.174 1.00 98.44 ? 165 ARG A NH2 1 +ATOM 913 N N . ASN A 1 166 ? 141.918 -12.015 180.969 1.00 63.33 ? 166 ASN A N 1 +ATOM 914 C CA . ASN A 1 166 ? 142.789 -12.719 181.903 1.00 61.05 ? 166 ASN A CA 1 +ATOM 915 C C . ASN A 1 166 ? 142.423 -12.324 183.307 1.00 52.33 ? 166 ASN A C 1 +ATOM 916 O O . ASN A 1 166 ? 143.227 -12.436 184.230 1.00 51.11 ? 166 ASN A O 1 +ATOM 917 C CB . ASN A 1 166 ? 144.258 -12.373 181.665 1.00 68.67 ? 166 ASN A CB 1 +ATOM 918 C CG . ASN A 1 166 ? 144.675 -12.579 180.226 1.00 75.42 ? 166 ASN A CG 1 +ATOM 919 O OD1 . ASN A 1 166 ? 144.466 -13.652 179.653 1.00 80.99 ? 166 ASN A OD1 1 +ATOM 920 N ND2 . ASN A 1 166 ? 145.255 -11.547 179.629 1.00 68.59 ? 166 ASN A ND2 1 +ATOM 921 N N . ALA A 1 167 ? 141.189 -11.855 183.452 1.00 38.54 ? 167 ALA A N 1 +ATOM 922 C CA . ALA A 1 167 ? 140.669 -11.406 184.730 1.00 30.23 ? 167 ALA A CA 1 +ATOM 923 C C . ALA A 1 167 ? 140.227 -12.528 185.633 1.00 33.30 ? 167 ALA A C 1 +ATOM 924 O O . ALA A 1 167 ? 140.086 -13.667 185.218 1.00 40.27 ? 167 ALA A O 1 +ATOM 925 C CB . ALA A 1 167 ? 139.511 -10.456 184.497 1.00 20.02 ? 167 ALA A CB 1 +ATOM 926 N N . VAL A 1 168 ? 140.011 -12.188 186.892 1.00 20.97 ? 168 VAL A N 1 +ATOM 927 C CA . VAL A 1 168 ? 139.535 -13.158 187.857 1.00 22.42 ? 168 VAL A CA 1 +ATOM 928 C C . VAL A 1 168 ? 138.214 -12.526 188.278 1.00 20.46 ? 168 VAL A C 1 +ATOM 929 O O . VAL A 1 168 ? 138.151 -11.761 189.234 1.00 9.56 ? 168 VAL A O 1 +ATOM 930 C CB . VAL A 1 168 ? 140.540 -13.280 189.025 1.00 13.46 ? 168 VAL A CB 1 +ATOM 931 C CG1 . VAL A 1 168 ? 139.938 -14.064 190.175 1.00 2.00 ? 168 VAL A CG1 1 +ATOM 932 C CG2 . VAL A 1 168 ? 141.809 -13.971 188.517 1.00 6.50 ? 168 VAL A CG2 1 +ATOM 933 N N . VAL A 1 169 ? 137.172 -12.789 187.497 1.00 19.73 ? 169 VAL A N 1 +ATOM 934 C CA . VAL A 1 169 ? 135.878 -12.202 187.792 1.00 17.81 ? 169 VAL A CA 1 +ATOM 935 C C . VAL A 1 169 ? 134.886 -13.242 188.249 1.00 18.25 ? 169 VAL A C 1 +ATOM 936 O O . VAL A 1 169 ? 134.918 -14.383 187.813 1.00 22.16 ? 169 VAL A O 1 +ATOM 937 C CB . VAL A 1 169 ? 135.239 -11.522 186.566 1.00 11.18 ? 169 VAL A CB 1 +ATOM 938 C CG1 . VAL A 1 169 ? 134.192 -10.523 187.010 1.00 15.67 ? 169 VAL A CG1 1 +ATOM 939 C CG2 . VAL A 1 169 ? 136.300 -10.847 185.736 1.00 14.79 ? 169 VAL A CG2 1 +ATOM 940 N N . ALA A 1 170 ? 133.996 -12.848 189.140 1.00 16.73 ? 170 ALA A N 1 +ATOM 941 C CA . ALA A 1 170 ? 132.932 -13.721 189.598 1.00 16.07 ? 170 ALA A CA 1 +ATOM 942 C C . ALA A 1 170 ? 131.662 -12.956 189.169 1.00 18.97 ? 170 ALA A C 1 +ATOM 943 O O . ALA A 1 170 ? 131.291 -11.936 189.773 1.00 25.21 ? 170 ALA A O 1 +ATOM 944 C CB . ALA A 1 170 ? 132.992 -13.873 191.101 1.00 15.73 ? 170 ALA A CB 1 +ATOM 945 N N . SER A 1 171 ? 130.994 -13.467 188.135 1.00 14.24 ? 171 SER A N 1 +ATOM 946 C CA . SER A 1 171 ? 129.795 -12.812 187.627 1.00 14.68 ? 171 SER A CA 1 +ATOM 947 C C . SER A 1 171 ? 128.504 -13.322 188.229 1.00 17.14 ? 171 SER A C 1 +ATOM 948 O O . SER A 1 171 ? 128.272 -14.529 188.301 1.00 23.36 ? 171 SER A O 1 +ATOM 949 C CB . SER A 1 171 ? 129.698 -12.945 186.127 1.00 12.54 ? 171 SER A CB 1 +ATOM 950 O OG . SER A 1 171 ? 130.825 -12.375 185.500 1.00 29.47 ? 171 SER A OG 1 +ATOM 951 N N . MET A 1 172 ? 127.650 -12.393 188.639 1.00 16.80 ? 172 MET A N 1 +ATOM 952 C CA . MET A 1 172 ? 126.372 -12.764 189.214 1.00 16.97 ? 172 MET A CA 1 +ATOM 953 C C . MET A 1 172 ? 125.362 -12.916 188.093 1.00 18.02 ? 172 MET A C 1 +ATOM 954 O O . MET A 1 172 ? 125.384 -12.158 187.131 1.00 22.51 ? 172 MET A O 1 +ATOM 955 C CB . MET A 1 172 ? 125.901 -11.692 190.192 1.00 17.57 ? 172 MET A CB 1 +ATOM 956 C CG . MET A 1 172 ? 124.498 -11.922 190.718 1.00 23.05 ? 172 MET A CG 1 +ATOM 957 S SD . MET A 1 172 ? 123.762 -10.411 191.329 1.00 31.75 ? 172 MET A SD 1 +ATOM 958 C CE . MET A 1 172 ? 124.601 -10.297 192.871 1.00 30.55 ? 172 MET A CE 1 +ATOM 959 N N . ASP A 1 173 ? 124.487 -13.905 188.218 1.00 19.62 ? 173 ASP A N 1 +ATOM 960 C CA . ASP A 1 173 ? 123.451 -14.144 187.227 1.00 20.29 ? 173 ASP A CA 1 +ATOM 961 C C . ASP A 1 173 ? 122.407 -13.057 187.408 1.00 25.56 ? 173 ASP A C 1 +ATOM 962 O O . ASP A 1 173 ? 121.613 -13.107 188.343 1.00 27.25 ? 173 ASP A O 1 +ATOM 963 C CB . ASP A 1 173 ? 122.818 -15.505 187.463 1.00 24.60 ? 173 ASP A CB 1 +ATOM 964 C CG . ASP A 1 173 ? 121.931 -15.929 186.329 1.00 32.97 ? 173 ASP A CG 1 +ATOM 965 O OD1 . ASP A 1 173 ? 121.738 -15.121 185.394 1.00 35.74 ? 173 ASP A OD1 1 +ATOM 966 O OD2 . ASP A 1 173 ? 121.427 -17.069 186.374 1.00 42.31 ? 173 ASP A OD2 1 +ATOM 967 N N . CYS A 1 174 ? 122.412 -12.074 186.516 1.00 28.35 ? 174 CYS A N 1 +ATOM 968 C CA . CYS A 1 174 ? 121.479 -10.966 186.618 1.00 27.50 ? 174 CYS A CA 1 +ATOM 969 C C . CYS A 1 174 ? 120.285 -11.095 185.718 1.00 33.38 ? 174 CYS A C 1 +ATOM 970 O O . CYS A 1 174 ? 119.244 -10.499 185.984 1.00 41.48 ? 174 CYS A O 1 +ATOM 971 C CB . CYS A 1 174 ? 122.192 -9.662 186.325 1.00 20.41 ? 174 CYS A CB 1 +ATOM 972 S SG . CYS A 1 174 ? 123.266 -9.239 187.656 1.00 27.63 ? 174 CYS A SG 1 +ATOM 973 N N . SER A 1 175 ? 120.430 -11.848 184.636 1.00 41.15 ? 175 SER A N 1 +ATOM 974 C CA . SER A 1 175 ? 119.303 -12.044 183.742 1.00 44.04 ? 175 SER A CA 1 +ATOM 975 C C . SER A 1 175 ? 118.221 -12.608 184.649 1.00 48.35 ? 175 SER A C 1 +ATOM 976 O O . SER A 1 175 ? 118.518 -13.315 185.618 1.00 52.21 ? 175 SER A O 1 +ATOM 977 C CB . SER A 1 175 ? 119.651 -13.056 182.653 1.00 44.54 ? 175 SER A CB 1 +ATOM 978 O OG . SER A 1 175 ? 119.782 -14.363 183.190 1.00 41.31 ? 175 SER A OG 1 +ATOM 979 N N . ARG A 1 176 ? 116.972 -12.281 184.365 1.00 46.96 ? 176 ARG A N 1 +ATOM 980 C CA . ARG A 1 176 ? 115.875 -12.790 185.178 1.00 51.01 ? 176 ARG A CA 1 +ATOM 981 C C . ARG A 1 176 ? 115.936 -12.423 186.666 1.00 44.54 ? 176 ARG A C 1 +ATOM 982 O O . ARG A 1 176 ? 115.467 -13.174 187.517 1.00 43.38 ? 176 ARG A O 1 +ATOM 983 C CB . ARG A 1 176 ? 115.761 -14.315 185.012 1.00 52.72 ? 176 ARG A CB 1 +ATOM 984 C CG . ARG A 1 176 ? 116.244 -14.807 183.654 1.00 61.54 ? 176 ARG A CG 1 +ATOM 985 C CD . ARG A 1 176 ? 115.190 -15.586 182.891 1.00 69.55 ? 176 ARG A CD 1 +ATOM 986 N NE . ARG A 1 176 ? 115.744 -16.128 181.651 1.00 76.84 ? 176 ARG A NE 1 +ATOM 987 C CZ . ARG A 1 176 ? 116.793 -16.947 181.588 1.00 76.27 ? 176 ARG A CZ 1 +ATOM 988 N NH1 . ARG A 1 176 ? 117.413 -17.334 182.697 1.00 74.90 ? 176 ARG A NH1 1 +ATOM 989 N NH2 . ARG A 1 176 ? 117.232 -17.377 180.413 1.00 77.55 ? 176 ARG A NH2 1 +ATOM 990 N N . VAL A 1 177 ? 116.540 -11.284 186.984 1.00 41.48 ? 177 VAL A N 1 +ATOM 991 C CA . VAL A 1 177 ? 116.551 -10.803 188.366 1.00 39.18 ? 177 VAL A CA 1 +ATOM 992 C C . VAL A 1 177 ? 115.579 -9.635 188.239 1.00 39.40 ? 177 VAL A C 1 +ATOM 993 O O . VAL A 1 177 ? 115.815 -8.711 187.458 1.00 41.32 ? 177 VAL A O 1 +ATOM 994 C CB . VAL A 1 177 ? 117.929 -10.268 188.830 1.00 33.91 ? 177 VAL A CB 1 +ATOM 995 C CG1 . VAL A 1 177 ? 117.748 -9.389 190.057 1.00 25.09 ? 177 VAL A CG1 1 +ATOM 996 C CG2 . VAL A 1 177 ? 118.854 -11.424 189.174 1.00 32.79 ? 177 VAL A CG2 1 +ATOM 997 N N . GLY A 1 178 ? 114.479 -9.680 188.978 1.00 34.23 ? 178 GLY A N 1 +ATOM 998 C CA . GLY A 1 178 ? 113.497 -8.620 188.854 1.00 32.17 ? 178 GLY A CA 1 +ATOM 999 C C . GLY A 1 178 ? 113.764 -7.357 189.638 1.00 31.14 ? 178 GLY A C 1 +ATOM 1000 O O . GLY A 1 178 ? 114.816 -7.187 190.256 1.00 34.55 ? 178 GLY A O 1 +ATOM 1001 N N . TRP A 1 179 ? 112.790 -6.457 189.604 1.00 26.85 ? 179 TRP A N 1 +ATOM 1002 C CA . TRP A 1 179 ? 112.889 -5.204 190.324 1.00 25.11 ? 179 TRP A CA 1 +ATOM 1003 C C . TRP A 1 179 ? 112.826 -5.499 191.812 1.00 23.43 ? 179 TRP A C 1 +ATOM 1004 O O . TRP A 1 179 ? 111.928 -6.197 192.271 1.00 26.51 ? 179 TRP A O 1 +ATOM 1005 C CB . TRP A 1 179 ? 111.744 -4.283 189.909 1.00 22.26 ? 179 TRP A CB 1 +ATOM 1006 C CG . TRP A 1 179 ? 111.978 -3.705 188.561 1.00 20.69 ? 179 TRP A CG 1 +ATOM 1007 C CD1 . TRP A 1 179 ? 111.521 -4.186 187.370 1.00 20.54 ? 179 TRP A CD1 1 +ATOM 1008 C CD2 . TRP A 1 179 ? 112.817 -2.589 188.248 1.00 23.83 ? 179 TRP A CD2 1 +ATOM 1009 N NE1 . TRP A 1 179 ? 112.029 -3.442 186.328 1.00 21.06 ? 179 TRP A NE1 1 +ATOM 1010 C CE2 . TRP A 1 179 ? 112.827 -2.454 186.840 1.00 21.99 ? 179 TRP A CE2 1 +ATOM 1011 C CE3 . TRP A 1 179 ? 113.564 -1.689 189.020 1.00 18.30 ? 179 TRP A CE3 1 +ATOM 1012 C CZ2 . TRP A 1 179 ? 113.554 -1.458 186.190 1.00 19.67 ? 179 TRP A CZ2 1 +ATOM 1013 C CZ3 . TRP A 1 179 ? 114.288 -0.701 188.374 1.00 17.87 ? 179 TRP A CZ3 1 +ATOM 1014 C CH2 . TRP A 1 179 ? 114.277 -0.593 186.968 1.00 18.74 ? 179 TRP A CH2 1 +ATOM 1015 N N . LYS A 1 180 ? 113.799 -4.988 192.557 1.00 22.23 ? 180 LYS A N 1 +ATOM 1016 C CA . LYS A 1 180 ? 113.851 -5.195 193.999 1.00 21.71 ? 180 LYS A CA 1 +ATOM 1017 C C . LYS A 1 180 ? 113.813 -3.829 194.662 1.00 20.23 ? 180 LYS A C 1 +ATOM 1018 O O . LYS A 1 180 ? 114.343 -2.863 194.114 1.00 26.19 ? 180 LYS A O 1 +ATOM 1019 C CB . LYS A 1 180 ? 115.143 -5.931 194.388 1.00 16.54 ? 180 LYS A CB 1 +ATOM 1020 C CG . LYS A 1 180 ? 115.513 -7.068 193.448 1.00 28.48 ? 180 LYS A CG 1 +ATOM 1021 C CD . LYS A 1 180 ? 114.616 -8.297 193.683 1.00 46.83 ? 180 LYS A CD 1 +ATOM 1022 C CE . LYS A 1 180 ? 115.305 -9.637 193.319 1.00 55.19 ? 180 LYS A CE 1 +ATOM 1023 N NZ . LYS A 1 180 ? 115.497 -10.585 194.485 1.00 43.68 ? 180 LYS A NZ 1 +ATOM 1024 N N . ARG A 1 181 ? 113.176 -3.728 195.823 1.00 16.07 ? 181 ARG A N 1 +ATOM 1025 C CA . ARG A 1 181 ? 113.138 -2.439 196.495 1.00 16.79 ? 181 ARG A CA 1 +ATOM 1026 C C . ARG A 1 181 ? 114.521 -2.158 197.067 1.00 16.27 ? 181 ARG A C 1 +ATOM 1027 O O . ARG A 1 181 ? 115.168 -3.043 197.616 1.00 18.19 ? 181 ARG A O 1 +ATOM 1028 C CB . ARG A 1 181 ? 112.106 -2.400 197.638 1.00 11.72 ? 181 ARG A CB 1 +ATOM 1029 C CG . ARG A 1 181 ? 110.926 -3.328 197.498 1.00 17.61 ? 181 ARG A CG 1 +ATOM 1030 C CD . ARG A 1 181 ? 109.700 -2.661 196.880 1.00 14.23 ? 181 ARG A CD 1 +ATOM 1031 N NE . ARG A 1 181 ? 108.787 -3.686 196.372 1.00 21.06 ? 181 ARG A NE 1 +ATOM 1032 C CZ . ARG A 1 181 ? 107.463 -3.638 196.462 1.00 27.10 ? 181 ARG A CZ 1 +ATOM 1033 N NH1 . ARG A 1 181 ? 106.870 -2.623 197.066 1.00 39.90 ? 181 ARG A NH1 1 +ATOM 1034 N NH2 . ARG A 1 181 ? 106.728 -4.631 195.981 1.00 35.02 ? 181 ARG A NH2 1 +ATOM 1035 N N . VAL A 1 182 ? 114.970 -0.919 196.912 1.00 16.66 ? 182 VAL A N 1 +ATOM 1036 C CA . VAL A 1 182 ? 116.249 -0.483 197.440 1.00 13.29 ? 182 VAL A CA 1 +ATOM 1037 C C . VAL A 1 182 ? 116.092 -0.404 198.963 1.00 18.31 ? 182 VAL A C 1 +ATOM 1038 O O . VAL A 1 182 ? 115.103 0.123 199.459 1.00 17.07 ? 182 VAL A O 1 +ATOM 1039 C CB . VAL A 1 182 ? 116.605 0.916 196.890 1.00 10.47 ? 182 VAL A CB 1 +ATOM 1040 C CG1 . VAL A 1 182 ? 117.765 1.515 197.664 1.00 8.37 ? 182 VAL A CG1 1 +ATOM 1041 C CG2 . VAL A 1 182 ? 116.939 0.816 195.422 1.00 7.74 ? 182 VAL A CG2 1 +ATOM 1042 N N . THR A 1 183 ? 117.048 -0.937 199.712 1.00 22.73 ? 183 THR A N 1 +ATOM 1043 C CA . THR A 1 183 ? 116.948 -0.880 201.166 1.00 21.80 ? 183 THR A CA 1 +ATOM 1044 C C . THR A 1 183 ? 118.239 -0.354 201.755 1.00 22.77 ? 183 THR A C 1 +ATOM 1045 O O . THR A 1 183 ? 119.280 -0.384 201.104 1.00 27.23 ? 183 THR A O 1 +ATOM 1046 C CB . THR A 1 183 ? 116.681 -2.253 201.749 1.00 18.33 ? 183 THR A CB 1 +ATOM 1047 O OG1 . THR A 1 183 ? 117.835 -3.074 201.551 1.00 28.21 ? 183 THR A OG1 1 +ATOM 1048 C CG2 . THR A 1 183 ? 115.491 -2.889 201.059 1.00 14.92 ? 183 THR A CG2 1 +ATOM 1049 N N . SER A 1 184 ? 118.172 0.132 202.987 1.00 22.35 ? 184 SER A N 1 +ATOM 1050 C CA . SER A 1 184 ? 119.356 0.667 203.641 1.00 23.49 ? 184 SER A CA 1 +ATOM 1051 C C . SER A 1 184 ? 119.957 -0.397 204.531 1.00 21.75 ? 184 SER A C 1 +ATOM 1052 O O . SER A 1 184 ? 120.997 -0.184 205.148 1.00 23.05 ? 184 SER A O 1 +ATOM 1053 C CB . SER A 1 184 ? 118.995 1.890 204.478 1.00 23.71 ? 184 SER A CB 1 +ATOM 1054 O OG . SER A 1 184 ? 117.932 1.591 205.363 1.00 31.32 ? 184 SER A OG 1 +ATOM 1055 N N . SER A 1 185 ? 119.296 -1.549 204.583 1.00 20.15 ? 185 SER A N 1 +ATOM 1056 C CA . SER A 1 185 ? 119.756 -2.655 205.403 1.00 17.42 ? 185 SER A CA 1 +ATOM 1057 C C . SER A 1 185 ? 119.093 -3.991 205.056 1.00 19.75 ? 185 SER A C 1 +ATOM 1058 O O . SER A 1 185 ? 118.248 -4.079 204.158 1.00 17.35 ? 185 SER A O 1 +ATOM 1059 C CB . SER A 1 185 ? 119.497 -2.348 206.863 1.00 12.73 ? 185 SER A CB 1 +ATOM 1060 O OG . SER A 1 185 ? 118.235 -2.858 207.230 1.00 7.94 ? 185 SER A OG 1 +ATOM 1061 N N . ILE A 1 186 ? 119.477 -5.016 205.814 1.00 19.54 ? 186 ILE A N 1 +ATOM 1062 C CA . ILE A 1 186 ? 119.007 -6.384 205.630 1.00 22.90 ? 186 ILE A CA 1 +ATOM 1063 C C . ILE A 1 186 ? 118.502 -6.978 206.930 1.00 27.00 ? 186 ILE A C 1 +ATOM 1064 O O . ILE A 1 186 ? 119.136 -6.826 207.969 1.00 31.60 ? 186 ILE A O 1 +ATOM 1065 C CB . ILE A 1 186 ? 120.168 -7.274 205.133 1.00 19.84 ? 186 ILE A CB 1 +ATOM 1066 C CG1 . ILE A 1 186 ? 120.664 -6.713 203.817 1.00 21.15 ? 186 ILE A CG1 1 +ATOM 1067 C CG2 . ILE A 1 186 ? 119.739 -8.734 204.991 1.00 21.27 ? 186 ILE A CG2 1 +ATOM 1068 C CD1 . ILE A 1 186 ? 121.589 -7.638 203.093 1.00 34.18 ? 186 ILE A CD1 1 +ATOM 1069 N N . PRO A 1 187 ? 117.354 -7.661 206.894 1.00 28.57 ? 187 PRO A N 1 +ATOM 1070 C CA . PRO A 1 187 ? 116.814 -8.272 208.111 1.00 30.42 ? 187 PRO A CA 1 +ATOM 1071 C C . PRO A 1 187 ? 117.488 -9.634 208.325 1.00 39.08 ? 187 PRO A C 1 +ATOM 1072 O O . PRO A 1 187 ? 116.907 -10.673 208.018 1.00 43.60 ? 187 PRO A O 1 +ATOM 1073 C CB . PRO A 1 187 ? 115.335 -8.383 207.800 1.00 31.86 ? 187 PRO A CB 1 +ATOM 1074 C CG . PRO A 1 187 ? 115.288 -8.548 206.288 1.00 30.67 ? 187 PRO A CG 1 +ATOM 1075 C CD . PRO A 1 187 ? 116.491 -7.873 205.719 1.00 30.59 ? 187 PRO A CD 1 +ATOM 1076 N N . SER A 1 188 ? 118.716 -9.616 208.847 1.00 44.73 ? 188 SER A N 1 +ATOM 1077 C CA . SER A 1 188 ? 119.513 -10.826 209.062 1.00 52.14 ? 188 SER A CA 1 +ATOM 1078 C C . SER A 1 188 ? 118.948 -11.906 210.000 1.00 55.46 ? 188 SER A C 1 +ATOM 1079 O O . SER A 1 188 ? 119.266 -13.081 209.836 1.00 56.55 ? 188 SER A O 1 +ATOM 1080 C CB . SER A 1 188 ? 120.950 -10.427 209.479 1.00 48.70 ? 188 SER A CB 1 +ATOM 1081 O OG . SER A 1 188 ? 120.993 -9.781 210.745 1.00 54.81 ? 188 SER A OG 1 +ATOM 1082 N N . SER A 1 189 ? 118.093 -11.518 210.945 1.00 58.01 ? 189 SER A N 1 +ATOM 1083 C CA . SER A 1 189 ? 117.488 -12.452 211.902 1.00 54.79 ? 189 SER A CA 1 +ATOM 1084 C C . SER A 1 189 ? 116.149 -13.029 211.417 1.00 52.97 ? 189 SER A C 1 +ATOM 1085 O O . SER A 1 189 ? 115.431 -13.698 212.164 1.00 51.60 ? 189 SER A O 1 +ATOM 1086 C CB . SER A 1 189 ? 117.218 -11.718 213.205 1.00 58.87 ? 189 SER A CB 1 +ATOM 1087 O OG . SER A 1 189 ? 116.269 -10.684 212.961 1.00 62.90 ? 189 SER A OG 1 +ATOM 1088 N N . VAL A 1 190 ? 115.822 -12.778 210.163 1.00 47.65 ? 190 VAL A N 1 +ATOM 1089 C CA . VAL A 1 190 ? 114.550 -13.215 209.626 1.00 43.42 ? 190 VAL A CA 1 +ATOM 1090 C C . VAL A 1 190 ? 114.632 -14.449 208.764 1.00 35.89 ? 190 VAL A C 1 +ATOM 1091 O O . VAL A 1 190 ? 115.724 -14.915 208.442 1.00 36.78 ? 190 VAL A O 1 +ATOM 1092 C CB . VAL A 1 190 ? 113.937 -12.067 208.821 1.00 53.90 ? 190 VAL A CB 1 +ATOM 1093 C CG1 . VAL A 1 190 ? 112.532 -12.410 208.348 1.00 59.25 ? 190 VAL A CG1 1 +ATOM 1094 C CG2 . VAL A 1 190 ? 113.909 -10.828 209.691 1.00 64.14 ? 190 VAL A CG2 1 +ATOM 1095 N N . ASP A 1 191 ? 113.466 -14.984 208.411 1.00 26.22 ? 191 ASP A N 1 +ATOM 1096 C CA . ASP A 1 191 ? 113.393 -16.146 207.548 1.00 23.17 ? 191 ASP A CA 1 +ATOM 1097 C C . ASP A 1 191 ? 114.147 -15.780 206.278 1.00 25.46 ? 191 ASP A C 1 +ATOM 1098 O O . ASP A 1 191 ? 113.965 -14.693 205.720 1.00 25.30 ? 191 ASP A O 1 +ATOM 1099 C CB . ASP A 1 191 ? 111.944 -16.480 207.199 1.00 25.55 ? 191 ASP A CB 1 +ATOM 1100 C CG . ASP A 1 191 ? 111.823 -17.777 206.415 1.00 37.21 ? 191 ASP A CG 1 +ATOM 1101 O OD1 . ASP A 1 191 ? 111.885 -17.735 205.164 1.00 38.52 ? 191 ASP A OD1 1 +ATOM 1102 O OD2 . ASP A 1 191 ? 111.671 -18.842 207.055 1.00 39.64 ? 191 ASP A OD2 1 +ATOM 1103 N N . PRO A 1 192 ? 114.984 -16.698 205.787 1.00 19.45 ? 192 PRO A N 1 +ATOM 1104 C CA . PRO A 1 192 ? 115.762 -16.442 204.576 1.00 16.89 ? 192 PRO A CA 1 +ATOM 1105 C C . PRO A 1 192 ? 114.899 -15.954 203.417 1.00 18.97 ? 192 PRO A C 1 +ATOM 1106 O O . PRO A 1 192 ? 115.337 -15.142 202.597 1.00 19.18 ? 192 PRO A O 1 +ATOM 1107 C CB . PRO A 1 192 ? 116.413 -17.790 204.276 1.00 14.30 ? 192 PRO A CB 1 +ATOM 1108 C CG . PRO A 1 192 ? 116.407 -18.511 205.562 1.00 12.69 ? 192 PRO A CG 1 +ATOM 1109 C CD . PRO A 1 192 ? 115.203 -18.054 206.311 1.00 12.69 ? 192 PRO A CD 1 +ATOM 1110 N N . ASN A 1 193 ? 113.668 -16.446 203.354 1.00 15.76 ? 193 ASN A N 1 +ATOM 1111 C CA . ASN A 1 193 ? 112.775 -16.060 202.277 1.00 19.42 ? 193 ASN A CA 1 +ATOM 1112 C C . ASN A 1 193 ? 112.417 -14.583 202.310 1.00 17.54 ? 193 ASN A C 1 +ATOM 1113 O O . ASN A 1 193 ? 112.157 -13.975 201.266 1.00 20.22 ? 193 ASN A O 1 +ATOM 1114 C CB . ASN A 1 193 ? 111.529 -16.935 202.312 1.00 20.35 ? 193 ASN A CB 1 +ATOM 1115 C CG . ASN A 1 193 ? 111.864 -18.392 202.105 1.00 25.74 ? 193 ASN A CG 1 +ATOM 1116 O OD1 . ASN A 1 193 ? 112.577 -18.742 201.158 1.00 24.47 ? 193 ASN A OD1 1 +ATOM 1117 N ND2 . ASN A 1 193 ? 111.374 -19.253 202.994 1.00 24.48 ? 193 ASN A ND2 1 +ATOM 1118 N N . VAL A 1 194 ? 112.412 -14.008 203.507 1.00 15.36 ? 194 VAL A N 1 +ATOM 1119 C CA . VAL A 1 194 ? 112.120 -12.593 203.653 1.00 13.89 ? 194 VAL A CA 1 +ATOM 1120 C C . VAL A 1 194 ? 113.331 -11.827 203.132 1.00 16.20 ? 194 VAL A C 1 +ATOM 1121 O O . VAL A 1 194 ? 113.198 -10.824 202.420 1.00 15.70 ? 194 VAL A O 1 +ATOM 1122 C CB . VAL A 1 194 ? 111.900 -12.219 205.123 1.00 15.41 ? 194 VAL A CB 1 +ATOM 1123 C CG1 . VAL A 1 194 ? 111.940 -10.695 205.292 1.00 9.64 ? 194 VAL A CG1 1 +ATOM 1124 C CG2 . VAL A 1 194 ? 110.577 -12.786 205.598 1.00 13.39 ? 194 VAL A CG2 1 +ATOM 1125 N N . VAL A 1 195 ? 114.514 -12.312 203.491 1.00 13.01 ? 195 VAL A N 1 +ATOM 1126 C CA . VAL A 1 195 ? 115.746 -11.679 203.057 1.00 12.24 ? 195 VAL A CA 1 +ATOM 1127 C C . VAL A 1 195 ? 115.892 -11.759 201.540 1.00 13.20 ? 195 VAL A C 1 +ATOM 1128 O O . VAL A 1 195 ? 116.331 -10.799 200.903 1.00 17.71 ? 195 VAL A O 1 +ATOM 1129 C CB . VAL A 1 195 ? 116.987 -12.340 203.709 1.00 7.94 ? 195 VAL A CB 1 +ATOM 1130 C CG1 . VAL A 1 195 ? 118.256 -11.841 203.037 1.00 7.69 ? 195 VAL A CG1 1 +ATOM 1131 C CG2 . VAL A 1 195 ? 117.031 -12.024 205.185 1.00 8.91 ? 195 VAL A CG2 1 +ATOM 1132 N N . ASN A 1 196 ? 115.516 -12.897 200.964 1.00 9.49 ? 196 ASN A N 1 +ATOM 1133 C CA . ASN A 1 196 ? 115.644 -13.100 199.526 1.00 12.35 ? 196 ASN A CA 1 +ATOM 1134 C C . ASN A 1 196 ? 114.879 -12.069 198.719 1.00 17.59 ? 196 ASN A C 1 +ATOM 1135 O O . ASN A 1 196 ? 115.149 -11.858 197.528 1.00 25.03 ? 196 ASN A O 1 +ATOM 1136 C CB . ASN A 1 196 ? 115.175 -14.504 199.157 1.00 10.78 ? 196 ASN A CB 1 +ATOM 1137 C CG . ASN A 1 196 ? 116.166 -15.574 199.576 1.00 14.13 ? 196 ASN A CG 1 +ATOM 1138 O OD1 . ASN A 1 196 ? 115.803 -16.738 199.715 1.00 17.70 ? 196 ASN A OD1 1 +ATOM 1139 N ND2 . ASN A 1 196 ? 117.428 -15.183 199.776 1.00 12.12 ? 196 ASN A ND2 1 +ATOM 1140 N N . THR A 1 197 ? 113.924 -11.430 199.383 1.00 19.41 ? 197 THR A N 1 +ATOM 1141 C CA . THR A 1 197 ? 113.080 -10.405 198.786 1.00 17.96 ? 197 THR A CA 1 +ATOM 1142 C C . THR A 1 197 ? 113.898 -9.185 198.383 1.00 21.57 ? 197 THR A C 1 +ATOM 1143 O O . THR A 1 197 ? 113.616 -8.539 197.374 1.00 20.56 ? 197 THR A O 1 +ATOM 1144 C CB . THR A 1 197 ? 112.025 -9.953 199.790 1.00 21.41 ? 197 THR A CB 1 +ATOM 1145 O OG1 . THR A 1 197 ? 111.155 -11.047 200.090 1.00 25.46 ? 197 THR A OG1 1 +ATOM 1146 C CG2 . THR A 1 197 ? 111.224 -8.821 199.233 1.00 32.75 ? 197 THR A CG2 1 +ATOM 1147 N N . ILE A 1 198 ? 114.911 -8.879 199.188 1.00 22.66 ? 198 ILE A N 1 +ATOM 1148 C CA . ILE A 1 198 ? 115.773 -7.731 198.952 1.00 21.96 ? 198 ILE A CA 1 +ATOM 1149 C C . ILE A 1 198 ? 117.179 -8.098 198.511 1.00 26.31 ? 198 ILE A C 1 +ATOM 1150 O O . ILE A 1 198 ? 117.904 -7.251 197.994 1.00 30.56 ? 198 ILE A O 1 +ATOM 1151 C CB . ILE A 1 198 ? 115.895 -6.854 200.232 1.00 20.67 ? 198 ILE A CB 1 +ATOM 1152 C CG1 . ILE A 1 198 ? 116.527 -7.643 201.394 1.00 2.00 ? 198 ILE A CG1 1 +ATOM 1153 C CG2 . ILE A 1 198 ? 114.530 -6.369 200.632 1.00 29.25 ? 198 ILE A CG2 1 +ATOM 1154 C CD1 . ILE A 1 198 ? 117.866 -7.109 201.821 1.00 2.00 ? 198 ILE A CD1 1 +ATOM 1155 N N . LEU A 1 199 ? 117.563 -9.356 198.704 1.00 22.35 ? 199 LEU A N 1 +ATOM 1156 C CA . LEU A 1 199 ? 118.911 -9.800 198.360 1.00 21.62 ? 199 LEU A CA 1 +ATOM 1157 C C . LEU A 1 199 ? 119.013 -10.672 197.114 1.00 23.52 ? 199 LEU A C 1 +ATOM 1158 O O . LEU A 1 199 ? 118.822 -11.887 197.178 1.00 28.86 ? 199 LEU A O 1 +ATOM 1159 C CB . LEU A 1 199 ? 119.512 -10.550 199.548 1.00 16.67 ? 199 LEU A CB 1 +ATOM 1160 C CG . LEU A 1 199 ? 121.024 -10.740 199.564 1.00 14.34 ? 199 LEU A CG 1 +ATOM 1161 C CD1 . LEU A 1 199 ? 121.716 -9.433 199.231 1.00 15.84 ? 199 LEU A CD1 1 +ATOM 1162 C CD2 . LEU A 1 199 ? 121.441 -11.235 200.937 1.00 15.84 ? 199 LEU A CD2 1 +ATOM 1163 N N . PRO A 1 200 ? 119.350 -10.066 195.966 1.00 22.20 ? 200 PRO A N 1 +ATOM 1164 C CA . PRO A 1 200 ? 119.466 -10.841 194.727 1.00 21.97 ? 200 PRO A CA 1 +ATOM 1165 C C . PRO A 1 200 ? 120.421 -12.020 194.886 1.00 20.40 ? 200 PRO A C 1 +ATOM 1166 O O . PRO A 1 200 ? 120.139 -13.132 194.422 1.00 23.34 ? 200 PRO A O 1 +ATOM 1167 C CB . PRO A 1 200 ? 119.972 -9.821 193.705 1.00 18.17 ? 200 PRO A CB 1 +ATOM 1168 C CG . PRO A 1 200 ? 119.552 -8.506 194.254 1.00 23.95 ? 200 PRO A CG 1 +ATOM 1169 C CD . PRO A 1 200 ? 119.661 -8.644 195.748 1.00 23.04 ? 200 PRO A CD 1 +ATOM 1170 N N . ALA A 1 201 ? 121.546 -11.774 195.552 1.00 15.43 ? 201 ALA A N 1 +ATOM 1171 C CA . ALA A 1 201 ? 122.540 -12.812 195.771 1.00 11.21 ? 201 ALA A CA 1 +ATOM 1172 C C . ALA A 1 201 ? 123.627 -12.362 196.736 1.00 14.50 ? 201 ALA A C 1 +ATOM 1173 O O . ALA A 1 201 ? 123.716 -11.184 197.088 1.00 12.33 ? 201 ALA A O 1 +ATOM 1174 C CB . ALA A 1 201 ? 123.157 -13.209 194.454 1.00 6.90 ? 201 ALA A CB 1 +ATOM 1175 N N . ARG A 1 202 ? 124.442 -13.321 197.166 1.00 17.35 ? 202 ARG A N 1 +ATOM 1176 C CA . ARG A 1 202 ? 125.553 -13.071 198.081 1.00 17.13 ? 202 ARG A CA 1 +ATOM 1177 C C . ARG A 1 202 ? 126.809 -13.552 197.390 1.00 18.37 ? 202 ARG A C 1 +ATOM 1178 O O . ARG A 1 202 ? 126.802 -14.600 196.747 1.00 21.12 ? 202 ARG A O 1 +ATOM 1179 C CB . ARG A 1 202 ? 125.409 -13.878 199.369 1.00 12.62 ? 202 ARG A CB 1 +ATOM 1180 C CG . ARG A 1 202 ? 124.496 -13.288 200.397 1.00 18.27 ? 202 ARG A CG 1 +ATOM 1181 C CD . ARG A 1 202 ? 124.393 -14.214 201.595 1.00 19.70 ? 202 ARG A CD 1 +ATOM 1182 N NE . ARG A 1 202 ? 123.791 -15.501 201.249 1.00 20.00 ? 202 ARG A NE 1 +ATOM 1183 C CZ . ARG A 1 202 ? 123.957 -16.611 201.964 1.00 19.57 ? 202 ARG A CZ 1 +ATOM 1184 N NH1 . ARG A 1 202 ? 124.711 -16.590 203.061 1.00 15.78 ? 202 ARG A NH1 1 +ATOM 1185 N NH2 . ARG A 1 202 ? 123.367 -17.739 201.590 1.00 14.82 ? 202 ARG A NH2 1 +ATOM 1186 N N . LEU A 1 203 ? 127.887 -12.792 197.512 1.00 19.76 ? 203 LEU A N 1 +ATOM 1187 C CA . LEU A 1 203 ? 129.140 -13.214 196.921 1.00 16.77 ? 203 LEU A CA 1 +ATOM 1188 C C . LEU A 1 203 ? 129.862 -13.959 198.032 1.00 17.79 ? 203 LEU A C 1 +ATOM 1189 O O . LEU A 1 203 ? 130.009 -13.439 199.141 1.00 22.47 ? 203 LEU A O 1 +ATOM 1190 C CB . LEU A 1 203 ? 129.979 -12.016 196.478 1.00 14.40 ? 203 LEU A CB 1 +ATOM 1191 C CG . LEU A 1 203 ? 131.411 -12.394 196.091 1.00 13.22 ? 203 LEU A CG 1 +ATOM 1192 C CD1 . LEU A 1 203 ? 131.421 -12.996 194.693 1.00 14.19 ? 203 LEU A CD1 1 +ATOM 1193 C CD2 . LEU A 1 203 ? 132.306 -11.181 196.155 1.00 12.38 ? 203 LEU A CD2 1 +ATOM 1194 N N . ALA A 1 204 ? 130.282 -15.185 197.749 1.00 14.42 ? 204 ALA A N 1 +ATOM 1195 C CA . ALA A 1 204 ? 131.002 -15.978 198.733 1.00 13.43 ? 204 ALA A CA 1 +ATOM 1196 C C . ALA A 1 204 ? 132.462 -16.035 198.307 1.00 16.77 ? 204 ALA A C 1 +ATOM 1197 O O . ALA A 1 204 ? 132.785 -16.496 197.209 1.00 19.70 ? 204 ALA A O 1 +ATOM 1198 C CB . ALA A 1 204 ? 130.421 -17.372 198.811 1.00 8.22 ? 204 ALA A CB 1 +ATOM 1199 N N . VAL A 1 205 ? 133.341 -15.542 199.172 1.00 15.86 ? 205 VAL A N 1 +ATOM 1200 C CA . VAL A 1 205 ? 134.770 -15.533 198.892 1.00 14.57 ? 205 VAL A CA 1 +ATOM 1201 C C . VAL A 1 205 ? 135.470 -16.424 199.902 1.00 14.45 ? 205 VAL A C 1 +ATOM 1202 O O . VAL A 1 205 ? 135.203 -16.336 201.094 1.00 17.52 ? 205 VAL A O 1 +ATOM 1203 C CB . VAL A 1 205 ? 135.338 -14.121 199.002 1.00 13.98 ? 205 VAL A CB 1 +ATOM 1204 C CG1 . VAL A 1 205 ? 136.806 -14.126 198.638 1.00 12.68 ? 205 VAL A CG1 1 +ATOM 1205 C CG2 . VAL A 1 205 ? 134.565 -13.190 198.092 1.00 20.89 ? 205 VAL A CG2 1 +ATOM 1206 N N . ARG A 1 206 ? 136.370 -17.278 199.429 1.00 13.97 ? 206 ARG A N 1 +ATOM 1207 C CA . ARG A 1 206 ? 137.069 -18.190 200.323 1.00 17.05 ? 206 ARG A CA 1 +ATOM 1208 C C . ARG A 1 206 ? 138.545 -18.345 199.993 1.00 20.94 ? 206 ARG A C 1 +ATOM 1209 O O . ARG A 1 206 ? 138.953 -18.190 198.842 1.00 24.31 ? 206 ARG A O 1 +ATOM 1210 C CB . ARG A 1 206 ? 136.402 -19.560 200.266 1.00 14.32 ? 206 ARG A CB 1 +ATOM 1211 C CG . ARG A 1 206 ? 136.523 -20.359 201.539 1.00 19.99 ? 206 ARG A CG 1 +ATOM 1212 C CD . ARG A 1 206 ? 136.005 -21.767 201.321 1.00 15.60 ? 206 ARG A CD 1 +ATOM 1213 N NE . ARG A 1 206 ? 137.010 -22.604 200.682 1.00 20.15 ? 206 ARG A NE 1 +ATOM 1214 C CZ . ARG A 1 206 ? 137.979 -23.229 201.342 1.00 17.94 ? 206 ARG A CZ 1 +ATOM 1215 N NH1 . ARG A 1 206 ? 138.068 -23.087 202.656 1.00 13.82 ? 206 ARG A NH1 1 +ATOM 1216 N NH2 . ARG A 1 206 ? 138.862 -23.983 200.691 1.00 19.72 ? 206 ARG A NH2 1 +ATOM 1217 N N . SER A 1 207 ? 139.345 -18.648 201.010 1.00 19.51 ? 207 SER A N 1 +ATOM 1218 C CA . SER A 1 207 ? 140.768 -18.860 200.806 1.00 20.42 ? 207 SER A CA 1 +ATOM 1219 C C . SER A 1 207 ? 141.005 -20.364 200.841 1.00 23.51 ? 207 SER A C 1 +ATOM 1220 O O . SER A 1 207 ? 140.568 -21.048 201.763 1.00 25.24 ? 207 SER A O 1 +ATOM 1221 C CB . SER A 1 207 ? 141.589 -18.188 201.902 1.00 16.93 ? 207 SER A CB 1 +ATOM 1222 O OG . SER A 1 207 ? 142.971 -18.450 201.714 1.00 25.60 ? 207 SER A OG 1 +ATOM 1223 N N . SER A 1 208 ? 141.696 -20.873 199.829 1.00 25.07 ? 208 SER A N 1 +ATOM 1224 C CA . SER A 1 208 ? 141.982 -22.297 199.725 1.00 25.09 ? 208 SER A CA 1 +ATOM 1225 C C . SER A 1 208 ? 143.108 -22.694 200.662 1.00 28.85 ? 208 SER A C 1 +ATOM 1226 O O . SER A 1 208 ? 143.616 -23.813 200.592 1.00 38.59 ? 208 SER A O 1 +ATOM 1227 C CB . SER A 1 208 ? 142.399 -22.630 198.296 1.00 26.44 ? 208 SER A CB 1 +ATOM 1228 O OG . SER A 1 208 ? 143.723 -22.176 198.046 1.00 21.43 ? 208 SER A OG 1 +ATOM 1229 N N . ILE A 1 209 ? 143.493 -21.785 201.545 1.00 29.29 ? 209 ILE A N 1 +ATOM 1230 C CA . ILE A 1 209 ? 144.599 -22.053 202.448 1.00 24.83 ? 209 ILE A CA 1 +ATOM 1231 C C . ILE A 1 209 ? 144.561 -21.159 203.678 1.00 27.30 ? 209 ILE A C 1 +ATOM 1232 O O . ILE A 1 209 ? 144.107 -20.014 203.616 1.00 31.35 ? 209 ILE A O 1 +ATOM 1233 C CB . ILE A 1 209 ? 145.925 -21.827 201.700 1.00 23.72 ? 209 ILE A CB 1 +ATOM 1234 C CG1 . ILE A 1 209 ? 146.569 -23.167 201.386 1.00 32.10 ? 209 ILE A CG1 1 +ATOM 1235 C CG2 . ILE A 1 209 ? 146.853 -20.934 202.497 1.00 21.44 ? 209 ILE A CG2 1 +ATOM 1236 C CD1 . ILE A 1 209 ? 147.445 -23.131 200.154 1.00 42.50 ? 209 ILE A CD1 1 +ATOM 1237 N N . LYS A 1 210 ? 145.044 -21.687 204.796 1.00 27.72 ? 210 LYS A N 1 +ATOM 1238 C CA . LYS A 1 210 ? 145.090 -20.927 206.037 1.00 26.48 ? 210 LYS A CA 1 +ATOM 1239 C C . LYS A 1 210 ? 146.507 -20.382 206.171 1.00 31.37 ? 210 LYS A C 1 +ATOM 1240 O O . LYS A 1 210 ? 147.444 -21.137 206.424 1.00 34.12 ? 210 LYS A O 1 +ATOM 1241 C CB . LYS A 1 210 ? 144.764 -21.831 207.228 1.00 17.93 ? 210 LYS A CB 1 +ATOM 1242 C CG . LYS A 1 210 ? 143.341 -21.706 207.738 1.00 21.56 ? 210 LYS A CG 1 +ATOM 1243 C CD . LYS A 1 210 ? 142.999 -22.802 208.730 1.00 21.26 ? 210 LYS A CD 1 +ATOM 1244 C CE . LYS A 1 210 ? 141.942 -23.735 208.167 1.00 33.08 ? 210 LYS A CE 1 +ATOM 1245 N NZ . LYS A 1 210 ? 141.009 -24.236 209.221 1.00 40.17 ? 210 LYS A NZ 1 +ATOM 1246 N N . PRO A 1 211 ? 146.689 -19.066 205.981 1.00 33.94 ? 211 PRO A N 1 +ATOM 1247 C CA . PRO A 1 211 ? 148.038 -18.504 206.102 1.00 32.94 ? 211 PRO A CA 1 +ATOM 1248 C C . PRO A 1 211 ? 148.452 -18.545 207.568 1.00 37.22 ? 211 PRO A C 1 +ATOM 1249 O O . PRO A 1 211 ? 147.609 -18.746 208.440 1.00 38.14 ? 211 PRO A O 1 +ATOM 1250 C CB . PRO A 1 211 ? 147.877 -17.080 205.587 1.00 30.70 ? 211 PRO A CB 1 +ATOM 1251 C CG . PRO A 1 211 ? 146.452 -16.750 205.855 1.00 32.07 ? 211 PRO A CG 1 +ATOM 1252 C CD . PRO A 1 211 ? 145.686 -18.033 205.675 1.00 34.35 ? 211 PRO A CD 1 +ATOM 1253 N N . THR A 1 212 ? 149.741 -18.361 207.843 1.00 40.62 ? 212 THR A N 1 +ATOM 1254 C CA . THR A 1 212 ? 150.232 -18.388 209.219 1.00 41.25 ? 212 THR A CA 1 +ATOM 1255 C C . THR A 1 212 ? 149.594 -17.280 210.042 1.00 39.18 ? 212 THR A C 1 +ATOM 1256 O O . THR A 1 212 ? 149.363 -17.443 211.239 1.00 38.37 ? 212 THR A O 1 +ATOM 1257 C CB . THR A 1 212 ? 151.755 -18.224 209.280 1.00 42.18 ? 212 THR A CB 1 +ATOM 1258 O OG1 . THR A 1 212 ? 152.381 -19.330 208.621 1.00 40.39 ? 212 THR A OG1 1 +ATOM 1259 C CG2 . THR A 1 212 ? 152.219 -18.183 210.723 1.00 43.77 ? 212 THR A CG2 1 +ATOM 1260 N N . VAL A 1 213 ? 149.322 -16.151 209.395 1.00 38.07 ? 213 VAL A N 1 +ATOM 1261 C CA . VAL A 1 213 ? 148.682 -15.016 210.056 1.00 36.35 ? 213 VAL A CA 1 +ATOM 1262 C C . VAL A 1 213 ? 147.658 -14.396 209.113 1.00 33.43 ? 213 VAL A C 1 +ATOM 1263 O O . VAL A 1 213 ? 147.850 -14.388 207.896 1.00 32.73 ? 213 VAL A O 1 +ATOM 1264 C CB . VAL A 1 213 ? 149.706 -13.934 210.458 1.00 30.73 ? 213 VAL A CB 1 +ATOM 1265 C CG1 . VAL A 1 213 ? 150.563 -14.439 211.594 1.00 35.95 ? 213 VAL A CG1 1 +ATOM 1266 C CG2 . VAL A 1 213 ? 150.570 -13.568 209.278 1.00 32.60 ? 213 VAL A CG2 1 +ATOM 1267 N N . SER A 1 214 ? 146.559 -13.900 209.673 1.00 31.40 ? 214 SER A N 1 +ATOM 1268 C CA . SER A 1 214 ? 145.525 -13.277 208.858 1.00 29.21 ? 214 SER A CA 1 +ATOM 1269 C C . SER A 1 214 ? 146.224 -12.262 207.952 1.00 29.61 ? 214 SER A C 1 +ATOM 1270 O O . SER A 1 214 ? 147.108 -11.530 208.399 1.00 32.63 ? 214 SER A O 1 +ATOM 1271 C CB . SER A 1 214 ? 144.482 -12.591 209.757 1.00 25.70 ? 214 SER A CB 1 +ATOM 1272 O OG . SER A 1 214 ? 143.783 -13.542 210.552 1.00 13.15 ? 214 SER A OG 1 +ATOM 1273 N N . ASP A 1 215 ? 145.853 -12.240 206.677 1.00 27.93 ? 215 ASP A N 1 +ATOM 1274 C CA . ASP A 1 215 ? 146.468 -11.326 205.716 1.00 24.67 ? 215 ASP A CA 1 +ATOM 1275 C C . ASP A 1 215 ? 145.525 -11.044 204.552 1.00 26.08 ? 215 ASP A C 1 +ATOM 1276 O O . ASP A 1 215 ? 144.553 -11.771 204.340 1.00 31.22 ? 215 ASP A O 1 +ATOM 1277 C CB . ASP A 1 215 ? 147.778 -11.922 205.191 1.00 23.62 ? 215 ASP A CB 1 +ATOM 1278 C CG . ASP A 1 215 ? 147.558 -13.045 204.173 1.00 32.25 ? 215 ASP A CG 1 +ATOM 1279 O OD1 . ASP A 1 215 ? 146.414 -13.530 204.036 1.00 42.16 ? 215 ASP A OD1 1 +ATOM 1280 O OD2 . ASP A 1 215 ? 148.532 -13.450 203.503 1.00 27.31 ? 215 ASP A OD2 1 +ATOM 1281 N N . THR A 1 216 ? 145.811 -9.987 203.801 1.00 22.36 ? 216 THR A N 1 +ATOM 1282 C CA . THR A 1 216 ? 144.979 -9.627 202.659 1.00 25.02 ? 216 THR A CA 1 +ATOM 1283 C C . THR A 1 216 ? 145.850 -9.519 201.404 1.00 22.16 ? 216 THR A C 1 +ATOM 1284 O O . THR A 1 216 ? 146.527 -8.514 201.178 1.00 26.32 ? 216 THR A O 1 +ATOM 1285 C CB . THR A 1 216 ? 144.230 -8.301 202.919 1.00 25.46 ? 216 THR A CB 1 +ATOM 1286 O OG1 . THR A 1 216 ? 143.534 -7.905 201.733 1.00 38.67 ? 216 THR A OG1 1 +ATOM 1287 C CG2 . THR A 1 216 ? 145.194 -7.210 203.328 1.00 27.04 ? 216 THR A CG2 1 +ATOM 1288 N N . PRO A 1 217 ? 145.822 -10.560 200.559 1.00 18.24 ? 217 PRO A N 1 +ATOM 1289 C CA . PRO A 1 217 ? 146.606 -10.623 199.323 1.00 16.83 ? 217 PRO A CA 1 +ATOM 1290 C C . PRO A 1 217 ? 146.131 -9.754 198.172 1.00 20.48 ? 217 PRO A C 1 +ATOM 1291 O O . PRO A 1 217 ? 146.903 -9.445 197.265 1.00 23.66 ? 217 PRO A O 1 +ATOM 1292 C CB . PRO A 1 217 ? 146.585 -12.103 198.946 1.00 16.58 ? 217 PRO A CB 1 +ATOM 1293 C CG . PRO A 1 217 ? 145.669 -12.782 199.920 1.00 17.77 ? 217 PRO A CG 1 +ATOM 1294 C CD . PRO A 1 217 ? 144.975 -11.749 200.734 1.00 16.57 ? 217 PRO A CD 1 +ATOM 1295 N N . GLY A 1 218 ? 144.861 -9.370 198.196 1.00 21.03 ? 218 GLY A N 1 +ATOM 1296 C CA . GLY A 1 218 ? 144.333 -8.547 197.126 1.00 16.67 ? 218 GLY A CA 1 +ATOM 1297 C C . GLY A 1 218 ? 143.016 -7.919 197.513 1.00 17.08 ? 218 GLY A C 1 +ATOM 1298 O O . GLY A 1 218 ? 142.568 -8.046 198.651 1.00 21.03 ? 218 GLY A O 1 +ATOM 1299 N N . LYS A 1 219 ? 142.385 -7.241 196.566 1.00 17.93 ? 219 LYS A N 1 +ATOM 1300 C CA . LYS A 1 219 ? 141.118 -6.592 196.844 1.00 16.53 ? 219 LYS A CA 1 +ATOM 1301 C C . LYS A 1 219 ? 140.057 -6.977 195.832 1.00 18.10 ? 219 LYS A C 1 +ATOM 1302 O O . LYS A 1 219 ? 140.358 -7.431 194.726 1.00 19.61 ? 219 LYS A O 1 +ATOM 1303 C CB . LYS A 1 219 ? 141.301 -5.074 196.861 1.00 12.60 ? 219 LYS A CB 1 +ATOM 1304 C CG . LYS A 1 219 ? 142.356 -4.607 197.850 1.00 15.90 ? 219 LYS A CG 1 +ATOM 1305 C CD . LYS A 1 219 ? 142.484 -3.103 197.841 1.00 21.07 ? 219 LYS A CD 1 +ATOM 1306 C CE . LYS A 1 219 ? 143.055 -2.599 199.147 1.00 20.48 ? 219 LYS A CE 1 +ATOM 1307 N NZ . LYS A 1 219 ? 144.523 -2.821 199.197 1.00 30.10 ? 219 LYS A NZ 1 +ATOM 1308 N N . LEU A 1 220 ? 138.807 -6.803 196.234 1.00 16.00 ? 220 LEU A N 1 +ATOM 1309 C CA . LEU A 1 220 ? 137.683 -7.119 195.381 1.00 16.75 ? 220 LEU A CA 1 +ATOM 1310 C C . LEU A 1 220 ? 137.033 -5.821 194.935 1.00 19.60 ? 220 LEU A C 1 +ATOM 1311 O O . LEU A 1 220 ? 136.741 -4.944 195.751 1.00 22.34 ? 220 LEU A O 1 +ATOM 1312 C CB . LEU A 1 220 ? 136.680 -7.976 196.147 1.00 12.15 ? 220 LEU A CB 1 +ATOM 1313 C CG . LEU A 1 220 ? 137.271 -9.248 196.751 1.00 12.24 ? 220 LEU A CG 1 +ATOM 1314 C CD1 . LEU A 1 220 ? 136.226 -9.934 197.619 1.00 14.60 ? 220 LEU A CD1 1 +ATOM 1315 C CD2 . LEU A 1 220 ? 137.735 -10.172 195.637 1.00 8.67 ? 220 LEU A CD2 1 +ATOM 1316 N N . TYR A 1 221 ? 136.829 -5.693 193.631 1.00 18.78 ? 221 TYR A N 1 +ATOM 1317 C CA . TYR A 1 221 ? 136.205 -4.505 193.082 1.00 19.03 ? 221 TYR A CA 1 +ATOM 1318 C C . TYR A 1 221 ? 134.929 -4.914 192.380 1.00 19.89 ? 221 TYR A C 1 +ATOM 1319 O O . TYR A 1 221 ? 134.895 -5.888 191.626 1.00 20.92 ? 221 TYR A O 1 +ATOM 1320 C CB . TYR A 1 221 ? 137.145 -3.804 192.100 1.00 16.88 ? 221 TYR A CB 1 +ATOM 1321 C CG . TYR A 1 221 ? 138.413 -3.305 192.749 1.00 17.30 ? 221 TYR A CG 1 +ATOM 1322 C CD1 . TYR A 1 221 ? 139.536 -4.125 192.846 1.00 13.60 ? 221 TYR A CD1 1 +ATOM 1323 C CD2 . TYR A 1 221 ? 138.486 -2.021 193.284 1.00 17.11 ? 221 TYR A CD2 1 +ATOM 1324 C CE1 . TYR A 1 221 ? 140.700 -3.680 193.459 1.00 22.00 ? 221 TYR A CE1 1 +ATOM 1325 C CE2 . TYR A 1 221 ? 139.646 -1.563 193.900 1.00 20.55 ? 221 TYR A CE2 1 +ATOM 1326 C CZ . TYR A 1 221 ? 140.751 -2.398 193.985 1.00 24.50 ? 221 TYR A CZ 1 +ATOM 1327 O OH . TYR A 1 221 ? 141.911 -1.950 194.585 1.00 29.80 ? 221 TYR A OH 1 +ATOM 1328 N N . VAL A 1 222 ? 133.873 -4.163 192.642 1.00 19.04 ? 222 VAL A N 1 +ATOM 1329 C CA . VAL A 1 222 ? 132.593 -4.438 192.044 1.00 19.40 ? 222 VAL A CA 1 +ATOM 1330 C C . VAL A 1 222 ? 132.381 -3.618 190.790 1.00 18.72 ? 222 VAL A C 1 +ATOM 1331 O O . VAL A 1 222 ? 132.623 -2.411 190.769 1.00 22.26 ? 222 VAL A O 1 +ATOM 1332 C CB . VAL A 1 222 ? 131.460 -4.105 193.013 1.00 29.62 ? 222 VAL A CB 1 +ATOM 1333 C CG1 . VAL A 1 222 ? 130.131 -4.022 192.257 1.00 46.34 ? 222 VAL A CG1 1 +ATOM 1334 C CG2 . VAL A 1 222 ? 131.393 -5.158 194.107 1.00 45.12 ? 222 VAL A CG2 1 +ATOM 1335 N N . ILE A 1 223 ? 131.931 -4.288 189.739 1.00 18.31 ? 223 ILE A N 1 +ATOM 1336 C CA . ILE A 1 223 ? 131.625 -3.623 188.489 1.00 17.30 ? 223 ILE A CA 1 +ATOM 1337 C C . ILE A 1 223 ? 130.139 -3.887 188.306 1.00 18.96 ? 223 ILE A C 1 +ATOM 1338 O O . ILE A 1 223 ? 129.751 -4.897 187.728 1.00 18.97 ? 223 ILE A O 1 +ATOM 1339 C CB . ILE A 1 223 ? 132.407 -4.225 187.314 1.00 16.42 ? 223 ILE A CB 1 +ATOM 1340 C CG1 . ILE A 1 223 ? 133.906 -4.102 187.578 1.00 12.72 ? 223 ILE A CG1 1 +ATOM 1341 C CG2 . ILE A 1 223 ? 132.050 -3.498 186.035 1.00 11.48 ? 223 ILE A CG2 1 +ATOM 1342 C CD1 . ILE A 1 223 ? 134.769 -4.672 186.474 1.00 20.02 ? 223 ILE A CD1 1 +ATOM 1343 N N . ALA A 1 224 ? 129.318 -2.981 188.832 1.00 21.30 ? 224 ALA A N 1 +ATOM 1344 C CA . ALA A 1 224 ? 127.866 -3.104 188.761 1.00 23.74 ? 224 ALA A CA 1 +ATOM 1345 C C . ALA A 1 224 ? 127.230 -2.249 187.650 1.00 24.36 ? 224 ALA A C 1 +ATOM 1346 O O . ALA A 1 224 ? 127.764 -1.212 187.264 1.00 23.97 ? 224 ALA A O 1 +ATOM 1347 C CB . ALA A 1 224 ? 127.255 -2.742 190.136 1.00 6.10 ? 224 ALA A CB 1 +ATOM 1348 N N . SER A 1 225 ? 126.100 -2.717 187.126 1.00 27.01 ? 225 SER A N 1 +ATOM 1349 C CA . SER A 1 225 ? 125.335 -2.012 186.091 1.00 24.83 ? 225 SER A CA 1 +ATOM 1350 C C . SER A 1 225 ? 123.888 -2.254 186.482 1.00 24.41 ? 225 SER A C 1 +ATOM 1351 O O . SER A 1 225 ? 123.450 -3.395 186.535 1.00 28.92 ? 225 SER A O 1 +ATOM 1352 C CB . SER A 1 225 ? 125.576 -2.613 184.707 1.00 25.48 ? 225 SER A CB 1 +ATOM 1353 O OG . SER A 1 225 ? 126.660 -1.985 184.055 1.00 37.68 ? 225 SER A OG 1 +ATOM 1354 N N . MET A 1 226 ? 123.138 -1.197 186.761 1.00 22.74 ? 226 MET A N 1 +ATOM 1355 C CA . MET A 1 226 ? 121.753 -1.380 187.173 1.00 21.18 ? 226 MET A CA 1 +ATOM 1356 C C . MET A 1 226 ? 120.825 -0.314 186.610 1.00 18.33 ? 226 MET A C 1 +ATOM 1357 O O . MET A 1 226 ? 121.268 0.637 185.975 1.00 20.24 ? 226 MET A O 1 +ATOM 1358 C CB . MET A 1 226 ? 121.677 -1.321 188.690 1.00 20.97 ? 226 MET A CB 1 +ATOM 1359 C CG . MET A 1 226 ? 122.024 0.059 189.204 1.00 21.67 ? 226 MET A CG 1 +ATOM 1360 S SD . MET A 1 226 ? 122.051 0.208 190.977 1.00 31.45 ? 226 MET A SD 1 +ATOM 1361 C CE . MET A 1 226 ? 123.473 -0.786 191.390 1.00 29.15 ? 226 MET A CE 1 +ATOM 1362 N N . VAL A 1 227 ? 119.531 -0.489 186.847 1.00 18.32 ? 227 VAL A N 1 +ATOM 1363 C CA . VAL A 1 227 ? 118.536 0.493 186.433 1.00 23.24 ? 227 VAL A CA 1 +ATOM 1364 C C . VAL A 1 227 ? 117.735 0.796 187.695 1.00 24.18 ? 227 VAL A C 1 +ATOM 1365 O O . VAL A 1 227 ? 117.399 -0.116 188.461 1.00 23.38 ? 227 VAL A O 1 +ATOM 1366 C CB . VAL A 1 227 ? 117.588 -0.042 185.337 1.00 20.23 ? 227 VAL A CB 1 +ATOM 1367 C CG1 . VAL A 1 227 ? 118.223 0.149 183.989 1.00 11.96 ? 227 VAL A CG1 1 +ATOM 1368 C CG2 . VAL A 1 227 ? 117.288 -1.509 185.567 1.00 24.15 ? 227 VAL A CG2 1 +ATOM 1369 N N . LEU A 1 228 ? 117.461 2.076 187.926 1.00 21.34 ? 228 LEU A N 1 +ATOM 1370 C CA . LEU A 1 228 ? 116.711 2.497 189.102 1.00 19.70 ? 228 LEU A CA 1 +ATOM 1371 C C . LEU A 1 228 ? 115.336 2.948 188.639 1.00 21.85 ? 228 LEU A C 1 +ATOM 1372 O O . LEU A 1 228 ? 115.183 3.335 187.490 1.00 23.70 ? 228 LEU A O 1 +ATOM 1373 C CB . LEU A 1 228 ? 117.474 3.609 189.805 1.00 16.08 ? 228 LEU A CB 1 +ATOM 1374 C CG . LEU A 1 228 ? 118.880 3.106 190.149 1.00 14.91 ? 228 LEU A CG 1 +ATOM 1375 C CD1 . LEU A 1 228 ? 119.862 4.264 190.258 1.00 10.31 ? 228 LEU A CD1 1 +ATOM 1376 C CD2 . LEU A 1 228 ? 118.808 2.321 191.453 1.00 18.57 ? 228 LEU A CD2 1 +ATOM 1377 N N . ARG A 1 229 ? 114.332 2.914 189.510 1.00 26.53 ? 229 ARG A N 1 +ATOM 1378 C CA . ARG A 1 229 ? 113.009 3.262 189.039 1.00 28.47 ? 229 ARG A CA 1 +ATOM 1379 C C . ARG A 1 229 ? 112.188 4.369 189.654 1.00 34.44 ? 229 ARG A C 1 +ATOM 1380 O O . ARG A 1 229 ? 112.019 5.423 189.037 1.00 51.95 ? 229 ARG A O 1 +ATOM 1381 C CB . ARG A 1 229 ? 112.139 2.010 188.978 1.00 37.51 ? 229 ARG A CB 1 +ATOM 1382 C CG . ARG A 1 229 ? 111.763 1.581 187.564 1.00 41.67 ? 229 ARG A CG 1 +ATOM 1383 C CD . ARG A 1 229 ? 110.414 0.860 187.533 1.00 55.13 ? 229 ARG A CD 1 +ATOM 1384 N NE . ARG A 1 229 ? 109.423 1.637 186.794 1.00 68.59 ? 229 ARG A NE 1 +ATOM 1385 C CZ . ARG A 1 229 ? 109.504 1.908 185.492 1.00 71.26 ? 229 ARG A CZ 1 +ATOM 1386 N NH1 . ARG A 1 229 ? 110.533 1.460 184.786 1.00 73.06 ? 229 ARG A NH1 1 +ATOM 1387 N NH2 . ARG A 1 229 ? 108.572 2.649 184.899 1.00 69.34 ? 229 ARG A NH2 1 +ATOM 1388 N N . ASP A 1 230 ? 111.653 4.177 190.846 1.00 23.86 ? 230 ASP A N 1 +ATOM 1389 C CA . ASP A 1 230 ? 110.793 5.239 191.345 1.00 22.09 ? 230 ASP A CA 1 +ATOM 1390 C C . ASP A 1 230 ? 111.422 6.175 192.349 1.00 20.63 ? 230 ASP A C 1 +ATOM 1391 O O . ASP A 1 230 ? 111.772 5.780 193.457 1.00 30.35 ? 230 ASP A O 1 +ATOM 1392 C CB . ASP A 1 230 ? 109.491 4.625 191.861 1.00 24.53 ? 230 ASP A CB 1 +ATOM 1393 C CG . ASP A 1 230 ? 108.743 3.874 190.765 1.00 26.84 ? 230 ASP A CG 1 +ATOM 1394 O OD1 . ASP A 1 230 ? 108.291 4.529 189.805 1.00 31.53 ? 230 ASP A OD1 1 +ATOM 1395 O OD2 . ASP A 1 230 ? 108.620 2.634 190.844 1.00 26.91 ? 230 ASP A OD2 1 +ATOM 1396 N N . PRO A 1 231 ? 111.563 7.452 191.969 1.00 17.08 ? 231 PRO A N 1 +ATOM 1397 C CA . PRO A 1 231 ? 112.162 8.488 192.816 1.00 16.90 ? 231 PRO A CA 1 +ATOM 1398 C C . PRO A 1 231 ? 111.736 8.454 194.272 1.00 17.60 ? 231 PRO A C 1 +ATOM 1399 O O . PRO A 1 231 ? 110.598 8.128 194.601 1.00 18.95 ? 231 PRO A O 1 +ATOM 1400 C CB . PRO A 1 231 ? 111.759 9.792 192.133 1.00 9.64 ? 231 PRO A CB 1 +ATOM 1401 C CG . PRO A 1 231 ? 111.624 9.423 190.707 1.00 15.19 ? 231 PRO A CG 1 +ATOM 1402 C CD . PRO A 1 231 ? 111.116 7.998 190.675 1.00 18.73 ? 231 PRO A CD 1 +ATOM 1403 N N . VAL A 1 232 ? 112.672 8.793 195.144 1.00 18.23 ? 232 VAL A N 1 +ATOM 1404 C CA . VAL A 1 232 ? 112.398 8.830 196.570 1.00 22.05 ? 232 VAL A CA 1 +ATOM 1405 C C . VAL A 1 232 ? 113.425 9.753 197.234 1.00 20.98 ? 232 VAL A C 1 +ATOM 1406 O O . VAL A 1 232 ? 114.556 9.866 196.770 1.00 20.08 ? 232 VAL A O 1 +ATOM 1407 C CB . VAL A 1 232 ? 112.467 7.404 197.174 1.00 14.43 ? 232 VAL A CB 1 +ATOM 1408 C CG1 . VAL A 1 232 ? 113.869 6.866 197.081 1.00 23.54 ? 232 VAL A CG1 1 +ATOM 1409 C CG2 . VAL A 1 232 ? 112.020 7.427 198.611 1.00 23.73 ? 232 VAL A CG2 1 +ATOM 1410 N N . ASP A 1 233 ? 113.022 10.448 198.290 1.00 21.28 ? 233 ASP A N 1 +ATOM 1411 C CA . ASP A 1 233 ? 113.954 11.326 198.987 1.00 24.52 ? 233 ASP A CA 1 +ATOM 1412 C C . ASP A 1 233 ? 115.047 10.428 199.586 1.00 26.36 ? 233 ASP A C 1 +ATOM 1413 O O . ASP A 1 233 ? 114.759 9.509 200.352 1.00 26.80 ? 233 ASP A O 1 +ATOM 1414 C CB . ASP A 1 233 ? 113.224 12.096 200.092 1.00 29.44 ? 233 ASP A CB 1 +ATOM 1415 C CG . ASP A 1 233 ? 114.116 13.098 200.795 1.00 32.44 ? 233 ASP A CG 1 +ATOM 1416 O OD1 . ASP A 1 233 ? 115.327 12.825 200.945 1.00 38.20 ? 233 ASP A OD1 1 +ATOM 1417 O OD2 . ASP A 1 233 ? 113.602 14.160 201.205 1.00 35.30 ? 233 ASP A OD2 1 +ATOM 1418 N N . PRO A 1 234 ? 116.319 10.699 199.256 1.00 24.46 ? 234 PRO A N 1 +ATOM 1419 C CA . PRO A 1 234 ? 117.453 9.911 199.752 1.00 20.84 ? 234 PRO A CA 1 +ATOM 1420 C C . PRO A 1 234 ? 117.425 9.672 201.256 1.00 22.42 ? 234 PRO A C 1 +ATOM 1421 O O . PRO A 1 234 ? 117.808 8.604 201.747 1.00 21.99 ? 234 PRO A O 1 +ATOM 1422 C CB . PRO A 1 234 ? 118.668 10.735 199.352 1.00 20.18 ? 234 PRO A CB 1 +ATOM 1423 C CG . PRO A 1 234 ? 118.215 11.574 198.224 1.00 20.87 ? 234 PRO A CG 1 +ATOM 1424 C CD . PRO A 1 234 ? 116.755 11.826 198.414 1.00 26.79 ? 234 PRO A CD 1 +ATOM 1425 N N . THR A 1 235 ? 116.969 10.678 201.987 1.00 20.04 ? 235 THR A N 1 +ATOM 1426 C CA . THR A 1 235 ? 116.922 10.591 203.432 1.00 17.80 ? 235 THR A CA 1 +ATOM 1427 C C . THR A 1 235 ? 115.787 9.734 203.959 1.00 20.34 ? 235 THR A C 1 +ATOM 1428 O O . THR A 1 235 ? 115.809 9.323 205.116 1.00 20.92 ? 235 THR A O 1 +ATOM 1429 C CB . THR A 1 235 ? 116.846 11.998 204.043 1.00 10.50 ? 235 THR A CB 1 +ATOM 1430 O OG1 . THR A 1 235 ? 115.538 12.552 203.856 1.00 17.92 ? 235 THR A OG1 1 +ATOM 1431 C CG2 . THR A 1 235 ? 117.843 12.893 203.361 1.00 11.68 ? 235 THR A CG2 1 +ATOM 1432 N N . LEU A 1 236 ? 114.806 9.450 203.110 1.00 21.48 ? 236 LEU A N 1 +ATOM 1433 C CA . LEU A 1 236 ? 113.662 8.648 203.526 1.00 23.14 ? 236 LEU A CA 1 +ATOM 1434 C C . LEU A 1 236 ? 113.742 7.211 203.039 1.00 22.36 ? 236 LEU A C 1 +ATOM 1435 O O . LEU A 1 236 ? 112.845 6.411 203.293 1.00 25.55 ? 236 LEU A O 1 +ATOM 1436 C CB . LEU A 1 236 ? 112.369 9.284 203.014 1.00 22.13 ? 236 LEU A CB 1 +ATOM 1437 C CG . LEU A 1 236 ? 112.185 10.760 203.360 1.00 19.15 ? 236 LEU A CG 1 +ATOM 1438 C CD1 . LEU A 1 236 ? 110.772 11.197 203.021 1.00 23.52 ? 236 LEU A CD1 1 +ATOM 1439 C CD2 . LEU A 1 236 ? 112.472 10.974 204.835 1.00 14.31 ? 236 LEU A CD2 1 +ATOM 1440 N N . ASN A 1 237 ? 114.824 6.880 202.348 1.00 22.58 ? 237 ASN A N 1 +ATOM 1441 C CA . ASN A 1 237 ? 114.985 5.539 201.815 1.00 23.69 ? 237 ASN A CA 1 +ATOM 1442 C C . ASN A 1 237 ? 115.570 4.533 202.799 1.00 26.32 ? 237 ASN A C 1 +ATOM 1443 O O . ASN A 1 237 ? 116.705 4.660 203.254 1.00 25.37 ? 237 ASN A O 1 +ATOM 1444 C CB . ASN A 1 237 ? 115.833 5.576 200.550 1.00 20.07 ? 237 ASN A CB 1 +ATOM 1445 C CG . ASN A 1 237 ? 115.651 4.347 199.713 1.00 19.31 ? 237 ASN A CG 1 +ATOM 1446 O OD1 . ASN A 1 237 ? 115.416 3.264 200.246 1.00 21.14 ? 237 ASN A OD1 1 +ATOM 1447 N ND2 . ASN A 1 237 ? 115.755 4.494 198.396 1.00 17.95 ? 237 ASN A ND2 1 +ATOM 1448 N N . THR A 1 238 ? 114.774 3.518 203.104 1.00 32.81 ? 238 THR A N 1 +ATOM 1449 C CA . THR A 1 238 ? 115.166 2.467 204.031 1.00 31.26 ? 238 THR A CA 1 +ATOM 1450 C C . THR A 1 238 ? 114.943 1.111 203.368 1.00 34.08 ? 238 THR A C 1 +ATOM 1451 O O . THR A 1 238 ? 114.243 1.090 202.326 1.00 24.12 ? 238 THR A O 1 +ATOM 1452 C CB . THR A 1 238 ? 114.324 2.545 205.303 1.00 27.00 ? 238 THR A CB 1 +ATOM 1453 O OG1 . THR A 1 238 ? 114.499 3.832 205.898 1.00 22.02 ? 238 THR A OG1 1 +ATOM 1454 C CG2 . THR A 1 238 ? 114.735 1.475 206.283 1.00 32.51 ? 238 THR A CG2 1 +ATOM 1455 O OXT . THR A 1 238 ? 115.472 0.101 203.895 1.00 35.14 ? 238 THR A OXT 1 +ATOM 1456 N N . LEU B 1 50 ? 117.728 -23.011 176.527 1.00 84.13 ? 50 LEU B N 1 +ATOM 1457 C CA . LEU B 1 50 ? 119.028 -23.581 176.043 1.00 87.76 ? 50 LEU B CA 1 +ATOM 1458 C C . LEU B 1 50 ? 120.064 -23.767 177.150 1.00 88.62 ? 50 LEU B C 1 +ATOM 1459 O O . LEU B 1 50 ? 119.974 -24.713 177.937 1.00 88.89 ? 50 LEU B O 1 +ATOM 1460 C CB . LEU B 1 50 ? 119.635 -22.689 174.950 1.00 85.71 ? 50 LEU B CB 1 +ATOM 1461 C CG . LEU B 1 50 ? 118.856 -22.554 173.644 1.00 86.35 ? 50 LEU B CG 1 +ATOM 1462 C CD1 . LEU B 1 50 ? 119.626 -21.618 172.714 1.00 81.20 ? 50 LEU B CD1 1 +ATOM 1463 C CD2 . LEU B 1 50 ? 118.659 -23.935 173.006 1.00 78.92 ? 50 LEU B CD2 1 +ATOM 1464 N N . SER B 1 51 ? 121.052 -22.869 177.192 1.00 90.35 ? 51 SER B N 1 +ATOM 1465 C CA . SER B 1 51 ? 122.117 -22.935 178.192 1.00 93.12 ? 51 SER B CA 1 +ATOM 1466 C C . SER B 1 51 ? 122.442 -21.607 178.889 1.00 93.11 ? 51 SER B C 1 +ATOM 1467 O O . SER B 1 51 ? 121.770 -20.593 178.678 1.00 92.19 ? 51 SER B O 1 +ATOM 1468 C CB . SER B 1 51 ? 123.394 -23.490 177.552 1.00 94.08 ? 51 SER B CB 1 +ATOM 1469 O OG . SER B 1 51 ? 123.879 -22.628 176.533 1.00 93.95 ? 51 SER B OG 1 +ATOM 1470 N N . SER B 1 52 ? 123.500 -21.653 179.703 1.00 92.94 ? 52 SER B N 1 +ATOM 1471 C CA . SER B 1 52 ? 124.024 -20.540 180.503 1.00 89.54 ? 52 SER B CA 1 +ATOM 1472 C C . SER B 1 52 ? 123.322 -20.484 181.846 1.00 85.98 ? 52 SER B C 1 +ATOM 1473 O O . SER B 1 52 ? 122.545 -19.569 182.143 1.00 84.84 ? 52 SER B O 1 +ATOM 1474 C CB . SER B 1 52 ? 123.907 -19.197 179.773 1.00 91.67 ? 52 SER B CB 1 +ATOM 1475 O OG . SER B 1 52 ? 125.201 -18.698 179.470 1.00 87.17 ? 52 SER B OG 1 +ATOM 1476 N N . ASN B 1 53 ? 123.615 -21.500 182.650 1.00 83.32 ? 53 ASN B N 1 +ATOM 1477 C CA . ASN B 1 53 ? 123.043 -21.651 183.974 1.00 77.29 ? 53 ASN B CA 1 +ATOM 1478 C C . ASN B 1 53 ? 121.547 -21.819 183.869 1.00 69.55 ? 53 ASN B C 1 +ATOM 1479 O O . ASN B 1 53 ? 120.822 -21.079 184.505 1.00 74.09 ? 53 ASN B O 1 +ATOM 1480 C CB . ASN B 1 53 ? 123.354 -20.431 184.851 1.00 80.05 ? 53 ASN B CB 1 +ATOM 1481 C CG . ASN B 1 53 ? 124.798 -19.997 184.745 1.00 87.07 ? 53 ASN B CG 1 +ATOM 1482 O OD1 . ASN B 1 53 ? 125.699 -20.826 184.566 1.00 92.37 ? 53 ASN B OD1 1 +ATOM 1483 N ND2 . ASN B 1 53 ? 125.032 -18.688 184.847 1.00 87.35 ? 53 ASN B ND2 1 +ATOM 1484 N N . THR B 1 54 ? 121.079 -22.766 183.059 1.00 57.06 ? 54 THR B N 1 +ATOM 1485 C CA . THR B 1 54 ? 119.639 -23.002 182.925 1.00 50.34 ? 54 THR B CA 1 +ATOM 1486 C C . THR B 1 54 ? 119.453 -24.395 182.336 1.00 47.62 ? 54 THR B C 1 +ATOM 1487 O O . THR B 1 54 ? 119.752 -24.616 181.171 1.00 52.58 ? 54 THR B O 1 +ATOM 1488 C CB . THR B 1 54 ? 118.929 -21.959 181.975 1.00 51.00 ? 54 THR B CB 1 +ATOM 1489 O OG1 . THR B 1 54 ? 118.648 -20.747 182.687 1.00 49.27 ? 54 THR B OG1 1 +ATOM 1490 C CG2 . THR B 1 54 ? 117.596 -22.507 181.473 1.00 49.54 ? 54 THR B CG2 1 +ATOM 1491 N N . TRP B 1 55 ? 118.975 -25.341 183.136 1.00 42.34 ? 55 TRP B N 1 +ATOM 1492 C CA . TRP B 1 55 ? 118.759 -26.694 182.642 1.00 42.12 ? 55 TRP B CA 1 +ATOM 1493 C C . TRP B 1 55 ? 117.271 -27.069 182.672 1.00 41.79 ? 55 TRP B C 1 +ATOM 1494 O O . TRP B 1 55 ? 116.666 -27.118 183.747 1.00 40.40 ? 55 TRP B O 1 +ATOM 1495 C CB . TRP B 1 55 ? 119.561 -27.695 183.488 1.00 47.49 ? 55 TRP B CB 1 +ATOM 1496 C CG . TRP B 1 55 ? 119.499 -29.131 182.980 1.00 58.08 ? 55 TRP B CG 1 +ATOM 1497 C CD1 . TRP B 1 55 ? 119.646 -29.544 181.683 1.00 59.93 ? 55 TRP B CD1 1 +ATOM 1498 C CD2 . TRP B 1 55 ? 119.235 -30.323 183.747 1.00 55.93 ? 55 TRP B CD2 1 +ATOM 1499 N NE1 . TRP B 1 55 ? 119.486 -30.906 181.597 1.00 62.10 ? 55 TRP B NE1 1 +ATOM 1500 C CE2 . TRP B 1 55 ? 119.230 -31.406 182.837 1.00 53.49 ? 55 TRP B CE2 1 +ATOM 1501 C CE3 . TRP B 1 55 ? 118.995 -30.569 185.101 1.00 54.99 ? 55 TRP B CE3 1 +ATOM 1502 C CZ2 . TRP B 1 55 ? 119.004 -32.726 183.252 1.00 50.84 ? 55 TRP B CZ2 1 +ATOM 1503 C CZ3 . TRP B 1 55 ? 118.771 -31.879 185.507 1.00 55.53 ? 55 TRP B CZ3 1 +ATOM 1504 C CH2 . TRP B 1 55 ? 118.773 -32.936 184.585 1.00 51.19 ? 55 TRP B CH2 1 +ATOM 1505 N N . PRO B 1 56 ? 116.657 -27.323 181.492 1.00 36.99 ? 56 PRO B N 1 +ATOM 1506 C CA . PRO B 1 56 ? 115.230 -27.701 181.400 1.00 33.43 ? 56 PRO B CA 1 +ATOM 1507 C C . PRO B 1 56 ? 115.009 -29.147 181.833 1.00 32.83 ? 56 PRO B C 1 +ATOM 1508 O O . PRO B 1 56 ? 115.860 -30.011 181.587 1.00 39.91 ? 56 PRO B O 1 +ATOM 1509 C CB . PRO B 1 56 ? 114.868 -27.480 179.928 1.00 19.86 ? 56 PRO B CB 1 +ATOM 1510 C CG . PRO B 1 56 ? 116.107 -26.861 179.304 1.00 37.72 ? 56 PRO B CG 1 +ATOM 1511 C CD . PRO B 1 56 ? 117.278 -27.240 180.165 1.00 28.34 ? 56 PRO B CD 1 +ATOM 1512 N N . LEU B 1 57 ? 113.867 -29.417 182.465 1.00 27.32 ? 57 LEU B N 1 +ATOM 1513 C CA . LEU B 1 57 ? 113.599 -30.759 182.972 1.00 23.64 ? 57 LEU B CA 1 +ATOM 1514 C C . LEU B 1 57 ? 112.137 -31.187 182.964 1.00 23.87 ? 57 LEU B C 1 +ATOM 1515 O O . LEU B 1 57 ? 111.273 -30.480 183.483 1.00 28.95 ? 57 LEU B O 1 +ATOM 1516 C CB . LEU B 1 57 ? 114.150 -30.859 184.396 1.00 20.41 ? 57 LEU B CB 1 +ATOM 1517 C CG . LEU B 1 57 ? 113.868 -32.107 185.226 1.00 23.95 ? 57 LEU B CG 1 +ATOM 1518 C CD1 . LEU B 1 57 ? 114.684 -33.272 184.707 1.00 23.83 ? 57 LEU B CD1 1 +ATOM 1519 C CD2 . LEU B 1 57 ? 114.226 -31.830 186.670 1.00 22.55 ? 57 LEU B CD2 1 +ATOM 1520 N N . HIS B 1 58 ? 111.869 -32.351 182.376 1.00 21.83 ? 58 HIS B N 1 +ATOM 1521 C CA . HIS B 1 58 ? 110.513 -32.899 182.307 1.00 23.13 ? 58 HIS B CA 1 +ATOM 1522 C C . HIS B 1 58 ? 110.504 -34.197 183.091 1.00 21.65 ? 58 HIS B C 1 +ATOM 1523 O O . HIS B 1 58 ? 111.191 -35.141 182.734 1.00 26.90 ? 58 HIS B O 1 +ATOM 1524 C CB . HIS B 1 58 ? 110.110 -33.198 180.863 1.00 22.22 ? 58 HIS B CB 1 +ATOM 1525 C CG . HIS B 1 58 ? 110.099 -31.996 179.967 1.00 42.95 ? 58 HIS B CG 1 +ATOM 1526 N ND1 . HIS B 1 58 ? 109.980 -32.094 178.597 1.00 52.00 ? 58 HIS B ND1 1 +ATOM 1527 C CD2 . HIS B 1 58 ? 110.189 -30.673 180.242 1.00 48.71 ? 58 HIS B CD2 1 +ATOM 1528 C CE1 . HIS B 1 58 ? 109.995 -30.883 178.067 1.00 51.52 ? 58 HIS B CE1 1 +ATOM 1529 N NE2 . HIS B 1 58 ? 110.122 -30.003 179.043 1.00 48.63 ? 58 HIS B NE2 1 +ATOM 1530 N N . SER B 1 59 ? 109.727 -34.259 184.160 1.00 24.03 ? 59 SER B N 1 +ATOM 1531 C CA . SER B 1 59 ? 109.690 -35.476 184.950 1.00 23.06 ? 59 SER B CA 1 +ATOM 1532 C C . SER B 1 59 ? 108.291 -35.954 185.252 1.00 21.14 ? 59 SER B C 1 +ATOM 1533 O O . SER B 1 59 ? 107.311 -35.230 185.090 1.00 22.84 ? 59 SER B O 1 +ATOM 1534 C CB . SER B 1 59 ? 110.434 -35.274 186.267 1.00 26.15 ? 59 SER B CB 1 +ATOM 1535 O OG . SER B 1 59 ? 111.794 -34.973 186.029 1.00 41.46 ? 59 SER B OG 1 +ATOM 1536 N N . VAL B 1 60 ? 108.221 -37.199 185.694 1.00 19.57 ? 60 VAL B N 1 +ATOM 1537 C CA . VAL B 1 60 ? 106.975 -37.832 186.071 1.00 17.29 ? 60 VAL B CA 1 +ATOM 1538 C C . VAL B 1 60 ? 107.294 -38.551 187.362 1.00 21.04 ? 60 VAL B C 1 +ATOM 1539 O O . VAL B 1 60 ? 108.266 -39.299 187.440 1.00 29.15 ? 60 VAL B O 1 +ATOM 1540 C CB . VAL B 1 60 ? 106.524 -38.868 185.037 1.00 10.18 ? 60 VAL B CB 1 +ATOM 1541 C CG1 . VAL B 1 60 ? 105.474 -39.777 185.646 1.00 7.22 ? 60 VAL B CG1 1 +ATOM 1542 C CG2 . VAL B 1 60 ? 105.969 -38.167 183.811 1.00 16.22 ? 60 VAL B CG2 1 +ATOM 1543 N N . GLU B 1 61 ? 106.492 -38.325 188.386 1.00 20.35 ? 61 GLU B N 1 +ATOM 1544 C CA . GLU B 1 61 ? 106.751 -38.990 189.643 1.00 22.18 ? 61 GLU B CA 1 +ATOM 1545 C C . GLU B 1 61 ? 105.476 -39.181 190.428 1.00 20.53 ? 61 GLU B C 1 +ATOM 1546 O O . GLU B 1 61 ? 104.509 -38.440 190.266 1.00 19.05 ? 61 GLU B O 1 +ATOM 1547 C CB . GLU B 1 61 ? 107.750 -38.181 190.473 1.00 24.76 ? 61 GLU B CB 1 +ATOM 1548 C CG . GLU B 1 61 ? 108.339 -38.947 191.647 1.00 32.21 ? 61 GLU B CG 1 +ATOM 1549 C CD . GLU B 1 61 ? 109.687 -38.403 192.091 1.00 39.59 ? 61 GLU B CD 1 +ATOM 1550 O OE1 . GLU B 1 61 ? 110.284 -37.593 191.341 1.00 39.74 ? 61 GLU B OE1 1 +ATOM 1551 O OE2 . GLU B 1 61 ? 110.148 -38.790 193.190 1.00 33.24 ? 61 GLU B OE2 1 +ATOM 1552 N N . PHE B 1 62 ? 105.476 -40.205 191.265 1.00 20.67 ? 62 PHE B N 1 +ATOM 1553 C CA . PHE B 1 62 ? 104.344 -40.481 192.118 1.00 18.57 ? 62 PHE B CA 1 +ATOM 1554 C C . PHE B 1 62 ? 104.351 -39.321 193.105 1.00 20.80 ? 62 PHE B C 1 +ATOM 1555 O O . PHE B 1 62 ? 105.401 -38.971 193.645 1.00 20.90 ? 62 PHE B O 1 +ATOM 1556 C CB . PHE B 1 62 ? 104.570 -41.801 192.843 1.00 17.43 ? 62 PHE B CB 1 +ATOM 1557 C CG . PHE B 1 62 ? 103.727 -41.977 194.064 1.00 19.16 ? 62 PHE B CG 1 +ATOM 1558 C CD1 . PHE B 1 62 ? 102.398 -42.362 193.955 1.00 22.73 ? 62 PHE B CD1 1 +ATOM 1559 C CD2 . PHE B 1 62 ? 104.275 -41.815 195.327 1.00 16.85 ? 62 PHE B CD2 1 +ATOM 1560 C CE1 . PHE B 1 62 ? 101.630 -42.596 195.090 1.00 19.67 ? 62 PHE B CE1 1 +ATOM 1561 C CE2 . PHE B 1 62 ? 103.519 -42.046 196.463 1.00 14.02 ? 62 PHE B CE2 1 +ATOM 1562 C CZ . PHE B 1 62 ? 102.193 -42.437 196.344 1.00 16.82 ? 62 PHE B CZ 1 +ATOM 1563 N N . LEU B 1 63 ? 103.198 -38.703 193.321 1.00 21.20 ? 63 LEU B N 1 +ATOM 1564 C CA . LEU B 1 63 ? 103.130 -37.590 194.250 1.00 20.19 ? 63 LEU B CA 1 +ATOM 1565 C C . LEU B 1 63 ? 102.685 -38.081 195.617 1.00 21.74 ? 63 LEU B C 1 +ATOM 1566 O O . LEU B 1 63 ? 103.358 -37.854 196.621 1.00 26.59 ? 63 LEU B O 1 +ATOM 1567 C CB . LEU B 1 63 ? 102.157 -36.527 193.744 1.00 17.76 ? 63 LEU B CB 1 +ATOM 1568 C CG . LEU B 1 63 ? 101.801 -35.442 194.765 1.00 19.30 ? 63 LEU B CG 1 +ATOM 1569 C CD1 . LEU B 1 63 ? 103.056 -34.687 195.166 1.00 18.55 ? 63 LEU B CD1 1 +ATOM 1570 C CD2 . LEU B 1 63 ? 100.776 -34.491 194.173 1.00 19.23 ? 63 LEU B CD2 1 +ATOM 1571 N N . ALA B 1 64 ? 101.551 -38.767 195.649 1.00 23.12 ? 64 ALA B N 1 +ATOM 1572 C CA . ALA B 1 64 ? 101.019 -39.275 196.901 1.00 23.07 ? 64 ALA B CA 1 +ATOM 1573 C C . ALA B 1 64 ? 99.785 -40.126 196.659 1.00 24.19 ? 64 ALA B C 1 +ATOM 1574 O O . ALA B 1 64 ? 99.240 -40.161 195.555 1.00 26.65 ? 64 ALA B O 1 +ATOM 1575 C CB . ALA B 1 64 ? 100.663 -38.113 197.809 1.00 21.56 ? 64 ALA B CB 1 +ATOM 1576 N N . ASP B 1 65 ? 99.354 -40.815 197.707 1.00 22.46 ? 65 ASP B N 1 +ATOM 1577 C CA . ASP B 1 65 ? 98.164 -41.647 197.646 1.00 21.62 ? 65 ASP B CA 1 +ATOM 1578 C C . ASP B 1 65 ? 96.968 -40.731 197.858 1.00 22.85 ? 65 ASP B C 1 +ATOM 1579 O O . ASP B 1 65 ? 97.031 -39.806 198.669 1.00 29.37 ? 65 ASP B O 1 +ATOM 1580 C CB . ASP B 1 65 ? 98.177 -42.678 198.775 1.00 21.37 ? 65 ASP B CB 1 +ATOM 1581 C CG . ASP B 1 65 ? 98.839 -43.971 198.380 1.00 27.11 ? 65 ASP B CG 1 +ATOM 1582 O OD1 . ASP B 1 65 ? 99.360 -44.061 197.247 1.00 37.38 ? 65 ASP B OD1 1 +ATOM 1583 O OD2 . ASP B 1 65 ? 98.838 -44.902 199.209 1.00 32.39 ? 65 ASP B OD2 1 +ATOM 1584 N N . PHE B 1 66 ? 95.885 -40.961 197.130 1.00 25.27 ? 66 PHE B N 1 +ATOM 1585 C CA . PHE B 1 66 ? 94.697 -40.151 197.344 1.00 23.10 ? 66 PHE B CA 1 +ATOM 1586 C C . PHE B 1 66 ? 94.087 -40.790 198.587 1.00 22.30 ? 66 PHE B C 1 +ATOM 1587 O O . PHE B 1 66 ? 93.631 -41.934 198.539 1.00 17.61 ? 66 PHE B O 1 +ATOM 1588 C CB . PHE B 1 66 ? 93.736 -40.264 196.161 1.00 21.43 ? 66 PHE B CB 1 +ATOM 1589 C CG . PHE B 1 66 ? 92.357 -39.749 196.453 1.00 22.56 ? 66 PHE B CG 1 +ATOM 1590 C CD1 . PHE B 1 66 ? 92.176 -38.614 197.234 1.00 24.52 ? 66 PHE B CD1 1 +ATOM 1591 C CD2 . PHE B 1 66 ? 91.234 -40.406 195.961 1.00 23.89 ? 66 PHE B CD2 1 +ATOM 1592 C CE1 . PHE B 1 66 ? 90.899 -38.139 197.522 1.00 24.27 ? 66 PHE B CE1 1 +ATOM 1593 C CE2 . PHE B 1 66 ? 89.952 -39.936 196.246 1.00 24.25 ? 66 PHE B CE2 1 +ATOM 1594 C CZ . PHE B 1 66 ? 89.788 -38.801 197.028 1.00 23.57 ? 66 PHE B CZ 1 +ATOM 1595 N N . LYS B 1 67 ? 94.110 -40.073 199.706 1.00 23.05 ? 67 LYS B N 1 +ATOM 1596 C CA . LYS B 1 67 ? 93.576 -40.614 200.952 1.00 24.12 ? 67 LYS B CA 1 +ATOM 1597 C C . LYS B 1 67 ? 92.213 -40.041 201.296 1.00 23.12 ? 67 LYS B C 1 +ATOM 1598 O O . LYS B 1 67 ? 92.017 -38.832 201.265 1.00 28.10 ? 67 LYS B O 1 +ATOM 1599 C CB . LYS B 1 67 ? 94.541 -40.342 202.109 1.00 24.87 ? 67 LYS B CB 1 +ATOM 1600 C CG . LYS B 1 67 ? 95.898 -41.013 201.974 1.00 29.39 ? 67 LYS B CG 1 +ATOM 1601 C CD . LYS B 1 67 ? 95.878 -42.431 202.514 1.00 37.73 ? 67 LYS B CD 1 +ATOM 1602 C CE . LYS B 1 67 ? 97.082 -43.216 201.990 1.00 50.70 ? 67 LYS B CE 1 +ATOM 1603 N NZ . LYS B 1 67 ? 97.314 -44.517 202.698 1.00 53.81 ? 67 LYS B NZ 1 +ATOM 1604 N N . ARG B 1 68 ? 91.273 -40.917 201.625 1.00 22.79 ? 68 ARG B N 1 +ATOM 1605 C CA . ARG B 1 68 ? 89.928 -40.495 201.985 1.00 20.68 ? 68 ARG B CA 1 +ATOM 1606 C C . ARG B 1 68 ? 89.731 -40.718 203.472 1.00 24.76 ? 68 ARG B C 1 +ATOM 1607 O O . ARG B 1 68 ? 89.913 -41.831 203.971 1.00 24.07 ? 68 ARG B O 1 +ATOM 1608 C CB . ARG B 1 68 ? 88.894 -41.297 201.203 1.00 19.57 ? 68 ARG B CB 1 +ATOM 1609 C CG . ARG B 1 68 ? 89.114 -41.258 199.712 1.00 18.87 ? 68 ARG B CG 1 +ATOM 1610 C CD . ARG B 1 68 ? 87.845 -41.580 198.973 1.00 21.44 ? 68 ARG B CD 1 +ATOM 1611 N NE . ARG B 1 68 ? 87.382 -42.943 199.213 1.00 20.81 ? 68 ARG B NE 1 +ATOM 1612 C CZ . ARG B 1 68 ? 86.229 -43.408 198.747 1.00 26.18 ? 68 ARG B CZ 1 +ATOM 1613 N NH1 . ARG B 1 68 ? 85.448 -42.613 198.027 1.00 29.26 ? 68 ARG B NH1 1 +ATOM 1614 N NH2 . ARG B 1 68 ? 85.856 -44.653 198.992 1.00 25.57 ? 68 ARG B NH2 1 +ATOM 1615 N N . SER B 1 69 ? 89.369 -39.652 204.179 1.00 25.86 ? 69 SER B N 1 +ATOM 1616 C CA . SER B 1 69 ? 89.152 -39.739 205.614 1.00 27.59 ? 69 SER B CA 1 +ATOM 1617 C C . SER B 1 69 ? 87.712 -40.090 205.903 1.00 32.43 ? 69 SER B C 1 +ATOM 1618 O O . SER B 1 69 ? 86.802 -39.670 205.190 1.00 35.48 ? 69 SER B O 1 +ATOM 1619 C CB . SER B 1 69 ? 89.483 -38.412 206.286 1.00 27.69 ? 69 SER B CB 1 +ATOM 1620 O OG . SER B 1 69 ? 89.353 -38.524 207.691 1.00 26.58 ? 69 SER B OG 1 +ATOM 1621 N N . SER B 1 70 ? 87.501 -40.861 206.957 1.00 34.46 ? 70 SER B N 1 +ATOM 1622 C CA . SER B 1 70 ? 86.151 -41.249 207.328 1.00 37.04 ? 70 SER B CA 1 +ATOM 1623 C C . SER B 1 70 ? 85.611 -40.267 208.350 1.00 32.64 ? 70 SER B C 1 +ATOM 1624 O O . SER B 1 70 ? 84.474 -40.381 208.789 1.00 32.62 ? 70 SER B O 1 +ATOM 1625 C CB . SER B 1 70 ? 86.164 -42.648 207.922 1.00 44.42 ? 70 SER B CB 1 +ATOM 1626 O OG . SER B 1 70 ? 87.491 -43.008 208.265 1.00 65.56 ? 70 SER B OG 1 +ATOM 1627 N N . THR B 1 71 ? 86.434 -39.299 208.726 1.00 31.37 ? 71 THR B N 1 +ATOM 1628 C CA . THR B 1 71 ? 86.021 -38.315 209.711 1.00 30.35 ? 71 THR B CA 1 +ATOM 1629 C C . THR B 1 71 ? 86.166 -36.874 209.230 1.00 31.89 ? 71 THR B C 1 +ATOM 1630 O O . THR B 1 71 ? 85.254 -36.069 209.407 1.00 38.22 ? 71 THR B O 1 +ATOM 1631 C CB . THR B 1 71 ? 86.807 -38.489 211.027 1.00 24.88 ? 71 THR B CB 1 +ATOM 1632 O OG1 . THR B 1 71 ? 88.205 -38.608 210.747 1.00 30.09 ? 71 THR B OG1 1 +ATOM 1633 C CG2 . THR B 1 71 ? 86.351 -39.738 211.743 1.00 23.53 ? 71 THR B CG2 1 +ATOM 1634 N N . SER B 1 72 ? 87.296 -36.548 208.612 1.00 27.59 ? 72 SER B N 1 +ATOM 1635 C CA . SER B 1 72 ? 87.519 -35.186 208.139 1.00 24.97 ? 72 SER B CA 1 +ATOM 1636 C C . SER B 1 72 ? 87.033 -34.919 206.719 1.00 24.93 ? 72 SER B C 1 +ATOM 1637 O O . SER B 1 72 ? 87.215 -35.744 205.826 1.00 29.44 ? 72 SER B O 1 +ATOM 1638 C CB . SER B 1 72 ? 89.000 -34.841 208.226 1.00 24.46 ? 72 SER B CB 1 +ATOM 1639 O OG . SER B 1 72 ? 89.255 -33.609 207.579 1.00 30.26 ? 72 SER B OG 1 +ATOM 1640 N N . ALA B 1 73 ? 86.426 -33.754 206.516 1.00 20.95 ? 73 ALA B N 1 +ATOM 1641 C CA . ALA B 1 73 ? 85.923 -33.366 205.199 1.00 19.24 ? 73 ALA B CA 1 +ATOM 1642 C C . ALA B 1 73 ? 86.897 -32.409 204.542 1.00 21.63 ? 73 ALA B C 1 +ATOM 1643 O O . ALA B 1 73 ? 86.679 -31.958 203.417 1.00 22.52 ? 73 ALA B O 1 +ATOM 1644 C CB . ALA B 1 73 ? 84.575 -32.694 205.330 1.00 20.80 ? 73 ALA B CB 1 +ATOM 1645 N N . ASP B 1 74 ? 87.969 -32.101 205.262 1.00 23.69 ? 74 ASP B N 1 +ATOM 1646 C CA . ASP B 1 74 ? 88.989 -31.184 204.783 1.00 23.28 ? 74 ASP B CA 1 +ATOM 1647 C C . ASP B 1 74 ? 89.775 -31.770 203.636 1.00 22.49 ? 74 ASP B C 1 +ATOM 1648 O O . ASP B 1 74 ? 89.935 -32.988 203.535 1.00 26.44 ? 74 ASP B O 1 +ATOM 1649 C CB . ASP B 1 74 ? 89.947 -30.840 205.914 1.00 28.20 ? 74 ASP B CB 1 +ATOM 1650 C CG . ASP B 1 74 ? 89.412 -29.757 206.804 1.00 39.52 ? 74 ASP B CG 1 +ATOM 1651 O OD1 . ASP B 1 74 ? 89.140 -28.654 206.285 1.00 50.56 ? 74 ASP B OD1 1 +ATOM 1652 O OD2 . ASP B 1 74 ? 89.259 -30.010 208.017 1.00 48.75 ? 74 ASP B OD2 1 +ATOM 1653 N N . ALA B 1 75 ? 90.266 -30.899 202.766 1.00 17.75 ? 75 ALA B N 1 +ATOM 1654 C CA . ALA B 1 75 ? 91.064 -31.351 201.641 1.00 16.43 ? 75 ALA B CA 1 +ATOM 1655 C C . ALA B 1 75 ? 92.490 -31.529 202.142 1.00 17.39 ? 75 ALA B C 1 +ATOM 1656 O O . ALA B 1 75 ? 92.866 -30.983 203.183 1.00 18.55 ? 75 ALA B O 1 +ATOM 1657 C CB . ALA B 1 75 ? 91.029 -30.325 200.520 1.00 6.83 ? 75 ALA B CB 1 +ATOM 1658 N N . THR B 1 76 ? 93.273 -32.322 201.423 1.00 15.85 ? 76 THR B N 1 +ATOM 1659 C CA . THR B 1 76 ? 94.665 -32.516 201.782 1.00 15.21 ? 76 THR B CA 1 +ATOM 1660 C C . THR B 1 76 ? 95.412 -31.664 200.774 1.00 20.80 ? 76 THR B C 1 +ATOM 1661 O O . THR B 1 76 ? 95.120 -31.713 199.578 1.00 23.31 ? 76 THR B O 1 +ATOM 1662 C CB . THR B 1 76 ? 95.107 -33.969 201.622 1.00 11.64 ? 76 THR B CB 1 +ATOM 1663 O OG1 . THR B 1 76 ? 94.500 -34.768 202.640 1.00 12.97 ? 76 THR B OG1 1 +ATOM 1664 C CG2 . THR B 1 76 ? 96.615 -34.075 201.746 1.00 8.76 ? 76 THR B CG2 1 +ATOM 1665 N N . THR B 1 77 ? 96.359 -30.869 201.249 1.00 21.27 ? 77 THR B N 1 +ATOM 1666 C CA . THR B 1 77 ? 97.105 -30.007 200.350 1.00 20.96 ? 77 THR B CA 1 +ATOM 1667 C C . THR B 1 77 ? 98.522 -30.510 200.126 1.00 19.78 ? 77 THR B C 1 +ATOM 1668 O O . THR B 1 77 ? 99.157 -31.054 201.025 1.00 22.42 ? 77 THR B O 1 +ATOM 1669 C CB . THR B 1 77 ? 97.154 -28.585 200.895 1.00 19.38 ? 77 THR B CB 1 +ATOM 1670 O OG1 . THR B 1 77 ? 97.651 -28.612 202.236 1.00 28.64 ? 77 THR B OG1 1 +ATOM 1671 C CG2 . THR B 1 77 ? 95.767 -27.980 200.905 1.00 19.76 ? 77 THR B CG2 1 +ATOM 1672 N N . TYR B 1 78 ? 99.012 -30.326 198.911 1.00 19.20 ? 78 TYR B N 1 +ATOM 1673 C CA . TYR B 1 78 ? 100.352 -30.754 198.564 1.00 17.63 ? 78 TYR B CA 1 +ATOM 1674 C C . TYR B 1 78 ? 101.094 -29.542 198.019 1.00 18.42 ? 78 TYR B C 1 +ATOM 1675 O O . TYR B 1 78 ? 100.615 -28.876 197.100 1.00 23.32 ? 78 TYR B O 1 +ATOM 1676 C CB . TYR B 1 78 ? 100.277 -31.873 197.523 1.00 18.62 ? 78 TYR B CB 1 +ATOM 1677 C CG . TYR B 1 78 ? 99.509 -33.084 198.018 1.00 26.72 ? 78 TYR B CG 1 +ATOM 1678 C CD1 . TYR B 1 78 ? 100.138 -34.066 198.779 1.00 25.76 ? 78 TYR B CD1 1 +ATOM 1679 C CD2 . TYR B 1 78 ? 98.146 -33.233 197.752 1.00 26.07 ? 78 TYR B CD2 1 +ATOM 1680 C CE1 . TYR B 1 78 ? 99.435 -35.165 199.269 1.00 28.57 ? 78 TYR B CE1 1 +ATOM 1681 C CE2 . TYR B 1 78 ? 97.429 -34.332 198.240 1.00 26.00 ? 78 TYR B CE2 1 +ATOM 1682 C CZ . TYR B 1 78 ? 98.084 -35.295 198.999 1.00 28.63 ? 78 TYR B CZ 1 +ATOM 1683 O OH . TYR B 1 78 ? 97.396 -36.384 199.501 1.00 29.03 ? 78 TYR B OH 1 +ATOM 1684 N N . ASP B 1 79 ? 102.248 -29.239 198.604 1.00 14.95 ? 79 ASP B N 1 +ATOM 1685 C CA . ASP B 1 79 ? 103.042 -28.099 198.168 1.00 14.81 ? 79 ASP B CA 1 +ATOM 1686 C C . ASP B 1 79 ? 103.718 -28.371 196.830 1.00 15.93 ? 79 ASP B C 1 +ATOM 1687 O O . ASP B 1 79 ? 104.517 -29.298 196.701 1.00 17.39 ? 79 ASP B O 1 +ATOM 1688 C CB . ASP B 1 79 ? 104.098 -27.776 199.211 1.00 16.04 ? 79 ASP B CB 1 +ATOM 1689 C CG . ASP B 1 79 ? 103.498 -27.309 200.511 1.00 20.92 ? 79 ASP B CG 1 +ATOM 1690 O OD1 . ASP B 1 79 ? 102.395 -26.720 200.491 1.00 22.62 ? 79 ASP B OD1 1 +ATOM 1691 O OD2 . ASP B 1 79 ? 104.133 -27.533 201.558 1.00 26.85 ? 79 ASP B OD2 1 +ATOM 1692 N N . CYS B 1 80 ? 103.397 -27.557 195.833 1.00 14.94 ? 80 CYS B N 1 +ATOM 1693 C CA . CYS B 1 80 ? 103.976 -27.730 194.510 1.00 20.77 ? 80 CYS B CA 1 +ATOM 1694 C C . CYS B 1 80 ? 105.406 -27.220 194.442 1.00 21.35 ? 80 CYS B C 1 +ATOM 1695 O O . CYS B 1 80 ? 105.691 -26.167 193.864 1.00 22.29 ? 80 CYS B O 1 +ATOM 1696 C CB . CYS B 1 80 ? 103.104 -27.029 193.477 1.00 20.06 ? 80 CYS B CB 1 +ATOM 1697 S SG . CYS B 1 80 ? 101.473 -27.753 193.450 1.00 32.06 ? 80 CYS B SG 1 +ATOM 1698 N N . VAL B 1 81 ? 106.307 -27.984 195.044 1.00 19.12 ? 81 VAL B N 1 +ATOM 1699 C CA . VAL B 1 81 ? 107.712 -27.637 195.067 1.00 17.89 ? 81 VAL B CA 1 +ATOM 1700 C C . VAL B 1 81 ? 108.518 -28.912 194.914 1.00 22.26 ? 81 VAL B C 1 +ATOM 1701 O O . VAL B 1 81 ? 108.085 -29.982 195.337 1.00 24.88 ? 81 VAL B O 1 +ATOM 1702 C CB . VAL B 1 81 ? 108.086 -26.953 196.382 1.00 14.28 ? 81 VAL B CB 1 +ATOM 1703 C CG1 . VAL B 1 81 ? 107.452 -25.578 196.433 1.00 17.34 ? 81 VAL B CG1 1 +ATOM 1704 C CG2 . VAL B 1 81 ? 107.628 -27.796 197.556 1.00 9.41 ? 81 VAL B CG2 1 +ATOM 1705 N N . PRO B 1 82 ? 109.706 -28.813 194.304 1.00 25.03 ? 82 PRO B N 1 +ATOM 1706 C CA . PRO B 1 82 ? 110.592 -29.956 194.078 1.00 23.84 ? 82 PRO B CA 1 +ATOM 1707 C C . PRO B 1 82 ? 110.890 -30.887 195.256 1.00 23.24 ? 82 PRO B C 1 +ATOM 1708 O O . PRO B 1 82 ? 110.900 -32.104 195.079 1.00 22.82 ? 82 PRO B O 1 +ATOM 1709 C CB . PRO B 1 82 ? 111.864 -29.315 193.522 1.00 22.42 ? 82 PRO B CB 1 +ATOM 1710 C CG . PRO B 1 82 ? 111.395 -28.061 192.891 1.00 20.13 ? 82 PRO B CG 1 +ATOM 1711 C CD . PRO B 1 82 ? 110.285 -27.568 193.769 1.00 23.93 ? 82 PRO B CD 1 +ATOM 1712 N N . PHE B 1 83 ? 111.124 -30.351 196.452 1.00 21.38 ? 83 PHE B N 1 +ATOM 1713 C CA . PHE B 1 83 ? 111.464 -31.241 197.556 1.00 22.91 ? 83 PHE B CA 1 +ATOM 1714 C C . PHE B 1 83 ? 110.391 -32.248 197.933 1.00 23.14 ? 83 PHE B C 1 +ATOM 1715 O O . PHE B 1 83 ? 110.633 -33.131 198.749 1.00 25.03 ? 83 PHE B O 1 +ATOM 1716 C CB . PHE B 1 83 ? 111.953 -30.450 198.792 1.00 25.30 ? 83 PHE B CB 1 +ATOM 1717 C CG . PHE B 1 83 ? 110.870 -29.732 199.557 1.00 24.76 ? 83 PHE B CG 1 +ATOM 1718 C CD1 . PHE B 1 83 ? 109.999 -30.426 200.381 1.00 19.04 ? 83 PHE B CD1 1 +ATOM 1719 C CD2 . PHE B 1 83 ? 110.741 -28.350 199.470 1.00 28.18 ? 83 PHE B CD2 1 +ATOM 1720 C CE1 . PHE B 1 83 ? 109.019 -29.752 201.106 1.00 24.91 ? 83 PHE B CE1 1 +ATOM 1721 C CE2 . PHE B 1 83 ? 109.759 -27.668 200.197 1.00 22.09 ? 83 PHE B CE2 1 +ATOM 1722 C CZ . PHE B 1 83 ? 108.899 -28.370 201.010 1.00 19.75 ? 83 PHE B CZ 1 +ATOM 1723 N N . ASN B 1 84 ? 109.218 -32.144 197.320 1.00 25.59 ? 84 ASN B N 1 +ATOM 1724 C CA . ASN B 1 84 ? 108.133 -33.081 197.612 1.00 26.73 ? 84 ASN B CA 1 +ATOM 1725 C C . ASN B 1 84 ? 108.163 -34.294 196.689 1.00 26.67 ? 84 ASN B C 1 +ATOM 1726 O O . ASN B 1 84 ? 107.370 -35.221 196.839 1.00 32.64 ? 84 ASN B O 1 +ATOM 1727 C CB . ASN B 1 84 ? 106.778 -32.384 197.498 1.00 26.51 ? 84 ASN B CB 1 +ATOM 1728 C CG . ASN B 1 84 ? 106.314 -31.812 198.818 1.00 31.94 ? 84 ASN B CG 1 +ATOM 1729 O OD1 . ASN B 1 84 ? 106.916 -32.069 199.864 1.00 32.00 ? 84 ASN B OD1 1 +ATOM 1730 N ND2 . ASN B 1 84 ? 105.240 -31.031 198.782 1.00 34.88 ? 84 ASN B ND2 1 +ATOM 1731 N N . LEU B 1 85 ? 109.084 -34.278 195.733 1.00 24.95 ? 85 LEU B N 1 +ATOM 1732 C CA . LEU B 1 85 ? 109.246 -35.368 194.780 1.00 20.68 ? 85 LEU B CA 1 +ATOM 1733 C C . LEU B 1 85 ? 110.696 -35.833 194.873 1.00 22.25 ? 85 LEU B C 1 +ATOM 1734 O O . LEU B 1 85 ? 111.592 -35.238 194.268 1.00 26.81 ? 85 LEU B O 1 +ATOM 1735 C CB . LEU B 1 85 ? 108.938 -34.868 193.370 1.00 21.87 ? 85 LEU B CB 1 +ATOM 1736 C CG . LEU B 1 85 ? 107.568 -34.205 193.226 1.00 18.27 ? 85 LEU B CG 1 +ATOM 1737 C CD1 . LEU B 1 85 ? 107.416 -33.618 191.830 1.00 14.16 ? 85 LEU B CD1 1 +ATOM 1738 C CD2 . LEU B 1 85 ? 106.480 -35.238 193.502 1.00 15.18 ? 85 LEU B CD2 1 +ATOM 1739 N N . PRO B 1 86 ? 110.944 -36.916 195.626 1.00 19.21 ? 86 PRO B N 1 +ATOM 1740 C CA . PRO B 1 86 ? 112.285 -37.478 195.827 1.00 16.48 ? 86 PRO B CA 1 +ATOM 1741 C C . PRO B 1 86 ? 113.232 -37.447 194.632 1.00 17.57 ? 86 PRO B C 1 +ATOM 1742 O O . PRO B 1 86 ? 114.318 -36.882 194.721 1.00 23.13 ? 86 PRO B O 1 +ATOM 1743 C CB . PRO B 1 86 ? 112.004 -38.890 196.310 1.00 9.54 ? 86 PRO B CB 1 +ATOM 1744 C CG . PRO B 1 86 ? 110.727 -38.754 197.049 1.00 6.55 ? 86 PRO B CG 1 +ATOM 1745 C CD . PRO B 1 86 ? 109.918 -37.709 196.322 1.00 15.11 ? 86 PRO B CD 1 +ATOM 1746 N N . ARG B 1 87 ? 112.840 -38.038 193.512 1.00 18.18 ? 87 ARG B N 1 +ATOM 1747 C CA . ARG B 1 87 ? 113.733 -38.032 192.366 1.00 18.36 ? 87 ARG B CA 1 +ATOM 1748 C C . ARG B 1 87 ? 113.969 -36.617 191.846 1.00 20.02 ? 87 ARG B C 1 +ATOM 1749 O O . ARG B 1 87 ? 115.115 -36.208 191.655 1.00 27.04 ? 87 ARG B O 1 +ATOM 1750 C CB . ARG B 1 87 ? 113.190 -38.916 191.242 1.00 15.56 ? 87 ARG B CB 1 +ATOM 1751 C CG . ARG B 1 87 ? 113.960 -38.756 189.947 1.00 15.14 ? 87 ARG B CG 1 +ATOM 1752 C CD . ARG B 1 87 ? 113.991 -40.028 189.128 1.00 13.80 ? 87 ARG B CD 1 +ATOM 1753 N NE . ARG B 1 87 ? 114.691 -39.820 187.864 1.00 15.42 ? 87 ARG B NE 1 +ATOM 1754 C CZ . ARG B 1 87 ? 114.386 -38.863 186.990 1.00 15.96 ? 87 ARG B CZ 1 +ATOM 1755 N NH1 . ARG B 1 87 ? 113.393 -38.023 187.242 1.00 15.14 ? 87 ARG B NH1 1 +ATOM 1756 N NH2 . ARG B 1 87 ? 115.073 -38.745 185.862 1.00 14.29 ? 87 ARG B NH2 1 +ATOM 1757 N N . VAL B 1 88 ? 112.896 -35.863 191.623 1.00 17.85 ? 88 VAL B N 1 +ATOM 1758 C CA . VAL B 1 88 ? 113.040 -34.501 191.119 1.00 15.02 ? 88 VAL B CA 1 +ATOM 1759 C C . VAL B 1 88 ? 113.870 -33.670 192.090 1.00 16.41 ? 88 VAL B C 1 +ATOM 1760 O O . VAL B 1 88 ? 114.656 -32.814 191.679 1.00 16.32 ? 88 VAL B O 1 +ATOM 1761 C CB . VAL B 1 88 ? 111.662 -33.826 190.903 1.00 16.20 ? 88 VAL B CB 1 +ATOM 1762 C CG1 . VAL B 1 88 ? 111.838 -32.345 190.605 1.00 12.44 ? 88 VAL B CG1 1 +ATOM 1763 C CG2 . VAL B 1 88 ? 110.942 -34.493 189.744 1.00 18.44 ? 88 VAL B CG2 1 +ATOM 1764 N N . TRP B 1 89 ? 113.701 -33.929 193.382 1.00 16.06 ? 89 TRP B N 1 +ATOM 1765 C CA . TRP B 1 89 ? 114.449 -33.201 194.396 1.00 16.69 ? 89 TRP B CA 1 +ATOM 1766 C C . TRP B 1 89 ? 115.940 -33.473 194.220 1.00 18.50 ? 89 TRP B C 1 +ATOM 1767 O O . TRP B 1 89 ? 116.759 -32.559 194.311 1.00 19.23 ? 89 TRP B O 1 +ATOM 1768 C CB . TRP B 1 89 ? 114.001 -33.632 195.793 1.00 11.52 ? 89 TRP B CB 1 +ATOM 1769 C CG . TRP B 1 89 ? 114.802 -33.017 196.909 1.00 16.99 ? 89 TRP B CG 1 +ATOM 1770 C CD1 . TRP B 1 89 ? 115.395 -33.676 197.945 1.00 19.91 ? 89 TRP B CD1 1 +ATOM 1771 C CD2 . TRP B 1 89 ? 115.075 -31.624 197.116 1.00 18.20 ? 89 TRP B CD2 1 +ATOM 1772 N NE1 . TRP B 1 89 ? 116.017 -32.784 198.787 1.00 18.96 ? 89 TRP B NE1 1 +ATOM 1773 C CE2 . TRP B 1 89 ? 115.837 -31.517 198.301 1.00 19.13 ? 89 TRP B CE2 1 +ATOM 1774 C CE3 . TRP B 1 89 ? 114.749 -30.456 196.416 1.00 19.12 ? 89 TRP B CE3 1 +ATOM 1775 C CZ2 . TRP B 1 89 ? 116.280 -30.287 198.804 1.00 20.53 ? 89 TRP B CZ2 1 +ATOM 1776 C CZ3 . TRP B 1 89 ? 115.190 -29.228 196.919 1.00 24.22 ? 89 TRP B CZ3 1 +ATOM 1777 C CH2 . TRP B 1 89 ? 115.947 -29.157 198.101 1.00 22.12 ? 89 TRP B CH2 1 +ATOM 1778 N N . SER B 1 90 ? 116.286 -34.730 193.959 1.00 17.29 ? 90 SER B N 1 +ATOM 1779 C CA . SER B 1 90 ? 117.677 -35.107 193.773 1.00 16.74 ? 90 SER B CA 1 +ATOM 1780 C C . SER B 1 90 ? 118.315 -34.232 192.707 1.00 17.90 ? 90 SER B C 1 +ATOM 1781 O O . SER B 1 90 ? 119.501 -33.912 192.783 1.00 20.15 ? 90 SER B O 1 +ATOM 1782 C CB . SER B 1 90 ? 117.783 -36.576 193.365 1.00 18.84 ? 90 SER B CB 1 +ATOM 1783 O OG . SER B 1 90 ? 119.141 -37.007 193.350 1.00 19.67 ? 90 SER B OG 1 +ATOM 1784 N N . LEU B 1 91 ? 117.518 -33.843 191.717 1.00 20.18 ? 91 LEU B N 1 +ATOM 1785 C CA . LEU B 1 91 ? 117.995 -33.002 190.623 1.00 20.69 ? 91 LEU B CA 1 +ATOM 1786 C C . LEU B 1 91 ? 117.939 -31.522 190.979 1.00 20.63 ? 91 LEU B C 1 +ATOM 1787 O O . LEU B 1 91 ? 118.935 -30.809 190.882 1.00 21.87 ? 91 LEU B O 1 +ATOM 1788 C CB . LEU B 1 91 ? 117.148 -33.241 189.370 1.00 19.11 ? 91 LEU B CB 1 +ATOM 1789 C CG . LEU B 1 91 ? 117.126 -34.660 188.805 1.00 22.80 ? 91 LEU B CG 1 +ATOM 1790 C CD1 . LEU B 1 91 ? 116.049 -34.774 187.744 1.00 27.69 ? 91 LEU B CD1 1 +ATOM 1791 C CD2 . LEU B 1 91 ? 118.482 -34.986 188.210 1.00 24.06 ? 91 LEU B CD2 1 +ATOM 1792 N N . ALA B 1 92 ? 116.762 -31.069 191.394 1.00 20.55 ? 92 ALA B N 1 +ATOM 1793 C CA . ALA B 1 92 ? 116.542 -29.674 191.745 1.00 18.34 ? 92 ALA B CA 1 +ATOM 1794 C C . ALA B 1 92 ? 117.435 -29.146 192.862 1.00 17.94 ? 92 ALA B C 1 +ATOM 1795 O O . ALA B 1 92 ? 117.841 -27.989 192.828 1.00 24.74 ? 92 ALA B O 1 +ATOM 1796 C CB . ALA B 1 92 ? 115.079 -29.466 192.115 1.00 17.96 ? 92 ALA B CB 1 +ATOM 1797 N N . ARG B 1 93 ? 117.742 -29.978 193.851 1.00 14.47 ? 93 ARG B N 1 +ATOM 1798 C CA . ARG B 1 93 ? 118.569 -29.527 194.962 1.00 17.07 ? 93 ARG B CA 1 +ATOM 1799 C C . ARG B 1 93 ? 119.973 -29.112 194.522 1.00 20.14 ? 93 ARG B C 1 +ATOM 1800 O O . ARG B 1 93 ? 120.729 -28.534 195.302 1.00 20.12 ? 93 ARG B O 1 +ATOM 1801 C CB . ARG B 1 93 ? 118.650 -30.612 196.042 1.00 15.68 ? 93 ARG B CB 1 +ATOM 1802 C CG . ARG B 1 93 ? 119.237 -31.920 195.569 1.00 21.94 ? 93 ARG B CG 1 +ATOM 1803 C CD . ARG B 1 93 ? 120.141 -32.515 196.625 1.00 27.70 ? 93 ARG B CD 1 +ATOM 1804 N NE . ARG B 1 93 ? 119.403 -33.307 197.603 1.00 30.30 ? 93 ARG B NE 1 +ATOM 1805 C CZ . ARG B 1 93 ? 119.610 -33.252 198.913 1.00 27.91 ? 93 ARG B CZ 1 +ATOM 1806 N NH1 . ARG B 1 93 ? 120.534 -32.441 199.408 1.00 25.58 ? 93 ARG B NH1 1 +ATOM 1807 N NH2 . ARG B 1 93 ? 118.894 -34.010 199.731 1.00 36.24 ? 93 ARG B NH2 1 +ATOM 1808 N N . CYS B 1 94 ? 120.311 -29.399 193.268 1.00 20.47 ? 94 CYS B N 1 +ATOM 1809 C CA . CYS B 1 94 ? 121.619 -29.052 192.718 1.00 17.00 ? 94 CYS B CA 1 +ATOM 1810 C C . CYS B 1 94 ? 121.600 -27.659 192.127 1.00 19.92 ? 94 CYS B C 1 +ATOM 1811 O O . CYS B 1 94 ? 122.594 -27.202 191.558 1.00 22.04 ? 94 CYS B O 1 +ATOM 1812 C CB . CYS B 1 94 ? 122.010 -30.038 191.626 1.00 14.82 ? 94 CYS B CB 1 +ATOM 1813 S SG . CYS B 1 94 ? 122.338 -31.666 192.259 1.00 25.26 ? 94 CYS B SG 1 +ATOM 1814 N N . TYR B 1 95 ? 120.462 -26.988 192.266 1.00 17.88 ? 95 TYR B N 1 +ATOM 1815 C CA . TYR B 1 95 ? 120.296 -25.648 191.737 1.00 16.95 ? 95 TYR B CA 1 +ATOM 1816 C C . TYR B 1 95 ? 119.681 -24.715 192.767 1.00 20.76 ? 95 TYR B C 1 +ATOM 1817 O O . TYR B 1 95 ? 118.922 -25.148 193.629 1.00 22.89 ? 95 TYR B O 1 +ATOM 1818 C CB . TYR B 1 95 ? 119.425 -25.703 190.488 1.00 16.47 ? 95 TYR B CB 1 +ATOM 1819 C CG . TYR B 1 95 ? 120.091 -26.416 189.339 1.00 16.98 ? 95 TYR B CG 1 +ATOM 1820 C CD1 . TYR B 1 95 ? 119.973 -27.799 189.186 1.00 19.43 ? 95 TYR B CD1 1 +ATOM 1821 C CD2 . TYR B 1 95 ? 120.863 -25.714 188.418 1.00 13.97 ? 95 TYR B CD2 1 +ATOM 1822 C CE1 . TYR B 1 95 ? 120.617 -28.466 188.137 1.00 17.36 ? 95 TYR B CE1 1 +ATOM 1823 C CE2 . TYR B 1 95 ? 121.505 -26.363 187.373 1.00 18.21 ? 95 TYR B CE2 1 +ATOM 1824 C CZ . TYR B 1 95 ? 121.381 -27.738 187.238 1.00 21.82 ? 95 TYR B CZ 1 +ATOM 1825 O OH . TYR B 1 95 ? 122.035 -28.372 186.210 1.00 27.86 ? 95 TYR B OH 1 +ATOM 1826 N N . SER B 1 96 ? 120.018 -23.433 192.660 1.00 24.45 ? 96 SER B N 1 +ATOM 1827 C CA . SER B 1 96 ? 119.535 -22.398 193.569 1.00 26.56 ? 96 SER B CA 1 +ATOM 1828 C C . SER B 1 96 ? 118.133 -21.926 193.221 1.00 27.00 ? 96 SER B C 1 +ATOM 1829 O O . SER B 1 96 ? 117.334 -21.627 194.105 1.00 26.32 ? 96 SER B O 1 +ATOM 1830 C CB . SER B 1 96 ? 120.475 -21.191 193.524 1.00 25.88 ? 96 SER B CB 1 +ATOM 1831 O OG . SER B 1 96 ? 120.862 -20.780 194.823 1.00 49.59 ? 96 SER B OG 1 +ATOM 1832 N N . MET B 1 97 ? 117.841 -21.859 191.925 1.00 26.51 ? 97 MET B N 1 +ATOM 1833 C CA . MET B 1 97 ? 116.548 -21.380 191.457 1.00 23.69 ? 97 MET B CA 1 +ATOM 1834 C C . MET B 1 97 ? 115.826 -22.348 190.539 1.00 24.58 ? 97 MET B C 1 +ATOM 1835 O O . MET B 1 97 ? 116.446 -23.112 189.809 1.00 31.10 ? 97 MET B O 1 +ATOM 1836 C CB . MET B 1 97 ? 116.726 -20.055 190.708 1.00 22.15 ? 97 MET B CB 1 +ATOM 1837 C CG . MET B 1 97 ? 117.608 -19.046 191.413 1.00 24.95 ? 97 MET B CG 1 +ATOM 1838 S SD . MET B 1 97 ? 116.689 -18.161 192.670 1.00 26.61 ? 97 MET B SD 1 +ATOM 1839 C CE . MET B 1 97 ? 115.725 -17.058 191.635 1.00 34.58 ? 97 MET B CE 1 +ATOM 1840 N N . TRP B 1 98 ? 114.503 -22.297 190.570 1.00 22.82 ? 98 TRP B N 1 +ATOM 1841 C CA . TRP B 1 98 ? 113.695 -23.141 189.711 1.00 19.39 ? 98 TRP B CA 1 +ATOM 1842 C C . TRP B 1 98 ? 112.490 -22.344 189.246 1.00 18.47 ? 98 TRP B C 1 +ATOM 1843 O O . TRP B 1 98 ? 112.119 -21.348 189.861 1.00 16.29 ? 98 TRP B O 1 +ATOM 1844 C CB . TRP B 1 98 ? 113.253 -24.407 190.448 1.00 18.50 ? 98 TRP B CB 1 +ATOM 1845 C CG . TRP B 1 98 ? 112.082 -24.234 191.369 1.00 18.35 ? 98 TRP B CG 1 +ATOM 1846 C CD1 . TRP B 1 98 ? 112.070 -23.574 192.563 1.00 18.46 ? 98 TRP B CD1 1 +ATOM 1847 C CD2 . TRP B 1 98 ? 110.769 -24.784 191.199 1.00 20.99 ? 98 TRP B CD2 1 +ATOM 1848 N NE1 . TRP B 1 98 ? 110.831 -23.683 193.153 1.00 21.40 ? 98 TRP B NE1 1 +ATOM 1849 C CE2 . TRP B 1 98 ? 110.013 -24.421 192.337 1.00 22.01 ? 98 TRP B CE2 1 +ATOM 1850 C CE3 . TRP B 1 98 ? 110.156 -25.553 190.197 1.00 18.20 ? 98 TRP B CE3 1 +ATOM 1851 C CZ2 . TRP B 1 98 ? 108.674 -24.799 192.501 1.00 21.36 ? 98 TRP B CZ2 1 +ATOM 1852 C CZ3 . TRP B 1 98 ? 108.825 -25.929 190.361 1.00 14.64 ? 98 TRP B CZ3 1 +ATOM 1853 C CH2 . TRP B 1 98 ? 108.100 -25.550 191.506 1.00 18.31 ? 98 TRP B CH2 1 +ATOM 1854 N N . LYS B 1 99 ? 111.896 -22.776 188.143 1.00 16.65 ? 99 LYS B N 1 +ATOM 1855 C CA . LYS B 1 99 ? 110.732 -22.105 187.601 1.00 17.59 ? 99 LYS B CA 1 +ATOM 1856 C C . LYS B 1 99 ? 109.851 -23.157 186.962 1.00 22.26 ? 99 LYS B C 1 +ATOM 1857 O O . LYS B 1 99 ? 110.216 -23.744 185.941 1.00 27.59 ? 99 LYS B O 1 +ATOM 1858 C CB . LYS B 1 99 ? 111.159 -21.079 186.561 1.00 18.38 ? 99 LYS B CB 1 +ATOM 1859 C CG . LYS B 1 99 ? 110.082 -20.090 186.194 1.00 21.23 ? 99 LYS B CG 1 +ATOM 1860 C CD . LYS B 1 99 ? 109.712 -20.237 184.742 1.00 26.96 ? 99 LYS B CD 1 +ATOM 1861 C CE . LYS B 1 99 ? 110.666 -19.473 183.855 1.00 28.76 ? 99 LYS B CE 1 +ATOM 1862 N NZ . LYS B 1 99 ? 110.305 -18.034 183.825 1.00 38.42 ? 99 LYS B NZ 1 +ATOM 1863 N N . PRO B 1 100 ? 108.679 -23.424 187.564 1.00 23.25 ? 100 PRO B N 1 +ATOM 1864 C CA . PRO B 1 100 ? 107.762 -24.426 187.019 1.00 18.20 ? 100 PRO B CA 1 +ATOM 1865 C C . PRO B 1 100 ? 107.216 -23.959 185.688 1.00 20.69 ? 100 PRO B C 1 +ATOM 1866 O O . PRO B 1 100 ? 106.909 -22.786 185.498 1.00 26.00 ? 100 PRO B O 1 +ATOM 1867 C CB . PRO B 1 100 ? 106.671 -24.535 188.074 1.00 15.45 ? 100 PRO B CB 1 +ATOM 1868 C CG . PRO B 1 100 ? 106.690 -23.222 188.752 1.00 24.67 ? 100 PRO B CG 1 +ATOM 1869 C CD . PRO B 1 100 ? 108.132 -22.792 188.775 1.00 26.33 ? 100 PRO B CD 1 +ATOM 1870 N N . THR B 1 101 ? 107.101 -24.898 184.768 1.00 21.81 ? 101 THR B N 1 +ATOM 1871 C CA . THR B 1 101 ? 106.607 -24.620 183.441 1.00 20.21 ? 101 THR B CA 1 +ATOM 1872 C C . THR B 1 101 ? 105.316 -25.393 183.208 1.00 23.30 ? 101 THR B C 1 +ATOM 1873 O O . THR B 1 101 ? 104.436 -24.931 182.486 1.00 21.31 ? 101 THR B O 1 +ATOM 1874 C CB . THR B 1 101 ? 107.669 -25.026 182.419 1.00 20.38 ? 101 THR B CB 1 +ATOM 1875 O OG1 . THR B 1 101 ? 108.598 -23.949 182.286 1.00 22.11 ? 101 THR B OG1 1 +ATOM 1876 C CG2 . THR B 1 101 ? 107.052 -25.358 181.070 1.00 27.48 ? 101 THR B CG2 1 +ATOM 1877 N N . ARG B 1 102 ? 105.197 -26.565 183.829 1.00 26.45 ? 102 ARG B N 1 +ATOM 1878 C CA . ARG B 1 102 ? 103.999 -27.360 183.656 1.00 27.33 ? 102 ARG B CA 1 +ATOM 1879 C C . ARG B 1 102 ? 103.291 -27.781 184.931 1.00 31.02 ? 102 ARG B C 1 +ATOM 1880 O O . ARG B 1 102 ? 102.181 -27.329 185.203 1.00 42.35 ? 102 ARG B O 1 +ATOM 1881 C CB . ARG B 1 102 ? 104.293 -28.601 182.821 1.00 30.23 ? 102 ARG B CB 1 +ATOM 1882 C CG . ARG B 1 102 ? 103.045 -29.236 182.234 1.00 31.86 ? 102 ARG B CG 1 +ATOM 1883 C CD . ARG B 1 102 ? 103.370 -30.454 181.402 1.00 42.96 ? 102 ARG B CD 1 +ATOM 1884 N NE . ARG B 1 102 ? 102.270 -31.414 181.414 1.00 60.84 ? 102 ARG B NE 1 +ATOM 1885 C CZ . ARG B 1 102 ? 102.250 -32.550 180.719 1.00 66.87 ? 102 ARG B CZ 1 +ATOM 1886 N NH1 . ARG B 1 102 ? 103.280 -32.881 179.945 1.00 65.37 ? 102 ARG B NH1 1 +ATOM 1887 N NH2 . ARG B 1 102 ? 101.195 -33.357 180.796 1.00 64.41 ? 102 ARG B NH2 1 +ATOM 1888 N N . TRP B 1 103 ? 103.911 -28.633 185.727 1.00 23.00 ? 103 TRP B N 1 +ATOM 1889 C CA . TRP B 1 103 ? 103.234 -29.112 186.940 1.00 27.27 ? 103 TRP B CA 1 +ATOM 1890 C C . TRP B 1 103 ? 101.750 -29.508 186.805 1.00 23.06 ? 103 TRP B C 1 +ATOM 1891 O O . TRP B 1 103 ? 100.862 -28.693 187.048 1.00 19.33 ? 103 TRP B O 1 +ATOM 1892 C CB . TRP B 1 103 ? 103.329 -28.107 188.083 1.00 21.68 ? 103 TRP B CB 1 +ATOM 1893 C CG . TRP B 1 103 ? 103.252 -28.836 189.375 1.00 23.73 ? 103 TRP B CG 1 +ATOM 1894 C CD1 . TRP B 1 103 ? 102.160 -29.485 189.888 1.00 24.00 ? 103 TRP B CD1 1 +ATOM 1895 C CD2 . TRP B 1 103 ? 104.338 -29.117 190.259 1.00 24.64 ? 103 TRP B CD2 1 +ATOM 1896 N NE1 . TRP B 1 103 ? 102.506 -30.161 191.036 1.00 22.46 ? 103 TRP B NE1 1 +ATOM 1897 C CE2 . TRP B 1 103 ? 103.837 -29.952 191.287 1.00 24.49 ? 103 TRP B CE2 1 +ATOM 1898 C CE3 . TRP B 1 103 ? 105.689 -28.749 190.283 1.00 20.15 ? 103 TRP B CE3 1 +ATOM 1899 C CZ2 . TRP B 1 103 ? 104.642 -30.421 192.328 1.00 23.45 ? 103 TRP B CZ2 1 +ATOM 1900 C CZ3 . TRP B 1 103 ? 106.488 -29.219 191.319 1.00 26.44 ? 103 TRP B CZ3 1 +ATOM 1901 C CH2 . TRP B 1 103 ? 105.961 -30.047 192.327 1.00 22.26 ? 103 TRP B CH2 1 +ATOM 1902 N N . ASP B 1 104 ? 101.500 -30.767 186.444 1.00 25.89 ? 104 ASP B N 1 +ATOM 1903 C CA . ASP B 1 104 ? 100.147 -31.306 186.293 1.00 25.09 ? 104 ASP B CA 1 +ATOM 1904 C C . ASP B 1 104 ? 100.072 -32.533 187.178 1.00 25.42 ? 104 ASP B C 1 +ATOM 1905 O O . ASP B 1 104 ? 101.006 -33.327 187.203 1.00 31.24 ? 104 ASP B O 1 +ATOM 1906 C CB . ASP B 1 104 ? 99.886 -31.754 184.854 1.00 26.37 ? 104 ASP B CB 1 +ATOM 1907 C CG . ASP B 1 104 ? 99.664 -30.594 183.910 1.00 35.31 ? 104 ASP B CG 1 +ATOM 1908 O OD1 . ASP B 1 104 ? 99.572 -29.442 184.392 1.00 39.45 ? 104 ASP B OD1 1 +ATOM 1909 O OD2 . ASP B 1 104 ? 99.584 -30.837 182.683 1.00 31.31 ? 104 ASP B OD2 1 +ATOM 1910 N N . VAL B 1 105 ? 98.975 -32.695 187.905 1.00 23.93 ? 105 VAL B N 1 +ATOM 1911 C CA . VAL B 1 105 ? 98.821 -33.861 188.763 1.00 20.35 ? 105 VAL B CA 1 +ATOM 1912 C C . VAL B 1 105 ? 97.646 -34.674 188.251 1.00 22.79 ? 105 VAL B C 1 +ATOM 1913 O O . VAL B 1 105 ? 96.507 -34.208 188.246 1.00 26.66 ? 105 VAL B O 1 +ATOM 1914 C CB . VAL B 1 105 ? 98.575 -33.461 190.227 1.00 17.44 ? 105 VAL B CB 1 +ATOM 1915 C CG1 . VAL B 1 105 ? 98.209 -34.687 191.047 1.00 18.45 ? 105 VAL B CG1 1 +ATOM 1916 C CG2 . VAL B 1 105 ? 99.819 -32.812 190.794 1.00 15.65 ? 105 VAL B CG2 1 +ATOM 1917 N N . VAL B 1 106 ? 97.936 -35.890 187.805 1.00 23.04 ? 106 VAL B N 1 +ATOM 1918 C CA . VAL B 1 106 ? 96.916 -36.779 187.267 1.00 22.66 ? 106 VAL B CA 1 +ATOM 1919 C C . VAL B 1 106 ? 96.538 -37.829 188.303 1.00 22.01 ? 106 VAL B C 1 +ATOM 1920 O O . VAL B 1 106 ? 97.400 -38.355 189.011 1.00 19.91 ? 106 VAL B O 1 +ATOM 1921 C CB . VAL B 1 106 ? 97.420 -37.484 185.980 1.00 22.81 ? 106 VAL B CB 1 +ATOM 1922 C CG1 . VAL B 1 106 ? 98.812 -38.043 186.206 1.00 27.40 ? 106 VAL B CG1 1 +ATOM 1923 C CG2 . VAL B 1 106 ? 96.477 -38.602 185.590 1.00 25.11 ? 106 VAL B CG2 1 +ATOM 1924 N N . TYR B 1 107 ? 95.244 -38.123 188.393 1.00 21.98 ? 107 TYR B N 1 +ATOM 1925 C CA . TYR B 1 107 ? 94.746 -39.114 189.339 1.00 18.80 ? 107 TYR B CA 1 +ATOM 1926 C C . TYR B 1 107 ? 94.527 -40.437 188.623 1.00 19.36 ? 107 TYR B C 1 +ATOM 1927 O O . TYR B 1 107 ? 93.840 -40.489 187.607 1.00 24.10 ? 107 TYR B O 1 +ATOM 1928 C CB . TYR B 1 107 ? 93.424 -38.652 189.949 1.00 14.04 ? 107 TYR B CB 1 +ATOM 1929 C CG . TYR B 1 107 ? 92.706 -39.730 190.734 1.00 15.81 ? 107 TYR B CG 1 +ATOM 1930 C CD1 . TYR B 1 107 ? 93.163 -40.121 191.989 1.00 16.13 ? 107 TYR B CD1 1 +ATOM 1931 C CD2 . TYR B 1 107 ? 91.573 -40.361 190.222 1.00 13.12 ? 107 TYR B CD2 1 +ATOM 1932 C CE1 . TYR B 1 107 ? 92.512 -41.114 192.719 1.00 12.37 ? 107 TYR B CE1 1 +ATOM 1933 C CE2 . TYR B 1 107 ? 90.914 -41.354 190.942 1.00 11.35 ? 107 TYR B CE2 1 +ATOM 1934 C CZ . TYR B 1 107 ? 91.390 -41.726 192.191 1.00 13.57 ? 107 TYR B CZ 1 +ATOM 1935 O OH . TYR B 1 107 ? 90.756 -42.714 192.913 1.00 16.35 ? 107 TYR B OH 1 +ATOM 1936 N N . LEU B 1 108 ? 95.125 -41.503 189.140 1.00 16.09 ? 108 LEU B N 1 +ATOM 1937 C CA . LEU B 1 108 ? 94.957 -42.819 188.543 1.00 15.25 ? 108 LEU B CA 1 +ATOM 1938 C C . LEU B 1 108 ? 94.317 -43.682 189.617 1.00 20.38 ? 108 LEU B C 1 +ATOM 1939 O O . LEU B 1 108 ? 94.906 -43.918 190.677 1.00 22.25 ? 108 LEU B O 1 +ATOM 1940 C CB . LEU B 1 108 ? 96.306 -43.383 188.105 1.00 14.12 ? 108 LEU B CB 1 +ATOM 1941 C CG . LEU B 1 108 ? 96.966 -42.613 186.956 1.00 12.30 ? 108 LEU B CG 1 +ATOM 1942 C CD1 . LEU B 1 108 ? 98.268 -43.289 186.570 1.00 19.69 ? 108 LEU B CD1 1 +ATOM 1943 C CD2 . LEU B 1 108 ? 96.030 -42.554 185.764 1.00 16.92 ? 108 LEU B CD2 1 +ATOM 1944 N N . PRO B 1 109 ? 93.094 -44.169 189.351 1.00 19.32 ? 109 PRO B N 1 +ATOM 1945 C CA . PRO B 1 109 ? 92.324 -45.003 190.273 1.00 17.64 ? 109 PRO B CA 1 +ATOM 1946 C C . PRO B 1 109 ? 92.714 -46.459 190.266 1.00 19.74 ? 109 PRO B C 1 +ATOM 1947 O O . PRO B 1 109 ? 93.365 -46.935 189.342 1.00 24.64 ? 109 PRO B O 1 +ATOM 1948 C CB . PRO B 1 109 ? 90.902 -44.824 189.787 1.00 20.56 ? 109 PRO B CB 1 +ATOM 1949 C CG . PRO B 1 109 ? 91.073 -44.717 188.300 1.00 19.74 ? 109 PRO B CG 1 +ATOM 1950 C CD . PRO B 1 109 ? 92.371 -43.972 188.081 1.00 17.23 ? 109 PRO B CD 1 +ATOM 1951 N N . GLU B 1 110 ? 92.307 -47.163 191.310 1.00 19.42 ? 110 GLU B N 1 +ATOM 1952 C CA . GLU B 1 110 ? 92.574 -48.579 191.415 1.00 22.02 ? 110 GLU B CA 1 +ATOM 1953 C C . GLU B 1 110 ? 91.592 -49.233 192.380 1.00 21.68 ? 110 GLU B C 1 +ATOM 1954 O O . GLU B 1 110 ? 91.976 -49.952 193.301 1.00 20.97 ? 110 GLU B O 1 +ATOM 1955 C CB . GLU B 1 110 ? 94.019 -48.829 191.834 1.00 19.62 ? 110 GLU B CB 1 +ATOM 1956 C CG . GLU B 1 110 ? 94.543 -47.954 192.918 1.00 34.25 ? 110 GLU B CG 1 +ATOM 1957 C CD . GLU B 1 110 ? 95.815 -48.522 193.506 1.00 45.60 ? 110 GLU B CD 1 +ATOM 1958 O OE1 . GLU B 1 110 ? 96.890 -48.314 192.895 1.00 46.23 ? 110 GLU B OE1 1 +ATOM 1959 O OE2 . GLU B 1 110 ? 95.736 -49.183 194.569 1.00 45.99 ? 110 GLU B OE2 1 +ATOM 1960 N N . VAL B 1 111 ? 90.310 -48.969 192.135 1.00 21.26 ? 111 VAL B N 1 +ATOM 1961 C CA . VAL B 1 111 ? 89.223 -49.507 192.938 1.00 17.92 ? 111 VAL B CA 1 +ATOM 1962 C C . VAL B 1 111 ? 88.083 -49.991 192.040 1.00 20.75 ? 111 VAL B C 1 +ATOM 1963 O O . VAL B 1 111 ? 88.051 -49.704 190.833 1.00 21.14 ? 111 VAL B O 1 +ATOM 1964 C CB . VAL B 1 111 ? 88.667 -48.444 193.914 1.00 13.41 ? 111 VAL B CB 1 +ATOM 1965 C CG1 . VAL B 1 111 ? 89.711 -48.081 194.928 1.00 10.86 ? 111 VAL B CG1 1 +ATOM 1966 C CG2 . VAL B 1 111 ? 88.236 -47.203 193.148 1.00 11.25 ? 111 VAL B CG2 1 +ATOM 1967 N N . SER B 1 112 ? 87.149 -50.731 192.634 1.00 18.75 ? 112 SER B N 1 +ATOM 1968 C CA . SER B 1 112 ? 85.980 -51.259 191.925 1.00 15.59 ? 112 SER B CA 1 +ATOM 1969 C C . SER B 1 112 ? 85.175 -50.108 191.316 1.00 19.20 ? 112 SER B C 1 +ATOM 1970 O O . SER B 1 112 ? 85.192 -49.001 191.843 1.00 18.30 ? 112 SER B O 1 +ATOM 1971 C CB . SER B 1 112 ? 85.110 -52.017 192.923 1.00 21.88 ? 112 SER B CB 1 +ATOM 1972 O OG . SER B 1 112 ? 83.842 -52.315 192.378 1.00 24.14 ? 112 SER B OG 1 +ATOM 1973 N N . ALA B 1 113 ? 84.450 -50.372 190.237 1.00 21.78 ? 113 ALA B N 1 +ATOM 1974 C CA . ALA B 1 113 ? 83.680 -49.310 189.613 1.00 18.17 ? 113 ALA B CA 1 +ATOM 1975 C C . ALA B 1 113 ? 82.424 -48.995 190.417 1.00 23.20 ? 113 ALA B C 1 +ATOM 1976 O O . ALA B 1 113 ? 81.672 -48.064 190.086 1.00 28.24 ? 113 ALA B O 1 +ATOM 1977 C CB . ALA B 1 113 ? 83.334 -49.655 188.162 1.00 15.17 ? 113 ALA B CB 1 +ATOM 1978 N N . THR B 1 114 ? 82.171 -49.775 191.466 1.00 20.67 ? 114 THR B N 1 +ATOM 1979 C CA . THR B 1 114 ? 81.006 -49.514 192.288 1.00 29.82 ? 114 THR B CA 1 +ATOM 1980 C C . THR B 1 114 ? 81.375 -48.731 193.531 1.00 32.30 ? 114 THR B C 1 +ATOM 1981 O O . THR B 1 114 ? 80.491 -48.411 194.330 1.00 38.10 ? 114 THR B O 1 +ATOM 1982 C CB . THR B 1 114 ? 80.325 -50.813 192.744 1.00 36.59 ? 114 THR B CB 1 +ATOM 1983 O OG1 . THR B 1 114 ? 79.572 -50.571 193.945 1.00 48.62 ? 114 THR B OG1 1 +ATOM 1984 C CG2 . THR B 1 114 ? 81.367 -51.877 193.027 1.00 49.37 ? 114 THR B CG2 1 +ATOM 1985 N N . VAL B 1 115 ? 82.649 -48.420 193.741 1.00 30.65 ? 115 VAL B N 1 +ATOM 1986 C CA . VAL B 1 115 ? 82.933 -47.661 194.945 1.00 25.84 ? 115 VAL B CA 1 +ATOM 1987 C C . VAL B 1 115 ? 82.243 -46.298 194.857 1.00 31.82 ? 115 VAL B C 1 +ATOM 1988 O O . VAL B 1 115 ? 82.123 -45.716 193.790 1.00 43.03 ? 115 VAL B O 1 +ATOM 1989 C CB . VAL B 1 115 ? 84.458 -47.486 195.265 1.00 20.09 ? 115 VAL B CB 1 +ATOM 1990 C CG1 . VAL B 1 115 ? 85.280 -48.455 194.500 1.00 20.21 ? 115 VAL B CG1 1 +ATOM 1991 C CG2 . VAL B 1 115 ? 84.851 -46.058 195.020 1.00 10.74 ? 115 VAL B CG2 1 +ATOM 1992 N N . ALA B 1 116 ? 81.804 -45.789 195.999 1.00 21.47 ? 116 ALA B N 1 +ATOM 1993 C CA . ALA B 1 116 ? 81.099 -44.520 196.015 1.00 22.70 ? 116 ALA B CA 1 +ATOM 1994 C C . ALA B 1 116 ? 82.026 -43.345 196.242 1.00 18.39 ? 116 ALA B C 1 +ATOM 1995 O O . ALA B 1 116 ? 83.087 -43.488 196.854 1.00 20.85 ? 116 ALA B O 1 +ATOM 1996 C CB . ALA B 1 116 ? 80.065 -44.558 197.089 1.00 7.54 ? 116 ALA B CB 1 +ATOM 1997 N N . GLY B 1 117 ? 81.639 -42.168 195.750 1.00 18.75 ? 117 GLY B N 1 +ATOM 1998 C CA . GLY B 1 117 ? 82.480 -41.008 195.992 1.00 20.59 ? 117 GLY B CA 1 +ATOM 1999 C C . GLY B 1 117 ? 83.188 -40.494 194.757 1.00 25.92 ? 117 GLY B C 1 +ATOM 2000 O O . GLY B 1 117 ? 83.127 -41.080 193.679 1.00 27.87 ? 117 GLY B O 1 +ATOM 2001 N N . SER B 1 118 ? 83.803 -39.320 194.922 1.00 25.52 ? 118 SER B N 1 +ATOM 2002 C CA . SER B 1 118 ? 84.494 -38.666 193.852 1.00 23.04 ? 118 SER B CA 1 +ATOM 2003 C C . SER B 1 118 ? 85.759 -38.058 194.423 1.00 23.96 ? 118 SER B C 1 +ATOM 2004 O O . SER B 1 118 ? 85.895 -37.927 195.645 1.00 26.28 ? 118 SER B O 1 +ATOM 2005 C CB . SER B 1 118 ? 83.596 -37.554 193.322 1.00 19.90 ? 118 SER B CB 1 +ATOM 2006 O OG . SER B 1 118 ? 83.047 -37.843 192.048 1.00 32.70 ? 118 SER B OG 1 +ATOM 2007 N N . ILE B 1 119 ? 86.686 -37.692 193.541 1.00 21.31 ? 119 ILE B N 1 +ATOM 2008 C CA . ILE B 1 119 ? 87.910 -37.029 193.972 1.00 18.91 ? 119 ILE B CA 1 +ATOM 2009 C C . ILE B 1 119 ? 87.769 -35.602 193.456 1.00 21.12 ? 119 ILE B C 1 +ATOM 2010 O O . ILE B 1 119 ? 87.344 -35.383 192.316 1.00 16.54 ? 119 ILE B O 1 +ATOM 2011 C CB . ILE B 1 119 ? 89.183 -37.656 193.368 1.00 16.94 ? 119 ILE B CB 1 +ATOM 2012 C CG1 . ILE B 1 119 ? 90.404 -36.827 193.787 1.00 13.37 ? 119 ILE B CG1 1 +ATOM 2013 C CG2 . ILE B 1 119 ? 89.087 -37.683 191.850 1.00 13.47 ? 119 ILE B CG2 1 +ATOM 2014 C CD1 . ILE B 1 119 ? 91.719 -37.478 193.482 1.00 14.95 ? 119 ILE B CD1 1 +ATOM 2015 N N . GLU B 1 120 ? 88.120 -34.636 194.295 1.00 19.84 ? 120 GLU B N 1 +ATOM 2016 C CA . GLU B 1 120 ? 88.030 -33.237 193.917 1.00 21.84 ? 120 GLU B CA 1 +ATOM 2017 C C . GLU B 1 120 ? 89.413 -32.624 193.995 1.00 26.32 ? 120 GLU B C 1 +ATOM 2018 O O . GLU B 1 120 ? 90.161 -32.876 194.942 1.00 31.15 ? 120 GLU B O 1 +ATOM 2019 C CB . GLU B 1 120 ? 87.075 -32.503 194.853 1.00 21.34 ? 120 GLU B CB 1 +ATOM 2020 C CG . GLU B 1 120 ? 85.639 -32.985 194.770 1.00 28.07 ? 120 GLU B CG 1 +ATOM 2021 C CD . GLU B 1 120 ? 84.807 -32.519 195.946 1.00 31.84 ? 120 GLU B CD 1 +ATOM 2022 O OE1 . GLU B 1 120 ? 85.366 -31.859 196.846 1.00 35.83 ? 120 GLU B OE1 1 +ATOM 2023 O OE2 . GLU B 1 120 ? 83.594 -32.812 195.973 1.00 36.42 ? 120 GLU B OE2 1 +ATOM 2024 N N . MET B 1 121 ? 89.752 -31.824 192.993 1.00 23.58 ? 121 MET B N 1 +ATOM 2025 C CA . MET B 1 121 ? 91.054 -31.193 192.964 1.00 24.02 ? 121 MET B CA 1 +ATOM 2026 C C . MET B 1 121 ? 90.983 -29.766 192.470 1.00 25.77 ? 121 MET B C 1 +ATOM 2027 O O . MET B 1 121 ? 90.174 -29.428 191.605 1.00 26.57 ? 121 MET B O 1 +ATOM 2028 C CB . MET B 1 121 ? 92.005 -31.976 192.058 1.00 26.10 ? 121 MET B CB 1 +ATOM 2029 C CG . MET B 1 121 ? 92.330 -33.382 192.536 1.00 30.75 ? 121 MET B CG 1 +ATOM 2030 S SD . MET B 1 121 ? 93.697 -34.124 191.601 1.00 29.85 ? 121 MET B SD 1 +ATOM 2031 C CE . MET B 1 121 ? 92.903 -34.513 190.064 1.00 26.39 ? 121 MET B CE 1 +ATOM 2032 N N . CYS B 1 122 ? 91.851 -28.932 193.025 1.00 26.55 ? 122 CYS B N 1 +ATOM 2033 C CA . CYS B 1 122 ? 91.943 -27.533 192.639 1.00 27.95 ? 122 CYS B CA 1 +ATOM 2034 C C . CYS B 1 122 ? 93.263 -27.023 193.190 1.00 27.97 ? 122 CYS B C 1 +ATOM 2035 O O . CYS B 1 122 ? 93.887 -27.684 194.022 1.00 24.59 ? 122 CYS B O 1 +ATOM 2036 C CB . CYS B 1 122 ? 90.774 -26.738 193.212 1.00 25.33 ? 122 CYS B CB 1 +ATOM 2037 S SG . CYS B 1 122 ? 90.767 -26.624 194.996 1.00 27.01 ? 122 CYS B SG 1 +ATOM 2038 N N . PHE B 1 123 ? 93.700 -25.863 192.720 1.00 26.20 ? 123 PHE B N 1 +ATOM 2039 C CA . PHE B 1 123 ? 94.959 -25.304 193.189 1.00 23.81 ? 123 PHE B CA 1 +ATOM 2040 C C . PHE B 1 123 ? 94.732 -24.040 194.006 1.00 21.32 ? 123 PHE B C 1 +ATOM 2041 O O . PHE B 1 123 ? 93.857 -23.238 193.691 1.00 24.62 ? 123 PHE B O 1 +ATOM 2042 C CB . PHE B 1 123 ? 95.881 -25.005 191.998 1.00 18.93 ? 123 PHE B CB 1 +ATOM 2043 C CG . PHE B 1 123 ? 96.571 -26.228 191.441 1.00 20.67 ? 123 PHE B CG 1 +ATOM 2044 C CD1 . PHE B 1 123 ? 97.705 -26.755 192.059 1.00 19.33 ? 123 PHE B CD1 1 +ATOM 2045 C CD2 . PHE B 1 123 ? 96.087 -26.859 190.299 1.00 17.10 ? 123 PHE B CD2 1 +ATOM 2046 C CE1 . PHE B 1 123 ? 98.350 -27.902 191.539 1.00 24.19 ? 123 PHE B CE1 1 +ATOM 2047 C CE2 . PHE B 1 123 ? 96.726 -28.004 189.775 1.00 21.14 ? 123 PHE B CE2 1 +ATOM 2048 C CZ . PHE B 1 123 ? 97.858 -28.526 190.396 1.00 10.60 ? 123 PHE B CZ 1 +ATOM 2049 N N . LEU B 1 124 ? 95.511 -23.887 195.073 1.00 19.68 ? 124 LEU B N 1 +ATOM 2050 C CA . LEU B 1 124 ? 95.435 -22.714 195.937 1.00 19.36 ? 124 LEU B CA 1 +ATOM 2051 C C . LEU B 1 124 ? 96.724 -21.917 195.707 1.00 23.51 ? 124 LEU B C 1 +ATOM 2052 O O . LEU B 1 124 ? 97.829 -22.398 196.001 1.00 20.53 ? 124 LEU B O 1 +ATOM 2053 C CB . LEU B 1 124 ? 95.347 -23.138 197.401 1.00 18.52 ? 124 LEU B CB 1 +ATOM 2054 C CG . LEU B 1 124 ? 94.113 -23.902 197.872 1.00 19.86 ? 124 LEU B CG 1 +ATOM 2055 C CD1 . LEU B 1 124 ? 94.379 -24.495 199.256 1.00 18.53 ? 124 LEU B CD1 1 +ATOM 2056 C CD2 . LEU B 1 124 ? 92.920 -22.967 197.915 1.00 19.01 ? 124 LEU B CD2 1 +ATOM 2057 N N . TYR B 1 125 ? 96.583 -20.697 195.193 1.00 23.22 ? 125 TYR B N 1 +ATOM 2058 C CA . TYR B 1 125 ? 97.744 -19.867 194.897 1.00 15.13 ? 125 TYR B CA 1 +ATOM 2059 C C . TYR B 1 125 ? 98.170 -18.894 195.990 1.00 16.89 ? 125 TYR B C 1 +ATOM 2060 O O . TYR B 1 125 ? 99.068 -18.081 195.787 1.00 20.18 ? 125 TYR B O 1 +ATOM 2061 C CB . TYR B 1 125 ? 97.508 -19.135 193.587 1.00 12.34 ? 125 TYR B CB 1 +ATOM 2062 C CG . TYR B 1 125 ? 97.354 -20.100 192.439 1.00 15.89 ? 125 TYR B CG 1 +ATOM 2063 C CD1 . TYR B 1 125 ? 98.473 -20.616 191.790 1.00 20.20 ? 125 TYR B CD1 1 +ATOM 2064 C CD2 . TYR B 1 125 ? 96.096 -20.539 192.032 1.00 18.68 ? 125 TYR B CD2 1 +ATOM 2065 C CE1 . TYR B 1 125 ? 98.347 -21.547 190.768 1.00 19.20 ? 125 TYR B CE1 1 +ATOM 2066 C CE2 . TYR B 1 125 ? 95.957 -21.474 191.009 1.00 20.44 ? 125 TYR B CE2 1 +ATOM 2067 C CZ . TYR B 1 125 ? 97.090 -21.973 190.384 1.00 23.57 ? 125 TYR B CZ 1 +ATOM 2068 O OH . TYR B 1 125 ? 96.973 -22.902 189.381 1.00 28.24 ? 125 TYR B OH 1 +ATOM 2069 N N . ASP B 1 126 ? 97.537 -18.981 197.152 1.00 16.60 ? 126 ASP B N 1 +ATOM 2070 C CA . ASP B 1 126 ? 97.905 -18.126 198.271 1.00 17.15 ? 126 ASP B CA 1 +ATOM 2071 C C . ASP B 1 126 ? 97.882 -18.971 199.539 1.00 20.19 ? 126 ASP B C 1 +ATOM 2072 O O . ASP B 1 126 ? 96.865 -19.573 199.882 1.00 19.01 ? 126 ASP B O 1 +ATOM 2073 C CB . ASP B 1 126 ? 96.940 -16.945 198.407 1.00 19.49 ? 126 ASP B CB 1 +ATOM 2074 C CG . ASP B 1 126 ? 97.308 -16.022 199.560 1.00 21.61 ? 126 ASP B CG 1 +ATOM 2075 O OD1 . ASP B 1 126 ? 98.340 -16.256 200.222 1.00 26.51 ? 126 ASP B OD1 1 +ATOM 2076 O OD2 . ASP B 1 126 ? 96.564 -15.058 199.813 1.00 27.36 ? 126 ASP B OD2 1 +ATOM 2077 N N . TYR B 1 127 ? 99.012 -19.024 200.232 1.00 20.02 ? 127 TYR B N 1 +ATOM 2078 C CA . TYR B 1 127 ? 99.096 -19.812 201.446 1.00 17.70 ? 127 TYR B CA 1 +ATOM 2079 C C . TYR B 1 127 ? 98.092 -19.342 202.481 1.00 19.07 ? 127 TYR B C 1 +ATOM 2080 O O . TYR B 1 127 ? 97.617 -20.129 203.294 1.00 23.86 ? 127 TYR B O 1 +ATOM 2081 C CB . TYR B 1 127 ? 100.500 -19.736 202.023 1.00 16.21 ? 127 TYR B CB 1 +ATOM 2082 C CG . TYR B 1 127 ? 100.799 -20.845 202.996 1.00 20.13 ? 127 TYR B CG 1 +ATOM 2083 C CD1 . TYR B 1 127 ? 100.826 -22.177 202.581 1.00 17.17 ? 127 TYR B CD1 1 +ATOM 2084 C CD2 . TYR B 1 127 ? 101.066 -20.563 204.331 1.00 21.63 ? 127 TYR B CD2 1 +ATOM 2085 C CE1 . TYR B 1 127 ? 101.116 -23.200 203.477 1.00 23.40 ? 127 TYR B CE1 1 +ATOM 2086 C CE2 . TYR B 1 127 ? 101.358 -21.575 205.235 1.00 26.44 ? 127 TYR B CE2 1 +ATOM 2087 C CZ . TYR B 1 127 ? 101.382 -22.891 204.805 1.00 26.59 ? 127 TYR B CZ 1 +ATOM 2088 O OH . TYR B 1 127 ? 101.682 -23.886 205.711 1.00 31.90 ? 127 TYR B OH 1 +ATOM 2089 N N . ALA B 1 128 ? 97.773 -18.055 202.447 1.00 21.55 ? 128 ALA B N 1 +ATOM 2090 C CA . ALA B 1 128 ? 96.822 -17.476 203.383 1.00 19.65 ? 128 ALA B CA 1 +ATOM 2091 C C . ALA B 1 128 ? 95.431 -18.054 203.164 1.00 23.24 ? 128 ALA B C 1 +ATOM 2092 O O . ALA B 1 128 ? 94.633 -18.129 204.098 1.00 26.50 ? 128 ALA B O 1 +ATOM 2093 C CB . ALA B 1 128 ? 96.790 -15.968 203.218 1.00 28.03 ? 128 ALA B CB 1 +ATOM 2094 N N . ASP B 1 129 ? 95.145 -18.465 201.929 1.00 24.33 ? 129 ASP B N 1 +ATOM 2095 C CA . ASP B 1 129 ? 93.842 -19.032 201.595 1.00 20.18 ? 129 ASP B CA 1 +ATOM 2096 C C . ASP B 1 129 ? 93.540 -20.320 202.342 1.00 22.03 ? 129 ASP B C 1 +ATOM 2097 O O . ASP B 1 129 ? 94.379 -21.219 202.443 1.00 20.73 ? 129 ASP B O 1 +ATOM 2098 C CB . ASP B 1 129 ? 93.740 -19.261 200.096 1.00 22.25 ? 129 ASP B CB 1 +ATOM 2099 C CG . ASP B 1 129 ? 93.561 -17.974 199.343 1.00 26.50 ? 129 ASP B CG 1 +ATOM 2100 O OD1 . ASP B 1 129 ? 93.315 -16.963 200.026 1.00 34.28 ? 129 ASP B OD1 1 +ATOM 2101 O OD2 . ASP B 1 129 ? 93.665 -17.964 198.094 1.00 31.23 ? 129 ASP B OD2 1 +ATOM 2102 N N . THR B 1 130 ? 92.322 -20.394 202.861 1.00 22.32 ? 130 THR B N 1 +ATOM 2103 C CA . THR B 1 130 ? 91.865 -21.537 203.637 1.00 22.86 ? 130 THR B CA 1 +ATOM 2104 C C . THR B 1 130 ? 91.656 -22.808 202.834 1.00 23.62 ? 130 THR B C 1 +ATOM 2105 O O . THR B 1 130 ? 91.157 -22.772 201.711 1.00 27.56 ? 130 THR B O 1 +ATOM 2106 C CB . THR B 1 130 ? 90.564 -21.193 204.346 1.00 17.94 ? 130 THR B CB 1 +ATOM 2107 O OG1 . THR B 1 130 ? 90.715 -19.926 204.993 1.00 20.64 ? 130 THR B OG1 1 +ATOM 2108 C CG2 . THR B 1 130 ? 90.223 -22.253 205.376 1.00 20.35 ? 130 THR B CG2 1 +ATOM 2109 N N . ILE B 1 131 ? 92.033 -23.937 203.422 1.00 23.20 ? 131 ILE B N 1 +ATOM 2110 C CA . ILE B 1 131 ? 91.877 -25.219 202.750 1.00 23.23 ? 131 ILE B CA 1 +ATOM 2111 C C . ILE B 1 131 ? 90.403 -25.592 202.654 1.00 25.88 ? 131 ILE B C 1 +ATOM 2112 O O . ILE B 1 131 ? 89.695 -25.625 203.664 1.00 28.40 ? 131 ILE B O 1 +ATOM 2113 C CB . ILE B 1 131 ? 92.620 -26.333 203.503 1.00 22.15 ? 131 ILE B CB 1 +ATOM 2114 C CG1 . ILE B 1 131 ? 94.107 -25.988 203.583 1.00 17.04 ? 131 ILE B CG1 1 +ATOM 2115 C CG2 . ILE B 1 131 ? 92.402 -27.670 202.806 1.00 19.59 ? 131 ILE B CG2 1 +ATOM 2116 C CD1 . ILE B 1 131 ? 94.944 -27.055 204.208 1.00 10.06 ? 131 ILE B CD1 1 +ATOM 2117 N N . PRO B 1 132 ? 89.922 -25.873 201.429 1.00 23.35 ? 132 PRO B N 1 +ATOM 2118 C CA . PRO B 1 132 ? 88.532 -26.248 201.162 1.00 23.04 ? 132 PRO B CA 1 +ATOM 2119 C C . PRO B 1 132 ? 88.058 -27.400 202.038 1.00 25.86 ? 132 PRO B C 1 +ATOM 2120 O O . PRO B 1 132 ? 88.720 -28.433 202.142 1.00 26.79 ? 132 PRO B O 1 +ATOM 2121 C CB . PRO B 1 132 ? 88.540 -26.611 199.684 1.00 24.96 ? 132 PRO B CB 1 +ATOM 2122 C CG . PRO B 1 132 ? 89.668 -25.832 199.122 1.00 23.60 ? 132 PRO B CG 1 +ATOM 2123 C CD . PRO B 1 132 ? 90.717 -25.833 200.192 1.00 24.27 ? 132 PRO B CD 1 +ATOM 2124 N N . ARG B 1 133 ? 86.903 -27.204 202.664 1.00 30.01 ? 133 ARG B N 1 +ATOM 2125 C CA . ARG B 1 133 ? 86.312 -28.190 203.559 1.00 28.28 ? 133 ARG B CA 1 +ATOM 2126 C C . ARG B 1 133 ? 85.074 -28.818 202.929 1.00 28.28 ? 133 ARG B C 1 +ATOM 2127 O O . ARG B 1 133 ? 84.361 -29.583 203.578 1.00 28.61 ? 133 ARG B O 1 +ATOM 2128 C CB . ARG B 1 133 ? 85.935 -27.514 204.876 1.00 30.10 ? 133 ARG B CB 1 +ATOM 2129 C CG . ARG B 1 133 ? 85.848 -25.987 204.765 1.00 52.28 ? 133 ARG B CG 1 +ATOM 2130 C CD . ARG B 1 133 ? 86.433 -25.270 205.992 1.00 73.90 ? 133 ARG B CD 1 +ATOM 2131 N NE . ARG B 1 133 ? 87.888 -25.423 206.109 1.00 87.55 ? 133 ARG B NE 1 +ATOM 2132 C CZ . ARG B 1 133 ? 88.561 -25.452 207.262 1.00 83.98 ? 133 ARG B CZ 1 +ATOM 2133 N NH1 . ARG B 1 133 ? 87.923 -25.331 208.422 1.00 79.74 ? 133 ARG B NH1 1 +ATOM 2134 N NH2 . ARG B 1 133 ? 89.880 -25.605 207.253 1.00 78.41 ? 133 ARG B NH2 1 +ATOM 2135 N N . TYR B 1 134 ? 84.815 -28.491 201.666 1.00 26.06 ? 134 TYR B N 1 +ATOM 2136 C CA . TYR B 1 134 ? 83.661 -29.042 200.978 1.00 28.06 ? 134 TYR B CA 1 +ATOM 2137 C C . TYR B 1 134 ? 83.617 -28.798 199.464 1.00 28.45 ? 134 TYR B C 1 +ATOM 2138 O O . TYR B 1 134 ? 84.305 -27.923 198.935 1.00 32.86 ? 134 TYR B O 1 +ATOM 2139 C CB . TYR B 1 134 ? 82.381 -28.551 201.654 1.00 30.92 ? 134 TYR B CB 1 +ATOM 2140 C CG . TYR B 1 134 ? 81.933 -27.155 201.305 1.00 38.46 ? 134 TYR B CG 1 +ATOM 2141 C CD1 . TYR B 1 134 ? 81.695 -26.787 199.986 1.00 45.36 ? 134 TYR B CD1 1 +ATOM 2142 C CD2 . TYR B 1 134 ? 81.647 -26.228 202.305 1.00 47.75 ? 134 TYR B CD2 1 +ATOM 2143 C CE1 . TYR B 1 134 ? 81.177 -25.538 199.661 1.00 60.65 ? 134 TYR B CE1 1 +ATOM 2144 C CE2 . TYR B 1 134 ? 81.124 -24.968 201.992 1.00 65.37 ? 134 TYR B CE2 1 +ATOM 2145 C CZ . TYR B 1 134 ? 80.889 -24.630 200.659 1.00 67.60 ? 134 TYR B CZ 1 +ATOM 2146 O OH . TYR B 1 134 ? 80.360 -23.400 200.313 1.00 70.38 ? 134 TYR B OH 1 +ATOM 2147 N N . THR B 1 135 ? 82.783 -29.578 198.784 1.00 23.76 ? 135 THR B N 1 +ATOM 2148 C CA . THR B 1 135 ? 82.642 -29.529 197.332 1.00 20.63 ? 135 THR B CA 1 +ATOM 2149 C C . THR B 1 135 ? 82.440 -28.170 196.661 1.00 20.52 ? 135 THR B C 1 +ATOM 2150 O O . THR B 1 135 ? 83.000 -27.911 195.598 1.00 22.15 ? 135 THR B O 1 +ATOM 2151 C CB . THR B 1 135 ? 81.516 -30.463 196.884 1.00 19.15 ? 135 THR B CB 1 +ATOM 2152 O OG1 . THR B 1 135 ? 81.761 -31.779 197.400 1.00 25.38 ? 135 THR B OG1 1 +ATOM 2153 C CG2 . THR B 1 135 ? 81.442 -30.518 195.373 1.00 7.42 ? 135 THR B CG2 1 +ATOM 2154 N N . GLY B 1 136 ? 81.632 -27.304 197.250 1.00 20.62 ? 136 GLY B N 1 +ATOM 2155 C CA . GLY B 1 136 ? 81.426 -26.007 196.636 1.00 20.52 ? 136 GLY B CA 1 +ATOM 2156 C C . GLY B 1 136 ? 82.713 -25.204 196.641 1.00 22.60 ? 136 GLY B C 1 +ATOM 2157 O O . GLY B 1 136 ? 83.122 -24.663 195.608 1.00 21.67 ? 136 GLY B O 1 +ATOM 2158 N N . LYS B 1 137 ? 83.348 -25.134 197.811 1.00 19.23 ? 137 LYS B N 1 +ATOM 2159 C CA . LYS B 1 137 ? 84.598 -24.406 197.986 1.00 15.97 ? 137 LYS B CA 1 +ATOM 2160 C C . LYS B 1 137 ? 85.602 -24.843 196.933 1.00 19.21 ? 137 LYS B C 1 +ATOM 2161 O O . LYS B 1 137 ? 86.373 -24.043 196.406 1.00 20.26 ? 137 LYS B O 1 +ATOM 2162 C CB . LYS B 1 137 ? 85.155 -24.678 199.378 1.00 8.44 ? 137 LYS B CB 1 +ATOM 2163 C CG . LYS B 1 137 ? 84.506 -23.839 200.445 1.00 13.34 ? 137 LYS B CG 1 +ATOM 2164 C CD . LYS B 1 137 ? 84.866 -24.308 201.840 1.00 18.80 ? 137 LYS B CD 1 +ATOM 2165 C CE . LYS B 1 137 ? 83.901 -23.736 202.862 1.00 18.19 ? 137 LYS B CE 1 +ATOM 2166 N NZ . LYS B 1 137 ? 82.933 -22.786 202.234 1.00 22.44 ? 137 LYS B NZ 1 +ATOM 2167 N N . MET B 1 138 ? 85.567 -26.132 196.638 1.00 19.82 ? 138 MET B N 1 +ATOM 2168 C CA . MET B 1 138 ? 86.431 -26.741 195.652 1.00 15.20 ? 138 MET B CA 1 +ATOM 2169 C C . MET B 1 138 ? 85.999 -26.351 194.236 1.00 15.32 ? 138 MET B C 1 +ATOM 2170 O O . MET B 1 138 ? 86.798 -25.897 193.422 1.00 13.97 ? 138 MET B O 1 +ATOM 2171 C CB . MET B 1 138 ? 86.343 -28.254 195.819 1.00 17.76 ? 138 MET B CB 1 +ATOM 2172 C CG . MET B 1 138 ? 87.648 -28.960 195.694 1.00 29.79 ? 138 MET B CG 1 +ATOM 2173 S SD . MET B 1 138 ? 88.555 -28.944 197.222 1.00 25.88 ? 138 MET B SD 1 +ATOM 2174 C CE . MET B 1 138 ? 90.073 -29.655 196.625 1.00 27.48 ? 138 MET B CE 1 +ATOM 2175 N N . SER B 1 139 ? 84.711 -26.524 193.970 1.00 16.75 ? 139 SER B N 1 +ATOM 2176 C CA . SER B 1 139 ? 84.137 -26.234 192.660 1.00 18.08 ? 139 SER B CA 1 +ATOM 2177 C C . SER B 1 139 ? 84.303 -24.759 192.265 1.00 19.21 ? 139 SER B C 1 +ATOM 2178 O O . SER B 1 139 ? 84.306 -24.425 191.088 1.00 18.71 ? 139 SER B O 1 +ATOM 2179 C CB . SER B 1 139 ? 82.645 -26.592 192.666 1.00 16.81 ? 139 SER B CB 1 +ATOM 2180 O OG . SER B 1 139 ? 81.881 -25.580 193.329 1.00 19.17 ? 139 SER B OG 1 +ATOM 2181 N N . ARG B 1 140 ? 84.461 -23.909 193.268 1.00 21.08 ? 140 ARG B N 1 +ATOM 2182 C CA . ARG B 1 140 ? 84.584 -22.480 193.049 1.00 20.52 ? 140 ARG B CA 1 +ATOM 2183 C C . ARG B 1 140 ? 86.003 -21.992 192.801 1.00 23.74 ? 140 ARG B C 1 +ATOM 2184 O O . ARG B 1 140 ? 86.216 -20.886 192.286 1.00 26.72 ? 140 ARG B O 1 +ATOM 2185 C CB . ARG B 1 140 ? 83.963 -21.709 194.224 1.00 21.23 ? 140 ARG B CB 1 +ATOM 2186 C CG . ARG B 1 140 ? 82.490 -21.429 194.090 1.00 24.19 ? 140 ARG B CG 1 +ATOM 2187 C CD . ARG B 1 140 ? 81.895 -21.001 195.408 1.00 27.08 ? 140 ARG B CD 1 +ATOM 2188 N NE . ARG B 1 140 ? 80.563 -21.549 195.628 1.00 36.88 ? 140 ARG B NE 1 +ATOM 2189 C CZ . ARG B 1 140 ? 80.234 -22.310 196.666 1.00 45.37 ? 140 ARG B CZ 1 +ATOM 2190 N NH1 . ARG B 1 140 ? 81.138 -22.620 197.589 1.00 42.00 ? 140 ARG B NH1 1 +ATOM 2191 N NH2 . ARG B 1 140 ? 78.991 -22.752 196.786 1.00 52.78 ? 140 ARG B NH2 1 +ATOM 2192 N N . THR B 1 141 ? 87.005 -22.796 193.179 1.00 21.79 ? 141 THR B N 1 +ATOM 2193 C CA . THR B 1 141 ? 88.388 -22.345 193.003 1.00 25.69 ? 141 THR B CA 1 +ATOM 2194 C C . THR B 1 141 ? 89.027 -22.837 191.717 1.00 27.03 ? 141 THR B C 1 +ATOM 2195 O O . THR B 1 141 ? 88.494 -23.692 191.003 1.00 20.50 ? 141 THR B O 1 +ATOM 2196 C CB . THR B 1 141 ? 89.300 -22.778 194.183 1.00 24.92 ? 141 THR B CB 1 +ATOM 2197 O OG1 . THR B 1 141 ? 89.789 -24.098 193.924 1.00 33.91 ? 141 THR B OG1 1 +ATOM 2198 C CG2 . THR B 1 141 ? 88.530 -22.757 195.477 1.00 21.94 ? 141 THR B CG2 1 +ATOM 2199 N N . ALA B 1 142 ? 90.226 -22.306 191.464 1.00 31.66 ? 142 ALA B N 1 +ATOM 2200 C CA . ALA B 1 142 ? 91.041 -22.581 190.299 1.00 29.51 ? 142 ALA B CA 1 +ATOM 2201 C C . ALA B 1 142 ? 91.442 -24.019 190.049 1.00 32.89 ? 142 ALA B C 1 +ATOM 2202 O O . ALA B 1 142 ? 91.771 -24.749 190.965 1.00 50.29 ? 142 ALA B O 1 +ATOM 2203 C CB . ALA B 1 142 ? 92.306 -21.719 190.363 1.00 42.71 ? 142 ALA B CB 1 +ATOM 2204 N N . GLY B 1 143 ? 91.420 -24.403 188.778 1.00 25.50 ? 143 GLY B N 1 +ATOM 2205 C CA . GLY B 1 143 ? 91.802 -25.742 188.377 1.00 25.30 ? 143 GLY B CA 1 +ATOM 2206 C C . GLY B 1 143 ? 90.864 -26.842 188.824 1.00 27.81 ? 143 GLY B C 1 +ATOM 2207 O O . GLY B 1 143 ? 91.197 -28.025 188.734 1.00 30.59 ? 143 GLY B O 1 +ATOM 2208 N N . PHE B 1 144 ? 89.683 -26.460 189.298 1.00 29.74 ? 144 PHE B N 1 +ATOM 2209 C CA . PHE B 1 144 ? 88.706 -27.430 189.772 1.00 24.76 ? 144 PHE B CA 1 +ATOM 2210 C C . PHE B 1 144 ? 88.516 -28.599 188.829 1.00 25.55 ? 144 PHE B C 1 +ATOM 2211 O O . PHE B 1 144 ? 88.535 -28.460 187.609 1.00 29.10 ? 144 PHE B O 1 +ATOM 2212 C CB . PHE B 1 144 ? 87.344 -26.779 190.001 1.00 23.97 ? 144 PHE B CB 1 +ATOM 2213 C CG . PHE B 1 144 ? 86.294 -27.744 190.489 1.00 22.58 ? 144 PHE B CG 1 +ATOM 2214 C CD1 . PHE B 1 144 ? 86.481 -28.449 191.679 1.00 17.06 ? 144 PHE B CD1 1 +ATOM 2215 C CD2 . PHE B 1 144 ? 85.127 -27.965 189.757 1.00 17.41 ? 144 PHE B CD2 1 +ATOM 2216 C CE1 . PHE B 1 144 ? 85.526 -29.365 192.133 1.00 14.08 ? 144 PHE B CE1 1 +ATOM 2217 C CE2 . PHE B 1 144 ? 84.163 -28.882 190.205 1.00 15.10 ? 144 PHE B CE2 1 +ATOM 2218 C CZ . PHE B 1 144 ? 84.367 -29.579 191.395 1.00 12.94 ? 144 PHE B CZ 1 +ATOM 2219 N N . VAL B 1 145 ? 88.316 -29.760 189.421 1.00 22.90 ? 145 VAL B N 1 +ATOM 2220 C CA . VAL B 1 145 ? 88.094 -30.975 188.668 1.00 20.80 ? 145 VAL B CA 1 +ATOM 2221 C C . VAL B 1 145 ? 87.623 -32.036 189.643 1.00 19.82 ? 145 VAL B C 1 +ATOM 2222 O O . VAL B 1 145 ? 88.202 -32.220 190.716 1.00 18.45 ? 145 VAL B O 1 +ATOM 2223 C CB . VAL B 1 145 ? 89.376 -31.463 187.943 1.00 11.75 ? 145 VAL B CB 1 +ATOM 2224 C CG1 . VAL B 1 145 ? 90.394 -31.953 188.939 1.00 15.05 ? 145 VAL B CG1 1 +ATOM 2225 C CG2 . VAL B 1 145 ? 89.026 -32.577 187.019 1.00 21.88 ? 145 VAL B CG2 1 +ATOM 2226 N N . THR B 1 146 ? 86.546 -32.710 189.278 1.00 19.06 ? 146 THR B N 1 +ATOM 2227 C CA . THR B 1 146 ? 86.015 -33.760 190.114 1.00 21.80 ? 146 THR B CA 1 +ATOM 2228 C C . THR B 1 146 ? 85.675 -34.917 189.194 1.00 24.70 ? 146 THR B C 1 +ATOM 2229 O O . THR B 1 146 ? 85.287 -34.710 188.040 1.00 25.93 ? 146 THR B O 1 +ATOM 2230 C CB . THR B 1 146 ? 84.747 -33.308 190.854 1.00 21.99 ? 146 THR B CB 1 +ATOM 2231 O OG1 . THR B 1 146 ? 84.076 -34.456 191.391 1.00 23.00 ? 146 THR B OG1 1 +ATOM 2232 C CG2 . THR B 1 146 ? 83.810 -32.571 189.902 1.00 18.67 ? 146 THR B CG2 1 +ATOM 2233 N N . SER B 1 147 ? 85.847 -36.132 189.695 1.00 22.41 ? 147 SER B N 1 +ATOM 2234 C CA . SER B 1 147 ? 85.550 -37.311 188.905 1.00 24.82 ? 147 SER B CA 1 +ATOM 2235 C C . SER B 1 147 ? 85.351 -38.476 189.855 1.00 23.39 ? 147 SER B C 1 +ATOM 2236 O O . SER B 1 147 ? 85.984 -38.538 190.908 1.00 19.38 ? 147 SER B O 1 +ATOM 2237 C CB . SER B 1 147 ? 86.699 -37.599 187.933 1.00 28.82 ? 147 SER B CB 1 +ATOM 2238 O OG . SER B 1 147 ? 87.203 -38.913 188.102 1.00 36.40 ? 147 SER B OG 1 +ATOM 2239 N N . SER B 1 148 ? 84.456 -39.387 189.491 1.00 23.96 ? 148 SER B N 1 +ATOM 2240 C CA . SER B 1 148 ? 84.185 -40.548 190.324 1.00 22.44 ? 148 SER B CA 1 +ATOM 2241 C C . SER B 1 148 ? 85.501 -41.214 190.674 1.00 21.53 ? 148 SER B C 1 +ATOM 2242 O O . SER B 1 148 ? 86.374 -41.396 189.825 1.00 21.74 ? 148 SER B O 1 +ATOM 2243 C CB . SER B 1 148 ? 83.270 -41.523 189.595 1.00 23.34 ? 148 SER B CB 1 +ATOM 2244 O OG . SER B 1 148 ? 82.084 -40.862 189.188 1.00 30.48 ? 148 SER B OG 1 +ATOM 2245 N N . VAL B 1 149 ? 85.633 -41.558 191.945 1.00 18.73 ? 149 VAL B N 1 +ATOM 2246 C CA . VAL B 1 149 ? 86.832 -42.177 192.471 1.00 17.59 ? 149 VAL B CA 1 +ATOM 2247 C C . VAL B 1 149 ? 87.384 -43.370 191.671 1.00 17.69 ? 149 VAL B C 1 +ATOM 2248 O O . VAL B 1 149 ? 88.594 -43.588 191.629 1.00 17.25 ? 149 VAL B O 1 +ATOM 2249 C CB . VAL B 1 149 ? 86.580 -42.571 193.935 1.00 13.41 ? 149 VAL B CB 1 +ATOM 2250 C CG1 . VAL B 1 149 ? 86.906 -44.013 194.163 1.00 18.91 ? 149 VAL B CG1 1 +ATOM 2251 C CG2 . VAL B 1 149 ? 87.415 -41.689 194.835 1.00 20.39 ? 149 VAL B CG2 1 +ATOM 2252 N N . TRP B 1 150 ? 86.499 -44.126 191.030 1.00 19.62 ? 150 TRP B N 1 +ATOM 2253 C CA . TRP B 1 150 ? 86.883 -45.302 190.246 1.00 18.54 ? 150 TRP B CA 1 +ATOM 2254 C C . TRP B 1 150 ? 87.303 -44.986 188.807 1.00 18.20 ? 150 TRP B C 1 +ATOM 2255 O O . TRP B 1 150 ? 87.885 -45.825 188.124 1.00 21.18 ? 150 TRP B O 1 +ATOM 2256 C CB . TRP B 1 150 ? 85.710 -46.286 190.202 1.00 16.43 ? 150 TRP B CB 1 +ATOM 2257 C CG . TRP B 1 150 ? 84.470 -45.696 189.581 1.00 11.25 ? 150 TRP B CG 1 +ATOM 2258 C CD1 . TRP B 1 150 ? 83.391 -45.190 190.241 1.00 16.57 ? 150 TRP B CD1 1 +ATOM 2259 C CD2 . TRP B 1 150 ? 84.194 -45.536 188.184 1.00 12.83 ? 150 TRP B CD2 1 +ATOM 2260 N NE1 . TRP B 1 150 ? 82.458 -44.724 189.346 1.00 15.84 ? 150 TRP B NE1 1 +ATOM 2261 C CE2 . TRP B 1 150 ? 82.925 -44.924 188.076 1.00 12.42 ? 150 TRP B CE2 1 +ATOM 2262 C CE3 . TRP B 1 150 ? 84.894 -45.850 187.013 1.00 15.58 ? 150 TRP B CE3 1 +ATOM 2263 C CZ2 . TRP B 1 150 ? 82.342 -44.617 186.844 1.00 13.02 ? 150 TRP B CZ2 1 +ATOM 2264 C CZ3 . TRP B 1 150 ? 84.311 -45.543 185.783 1.00 15.31 ? 150 TRP B CZ3 1 +ATOM 2265 C CH2 . TRP B 1 150 ? 83.048 -44.933 185.712 1.00 11.52 ? 150 TRP B CH2 1 +ATOM 2266 N N . TYR B 1 151 ? 86.995 -43.781 188.347 1.00 18.05 ? 151 TYR B N 1 +ATOM 2267 C CA . TYR B 1 151 ? 87.311 -43.378 186.985 1.00 18.77 ? 151 TYR B CA 1 +ATOM 2268 C C . TYR B 1 151 ? 88.696 -42.759 186.849 1.00 22.12 ? 151 TYR B C 1 +ATOM 2269 O O . TYR B 1 151 ? 89.179 -42.107 187.775 1.00 27.27 ? 151 TYR B O 1 +ATOM 2270 C CB . TYR B 1 151 ? 86.263 -42.375 186.501 1.00 15.50 ? 151 TYR B CB 1 +ATOM 2271 C CG . TYR B 1 151 ? 86.526 -41.860 185.113 1.00 19.20 ? 151 TYR B CG 1 +ATOM 2272 C CD1 . TYR B 1 151 ? 86.042 -42.540 184.001 1.00 22.03 ? 151 TYR B CD1 1 +ATOM 2273 C CD2 . TYR B 1 151 ? 87.301 -40.720 184.904 1.00 23.39 ? 151 TYR B CD2 1 +ATOM 2274 C CE1 . TYR B 1 151 ? 86.325 -42.107 182.715 1.00 23.72 ? 151 TYR B CE1 1 +ATOM 2275 C CE2 . TYR B 1 151 ? 87.591 -40.279 183.616 1.00 25.50 ? 151 TYR B CE2 1 +ATOM 2276 C CZ . TYR B 1 151 ? 87.099 -40.983 182.532 1.00 24.75 ? 151 TYR B CZ 1 +ATOM 2277 O OH . TYR B 1 151 ? 87.389 -40.585 181.260 1.00 32.79 ? 151 TYR B OH 1 +ATOM 2278 N N . GLY B 1 152 ? 89.334 -42.958 185.697 1.00 22.05 ? 152 GLY B N 1 +ATOM 2279 C CA . GLY B 1 152 ? 90.645 -42.369 185.488 1.00 22.12 ? 152 GLY B CA 1 +ATOM 2280 C C . GLY B 1 152 ? 91.717 -43.165 184.762 1.00 24.41 ? 152 GLY B C 1 +ATOM 2281 O O . GLY B 1 152 ? 92.569 -42.573 184.106 1.00 27.92 ? 152 GLY B O 1 +ATOM 2282 N N . ALA B 1 153 ? 91.688 -44.491 184.872 1.00 24.45 ? 153 ALA B N 1 +ATOM 2283 C CA . ALA B 1 153 ? 92.690 -45.346 184.233 1.00 21.60 ? 153 ALA B CA 1 +ATOM 2284 C C . ALA B 1 153 ? 93.182 -44.862 182.869 1.00 22.37 ? 153 ALA B C 1 +ATOM 2285 O O . ALA B 1 153 ? 94.361 -45.003 182.553 1.00 24.68 ? 153 ALA B O 1 +ATOM 2286 C CB . ALA B 1 153 ? 92.160 -46.763 184.116 1.00 20.91 ? 153 ALA B CB 1 +ATOM 2287 N N . GLU B 1 154 ? 92.294 -44.292 182.060 1.00 21.49 ? 154 GLU B N 1 +ATOM 2288 C CA . GLU B 1 154 ? 92.682 -43.796 180.738 1.00 24.24 ? 154 GLU B CA 1 +ATOM 2289 C C . GLU B 1 154 ? 93.826 -42.790 180.836 1.00 24.13 ? 154 GLU B C 1 +ATOM 2290 O O . GLU B 1 154 ? 94.480 -42.486 179.844 1.00 25.61 ? 154 GLU B O 1 +ATOM 2291 C CB . GLU B 1 154 ? 91.493 -43.123 180.038 1.00 34.59 ? 154 GLU B CB 1 +ATOM 2292 C CG . GLU B 1 154 ? 90.232 -43.980 179.927 1.00 55.39 ? 154 GLU B CG 1 +ATOM 2293 C CD . GLU B 1 154 ? 89.443 -44.069 181.237 1.00 64.76 ? 154 GLU B CD 1 +ATOM 2294 O OE1 . GLU B 1 154 ? 89.773 -43.340 182.202 1.00 65.26 ? 154 GLU B OE1 1 +ATOM 2295 O OE2 . GLU B 1 154 ? 88.487 -44.875 181.301 1.00 69.73 ? 154 GLU B OE2 1 +ATOM 2296 N N . GLY B 1 155 ? 94.066 -42.277 182.036 1.00 23.67 ? 155 GLY B N 1 +ATOM 2297 C CA . GLY B 1 155 ? 95.120 -41.301 182.223 1.00 22.38 ? 155 GLY B CA 1 +ATOM 2298 C C . GLY B 1 155 ? 96.530 -41.851 182.190 1.00 26.48 ? 155 GLY B C 1 +ATOM 2299 O O . GLY B 1 155 ? 97.487 -41.083 182.161 1.00 30.19 ? 155 GLY B O 1 +ATOM 2300 N N . CYS B 1 156 ? 96.679 -43.170 182.195 1.00 28.62 ? 156 CYS B N 1 +ATOM 2301 C CA . CYS B 1 156 ? 98.010 -43.767 182.165 1.00 31.24 ? 156 CYS B CA 1 +ATOM 2302 C C . CYS B 1 156 ? 98.739 -43.371 180.889 1.00 31.13 ? 156 CYS B C 1 +ATOM 2303 O O . CYS B 1 156 ? 99.968 -43.441 180.812 1.00 35.93 ? 156 CYS B O 1 +ATOM 2304 C CB . CYS B 1 156 ? 97.917 -45.290 182.242 1.00 28.89 ? 156 CYS B CB 1 +ATOM 2305 S SG . CYS B 1 156 ? 97.007 -46.019 180.879 1.00 28.62 ? 156 CYS B SG 1 +ATOM 2306 N N . HIS B 1 157 ? 97.982 -42.961 179.880 1.00 29.31 ? 157 HIS B N 1 +ATOM 2307 C CA . HIS B 1 157 ? 98.593 -42.555 178.631 1.00 31.12 ? 157 HIS B CA 1 +ATOM 2308 C C . HIS B 1 157 ? 99.268 -41.210 178.810 1.00 33.26 ? 157 HIS B C 1 +ATOM 2309 O O . HIS B 1 157 ? 100.180 -40.866 178.072 1.00 36.72 ? 157 HIS B O 1 +ATOM 2310 C CB . HIS B 1 157 ? 97.543 -42.484 177.537 1.00 29.54 ? 157 HIS B CB 1 +ATOM 2311 C CG . HIS B 1 157 ? 96.908 -43.807 177.248 1.00 38.06 ? 157 HIS B CG 1 +ATOM 2312 N ND1 . HIS B 1 157 ? 95.688 -44.163 177.747 1.00 42.66 ? 157 HIS B ND1 1 +ATOM 2313 C CD2 . HIS B 1 157 ? 97.397 -44.886 176.585 1.00 39.43 ? 157 HIS B CD2 1 +ATOM 2314 C CE1 . HIS B 1 157 ? 95.434 -45.422 177.413 1.00 41.12 ? 157 HIS B CE1 1 +ATOM 2315 N NE2 . HIS B 1 157 ? 96.443 -45.880 176.715 1.00 44.76 ? 157 HIS B NE2 1 +ATOM 2316 N N . LEU B 1 158 ? 98.821 -40.444 179.794 1.00 35.24 ? 158 LEU B N 1 +ATOM 2317 C CA . LEU B 1 158 ? 99.439 -39.160 180.039 1.00 31.97 ? 158 LEU B CA 1 +ATOM 2318 C C . LEU B 1 158 ? 100.833 -39.380 180.556 1.00 33.32 ? 158 LEU B C 1 +ATOM 2319 O O . LEU B 1 158 ? 101.759 -38.654 180.201 1.00 39.51 ? 158 LEU B O 1 +ATOM 2320 C CB . LEU B 1 158 ? 98.670 -38.370 181.080 1.00 28.42 ? 158 LEU B CB 1 +ATOM 2321 C CG . LEU B 1 158 ? 97.923 -37.161 180.545 1.00 24.02 ? 158 LEU B CG 1 +ATOM 2322 C CD1 . LEU B 1 158 ? 97.494 -36.298 181.702 1.00 22.29 ? 158 LEU B CD1 1 +ATOM 2323 C CD2 . LEU B 1 158 ? 98.815 -36.389 179.599 1.00 33.74 ? 158 LEU B CD2 1 +ATOM 2324 N N . LEU B 1 159 ? 100.975 -40.375 181.425 1.00 33.54 ? 159 LEU B N 1 +ATOM 2325 C CA . LEU B 1 159 ? 102.273 -40.697 182.006 1.00 36.37 ? 159 LEU B CA 1 +ATOM 2326 C C . LEU B 1 159 ? 103.276 -40.963 180.901 1.00 41.26 ? 159 LEU B C 1 +ATOM 2327 O O . LEU B 1 159 ? 104.241 -40.232 180.734 1.00 45.10 ? 159 LEU B O 1 +ATOM 2328 C CB . LEU B 1 159 ? 102.171 -41.943 182.868 1.00 33.37 ? 159 LEU B CB 1 +ATOM 2329 C CG . LEU B 1 159 ? 101.308 -41.853 184.124 1.00 30.07 ? 159 LEU B CG 1 +ATOM 2330 C CD1 . LEU B 1 159 ? 101.361 -43.202 184.797 1.00 32.97 ? 159 LEU B CD1 1 +ATOM 2331 C CD2 . LEU B 1 159 ? 101.801 -40.752 185.061 1.00 27.60 ? 159 LEU B CD2 1 +ATOM 2332 N N . SER B 1 160 ? 103.042 -42.037 180.159 1.00 48.15 ? 160 SER B N 1 +ATOM 2333 C CA . SER B 1 160 ? 103.920 -42.415 179.064 1.00 49.71 ? 160 SER B CA 1 +ATOM 2334 C C . SER B 1 160 ? 103.433 -41.670 177.838 1.00 47.47 ? 160 SER B C 1 +ATOM 2335 O O . SER B 1 160 ? 102.376 -42.007 177.313 1.00 54.46 ? 160 SER B O 1 +ATOM 2336 C CB . SER B 1 160 ? 103.824 -43.931 178.828 1.00 54.69 ? 160 SER B CB 1 +ATOM 2337 O OG . SER B 1 160 ? 102.468 -44.371 178.800 1.00 55.67 ? 160 SER B OG 1 +ATOM 2338 N N . GLY B 1 161 ? 104.166 -40.660 177.376 1.00 43.76 ? 161 GLY B N 1 +ATOM 2339 C CA . GLY B 1 161 ? 103.702 -39.939 176.197 1.00 47.98 ? 161 GLY B CA 1 +ATOM 2340 C C . GLY B 1 161 ? 102.702 -38.876 176.589 1.00 48.62 ? 161 GLY B C 1 +ATOM 2341 O O . GLY B 1 161 ? 103.090 -37.890 177.203 1.00 55.54 ? 161 GLY B O 1 +ATOM 2342 N N . GLY B 1 162 ? 101.428 -39.040 176.251 1.00 42.47 ? 162 GLY B N 1 +ATOM 2343 C CA . GLY B 1 162 ? 100.488 -38.025 176.679 1.00 45.49 ? 162 GLY B CA 1 +ATOM 2344 C C . GLY B 1 162 ? 99.413 -37.728 175.685 1.00 45.57 ? 162 GLY B C 1 +ATOM 2345 O O . GLY B 1 162 ? 99.676 -37.152 174.647 1.00 42.20 ? 162 GLY B O 1 +ATOM 2346 N N . SER B 1 163 ? 98.194 -38.110 175.996 1.00 49.40 ? 163 SER B N 1 +ATOM 2347 C CA . SER B 1 163 ? 97.116 -37.838 175.086 1.00 49.48 ? 163 SER B CA 1 +ATOM 2348 C C . SER B 1 163 ? 95.910 -37.596 175.965 1.00 52.50 ? 163 SER B C 1 +ATOM 2349 O O . SER B 1 163 ? 94.834 -38.105 175.705 1.00 52.20 ? 163 SER B O 1 +ATOM 2350 C CB . SER B 1 163 ? 96.910 -39.036 174.172 1.00 47.86 ? 163 SER B CB 1 +ATOM 2351 O OG . SER B 1 163 ? 96.022 -38.715 173.116 1.00 54.96 ? 163 SER B OG 1 +ATOM 2352 N N . ALA B 1 164 ? 96.109 -36.798 177.008 1.00 53.93 ? 164 ALA B N 1 +ATOM 2353 C CA . ALA B 1 164 ? 95.064 -36.468 177.970 1.00 53.95 ? 164 ALA B CA 1 +ATOM 2354 C C . ALA B 1 164 ? 93.669 -36.403 177.379 1.00 57.25 ? 164 ALA B C 1 +ATOM 2355 O O . ALA B 1 164 ? 93.253 -35.352 176.933 1.00 59.49 ? 164 ALA B O 1 +ATOM 2356 C CB . ALA B 1 164 ? 95.373 -35.137 178.651 1.00 39.89 ? 164 ALA B CB 1 +ATOM 2357 N N . ARG B 1 165 ? 92.943 -37.501 177.348 1.00 60.16 ? 165 ARG B N 1 +ATOM 2358 C CA . ARG B 1 165 ? 91.592 -37.444 176.846 1.00 61.77 ? 165 ARG B CA 1 +ATOM 2359 C C . ARG B 1 165 ? 90.976 -38.395 177.836 1.00 58.72 ? 165 ARG B C 1 +ATOM 2360 O O . ARG B 1 165 ? 91.344 -39.575 177.887 1.00 54.10 ? 165 ARG B O 1 +ATOM 2361 C CB . ARG B 1 165 ? 91.524 -38.004 175.415 1.00 66.02 ? 165 ARG B CB 1 +ATOM 2362 C CG . ARG B 1 165 ? 91.749 -36.932 174.372 1.00 79.58 ? 165 ARG B CG 1 +ATOM 2363 C CD . ARG B 1 165 ? 91.145 -37.269 173.037 1.00 86.98 ? 165 ARG B CD 1 +ATOM 2364 N NE . ARG B 1 165 ? 91.508 -36.222 172.078 1.00 98.37 ? 165 ARG B NE 1 +ATOM 2365 C CZ . ARG B 1 165 ? 91.336 -36.288 170.759 1.00 98.28 ? 165 ARG B CZ 1 +ATOM 2366 N NH1 . ARG B 1 165 ? 90.788 -37.365 170.199 1.00 99.31 ? 165 ARG B NH1 1 +ATOM 2367 N NH2 . ARG B 1 165 ? 91.726 -35.267 169.998 1.00 93.71 ? 165 ARG B NH2 1 +ATOM 2368 N N . ASN B 1 166 ? 90.060 -37.874 178.640 1.00 57.60 ? 166 ASN B N 1 +ATOM 2369 C CA . ASN B 1 166 ? 89.424 -38.710 179.632 1.00 53.11 ? 166 ASN B CA 1 +ATOM 2370 C C . ASN B 1 166 ? 90.467 -39.092 180.646 1.00 47.07 ? 166 ASN B C 1 +ATOM 2371 O O . ASN B 1 166 ? 90.518 -40.217 181.138 1.00 47.47 ? 166 ASN B O 1 +ATOM 2372 C CB . ASN B 1 166 ? 88.829 -39.986 179.002 1.00 53.86 ? 166 ASN B CB 1 +ATOM 2373 C CG . ASN B 1 166 ? 88.426 -39.803 177.555 1.00 52.74 ? 166 ASN B CG 1 +ATOM 2374 O OD1 . ASN B 1 166 ? 87.691 -38.881 177.203 1.00 55.68 ? 166 ASN B OD1 1 +ATOM 2375 N ND2 . ASN B 1 166 ? 88.913 -40.706 176.696 1.00 49.07 ? 166 ASN B ND2 1 +ATOM 2376 N N . ALA B 1 167 ? 91.297 -38.103 180.936 1.00 40.45 ? 167 ALA B N 1 +ATOM 2377 C CA . ALA B 1 167 ? 92.369 -38.203 181.916 1.00 35.08 ? 167 ALA B CA 1 +ATOM 2378 C C . ALA B 1 167 ? 91.852 -37.336 183.055 1.00 33.26 ? 167 ALA B C 1 +ATOM 2379 O O . ALA B 1 167 ? 91.085 -36.407 182.820 1.00 41.26 ? 167 ALA B O 1 +ATOM 2380 C CB . ALA B 1 167 ? 93.613 -37.607 181.345 1.00 31.39 ? 167 ALA B CB 1 +ATOM 2381 N N . VAL B 1 168 ? 92.221 -37.619 184.288 1.00 22.46 ? 168 VAL B N 1 +ATOM 2382 C CA . VAL B 1 168 ? 91.697 -36.782 185.355 1.00 22.58 ? 168 VAL B CA 1 +ATOM 2383 C C . VAL B 1 168 ? 92.906 -35.971 185.849 1.00 24.39 ? 168 VAL B C 1 +ATOM 2384 O O . VAL B 1 168 ? 93.656 -36.415 186.716 1.00 16.47 ? 168 VAL B O 1 +ATOM 2385 C CB . VAL B 1 168 ? 91.063 -37.692 186.441 1.00 16.16 ? 168 VAL B CB 1 +ATOM 2386 C CG1 . VAL B 1 168 ? 90.900 -36.949 187.752 1.00 7.25 ? 168 VAL B CG1 1 +ATOM 2387 C CG2 . VAL B 1 168 ? 89.718 -38.212 185.927 1.00 15.27 ? 168 VAL B CG2 1 +ATOM 2388 N N . VAL B 1 169 ? 93.126 -34.795 185.260 1.00 25.45 ? 169 VAL B N 1 +ATOM 2389 C CA . VAL B 1 169 ? 94.278 -33.994 185.642 1.00 21.27 ? 169 VAL B CA 1 +ATOM 2390 C C . VAL B 1 169 ? 93.912 -32.678 186.286 1.00 24.78 ? 169 VAL B C 1 +ATOM 2391 O O . VAL B 1 169 ? 92.842 -32.126 186.034 1.00 25.01 ? 169 VAL B O 1 +ATOM 2392 C CB . VAL B 1 169 ? 95.191 -33.662 184.431 1.00 18.75 ? 169 VAL B CB 1 +ATOM 2393 C CG1 . VAL B 1 169 ? 96.617 -33.501 184.892 1.00 26.00 ? 169 VAL B CG1 1 +ATOM 2394 C CG2 . VAL B 1 169 ? 95.089 -34.707 183.363 1.00 19.01 ? 169 VAL B CG2 1 +ATOM 2395 N N . ALA B 1 170 ? 94.805 -32.186 187.137 1.00 24.90 ? 170 ALA B N 1 +ATOM 2396 C CA . ALA B 1 170 ? 94.605 -30.891 187.774 1.00 24.79 ? 170 ALA B CA 1 +ATOM 2397 C C . ALA B 1 170 ? 95.850 -30.093 187.391 1.00 25.31 ? 170 ALA B C 1 +ATOM 2398 O O . ALA B 1 170 ? 96.939 -30.325 187.919 1.00 29.82 ? 170 ALA B O 1 +ATOM 2399 C CB . ALA B 1 170 ? 94.498 -31.056 189.283 1.00 22.51 ? 170 ALA B CB 1 +ATOM 2400 N N . SER B 1 171 ? 95.687 -29.179 186.441 1.00 23.25 ? 171 SER B N 1 +ATOM 2401 C CA . SER B 1 171 ? 96.793 -28.357 185.959 1.00 22.19 ? 171 SER B CA 1 +ATOM 2402 C C . SER B 1 171 ? 96.986 -27.086 186.764 1.00 24.25 ? 171 SER B C 1 +ATOM 2403 O O . SER B 1 171 ? 96.021 -26.402 187.107 1.00 27.51 ? 171 SER B O 1 +ATOM 2404 C CB . SER B 1 171 ? 96.568 -27.981 184.502 1.00 19.53 ? 171 SER B CB 1 +ATOM 2405 O OG . SER B 1 171 ? 96.991 -29.025 183.657 1.00 33.33 ? 171 SER B OG 1 +ATOM 2406 N N . MET B 1 172 ? 98.241 -26.776 187.062 1.00 21.10 ? 172 MET B N 1 +ATOM 2407 C CA . MET B 1 172 ? 98.567 -25.587 187.825 1.00 21.87 ? 172 MET B CA 1 +ATOM 2408 C C . MET B 1 172 ? 98.875 -24.437 186.879 1.00 26.70 ? 172 MET B C 1 +ATOM 2409 O O . MET B 1 172 ? 99.432 -24.647 185.804 1.00 28.88 ? 172 MET B O 1 +ATOM 2410 C CB . MET B 1 172 ? 99.779 -25.845 188.715 1.00 21.58 ? 172 MET B CB 1 +ATOM 2411 C CG . MET B 1 172 ? 100.268 -24.608 189.445 1.00 26.26 ? 172 MET B CG 1 +ATOM 2412 S SD . MET B 1 172 ? 101.784 -24.891 190.365 1.00 35.05 ? 172 MET B SD 1 +ATOM 2413 C CE . MET B 1 172 ? 102.936 -24.017 189.347 1.00 27.20 ? 172 MET B CE 1 +ATOM 2414 N N . ASP B 1 173 ? 98.508 -23.223 187.283 1.00 26.29 ? 173 ASP B N 1 +ATOM 2415 C CA . ASP B 1 173 ? 98.764 -22.035 186.480 1.00 28.83 ? 173 ASP B CA 1 +ATOM 2416 C C . ASP B 1 173 ? 100.246 -21.693 186.594 1.00 33.16 ? 173 ASP B C 1 +ATOM 2417 O O . ASP B 1 173 ? 100.687 -21.143 187.599 1.00 37.66 ? 173 ASP B O 1 +ATOM 2418 C CB . ASP B 1 173 ? 97.926 -20.869 186.993 1.00 30.08 ? 173 ASP B CB 1 +ATOM 2419 C CG . ASP B 1 173 ? 97.861 -19.726 186.006 1.00 39.60 ? 173 ASP B CG 1 +ATOM 2420 O OD1 . ASP B 1 173 ? 98.320 -19.906 184.857 1.00 43.36 ? 173 ASP B OD1 1 +ATOM 2421 O OD2 . ASP B 1 173 ? 97.351 -18.647 186.379 1.00 43.64 ? 173 ASP B OD2 1 +ATOM 2422 N N . CYS B 1 174 ? 101.014 -22.024 185.563 1.00 33.35 ? 174 CYS B N 1 +ATOM 2423 C CA . CYS B 1 174 ? 102.446 -21.768 185.571 1.00 32.49 ? 174 CYS B CA 1 +ATOM 2424 C C . CYS B 1 174 ? 102.831 -20.520 184.817 1.00 37.94 ? 174 CYS B C 1 +ATOM 2425 O O . CYS B 1 174 ? 103.832 -19.885 185.136 1.00 43.87 ? 174 CYS B O 1 +ATOM 2426 C CB . CYS B 1 174 ? 103.187 -22.952 184.982 1.00 29.35 ? 174 CYS B CB 1 +ATOM 2427 S SG . CYS B 1 174 ? 103.163 -24.340 186.067 1.00 29.30 ? 174 CYS B SG 1 +ATOM 2428 N N . SER B 1 175 ? 102.058 -20.176 183.797 1.00 41.77 ? 175 SER B N 1 +ATOM 2429 C CA . SER B 1 175 ? 102.353 -18.973 183.043 1.00 44.90 ? 175 SER B CA 1 +ATOM 2430 C C . SER B 1 175 ? 102.414 -17.870 184.083 1.00 49.87 ? 175 SER B C 1 +ATOM 2431 O O . SER B 1 175 ? 101.653 -17.879 185.052 1.00 56.56 ? 175 SER B O 1 +ATOM 2432 C CB . SER B 1 175 ? 101.231 -18.675 182.055 1.00 45.94 ? 175 SER B CB 1 +ATOM 2433 O OG . SER B 1 175 ? 100.092 -18.179 182.737 1.00 46.33 ? 175 SER B OG 1 +ATOM 2434 N N . ARG B 1 176 ? 103.325 -16.928 183.900 1.00 48.88 ? 176 ARG B N 1 +ATOM 2435 C CA . ARG B 1 176 ? 103.450 -15.825 184.842 1.00 51.51 ? 176 ARG B CA 1 +ATOM 2436 C C . ARG B 1 176 ? 103.912 -16.254 186.248 1.00 44.85 ? 176 ARG B C 1 +ATOM 2437 O O . ARG B 1 176 ? 103.778 -15.498 187.208 1.00 44.44 ? 176 ARG B O 1 +ATOM 2438 C CB . ARG B 1 176 ? 102.129 -15.027 184.913 1.00 53.81 ? 176 ARG B CB 1 +ATOM 2439 C CG . ARG B 1 176 ? 101.548 -14.628 183.537 1.00 59.11 ? 176 ARG B CG 1 +ATOM 2440 C CD . ARG B 1 176 ? 101.720 -13.134 183.197 1.00 64.23 ? 176 ARG B CD 1 +ATOM 2441 N NE . ARG B 1 176 ? 100.517 -12.551 182.579 1.00 65.31 ? 176 ARG B NE 1 +ATOM 2442 C CZ . ARG B 1 176 ? 100.394 -11.277 182.196 1.00 59.57 ? 176 ARG B CZ 1 +ATOM 2443 N NH1 . ARG B 1 176 ? 101.398 -10.421 182.364 1.00 50.92 ? 176 ARG B NH1 1 +ATOM 2444 N NH2 . ARG B 1 176 ? 99.260 -10.850 181.653 1.00 44.31 ? 176 ARG B NH2 1 +ATOM 2445 N N . VAL B 1 177 ? 104.436 -17.472 186.374 1.00 40.90 ? 177 VAL B N 1 +ATOM 2446 C CA . VAL B 1 177 ? 104.992 -17.923 187.655 1.00 39.41 ? 177 VAL B CA 1 +ATOM 2447 C C . VAL B 1 177 ? 106.483 -17.666 187.436 1.00 39.66 ? 177 VAL B C 1 +ATOM 2448 O O . VAL B 1 177 ? 107.076 -18.180 186.484 1.00 40.23 ? 177 VAL B O 1 +ATOM 2449 C CB . VAL B 1 177 ? 104.782 -19.442 187.930 1.00 39.30 ? 177 VAL B CB 1 +ATOM 2450 C CG1 . VAL B 1 177 ? 105.774 -19.923 188.989 1.00 30.42 ? 177 VAL B CG1 1 +ATOM 2451 C CG2 . VAL B 1 177 ? 103.366 -19.697 188.420 1.00 42.72 ? 177 VAL B CG2 1 +ATOM 2452 N N . GLY B 1 178 ? 107.089 -16.866 188.302 1.00 35.89 ? 178 GLY B N 1 +ATOM 2453 C CA . GLY B 1 178 ? 108.488 -16.543 188.110 1.00 34.06 ? 178 GLY B CA 1 +ATOM 2454 C C . GLY B 1 178 ? 109.500 -17.460 188.753 1.00 34.71 ? 178 GLY B C 1 +ATOM 2455 O O . GLY B 1 178 ? 109.162 -18.492 189.341 1.00 36.30 ? 178 GLY B O 1 +ATOM 2456 N N . TRP B 1 179 ? 110.761 -17.065 188.634 1.00 30.04 ? 179 TRP B N 1 +ATOM 2457 C CA . TRP B 1 179 ? 111.860 -17.821 189.203 1.00 26.84 ? 179 TRP B CA 1 +ATOM 2458 C C . TRP B 1 179 ? 111.786 -17.825 190.722 1.00 24.01 ? 179 TRP B C 1 +ATOM 2459 O O . TRP B 1 179 ? 111.911 -16.782 191.353 1.00 23.62 ? 179 TRP B O 1 +ATOM 2460 C CB . TRP B 1 179 ? 113.184 -17.216 188.743 1.00 23.79 ? 179 TRP B CB 1 +ATOM 2461 C CG . TRP B 1 179 ? 113.518 -17.604 187.354 1.00 23.57 ? 179 TRP B CG 1 +ATOM 2462 C CD1 . TRP B 1 179 ? 113.297 -16.878 186.222 1.00 26.32 ? 179 TRP B CD1 1 +ATOM 2463 C CD2 . TRP B 1 179 ? 114.068 -18.854 186.929 1.00 25.75 ? 179 TRP B CD2 1 +ATOM 2464 N NE1 . TRP B 1 179 ? 113.672 -17.601 185.112 1.00 30.45 ? 179 TRP B NE1 1 +ATOM 2465 C CE2 . TRP B 1 179 ? 114.149 -18.818 185.519 1.00 24.86 ? 179 TRP B CE2 1 +ATOM 2466 C CE3 . TRP B 1 179 ? 114.500 -20.005 187.606 1.00 22.82 ? 179 TRP B CE3 1 +ATOM 2467 C CZ2 . TRP B 1 179 ? 114.642 -19.887 184.770 1.00 21.89 ? 179 TRP B CZ2 1 +ATOM 2468 C CZ3 . TRP B 1 179 ? 114.989 -21.068 186.865 1.00 21.28 ? 179 TRP B CZ3 1 +ATOM 2469 C CH2 . TRP B 1 179 ? 115.057 -21.001 185.456 1.00 26.05 ? 179 TRP B CH2 1 +ATOM 2470 N N . LYS B 1 180 ? 111.556 -18.997 191.305 1.00 24.40 ? 180 LYS B N 1 +ATOM 2471 C CA . LYS B 1 180 ? 111.491 -19.121 192.757 1.00 23.31 ? 180 LYS B CA 1 +ATOM 2472 C C . LYS B 1 180 ? 112.784 -19.773 193.233 1.00 21.82 ? 180 LYS B C 1 +ATOM 2473 O O . LYS B 1 180 ? 113.519 -20.363 192.445 1.00 27.39 ? 180 LYS B O 1 +ATOM 2474 C CB . LYS B 1 180 ? 110.281 -19.965 193.179 1.00 13.95 ? 180 LYS B CB 1 +ATOM 2475 C CG . LYS B 1 180 ? 108.987 -19.562 192.487 1.00 30.92 ? 180 LYS B CG 1 +ATOM 2476 C CD . LYS B 1 180 ? 108.508 -18.166 192.938 1.00 49.86 ? 180 LYS B CD 1 +ATOM 2477 C CE . LYS B 1 180 ? 107.015 -17.903 192.627 1.00 53.26 ? 180 LYS B CE 1 +ATOM 2478 N NZ . LYS B 1 180 ? 106.128 -17.880 193.848 1.00 44.10 ? 180 LYS B NZ 1 +ATOM 2479 N N . ARG B 1 181 ? 113.073 -19.653 194.519 1.00 20.15 ? 181 ARG B N 1 +ATOM 2480 C CA . ARG B 1 181 ? 114.281 -20.240 195.071 1.00 17.05 ? 181 ARG B CA 1 +ATOM 2481 C C . ARG B 1 181 ? 114.000 -21.662 195.524 1.00 16.34 ? 181 ARG B C 1 +ATOM 2482 O O . ARG B 1 181 ? 113.028 -21.911 196.228 1.00 21.42 ? 181 ARG B O 1 +ATOM 2483 C CB . ARG B 1 181 ? 114.783 -19.402 196.255 1.00 8.21 ? 181 ARG B CB 1 +ATOM 2484 C CG . ARG B 1 181 ? 115.866 -18.407 195.875 1.00 16.17 ? 181 ARG B CG 1 +ATOM 2485 C CD . ARG B 1 181 ? 115.729 -17.092 196.614 1.00 17.26 ? 181 ARG B CD 1 +ATOM 2486 N NE . ARG B 1 181 ? 115.553 -15.949 195.714 1.00 21.44 ? 181 ARG B NE 1 +ATOM 2487 C CZ . ARG B 1 181 ? 116.314 -14.859 195.729 1.00 25.86 ? 181 ARG B CZ 1 +ATOM 2488 N NH1 . ARG B 1 181 ? 117.312 -14.756 196.593 1.00 40.58 ? 181 ARG B NH1 1 +ATOM 2489 N NH2 . ARG B 1 181 ? 116.065 -13.854 194.903 1.00 32.95 ? 181 ARG B NH2 1 +ATOM 2490 N N . VAL B 1 182 ? 114.840 -22.600 195.102 1.00 15.94 ? 182 VAL B N 1 +ATOM 2491 C CA . VAL B 1 182 ? 114.692 -23.995 195.504 1.00 10.70 ? 182 VAL B CA 1 +ATOM 2492 C C . VAL B 1 182 ? 114.951 -24.093 197.011 1.00 18.20 ? 182 VAL B C 1 +ATOM 2493 O O . VAL B 1 182 ? 115.991 -23.665 197.496 1.00 21.45 ? 182 VAL B O 1 +ATOM 2494 C CB . VAL B 1 182 ? 115.710 -24.894 194.771 1.00 4.51 ? 182 VAL B CB 1 +ATOM 2495 C CG1 . VAL B 1 182 ? 115.804 -26.244 195.449 1.00 2.61 ? 182 VAL B CG1 1 +ATOM 2496 C CG2 . VAL B 1 182 ? 115.311 -25.056 193.325 1.00 4.53 ? 182 VAL B CG2 1 +ATOM 2497 N N . THR B 1 183 ? 114.002 -24.638 197.759 1.00 23.58 ? 183 THR B N 1 +ATOM 2498 C CA . THR B 1 183 ? 114.191 -24.776 199.197 1.00 24.63 ? 183 THR B CA 1 +ATOM 2499 C C . THR B 1 183 ? 113.956 -26.228 199.573 1.00 25.96 ? 183 THR B C 1 +ATOM 2500 O O . THR B 1 183 ? 113.411 -27.003 198.781 1.00 31.53 ? 183 THR B O 1 +ATOM 2501 C CB . THR B 1 183 ? 113.220 -23.882 199.981 1.00 23.69 ? 183 THR B CB 1 +ATOM 2502 O OG1 . THR B 1 183 ? 111.917 -24.479 199.998 1.00 23.40 ? 183 THR B OG1 1 +ATOM 2503 C CG2 . THR B 1 183 ? 113.133 -22.513 199.332 1.00 22.24 ? 183 THR B CG2 1 +ATOM 2504 N N . SER B 1 184 ? 114.373 -26.596 200.777 1.00 23.05 ? 184 SER B N 1 +ATOM 2505 C CA . SER B 1 184 ? 114.216 -27.965 201.246 1.00 25.18 ? 184 SER B CA 1 +ATOM 2506 C C . SER B 1 184 ? 113.036 -28.071 202.189 1.00 26.02 ? 184 SER B C 1 +ATOM 2507 O O . SER B 1 184 ? 112.654 -29.166 202.597 1.00 28.19 ? 184 SER B O 1 +ATOM 2508 C CB . SER B 1 184 ? 115.476 -28.416 201.972 1.00 21.49 ? 184 SER B CB 1 +ATOM 2509 O OG . SER B 1 184 ? 115.759 -27.528 203.035 1.00 31.85 ? 184 SER B OG 1 +ATOM 2510 N N . SER B 1 185 ? 112.453 -26.928 202.530 1.00 25.11 ? 185 SER B N 1 +ATOM 2511 C CA . SER B 1 185 ? 111.322 -26.915 203.439 1.00 22.43 ? 185 SER B CA 1 +ATOM 2512 C C . SER B 1 185 ? 110.405 -25.722 203.236 1.00 24.13 ? 185 SER B C 1 +ATOM 2513 O O . SER B 1 185 ? 110.614 -24.894 202.350 1.00 24.14 ? 185 SER B O 1 +ATOM 2514 C CB . SER B 1 185 ? 111.818 -26.913 204.872 1.00 21.02 ? 185 SER B CB 1 +ATOM 2515 O OG . SER B 1 185 ? 112.112 -25.590 205.273 1.00 21.88 ? 185 SER B OG 1 +ATOM 2516 N N . ILE B 1 186 ? 109.393 -25.648 204.091 1.00 26.42 ? 186 ILE B N 1 +ATOM 2517 C CA . ILE B 1 186 ? 108.388 -24.597 204.056 1.00 24.92 ? 186 ILE B CA 1 +ATOM 2518 C C . ILE B 1 186 ? 108.315 -23.950 205.429 1.00 28.23 ? 186 ILE B C 1 +ATOM 2519 O O . ILE B 1 186 ? 108.228 -24.643 206.437 1.00 37.63 ? 186 ILE B O 1 +ATOM 2520 C CB . ILE B 1 186 ? 106.994 -25.200 203.724 1.00 23.22 ? 186 ILE B CB 1 +ATOM 2521 C CG1 . ILE B 1 186 ? 106.893 -25.458 202.225 1.00 28.59 ? 186 ILE B CG1 1 +ATOM 2522 C CG2 . ILE B 1 186 ? 105.873 -24.293 204.210 1.00 11.17 ? 186 ILE B CG2 1 +ATOM 2523 C CD1 . ILE B 1 186 ? 105.814 -24.655 201.531 1.00 43.65 ? 186 ILE B CD1 1 +ATOM 2524 N N . PRO B 1 187 ? 108.375 -22.616 205.495 1.00 27.23 ? 187 PRO B N 1 +ATOM 2525 C CA . PRO B 1 187 ? 108.293 -21.976 206.809 1.00 32.47 ? 187 PRO B CA 1 +ATOM 2526 C C . PRO B 1 187 ? 106.815 -21.748 207.160 1.00 40.54 ? 187 PRO B C 1 +ATOM 2527 O O . PRO B 1 187 ? 106.333 -20.615 207.120 1.00 47.66 ? 187 PRO B O 1 +ATOM 2528 C CB . PRO B 1 187 ? 109.051 -20.671 206.603 1.00 26.04 ? 187 PRO B CB 1 +ATOM 2529 C CG . PRO B 1 187 ? 108.850 -20.344 205.150 1.00 20.95 ? 187 PRO B CG 1 +ATOM 2530 C CD . PRO B 1 187 ? 108.545 -21.632 204.412 1.00 26.47 ? 187 PRO B CD 1 +ATOM 2531 N N . SER B 1 188 ? 106.099 -22.824 207.492 1.00 48.41 ? 188 SER B N 1 +ATOM 2532 C CA . SER B 1 188 ? 104.663 -22.751 207.813 1.00 53.91 ? 188 SER B CA 1 +ATOM 2533 C C . SER B 1 188 ? 104.329 -21.853 208.994 1.00 56.76 ? 188 SER B C 1 +ATOM 2534 O O . SER B 1 188 ? 103.259 -21.247 209.047 1.00 57.55 ? 188 SER B O 1 +ATOM 2535 C CB . SER B 1 188 ? 104.102 -24.148 208.095 1.00 51.70 ? 188 SER B CB 1 +ATOM 2536 O OG . SER B 1 188 ? 104.867 -25.150 207.452 1.00 52.85 ? 188 SER B OG 1 +ATOM 2537 N N . SER B 1 189 ? 105.260 -21.788 209.937 1.00 59.49 ? 189 SER B N 1 +ATOM 2538 C CA . SER B 1 189 ? 105.138 -20.995 211.154 1.00 56.31 ? 189 SER B CA 1 +ATOM 2539 C C . SER B 1 189 ? 105.256 -19.487 210.906 1.00 52.86 ? 189 SER B C 1 +ATOM 2540 O O . SER B 1 189 ? 105.302 -18.700 211.850 1.00 52.34 ? 189 SER B O 1 +ATOM 2541 C CB . SER B 1 189 ? 106.253 -21.418 212.098 1.00 61.91 ? 189 SER B CB 1 +ATOM 2542 O OG . SER B 1 189 ? 107.437 -21.652 211.339 1.00 63.59 ? 189 SER B OG 1 +ATOM 2543 N N . VAL B 1 190 ? 105.309 -19.082 209.644 1.00 46.81 ? 190 VAL B N 1 +ATOM 2544 C CA . VAL B 1 190 ? 105.470 -17.674 209.329 1.00 44.02 ? 190 VAL B CA 1 +ATOM 2545 C C . VAL B 1 190 ? 104.314 -17.097 208.550 1.00 37.23 ? 190 VAL B C 1 +ATOM 2546 O O . VAL B 1 190 ? 103.424 -17.823 208.111 1.00 40.88 ? 190 VAL B O 1 +ATOM 2547 C CB . VAL B 1 190 ? 106.764 -17.449 208.524 1.00 54.74 ? 190 VAL B CB 1 +ATOM 2548 C CG1 . VAL B 1 190 ? 107.380 -16.076 208.858 1.00 56.49 ? 190 VAL B CG1 1 +ATOM 2549 C CG2 . VAL B 1 190 ? 107.752 -18.557 208.845 1.00 63.04 ? 190 VAL B CG2 1 +ATOM 2550 N N . ASP B 1 191 ? 104.331 -15.777 208.394 1.00 28.26 ? 191 ASP B N 1 +ATOM 2551 C CA . ASP B 1 191 ? 103.297 -15.086 207.652 1.00 23.69 ? 191 ASP B CA 1 +ATOM 2552 C C . ASP B 1 191 ? 103.137 -15.764 206.296 1.00 25.46 ? 191 ASP B C 1 +ATOM 2553 O O . ASP B 1 191 ? 104.119 -16.021 205.589 1.00 27.63 ? 191 ASP B O 1 +ATOM 2554 C CB . ASP B 1 191 ? 103.679 -13.622 207.451 1.00 27.89 ? 191 ASP B CB 1 +ATOM 2555 C CG . ASP B 1 191 ? 102.515 -12.780 206.972 1.00 37.08 ? 191 ASP B CG 1 +ATOM 2556 O OD1 . ASP B 1 191 ? 102.200 -12.818 205.758 1.00 33.65 ? 191 ASP B OD1 1 +ATOM 2557 O OD2 . ASP B 1 191 ? 101.912 -12.084 207.817 1.00 40.04 ? 191 ASP B OD2 1 +ATOM 2558 N N . PRO B 1 192 ? 101.891 -16.053 205.906 1.00 19.65 ? 192 PRO B N 1 +ATOM 2559 C CA . PRO B 1 192 ? 101.634 -16.709 204.622 1.00 18.63 ? 192 PRO B CA 1 +ATOM 2560 C C . PRO B 1 192 ? 102.325 -16.008 203.452 1.00 18.11 ? 192 PRO B C 1 +ATOM 2561 O O . PRO B 1 192 ? 102.655 -16.631 202.441 1.00 20.25 ? 192 PRO B O 1 +ATOM 2562 C CB . PRO B 1 192 ? 100.103 -16.680 204.499 1.00 13.57 ? 192 PRO B CB 1 +ATOM 2563 C CG . PRO B 1 192 ? 99.642 -15.701 205.539 1.00 10.17 ? 192 PRO B CG 1 +ATOM 2564 C CD . PRO B 1 192 ? 100.648 -15.757 206.632 1.00 12.66 ? 192 PRO B CD 1 +ATOM 2565 N N . ASN B 1 193 ? 102.547 -14.710 203.593 1.00 15.11 ? 193 ASN B N 1 +ATOM 2566 C CA . ASN B 1 193 ? 103.186 -13.952 202.532 1.00 19.81 ? 193 ASN B CA 1 +ATOM 2567 C C . ASN B 1 193 ? 104.642 -14.332 202.336 1.00 20.19 ? 193 ASN B C 1 +ATOM 2568 O O . ASN B 1 193 ? 105.176 -14.233 201.228 1.00 21.25 ? 193 ASN B O 1 +ATOM 2569 C CB . ASN B 1 193 ? 103.054 -12.467 202.818 1.00 17.78 ? 193 ASN B CB 1 +ATOM 2570 C CG . ASN B 1 193 ? 101.661 -11.982 202.581 1.00 17.06 ? 193 ASN B CG 1 +ATOM 2571 O OD1 . ASN B 1 193 ? 101.064 -12.279 201.544 1.00 14.71 ? 193 ASN B OD1 1 +ATOM 2572 N ND2 . ASN B 1 193 ? 101.114 -11.245 203.540 1.00 18.91 ? 193 ASN B ND2 1 +ATOM 2573 N N . VAL B 1 194 ? 105.278 -14.759 203.419 1.00 15.96 ? 194 VAL B N 1 +ATOM 2574 C CA . VAL B 1 194 ? 106.662 -15.186 203.368 1.00 14.84 ? 194 VAL B CA 1 +ATOM 2575 C C . VAL B 1 194 ? 106.677 -16.527 202.634 1.00 19.06 ? 194 VAL B C 1 +ATOM 2576 O O . VAL B 1 194 ? 107.525 -16.774 201.771 1.00 23.30 ? 194 VAL B O 1 +ATOM 2577 C CB . VAL B 1 194 ? 107.228 -15.373 204.794 1.00 14.64 ? 194 VAL B CB 1 +ATOM 2578 C CG1 . VAL B 1 194 ? 108.593 -16.058 204.741 1.00 8.74 ? 194 VAL B CG1 1 +ATOM 2579 C CG2 . VAL B 1 194 ? 107.326 -14.029 205.482 1.00 11.84 ? 194 VAL B CG2 1 +ATOM 2580 N N . VAL B 1 195 ? 105.725 -17.387 202.984 1.00 15.24 ? 195 VAL B N 1 +ATOM 2581 C CA . VAL B 1 195 ? 105.621 -18.699 202.372 1.00 11.89 ? 195 VAL B CA 1 +ATOM 2582 C C . VAL B 1 195 ? 105.385 -18.576 200.875 1.00 12.00 ? 195 VAL B C 1 +ATOM 2583 O O . VAL B 1 195 ? 105.955 -19.326 200.084 1.00 17.02 ? 195 VAL B O 1 +ATOM 2584 C CB . VAL B 1 195 ? 104.461 -19.522 202.984 1.00 9.57 ? 195 VAL B CB 1 +ATOM 2585 C CG1 . VAL B 1 195 ? 104.252 -20.804 202.188 1.00 10.26 ? 195 VAL B CG1 1 +ATOM 2586 C CG2 . VAL B 1 195 ? 104.764 -19.861 204.423 1.00 9.87 ? 195 VAL B CG2 1 +ATOM 2587 N N . ASN B 1 196 ? 104.545 -17.626 200.485 1.00 11.79 ? 196 ASN B N 1 +ATOM 2588 C CA . ASN B 1 196 ? 104.229 -17.430 199.077 1.00 13.31 ? 196 ASN B CA 1 +ATOM 2589 C C . ASN B 1 196 ? 105.487 -17.247 198.238 1.00 15.71 ? 196 ASN B C 1 +ATOM 2590 O O . ASN B 1 196 ? 105.530 -17.633 197.070 1.00 21.70 ? 196 ASN B O 1 +ATOM 2591 C CB . ASN B 1 196 ? 103.301 -16.227 198.921 1.00 15.65 ? 196 ASN B CB 1 +ATOM 2592 C CG . ASN B 1 196 ? 101.856 -16.554 199.284 1.00 21.57 ? 196 ASN B CG 1 +ATOM 2593 O OD1 . ASN B 1 196 ? 101.037 -15.655 199.457 1.00 29.00 ? 196 ASN B OD1 1 +ATOM 2594 N ND2 . ASN B 1 196 ? 101.539 -17.844 199.395 1.00 16.74 ? 196 ASN B ND2 1 +ATOM 2595 N N . THR B 1 197 ? 106.508 -16.665 198.857 1.00 19.63 ? 197 THR B N 1 +ATOM 2596 C CA . THR B 1 197 ? 107.802 -16.403 198.235 1.00 18.25 ? 197 THR B CA 1 +ATOM 2597 C C . THR B 1 197 ? 108.410 -17.661 197.621 1.00 22.54 ? 197 THR B C 1 +ATOM 2598 O O . THR B 1 197 ? 109.087 -17.599 196.588 1.00 20.30 ? 197 THR B O 1 +ATOM 2599 C CB . THR B 1 197 ? 108.777 -15.863 199.290 1.00 18.66 ? 197 THR B CB 1 +ATOM 2600 O OG1 . THR B 1 197 ? 108.164 -14.763 199.959 1.00 29.25 ? 197 THR B OG1 1 +ATOM 2601 C CG2 . THR B 1 197 ? 110.074 -15.389 198.664 1.00 30.83 ? 197 THR B CG2 1 +ATOM 2602 N N . ILE B 1 198 ? 108.161 -18.799 198.267 1.00 22.35 ? 198 ILE B N 1 +ATOM 2603 C CA . ILE B 1 198 ? 108.701 -20.081 197.828 1.00 20.42 ? 198 ILE B CA 1 +ATOM 2604 C C . ILE B 1 198 ? 107.667 -21.063 197.304 1.00 23.37 ? 198 ILE B C 1 +ATOM 2605 O O . ILE B 1 198 ? 108.013 -22.016 196.614 1.00 27.48 ? 198 ILE B O 1 +ATOM 2606 C CB . ILE B 1 198 ? 109.471 -20.787 198.990 1.00 21.12 ? 198 ILE B CB 1 +ATOM 2607 C CG1 . ILE B 1 198 ? 108.529 -21.123 200.159 1.00 2.00 ? 198 ILE B CG1 1 +ATOM 2608 C CG2 . ILE B 1 198 ? 110.592 -19.888 199.471 1.00 29.83 ? 198 ILE B CG2 1 +ATOM 2609 C CD1 . ILE B 1 198 ? 108.325 -22.589 200.355 1.00 2.00 ? 198 ILE B CD1 1 +ATOM 2610 N N . LEU B 1 199 ? 106.401 -20.826 197.629 1.00 22.99 ? 199 LEU B N 1 +ATOM 2611 C CA . LEU B 1 199 ? 105.328 -21.728 197.230 1.00 21.85 ? 199 LEU B CA 1 +ATOM 2612 C C . LEU B 1 199 ? 104.487 -21.213 196.068 1.00 24.96 ? 199 LEU B C 1 +ATOM 2613 O O . LEU B 1 199 ? 103.563 -20.419 196.264 1.00 32.32 ? 199 LEU B O 1 +ATOM 2614 C CB . LEU B 1 199 ? 104.431 -21.994 198.441 1.00 15.78 ? 199 LEU B CB 1 +ATOM 2615 C CG . LEU B 1 199 ? 103.497 -23.203 198.444 1.00 16.02 ? 199 LEU B CG 1 +ATOM 2616 C CD1 . LEU B 1 199 ? 104.242 -24.463 198.029 1.00 16.27 ? 199 LEU B CD1 1 +ATOM 2617 C CD2 . LEU B 1 199 ? 102.913 -23.359 199.841 1.00 14.24 ? 199 LEU B CD2 1 +ATOM 2618 N N . PRO B 1 200 ? 104.786 -21.671 194.840 1.00 24.63 ? 200 PRO B N 1 +ATOM 2619 C CA . PRO B 1 200 ? 104.024 -21.226 193.670 1.00 22.96 ? 200 PRO B CA 1 +ATOM 2620 C C . PRO B 1 200 ? 102.538 -21.519 193.847 1.00 22.03 ? 200 PRO B C 1 +ATOM 2621 O O . PRO B 1 200 ? 101.679 -20.716 193.462 1.00 24.30 ? 200 PRO B O 1 +ATOM 2622 C CB . PRO B 1 200 ? 104.631 -22.021 192.515 1.00 19.56 ? 200 PRO B CB 1 +ATOM 2623 C CG . PRO B 1 200 ? 105.977 -22.411 192.990 1.00 21.28 ? 200 PRO B CG 1 +ATOM 2624 C CD . PRO B 1 200 ? 105.837 -22.631 194.469 1.00 26.18 ? 200 PRO B CD 1 +ATOM 2625 N N . ALA B 1 201 ? 102.239 -22.670 194.438 1.00 15.81 ? 201 ALA B N 1 +ATOM 2626 C CA . ALA B 1 201 ? 100.856 -23.055 194.669 1.00 14.53 ? 201 ALA B CA 1 +ATOM 2627 C C . ALA B 1 201 ? 100.767 -24.319 195.499 1.00 14.24 ? 201 ALA B C 1 +ATOM 2628 O O . ALA B 1 201 ? 101.771 -24.977 195.766 1.00 16.27 ? 201 ALA B O 1 +ATOM 2629 C CB . ALA B 1 201 ? 100.140 -23.256 193.344 1.00 10.92 ? 201 ALA B CB 1 +ATOM 2630 N N . ARG B 1 202 ? 99.549 -24.640 195.916 1.00 17.94 ? 202 ARG B N 1 +ATOM 2631 C CA . ARG B 1 202 ? 99.280 -25.836 196.705 1.00 17.89 ? 202 ARG B CA 1 +ATOM 2632 C C . ARG B 1 202 ? 98.188 -26.602 195.969 1.00 21.43 ? 202 ARG B C 1 +ATOM 2633 O O . ARG B 1 202 ? 97.213 -26.010 195.506 1.00 21.73 ? 202 ARG B O 1 +ATOM 2634 C CB . ARG B 1 202 ? 98.753 -25.466 198.092 1.00 14.04 ? 202 ARG B CB 1 +ATOM 2635 C CG . ARG B 1 202 ? 99.803 -25.257 199.154 1.00 20.68 ? 202 ARG B CG 1 +ATOM 2636 C CD . ARG B 1 202 ? 99.163 -24.750 200.451 1.00 20.87 ? 202 ARG B CD 1 +ATOM 2637 N NE . ARG B 1 202 ? 98.260 -23.623 200.218 1.00 24.07 ? 202 ARG B NE 1 +ATOM 2638 C CZ . ARG B 1 202 ? 97.290 -23.247 201.050 1.00 21.65 ? 202 ARG B CZ 1 +ATOM 2639 N NH1 . ARG B 1 202 ? 97.074 -23.910 202.177 1.00 12.98 ? 202 ARG B NH1 1 +ATOM 2640 N NH2 . ARG B 1 202 ? 96.523 -22.208 200.749 1.00 20.79 ? 202 ARG B NH2 1 +ATOM 2641 N N . LEU B 1 203 ? 98.356 -27.909 195.831 1.00 19.40 ? 203 LEU B N 1 +ATOM 2642 C CA . LEU B 1 203 ? 97.321 -28.693 195.189 1.00 16.56 ? 203 LEU B CA 1 +ATOM 2643 C C . LEU B 1 203 ? 96.393 -29.102 196.322 1.00 18.03 ? 203 LEU B C 1 +ATOM 2644 O O . LEU B 1 203 ? 96.850 -29.538 197.382 1.00 17.48 ? 203 LEU B O 1 +ATOM 2645 C CB . LEU B 1 203 ? 97.896 -29.941 194.528 1.00 15.28 ? 203 LEU B CB 1 +ATOM 2646 C CG . LEU B 1 203 ? 96.832 -30.987 194.178 1.00 14.74 ? 203 LEU B CG 1 +ATOM 2647 C CD1 . LEU B 1 203 ? 96.014 -30.506 192.994 1.00 11.88 ? 203 LEU B CD1 1 +ATOM 2648 C CD2 . LEU B 1 203 ? 97.492 -32.317 193.869 1.00 17.97 ? 203 LEU B CD2 1 +ATOM 2649 N N . ALA B 1 204 ? 95.094 -28.934 196.114 1.00 17.10 ? 204 ALA B N 1 +ATOM 2650 C CA . ALA B 1 204 ? 94.121 -29.308 197.126 1.00 13.66 ? 204 ALA B CA 1 +ATOM 2651 C C . ALA B 1 204 ? 93.378 -30.515 196.588 1.00 16.86 ? 204 ALA B C 1 +ATOM 2652 O O . ALA B 1 204 ? 92.815 -30.466 195.492 1.00 19.18 ? 204 ALA B O 1 +ATOM 2653 C CB . ALA B 1 204 ? 93.160 -28.165 197.377 1.00 10.08 ? 204 ALA B CB 1 +ATOM 2654 N N . VAL B 1 205 ? 93.399 -31.605 197.346 1.00 17.14 ? 205 VAL B N 1 +ATOM 2655 C CA . VAL B 1 205 ? 92.715 -32.825 196.937 1.00 17.65 ? 205 VAL B CA 1 +ATOM 2656 C C . VAL B 1 205 ? 91.690 -33.160 198.003 1.00 17.84 ? 205 VAL B C 1 +ATOM 2657 O O . VAL B 1 205 ? 92.022 -33.233 199.187 1.00 18.86 ? 205 VAL B O 1 +ATOM 2658 C CB . VAL B 1 205 ? 93.696 -34.004 196.793 1.00 17.13 ? 205 VAL B CB 1 +ATOM 2659 C CG1 . VAL B 1 205 ? 92.959 -35.229 196.284 1.00 17.00 ? 205 VAL B CG1 1 +ATOM 2660 C CG2 . VAL B 1 205 ? 94.819 -33.634 195.837 1.00 18.50 ? 205 VAL B CG2 1 +ATOM 2661 N N . ARG B 1 206 ? 90.444 -33.359 197.589 1.00 15.11 ? 206 ARG B N 1 +ATOM 2662 C CA . ARG B 1 206 ? 89.392 -33.664 198.545 1.00 19.43 ? 206 ARG B CA 1 +ATOM 2663 C C . ARG B 1 206 ? 88.501 -34.830 198.156 1.00 22.15 ? 206 ARG B C 1 +ATOM 2664 O O . ARG B 1 206 ? 88.213 -35.050 196.977 1.00 24.91 ? 206 ARG B O 1 +ATOM 2665 C CB . ARG B 1 206 ? 88.517 -32.433 198.768 1.00 18.38 ? 206 ARG B CB 1 +ATOM 2666 C CG . ARG B 1 206 ? 88.006 -32.300 200.191 1.00 23.08 ? 206 ARG B CG 1 +ATOM 2667 C CD . ARG B 1 206 ? 86.955 -31.216 200.283 1.00 19.06 ? 206 ARG B CD 1 +ATOM 2668 N NE . ARG B 1 206 ? 85.728 -31.600 199.595 1.00 20.76 ? 206 ARG B NE 1 +ATOM 2669 C CZ . ARG B 1 206 ? 84.704 -32.204 200.191 1.00 16.39 ? 206 ARG B CZ 1 +ATOM 2670 N NH1 . ARG B 1 206 ? 84.770 -32.486 201.485 1.00 11.66 ? 206 ARG B NH1 1 +ATOM 2671 N NH2 . ARG B 1 206 ? 83.616 -32.518 199.497 1.00 11.80 ? 206 ARG B NH2 1 +ATOM 2672 N N . SER B 1 207 ? 88.073 -35.582 199.164 1.00 18.60 ? 207 SER B N 1 +ATOM 2673 C CA . SER B 1 207 ? 87.181 -36.700 198.943 1.00 18.87 ? 207 SER B CA 1 +ATOM 2674 C C . SER B 1 207 ? 85.783 -36.096 199.004 1.00 21.42 ? 207 SER B C 1 +ATOM 2675 O O . SER B 1 207 ? 85.413 -35.479 200.007 1.00 18.34 ? 207 SER B O 1 +ATOM 2676 C CB . SER B 1 207 ? 87.348 -37.749 200.042 1.00 18.71 ? 207 SER B CB 1 +ATOM 2677 O OG . SER B 1 207 ? 86.490 -38.853 199.806 1.00 28.37 ? 207 SER B OG 1 +ATOM 2678 N N . SER B 1 208 ? 85.012 -36.261 197.933 1.00 19.37 ? 208 SER B N 1 +ATOM 2679 C CA . SER B 1 208 ? 83.665 -35.708 197.884 1.00 17.44 ? 208 SER B CA 1 +ATOM 2680 C C . SER B 1 208 ? 82.777 -36.253 198.991 1.00 16.20 ? 208 SER B C 1 +ATOM 2681 O O . SER B 1 208 ? 81.778 -35.635 199.345 1.00 22.05 ? 208 SER B O 1 +ATOM 2682 C CB . SER B 1 208 ? 83.024 -35.987 196.525 1.00 18.41 ? 208 SER B CB 1 +ATOM 2683 O OG . SER B 1 208 ? 82.561 -37.321 196.441 1.00 23.97 ? 208 SER B OG 1 +ATOM 2684 N N . ILE B 1 209 ? 83.142 -37.407 199.542 1.00 16.93 ? 209 ILE B N 1 +ATOM 2685 C CA . ILE B 1 209 ? 82.359 -38.019 200.611 1.00 18.43 ? 209 ILE B CA 1 +ATOM 2686 C C . ILE B 1 209 ? 83.256 -38.691 201.646 1.00 22.48 ? 209 ILE B C 1 +ATOM 2687 O O . ILE B 1 209 ? 84.449 -38.882 201.417 1.00 25.69 ? 209 ILE B O 1 +ATOM 2688 C CB . ILE B 1 209 ? 81.382 -39.082 200.059 1.00 18.37 ? 209 ILE B CB 1 +ATOM 2689 C CG1 . ILE B 1 209 ? 82.156 -40.326 199.631 1.00 15.95 ? 209 ILE B CG1 1 +ATOM 2690 C CG2 . ILE B 1 209 ? 80.605 -38.530 198.873 1.00 24.23 ? 209 ILE B CG2 1 +ATOM 2691 C CD1 . ILE B 1 209 ? 82.260 -41.382 200.723 1.00 32.11 ? 209 ILE B CD1 1 +ATOM 2692 N N . LYS B 1 210 ? 82.672 -39.055 202.784 1.00 22.41 ? 210 LYS B N 1 +ATOM 2693 C CA . LYS B 1 210 ? 83.420 -39.714 203.846 1.00 22.69 ? 210 LYS B CA 1 +ATOM 2694 C C . LYS B 1 210 ? 83.175 -41.219 203.838 1.00 27.40 ? 210 LYS B C 1 +ATOM 2695 O O . LYS B 1 210 ? 82.074 -41.682 204.150 1.00 29.46 ? 210 LYS B O 1 +ATOM 2696 C CB . LYS B 1 210 ? 83.014 -39.157 205.210 1.00 16.77 ? 210 LYS B CB 1 +ATOM 2697 C CG . LYS B 1 210 ? 83.659 -37.841 205.563 1.00 23.54 ? 210 LYS B CG 1 +ATOM 2698 C CD . LYS B 1 210 ? 83.331 -37.433 206.987 1.00 23.64 ? 210 LYS B CD 1 +ATOM 2699 C CE . LYS B 1 210 ? 82.428 -36.219 207.006 1.00 27.21 ? 210 LYS B CE 1 +ATOM 2700 N NZ . LYS B 1 210 ? 83.069 -35.093 207.732 1.00 37.70 ? 210 LYS B NZ 1 +ATOM 2701 N N . PRO B 1 211 ? 84.191 -42.007 203.453 1.00 27.95 ? 211 PRO B N 1 +ATOM 2702 C CA . PRO B 1 211 ? 83.997 -43.461 203.443 1.00 26.73 ? 211 PRO B CA 1 +ATOM 2703 C C . PRO B 1 211 ? 83.823 -43.909 204.892 1.00 26.96 ? 211 PRO B C 1 +ATOM 2704 O O . PRO B 1 211 ? 84.219 -43.191 205.808 1.00 30.61 ? 211 PRO B O 1 +ATOM 2705 C CB . PRO B 1 211 ? 85.288 -43.994 202.825 1.00 26.64 ? 211 PRO B CB 1 +ATOM 2706 C CG . PRO B 1 211 ? 86.298 -42.918 203.067 1.00 27.21 ? 211 PRO B CG 1 +ATOM 2707 C CD . PRO B 1 211 ? 85.542 -41.620 203.011 1.00 25.28 ? 211 PRO B CD 1 +ATOM 2708 N N . THR B 1 212 ? 83.228 -45.077 205.106 1.00 27.67 ? 212 THR B N 1 +ATOM 2709 C CA . THR B 1 212 ? 83.016 -45.574 206.464 1.00 30.33 ? 212 THR B CA 1 +ATOM 2710 C C . THR B 1 212 ? 84.347 -45.894 207.135 1.00 28.78 ? 212 THR B C 1 +ATOM 2711 O O . THR B 1 212 ? 84.442 -45.957 208.359 1.00 27.99 ? 212 THR B O 1 +ATOM 2712 C CB . THR B 1 212 ? 82.136 -46.835 206.467 1.00 29.85 ? 212 THR B CB 1 +ATOM 2713 O OG1 . THR B 1 212 ? 82.876 -47.933 205.924 1.00 39.57 ? 212 THR B OG1 1 +ATOM 2714 C CG2 . THR B 1 212 ? 80.888 -46.609 205.634 1.00 26.68 ? 212 THR B CG2 1 +ATOM 2715 N N . VAL B 1 213 ? 85.376 -46.094 206.323 1.00 28.89 ? 213 VAL B N 1 +ATOM 2716 C CA . VAL B 1 213 ? 86.704 -46.387 206.840 1.00 28.86 ? 213 VAL B CA 1 +ATOM 2717 C C . VAL B 1 213 ? 87.729 -45.622 206.013 1.00 26.60 ? 213 VAL B C 1 +ATOM 2718 O O . VAL B 1 213 ? 87.564 -45.467 204.800 1.00 28.49 ? 213 VAL B O 1 +ATOM 2719 C CB . VAL B 1 213 ? 87.013 -47.890 206.759 1.00 22.93 ? 213 VAL B CB 1 +ATOM 2720 C CG1 . VAL B 1 213 ? 88.452 -48.143 207.130 1.00 29.23 ? 213 VAL B CG1 1 +ATOM 2721 C CG2 . VAL B 1 213 ? 86.114 -48.644 207.695 1.00 26.98 ? 213 VAL B CG2 1 +ATOM 2722 N N . SER B 1 214 ? 88.774 -45.126 206.671 1.00 23.88 ? 214 SER B N 1 +ATOM 2723 C CA . SER B 1 214 ? 89.819 -44.387 205.972 1.00 23.94 ? 214 SER B CA 1 +ATOM 2724 C C . SER B 1 214 ? 90.339 -45.324 204.882 1.00 25.25 ? 214 SER B C 1 +ATOM 2725 O O . SER B 1 214 ? 90.572 -46.506 205.140 1.00 28.24 ? 214 SER B O 1 +ATOM 2726 C CB . SER B 1 214 ? 90.956 -44.012 206.941 1.00 22.50 ? 214 SER B CB 1 +ATOM 2727 O OG . SER B 1 214 ? 90.604 -42.931 207.797 1.00 11.74 ? 214 SER B OG 1 +ATOM 2728 N N . ASP B 1 215 ? 90.496 -44.809 203.667 1.00 22.39 ? 215 ASP B N 1 +ATOM 2729 C CA . ASP B 1 215 ? 90.985 -45.624 202.561 1.00 22.87 ? 215 ASP B CA 1 +ATOM 2730 C C . ASP B 1 215 ? 91.673 -44.787 201.489 1.00 26.64 ? 215 ASP B C 1 +ATOM 2731 O O . ASP B 1 215 ? 91.685 -43.559 201.560 1.00 32.17 ? 215 ASP B O 1 +ATOM 2732 C CB . ASP B 1 215 ? 89.826 -46.416 201.948 1.00 22.89 ? 215 ASP B CB 1 +ATOM 2733 C CG . ASP B 1 215 ? 88.918 -45.566 201.048 1.00 31.08 ? 215 ASP B CG 1 +ATOM 2734 O OD1 . ASP B 1 215 ? 89.270 -44.414 200.713 1.00 37.98 ? 215 ASP B OD1 1 +ATOM 2735 O OD2 . ASP B 1 215 ? 87.835 -46.062 200.668 1.00 24.58 ? 215 ASP B OD2 1 +ATOM 2736 N N . THR B 1 216 ? 92.259 -45.455 200.501 1.00 23.85 ? 216 THR B N 1 +ATOM 2737 C CA . THR B 1 216 ? 92.927 -44.764 199.402 1.00 24.32 ? 216 THR B CA 1 +ATOM 2738 C C . THR B 1 216 ? 92.518 -45.463 198.110 1.00 20.85 ? 216 THR B C 1 +ATOM 2739 O O . THR B 1 216 ? 92.999 -46.546 197.799 1.00 26.28 ? 216 THR B O 1 +ATOM 2740 C CB . THR B 1 216 ? 94.479 -44.787 199.559 1.00 25.54 ? 216 THR B CB 1 +ATOM 2741 O OG1 . THR B 1 216 ? 95.098 -44.673 198.270 1.00 30.81 ? 216 THR B OG1 1 +ATOM 2742 C CG2 . THR B 1 216 ? 94.940 -46.070 200.226 1.00 22.59 ? 216 THR B CG2 1 +ATOM 2743 N N . PRO B 1 217 ? 91.593 -44.861 197.355 1.00 16.81 ? 217 PRO B N 1 +ATOM 2744 C CA . PRO B 1 217 ? 91.135 -45.461 196.103 1.00 18.94 ? 217 PRO B CA 1 +ATOM 2745 C C . PRO B 1 217 ? 91.993 -45.203 194.870 1.00 20.26 ? 217 PRO B C 1 +ATOM 2746 O O . PRO B 1 217 ? 91.716 -45.741 193.800 1.00 24.36 ? 217 PRO B O 1 +ATOM 2747 C CB . PRO B 1 217 ? 89.731 -44.894 195.940 1.00 19.65 ? 217 PRO B CB 1 +ATOM 2748 C CG . PRO B 1 217 ? 89.802 -43.546 196.596 1.00 15.07 ? 217 PRO B CG 1 +ATOM 2749 C CD . PRO B 1 217 ? 90.889 -43.602 197.651 1.00 16.19 ? 217 PRO B CD 1 +ATOM 2750 N N . GLY B 1 218 ? 93.025 -44.382 195.006 1.00 22.03 ? 218 GLY B N 1 +ATOM 2751 C CA . GLY B 1 218 ? 93.864 -44.091 193.859 1.00 22.45 ? 218 GLY B CA 1 +ATOM 2752 C C . GLY B 1 218 ? 95.165 -43.420 194.237 1.00 24.05 ? 218 GLY B C 1 +ATOM 2753 O O . GLY B 1 218 ? 95.491 -43.290 195.417 1.00 29.31 ? 218 GLY B O 1 +ATOM 2754 N N . LYS B 1 219 ? 95.921 -43.000 193.231 1.00 20.67 ? 219 LYS B N 1 +ATOM 2755 C CA . LYS B 1 219 ? 97.194 -42.348 193.474 1.00 18.85 ? 219 LYS B CA 1 +ATOM 2756 C C . LYS B 1 219 ? 97.318 -41.117 192.596 1.00 22.08 ? 219 LYS B C 1 +ATOM 2757 O O . LYS B 1 219 ? 96.736 -41.041 191.508 1.00 22.81 ? 219 LYS B O 1 +ATOM 2758 C CB . LYS B 1 219 ? 98.361 -43.303 193.187 1.00 14.47 ? 219 LYS B CB 1 +ATOM 2759 C CG . LYS B 1 219 ? 98.193 -44.696 193.769 1.00 17.95 ? 219 LYS B CG 1 +ATOM 2760 C CD . LYS B 1 219 ? 99.526 -45.337 194.127 1.00 18.75 ? 219 LYS B CD 1 +ATOM 2761 C CE . LYS B 1 219 ? 99.329 -46.636 194.902 1.00 17.15 ? 219 LYS B CE 1 +ATOM 2762 N NZ . LYS B 1 219 ? 98.104 -46.569 195.757 1.00 29.69 ? 219 LYS B NZ 1 +ATOM 2763 N N . LEU B 1 220 ? 98.078 -40.148 193.084 1.00 20.57 ? 220 LEU B N 1 +ATOM 2764 C CA . LEU B 1 220 ? 98.297 -38.922 192.353 1.00 18.56 ? 220 LEU B CA 1 +ATOM 2765 C C . LEU B 1 220 ? 99.718 -38.929 191.836 1.00 19.11 ? 220 LEU B C 1 +ATOM 2766 O O . LEU B 1 220 ? 100.659 -39.176 192.587 1.00 22.23 ? 220 LEU B O 1 +ATOM 2767 C CB . LEU B 1 220 ? 98.090 -37.724 193.271 1.00 17.28 ? 220 LEU B CB 1 +ATOM 2768 C CG . LEU B 1 220 ? 96.745 -37.691 193.983 1.00 14.01 ? 220 LEU B CG 1 +ATOM 2769 C CD1 . LEU B 1 220 ? 96.853 -36.812 195.206 1.00 12.54 ? 220 LEU B CD1 1 +ATOM 2770 C CD2 . LEU B 1 220 ? 95.681 -37.174 193.038 1.00 13.71 ? 220 LEU B CD2 1 +ATOM 2771 N N . TYR B 1 221 ? 99.866 -38.676 190.544 1.00 18.88 ? 221 TYR B N 1 +ATOM 2772 C CA . TYR B 1 221 ? 101.177 -38.635 189.925 1.00 16.42 ? 221 TYR B CA 1 +ATOM 2773 C C . TYR B 1 221 ? 101.352 -37.252 189.337 1.00 18.74 ? 221 TYR B C 1 +ATOM 2774 O O . TYR B 1 221 ? 100.436 -36.702 188.730 1.00 21.10 ? 221 TYR B O 1 +ATOM 2775 C CB . TYR B 1 221 ? 101.286 -39.682 188.817 1.00 13.60 ? 221 TYR B CB 1 +ATOM 2776 C CG . TYR B 1 221 ? 101.097 -41.091 189.308 1.00 18.26 ? 221 TYR B CG 1 +ATOM 2777 C CD1 . TYR B 1 221 ? 99.824 -41.652 189.395 1.00 19.28 ? 221 TYR B CD1 1 +ATOM 2778 C CD2 . TYR B 1 221 ? 102.188 -41.865 189.695 1.00 17.41 ? 221 TYR B CD2 1 +ATOM 2779 C CE1 . TYR B 1 221 ? 99.641 -42.950 189.856 1.00 21.21 ? 221 TYR B CE1 1 +ATOM 2780 C CE2 . TYR B 1 221 ? 102.016 -43.167 190.159 1.00 22.00 ? 221 TYR B CE2 1 +ATOM 2781 C CZ . TYR B 1 221 ? 100.739 -43.703 190.234 1.00 24.28 ? 221 TYR B CZ 1 +ATOM 2782 O OH . TYR B 1 221 ? 100.561 -44.997 190.671 1.00 33.07 ? 221 TYR B OH 1 +ATOM 2783 N N . VAL B 1 222 ? 102.532 -36.686 189.521 1.00 19.37 ? 222 VAL B N 1 +ATOM 2784 C CA . VAL B 1 222 ? 102.796 -35.367 188.997 1.00 21.44 ? 222 VAL B CA 1 +ATOM 2785 C C . VAL B 1 222 ? 103.638 -35.418 187.734 1.00 21.04 ? 222 VAL B C 1 +ATOM 2786 O O . VAL B 1 222 ? 104.609 -36.170 187.643 1.00 21.20 ? 222 VAL B O 1 +ATOM 2787 C CB . VAL B 1 222 ? 103.520 -34.510 190.037 1.00 30.63 ? 222 VAL B CB 1 +ATOM 2788 C CG1 . VAL B 1 222 ? 104.513 -35.365 190.794 1.00 40.59 ? 222 VAL B CG1 1 +ATOM 2789 C CG2 . VAL B 1 222 ? 104.231 -33.335 189.356 1.00 47.62 ? 222 VAL B CG2 1 +ATOM 2790 N N . ILE B 1 223 ? 103.238 -34.616 186.755 1.00 20.75 ? 223 ILE B N 1 +ATOM 2791 C CA . ILE B 1 223 ? 103.946 -34.496 185.489 1.00 20.88 ? 223 ILE B CA 1 +ATOM 2792 C C . ILE B 1 223 ? 104.456 -33.065 185.533 1.00 21.64 ? 223 ILE B C 1 +ATOM 2793 O O . ILE B 1 223 ? 103.745 -32.141 185.150 1.00 20.85 ? 223 ILE B O 1 +ATOM 2794 C CB . ILE B 1 223 ? 102.998 -34.625 184.280 1.00 20.54 ? 223 ILE B CB 1 +ATOM 2795 C CG1 . ILE B 1 223 ? 101.969 -35.731 184.528 1.00 17.28 ? 223 ILE B CG1 1 +ATOM 2796 C CG2 . ILE B 1 223 ? 103.804 -34.842 183.026 1.00 17.81 ? 223 ILE B CG2 1 +ATOM 2797 C CD1 . ILE B 1 223 ? 102.239 -37.014 183.805 1.00 24.32 ? 223 ILE B CD1 1 +ATOM 2798 N N . ALA B 1 224 ? 105.679 -32.886 186.018 1.00 21.75 ? 224 ALA B N 1 +ATOM 2799 C CA . ALA B 1 224 ? 106.264 -31.559 186.136 1.00 22.47 ? 224 ALA B CA 1 +ATOM 2800 C C . ALA B 1 224 ? 107.249 -31.229 185.006 1.00 22.61 ? 224 ALA B C 1 +ATOM 2801 O O . ALA B 1 224 ? 107.901 -32.112 184.457 1.00 21.11 ? 224 ALA B O 1 +ATOM 2802 C CB . ALA B 1 224 ? 106.961 -31.425 187.515 1.00 2.00 ? 224 ALA B CB 1 +ATOM 2803 N N . SER B 1 225 ? 107.318 -29.950 184.646 1.00 24.37 ? 225 SER B N 1 +ATOM 2804 C CA . SER B 1 225 ? 108.255 -29.456 183.632 1.00 23.88 ? 225 SER B CA 1 +ATOM 2805 C C . SER B 1 225 ? 108.807 -28.179 184.246 1.00 25.26 ? 225 SER B C 1 +ATOM 2806 O O . SER B 1 225 ? 108.049 -27.302 184.641 1.00 28.89 ? 225 SER B O 1 +ATOM 2807 C CB . SER B 1 225 ? 107.548 -29.123 182.322 1.00 21.74 ? 225 SER B CB 1 +ATOM 2808 O OG . SER B 1 225 ? 107.469 -30.266 181.496 1.00 30.19 ? 225 SER B OG 1 +ATOM 2809 N N . MET B 1 226 ? 110.123 -28.071 184.343 1.00 24.65 ? 226 MET B N 1 +ATOM 2810 C CA . MET B 1 226 ? 110.712 -26.889 184.952 1.00 21.48 ? 226 MET B CA 1 +ATOM 2811 C C . MET B 1 226 ? 112.086 -26.566 184.390 1.00 21.37 ? 226 MET B C 1 +ATOM 2812 O O . MET B 1 226 ? 112.674 -27.347 183.649 1.00 24.08 ? 226 MET B O 1 +ATOM 2813 C CB . MET B 1 226 ? 110.842 -27.112 186.459 1.00 19.71 ? 226 MET B CB 1 +ATOM 2814 C CG . MET B 1 226 ? 111.952 -28.102 186.818 1.00 19.45 ? 226 MET B CG 1 +ATOM 2815 S SD . MET B 1 226 ? 112.018 -28.585 188.561 1.00 28.74 ? 226 MET B SD 1 +ATOM 2816 C CE . MET B 1 226 ? 110.401 -29.326 188.775 1.00 28.43 ? 226 MET B CE 1 +ATOM 2817 N N . VAL B 1 227 ? 112.590 -25.398 184.754 1.00 21.70 ? 227 VAL B N 1 +ATOM 2818 C CA . VAL B 1 227 ? 113.918 -24.980 184.345 1.00 21.92 ? 227 VAL B CA 1 +ATOM 2819 C C . VAL B 1 227 ? 114.637 -24.677 185.655 1.00 22.25 ? 227 VAL B C 1 +ATOM 2820 O O . VAL B 1 227 ? 114.053 -24.085 186.567 1.00 21.20 ? 227 VAL B O 1 +ATOM 2821 C CB . VAL B 1 227 ? 113.870 -23.726 183.471 1.00 18.21 ? 227 VAL B CB 1 +ATOM 2822 C CG1 . VAL B 1 227 ? 113.718 -24.124 182.034 1.00 12.96 ? 227 VAL B CG1 1 +ATOM 2823 C CG2 . VAL B 1 227 ? 112.703 -22.855 183.881 1.00 26.54 ? 227 VAL B CG2 1 +ATOM 2824 N N . LEU B 1 228 ? 115.885 -25.119 185.763 1.00 20.34 ? 228 LEU B N 1 +ATOM 2825 C CA . LEU B 1 228 ? 116.677 -24.898 186.965 1.00 18.50 ? 228 LEU B CA 1 +ATOM 2826 C C . LEU B 1 228 ? 117.781 -23.909 186.608 1.00 20.61 ? 228 LEU B C 1 +ATOM 2827 O O . LEU B 1 228 ? 118.226 -23.884 185.467 1.00 20.52 ? 228 LEU B O 1 +ATOM 2828 C CB . LEU B 1 228 ? 117.231 -26.232 187.441 1.00 16.25 ? 228 LEU B CB 1 +ATOM 2829 C CG . LEU B 1 228 ? 116.064 -27.168 187.759 1.00 12.06 ? 228 LEU B CG 1 +ATOM 2830 C CD1 . LEU B 1 228 ? 116.506 -28.616 187.704 1.00 13.76 ? 228 LEU B CD1 1 +ATOM 2831 C CD2 . LEU B 1 228 ? 115.519 -26.820 189.130 1.00 18.37 ? 228 LEU B CD2 1 +ATOM 2832 N N . ARG B 1 229 ? 118.244 -23.106 187.562 1.00 22.29 ? 229 ARG B N 1 +ATOM 2833 C CA . ARG B 1 229 ? 119.224 -22.107 187.191 1.00 29.49 ? 229 ARG B CA 1 +ATOM 2834 C C . ARG B 1 229 ? 120.624 -22.042 187.761 1.00 36.64 ? 229 ARG B C 1 +ATOM 2835 O O . ARG B 1 229 ? 121.581 -22.452 187.098 1.00 52.28 ? 229 ARG B O 1 +ATOM 2836 C CB . ARG B 1 229 ? 118.602 -20.719 187.322 1.00 35.43 ? 229 ARG B CB 1 +ATOM 2837 C CG . ARG B 1 229 ? 118.015 -20.184 186.024 1.00 43.31 ? 229 ARG B CG 1 +ATOM 2838 C CD . ARG B 1 229 ? 119.061 -19.528 185.149 1.00 56.62 ? 229 ARG B CD 1 +ATOM 2839 N NE . ARG B 1 229 ? 118.757 -18.148 184.809 1.00 67.37 ? 229 ARG B NE 1 +ATOM 2840 C CZ . ARG B 1 229 ? 118.536 -17.191 185.704 1.00 77.55 ? 229 ARG B CZ 1 +ATOM 2841 N NH1 . ARG B 1 229 ? 118.559 -17.462 187.006 1.00 72.10 ? 229 ARG B NH1 1 +ATOM 2842 N NH2 . ARG B 1 229 ? 118.284 -15.958 185.295 1.00 81.13 ? 229 ARG B NH2 1 +ATOM 2843 N N . ASP B 1 230 ? 120.777 -21.507 188.962 1.00 31.03 ? 230 ASP B N 1 +ATOM 2844 C CA . ASP B 1 230 ? 122.129 -21.353 189.477 1.00 25.51 ? 230 ASP B CA 1 +ATOM 2845 C C . ASP B 1 230 ? 122.567 -22.463 190.398 1.00 23.97 ? 230 ASP B C 1 +ATOM 2846 O O . ASP B 1 230 ? 122.039 -22.629 191.494 1.00 35.31 ? 230 ASP B O 1 +ATOM 2847 C CB . ASP B 1 230 ? 122.257 -19.982 190.134 1.00 26.65 ? 230 ASP B CB 1 +ATOM 2848 C CG . ASP B 1 230 ? 121.839 -18.860 189.198 1.00 25.93 ? 230 ASP B CG 1 +ATOM 2849 O OD1 . ASP B 1 230 ? 122.489 -18.700 188.146 1.00 33.10 ? 230 ASP B OD1 1 +ATOM 2850 O OD2 . ASP B 1 230 ? 120.859 -18.148 189.495 1.00 28.32 ? 230 ASP B OD2 1 +ATOM 2851 N N . PRO B 1 231 ? 123.563 -23.242 189.960 1.00 18.80 ? 231 PRO B N 1 +ATOM 2852 C CA . PRO B 1 231 ? 124.098 -24.370 190.726 1.00 17.44 ? 231 PRO B CA 1 +ATOM 2853 C C . PRO B 1 231 ? 124.469 -24.097 192.175 1.00 17.50 ? 231 PRO B C 1 +ATOM 2854 O O . PRO B 1 231 ? 124.839 -22.979 192.544 1.00 19.59 ? 231 PRO B O 1 +ATOM 2855 C CB . PRO B 1 231 ? 125.311 -24.830 189.913 1.00 8.88 ? 231 PRO B CB 1 +ATOM 2856 C CG . PRO B 1 231 ? 125.541 -23.781 188.903 1.00 11.24 ? 231 PRO B CG 1 +ATOM 2857 C CD . PRO B 1 231 ? 124.256 -23.075 188.675 1.00 14.71 ? 231 PRO B CD 1 +ATOM 2858 N N . VAL B 1 232 ? 124.335 -25.141 192.987 1.00 14.58 ? 232 VAL B N 1 +ATOM 2859 C CA . VAL B 1 232 ? 124.696 -25.111 194.397 1.00 20.47 ? 232 VAL B CA 1 +ATOM 2860 C C . VAL B 1 232 ? 125.037 -26.535 194.765 1.00 22.69 ? 232 VAL B C 1 +ATOM 2861 O O . VAL B 1 232 ? 124.623 -27.479 194.088 1.00 21.39 ? 232 VAL B O 1 +ATOM 2862 C CB . VAL B 1 232 ? 123.547 -24.647 195.340 1.00 14.84 ? 232 VAL B CB 1 +ATOM 2863 C CG1 . VAL B 1 232 ? 123.284 -23.176 195.149 1.00 32.46 ? 232 VAL B CG1 1 +ATOM 2864 C CG2 . VAL B 1 232 ? 122.303 -25.449 195.096 1.00 19.99 ? 232 VAL B CG2 1 +ATOM 2865 N N . ASP B 1 233 ? 125.816 -26.688 195.824 1.00 27.96 ? 233 ASP B N 1 +ATOM 2866 C CA . ASP B 1 233 ? 126.173 -28.010 196.293 1.00 25.84 ? 233 ASP B CA 1 +ATOM 2867 C C . ASP B 1 233 ? 124.874 -28.592 196.858 1.00 23.97 ? 233 ASP B C 1 +ATOM 2868 O O . ASP B 1 233 ? 124.275 -28.026 197.770 1.00 23.15 ? 233 ASP B O 1 +ATOM 2869 C CB . ASP B 1 233 ? 127.232 -27.895 197.382 1.00 25.29 ? 233 ASP B CB 1 +ATOM 2870 C CG . ASP B 1 233 ? 127.756 -29.231 197.815 1.00 28.23 ? 233 ASP B CG 1 +ATOM 2871 O OD1 . ASP B 1 233 ? 126.988 -30.214 197.762 1.00 31.01 ? 233 ASP B OD1 1 +ATOM 2872 O OD2 . ASP B 1 233 ? 128.938 -29.296 198.206 1.00 37.72 ? 233 ASP B OD2 1 +ATOM 2873 N N . PRO B 1 234 ? 124.417 -29.728 196.312 1.00 21.22 ? 234 PRO B N 1 +ATOM 2874 C CA . PRO B 1 234 ? 123.181 -30.366 196.773 1.00 17.19 ? 234 PRO B CA 1 +ATOM 2875 C C . PRO B 1 234 ? 123.057 -30.427 198.286 1.00 19.16 ? 234 PRO B C 1 +ATOM 2876 O O . PRO B 1 234 ? 121.966 -30.291 198.837 1.00 24.39 ? 234 PRO B O 1 +ATOM 2877 C CB . PRO B 1 234 ? 123.234 -31.760 196.150 1.00 14.23 ? 234 PRO B CB 1 +ATOM 2878 C CG . PRO B 1 234 ? 124.587 -31.881 195.522 1.00 19.87 ? 234 PRO B CG 1 +ATOM 2879 C CD . PRO B 1 234 ? 125.053 -30.499 195.237 1.00 22.71 ? 234 PRO B CD 1 +ATOM 2880 N N . THR B 1 235 ? 124.184 -30.620 198.957 1.00 19.90 ? 235 THR B N 1 +ATOM 2881 C CA . THR B 1 235 ? 124.193 -30.711 200.408 1.00 17.81 ? 235 THR B CA 1 +ATOM 2882 C C . THR B 1 235 ? 124.033 -29.372 201.119 1.00 20.23 ? 235 THR B C 1 +ATOM 2883 O O . THR B 1 235 ? 123.688 -29.340 202.295 1.00 24.41 ? 235 THR B O 1 +ATOM 2884 C CB . THR B 1 235 ? 125.482 -31.381 200.902 1.00 14.57 ? 235 THR B CB 1 +ATOM 2885 O OG1 . THR B 1 235 ? 126.612 -30.554 200.590 1.00 16.15 ? 235 THR B OG1 1 +ATOM 2886 C CG2 . THR B 1 235 ? 125.648 -32.723 200.236 1.00 17.94 ? 235 THR B CG2 1 +ATOM 2887 N N . LEU B 1 236 ? 124.279 -28.268 200.421 1.00 17.29 ? 236 LEU B N 1 +ATOM 2888 C CA . LEU B 1 236 ? 124.144 -26.954 201.043 1.00 17.82 ? 236 LEU B CA 1 +ATOM 2889 C C . LEU B 1 236 ? 122.816 -26.305 200.707 1.00 18.74 ? 236 LEU B C 1 +ATOM 2890 O O . LEU B 1 236 ? 122.473 -25.254 201.245 1.00 24.00 ? 236 LEU B O 1 +ATOM 2891 C CB . LEU B 1 236 ? 125.273 -26.030 200.596 1.00 14.88 ? 236 LEU B CB 1 +ATOM 2892 C CG . LEU B 1 236 ? 126.670 -26.642 200.644 1.00 19.10 ? 236 LEU B CG 1 +ATOM 2893 C CD1 . LEU B 1 236 ? 127.701 -25.595 200.243 1.00 22.75 ? 236 LEU B CD1 1 +ATOM 2894 C CD2 . LEU B 1 236 ? 126.945 -27.167 202.035 1.00 10.52 ? 236 LEU B CD2 1 +ATOM 2895 N N . ASN B 1 237 ? 122.063 -26.939 199.819 1.00 18.84 ? 237 ASN B N 1 +ATOM 2896 C CA . ASN B 1 237 ? 120.782 -26.402 199.394 1.00 19.61 ? 237 ASN B CA 1 +ATOM 2897 C C . ASN B 1 237 ? 119.659 -26.652 200.387 1.00 22.46 ? 237 ASN B C 1 +ATOM 2898 O O . ASN B 1 237 ? 119.231 -27.786 200.596 1.00 25.61 ? 237 ASN B O 1 +ATOM 2899 C CB . ASN B 1 237 ? 120.407 -26.987 198.037 1.00 20.54 ? 237 ASN B CB 1 +ATOM 2900 C CG . ASN B 1 237 ? 119.295 -26.228 197.375 1.00 17.78 ? 237 ASN B CG 1 +ATOM 2901 O OD1 . ASN B 1 237 ? 118.541 -25.520 198.038 1.00 19.95 ? 237 ASN B OD1 1 +ATOM 2902 N ND2 . ASN B 1 237 ? 119.179 -26.369 196.058 1.00 16.40 ? 237 ASN B ND2 1 +ATOM 2903 N N . THR B 1 238 ? 119.177 -25.579 200.998 1.00 27.96 ? 238 THR B N 1 +ATOM 2904 C CA . THR B 1 238 ? 118.095 -25.684 201.966 1.00 29.71 ? 238 THR B CA 1 +ATOM 2905 C C . THR B 1 238 ? 117.042 -24.605 201.688 1.00 32.71 ? 238 THR B C 1 +ATOM 2906 O O . THR B 1 238 ? 117.237 -23.821 200.725 1.00 23.78 ? 238 THR B O 1 +ATOM 2907 C CB . THR B 1 238 ? 118.626 -25.537 203.415 1.00 26.23 ? 238 THR B CB 1 +ATOM 2908 O OG1 . THR B 1 238 ? 118.920 -24.162 203.686 1.00 28.84 ? 238 THR B OG1 1 +ATOM 2909 C CG2 . THR B 1 238 ? 119.891 -26.351 203.604 1.00 21.43 ? 238 THR B CG2 1 +ATOM 2910 O OXT . THR B 1 238 ? 116.031 -24.566 202.427 1.00 33.72 ? 238 THR B OXT 1 +ATOM 2911 N N . ALA C 1 27 ? 57.323 -46.407 168.661 1.00 82.26 ? 27 ALA C N 1 +ATOM 2912 C CA . ALA C 1 27 ? 58.490 -47.286 168.365 1.00 82.36 ? 27 ALA C CA 1 +ATOM 2913 C C . ALA C 1 27 ? 58.700 -48.308 169.482 1.00 82.25 ? 27 ALA C C 1 +ATOM 2914 O O . ALA C 1 27 ? 57.923 -48.374 170.440 1.00 80.63 ? 27 ALA C O 1 +ATOM 2915 C CB . ALA C 1 27 ? 59.755 -46.436 168.181 1.00 79.87 ? 27 ALA C CB 1 +ATOM 2916 N N . GLU C 1 28 ? 59.760 -49.102 169.346 1.00 78.87 ? 28 GLU C N 1 +ATOM 2917 C CA . GLU C 1 28 ? 60.100 -50.134 170.320 1.00 70.81 ? 28 GLU C CA 1 +ATOM 2918 C C . GLU C 1 28 ? 60.708 -49.541 171.583 1.00 63.43 ? 28 GLU C C 1 +ATOM 2919 O O . GLU C 1 28 ? 61.515 -48.615 171.514 1.00 62.49 ? 28 GLU C O 1 +ATOM 2920 C CB . GLU C 1 28 ? 61.109 -51.115 169.716 1.00 76.25 ? 28 GLU C CB 1 +ATOM 2921 C CG . GLU C 1 28 ? 60.779 -51.585 168.315 1.00 83.78 ? 28 GLU C CG 1 +ATOM 2922 C CD . GLU C 1 28 ? 60.259 -53.009 168.294 1.00 88.12 ? 28 GLU C CD 1 +ATOM 2923 O OE1 . GLU C 1 28 ? 60.033 -53.575 169.387 1.00 90.47 ? 28 GLU C OE1 1 +ATOM 2924 O OE2 . GLU C 1 28 ? 60.075 -53.561 167.188 1.00 89.67 ? 28 GLU C OE2 1 +ATOM 2925 N N . PRO C 1 29 ? 60.331 -50.071 172.758 1.00 55.62 ? 29 PRO C N 1 +ATOM 2926 C CA . PRO C 1 29 ? 60.905 -49.531 173.993 1.00 52.86 ? 29 PRO C CA 1 +ATOM 2927 C C . PRO C 1 29 ? 62.389 -49.866 173.955 1.00 51.03 ? 29 PRO C C 1 +ATOM 2928 O O . PRO C 1 29 ? 62.754 -50.988 173.614 1.00 53.55 ? 29 PRO C O 1 +ATOM 2929 C CB . PRO C 1 29 ? 60.173 -50.293 175.096 1.00 47.08 ? 29 PRO C CB 1 +ATOM 2930 C CG . PRO C 1 29 ? 59.715 -51.546 174.447 1.00 49.12 ? 29 PRO C CG 1 +ATOM 2931 C CD . PRO C 1 29 ? 59.399 -51.178 173.025 1.00 54.18 ? 29 PRO C CD 1 +ATOM 2932 N N . GLN C 1 30 ? 63.250 -48.911 174.283 1.00 49.90 ? 30 GLN C N 1 +ATOM 2933 C CA . GLN C 1 30 ? 64.675 -49.196 174.240 1.00 48.87 ? 30 GLN C CA 1 +ATOM 2934 C C . GLN C 1 30 ? 65.143 -49.917 175.498 1.00 45.42 ? 30 GLN C C 1 +ATOM 2935 O O . GLN C 1 30 ? 64.888 -49.481 176.623 1.00 41.72 ? 30 GLN C O 1 +ATOM 2936 C CB . GLN C 1 30 ? 65.470 -47.909 173.983 1.00 55.11 ? 30 GLN C CB 1 +ATOM 2937 C CG . GLN C 1 30 ? 66.003 -47.183 175.200 1.00 66.36 ? 30 GLN C CG 1 +ATOM 2938 C CD . GLN C 1 30 ? 66.757 -45.920 174.811 1.00 74.74 ? 30 GLN C CD 1 +ATOM 2939 O OE1 . GLN C 1 30 ? 67.179 -45.764 173.661 1.00 75.87 ? 30 GLN C OE1 1 +ATOM 2940 N NE2 . GLN C 1 30 ? 66.925 -45.009 175.766 1.00 77.94 ? 30 GLN C NE2 1 +ATOM 2941 N N . LEU C 1 31 ? 65.816 -51.044 175.275 1.00 39.42 ? 31 LEU C N 1 +ATOM 2942 C CA . LEU C 1 31 ? 66.324 -51.904 176.337 1.00 34.74 ? 31 LEU C CA 1 +ATOM 2943 C C . LEU C 1 31 ? 67.637 -51.416 176.964 1.00 33.36 ? 31 LEU C C 1 +ATOM 2944 O O . LEU C 1 31 ? 68.692 -52.015 176.755 1.00 34.61 ? 31 LEU C O 1 +ATOM 2945 C CB . LEU C 1 31 ? 66.508 -53.319 175.775 1.00 31.57 ? 31 LEU C CB 1 +ATOM 2946 C CG . LEU C 1 31 ? 65.293 -54.215 175.480 1.00 28.07 ? 31 LEU C CG 1 +ATOM 2947 C CD1 . LEU C 1 31 ? 63.995 -53.463 175.626 1.00 26.49 ? 31 LEU C CD1 1 +ATOM 2948 C CD2 . LEU C 1 31 ? 65.416 -54.762 174.079 1.00 27.54 ? 31 LEU C CD2 1 +ATOM 2949 N N . GLN C 1 32 ? 67.559 -50.347 177.750 1.00 30.92 ? 32 GLN C N 1 +ATOM 2950 C CA . GLN C 1 32 ? 68.727 -49.758 178.409 1.00 30.12 ? 32 GLN C CA 1 +ATOM 2951 C C . GLN C 1 32 ? 69.637 -50.764 179.099 1.00 26.92 ? 32 GLN C C 1 +ATOM 2952 O O . GLN C 1 32 ? 69.171 -51.663 179.792 1.00 21.32 ? 32 GLN C O 1 +ATOM 2953 C CB . GLN C 1 32 ? 68.280 -48.713 179.443 1.00 37.66 ? 32 GLN C CB 1 +ATOM 2954 C CG . GLN C 1 32 ? 69.371 -47.738 179.896 1.00 48.56 ? 32 GLN C CG 1 +ATOM 2955 C CD . GLN C 1 32 ? 69.405 -47.542 181.414 1.00 57.60 ? 32 GLN C CD 1 +ATOM 2956 O OE1 . GLN C 1 32 ? 68.364 -47.562 182.077 1.00 58.94 ? 32 GLN C OE1 1 +ATOM 2957 N NE2 . GLN C 1 32 ? 70.605 -47.352 181.967 1.00 55.88 ? 32 GLN C NE2 1 +ATOM 2958 N N . ARG C 1 33 ? 70.942 -50.595 178.905 1.00 27.60 ? 33 ARG C N 1 +ATOM 2959 C CA . ARG C 1 33 ? 71.949 -51.458 179.518 1.00 24.97 ? 33 ARG C CA 1 +ATOM 2960 C C . ARG C 1 33 ? 72.479 -50.731 180.765 1.00 27.64 ? 33 ARG C C 1 +ATOM 2961 O O . ARG C 1 33 ? 73.097 -49.666 180.660 1.00 26.22 ? 33 ARG C O 1 +ATOM 2962 C CB . ARG C 1 33 ? 73.085 -51.706 178.533 1.00 22.05 ? 33 ARG C CB 1 +ATOM 2963 C CG . ARG C 1 33 ? 72.850 -52.852 177.590 1.00 30.49 ? 33 ARG C CG 1 +ATOM 2964 C CD . ARG C 1 33 ? 74.036 -53.077 176.662 1.00 41.65 ? 33 ARG C CD 1 +ATOM 2965 N NE . ARG C 1 33 ? 73.720 -52.633 175.305 1.00 59.72 ? 33 ARG C NE 1 +ATOM 2966 C CZ . ARG C 1 33 ? 73.232 -53.425 174.349 1.00 68.29 ? 33 ARG C CZ 1 +ATOM 2967 N NH1 . ARG C 1 33 ? 72.978 -54.707 174.605 1.00 67.82 ? 33 ARG C NH1 1 +ATOM 2968 N NH2 . ARG C 1 33 ? 72.956 -52.925 173.148 1.00 69.98 ? 33 ARG C NH2 1 +ATOM 2969 N N . ALA C 1 34 ? 72.237 -51.296 181.947 1.00 27.54 ? 34 ALA C N 1 +ATOM 2970 C CA . ALA C 1 34 ? 72.677 -50.637 183.173 1.00 25.59 ? 34 ALA C CA 1 +ATOM 2971 C C . ALA C 1 34 ? 74.122 -50.928 183.565 1.00 26.92 ? 34 ALA C C 1 +ATOM 2972 O O . ALA C 1 34 ? 74.501 -52.065 183.858 1.00 28.72 ? 34 ALA C O 1 +ATOM 2973 C CB . ALA C 1 34 ? 71.736 -50.974 184.337 1.00 27.84 ? 34 ALA C CB 1 +ATOM 2974 N N . PRO C 1 35 ? 74.935 -49.862 183.616 1.00 24.82 ? 35 PRO C N 1 +ATOM 2975 C CA . PRO C 1 35 ? 76.352 -49.915 183.959 1.00 23.41 ? 35 PRO C CA 1 +ATOM 2976 C C . PRO C 1 35 ? 76.535 -49.971 185.467 1.00 21.61 ? 35 PRO C C 1 +ATOM 2977 O O . PRO C 1 35 ? 75.704 -49.456 186.223 1.00 26.61 ? 35 PRO C O 1 +ATOM 2978 C CB . PRO C 1 35 ? 76.904 -48.650 183.321 1.00 19.31 ? 35 PRO C CB 1 +ATOM 2979 C CG . PRO C 1 35 ? 75.723 -47.681 183.292 1.00 19.44 ? 35 PRO C CG 1 +ATOM 2980 C CD . PRO C 1 35 ? 74.458 -48.488 183.382 1.00 24.49 ? 35 PRO C CD 1 +ATOM 2981 N N . VAL C 1 36 ? 77.628 -50.607 185.893 1.00 19.80 ? 36 VAL C N 1 +ATOM 2982 C CA . VAL C 1 36 ? 77.963 -50.785 187.305 1.00 16.81 ? 36 VAL C CA 1 +ATOM 2983 C C . VAL C 1 36 ? 77.924 -49.440 188.011 1.00 17.74 ? 36 VAL C C 1 +ATOM 2984 O O . VAL C 1 36 ? 77.546 -49.323 189.184 1.00 17.67 ? 36 VAL C O 1 +ATOM 2985 C CB . VAL C 1 36 ? 79.344 -51.496 187.422 1.00 14.04 ? 36 VAL C CB 1 +ATOM 2986 C CG1 . VAL C 1 36 ? 79.945 -51.271 188.800 1.00 5.69 ? 36 VAL C CG1 1 +ATOM 2987 C CG2 . VAL C 1 36 ? 79.177 -53.013 187.150 1.00 11.86 ? 36 VAL C CG2 1 +ATOM 2988 N N . ALA C 1 37 ? 78.293 -48.424 187.234 1.00 19.40 ? 37 ALA C N 1 +ATOM 2989 C CA . ALA C 1 37 ? 78.311 -47.053 187.648 1.00 21.46 ? 37 ALA C CA 1 +ATOM 2990 C C . ALA C 1 37 ? 78.091 -46.200 186.422 1.00 26.51 ? 37 ALA C C 1 +ATOM 2991 O O . ALA C 1 37 ? 77.512 -46.632 185.414 1.00 38.80 ? 37 ALA C O 1 +ATOM 2992 C CB . ALA C 1 37 ? 79.682 -46.703 188.248 1.00 25.85 ? 37 ALA C CB 1 +ATOM 2993 N N . GLN C 1 38 ? 78.587 -44.967 186.523 1.00 19.11 ? 38 GLN C N 1 +ATOM 2994 C CA . GLN C 1 38 ? 78.614 -43.891 185.507 1.00 26.44 ? 38 GLN C CA 1 +ATOM 2995 C C . GLN C 1 38 ? 79.357 -42.700 186.035 1.00 21.91 ? 38 GLN C C 1 +ATOM 2996 O O . GLN C 1 38 ? 78.851 -41.995 186.898 1.00 15.68 ? 38 GLN C O 1 +ATOM 2997 C CB . GLN C 1 38 ? 77.223 -43.432 185.183 1.00 17.93 ? 38 GLN C CB 1 +ATOM 2998 C CG . GLN C 1 38 ? 76.945 -43.568 183.691 1.00 19.78 ? 38 GLN C CG 1 +ATOM 2999 C CD . GLN C 1 38 ? 76.535 -42.286 183.020 1.00 28.56 ? 38 GLN C CD 1 +ATOM 3000 O OE1 . GLN C 1 38 ? 75.999 -41.402 183.656 1.00 26.04 ? 38 GLN C OE1 1 +ATOM 3001 N NE2 . GLN C 1 38 ? 76.773 -42.185 181.730 1.00 34.51 ? 38 GLN C NE2 1 +ATOM 3002 N N . ALA C 1 39 ? 80.577 -42.473 185.547 1.00 25.07 ? 39 ALA C N 1 +ATOM 3003 C CA . ALA C 1 39 ? 81.378 -41.360 186.044 1.00 26.18 ? 39 ALA C CA 1 +ATOM 3004 C C . ALA C 1 39 ? 80.659 -40.019 186.107 1.00 26.51 ? 39 ALA C C 1 +ATOM 3005 O O . ALA C 1 39 ? 79.983 -39.610 185.168 1.00 24.76 ? 39 ALA C O 1 +ATOM 3006 C CB . ALA C 1 39 ? 82.665 -41.194 185.201 1.00 27.05 ? 39 ALA C CB 1 +ATOM 3007 N N . SER C 1 40 ? 80.793 -39.342 187.238 1.00 28.04 ? 40 SER C N 1 +ATOM 3008 C CA . SER C 1 40 ? 80.207 -38.024 187.402 1.00 31.26 ? 40 SER C CA 1 +ATOM 3009 C C . SER C 1 40 ? 81.447 -37.142 187.348 1.00 31.08 ? 40 SER C C 1 +ATOM 3010 O O . SER C 1 40 ? 82.316 -37.225 188.221 1.00 33.91 ? 40 SER C O 1 +ATOM 3011 C CB . SER C 1 40 ? 79.513 -37.890 188.757 1.00 32.21 ? 40 SER C CB 1 +ATOM 3012 O OG . SER C 1 40 ? 78.557 -36.848 188.729 1.00 41.27 ? 40 SER C OG 1 +ATOM 3013 N N . ARG C 1 41 ? 81.561 -36.334 186.301 1.00 27.91 ? 41 ARG C N 1 +ATOM 3014 C CA . ARG C 1 41 ? 82.733 -35.494 186.164 1.00 27.95 ? 41 ARG C CA 1 +ATOM 3015 C C . ARG C 1 41 ? 82.455 -34.049 185.800 1.00 27.85 ? 41 ARG C C 1 +ATOM 3016 O O . ARG C 1 41 ? 81.532 -33.743 185.049 1.00 30.94 ? 41 ARG C O 1 +ATOM 3017 C CB . ARG C 1 41 ? 83.679 -36.072 185.110 1.00 28.09 ? 41 ARG C CB 1 +ATOM 3018 C CG . ARG C 1 41 ? 83.778 -37.577 185.078 1.00 33.48 ? 41 ARG C CG 1 +ATOM 3019 C CD . ARG C 1 41 ? 84.612 -38.025 183.879 1.00 34.78 ? 41 ARG C CD 1 +ATOM 3020 N NE . ARG C 1 41 ? 85.905 -37.347 183.836 1.00 35.10 ? 41 ARG C NE 1 +ATOM 3021 C CZ . ARG C 1 41 ? 86.607 -37.140 182.726 1.00 36.83 ? 41 ARG C CZ 1 +ATOM 3022 N NH1 . ARG C 1 41 ? 86.148 -37.558 181.552 1.00 37.04 ? 41 ARG C NH1 1 +ATOM 3023 N NH2 . ARG C 1 41 ? 87.768 -36.506 182.790 1.00 41.45 ? 41 ARG C NH2 1 +ATOM 3024 N N . ILE C 1 42 ? 83.277 -33.163 186.343 1.00 26.23 ? 42 ILE C N 1 +ATOM 3025 C CA . ILE C 1 42 ? 83.193 -31.744 186.043 1.00 23.82 ? 42 ILE C CA 1 +ATOM 3026 C C . ILE C 1 42 ? 84.634 -31.287 185.840 1.00 24.71 ? 42 ILE C C 1 +ATOM 3027 O O . ILE C 1 42 ? 85.511 -31.596 186.646 1.00 24.82 ? 42 ILE C O 1 +ATOM 3028 C CB . ILE C 1 42 ? 82.569 -30.943 187.188 1.00 21.70 ? 42 ILE C CB 1 +ATOM 3029 C CG1 . ILE C 1 42 ? 81.095 -31.311 187.338 1.00 15.57 ? 42 ILE C CG1 1 +ATOM 3030 C CG2 . ILE C 1 42 ? 82.709 -29.457 186.906 1.00 13.20 ? 42 ILE C CG2 1 +ATOM 3031 C CD1 . ILE C 1 42 ? 80.473 -30.804 188.613 1.00 16.52 ? 42 ILE C CD1 1 +ATOM 3032 N N . SER C 1 43 ? 84.879 -30.571 184.751 1.00 26.36 ? 43 SER C N 1 +ATOM 3033 C CA . SER C 1 43 ? 86.220 -30.090 184.457 1.00 26.85 ? 43 SER C CA 1 +ATOM 3034 C C . SER C 1 43 ? 86.280 -28.574 184.486 1.00 27.95 ? 43 SER C C 1 +ATOM 3035 O O . SER C 1 43 ? 85.643 -27.902 183.681 1.00 31.28 ? 43 SER C O 1 +ATOM 3036 C CB . SER C 1 43 ? 86.670 -30.582 183.084 1.00 24.25 ? 43 SER C CB 1 +ATOM 3037 O OG . SER C 1 43 ? 86.992 -31.958 183.119 1.00 33.69 ? 43 SER C OG 1 +ATOM 3038 N N . GLY C 1 44 ? 87.047 -28.036 185.422 1.00 27.60 ? 44 GLY C N 1 +ATOM 3039 C CA . GLY C 1 44 ? 87.177 -26.597 185.506 1.00 28.15 ? 44 GLY C CA 1 +ATOM 3040 C C . GLY C 1 44 ? 86.201 -25.948 186.456 1.00 26.76 ? 44 GLY C C 1 +ATOM 3041 O O . GLY C 1 44 ? 85.138 -26.494 186.738 1.00 25.80 ? 44 GLY C O 1 +ATOM 3042 N N . THR C 1 45 ? 86.579 -24.773 186.948 1.00 27.03 ? 45 THR C N 1 +ATOM 3043 C CA . THR C 1 45 ? 85.747 -24.022 187.869 1.00 24.57 ? 45 THR C CA 1 +ATOM 3044 C C . THR C 1 45 ? 84.351 -23.912 187.312 1.00 23.40 ? 45 THR C C 1 +ATOM 3045 O O . THR C 1 45 ? 84.156 -23.499 186.172 1.00 24.68 ? 45 THR C O 1 +ATOM 3046 C CB . THR C 1 45 ? 86.282 -22.611 188.083 1.00 26.19 ? 45 THR C CB 1 +ATOM 3047 O OG1 . THR C 1 45 ? 87.713 -22.638 188.049 1.00 28.73 ? 45 THR C OG1 1 +ATOM 3048 C CG2 . THR C 1 45 ? 85.823 -22.074 189.422 1.00 32.73 ? 45 THR C CG2 1 +ATOM 3049 N N . VAL C 1 46 ? 83.383 -24.294 188.130 1.00 24.54 ? 46 VAL C N 1 +ATOM 3050 C CA . VAL C 1 46 ? 81.981 -24.249 187.760 1.00 22.68 ? 46 VAL C CA 1 +ATOM 3051 C C . VAL C 1 46 ? 81.624 -22.883 187.148 1.00 21.47 ? 46 VAL C C 1 +ATOM 3052 O O . VAL C 1 46 ? 81.950 -21.839 187.710 1.00 24.02 ? 46 VAL C O 1 +ATOM 3053 C CB . VAL C 1 46 ? 81.137 -24.540 189.010 1.00 22.40 ? 46 VAL C CB 1 +ATOM 3054 C CG1 . VAL C 1 46 ? 79.899 -23.694 189.019 1.00 30.26 ? 46 VAL C CG1 1 +ATOM 3055 C CG2 . VAL C 1 46 ? 80.801 -26.019 189.061 1.00 18.97 ? 46 VAL C CG2 1 +ATOM 3056 N N . PRO C 1 47 ? 80.937 -22.882 185.990 1.00 19.21 ? 47 PRO C N 1 +ATOM 3057 C CA . PRO C 1 47 ? 80.519 -21.675 185.263 1.00 18.87 ? 47 PRO C CA 1 +ATOM 3058 C C . PRO C 1 47 ? 79.780 -20.649 186.111 1.00 27.06 ? 47 PRO C C 1 +ATOM 3059 O O . PRO C 1 47 ? 79.002 -20.998 187.001 1.00 30.03 ? 47 PRO C O 1 +ATOM 3060 C CB . PRO C 1 47 ? 79.632 -22.209 184.148 1.00 14.15 ? 47 PRO C CB 1 +ATOM 3061 C CG . PRO C 1 47 ? 80.033 -23.604 183.973 1.00 20.17 ? 47 PRO C CG 1 +ATOM 3062 C CD . PRO C 1 47 ? 80.473 -24.105 185.318 1.00 24.50 ? 47 PRO C CD 1 +ATOM 3063 N N . GLY C 1 48 ? 80.017 -19.378 185.808 1.00 31.23 ? 48 GLY C N 1 +ATOM 3064 C CA . GLY C 1 48 ? 79.388 -18.301 186.546 1.00 35.59 ? 48 GLY C CA 1 +ATOM 3065 C C . GLY C 1 48 ? 80.104 -17.001 186.239 1.00 40.58 ? 48 GLY C C 1 +ATOM 3066 O O . GLY C 1 48 ? 81.009 -16.987 185.406 1.00 43.29 ? 48 GLY C O 1 +ATOM 3067 N N . PRO C 1 49 ? 79.747 -15.898 186.912 1.00 42.09 ? 49 PRO C N 1 +ATOM 3068 C CA . PRO C 1 49 ? 80.378 -14.600 186.672 1.00 42.73 ? 49 PRO C CA 1 +ATOM 3069 C C . PRO C 1 49 ? 81.894 -14.522 186.844 1.00 48.74 ? 49 PRO C C 1 +ATOM 3070 O O . PRO C 1 49 ? 82.584 -13.909 186.019 1.00 59.27 ? 49 PRO C O 1 +ATOM 3071 C CB . PRO C 1 49 ? 79.644 -13.661 187.628 1.00 40.02 ? 49 PRO C CB 1 +ATOM 3072 C CG . PRO C 1 49 ? 78.367 -14.356 187.941 1.00 41.04 ? 49 PRO C CG 1 +ATOM 3073 C CD . PRO C 1 49 ? 78.713 -15.810 187.953 1.00 44.18 ? 49 PRO C CD 1 +ATOM 3074 N N . LEU C 1 50 ? 82.432 -15.130 187.894 1.00 41.37 ? 50 LEU C N 1 +ATOM 3075 C CA . LEU C 1 50 ? 83.874 -15.040 188.091 1.00 41.91 ? 50 LEU C CA 1 +ATOM 3076 C C . LEU C 1 50 ? 84.558 -16.400 188.103 1.00 42.87 ? 50 LEU C C 1 +ATOM 3077 O O . LEU C 1 50 ? 85.194 -16.787 189.093 1.00 44.52 ? 50 LEU C O 1 +ATOM 3078 C CB . LEU C 1 50 ? 84.167 -14.277 189.388 1.00 40.77 ? 50 LEU C CB 1 +ATOM 3079 C CG . LEU C 1 50 ? 83.296 -13.034 189.635 1.00 34.36 ? 50 LEU C CG 1 +ATOM 3080 C CD1 . LEU C 1 50 ? 83.287 -12.690 191.114 1.00 30.16 ? 50 LEU C CD1 1 +ATOM 3081 C CD2 . LEU C 1 50 ? 83.813 -11.866 188.816 1.00 22.95 ? 50 LEU C CD2 1 +ATOM 3082 N N . SER C 1 51 ? 84.438 -17.114 186.985 1.00 40.87 ? 51 SER C N 1 +ATOM 3083 C CA . SER C 1 51 ? 85.016 -18.449 186.857 1.00 37.54 ? 51 SER C CA 1 +ATOM 3084 C C . SER C 1 51 ? 86.173 -18.517 185.869 1.00 35.86 ? 51 SER C C 1 +ATOM 3085 O O . SER C 1 51 ? 86.934 -19.488 185.865 1.00 40.36 ? 51 SER C O 1 +ATOM 3086 C CB . SER C 1 51 ? 83.936 -19.443 186.433 1.00 33.46 ? 51 SER C CB 1 +ATOM 3087 O OG . SER C 1 51 ? 83.023 -18.830 185.540 1.00 33.45 ? 51 SER C OG 1 +ATOM 3088 N N . SER C 1 52 ? 86.302 -17.493 185.033 1.00 31.70 ? 52 SER C N 1 +ATOM 3089 C CA . SER C 1 52 ? 87.372 -17.448 184.046 1.00 32.40 ? 52 SER C CA 1 +ATOM 3090 C C . SER C 1 52 ? 88.734 -17.489 184.735 1.00 34.80 ? 52 SER C C 1 +ATOM 3091 O O . SER C 1 52 ? 88.863 -17.075 185.888 1.00 36.78 ? 52 SER C O 1 +ATOM 3092 C CB . SER C 1 52 ? 87.251 -16.173 183.216 1.00 31.28 ? 52 SER C CB 1 +ATOM 3093 O OG . SER C 1 52 ? 86.335 -15.273 183.817 1.00 40.53 ? 52 SER C OG 1 +ATOM 3094 N N . ASN C 1 53 ? 89.743 -18.003 184.032 1.00 37.01 ? 53 ASN C N 1 +ATOM 3095 C CA . ASN C 1 53 ? 91.097 -18.089 184.575 1.00 34.32 ? 53 ASN C CA 1 +ATOM 3096 C C . ASN C 1 53 ? 91.488 -16.692 185.036 1.00 34.93 ? 53 ASN C C 1 +ATOM 3097 O O . ASN C 1 53 ? 92.010 -16.508 186.139 1.00 31.58 ? 53 ASN C O 1 +ATOM 3098 C CB . ASN C 1 53 ? 92.075 -18.578 183.498 1.00 39.01 ? 53 ASN C CB 1 +ATOM 3099 C CG . ASN C 1 53 ? 93.421 -19.007 184.071 1.00 44.53 ? 53 ASN C CG 1 +ATOM 3100 O OD1 . ASN C 1 53 ? 94.429 -19.078 183.358 1.00 41.49 ? 53 ASN C OD1 1 +ATOM 3101 N ND2 . ASN C 1 53 ? 93.441 -19.298 185.368 1.00 56.86 ? 53 ASN C ND2 1 +ATOM 3102 N N . THR C 1 54 ? 91.234 -15.710 184.173 1.00 33.67 ? 54 THR C N 1 +ATOM 3103 C CA . THR C 1 54 ? 91.525 -14.318 184.487 1.00 35.84 ? 54 THR C CA 1 +ATOM 3104 C C . THR C 1 54 ? 90.284 -13.489 184.197 1.00 37.72 ? 54 THR C C 1 +ATOM 3105 O O . THR C 1 54 ? 89.406 -13.907 183.445 1.00 39.86 ? 54 THR C O 1 +ATOM 3106 C CB . THR C 1 54 ? 92.695 -13.746 183.651 1.00 34.43 ? 54 THR C CB 1 +ATOM 3107 O OG1 . THR C 1 54 ? 92.184 -13.225 182.424 1.00 31.37 ? 54 THR C OG1 1 +ATOM 3108 C CG2 . THR C 1 54 ? 93.735 -14.814 183.353 1.00 38.03 ? 54 THR C CG2 1 +ATOM 3109 N N . TRP C 1 55 ? 90.228 -12.309 184.802 1.00 41.09 ? 55 TRP C N 1 +ATOM 3110 C CA . TRP C 1 55 ? 89.106 -11.397 184.649 1.00 38.49 ? 55 TRP C CA 1 +ATOM 3111 C C . TRP C 1 55 ? 89.635 -9.973 184.805 1.00 34.76 ? 55 TRP C C 1 +ATOM 3112 O O . TRP C 1 55 ? 90.197 -9.622 185.843 1.00 35.92 ? 55 TRP C O 1 +ATOM 3113 C CB . TRP C 1 55 ? 88.063 -11.693 185.732 1.00 45.54 ? 55 TRP C CB 1 +ATOM 3114 C CG . TRP C 1 55 ? 86.872 -10.790 185.721 1.00 59.02 ? 55 TRP C CG 1 +ATOM 3115 C CD1 . TRP C 1 55 ? 86.737 -9.593 186.369 1.00 62.68 ? 55 TRP C CD1 1 +ATOM 3116 C CD2 . TRP C 1 55 ? 85.634 -11.021 185.046 1.00 70.17 ? 55 TRP C CD2 1 +ATOM 3117 N NE1 . TRP C 1 55 ? 85.490 -9.065 186.140 1.00 62.30 ? 55 TRP C NE1 1 +ATOM 3118 C CE2 . TRP C 1 55 ? 84.791 -9.922 185.330 1.00 72.99 ? 55 TRP C CE2 1 +ATOM 3119 C CE3 . TRP C 1 55 ? 85.151 -12.053 184.228 1.00 78.06 ? 55 TRP C CE3 1 +ATOM 3120 C CZ2 . TRP C 1 55 ? 83.489 -9.826 184.822 1.00 81.47 ? 55 TRP C CZ2 1 +ATOM 3121 C CZ3 . TRP C 1 55 ? 83.854 -11.958 183.722 1.00 82.37 ? 55 TRP C CZ3 1 +ATOM 3122 C CH2 . TRP C 1 55 ? 83.039 -10.851 184.023 1.00 83.19 ? 55 TRP C CH2 1 +ATOM 3123 N N . PRO C 1 56 ? 89.481 -9.137 183.768 1.00 31.00 ? 56 PRO C N 1 +ATOM 3124 C CA . PRO C 1 56 ? 89.957 -7.754 183.839 1.00 28.22 ? 56 PRO C CA 1 +ATOM 3125 C C . PRO C 1 56 ? 88.853 -6.882 184.411 1.00 26.57 ? 56 PRO C C 1 +ATOM 3126 O O . PRO C 1 56 ? 87.684 -7.085 184.093 1.00 28.20 ? 56 PRO C O 1 +ATOM 3127 C CB . PRO C 1 56 ? 90.231 -7.409 182.387 1.00 21.25 ? 56 PRO C CB 1 +ATOM 3128 C CG . PRO C 1 56 ? 89.156 -8.155 181.660 1.00 21.74 ? 56 PRO C CG 1 +ATOM 3129 C CD . PRO C 1 56 ? 88.864 -9.419 182.462 1.00 26.56 ? 56 PRO C CD 1 +ATOM 3130 N N . LEU C 1 57 ? 89.208 -5.920 185.252 1.00 25.30 ? 57 LEU C N 1 +ATOM 3131 C CA . LEU C 1 57 ? 88.197 -5.047 185.821 1.00 26.26 ? 57 LEU C CA 1 +ATOM 3132 C C . LEU C 1 57 ? 88.668 -3.610 185.960 1.00 27.50 ? 57 LEU C C 1 +ATOM 3133 O O . LEU C 1 57 ? 89.763 -3.342 186.445 1.00 28.93 ? 57 LEU C O 1 +ATOM 3134 C CB . LEU C 1 57 ? 87.721 -5.602 187.168 1.00 27.20 ? 57 LEU C CB 1 +ATOM 3135 C CG . LEU C 1 57 ? 88.248 -5.094 188.508 1.00 27.12 ? 57 LEU C CG 1 +ATOM 3136 C CD1 . LEU C 1 57 ? 87.801 -3.667 188.776 1.00 26.74 ? 57 LEU C CD1 1 +ATOM 3137 C CD2 . LEU C 1 57 ? 87.706 -6.011 189.589 1.00 30.17 ? 57 LEU C CD2 1 +ATOM 3138 N N . HIS C 1 58 ? 87.828 -2.693 185.499 1.00 29.56 ? 58 HIS C N 1 +ATOM 3139 C CA . HIS C 1 58 ? 88.106 -1.270 185.563 1.00 30.58 ? 58 HIS C CA 1 +ATOM 3140 C C . HIS C 1 58 ? 86.982 -0.678 186.401 1.00 26.88 ? 58 HIS C C 1 +ATOM 3141 O O . HIS C 1 58 ? 85.834 -1.095 186.279 1.00 33.90 ? 58 HIS C O 1 +ATOM 3142 C CB . HIS C 1 58 ? 88.094 -0.661 184.155 1.00 37.30 ? 58 HIS C CB 1 +ATOM 3143 C CG . HIS C 1 58 ? 88.192 0.837 184.145 1.00 62.55 ? 58 HIS C CG 1 +ATOM 3144 N ND1 . HIS C 1 58 ? 89.397 1.507 184.221 1.00 71.16 ? 58 HIS C ND1 1 +ATOM 3145 C CD2 . HIS C 1 58 ? 87.236 1.795 184.085 1.00 67.41 ? 58 HIS C CD2 1 +ATOM 3146 C CE1 . HIS C 1 58 ? 89.178 2.811 184.207 1.00 68.53 ? 58 HIS C CE1 1 +ATOM 3147 N NE2 . HIS C 1 58 ? 87.874 3.012 184.125 1.00 70.55 ? 58 HIS C NE2 1 +ATOM 3148 N N . SER C 1 59 ? 87.297 0.282 187.259 1.00 22.17 ? 59 SER C N 1 +ATOM 3149 C CA . SER C 1 59 ? 86.265 0.883 188.085 1.00 21.36 ? 59 SER C CA 1 +ATOM 3150 C C . SER C 1 59 ? 86.718 2.170 188.762 1.00 22.04 ? 59 SER C C 1 +ATOM 3151 O O . SER C 1 59 ? 87.914 2.434 188.885 1.00 22.63 ? 59 SER C O 1 +ATOM 3152 C CB . SER C 1 59 ? 85.805 -0.130 189.143 1.00 21.70 ? 59 SER C CB 1 +ATOM 3153 O OG . SER C 1 59 ? 85.154 0.494 190.243 1.00 26.64 ? 59 SER C OG 1 +ATOM 3154 N N . VAL C 1 60 ? 85.750 2.984 189.170 1.00 20.09 ? 60 VAL C N 1 +ATOM 3155 C CA . VAL C 1 60 ? 86.039 4.220 189.883 1.00 20.96 ? 60 VAL C CA 1 +ATOM 3156 C C . VAL C 1 60 ? 85.655 3.898 191.322 1.00 20.40 ? 60 VAL C C 1 +ATOM 3157 O O . VAL C 1 60 ? 84.563 3.394 191.574 1.00 25.63 ? 60 VAL C O 1 +ATOM 3158 C CB . VAL C 1 60 ? 85.184 5.395 189.368 1.00 17.72 ? 60 VAL C CB 1 +ATOM 3159 C CG1 . VAL C 1 60 ? 85.208 6.538 190.376 1.00 15.63 ? 60 VAL C CG1 1 +ATOM 3160 C CG2 . VAL C 1 60 ? 85.715 5.867 188.032 1.00 16.96 ? 60 VAL C CG2 1 +ATOM 3161 N N . GLU C 1 61 ? 86.550 4.159 192.264 1.00 19.24 ? 61 GLU C N 1 +ATOM 3162 C CA . GLU C 1 61 ? 86.254 3.851 193.653 1.00 25.64 ? 61 GLU C CA 1 +ATOM 3163 C C . GLU C 1 61 ? 86.627 4.990 194.578 1.00 23.45 ? 61 GLU C C 1 +ATOM 3164 O O . GLU C 1 61 ? 87.750 5.474 194.554 1.00 28.99 ? 61 GLU C O 1 +ATOM 3165 C CB . GLU C 1 61 ? 86.990 2.576 194.077 1.00 27.60 ? 61 GLU C CB 1 +ATOM 3166 C CG . GLU C 1 61 ? 86.283 1.283 193.662 1.00 44.09 ? 61 GLU C CG 1 +ATOM 3167 C CD . GLU C 1 61 ? 84.985 1.053 194.422 1.00 56.10 ? 61 GLU C CD 1 +ATOM 3168 O OE1 . GLU C 1 61 ? 85.041 0.564 195.576 1.00 56.73 ? 61 GLU C OE1 1 +ATOM 3169 O OE2 . GLU C 1 61 ? 83.907 1.364 193.863 1.00 62.57 ? 61 GLU C OE2 1 +ATOM 3170 N N . PHE C 1 62 ? 85.682 5.431 195.393 1.00 22.10 ? 62 PHE C N 1 +ATOM 3171 C CA . PHE C 1 62 ? 85.985 6.507 196.313 1.00 19.42 ? 62 PHE C CA 1 +ATOM 3172 C C . PHE C 1 62 ? 87.055 6.000 197.266 1.00 20.34 ? 62 PHE C C 1 +ATOM 3173 O O . PHE C 1 62 ? 86.878 4.986 197.934 1.00 21.87 ? 62 PHE C O 1 +ATOM 3174 C CB . PHE C 1 62 ? 84.745 6.915 197.095 1.00 13.71 ? 62 PHE C CB 1 +ATOM 3175 C CG . PHE C 1 62 ? 85.035 7.850 198.221 1.00 14.93 ? 62 PHE C CG 1 +ATOM 3176 C CD1 . PHE C 1 62 ? 85.166 9.217 197.989 1.00 15.83 ? 62 PHE C CD1 1 +ATOM 3177 C CD2 . PHE C 1 62 ? 85.194 7.366 199.516 1.00 11.77 ? 62 PHE C CD2 1 +ATOM 3178 C CE1 . PHE C 1 62 ? 85.446 10.093 199.034 1.00 14.46 ? 62 PHE C CE1 1 +ATOM 3179 C CE2 . PHE C 1 62 ? 85.474 8.227 200.569 1.00 6.62 ? 62 PHE C CE2 1 +ATOM 3180 C CZ . PHE C 1 62 ? 85.602 9.597 200.329 1.00 16.27 ? 62 PHE C CZ 1 +ATOM 3181 N N . LEU C 1 63 ? 88.170 6.710 197.320 1.00 23.51 ? 63 LEU C N 1 +ATOM 3182 C CA . LEU C 1 63 ? 89.267 6.331 198.187 1.00 22.19 ? 63 LEU C CA 1 +ATOM 3183 C C . LEU C 1 63 ? 89.117 6.928 199.579 1.00 22.01 ? 63 LEU C C 1 +ATOM 3184 O O . LEU C 1 63 ? 89.064 6.197 200.559 1.00 26.07 ? 63 LEU C O 1 +ATOM 3185 C CB . LEU C 1 63 ? 90.586 6.792 197.580 1.00 23.93 ? 63 LEU C CB 1 +ATOM 3186 C CG . LEU C 1 63 ? 91.825 6.308 198.308 1.00 25.66 ? 63 LEU C CG 1 +ATOM 3187 C CD1 . LEU C 1 63 ? 91.823 4.788 198.334 1.00 33.12 ? 63 LEU C CD1 1 +ATOM 3188 C CD2 . LEU C 1 63 ? 93.055 6.846 197.598 1.00 28.04 ? 63 LEU C CD2 1 +ATOM 3189 N N . ALA C 1 64 ? 89.041 8.251 199.667 1.00 23.34 ? 64 ALA C N 1 +ATOM 3190 C CA . ALA C 1 64 ? 88.917 8.895 200.962 1.00 22.86 ? 64 ALA C CA 1 +ATOM 3191 C C . ALA C 1 64 ? 88.785 10.407 200.894 1.00 24.89 ? 64 ALA C C 1 +ATOM 3192 O O . ALA C 1 64 ? 88.837 11.023 199.831 1.00 28.36 ? 64 ALA C O 1 +ATOM 3193 C CB . ALA C 1 64 ? 90.115 8.527 201.815 1.00 18.57 ? 64 ALA C CB 1 +ATOM 3194 N N . ASP C 1 65 ? 88.592 11.020 202.063 1.00 26.19 ? 65 ASP C N 1 +ATOM 3195 C CA . ASP C 1 65 ? 88.488 12.476 202.163 1.00 28.60 ? 65 ASP C CA 1 +ATOM 3196 C C . ASP C 1 65 ? 89.901 13.017 202.219 1.00 29.94 ? 65 ASP C C 1 +ATOM 3197 O O . ASP C 1 65 ? 90.796 12.369 202.754 1.00 33.05 ? 65 ASP C O 1 +ATOM 3198 C CB . ASP C 1 65 ? 87.776 12.885 203.471 1.00 30.57 ? 65 ASP C CB 1 +ATOM 3199 C CG . ASP C 1 65 ? 86.279 12.883 203.349 1.00 36.09 ? 65 ASP C CG 1 +ATOM 3200 O OD1 . ASP C 1 65 ? 85.770 12.329 202.362 1.00 44.92 ? 65 ASP C OD1 1 +ATOM 3201 O OD2 . ASP C 1 65 ? 85.621 13.436 204.244 1.00 37.23 ? 65 ASP C OD2 1 +ATOM 3202 N N . PHE C 1 66 ? 90.127 14.189 201.644 1.00 31.12 ? 66 PHE C N 1 +ATOM 3203 C CA . PHE C 1 66 ? 91.457 14.767 201.743 1.00 29.56 ? 66 PHE C CA 1 +ATOM 3204 C C . PHE C 1 66 ? 91.421 15.479 203.106 1.00 30.97 ? 66 PHE C C 1 +ATOM 3205 O O . PHE C 1 66 ? 90.963 16.619 203.205 1.00 27.72 ? 66 PHE C O 1 +ATOM 3206 C CB . PHE C 1 66 ? 91.695 15.754 200.598 1.00 27.71 ? 66 PHE C CB 1 +ATOM 3207 C CG . PHE C 1 66 ? 92.876 16.654 200.803 1.00 29.00 ? 66 PHE C CG 1 +ATOM 3208 C CD1 . PHE C 1 66 ? 94.089 16.154 201.270 1.00 28.41 ? 66 PHE C CD1 1 +ATOM 3209 C CD2 . PHE C 1 66 ? 92.759 18.020 200.585 1.00 27.11 ? 66 PHE C CD2 1 +ATOM 3210 C CE1 . PHE C 1 66 ? 95.173 17.007 201.519 1.00 27.13 ? 66 PHE C CE1 1 +ATOM 3211 C CE2 . PHE C 1 66 ? 93.833 18.881 200.831 1.00 31.55 ? 66 PHE C CE2 1 +ATOM 3212 C CZ . PHE C 1 66 ? 95.041 18.370 201.304 1.00 31.77 ? 66 PHE C CZ 1 +ATOM 3213 N N . LYS C 1 67 ? 91.835 14.779 204.161 1.00 34.77 ? 67 LYS C N 1 +ATOM 3214 C CA . LYS C 1 67 ? 91.837 15.351 205.508 1.00 38.00 ? 67 LYS C CA 1 +ATOM 3215 C C . LYS C 1 67 ? 93.051 16.237 205.694 1.00 39.05 ? 67 LYS C C 1 +ATOM 3216 O O . LYS C 1 67 ? 94.177 15.827 205.434 1.00 56.87 ? 67 LYS C O 1 +ATOM 3217 C CB . LYS C 1 67 ? 91.856 14.260 206.585 1.00 50.61 ? 67 LYS C CB 1 +ATOM 3218 C CG . LYS C 1 67 ? 90.862 14.496 207.709 1.00 56.91 ? 67 LYS C CG 1 +ATOM 3219 C CD . LYS C 1 67 ? 89.688 13.541 207.582 1.00 58.29 ? 67 LYS C CD 1 +ATOM 3220 C CE . LYS C 1 67 ? 89.707 12.506 208.693 1.00 63.11 ? 67 LYS C CE 1 +ATOM 3221 N NZ . LYS C 1 67 ? 88.794 11.365 208.382 1.00 66.25 ? 67 LYS C NZ 1 +ATOM 3222 N N . ARG C 1 68 ? 92.821 17.455 206.154 1.00 29.59 ? 68 ARG C N 1 +ATOM 3223 C CA . ARG C 1 68 ? 93.899 18.404 206.386 1.00 30.51 ? 68 ARG C CA 1 +ATOM 3224 C C . ARG C 1 68 ? 94.106 18.608 207.887 1.00 32.26 ? 68 ARG C C 1 +ATOM 3225 O O . ARG C 1 68 ? 93.301 19.280 208.532 1.00 26.56 ? 68 ARG C O 1 +ATOM 3226 C CB . ARG C 1 68 ? 93.540 19.735 205.747 1.00 20.70 ? 68 ARG C CB 1 +ATOM 3227 C CG . ARG C 1 68 ? 94.607 20.288 204.862 1.00 21.16 ? 68 ARG C CG 1 +ATOM 3228 C CD . ARG C 1 68 ? 94.001 21.051 203.708 1.00 18.83 ? 68 ARG C CD 1 +ATOM 3229 N NE . ARG C 1 68 ? 93.139 22.141 204.166 1.00 21.98 ? 68 ARG C NE 1 +ATOM 3230 C CZ . ARG C 1 68 ? 93.243 23.399 203.749 1.00 21.89 ? 68 ARG C CZ 1 +ATOM 3231 N NH1 . ARG C 1 68 ? 94.173 23.729 202.862 1.00 26.72 ? 68 ARG C NH1 1 +ATOM 3232 N NH2 . ARG C 1 68 ? 92.410 24.324 204.202 1.00 19.72 ? 68 ARG C NH2 1 +ATOM 3233 N N . SER C 1 69 ? 95.172 18.038 208.448 1.00 37.54 ? 69 SER C N 1 +ATOM 3234 C CA . SER C 1 69 ? 95.428 18.185 209.887 1.00 38.94 ? 69 SER C CA 1 +ATOM 3235 C C . SER C 1 69 ? 95.870 19.597 210.238 1.00 41.50 ? 69 SER C C 1 +ATOM 3236 O O . SER C 1 69 ? 96.536 20.265 209.449 1.00 46.40 ? 69 SER C O 1 +ATOM 3237 C CB . SER C 1 69 ? 96.495 17.190 210.363 1.00 39.48 ? 69 SER C CB 1 +ATOM 3238 O OG . SER C 1 69 ? 96.867 17.446 211.711 1.00 37.53 ? 69 SER C OG 1 +ATOM 3239 N N . SER C 1 70 ? 95.497 20.056 211.425 1.00 40.60 ? 70 SER C N 1 +ATOM 3240 C CA . SER C 1 70 ? 95.874 21.398 211.852 1.00 44.05 ? 70 SER C CA 1 +ATOM 3241 C C . SER C 1 70 ? 97.046 21.348 212.816 1.00 40.93 ? 70 SER C C 1 +ATOM 3242 O O . SER C 1 70 ? 97.523 22.380 213.280 1.00 42.92 ? 70 SER C O 1 +ATOM 3243 C CB . SER C 1 70 ? 94.696 22.089 212.530 1.00 48.68 ? 70 SER C CB 1 +ATOM 3244 O OG . SER C 1 70 ? 93.865 21.135 213.169 1.00 68.88 ? 70 SER C OG 1 +ATOM 3245 N N . THR C 1 71 ? 97.511 20.142 213.108 1.00 37.72 ? 71 THR C N 1 +ATOM 3246 C CA . THR C 1 71 ? 98.622 19.964 214.026 1.00 36.66 ? 71 THR C CA 1 +ATOM 3247 C C . THR C 1 71 ? 99.766 19.168 213.415 1.00 35.92 ? 71 THR C C 1 +ATOM 3248 O O . THR C 1 71 ? 100.931 19.446 213.683 1.00 38.58 ? 71 THR C O 1 +ATOM 3249 C CB . THR C 1 71 ? 98.160 19.255 215.307 1.00 35.69 ? 71 THR C CB 1 +ATOM 3250 O OG1 . THR C 1 71 ? 97.634 17.962 214.980 1.00 35.72 ? 71 THR C OG1 1 +ATOM 3251 C CG2 . THR C 1 71 ? 97.088 20.071 215.997 1.00 33.89 ? 71 THR C CG2 1 +ATOM 3252 N N . SER C 1 72 ? 99.439 18.178 212.596 1.00 32.32 ? 72 SER C N 1 +ATOM 3253 C CA . SER C 1 72 ? 100.464 17.357 211.973 1.00 31.91 ? 72 SER C CA 1 +ATOM 3254 C C . SER C 1 72 ? 100.783 17.799 210.549 1.00 33.69 ? 72 SER C C 1 +ATOM 3255 O O . SER C 1 72 ? 99.914 18.287 209.826 1.00 35.11 ? 72 SER C O 1 +ATOM 3256 C CB . SER C 1 72 ? 100.023 15.896 211.965 1.00 33.13 ? 72 SER C CB 1 +ATOM 3257 O OG . SER C 1 72 ? 100.922 15.098 211.216 1.00 41.52 ? 72 SER C OG 1 +ATOM 3258 N N . ALA C 1 73 ? 102.040 17.626 210.153 1.00 31.51 ? 73 ALA C N 1 +ATOM 3259 C CA . ALA C 1 73 ? 102.476 17.983 208.811 1.00 29.93 ? 73 ALA C CA 1 +ATOM 3260 C C . ALA C 1 73 ? 102.691 16.694 208.035 1.00 32.77 ? 73 ALA C C 1 +ATOM 3261 O O . ALA C 1 73 ? 102.927 16.709 206.825 1.00 33.66 ? 73 ALA C O 1 +ATOM 3262 C CB . ALA C 1 73 ? 103.768 18.766 208.876 1.00 28.23 ? 73 ALA C CB 1 +ATOM 3263 N N . ASP C 1 74 ? 102.601 15.579 208.753 1.00 34.72 ? 74 ASP C N 1 +ATOM 3264 C CA . ASP C 1 74 ? 102.794 14.254 208.180 1.00 34.48 ? 74 ASP C CA 1 +ATOM 3265 C C . ASP C 1 74 ? 101.759 13.891 207.137 1.00 30.12 ? 74 ASP C C 1 +ATOM 3266 O O . ASP C 1 74 ? 100.583 14.221 207.270 1.00 31.71 ? 74 ASP C O 1 +ATOM 3267 C CB . ASP C 1 74 ? 102.779 13.210 209.285 1.00 39.34 ? 74 ASP C CB 1 +ATOM 3268 C CG . ASP C 1 74 ? 104.159 12.881 209.770 1.00 53.65 ? 74 ASP C CG 1 +ATOM 3269 O OD1 . ASP C 1 74 ? 104.919 12.258 208.991 1.00 62.73 ? 74 ASP C OD1 1 +ATOM 3270 O OD2 . ASP C 1 74 ? 104.487 13.250 210.919 1.00 57.94 ? 74 ASP C OD2 1 +ATOM 3271 N N . ALA C 1 75 ? 102.205 13.202 206.095 1.00 24.52 ? 75 ALA C N 1 +ATOM 3272 C CA . ALA C 1 75 ? 101.306 12.793 205.030 1.00 21.22 ? 75 ALA C CA 1 +ATOM 3273 C C . ALA C 1 75 ? 100.497 11.601 205.494 1.00 22.63 ? 75 ALA C C 1 +ATOM 3274 O O . ALA C 1 75 ? 100.917 10.861 206.385 1.00 24.97 ? 75 ALA C O 1 +ATOM 3275 C CB . ALA C 1 75 ? 102.095 12.423 203.792 1.00 14.83 ? 75 ALA C CB 1 +ATOM 3276 N N . THR C 1 76 ? 99.326 11.423 204.897 1.00 21.94 ? 76 THR C N 1 +ATOM 3277 C CA . THR C 1 76 ? 98.488 10.290 205.232 1.00 19.09 ? 76 THR C CA 1 +ATOM 3278 C C . THR C 1 76 ? 98.706 9.247 204.152 1.00 22.41 ? 76 THR C C 1 +ATOM 3279 O O . THR C 1 76 ? 98.782 9.558 202.963 1.00 25.57 ? 76 THR C O 1 +ATOM 3280 C CB . THR C 1 76 ? 97.022 10.678 205.288 1.00 18.54 ? 76 THR C CB 1 +ATOM 3281 O OG1 . THR C 1 76 ? 96.773 11.359 206.520 1.00 21.04 ? 76 THR C OG1 1 +ATOM 3282 C CG2 . THR C 1 76 ? 96.139 9.443 205.209 1.00 16.69 ? 76 THR C CG2 1 +ATOM 3283 N N . THR C 1 77 ? 98.799 8.003 204.585 1.00 21.88 ? 77 THR C N 1 +ATOM 3284 C CA . THR C 1 77 ? 99.059 6.885 203.706 1.00 20.06 ? 77 THR C CA 1 +ATOM 3285 C C . THR C 1 77 ? 97.811 6.061 203.373 1.00 22.45 ? 77 THR C C 1 +ATOM 3286 O O . THR C 1 77 ? 96.907 5.925 204.196 1.00 27.39 ? 77 THR C O 1 +ATOM 3287 C CB . THR C 1 77 ? 100.122 6.012 204.383 1.00 22.26 ? 77 THR C CB 1 +ATOM 3288 O OG1 . THR C 1 77 ? 101.395 6.303 203.800 1.00 26.79 ? 77 THR C OG1 1 +ATOM 3289 C CG2 . THR C 1 77 ? 99.784 4.525 204.272 1.00 32.05 ? 77 THR C CG2 1 +ATOM 3290 N N . TYR C 1 78 ? 97.765 5.514 202.163 1.00 18.84 ? 78 TYR C N 1 +ATOM 3291 C CA . TYR C 1 78 ? 96.639 4.684 201.730 1.00 15.52 ? 78 TYR C CA 1 +ATOM 3292 C C . TYR C 1 78 ? 97.201 3.478 200.981 1.00 15.07 ? 78 TYR C C 1 +ATOM 3293 O O . TYR C 1 78 ? 97.880 3.640 199.968 1.00 22.37 ? 78 TYR C O 1 +ATOM 3294 C CB . TYR C 1 78 ? 95.711 5.485 200.809 1.00 18.01 ? 78 TYR C CB 1 +ATOM 3295 C CG . TYR C 1 78 ? 95.072 6.679 201.481 1.00 25.96 ? 78 TYR C CG 1 +ATOM 3296 C CD1 . TYR C 1 78 ? 93.957 6.525 202.300 1.00 25.70 ? 78 TYR C CD1 1 +ATOM 3297 C CD2 . TYR C 1 78 ? 95.608 7.960 201.333 1.00 29.92 ? 78 TYR C CD2 1 +ATOM 3298 C CE1 . TYR C 1 78 ? 93.389 7.613 202.959 1.00 27.25 ? 78 TYR C CE1 1 +ATOM 3299 C CE2 . TYR C 1 78 ? 95.045 9.061 201.991 1.00 26.81 ? 78 TYR C CE2 1 +ATOM 3300 C CZ . TYR C 1 78 ? 93.938 8.876 202.804 1.00 29.11 ? 78 TYR C CZ 1 +ATOM 3301 O OH . TYR C 1 78 ? 93.377 9.946 203.465 1.00 31.11 ? 78 TYR C OH 1 +ATOM 3302 N N . ASP C 1 79 ? 96.933 2.272 201.473 1.00 13.32 ? 79 ASP C N 1 +ATOM 3303 C CA . ASP C 1 79 ? 97.444 1.064 200.825 1.00 14.67 ? 79 ASP C CA 1 +ATOM 3304 C C . ASP C 1 79 ? 96.692 0.742 199.542 1.00 16.38 ? 79 ASP C C 1 +ATOM 3305 O O . ASP C 1 79 ? 95.489 0.474 199.566 1.00 15.18 ? 79 ASP C O 1 +ATOM 3306 C CB . ASP C 1 79 ? 97.358 -0.128 201.771 1.00 17.00 ? 79 ASP C CB 1 +ATOM 3307 C CG . ASP C 1 79 ? 98.058 0.122 203.090 1.00 23.66 ? 79 ASP C CG 1 +ATOM 3308 O OD1 . ASP C 1 79 ? 99.160 0.720 203.100 1.00 21.51 ? 79 ASP C OD1 1 +ATOM 3309 O OD2 . ASP C 1 79 ? 97.494 -0.285 204.126 1.00 29.03 ? 79 ASP C OD2 1 +ATOM 3310 N N . CYS C 1 80 ? 97.411 0.764 198.424 1.00 19.67 ? 80 CYS C N 1 +ATOM 3311 C CA . CYS C 1 80 ? 96.822 0.489 197.116 1.00 25.13 ? 80 CYS C CA 1 +ATOM 3312 C C . CYS C 1 80 ? 96.653 -0.997 196.884 1.00 28.13 ? 80 CYS C C 1 +ATOM 3313 O O . CYS C 1 80 ? 97.403 -1.621 196.130 1.00 32.49 ? 80 CYS C O 1 +ATOM 3314 C CB . CYS C 1 80 ? 97.694 1.094 196.030 1.00 20.48 ? 80 CYS C CB 1 +ATOM 3315 S SG . CYS C 1 80 ? 97.886 2.865 196.255 1.00 33.10 ? 80 CYS C SG 1 +ATOM 3316 N N . VAL C 1 81 ? 95.639 -1.548 197.535 1.00 25.72 ? 81 VAL C N 1 +ATOM 3317 C CA . VAL C 1 81 ? 95.350 -2.961 197.461 1.00 22.30 ? 81 VAL C CA 1 +ATOM 3318 C C . VAL C 1 81 ? 93.823 -3.115 197.380 1.00 22.49 ? 81 VAL C C 1 +ATOM 3319 O O . VAL C 1 81 ? 93.086 -2.318 197.950 1.00 25.77 ? 81 VAL C O 1 +ATOM 3320 C CB . VAL C 1 81 ? 95.957 -3.650 198.710 1.00 19.44 ? 81 VAL C CB 1 +ATOM 3321 C CG1 . VAL C 1 81 ? 95.107 -3.355 199.942 1.00 12.78 ? 81 VAL C CG1 1 +ATOM 3322 C CG2 . VAL C 1 81 ? 96.105 -5.138 198.471 1.00 38.07 ? 81 VAL C CG2 1 +ATOM 3323 N N . PRO C 1 82 ? 93.332 -4.126 196.641 1.00 22.76 ? 82 PRO C N 1 +ATOM 3324 C CA . PRO C 1 82 ? 91.900 -4.397 196.461 1.00 23.67 ? 82 PRO C CA 1 +ATOM 3325 C C . PRO C 1 82 ? 90.960 -4.336 197.662 1.00 25.86 ? 82 PRO C C 1 +ATOM 3326 O O . PRO C 1 82 ? 89.911 -3.699 197.585 1.00 24.97 ? 82 PRO C O 1 +ATOM 3327 C CB . PRO C 1 82 ? 91.878 -5.773 195.804 1.00 18.76 ? 82 PRO C CB 1 +ATOM 3328 C CG . PRO C 1 82 ? 93.135 -5.810 195.031 1.00 20.85 ? 82 PRO C CG 1 +ATOM 3329 C CD . PRO C 1 82 ? 94.151 -5.086 195.880 1.00 21.97 ? 82 PRO C CD 1 +ATOM 3330 N N . PHE C 1 83 ? 91.309 -4.984 198.768 1.00 27.79 ? 83 PHE C N 1 +ATOM 3331 C CA . PHE C 1 83 ? 90.399 -4.970 199.906 1.00 25.71 ? 83 PHE C CA 1 +ATOM 3332 C C . PHE C 1 83 ? 90.055 -3.586 200.447 1.00 25.45 ? 83 PHE C C 1 +ATOM 3333 O O . PHE C 1 83 ? 89.164 -3.451 201.281 1.00 29.69 ? 83 PHE C O 1 +ATOM 3334 C CB . PHE C 1 83 ? 90.898 -5.904 201.024 1.00 23.96 ? 83 PHE C CB 1 +ATOM 3335 C CG . PHE C 1 83 ? 92.078 -5.390 201.795 1.00 21.36 ? 83 PHE C CG 1 +ATOM 3336 C CD1 . PHE C 1 83 ? 91.969 -4.273 202.609 1.00 18.65 ? 83 PHE C CD1 1 +ATOM 3337 C CD2 . PHE C 1 83 ? 93.294 -6.061 201.746 1.00 24.63 ? 83 PHE C CD2 1 +ATOM 3338 C CE1 . PHE C 1 83 ? 93.051 -3.838 203.367 1.00 19.55 ? 83 PHE C CE1 1 +ATOM 3339 C CE2 . PHE C 1 83 ? 94.385 -5.631 202.505 1.00 20.82 ? 83 PHE C CE2 1 +ATOM 3340 C CZ . PHE C 1 83 ? 94.261 -4.519 203.312 1.00 18.04 ? 83 PHE C CZ 1 +ATOM 3341 N N . ASN C 1 84 ? 90.737 -2.556 199.957 1.00 24.86 ? 84 ASN C N 1 +ATOM 3342 C CA . ASN C 1 84 ? 90.456 -1.191 200.399 1.00 24.09 ? 84 ASN C CA 1 +ATOM 3343 C C . ASN C 1 84 ? 89.467 -0.493 199.468 1.00 26.75 ? 84 ASN C C 1 +ATOM 3344 O O . ASN C 1 84 ? 89.201 0.697 199.614 1.00 31.04 ? 84 ASN C O 1 +ATOM 3345 C CB . ASN C 1 84 ? 91.744 -0.376 200.472 1.00 15.46 ? 84 ASN C CB 1 +ATOM 3346 C CG . ASN C 1 84 ? 92.490 -0.603 201.758 1.00 23.32 ? 84 ASN C CG 1 +ATOM 3347 O OD1 . ASN C 1 84 ? 91.885 -0.895 202.793 1.00 22.46 ? 84 ASN C OD1 1 +ATOM 3348 N ND2 . ASN C 1 84 ? 93.815 -0.478 201.709 1.00 26.57 ? 84 ASN C ND2 1 +ATOM 3349 N N . LEU C 1 85 ? 88.932 -1.243 198.509 1.00 25.88 ? 85 LEU C N 1 +ATOM 3350 C CA . LEU C 1 85 ? 87.966 -0.724 197.546 1.00 24.06 ? 85 LEU C CA 1 +ATOM 3351 C C . LEU C 1 85 ? 86.727 -1.613 197.631 1.00 27.41 ? 85 LEU C C 1 +ATOM 3352 O O . LEU C 1 85 ? 86.595 -2.583 196.883 1.00 29.34 ? 85 LEU C O 1 +ATOM 3353 C CB . LEU C 1 85 ? 88.550 -0.794 196.138 1.00 28.95 ? 85 LEU C CB 1 +ATOM 3354 C CG . LEU C 1 85 ? 89.444 0.339 195.626 1.00 28.43 ? 85 LEU C CG 1 +ATOM 3355 C CD1 . LEU C 1 85 ? 90.315 0.905 196.731 1.00 24.31 ? 85 LEU C CD1 1 +ATOM 3356 C CD2 . LEU C 1 85 ? 90.299 -0.218 194.501 1.00 29.50 ? 85 LEU C CD2 1 +ATOM 3357 N N . PRO C 1 86 ? 85.793 -1.278 198.537 1.00 27.45 ? 86 PRO C N 1 +ATOM 3358 C CA . PRO C 1 86 ? 84.541 -2.002 198.789 1.00 25.22 ? 86 PRO C CA 1 +ATOM 3359 C C . PRO C 1 86 ? 83.876 -2.719 197.619 1.00 26.60 ? 86 PRO C C 1 +ATOM 3360 O O . PRO C 1 86 ? 83.635 -3.925 197.683 1.00 26.46 ? 86 PRO C O 1 +ATOM 3361 C CB . PRO C 1 86 ? 83.641 -0.939 199.394 1.00 22.79 ? 86 PRO C CB 1 +ATOM 3362 C CG . PRO C 1 86 ? 84.583 -0.069 200.135 1.00 25.21 ? 86 PRO C CG 1 +ATOM 3363 C CD . PRO C 1 86 ? 85.897 -0.081 199.388 1.00 24.36 ? 86 PRO C CD 1 +ATOM 3364 N N . ARG C 1 87 ? 83.567 -1.992 196.555 1.00 24.31 ? 87 ARG C N 1 +ATOM 3365 C CA . ARG C 1 87 ? 82.913 -2.621 195.422 1.00 23.62 ? 87 ARG C CA 1 +ATOM 3366 C C . ARG C 1 87 ? 83.858 -3.563 194.692 1.00 24.91 ? 87 ARG C C 1 +ATOM 3367 O O . ARG C 1 87 ? 83.517 -4.715 194.425 1.00 26.79 ? 87 ARG C O 1 +ATOM 3368 C CB . ARG C 1 87 ? 82.386 -1.564 194.463 1.00 21.73 ? 87 ARG C CB 1 +ATOM 3369 C CG . ARG C 1 87 ? 81.240 -2.052 193.613 1.00 26.76 ? 87 ARG C CG 1 +ATOM 3370 C CD . ARG C 1 87 ? 80.493 -0.890 193.003 1.00 38.38 ? 87 ARG C CD 1 +ATOM 3371 N NE . ARG C 1 87 ? 81.357 -0.071 192.162 1.00 43.40 ? 87 ARG C NE 1 +ATOM 3372 C CZ . ARG C 1 87 ? 80.953 1.021 191.525 1.00 43.77 ? 87 ARG C CZ 1 +ATOM 3373 N NH1 . ARG C 1 87 ? 79.690 1.420 191.626 1.00 41.17 ? 87 ARG C NH1 1 +ATOM 3374 N NH2 . ARG C 1 87 ? 81.810 1.707 190.781 1.00 40.48 ? 87 ARG C NH2 1 +ATOM 3375 N N . VAL C 1 88 ? 85.048 -3.072 194.370 1.00 26.67 ? 88 VAL C N 1 +ATOM 3376 C CA . VAL C 1 88 ? 86.037 -3.885 193.673 1.00 24.20 ? 88 VAL C CA 1 +ATOM 3377 C C . VAL C 1 88 ? 86.367 -5.127 194.484 1.00 21.36 ? 88 VAL C C 1 +ATOM 3378 O O . VAL C 1 88 ? 86.502 -6.218 193.935 1.00 23.58 ? 88 VAL C O 1 +ATOM 3379 C CB . VAL C 1 88 ? 87.334 -3.092 193.433 1.00 22.68 ? 88 VAL C CB 1 +ATOM 3380 C CG1 . VAL C 1 88 ? 88.387 -3.992 192.830 1.00 20.61 ? 88 VAL C CG1 1 +ATOM 3381 C CG2 . VAL C 1 88 ? 87.051 -1.921 192.515 1.00 23.60 ? 88 VAL C CG2 1 +ATOM 3382 N N . TRP C 1 89 ? 86.492 -4.953 195.795 1.00 17.61 ? 89 TRP C N 1 +ATOM 3383 C CA . TRP C 1 89 ? 86.807 -6.053 196.691 1.00 18.86 ? 89 TRP C CA 1 +ATOM 3384 C C . TRP C 1 89 ? 85.801 -7.192 196.568 1.00 21.30 ? 89 TRP C C 1 +ATOM 3385 O O . TRP C 1 89 ? 86.169 -8.358 196.644 1.00 23.85 ? 89 TRP C O 1 +ATOM 3386 C CB . TRP C 1 89 ? 86.846 -5.548 198.129 1.00 15.37 ? 89 TRP C CB 1 +ATOM 3387 C CG . TRP C 1 89 ? 87.030 -6.622 199.151 1.00 17.06 ? 89 TRP C CG 1 +ATOM 3388 C CD1 . TRP C 1 89 ? 86.235 -6.860 200.227 1.00 16.62 ? 89 TRP C CD1 1 +ATOM 3389 C CD2 . TRP C 1 89 ? 88.088 -7.588 199.211 1.00 17.01 ? 89 TRP C CD2 1 +ATOM 3390 N NE1 . TRP C 1 89 ? 86.726 -7.911 200.959 1.00 20.21 ? 89 TRP C NE1 1 +ATOM 3391 C CE2 . TRP C 1 89 ? 87.865 -8.379 200.358 1.00 18.54 ? 89 TRP C CE2 1 +ATOM 3392 C CE3 . TRP C 1 89 ? 89.202 -7.862 198.408 1.00 19.68 ? 89 TRP C CE3 1 +ATOM 3393 C CZ2 . TRP C 1 89 ? 88.717 -9.432 200.729 1.00 15.20 ? 89 TRP C CZ2 1 +ATOM 3394 C CZ3 . TRP C 1 89 ? 90.052 -8.913 198.777 1.00 22.59 ? 89 TRP C CZ3 1 +ATOM 3395 C CH2 . TRP C 1 89 ? 89.799 -9.683 199.931 1.00 16.98 ? 89 TRP C CH2 1 +ATOM 3396 N N . SER C 1 90 ? 84.531 -6.846 196.375 1.00 27.13 ? 90 SER C N 1 +ATOM 3397 C CA . SER C 1 90 ? 83.465 -7.837 196.234 1.00 27.48 ? 90 SER C CA 1 +ATOM 3398 C C . SER C 1 90 ? 83.794 -8.847 195.147 1.00 26.49 ? 90 SER C C 1 +ATOM 3399 O O . SER C 1 90 ? 83.545 -10.043 195.298 1.00 29.79 ? 90 SER C O 1 +ATOM 3400 C CB . SER C 1 90 ? 82.150 -7.150 195.882 1.00 25.37 ? 90 SER C CB 1 +ATOM 3401 O OG . SER C 1 90 ? 81.522 -6.658 197.045 1.00 39.65 ? 90 SER C OG 1 +ATOM 3402 N N . LEU C 1 91 ? 84.343 -8.345 194.050 1.00 21.21 ? 91 LEU C N 1 +ATOM 3403 C CA . LEU C 1 91 ? 84.722 -9.174 192.923 1.00 22.91 ? 91 LEU C CA 1 +ATOM 3404 C C . LEU C 1 91 ? 86.111 -9.764 193.142 1.00 25.26 ? 91 LEU C C 1 +ATOM 3405 O O . LEU C 1 91 ? 86.336 -10.956 192.952 1.00 28.21 ? 91 LEU C O 1 +ATOM 3406 C CB . LEU C 1 91 ? 84.745 -8.334 191.651 1.00 27.04 ? 91 LEU C CB 1 +ATOM 3407 C CG . LEU C 1 91 ? 83.432 -8.023 190.936 1.00 30.64 ? 91 LEU C CG 1 +ATOM 3408 C CD1 . LEU C 1 91 ? 82.709 -6.882 191.623 1.00 30.18 ? 91 LEU C CD1 1 +ATOM 3409 C CD2 . LEU C 1 91 ? 83.749 -7.649 189.494 1.00 38.32 ? 91 LEU C CD2 1 +ATOM 3410 N N . ALA C 1 92 ? 87.041 -8.911 193.549 1.00 24.73 ? 92 ALA C N 1 +ATOM 3411 C CA . ALA C 1 92 ? 88.418 -9.319 193.766 1.00 21.35 ? 92 ALA C CA 1 +ATOM 3412 C C . ALA C 1 92 ? 88.623 -10.474 194.733 1.00 22.07 ? 92 ALA C C 1 +ATOM 3413 O O . ALA C 1 92 ? 89.560 -11.247 194.564 1.00 27.42 ? 92 ALA C O 1 +ATOM 3414 C CB . ALA C 1 92 ? 89.238 -8.123 194.217 1.00 21.54 ? 92 ALA C CB 1 +ATOM 3415 N N . ARG C 1 93 ? 87.773 -10.608 195.745 1.00 19.98 ? 93 ARG C N 1 +ATOM 3416 C CA . ARG C 1 93 ? 87.965 -11.696 196.699 1.00 22.98 ? 93 ARG C CA 1 +ATOM 3417 C C . ARG C 1 93 ? 87.631 -13.059 196.109 1.00 23.34 ? 93 ARG C C 1 +ATOM 3418 O O . ARG C 1 93 ? 87.867 -14.089 196.735 1.00 26.42 ? 93 ARG C O 1 +ATOM 3419 C CB . ARG C 1 93 ? 87.147 -11.462 197.974 1.00 23.25 ? 93 ARG C CB 1 +ATOM 3420 C CG . ARG C 1 93 ? 85.706 -11.062 197.747 1.00 35.44 ? 93 ARG C CG 1 +ATOM 3421 C CD . ARG C 1 93 ? 85.160 -10.309 198.956 1.00 44.97 ? 93 ARG C CD 1 +ATOM 3422 N NE . ARG C 1 93 ? 84.319 -11.159 199.796 1.00 53.77 ? 93 ARG C NE 1 +ATOM 3423 C CZ . ARG C 1 93 ? 83.135 -11.636 199.422 1.00 57.21 ? 93 ARG C CZ 1 +ATOM 3424 N NH1 . ARG C 1 93 ? 82.658 -11.351 198.217 1.00 58.85 ? 93 ARG C NH1 1 +ATOM 3425 N NH2 . ARG C 1 93 ? 82.431 -12.402 200.247 1.00 52.97 ? 93 ARG C NH2 1 +ATOM 3426 N N . CYS C 1 94 ? 87.086 -13.066 194.899 1.00 21.68 ? 94 CYS C N 1 +ATOM 3427 C CA . CYS C 1 94 ? 86.737 -14.316 194.238 1.00 23.57 ? 94 CYS C CA 1 +ATOM 3428 C C . CYS C 1 94 ? 87.912 -14.837 193.426 1.00 23.38 ? 94 CYS C C 1 +ATOM 3429 O O . CYS C 1 94 ? 87.841 -15.903 192.820 1.00 24.19 ? 94 CYS C O 1 +ATOM 3430 C CB . CYS C 1 94 ? 85.535 -14.106 193.327 1.00 22.79 ? 94 CYS C CB 1 +ATOM 3431 S SG . CYS C 1 94 ? 83.996 -13.892 194.226 1.00 30.24 ? 94 CYS C SG 1 +ATOM 3432 N N . TYR C 1 95 ? 88.991 -14.065 193.412 1.00 24.42 ? 95 TYR C N 1 +ATOM 3433 C CA . TYR C 1 95 ? 90.201 -14.431 192.690 1.00 20.68 ? 95 TYR C CA 1 +ATOM 3434 C C . TYR C 1 95 ? 91.348 -14.405 193.684 1.00 21.14 ? 95 TYR C C 1 +ATOM 3435 O O . TYR C 1 95 ? 91.302 -13.659 194.660 1.00 22.47 ? 95 TYR C O 1 +ATOM 3436 C CB . TYR C 1 95 ? 90.448 -13.445 191.553 1.00 16.20 ? 95 TYR C CB 1 +ATOM 3437 C CG . TYR C 1 95 ? 89.644 -13.776 190.325 1.00 21.57 ? 95 TYR C CG 1 +ATOM 3438 C CD1 . TYR C 1 95 ? 90.135 -14.670 189.375 1.00 25.19 ? 95 TYR C CD1 1 +ATOM 3439 C CD2 . TYR C 1 95 ? 88.372 -13.230 190.126 1.00 21.85 ? 95 TYR C CD2 1 +ATOM 3440 C CE1 . TYR C 1 95 ? 89.381 -15.020 188.258 1.00 27.12 ? 95 TYR C CE1 1 +ATOM 3441 C CE2 . TYR C 1 95 ? 87.607 -13.572 189.010 1.00 21.99 ? 95 TYR C CE2 1 +ATOM 3442 C CZ . TYR C 1 95 ? 88.121 -14.471 188.082 1.00 26.01 ? 95 TYR C CZ 1 +ATOM 3443 O OH . TYR C 1 95 ? 87.378 -14.844 186.988 1.00 29.11 ? 95 TYR C OH 1 +ATOM 3444 N N . SER C 1 96 ? 92.371 -15.218 193.444 1.00 20.25 ? 96 SER C N 1 +ATOM 3445 C CA . SER C 1 96 ? 93.508 -15.292 194.358 1.00 25.40 ? 96 SER C CA 1 +ATOM 3446 C C . SER C 1 96 ? 94.672 -14.384 193.994 1.00 25.49 ? 96 SER C C 1 +ATOM 3447 O O . SER C 1 96 ? 95.492 -14.053 194.845 1.00 28.95 ? 96 SER C O 1 +ATOM 3448 C CB . SER C 1 96 ? 94.017 -16.726 194.428 1.00 26.02 ? 96 SER C CB 1 +ATOM 3449 O OG . SER C 1 96 ? 94.326 -17.193 193.128 1.00 24.59 ? 96 SER C OG 1 +ATOM 3450 N N . MET C 1 97 ? 94.748 -13.992 192.730 1.00 21.69 ? 97 MET C N 1 +ATOM 3451 C CA . MET C 1 97 ? 95.833 -13.146 192.263 1.00 22.08 ? 97 MET C CA 1 +ATOM 3452 C C . MET C 1 97 ? 95.308 -11.942 191.521 1.00 25.65 ? 97 MET C C 1 +ATOM 3453 O O . MET C 1 97 ? 94.301 -12.018 190.815 1.00 31.09 ? 97 MET C O 1 +ATOM 3454 C CB . MET C 1 97 ? 96.748 -13.925 191.318 1.00 25.43 ? 97 MET C CB 1 +ATOM 3455 C CG . MET C 1 97 ? 97.178 -15.280 191.828 1.00 29.29 ? 97 MET C CG 1 +ATOM 3456 S SD . MET C 1 97 ? 98.630 -15.117 192.859 1.00 33.28 ? 97 MET C SD 1 +ATOM 3457 C CE . MET C 1 97 ? 99.889 -14.899 191.606 1.00 38.18 ? 97 MET C CE 1 +ATOM 3458 N N . TRP C 1 98 ? 96.006 -10.826 191.670 1.00 23.31 ? 98 TRP C N 1 +ATOM 3459 C CA . TRP C 1 98 ? 95.613 -9.610 190.990 1.00 20.29 ? 98 TRP C CA 1 +ATOM 3460 C C . TRP C 1 98 ? 96.860 -8.888 190.536 1.00 20.67 ? 98 TRP C C 1 +ATOM 3461 O O . TRP C 1 98 ? 97.945 -9.121 191.055 1.00 22.79 ? 98 TRP C O 1 +ATOM 3462 C CB . TRP C 1 98 ? 94.790 -8.718 191.921 1.00 19.11 ? 98 TRP C CB 1 +ATOM 3463 C CG . TRP C 1 98 ? 95.599 -7.958 192.920 1.00 15.88 ? 98 TRP C CG 1 +ATOM 3464 C CD1 . TRP C 1 98 ? 96.236 -8.464 194.015 1.00 15.17 ? 98 TRP C CD1 1 +ATOM 3465 C CD2 . TRP C 1 98 ? 95.849 -6.546 192.926 1.00 19.20 ? 98 TRP C CD2 1 +ATOM 3466 N NE1 . TRP C 1 98 ? 96.868 -7.456 194.705 1.00 17.71 ? 98 TRP C NE1 1 +ATOM 3467 C CE2 . TRP C 1 98 ? 96.646 -6.268 194.060 1.00 15.83 ? 98 TRP C CE2 1 +ATOM 3468 C CE3 . TRP C 1 98 ? 95.473 -5.489 192.083 1.00 15.71 ? 98 TRP C CE3 1 +ATOM 3469 C CZ2 . TRP C 1 98 ? 97.081 -4.971 194.374 1.00 17.20 ? 98 TRP C CZ2 1 +ATOM 3470 C CZ3 . TRP C 1 98 ? 95.905 -4.197 192.398 1.00 18.69 ? 98 TRP C CZ3 1 +ATOM 3471 C CH2 . TRP C 1 98 ? 96.700 -3.953 193.537 1.00 13.75 ? 98 TRP C CH2 1 +ATOM 3472 N N . LYS C 1 99 ? 96.701 -8.018 189.551 1.00 22.21 ? 99 LYS C N 1 +ATOM 3473 C CA . LYS C 1 99 ? 97.816 -7.252 189.027 1.00 22.45 ? 99 LYS C CA 1 +ATOM 3474 C C . LYS C 1 99 ? 97.266 -5.893 188.638 1.00 23.98 ? 99 LYS C C 1 +ATOM 3475 O O . LYS C 1 99 ? 96.419 -5.792 187.748 1.00 26.57 ? 99 LYS C O 1 +ATOM 3476 C CB . LYS C 1 99 ? 98.401 -7.960 187.807 1.00 26.56 ? 99 LYS C CB 1 +ATOM 3477 C CG . LYS C 1 99 ? 99.293 -7.106 186.933 1.00 28.79 ? 99 LYS C CG 1 +ATOM 3478 C CD . LYS C 1 99 ? 100.260 -7.980 186.154 1.00 36.82 ? 99 LYS C CD 1 +ATOM 3479 C CE . LYS C 1 99 ? 100.385 -7.521 184.714 1.00 47.22 ? 99 LYS C CE 1 +ATOM 3480 N NZ . LYS C 1 99 ? 99.632 -8.405 183.773 1.00 60.09 ? 99 LYS C NZ 1 +ATOM 3481 N N . PRO C 1 100 ? 97.720 -4.829 189.317 1.00 21.20 ? 100 PRO C N 1 +ATOM 3482 C CA . PRO C 1 100 ? 97.229 -3.491 188.986 1.00 17.77 ? 100 PRO C CA 1 +ATOM 3483 C C . PRO C 1 100 ? 97.727 -3.085 187.614 1.00 19.07 ? 100 PRO C C 1 +ATOM 3484 O O . PRO C 1 100 ? 98.867 -3.352 187.238 1.00 25.24 ? 100 PRO C O 1 +ATOM 3485 C CB . PRO C 1 100 ? 97.808 -2.609 190.082 1.00 12.38 ? 100 PRO C CB 1 +ATOM 3486 C CG . PRO C 1 100 ? 99.025 -3.327 190.518 1.00 22.77 ? 100 PRO C CG 1 +ATOM 3487 C CD . PRO C 1 100 ? 98.713 -4.794 190.401 1.00 23.07 ? 100 PRO C CD 1 +ATOM 3488 N N . THR C 1 101 ? 96.854 -2.434 186.870 1.00 22.97 ? 101 THR C N 1 +ATOM 3489 C CA . THR C 1 101 ? 97.163 -1.979 185.534 1.00 19.95 ? 101 THR C CA 1 +ATOM 3490 C C . THR C 1 101 ? 97.089 -0.459 185.457 1.00 24.85 ? 101 THR C C 1 +ATOM 3491 O O . THR C 1 101 ? 97.776 0.149 184.641 1.00 23.16 ? 101 THR C O 1 +ATOM 3492 C CB . THR C 1 101 ? 96.170 -2.581 184.559 1.00 17.56 ? 101 THR C CB 1 +ATOM 3493 O OG1 . THR C 1 101 ? 96.579 -3.914 184.266 1.00 19.53 ? 101 THR C OG1 1 +ATOM 3494 C CG2 . THR C 1 101 ? 96.081 -1.764 183.286 1.00 28.46 ? 101 THR C CG2 1 +ATOM 3495 N N . ARG C 1 102 ? 96.262 0.154 186.309 1.00 27.22 ? 102 ARG C N 1 +ATOM 3496 C CA . ARG C 1 102 ? 96.128 1.597 186.278 1.00 31.14 ? 102 ARG C CA 1 +ATOM 3497 C C . ARG C 1 102 ? 96.238 2.375 187.572 1.00 32.51 ? 102 ARG C C 1 +ATOM 3498 O O . ARG C 1 102 ? 97.122 3.212 187.709 1.00 43.56 ? 102 ARG C O 1 +ATOM 3499 C CB . ARG C 1 102 ? 94.830 1.993 185.600 1.00 37.34 ? 102 ARG C CB 1 +ATOM 3500 C CG . ARG C 1 102 ? 94.973 3.204 184.711 1.00 38.19 ? 102 ARG C CG 1 +ATOM 3501 C CD . ARG C 1 102 ? 93.623 3.686 184.272 1.00 49.85 ? 102 ARG C CD 1 +ATOM 3502 N NE . ARG C 1 102 ? 93.464 5.112 184.517 1.00 64.18 ? 102 ARG C NE 1 +ATOM 3503 C CZ . ARG C 1 102 ? 92.478 5.847 184.010 1.00 72.28 ? 102 ARG C CZ 1 +ATOM 3504 N NH1 . ARG C 1 102 ? 91.574 5.282 183.217 1.00 72.91 ? 102 ARG C NH1 1 +ATOM 3505 N NH2 . ARG C 1 102 ? 92.404 7.147 184.279 1.00 70.34 ? 102 ARG C NH2 1 +ATOM 3506 N N . TRP C 1 103 ? 95.353 2.134 188.522 1.00 21.88 ? 103 TRP C N 1 +ATOM 3507 C CA . TRP C 1 103 ? 95.408 2.905 189.775 1.00 26.74 ? 103 TRP C CA 1 +ATOM 3508 C C . TRP C 1 103 ? 95.780 4.399 189.694 1.00 21.65 ? 103 TRP C C 1 +ATOM 3509 O O . TRP C 1 103 ? 96.945 4.759 189.824 1.00 18.64 ? 103 TRP C O 1 +ATOM 3510 C CB . TRP C 1 103 ? 96.349 2.257 190.786 1.00 17.65 ? 103 TRP C CB 1 +ATOM 3511 C CG . TRP C 1 103 ? 95.825 2.459 192.161 1.00 22.15 ? 103 TRP C CG 1 +ATOM 3512 C CD1 . TRP C 1 103 ? 95.771 3.636 192.854 1.00 19.80 ? 103 TRP C CD1 1 +ATOM 3513 C CD2 . TRP C 1 103 ? 95.184 1.479 192.980 1.00 24.43 ? 103 TRP C CD2 1 +ATOM 3514 N NE1 . TRP C 1 103 ? 95.130 3.449 194.058 1.00 20.22 ? 103 TRP C NE1 1 +ATOM 3515 C CE2 . TRP C 1 103 ? 94.759 2.134 194.160 1.00 24.52 ? 103 TRP C CE2 1 +ATOM 3516 C CE3 . TRP C 1 103 ? 94.924 0.110 192.833 1.00 20.97 ? 103 TRP C CE3 1 +ATOM 3517 C CZ2 . TRP C 1 103 ? 94.090 1.464 195.188 1.00 28.16 ? 103 TRP C CZ2 1 +ATOM 3518 C CZ3 . TRP C 1 103 ? 94.260 -0.555 193.852 1.00 28.68 ? 103 TRP C CZ3 1 +ATOM 3519 C CH2 . TRP C 1 103 ? 93.850 0.124 195.018 1.00 30.33 ? 103 TRP C CH2 1 +ATOM 3520 N N . ASP C 1 104 ? 94.779 5.259 189.507 1.00 24.62 ? 104 ASP C N 1 +ATOM 3521 C CA . ASP C 1 104 ? 94.980 6.709 189.434 1.00 26.28 ? 104 ASP C CA 1 +ATOM 3522 C C . ASP C 1 104 ? 94.069 7.365 190.455 1.00 28.03 ? 104 ASP C C 1 +ATOM 3523 O O . ASP C 1 104 ? 92.874 7.093 190.472 1.00 37.62 ? 104 ASP C O 1 +ATOM 3524 C CB . ASP C 1 104 ? 94.612 7.238 188.051 1.00 26.22 ? 104 ASP C CB 1 +ATOM 3525 C CG . ASP C 1 104 ? 95.643 6.897 187.013 1.00 33.39 ? 104 ASP C CG 1 +ATOM 3526 O OD1 . ASP C 1 104 ? 96.732 6.427 187.401 1.00 38.30 ? 104 ASP C OD1 1 +ATOM 3527 O OD2 . ASP C 1 104 ? 95.368 7.096 185.813 1.00 35.22 ? 104 ASP C OD2 1 +ATOM 3528 N N . VAL C 1 105 ? 94.617 8.224 191.306 1.00 24.43 ? 105 VAL C N 1 +ATOM 3529 C CA . VAL C 1 105 ? 93.795 8.883 192.307 1.00 20.73 ? 105 VAL C CA 1 +ATOM 3530 C C . VAL C 1 105 ? 93.543 10.335 191.937 1.00 23.00 ? 105 VAL C C 1 +ATOM 3531 O O . VAL C 1 105 ? 94.473 11.131 191.815 1.00 26.49 ? 105 VAL C O 1 +ATOM 3532 C CB . VAL C 1 105 ? 94.434 8.803 193.702 1.00 18.50 ? 105 VAL C CB 1 +ATOM 3533 C CG1 . VAL C 1 105 ? 93.627 9.618 194.695 1.00 15.96 ? 105 VAL C CG1 1 +ATOM 3534 C CG2 . VAL C 1 105 ? 94.495 7.355 194.150 1.00 18.03 ? 105 VAL C CG2 1 +ATOM 3535 N N . VAL C 1 106 ? 92.264 10.656 191.760 1.00 22.75 ? 106 VAL C N 1 +ATOM 3536 C CA . VAL C 1 106 ? 91.807 11.985 191.383 1.00 18.60 ? 106 VAL C CA 1 +ATOM 3537 C C . VAL C 1 106 ? 91.334 12.779 192.580 1.00 19.48 ? 106 VAL C C 1 +ATOM 3538 O O . VAL C 1 106 ? 90.593 12.268 193.419 1.00 23.22 ? 106 VAL C O 1 +ATOM 3539 C CB . VAL C 1 106 ? 90.627 11.900 190.407 1.00 19.80 ? 106 VAL C CB 1 +ATOM 3540 C CG1 . VAL C 1 106 ? 90.270 13.284 189.900 1.00 21.69 ? 106 VAL C CG1 1 +ATOM 3541 C CG2 . VAL C 1 106 ? 90.974 10.977 189.254 1.00 24.87 ? 106 VAL C CG2 1 +ATOM 3542 N N . TYR C 1 107 ? 91.759 14.036 192.651 1.00 20.96 ? 107 TYR C N 1 +ATOM 3543 C CA . TYR C 1 107 ? 91.355 14.923 193.734 1.00 18.84 ? 107 TYR C CA 1 +ATOM 3544 C C . TYR C 1 107 ? 90.230 15.818 193.218 1.00 21.04 ? 107 TYR C C 1 +ATOM 3545 O O . TYR C 1 107 ? 90.351 16.424 192.148 1.00 25.46 ? 107 TYR C O 1 +ATOM 3546 C CB . TYR C 1 107 ? 92.524 15.793 194.181 1.00 15.60 ? 107 TYR C CB 1 +ATOM 3547 C CG . TYR C 1 107 ? 92.095 16.952 195.051 1.00 19.97 ? 107 TYR C CG 1 +ATOM 3548 C CD1 . TYR C 1 107 ? 91.628 16.734 196.342 1.00 20.09 ? 107 TYR C CD1 1 +ATOM 3549 C CD2 . TYR C 1 107 ? 92.125 18.264 194.575 1.00 19.83 ? 107 TYR C CD2 1 +ATOM 3550 C CE1 . TYR C 1 107 ? 91.198 17.786 197.141 1.00 19.75 ? 107 TYR C CE1 1 +ATOM 3551 C CE2 . TYR C 1 107 ? 91.694 19.329 195.371 1.00 16.30 ? 107 TYR C CE2 1 +ATOM 3552 C CZ . TYR C 1 107 ? 91.229 19.077 196.653 1.00 19.05 ? 107 TYR C CZ 1 +ATOM 3553 O OH . TYR C 1 107 ? 90.769 20.096 197.451 1.00 22.08 ? 107 TYR C OH 1 +ATOM 3554 N N . LEU C 1 108 ? 89.135 15.880 193.970 1.00 20.14 ? 108 LEU C N 1 +ATOM 3555 C CA . LEU C 1 108 ? 87.986 16.699 193.604 1.00 19.73 ? 108 LEU C CA 1 +ATOM 3556 C C . LEU C 1 108 ? 87.818 17.783 194.658 1.00 24.56 ? 108 LEU C C 1 +ATOM 3557 O O . LEU C 1 108 ? 87.539 17.495 195.824 1.00 27.54 ? 108 LEU C O 1 +ATOM 3558 C CB . LEU C 1 108 ? 86.725 15.845 193.533 1.00 12.54 ? 108 LEU C CB 1 +ATOM 3559 C CG . LEU C 1 108 ? 86.713 14.760 192.457 1.00 15.66 ? 108 LEU C CG 1 +ATOM 3560 C CD1 . LEU C 1 108 ? 85.329 14.143 192.389 1.00 18.27 ? 108 LEU C CD1 1 +ATOM 3561 C CD2 . LEU C 1 108 ? 87.096 15.345 191.107 1.00 14.14 ? 108 LEU C CD2 1 +ATOM 3562 N N . PRO C 1 109 ? 87.985 19.051 194.261 1.00 27.42 ? 109 PRO C N 1 +ATOM 3563 C CA . PRO C 1 109 ? 87.839 20.118 195.251 1.00 25.57 ? 109 PRO C CA 1 +ATOM 3564 C C . PRO C 1 109 ? 86.394 20.424 195.603 1.00 26.80 ? 109 PRO C C 1 +ATOM 3565 O O . PRO C 1 109 ? 85.512 20.403 194.741 1.00 26.68 ? 109 PRO C O 1 +ATOM 3566 C CB . PRO C 1 109 ? 88.538 21.311 194.604 1.00 20.38 ? 109 PRO C CB 1 +ATOM 3567 C CG . PRO C 1 109 ? 88.447 21.056 193.134 1.00 24.33 ? 109 PRO C CG 1 +ATOM 3568 C CD . PRO C 1 109 ? 88.298 19.570 192.917 1.00 26.33 ? 109 PRO C CD 1 +ATOM 3569 N N . GLU C 1 110 ? 86.167 20.695 196.884 1.00 26.50 ? 110 GLU C N 1 +ATOM 3570 C CA . GLU C 1 110 ? 84.848 21.041 197.390 1.00 23.79 ? 110 GLU C CA 1 +ATOM 3571 C C . GLU C 1 110 ? 85.008 22.297 198.239 1.00 22.38 ? 110 GLU C C 1 +ATOM 3572 O O . GLU C 1 110 ? 84.397 22.425 199.302 1.00 20.21 ? 110 GLU C O 1 +ATOM 3573 C CB . GLU C 1 110 ? 84.287 19.909 198.245 1.00 28.19 ? 110 GLU C CB 1 +ATOM 3574 C CG . GLU C 1 110 ? 83.562 18.836 197.453 1.00 41.57 ? 110 GLU C CG 1 +ATOM 3575 C CD . GLU C 1 110 ? 83.082 17.684 198.326 1.00 48.54 ? 110 GLU C CD 1 +ATOM 3576 O OE1 . GLU C 1 110 ? 83.212 17.780 199.570 1.00 51.95 ? 110 GLU C OE1 1 +ATOM 3577 O OE2 . GLU C 1 110 ? 82.578 16.685 197.767 1.00 48.94 ? 110 GLU C OE2 1 +ATOM 3578 N N . VAL C 1 111 ? 85.850 23.216 197.771 1.00 15.46 ? 111 VAL C N 1 +ATOM 3579 C CA . VAL C 1 111 ? 86.093 24.466 198.480 1.00 14.77 ? 111 VAL C CA 1 +ATOM 3580 C C . VAL C 1 111 ? 86.178 25.607 197.480 1.00 19.65 ? 111 VAL C C 1 +ATOM 3581 O O . VAL C 1 111 ? 86.475 25.387 196.307 1.00 18.40 ? 111 VAL C O 1 +ATOM 3582 C CB . VAL C 1 111 ? 87.417 24.435 199.266 1.00 15.92 ? 111 VAL C CB 1 +ATOM 3583 C CG1 . VAL C 1 111 ? 87.296 23.532 200.484 1.00 9.68 ? 111 VAL C CG1 1 +ATOM 3584 C CG2 . VAL C 1 111 ? 88.536 23.983 198.356 1.00 14.34 ? 111 VAL C CG2 1 +ATOM 3585 N N . SER C 1 112 ? 85.923 26.826 197.952 1.00 23.32 ? 112 SER C N 1 +ATOM 3586 C CA . SER C 1 112 ? 85.966 28.017 197.106 1.00 23.00 ? 112 SER C CA 1 +ATOM 3587 C C . SER C 1 112 ? 87.381 28.383 196.654 1.00 22.66 ? 112 SER C C 1 +ATOM 3588 O O . SER C 1 112 ? 88.368 27.851 197.170 1.00 19.51 ? 112 SER C O 1 +ATOM 3589 C CB . SER C 1 112 ? 85.373 29.196 197.859 1.00 23.26 ? 112 SER C CB 1 +ATOM 3590 O OG . SER C 1 112 ? 86.340 29.771 198.720 1.00 25.11 ? 112 SER C OG 1 +ATOM 3591 N N . ALA C 1 113 ? 87.473 29.303 195.695 1.00 23.47 ? 113 ALA C N 1 +ATOM 3592 C CA . ALA C 1 113 ? 88.765 29.744 195.180 1.00 20.92 ? 113 ALA C CA 1 +ATOM 3593 C C . ALA C 1 113 ? 89.370 30.787 196.108 1.00 23.30 ? 113 ALA C C 1 +ATOM 3594 O O . ALA C 1 113 ? 90.182 31.611 195.699 1.00 28.45 ? 113 ALA C O 1 +ATOM 3595 C CB . ALA C 1 113 ? 88.607 30.316 193.789 1.00 18.18 ? 113 ALA C CB 1 +ATOM 3596 N N . THR C 1 114 ? 88.960 30.746 197.366 1.00 24.26 ? 114 THR C N 1 +ATOM 3597 C CA . THR C 1 114 ? 89.461 31.671 198.360 1.00 26.10 ? 114 THR C CA 1 +ATOM 3598 C C . THR C 1 114 ? 90.233 30.872 199.366 1.00 23.82 ? 114 THR C C 1 +ATOM 3599 O O . THR C 1 114 ? 90.847 31.421 200.278 1.00 26.04 ? 114 THR C O 1 +ATOM 3600 C CB . THR C 1 114 ? 88.330 32.349 199.107 1.00 38.06 ? 114 THR C CB 1 +ATOM 3601 O OG1 . THR C 1 114 ? 87.351 32.820 198.166 1.00 59.25 ? 114 THR C OG1 1 +ATOM 3602 C CG2 . THR C 1 114 ? 88.877 33.514 199.942 1.00 52.50 ? 114 THR C CG2 1 +ATOM 3603 N N . VAL C 1 115 ? 90.189 29.558 199.191 1.00 23.45 ? 115 VAL C N 1 +ATOM 3604 C CA . VAL C 1 115 ? 90.851 28.644 200.094 1.00 19.04 ? 115 VAL C CA 1 +ATOM 3605 C C . VAL C 1 115 ? 92.340 28.531 199.817 1.00 21.92 ? 115 VAL C C 1 +ATOM 3606 O O . VAL C 1 115 ? 92.759 28.219 198.700 1.00 25.73 ? 115 VAL C O 1 +ATOM 3607 C CB . VAL C 1 115 ? 90.197 27.261 200.009 1.00 14.95 ? 115 VAL C CB 1 +ATOM 3608 C CG1 . VAL C 1 115 ? 90.616 26.416 201.190 1.00 16.24 ? 115 VAL C CG1 1 +ATOM 3609 C CG2 . VAL C 1 115 ? 88.706 27.407 199.997 1.00 9.53 ? 115 VAL C CG2 1 +ATOM 3610 N N . ALA C 1 116 ? 93.142 28.802 200.842 1.00 22.13 ? 116 ALA C N 1 +ATOM 3611 C CA . ALA C 1 116 ? 94.590 28.711 200.711 1.00 21.96 ? 116 ALA C CA 1 +ATOM 3612 C C . ALA C 1 116 ? 95.037 27.298 201.021 1.00 25.60 ? 116 ALA C C 1 +ATOM 3613 O O . ALA C 1 116 ? 94.350 26.553 201.726 1.00 27.91 ? 116 ALA C O 1 +ATOM 3614 C CB . ALA C 1 116 ? 95.264 29.665 201.654 1.00 16.10 ? 116 ALA C CB 1 +ATOM 3615 N N . GLY C 1 117 ? 96.199 26.935 200.496 1.00 24.57 ? 117 GLY C N 1 +ATOM 3616 C CA . GLY C 1 117 ? 96.721 25.609 200.737 1.00 22.45 ? 117 GLY C CA 1 +ATOM 3617 C C . GLY C 1 117 ? 96.863 24.842 199.448 1.00 23.49 ? 117 GLY C C 1 +ATOM 3618 O O . GLY C 1 117 ? 96.361 25.262 198.404 1.00 23.40 ? 117 GLY C O 1 +ATOM 3619 N N . SER C 1 118 ? 97.541 23.706 199.530 1.00 22.27 ? 118 SER C N 1 +ATOM 3620 C CA . SER C 1 118 ? 97.774 22.853 198.381 1.00 22.69 ? 118 SER C CA 1 +ATOM 3621 C C . SER C 1 118 ? 97.650 21.406 198.820 1.00 23.57 ? 118 SER C C 1 +ATOM 3622 O O . SER C 1 118 ? 97.770 21.098 200.007 1.00 22.73 ? 118 SER C O 1 +ATOM 3623 C CB . SER C 1 118 ? 99.187 23.084 197.840 1.00 22.40 ? 118 SER C CB 1 +ATOM 3624 O OG . SER C 1 118 ? 99.166 23.574 196.508 1.00 41.42 ? 118 SER C OG 1 +ATOM 3625 N N . ILE C 1 119 ? 97.383 20.521 197.868 1.00 21.89 ? 119 ILE C N 1 +ATOM 3626 C CA . ILE C 1 119 ? 97.316 19.105 198.182 1.00 20.89 ? 119 ILE C CA 1 +ATOM 3627 C C . ILE C 1 119 ? 98.551 18.514 197.517 1.00 24.04 ? 119 ILE C C 1 +ATOM 3628 O O . ILE C 1 119 ? 98.876 18.850 196.372 1.00 23.98 ? 119 ILE C O 1 +ATOM 3629 C CB . ILE C 1 119 ? 96.047 18.414 197.626 1.00 19.74 ? 119 ILE C CB 1 +ATOM 3630 C CG1 . ILE C 1 119 ? 96.109 16.917 197.940 1.00 17.31 ? 119 ILE C CG1 1 +ATOM 3631 C CG2 . ILE C 1 119 ? 95.928 18.631 196.127 1.00 16.12 ? 119 ILE C CG2 1 +ATOM 3632 C CD1 . ILE C 1 119 ? 94.884 16.136 197.514 1.00 17.72 ? 119 ILE C CD1 1 +ATOM 3633 N N . GLU C 1 120 ? 99.263 17.668 198.251 1.00 20.09 ? 120 GLU C N 1 +ATOM 3634 C CA . GLU C 1 120 ? 100.460 17.043 197.726 1.00 20.37 ? 120 GLU C CA 1 +ATOM 3635 C C . GLU C 1 120 ? 100.257 15.539 197.711 1.00 22.63 ? 120 GLU C C 1 +ATOM 3636 O O . GLU C 1 120 ? 99.832 14.950 198.704 1.00 25.68 ? 120 GLU C O 1 +ATOM 3637 C CB . GLU C 1 120 ? 101.661 17.406 198.594 1.00 17.60 ? 120 GLU C CB 1 +ATOM 3638 C CG . GLU C 1 120 ? 102.074 18.857 198.482 1.00 23.89 ? 120 GLU C CG 1 +ATOM 3639 C CD . GLU C 1 120 ? 103.027 19.295 199.580 1.00 27.71 ? 120 GLU C CD 1 +ATOM 3640 O OE1 . GLU C 1 120 ? 103.383 18.458 200.438 1.00 30.13 ? 120 GLU C OE1 1 +ATOM 3641 O OE2 . GLU C 1 120 ? 103.418 20.482 199.583 1.00 25.74 ? 120 GLU C OE2 1 +ATOM 3642 N N . MET C 1 121 ? 100.552 14.919 196.576 1.00 21.97 ? 121 MET C N 1 +ATOM 3643 C CA . MET C 1 121 ? 100.396 13.482 196.449 1.00 22.58 ? 121 MET C CA 1 +ATOM 3644 C C . MET C 1 121 ? 101.592 12.834 195.759 1.00 24.17 ? 121 MET C C 1 +ATOM 3645 O O . MET C 1 121 ? 102.208 13.415 194.864 1.00 25.94 ? 121 MET C O 1 +ATOM 3646 C CB . MET C 1 121 ? 99.129 13.164 195.657 1.00 19.71 ? 121 MET C CB 1 +ATOM 3647 C CG . MET C 1 121 ? 97.839 13.329 196.434 1.00 19.60 ? 121 MET C CG 1 +ATOM 3648 S SD . MET C 1 121 ? 96.392 12.776 195.479 1.00 23.64 ? 121 MET C SD 1 +ATOM 3649 C CE . MET C 1 121 ? 96.404 13.915 194.085 1.00 16.66 ? 121 MET C CE 1 +ATOM 3650 N N . CYS C 1 122 ? 101.914 11.624 196.191 1.00 22.41 ? 122 CYS C N 1 +ATOM 3651 C CA . CYS C 1 122 ? 103.006 10.861 195.609 1.00 21.69 ? 122 CYS C CA 1 +ATOM 3652 C C . CYS C 1 122 ? 102.792 9.412 196.020 1.00 21.98 ? 122 CYS C C 1 +ATOM 3653 O O . CYS C 1 122 ? 101.916 9.119 196.842 1.00 23.33 ? 122 CYS C O 1 +ATOM 3654 C CB . CYS C 1 122 ? 104.349 11.367 196.122 1.00 20.90 ? 122 CYS C CB 1 +ATOM 3655 S SG . CYS C 1 122 ? 104.684 10.952 197.833 1.00 27.67 ? 122 CYS C SG 1 +ATOM 3656 N N . PHE C 1 123 ? 103.572 8.503 195.447 1.00 18.06 ? 123 PHE C N 1 +ATOM 3657 C CA . PHE C 1 123 ? 103.432 7.093 195.777 1.00 17.89 ? 123 PHE C CA 1 +ATOM 3658 C C . PHE C 1 123 ? 104.719 6.540 196.384 1.00 21.13 ? 123 PHE C C 1 +ATOM 3659 O O . PHE C 1 123 ? 105.825 6.897 195.965 1.00 25.75 ? 123 PHE C O 1 +ATOM 3660 C CB . PHE C 1 123 ? 103.053 6.286 194.523 1.00 12.84 ? 123 PHE C CB 1 +ATOM 3661 C CG . PHE C 1 123 ? 101.605 6.443 194.099 1.00 19.00 ? 123 PHE C CG 1 +ATOM 3662 C CD1 . PHE C 1 123 ? 100.603 5.652 194.664 1.00 17.09 ? 123 PHE C CD1 1 +ATOM 3663 C CD2 . PHE C 1 123 ? 101.248 7.350 193.101 1.00 17.73 ? 123 PHE C CD2 1 +ATOM 3664 C CE1 . PHE C 1 123 ? 99.254 5.765 194.234 1.00 21.62 ? 123 PHE C CE1 1 +ATOM 3665 C CE2 . PHE C 1 123 ? 99.901 7.468 192.668 1.00 21.01 ? 123 PHE C CE2 1 +ATOM 3666 C CZ . PHE C 1 123 ? 98.904 6.671 193.234 1.00 6.20 ? 123 PHE C CZ 1 +ATOM 3667 N N . LEU C 1 124 ? 104.564 5.685 197.392 1.00 20.49 ? 124 LEU C N 1 +ATOM 3668 C CA . LEU C 1 124 ? 105.696 5.046 198.055 1.00 19.76 ? 124 LEU C CA 1 +ATOM 3669 C C . LEU C 1 124 ? 105.673 3.574 197.649 1.00 22.08 ? 124 LEU C C 1 +ATOM 3670 O O . LEU C 1 124 ? 104.700 2.868 197.924 1.00 23.18 ? 124 LEU C O 1 +ATOM 3671 C CB . LEU C 1 124 ? 105.564 5.166 199.572 1.00 18.19 ? 124 LEU C CB 1 +ATOM 3672 C CG . LEU C 1 124 ? 105.474 6.578 200.143 1.00 21.96 ? 124 LEU C CG 1 +ATOM 3673 C CD1 . LEU C 1 124 ? 105.152 6.518 201.635 1.00 20.52 ? 124 LEU C CD1 1 +ATOM 3674 C CD2 . LEU C 1 124 ? 106.792 7.297 199.905 1.00 25.10 ? 124 LEU C CD2 1 +ATOM 3675 N N . TYR C 1 125 ? 106.740 3.107 197.002 1.00 20.39 ? 125 TYR C N 1 +ATOM 3676 C CA . TYR C 1 125 ? 106.791 1.727 196.543 1.00 15.86 ? 125 TYR C CA 1 +ATOM 3677 C C . TYR C 1 125 ? 107.528 0.752 197.438 1.00 16.74 ? 125 TYR C C 1 +ATOM 3678 O O . TYR C 1 125 ? 107.764 -0.382 197.037 1.00 19.60 ? 125 TYR C O 1 +ATOM 3679 C CB . TYR C 1 125 ? 107.362 1.667 195.130 1.00 16.77 ? 125 TYR C CB 1 +ATOM 3680 C CG . TYR C 1 125 ? 106.503 2.408 194.134 1.00 17.02 ? 125 TYR C CG 1 +ATOM 3681 C CD1 . TYR C 1 125 ? 106.656 3.781 193.943 1.00 17.06 ? 125 TYR C CD1 1 +ATOM 3682 C CD2 . TYR C 1 125 ? 105.505 1.752 193.423 1.00 16.80 ? 125 TYR C CD2 1 +ATOM 3683 C CE1 . TYR C 1 125 ? 105.836 4.482 193.075 1.00 15.62 ? 125 TYR C CE1 1 +ATOM 3684 C CE2 . TYR C 1 125 ? 104.675 2.445 192.547 1.00 19.02 ? 125 TYR C CE2 1 +ATOM 3685 C CZ . TYR C 1 125 ? 104.847 3.811 192.380 1.00 18.40 ? 125 TYR C CZ 1 +ATOM 3686 O OH . TYR C 1 125 ? 104.028 4.507 191.522 1.00 23.36 ? 125 TYR C OH 1 +ATOM 3687 N N . ASP C 1 126 ? 107.901 1.191 198.638 1.00 16.38 ? 126 ASP C N 1 +ATOM 3688 C CA . ASP C 1 126 ? 108.566 0.322 199.609 1.00 15.58 ? 126 ASP C CA 1 +ATOM 3689 C C . ASP C 1 126 ? 108.031 0.683 200.980 1.00 17.83 ? 126 ASP C C 1 +ATOM 3690 O O . ASP C 1 126 ? 108.226 1.797 201.459 1.00 19.92 ? 126 ASP C O 1 +ATOM 3691 C CB . ASP C 1 126 ? 110.089 0.494 199.595 1.00 19.61 ? 126 ASP C CB 1 +ATOM 3692 C CG . ASP C 1 126 ? 110.780 -0.308 200.698 1.00 22.81 ? 126 ASP C CG 1 +ATOM 3693 O OD1 . ASP C 1 126 ? 110.154 -1.224 201.269 1.00 30.76 ? 126 ASP C OD1 1 +ATOM 3694 O OD2 . ASP C 1 126 ? 111.954 -0.027 201.007 1.00 25.14 ? 126 ASP C OD2 1 +ATOM 3695 N N . TYR C 1 127 ? 107.346 -0.268 201.602 1.00 20.90 ? 127 TYR C N 1 +ATOM 3696 C CA . TYR C 1 127 ? 106.756 -0.074 202.920 1.00 19.22 ? 127 TYR C CA 1 +ATOM 3697 C C . TYR C 1 127 ? 107.753 0.406 203.967 1.00 19.55 ? 127 TYR C C 1 +ATOM 3698 O O . TYR C 1 127 ? 107.381 1.053 204.941 1.00 23.05 ? 127 TYR C O 1 +ATOM 3699 C CB . TYR C 1 127 ? 106.128 -1.380 203.382 1.00 14.86 ? 127 TYR C CB 1 +ATOM 3700 C CG . TYR C 1 127 ? 105.148 -1.213 204.507 1.00 18.64 ? 127 TYR C CG 1 +ATOM 3701 C CD1 . TYR C 1 127 ? 103.930 -0.564 204.310 1.00 16.91 ? 127 TYR C CD1 1 +ATOM 3702 C CD2 . TYR C 1 127 ? 105.428 -1.723 205.768 1.00 21.52 ? 127 TYR C CD2 1 +ATOM 3703 C CE1 . TYR C 1 127 ? 103.010 -0.431 205.349 1.00 21.16 ? 127 TYR C CE1 1 +ATOM 3704 C CE2 . TYR C 1 127 ? 104.521 -1.598 206.809 1.00 24.68 ? 127 TYR C CE2 1 +ATOM 3705 C CZ . TYR C 1 127 ? 103.315 -0.954 206.596 1.00 20.47 ? 127 TYR C CZ 1 +ATOM 3706 O OH . TYR C 1 127 ? 102.421 -0.859 207.637 1.00 23.02 ? 127 TYR C OH 1 +ATOM 3707 N N . ALA C 1 128 ? 109.021 0.081 203.759 1.00 21.22 ? 128 ALA C N 1 +ATOM 3708 C CA . ALA C 1 128 ? 110.083 0.461 204.678 1.00 19.41 ? 128 ALA C CA 1 +ATOM 3709 C C . ALA C 1 128 ? 110.431 1.942 204.578 1.00 21.31 ? 128 ALA C C 1 +ATOM 3710 O O . ALA C 1 128 ? 111.056 2.503 205.478 1.00 24.26 ? 128 ALA C O 1 +ATOM 3711 C CB . ALA C 1 128 ? 111.321 -0.382 204.397 1.00 24.74 ? 128 ALA C CB 1 +ATOM 3712 N N . ASP C 1 129 ? 110.028 2.573 203.481 1.00 19.99 ? 129 ASP C N 1 +ATOM 3713 C CA . ASP C 1 129 ? 110.324 3.982 203.265 1.00 16.51 ? 129 ASP C CA 1 +ATOM 3714 C C . ASP C 1 129 ? 109.515 4.902 204.153 1.00 17.24 ? 129 ASP C C 1 +ATOM 3715 O O . ASP C 1 129 ? 108.328 4.677 204.392 1.00 17.44 ? 129 ASP C O 1 +ATOM 3716 C CB . ASP C 1 129 ? 110.100 4.345 201.801 1.00 19.01 ? 129 ASP C CB 1 +ATOM 3717 C CG . ASP C 1 129 ? 111.205 3.833 200.918 1.00 25.11 ? 129 ASP C CG 1 +ATOM 3718 O OD1 . ASP C 1 129 ? 112.261 3.475 201.485 1.00 27.52 ? 129 ASP C OD1 1 +ATOM 3719 O OD2 . ASP C 1 129 ? 111.026 3.784 199.678 1.00 28.56 ? 129 ASP C OD2 1 +ATOM 3720 N N . THR C 1 130 ? 110.172 5.952 204.629 1.00 17.37 ? 130 THR C N 1 +ATOM 3721 C CA . THR C 1 130 ? 109.543 6.925 205.507 1.00 17.63 ? 130 THR C CA 1 +ATOM 3722 C C . THR C 1 130 ? 108.539 7.814 204.804 1.00 19.96 ? 130 THR C C 1 +ATOM 3723 O O . THR C 1 130 ? 108.772 8.261 203.680 1.00 25.93 ? 130 THR C O 1 +ATOM 3724 C CB . THR C 1 130 ? 110.580 7.827 206.153 1.00 11.93 ? 130 THR C CB 1 +ATOM 3725 O OG1 . THR C 1 130 ? 111.623 7.023 206.710 1.00 18.29 ? 130 THR C OG1 1 +ATOM 3726 C CG2 . THR C 1 130 ? 109.943 8.641 207.247 1.00 11.47 ? 130 THR C CG2 1 +ATOM 3727 N N . ILE C 1 131 ? 107.424 8.073 205.481 1.00 17.08 ? 131 ILE C N 1 +ATOM 3728 C CA . ILE C 1 131 ? 106.379 8.924 204.933 1.00 17.57 ? 131 ILE C CA 1 +ATOM 3729 C C . ILE C 1 131 ? 106.838 10.380 204.960 1.00 18.97 ? 131 ILE C C 1 +ATOM 3730 O O . ILE C 1 131 ? 107.244 10.897 206.009 1.00 20.38 ? 131 ILE C O 1 +ATOM 3731 C CB . ILE C 1 131 ? 105.066 8.804 205.745 1.00 14.69 ? 131 ILE C CB 1 +ATOM 3732 C CG1 . ILE C 1 131 ? 104.362 7.497 205.405 1.00 8.19 ? 131 ILE C CG1 1 +ATOM 3733 C CG2 . ILE C 1 131 ? 104.129 9.959 205.411 1.00 18.81 ? 131 ILE C CG2 1 +ATOM 3734 C CD1 . ILE C 1 131 ? 104.056 6.657 206.596 1.00 2.00 ? 131 ILE C CD1 1 +ATOM 3735 N N . PRO C 1 132 ? 106.804 11.050 203.796 1.00 16.70 ? 132 PRO C N 1 +ATOM 3736 C CA . PRO C 1 132 ? 107.216 12.456 203.708 1.00 18.59 ? 132 PRO C CA 1 +ATOM 3737 C C . PRO C 1 132 ? 106.439 13.342 204.687 1.00 20.65 ? 132 PRO C C 1 +ATOM 3738 O O . PRO C 1 132 ? 105.225 13.195 204.857 1.00 15.34 ? 132 PRO C O 1 +ATOM 3739 C CB . PRO C 1 132 ? 106.959 12.816 202.248 1.00 18.32 ? 132 PRO C CB 1 +ATOM 3740 C CG . PRO C 1 132 ? 106.979 11.498 201.526 1.00 15.51 ? 132 PRO C CG 1 +ATOM 3741 C CD . PRO C 1 132 ? 106.416 10.501 202.487 1.00 13.85 ? 132 PRO C CD 1 +ATOM 3742 N N . ARG C 1 133 ? 107.166 14.258 205.326 1.00 24.10 ? 133 ARG C N 1 +ATOM 3743 C CA . ARG C 1 133 ? 106.622 15.173 206.326 1.00 22.54 ? 133 ARG C CA 1 +ATOM 3744 C C . ARG C 1 133 ? 106.588 16.602 205.816 1.00 24.28 ? 133 ARG C C 1 +ATOM 3745 O O . ARG C 1 133 ? 106.212 17.519 206.548 1.00 26.10 ? 133 ARG C O 1 +ATOM 3746 C CB . ARG C 1 133 ? 107.482 15.127 207.584 1.00 20.86 ? 133 ARG C CB 1 +ATOM 3747 C CG . ARG C 1 133 ? 108.154 13.780 207.827 1.00 46.00 ? 133 ARG C CG 1 +ATOM 3748 C CD . ARG C 1 133 ? 109.279 13.488 206.823 1.00 54.45 ? 133 ARG C CD 1 +ATOM 3749 N NE . ARG C 1 133 ? 110.021 12.261 207.125 1.00 66.41 ? 133 ARG C NE 1 +ATOM 3750 C CZ . ARG C 1 133 ? 111.015 12.178 208.012 1.00 73.55 ? 133 ARG C CZ 1 +ATOM 3751 N NH1 . ARG C 1 133 ? 111.398 13.253 208.696 1.00 74.98 ? 133 ARG C NH1 1 +ATOM 3752 N NH2 . ARG C 1 133 ? 111.637 11.021 208.214 1.00 73.79 ? 133 ARG C NH2 1 +ATOM 3753 N N . TYR C 1 134 ? 106.997 16.797 204.567 1.00 25.26 ? 134 TYR C N 1 +ATOM 3754 C CA . TYR C 1 134 ? 107.003 18.130 204.001 1.00 23.05 ? 134 TYR C CA 1 +ATOM 3755 C C . TYR C 1 134 ? 107.154 18.184 202.493 1.00 23.87 ? 134 TYR C C 1 +ATOM 3756 O O . TYR C 1 134 ? 107.575 17.215 201.861 1.00 28.46 ? 134 TYR C O 1 +ATOM 3757 C CB . TYR C 1 134 ? 108.065 18.980 204.699 1.00 24.19 ? 134 TYR C CB 1 +ATOM 3758 C CG . TYR C 1 134 ? 109.517 18.756 204.332 1.00 31.48 ? 134 TYR C CG 1 +ATOM 3759 C CD1 . TYR C 1 134 ? 109.974 18.966 203.029 1.00 43.93 ? 134 TYR C CD1 1 +ATOM 3760 C CD2 . TYR C 1 134 ? 110.467 18.511 205.327 1.00 38.58 ? 134 TYR C CD2 1 +ATOM 3761 C CE1 . TYR C 1 134 ? 111.355 18.962 202.720 1.00 54.03 ? 134 TYR C CE1 1 +ATOM 3762 C CE2 . TYR C 1 134 ? 111.851 18.505 205.035 1.00 55.29 ? 134 TYR C CE2 1 +ATOM 3763 C CZ . TYR C 1 134 ? 112.294 18.737 203.727 1.00 56.61 ? 134 TYR C CZ 1 +ATOM 3764 O OH . TYR C 1 134 ? 113.656 18.802 203.441 1.00 38.95 ? 134 TYR C OH 1 +ATOM 3765 N N . THR C 1 135 ? 106.794 19.331 201.926 1.00 21.44 ? 135 THR C N 1 +ATOM 3766 C CA . THR C 1 135 ? 106.836 19.551 200.485 1.00 19.75 ? 135 THR C CA 1 +ATOM 3767 C C . THR C 1 135 ? 108.092 19.066 199.775 1.00 20.43 ? 135 THR C C 1 +ATOM 3768 O O . THR C 1 135 ? 108.006 18.354 198.774 1.00 22.88 ? 135 THR C O 1 +ATOM 3769 C CB . THR C 1 135 ? 106.645 21.029 200.161 1.00 18.72 ? 135 THR C CB 1 +ATOM 3770 O OG1 . THR C 1 135 ? 105.539 21.540 200.919 1.00 27.43 ? 135 THR C OG1 1 +ATOM 3771 C CG2 . THR C 1 135 ? 106.382 21.210 198.672 1.00 10.90 ? 135 THR C CG2 1 +ATOM 3772 N N . GLY C 1 136 ? 109.255 19.462 200.272 1.00 18.92 ? 136 GLY C N 1 +ATOM 3773 C CA . GLY C 1 136 ? 110.484 19.020 199.644 1.00 18.21 ? 136 GLY C CA 1 +ATOM 3774 C C . GLY C 1 136 ? 110.514 17.506 199.529 1.00 18.82 ? 136 GLY C C 1 +ATOM 3775 O O . GLY C 1 136 ? 110.754 16.967 198.447 1.00 20.53 ? 136 GLY C O 1 +ATOM 3776 N N . LYS C 1 137 ? 110.263 16.816 200.639 1.00 16.80 ? 137 LYS C N 1 +ATOM 3777 C CA . LYS C 1 137 ? 110.265 15.356 200.640 1.00 17.51 ? 137 LYS C CA 1 +ATOM 3778 C C . LYS C 1 137 ? 109.243 14.808 199.652 1.00 18.16 ? 137 LYS C C 1 +ATOM 3779 O O . LYS C 1 137 ? 109.534 13.901 198.875 1.00 19.94 ? 137 LYS C O 1 +ATOM 3780 C CB . LYS C 1 137 ? 109.958 14.830 202.040 1.00 15.57 ? 137 LYS C CB 1 +ATOM 3781 C CG . LYS C 1 137 ? 110.731 15.543 203.126 1.00 18.68 ? 137 LYS C CG 1 +ATOM 3782 C CD . LYS C 1 137 ? 110.969 14.638 204.320 1.00 21.15 ? 137 LYS C CD 1 +ATOM 3783 C CE . LYS C 1 137 ? 111.613 15.407 205.462 1.00 17.70 ? 137 LYS C CE 1 +ATOM 3784 N NZ . LYS C 1 137 ? 113.017 15.771 205.119 1.00 28.47 ? 137 LYS C NZ 1 +ATOM 3785 N N . MET C 1 138 ? 108.040 15.364 199.680 1.00 17.44 ? 138 MET C N 1 +ATOM 3786 C CA . MET C 1 138 ? 106.988 14.918 198.783 1.00 18.11 ? 138 MET C CA 1 +ATOM 3787 C C . MET C 1 138 ? 107.384 15.073 197.314 1.00 20.14 ? 138 MET C C 1 +ATOM 3788 O O . MET C 1 138 ? 107.158 14.176 196.506 1.00 22.48 ? 138 MET C O 1 +ATOM 3789 C CB . MET C 1 138 ? 105.711 15.705 199.063 1.00 19.60 ? 138 MET C CB 1 +ATOM 3790 C CG . MET C 1 138 ? 104.955 15.216 200.278 1.00 24.23 ? 138 MET C CG 1 +ATOM 3791 S SD . MET C 1 138 ? 103.745 13.970 199.825 1.00 29.89 ? 138 MET C SD 1 +ATOM 3792 C CE . MET C 1 138 ? 103.913 12.887 201.176 1.00 32.80 ? 138 MET C CE 1 +ATOM 3793 N N . SER C 1 139 ? 107.984 16.211 196.976 1.00 17.94 ? 139 SER C N 1 +ATOM 3794 C CA . SER C 1 139 ? 108.392 16.489 195.605 1.00 17.13 ? 139 SER C CA 1 +ATOM 3795 C C . SER C 1 139 ? 109.470 15.548 195.102 1.00 21.54 ? 139 SER C C 1 +ATOM 3796 O O . SER C 1 139 ? 109.554 15.270 193.902 1.00 24.10 ? 139 SER C O 1 +ATOM 3797 C CB . SER C 1 139 ? 108.898 17.918 195.496 1.00 17.27 ? 139 SER C CB 1 +ATOM 3798 O OG . SER C 1 139 ? 110.080 18.073 196.251 1.00 23.91 ? 139 SER C OG 1 +ATOM 3799 N N . ARG C 1 140 ? 110.303 15.066 196.018 1.00 21.79 ? 140 ARG C N 1 +ATOM 3800 C CA . ARG C 1 140 ? 111.382 14.155 195.657 1.00 21.65 ? 140 ARG C CA 1 +ATOM 3801 C C . ARG C 1 140 ? 110.890 12.725 195.504 1.00 21.62 ? 140 ARG C C 1 +ATOM 3802 O O . ARG C 1 140 ? 111.663 11.836 195.167 1.00 26.46 ? 140 ARG C O 1 +ATOM 3803 C CB . ARG C 1 140 ? 112.481 14.201 196.717 1.00 17.69 ? 140 ARG C CB 1 +ATOM 3804 C CG . ARG C 1 140 ? 113.075 15.576 196.902 1.00 18.13 ? 140 ARG C CG 1 +ATOM 3805 C CD . ARG C 1 140 ? 113.849 15.689 198.197 1.00 18.12 ? 140 ARG C CD 1 +ATOM 3806 N NE . ARG C 1 140 ? 114.194 17.078 198.467 1.00 17.75 ? 140 ARG C NE 1 +ATOM 3807 C CZ . ARG C 1 140 ? 113.959 17.692 199.620 1.00 23.68 ? 140 ARG C CZ 1 +ATOM 3808 N NH1 . ARG C 1 140 ? 113.378 17.040 200.617 1.00 28.96 ? 140 ARG C NH1 1 +ATOM 3809 N NH2 . ARG C 1 140 ? 114.295 18.964 199.775 1.00 29.26 ? 140 ARG C NH2 1 +ATOM 3810 N N . THR C 1 141 ? 109.600 12.510 195.742 1.00 22.22 ? 141 THR C N 1 +ATOM 3811 C CA . THR C 1 141 ? 109.020 11.178 195.651 1.00 21.55 ? 141 THR C CA 1 +ATOM 3812 C C . THR C 1 141 ? 108.249 10.914 194.364 1.00 21.66 ? 141 THR C C 1 +ATOM 3813 O O . THR C 1 141 ? 107.560 11.790 193.842 1.00 20.81 ? 141 THR C O 1 +ATOM 3814 C CB . THR C 1 141 ? 108.091 10.918 196.842 1.00 22.98 ? 141 THR C CB 1 +ATOM 3815 O OG1 . THR C 1 141 ? 108.804 11.186 198.057 1.00 26.33 ? 141 THR C OG1 1 +ATOM 3816 C CG2 . THR C 1 141 ? 107.611 9.468 196.844 1.00 26.30 ? 141 THR C CG2 1 +ATOM 3817 N N . ALA C 1 142 ? 108.369 9.683 193.872 1.00 19.52 ? 142 ALA C N 1 +ATOM 3818 C CA . ALA C 1 142 ? 107.711 9.242 192.645 1.00 16.18 ? 142 ALA C CA 1 +ATOM 3819 C C . ALA C 1 142 ? 106.226 9.563 192.581 1.00 14.59 ? 142 ALA C C 1 +ATOM 3820 O O . ALA C 1 142 ? 105.507 9.426 193.567 1.00 16.34 ? 142 ALA C O 1 +ATOM 3821 C CB . ALA C 1 142 ? 107.901 7.747 192.475 1.00 19.00 ? 142 ALA C CB 1 +ATOM 3822 N N . GLY C 1 143 ? 105.775 9.980 191.403 1.00 13.59 ? 143 GLY C N 1 +ATOM 3823 C CA . GLY C 1 143 ? 104.374 10.291 191.199 1.00 10.68 ? 143 GLY C CA 1 +ATOM 3824 C C . GLY C 1 143 ? 103.924 11.591 191.820 1.00 16.16 ? 143 GLY C C 1 +ATOM 3825 O O . GLY C 1 143 ? 102.730 11.861 191.888 1.00 23.02 ? 143 GLY C O 1 +ATOM 3826 N N . PHE C 1 144 ? 104.874 12.405 192.263 1.00 19.92 ? 144 PHE C N 1 +ATOM 3827 C CA . PHE C 1 144 ? 104.562 13.678 192.896 1.00 18.21 ? 144 PHE C CA 1 +ATOM 3828 C C . PHE C 1 144 ? 103.624 14.569 192.100 1.00 21.07 ? 144 PHE C C 1 +ATOM 3829 O O . PHE C 1 144 ? 103.684 14.619 190.871 1.00 23.42 ? 144 PHE C O 1 +ATOM 3830 C CB . PHE C 1 144 ? 105.842 14.452 193.174 1.00 15.06 ? 144 PHE C CB 1 +ATOM 3831 C CG . PHE C 1 144 ? 105.608 15.814 193.747 1.00 15.25 ? 144 PHE C CG 1 +ATOM 3832 C CD1 . PHE C 1 144 ? 104.993 15.961 194.991 1.00 14.03 ? 144 PHE C CD1 1 +ATOM 3833 C CD2 . PHE C 1 144 ? 106.000 16.954 193.049 1.00 12.83 ? 144 PHE C CD2 1 +ATOM 3834 C CE1 . PHE C 1 144 ? 104.772 17.231 195.536 1.00 12.16 ? 144 PHE C CE1 1 +ATOM 3835 C CE2 . PHE C 1 144 ? 105.785 18.229 193.582 1.00 13.25 ? 144 PHE C CE2 1 +ATOM 3836 C CZ . PHE C 1 144 ? 105.170 18.366 194.830 1.00 10.19 ? 144 PHE C CZ 1 +ATOM 3837 N N . VAL C 1 145 ? 102.757 15.270 192.826 1.00 20.93 ? 145 VAL C N 1 +ATOM 3838 C CA . VAL C 1 145 ? 101.804 16.200 192.234 1.00 22.11 ? 145 VAL C CA 1 +ATOM 3839 C C . VAL C 1 145 ? 101.252 17.133 193.324 1.00 24.49 ? 145 VAL C C 1 +ATOM 3840 O O . VAL C 1 145 ? 101.085 16.721 194.472 1.00 25.35 ? 145 VAL C O 1 +ATOM 3841 C CB . VAL C 1 145 ? 100.657 15.445 191.513 1.00 17.73 ? 145 VAL C CB 1 +ATOM 3842 C CG1 . VAL C 1 145 ? 99.678 14.877 192.512 1.00 20.69 ? 145 VAL C CG1 1 +ATOM 3843 C CG2 . VAL C 1 145 ? 99.953 16.378 190.563 1.00 25.31 ? 145 VAL C CG2 1 +ATOM 3844 N N . THR C 1 146 ? 101.015 18.397 192.966 1.00 26.13 ? 146 THR C N 1 +ATOM 3845 C CA . THR C 1 146 ? 100.493 19.403 193.900 1.00 27.03 ? 146 THR C CA 1 +ATOM 3846 C C . THR C 1 146 ? 99.459 20.218 193.171 1.00 31.70 ? 146 THR C C 1 +ATOM 3847 O O . THR C 1 146 ? 99.523 20.355 191.949 1.00 34.78 ? 146 THR C O 1 +ATOM 3848 C CB . THR C 1 146 ? 101.541 20.432 194.336 1.00 28.11 ? 146 THR C CB 1 +ATOM 3849 O OG1 . THR C 1 146 ? 102.845 19.973 193.981 1.00 38.52 ? 146 THR C OG1 1 +ATOM 3850 C CG2 . THR C 1 146 ? 101.458 20.687 195.826 1.00 23.13 ? 146 THR C CG2 1 +ATOM 3851 N N . SER C 1 147 ? 98.531 20.801 193.920 1.00 28.11 ? 147 SER C N 1 +ATOM 3852 C CA . SER C 1 147 ? 97.512 21.611 193.292 1.00 26.09 ? 147 SER C CA 1 +ATOM 3853 C C . SER C 1 147 ? 96.830 22.533 194.271 1.00 30.84 ? 147 SER C C 1 +ATOM 3854 O O . SER C 1 147 ? 96.745 22.241 195.465 1.00 29.50 ? 147 SER C O 1 +ATOM 3855 C CB . SER C 1 147 ? 96.478 20.709 192.628 1.00 28.54 ? 147 SER C CB 1 +ATOM 3856 O OG . SER C 1 147 ? 95.354 21.441 192.184 1.00 44.05 ? 147 SER C OG 1 +ATOM 3857 N N . SER C 1 148 ? 96.368 23.670 193.765 1.00 35.04 ? 148 SER C N 1 +ATOM 3858 C CA . SER C 1 148 ? 95.644 24.606 194.599 1.00 33.92 ? 148 SER C CA 1 +ATOM 3859 C C . SER C 1 148 ? 94.475 23.721 195.053 1.00 35.51 ? 148 SER C C 1 +ATOM 3860 O O . SER C 1 148 ? 93.842 23.006 194.259 1.00 49.77 ? 148 SER C O 1 +ATOM 3861 C CB . SER C 1 148 ? 95.176 25.807 193.759 1.00 37.02 ? 148 SER C CB 1 +ATOM 3862 O OG . SER C 1 148 ? 93.920 26.300 194.179 1.00 41.96 ? 148 SER C OG 1 +ATOM 3863 N N . VAL C 1 149 ? 94.232 23.722 196.351 1.00 23.01 ? 149 VAL C N 1 +ATOM 3864 C CA . VAL C 1 149 ? 93.155 22.927 196.906 1.00 19.63 ? 149 VAL C CA 1 +ATOM 3865 C C . VAL C 1 149 ? 91.831 23.232 196.222 1.00 21.77 ? 149 VAL C C 1 +ATOM 3866 O O . VAL C 1 149 ? 90.880 22.452 196.309 1.00 23.70 ? 149 VAL C O 1 +ATOM 3867 C CB . VAL C 1 149 ? 92.999 23.186 198.395 1.00 13.16 ? 149 VAL C CB 1 +ATOM 3868 C CG1 . VAL C 1 149 ? 92.224 22.083 199.010 1.00 3.78 ? 149 VAL C CG1 1 +ATOM 3869 C CG2 . VAL C 1 149 ? 94.350 23.229 199.051 1.00 12.64 ? 149 VAL C CG2 1 +ATOM 3870 N N . TRP C 1 150 ? 91.748 24.371 195.548 1.00 21.19 ? 150 TRP C N 1 +ATOM 3871 C CA . TRP C 1 150 ? 90.514 24.693 194.866 1.00 16.87 ? 150 TRP C CA 1 +ATOM 3872 C C . TRP C 1 150 ? 90.603 24.483 193.375 1.00 18.73 ? 150 TRP C C 1 +ATOM 3873 O O . TRP C 1 150 ? 89.741 24.944 192.645 1.00 21.87 ? 150 TRP C O 1 +ATOM 3874 C CB . TRP C 1 150 ? 90.060 26.120 195.166 1.00 17.38 ? 150 TRP C CB 1 +ATOM 3875 C CG . TRP C 1 150 ? 91.033 27.204 194.910 1.00 17.94 ? 150 TRP C CG 1 +ATOM 3876 C CD1 . TRP C 1 150 ? 91.847 27.801 195.836 1.00 22.55 ? 150 TRP C CD1 1 +ATOM 3877 C CD2 . TRP C 1 150 ? 91.221 27.918 193.695 1.00 20.15 ? 150 TRP C CD2 1 +ATOM 3878 N NE1 . TRP C 1 150 ? 92.521 28.847 195.276 1.00 26.79 ? 150 TRP C NE1 1 +ATOM 3879 C CE2 . TRP C 1 150 ? 92.159 28.948 193.947 1.00 23.69 ? 150 TRP C CE2 1 +ATOM 3880 C CE3 . TRP C 1 150 ? 90.696 27.804 192.398 1.00 20.23 ? 150 TRP C CE3 1 +ATOM 3881 C CZ2 . TRP C 1 150 ? 92.579 29.858 192.972 1.00 22.10 ? 150 TRP C CZ2 1 +ATOM 3882 C CZ3 . TRP C 1 150 ? 91.104 28.705 191.423 1.00 19.81 ? 150 TRP C CZ3 1 +ATOM 3883 C CH2 . TRP C 1 150 ? 92.038 29.713 191.714 1.00 20.62 ? 150 TRP C CH2 1 +ATOM 3884 N N . TYR C 1 151 ? 91.632 23.775 192.915 1.00 18.60 ? 151 TYR C N 1 +ATOM 3885 C CA . TYR C 1 151 ? 91.771 23.499 191.490 1.00 17.58 ? 151 TYR C CA 1 +ATOM 3886 C C . TYR C 1 151 ? 91.454 22.026 191.215 1.00 22.49 ? 151 TYR C C 1 +ATOM 3887 O O . TYR C 1 151 ? 91.633 21.175 192.083 1.00 23.45 ? 151 TYR C O 1 +ATOM 3888 C CB . TYR C 1 151 ? 93.195 23.817 191.018 1.00 15.66 ? 151 TYR C CB 1 +ATOM 3889 C CG . TYR C 1 151 ? 93.511 23.352 189.604 1.00 15.96 ? 151 TYR C CG 1 +ATOM 3890 C CD1 . TYR C 1 151 ? 93.017 24.039 188.495 1.00 17.01 ? 151 TYR C CD1 1 +ATOM 3891 C CD2 . TYR C 1 151 ? 94.280 22.208 189.375 1.00 15.66 ? 151 TYR C CD2 1 +ATOM 3892 C CE1 . TYR C 1 151 ? 93.286 23.606 187.194 1.00 19.20 ? 151 TYR C CE1 1 +ATOM 3893 C CE2 . TYR C 1 151 ? 94.555 21.764 188.078 1.00 21.40 ? 151 TYR C CE2 1 +ATOM 3894 C CZ . TYR C 1 151 ? 94.046 22.464 186.992 1.00 23.66 ? 151 TYR C CZ 1 +ATOM 3895 O OH . TYR C 1 151 ? 94.276 22.022 185.706 1.00 25.57 ? 151 TYR C OH 1 +ATOM 3896 N N . GLY C 1 152 ? 90.958 21.720 190.020 1.00 27.27 ? 152 GLY C N 1 +ATOM 3897 C CA . GLY C 1 152 ? 90.686 20.330 189.691 1.00 30.24 ? 152 GLY C CA 1 +ATOM 3898 C C . GLY C 1 152 ? 89.265 19.804 189.653 1.00 28.35 ? 152 GLY C C 1 +ATOM 3899 O O . GLY C 1 152 ? 89.075 18.589 189.596 1.00 34.25 ? 152 GLY C O 1 +ATOM 3900 N N . ALA C 1 153 ? 88.271 20.686 189.672 1.00 28.38 ? 153 ALA C N 1 +ATOM 3901 C CA . ALA C 1 153 ? 86.882 20.241 189.633 1.00 25.20 ? 153 ALA C CA 1 +ATOM 3902 C C . ALA C 1 153 ? 86.590 19.520 188.324 1.00 23.86 ? 153 ALA C C 1 +ATOM 3903 O O . ALA C 1 153 ? 85.733 18.646 188.267 1.00 26.25 ? 153 ALA C O 1 +ATOM 3904 C CB . ALA C 1 153 ? 85.943 21.419 189.809 1.00 24.21 ? 153 ALA C CB 1 +ATOM 3905 N N . GLU C 1 154 ? 87.313 19.883 187.272 1.00 25.44 ? 154 GLU C N 1 +ATOM 3906 C CA . GLU C 1 154 ? 87.136 19.245 185.973 1.00 26.27 ? 154 GLU C CA 1 +ATOM 3907 C C . GLU C 1 154 ? 87.449 17.745 186.082 1.00 25.45 ? 154 GLU C C 1 +ATOM 3908 O O . GLU C 1 154 ? 87.201 16.977 185.155 1.00 24.98 ? 154 GLU C O 1 +ATOM 3909 C CB . GLU C 1 154 ? 88.065 19.899 184.948 1.00 30.16 ? 154 GLU C CB 1 +ATOM 3910 C CG . GLU C 1 154 ? 87.397 20.249 183.633 1.00 44.11 ? 154 GLU C CG 1 +ATOM 3911 C CD . GLU C 1 154 ? 86.211 21.180 183.807 1.00 54.97 ? 154 GLU C CD 1 +ATOM 3912 O OE1 . GLU C 1 154 ? 86.391 22.272 184.391 1.00 59.73 ? 154 GLU C OE1 1 +ATOM 3913 O OE2 . GLU C 1 154 ? 85.098 20.819 183.356 1.00 57.41 ? 154 GLU C OE2 1 +ATOM 3914 N N . GLY C 1 155 ? 88.000 17.340 187.224 1.00 25.31 ? 155 GLY C N 1 +ATOM 3915 C CA . GLY C 1 155 ? 88.334 15.947 187.442 1.00 23.94 ? 155 GLY C CA 1 +ATOM 3916 C C . GLY C 1 155 ? 87.081 15.110 187.593 1.00 26.93 ? 155 GLY C C 1 +ATOM 3917 O O . GLY C 1 155 ? 87.122 13.883 187.536 1.00 30.23 ? 155 GLY C O 1 +ATOM 3918 N N . CYS C 1 156 ? 85.957 15.783 187.796 1.00 27.65 ? 156 CYS C N 1 +ATOM 3919 C CA . CYS C 1 156 ? 84.681 15.104 187.935 1.00 26.48 ? 156 CYS C CA 1 +ATOM 3920 C C . CYS C 1 156 ? 84.375 14.370 186.640 1.00 28.33 ? 156 CYS C C 1 +ATOM 3921 O O . CYS C 1 156 ? 83.866 13.254 186.653 1.00 33.10 ? 156 CYS C O 1 +ATOM 3922 C CB . CYS C 1 156 ? 83.580 16.118 188.212 1.00 23.68 ? 156 CYS C CB 1 +ATOM 3923 S SG . CYS C 1 156 ? 83.540 16.696 189.912 1.00 34.66 ? 156 CYS C SG 1 +ATOM 3924 N N . HIS C 1 157 ? 84.694 15.005 185.519 1.00 27.72 ? 157 HIS C N 1 +ATOM 3925 C CA . HIS C 1 157 ? 84.441 14.416 184.212 1.00 28.40 ? 157 HIS C CA 1 +ATOM 3926 C C . HIS C 1 157 ? 85.366 13.250 183.929 1.00 30.37 ? 157 HIS C C 1 +ATOM 3927 O O . HIS C 1 157 ? 85.118 12.444 183.030 1.00 31.23 ? 157 HIS C O 1 +ATOM 3928 C CB . HIS C 1 157 ? 84.588 15.479 183.128 1.00 30.64 ? 157 HIS C CB 1 +ATOM 3929 C CG . HIS C 1 157 ? 83.498 16.503 183.150 1.00 37.39 ? 157 HIS C CG 1 +ATOM 3930 N ND1 . HIS C 1 157 ? 83.690 17.805 182.743 1.00 40.84 ? 157 HIS C ND1 1 +ATOM 3931 C CD2 . HIS C 1 157 ? 82.210 16.420 183.562 1.00 41.18 ? 157 HIS C CD2 1 +ATOM 3932 C CE1 . HIS C 1 157 ? 82.566 18.483 182.905 1.00 47.28 ? 157 HIS C CE1 1 +ATOM 3933 N NE2 . HIS C 1 157 ? 81.653 17.665 183.401 1.00 45.78 ? 157 HIS C NE2 1 +ATOM 3934 N N . LEU C 1 158 ? 86.442 13.161 184.696 1.00 30.73 ? 158 LEU C N 1 +ATOM 3935 C CA . LEU C 1 158 ? 87.382 12.073 184.518 1.00 30.06 ? 158 LEU C CA 1 +ATOM 3936 C C . LEU C 1 158 ? 86.724 10.796 185.025 1.00 33.61 ? 158 LEU C C 1 +ATOM 3937 O O . LEU C 1 158 ? 86.766 9.759 184.365 1.00 35.77 ? 158 LEU C O 1 +ATOM 3938 C CB . LEU C 1 158 ? 88.660 12.355 185.301 1.00 28.51 ? 158 LEU C CB 1 +ATOM 3939 C CG . LEU C 1 158 ? 89.872 11.540 184.865 1.00 28.60 ? 158 LEU C CG 1 +ATOM 3940 C CD1 . LEU C 1 158 ? 90.040 11.687 183.365 1.00 30.50 ? 158 LEU C CD1 1 +ATOM 3941 C CD2 . LEU C 1 158 ? 91.117 12.007 185.607 1.00 22.49 ? 158 LEU C CD2 1 +ATOM 3942 N N . LEU C 1 159 ? 86.096 10.896 186.194 1.00 34.48 ? 159 LEU C N 1 +ATOM 3943 C CA . LEU C 1 159 ? 85.417 9.771 186.825 1.00 36.46 ? 159 LEU C CA 1 +ATOM 3944 C C . LEU C 1 159 ? 84.415 9.083 185.913 1.00 41.70 ? 159 LEU C C 1 +ATOM 3945 O O . LEU C 1 159 ? 84.041 7.934 186.150 1.00 48.32 ? 159 LEU C O 1 +ATOM 3946 C CB . LEU C 1 159 ? 84.709 10.233 188.097 1.00 31.31 ? 159 LEU C CB 1 +ATOM 3947 C CG . LEU C 1 159 ? 85.614 10.896 189.137 1.00 34.53 ? 159 LEU C CG 1 +ATOM 3948 C CD1 . LEU C 1 159 ? 84.904 10.915 190.477 1.00 39.33 ? 159 LEU C CD1 1 +ATOM 3949 C CD2 . LEU C 1 159 ? 86.934 10.148 189.244 1.00 32.40 ? 159 LEU C CD2 1 +ATOM 3950 N N . SER C 1 160 ? 83.967 9.784 184.879 1.00 44.74 ? 160 SER C N 1 +ATOM 3951 C CA . SER C 1 160 ? 83.019 9.206 183.933 1.00 46.04 ? 160 SER C CA 1 +ATOM 3952 C C . SER C 1 160 ? 83.728 9.091 182.597 1.00 46.56 ? 160 SER C C 1 +ATOM 3953 O O . SER C 1 160 ? 84.504 8.171 182.378 1.00 46.66 ? 160 SER C O 1 +ATOM 3954 C CB . SER C 1 160 ? 81.789 10.094 183.791 1.00 42.65 ? 160 SER C CB 1 +ATOM 3955 O OG . SER C 1 160 ? 82.030 11.372 184.351 1.00 52.56 ? 160 SER C OG 1 +ATOM 3956 N N . GLY C 1 161 ? 83.472 10.037 181.706 1.00 51.80 ? 161 GLY C N 1 +ATOM 3957 C CA . GLY C 1 161 ? 84.127 10.001 180.410 1.00 54.61 ? 161 GLY C CA 1 +ATOM 3958 C C . GLY C 1 161 ? 85.637 10.035 180.554 1.00 52.65 ? 161 GLY C C 1 +ATOM 3959 O O . GLY C 1 161 ? 86.249 9.065 180.984 1.00 51.27 ? 161 GLY C O 1 +ATOM 3960 N N . GLY C 1 162 ? 86.240 11.157 180.188 1.00 48.98 ? 162 GLY C N 1 +ATOM 3961 C CA . GLY C 1 162 ? 87.679 11.289 180.297 1.00 54.25 ? 162 GLY C CA 1 +ATOM 3962 C C . GLY C 1 162 ? 88.021 12.754 180.407 1.00 59.85 ? 162 GLY C C 1 +ATOM 3963 O O . GLY C 1 162 ? 87.278 13.509 181.026 1.00 63.62 ? 162 GLY C O 1 +ATOM 3964 N N . SER C 1 163 ? 89.133 13.151 179.798 1.00 63.80 ? 163 SER C N 1 +ATOM 3965 C CA . SER C 1 163 ? 89.609 14.533 179.806 1.00 64.52 ? 163 SER C CA 1 +ATOM 3966 C C . SER C 1 163 ? 90.313 14.875 181.120 1.00 62.39 ? 163 SER C C 1 +ATOM 3967 O O . SER C 1 163 ? 89.807 15.646 181.943 1.00 60.47 ? 163 SER C O 1 +ATOM 3968 C CB . SER C 1 163 ? 88.449 15.519 179.505 1.00 70.98 ? 163 SER C CB 1 +ATOM 3969 O OG . SER C 1 163 ? 87.599 15.769 180.618 1.00 75.88 ? 163 SER C OG 1 +ATOM 3970 N N . ALA C 1 164 ? 91.490 14.282 181.320 1.00 58.65 ? 164 ALA C N 1 +ATOM 3971 C CA . ALA C 1 164 ? 92.282 14.534 182.529 1.00 56.95 ? 164 ALA C CA 1 +ATOM 3972 C C . ALA C 1 164 ? 93.106 15.799 182.335 1.00 59.20 ? 164 ALA C C 1 +ATOM 3973 O O . ALA C 1 164 ? 94.014 16.094 183.121 1.00 54.98 ? 164 ALA C O 1 +ATOM 3974 C CB . ALA C 1 164 ? 93.202 13.351 182.814 1.00 46.25 ? 164 ALA C CB 1 +ATOM 3975 N N . ARG C 1 165 ? 92.769 16.535 181.276 1.00 60.89 ? 165 ARG C N 1 +ATOM 3976 C CA . ARG C 1 165 ? 93.449 17.769 180.910 1.00 57.44 ? 165 ARG C CA 1 +ATOM 3977 C C . ARG C 1 165 ? 93.581 18.706 182.104 1.00 53.26 ? 165 ARG C C 1 +ATOM 3978 O O . ARG C 1 165 ? 94.661 19.196 182.417 1.00 49.61 ? 165 ARG C O 1 +ATOM 3979 C CB . ARG C 1 165 ? 92.671 18.464 179.787 1.00 68.64 ? 165 ARG C CB 1 +ATOM 3980 C CG . ARG C 1 165 ? 93.530 19.077 178.684 1.00 77.94 ? 165 ARG C CG 1 +ATOM 3981 C CD . ARG C 1 165 ? 92.695 19.962 177.744 1.00 86.86 ? 165 ARG C CD 1 +ATOM 3982 N NE . ARG C 1 165 ? 92.393 21.261 178.352 1.00 97.20 ? 165 ARG C NE 1 +ATOM 3983 C CZ . ARG C 1 165 ? 92.807 22.433 177.873 1.00 100.00 ? 165 ARG C CZ 1 +ATOM 3984 N NH1 . ARG C 1 165 ? 93.551 22.477 176.772 1.00 100.00 ? 165 ARG C NH1 1 +ATOM 3985 N NH2 . ARG C 1 165 ? 92.503 23.562 178.509 1.00 96.82 ? 165 ARG C NH2 1 +ATOM 3986 N N . ASN C 1 166 ? 92.463 18.939 182.785 1.00 45.97 ? 166 ASN C N 1 +ATOM 3987 C CA . ASN C 1 166 ? 92.447 19.833 183.942 1.00 39.38 ? 166 ASN C CA 1 +ATOM 3988 C C . ASN C 1 166 ? 92.123 19.180 185.257 1.00 34.89 ? 166 ASN C C 1 +ATOM 3989 O O . ASN C 1 166 ? 91.424 19.760 186.097 1.00 32.33 ? 166 ASN C O 1 +ATOM 3990 C CB . ASN C 1 166 ? 91.468 20.964 183.712 1.00 43.96 ? 166 ASN C CB 1 +ATOM 3991 C CG . ASN C 1 166 ? 92.047 22.057 182.870 1.00 46.88 ? 166 ASN C CG 1 +ATOM 3992 O OD1 . ASN C 1 166 ? 91.836 22.084 181.656 1.00 54.11 ? 166 ASN C OD1 1 +ATOM 3993 N ND2 . ASN C 1 166 ? 92.808 22.963 183.500 1.00 43.47 ? 166 ASN C ND2 1 +ATOM 3994 N N . ALA C 1 167 ? 92.623 17.960 185.437 1.00 28.91 ? 167 ALA C N 1 +ATOM 3995 C CA . ALA C 1 167 ? 92.366 17.192 186.643 1.00 27.83 ? 167 ALA C CA 1 +ATOM 3996 C C . ALA C 1 167 ? 93.624 17.063 187.487 1.00 29.01 ? 167 ALA C C 1 +ATOM 3997 O O . ALA C 1 167 ? 94.737 17.119 186.971 1.00 34.84 ? 167 ALA C O 1 +ATOM 3998 C CB . ALA C 1 167 ? 91.874 15.818 186.255 1.00 21.99 ? 167 ALA C CB 1 +ATOM 3999 N N . VAL C 1 168 ? 93.450 16.919 188.793 1.00 27.30 ? 168 VAL C N 1 +ATOM 4000 C CA . VAL C 1 168 ? 94.588 16.736 189.685 1.00 23.58 ? 168 VAL C CA 1 +ATOM 4001 C C . VAL C 1 168 ? 94.660 15.231 189.951 1.00 25.43 ? 168 VAL C C 1 +ATOM 4002 O O . VAL C 1 168 ? 93.927 14.698 190.786 1.00 28.63 ? 168 VAL C O 1 +ATOM 4003 C CB . VAL C 1 168 ? 94.383 17.493 190.999 1.00 19.49 ? 168 VAL C CB 1 +ATOM 4004 C CG1 . VAL C 1 168 ? 95.569 17.272 191.912 1.00 15.18 ? 168 VAL C CG1 1 +ATOM 4005 C CG2 . VAL C 1 168 ? 94.198 18.966 190.708 1.00 18.17 ? 168 VAL C CG2 1 +ATOM 4006 N N . VAL C 1 169 ? 95.541 14.550 189.224 1.00 24.26 ? 169 VAL C N 1 +ATOM 4007 C CA . VAL C 1 169 ? 95.678 13.106 189.354 1.00 21.48 ? 169 VAL C CA 1 +ATOM 4008 C C . VAL C 1 169 ? 97.065 12.621 189.783 1.00 23.29 ? 169 VAL C C 1 +ATOM 4009 O O . VAL C 1 169 ? 98.088 13.159 189.352 1.00 29.64 ? 169 VAL C O 1 +ATOM 4010 C CB . VAL C 1 169 ? 95.327 12.432 188.018 1.00 15.65 ? 169 VAL C CB 1 +ATOM 4011 C CG1 . VAL C 1 169 ? 95.371 10.926 188.158 1.00 19.40 ? 169 VAL C CG1 1 +ATOM 4012 C CG2 . VAL C 1 169 ? 93.964 12.887 187.561 1.00 11.36 ? 169 VAL C CG2 1 +ATOM 4013 N N . ALA C 1 170 ? 97.090 11.602 190.637 1.00 21.55 ? 170 ALA C N 1 +ATOM 4014 C CA . ALA C 1 170 ? 98.346 11.012 191.091 1.00 21.88 ? 170 ALA C CA 1 +ATOM 4015 C C . ALA C 1 170 ? 98.369 9.576 190.563 1.00 22.36 ? 170 ALA C C 1 +ATOM 4016 O O . ALA C 1 170 ? 97.671 8.698 191.081 1.00 24.96 ? 170 ALA C O 1 +ATOM 4017 C CB . ALA C 1 170 ? 98.425 11.025 192.615 1.00 17.07 ? 170 ALA C CB 1 +ATOM 4018 N N . SER C 1 171 ? 99.167 9.340 189.527 1.00 18.63 ? 171 SER C N 1 +ATOM 4019 C CA . SER C 1 171 ? 99.245 8.017 188.924 1.00 19.17 ? 171 SER C CA 1 +ATOM 4020 C C . SER C 1 171 ? 100.306 7.115 189.520 1.00 20.48 ? 171 SER C C 1 +ATOM 4021 O O . SER C 1 171 ? 101.439 7.528 189.741 1.00 24.57 ? 171 SER C O 1 +ATOM 4022 C CB . SER C 1 171 ? 99.486 8.139 187.427 1.00 15.51 ? 171 SER C CB 1 +ATOM 4023 O OG . SER C 1 171 ? 98.308 8.566 186.775 1.00 32.23 ? 171 SER C OG 1 +ATOM 4024 N N . MET C 1 172 ? 99.927 5.870 189.770 1.00 23.39 ? 172 MET C N 1 +ATOM 4025 C CA . MET C 1 172 ? 100.845 4.901 190.332 1.00 22.76 ? 172 MET C CA 1 +ATOM 4026 C C . MET C 1 172 ? 101.545 4.143 189.214 1.00 23.47 ? 172 MET C C 1 +ATOM 4027 O O . MET C 1 172 ? 100.915 3.753 188.238 1.00 25.10 ? 172 MET C O 1 +ATOM 4028 C CB . MET C 1 172 ? 100.088 3.915 191.221 1.00 23.36 ? 172 MET C CB 1 +ATOM 4029 C CG . MET C 1 172 ? 100.945 2.763 191.713 1.00 28.47 ? 172 MET C CG 1 +ATOM 4030 S SD . MET C 1 172 ? 100.030 1.231 191.892 1.00 36.48 ? 172 MET C SD 1 +ATOM 4031 C CE . MET C 1 172 ? 99.462 1.430 193.527 1.00 34.10 ? 172 MET C CE 1 +ATOM 4032 N N . ASP C 1 173 ? 102.850 3.943 189.363 1.00 23.43 ? 173 ASP C N 1 +ATOM 4033 C CA . ASP C 1 173 ? 103.638 3.211 188.383 1.00 24.91 ? 173 ASP C CA 1 +ATOM 4034 C C . ASP C 1 173 ? 103.187 1.751 188.423 1.00 27.64 ? 173 ASP C C 1 +ATOM 4035 O O . ASP C 1 173 ? 103.522 1.018 189.351 1.00 30.38 ? 173 ASP C O 1 +ATOM 4036 C CB . ASP C 1 173 ? 105.116 3.314 188.743 1.00 25.15 ? 173 ASP C CB 1 +ATOM 4037 C CG . ASP C 1 173 ? 106.022 2.765 187.661 1.00 34.37 ? 173 ASP C CG 1 +ATOM 4038 O OD1 . ASP C 1 173 ? 105.513 2.237 186.646 1.00 32.74 ? 173 ASP C OD1 1 +ATOM 4039 O OD2 . ASP C 1 173 ? 107.253 2.862 187.836 1.00 42.92 ? 173 ASP C OD2 1 +ATOM 4040 N N . CYS C 1 174 ? 102.429 1.330 187.417 1.00 29.00 ? 174 CYS C N 1 +ATOM 4041 C CA . CYS C 1 174 ? 101.915 -0.030 187.379 1.00 28.28 ? 174 CYS C CA 1 +ATOM 4042 C C . CYS C 1 174 ? 102.698 -0.947 186.478 1.00 35.52 ? 174 CYS C C 1 +ATOM 4043 O O . CYS C 1 174 ? 102.622 -2.169 186.615 1.00 42.43 ? 174 CYS C O 1 +ATOM 4044 C CB . CYS C 1 174 ? 100.458 -0.025 186.942 1.00 25.68 ? 174 CYS C CB 1 +ATOM 4045 S SG . CYS C 1 174 ? 99.372 0.578 188.220 1.00 23.26 ? 174 CYS C SG 1 +ATOM 4046 N N . SER C 1 175 ? 103.429 -0.370 185.534 1.00 40.83 ? 175 SER C N 1 +ATOM 4047 C CA . SER C 1 175 ? 104.239 -1.183 184.643 1.00 44.13 ? 175 SER C CA 1 +ATOM 4048 C C . SER C 1 175 ? 105.241 -1.855 185.561 1.00 49.48 ? 175 SER C C 1 +ATOM 4049 O O . SER C 1 175 ? 105.649 -1.269 186.571 1.00 56.67 ? 175 SER C O 1 +ATOM 4050 C CB . SER C 1 175 ? 104.981 -0.304 183.639 1.00 45.62 ? 175 SER C CB 1 +ATOM 4051 O OG . SER C 1 175 ? 105.962 0.487 184.292 1.00 43.74 ? 175 SER C OG 1 +ATOM 4052 N N . ARG C 1 176 ? 105.626 -3.080 185.236 1.00 45.01 ? 176 ARG C N 1 +ATOM 4053 C CA . ARG C 1 176 ? 106.601 -3.789 186.053 1.00 49.32 ? 176 ARG C CA 1 +ATOM 4054 C C . ARG C 1 176 ? 106.061 -4.299 187.389 1.00 44.96 ? 176 ARG C C 1 +ATOM 4055 O O . ARG C 1 176 ? 106.797 -4.934 188.145 1.00 45.30 ? 176 ARG C O 1 +ATOM 4056 C CB . ARG C 1 176 ? 107.834 -2.906 186.299 1.00 54.91 ? 176 ARG C CB 1 +ATOM 4057 C CG . ARG C 1 176 ? 108.821 -2.886 185.144 1.00 61.31 ? 176 ARG C CG 1 +ATOM 4058 C CD . ARG C 1 176 ? 108.566 -1.708 184.222 1.00 68.74 ? 176 ARG C CD 1 +ATOM 4059 N NE . ARG C 1 176 ? 109.780 -1.286 183.529 1.00 76.38 ? 176 ARG C NE 1 +ATOM 4060 C CZ . ARG C 1 176 ? 109.840 -0.265 182.679 1.00 81.60 ? 176 ARG C CZ 1 +ATOM 4061 N NH1 . ARG C 1 176 ? 108.753 0.451 182.409 1.00 81.93 ? 176 ARG C NH1 1 +ATOM 4062 N NH2 . ARG C 1 176 ? 110.993 0.044 182.099 1.00 84.10 ? 176 ARG C NH2 1 +ATOM 4063 N N . VAL C 1 177 ? 104.799 -4.012 187.699 1.00 41.08 ? 177 VAL C N 1 +ATOM 4064 C CA . VAL C 1 177 ? 104.217 -4.529 188.939 1.00 38.98 ? 177 VAL C CA 1 +ATOM 4065 C C . VAL C 1 177 ? 103.736 -5.925 188.561 1.00 37.16 ? 177 VAL C C 1 +ATOM 4066 O O . VAL C 1 177 ? 102.952 -6.083 187.625 1.00 38.07 ? 177 VAL C O 1 +ATOM 4067 C CB . VAL C 1 177 ? 103.009 -3.692 189.429 1.00 36.94 ? 177 VAL C CB 1 +ATOM 4068 C CG1 . VAL C 1 177 ? 102.325 -4.397 190.597 1.00 26.50 ? 177 VAL C CG1 1 +ATOM 4069 C CG2 . VAL C 1 177 ? 103.475 -2.312 189.867 1.00 40.50 ? 177 VAL C CG2 1 +ATOM 4070 N N . GLY C 1 178 ? 104.210 -6.938 189.277 1.00 33.16 ? 178 GLY C N 1 +ATOM 4071 C CA . GLY C 1 178 ? 103.828 -8.296 188.939 1.00 32.95 ? 178 GLY C CA 1 +ATOM 4072 C C . GLY C 1 178 ? 102.515 -8.781 189.510 1.00 31.41 ? 178 GLY C C 1 +ATOM 4073 O O . GLY C 1 178 ? 101.700 -8.002 190.002 1.00 35.90 ? 178 GLY C O 1 +ATOM 4074 N N . TRP C 1 179 ? 102.304 -10.087 189.438 1.00 27.93 ? 179 TRP C N 1 +ATOM 4075 C CA . TRP C 1 179 ? 101.088 -10.674 189.965 1.00 26.40 ? 179 TRP C CA 1 +ATOM 4076 C C . TRP C 1 179 ? 101.195 -10.769 191.474 1.00 22.88 ? 179 TRP C C 1 +ATOM 4077 O O . TRP C 1 179 ? 102.072 -11.445 191.997 1.00 22.07 ? 179 TRP C O 1 +ATOM 4078 C CB . TRP C 1 179 ? 100.869 -12.059 189.364 1.00 23.91 ? 179 TRP C CB 1 +ATOM 4079 C CG . TRP C 1 179 ? 100.353 -11.979 187.981 1.00 24.39 ? 179 TRP C CG 1 +ATOM 4080 C CD1 . TRP C 1 179 ? 101.075 -12.073 186.830 1.00 29.13 ? 179 TRP C CD1 1 +ATOM 4081 C CD2 . TRP C 1 179 ? 99.005 -11.711 187.590 1.00 24.20 ? 179 TRP C CD2 1 +ATOM 4082 N NE1 . TRP C 1 179 ? 100.258 -11.878 185.740 1.00 28.76 ? 179 TRP C NE1 1 +ATOM 4083 C CE2 . TRP C 1 179 ? 98.981 -11.659 186.179 1.00 22.48 ? 179 TRP C CE2 1 +ATOM 4084 C CE3 . TRP C 1 179 ? 97.811 -11.519 188.295 1.00 21.85 ? 179 TRP C CE3 1 +ATOM 4085 C CZ2 . TRP C 1 179 ? 97.815 -11.409 185.461 1.00 22.96 ? 179 TRP C CZ2 1 +ATOM 4086 C CZ3 . TRP C 1 179 ? 96.649 -11.270 187.579 1.00 25.68 ? 179 TRP C CZ3 1 +ATOM 4087 C CH2 . TRP C 1 179 ? 96.660 -11.223 186.175 1.00 24.08 ? 179 TRP C CH2 1 +ATOM 4088 N N . LYS C 1 180 ? 100.308 -10.067 192.167 1.00 21.27 ? 180 LYS C N 1 +ATOM 4089 C CA . LYS C 1 180 ? 100.293 -10.075 193.618 1.00 21.62 ? 180 LYS C CA 1 +ATOM 4090 C C . LYS C 1 180 ? 99.171 -10.977 194.130 1.00 20.92 ? 180 LYS C C 1 +ATOM 4091 O O . LYS C 1 180 ? 98.135 -11.128 193.482 1.00 24.96 ? 180 LYS C O 1 +ATOM 4092 C CB . LYS C 1 180 ? 100.096 -8.652 194.141 1.00 17.35 ? 180 LYS C CB 1 +ATOM 4093 C CG . LYS C 1 180 ? 101.386 -7.893 194.350 1.00 36.74 ? 180 LYS C CG 1 +ATOM 4094 C CD . LYS C 1 180 ? 102.099 -7.579 193.025 1.00 48.32 ? 180 LYS C CD 1 +ATOM 4095 C CE . LYS C 1 180 ? 103.609 -7.240 193.210 1.00 53.03 ? 180 LYS C CE 1 +ATOM 4096 N NZ . LYS C 1 180 ? 103.975 -6.468 194.464 1.00 46.01 ? 180 LYS C NZ 1 +ATOM 4097 N N . ARG C 1 181 ? 99.391 -11.594 195.284 1.00 19.98 ? 181 ARG C N 1 +ATOM 4098 C CA . ARG C 1 181 ? 98.388 -12.457 195.903 1.00 16.32 ? 181 ARG C CA 1 +ATOM 4099 C C . ARG C 1 181 ? 97.303 -11.515 196.438 1.00 15.33 ? 181 ARG C C 1 +ATOM 4100 O O . ARG C 1 181 ? 97.610 -10.443 196.937 1.00 17.88 ? 181 ARG C O 1 +ATOM 4101 C CB . ARG C 1 181 ? 99.015 -13.225 197.074 1.00 17.27 ? 181 ARG C CB 1 +ATOM 4102 C CG . ARG C 1 181 ? 99.126 -14.742 196.920 1.00 16.72 ? 181 ARG C CG 1 +ATOM 4103 C CD . ARG C 1 181 ? 99.903 -15.160 195.674 1.00 20.28 ? 181 ARG C CD 1 +ATOM 4104 N NE . ARG C 1 181 ? 101.322 -15.417 195.921 1.00 18.52 ? 181 ARG C NE 1 +ATOM 4105 C CZ . ARG C 1 181 ? 101.986 -16.480 195.472 1.00 24.59 ? 181 ARG C CZ 1 +ATOM 4106 N NH1 . ARG C 1 181 ? 101.366 -17.404 194.753 1.00 31.51 ? 181 ARG C NH1 1 +ATOM 4107 N NH2 . ARG C 1 181 ? 103.280 -16.615 195.728 1.00 26.47 ? 181 ARG C NH2 1 +ATOM 4108 N N . VAL C 1 182 ? 96.038 -11.894 196.315 1.00 18.72 ? 182 VAL C N 1 +ATOM 4109 C CA . VAL C 1 182 ? 94.951 -11.064 196.829 1.00 11.91 ? 182 VAL C CA 1 +ATOM 4110 C C . VAL C 1 182 ? 94.804 -11.380 198.314 1.00 14.99 ? 182 VAL C C 1 +ATOM 4111 O O . VAL C 1 182 ? 94.688 -12.530 198.699 1.00 17.18 ? 182 VAL C O 1 +ATOM 4112 C CB . VAL C 1 182 ? 93.617 -11.376 196.118 1.00 9.02 ? 182 VAL C CB 1 +ATOM 4113 C CG1 . VAL C 1 182 ? 92.444 -10.885 196.960 1.00 2.15 ? 182 VAL C CG1 1 +ATOM 4114 C CG2 . VAL C 1 182 ? 93.601 -10.731 194.742 1.00 5.14 ? 182 VAL C CG2 1 +ATOM 4115 N N . THR C 1 183 ? 94.822 -10.360 199.153 1.00 21.52 ? 183 THR C N 1 +ATOM 4116 C CA . THR C 1 183 ? 94.688 -10.590 200.580 1.00 23.68 ? 183 THR C CA 1 +ATOM 4117 C C . THR C 1 183 ? 93.529 -9.771 201.103 1.00 24.73 ? 183 THR C C 1 +ATOM 4118 O O . THR C 1 183 ? 92.997 -8.898 200.401 1.00 30.47 ? 183 THR C O 1 +ATOM 4119 C CB . THR C 1 183 ? 95.964 -10.187 201.339 1.00 23.09 ? 183 THR C CB 1 +ATOM 4120 O OG1 . THR C 1 183 ? 96.074 -8.760 201.364 1.00 27.13 ? 183 THR C OG1 1 +ATOM 4121 C CG2 . THR C 1 183 ? 97.197 -10.767 200.652 1.00 23.20 ? 183 THR C CG2 1 +ATOM 4122 N N . SER C 1 184 ? 93.130 -10.062 202.335 1.00 21.70 ? 184 SER C N 1 +ATOM 4123 C CA . SER C 1 184 ? 92.034 -9.347 202.967 1.00 23.23 ? 184 SER C CA 1 +ATOM 4124 C C . SER C 1 184 ? 92.622 -8.504 204.095 1.00 22.16 ? 184 SER C C 1 +ATOM 4125 O O . SER C 1 184 ? 91.900 -7.807 204.807 1.00 26.50 ? 184 SER C O 1 +ATOM 4126 C CB . SER C 1 184 ? 91.016 -10.335 203.528 1.00 22.68 ? 184 SER C CB 1 +ATOM 4127 O OG . SER C 1 184 ? 91.584 -11.117 204.553 1.00 30.12 ? 184 SER C OG 1 +ATOM 4128 N N . SER C 1 185 ? 93.947 -8.567 204.232 1.00 19.49 ? 185 SER C N 1 +ATOM 4129 C CA . SER C 1 185 ? 94.666 -7.814 205.251 1.00 18.49 ? 185 SER C CA 1 +ATOM 4130 C C . SER C 1 185 ? 96.149 -7.540 204.957 1.00 21.80 ? 185 SER C C 1 +ATOM 4131 O O . SER C 1 185 ? 96.730 -8.083 204.005 1.00 23.00 ? 185 SER C O 1 +ATOM 4132 C CB . SER C 1 185 ? 94.539 -8.523 206.592 1.00 10.28 ? 185 SER C CB 1 +ATOM 4133 O OG . SER C 1 185 ? 95.687 -9.294 206.885 1.00 13.05 ? 185 SER C OG 1 +ATOM 4134 N N . ILE C 1 186 ? 96.754 -6.682 205.785 1.00 23.44 ? 186 ILE C N 1 +ATOM 4135 C CA . ILE C 1 186 ? 98.167 -6.336 205.638 1.00 22.45 ? 186 ILE C CA 1 +ATOM 4136 C C . ILE C 1 186 ? 98.919 -6.644 206.909 1.00 26.40 ? 186 ILE C C 1 +ATOM 4137 O O . ILE C 1 186 ? 98.604 -6.151 207.980 1.00 32.23 ? 186 ILE C O 1 +ATOM 4138 C CB . ILE C 1 186 ? 98.346 -4.821 205.322 1.00 20.57 ? 186 ILE C CB 1 +ATOM 4139 C CG1 . ILE C 1 186 ? 97.792 -4.570 203.920 1.00 27.24 ? 186 ILE C CG1 1 +ATOM 4140 C CG2 . ILE C 1 186 ? 99.827 -4.392 205.420 1.00 18.00 ? 186 ILE C CG2 1 +ATOM 4141 C CD1 . ILE C 1 186 ? 98.115 -3.210 203.368 1.00 29.61 ? 186 ILE C CD1 1 +ATOM 4142 N N . PRO C 1 187 ? 99.987 -7.412 206.796 1.00 27.63 ? 187 PRO C N 1 +ATOM 4143 C CA . PRO C 1 187 ? 100.723 -7.750 208.008 1.00 28.32 ? 187 PRO C CA 1 +ATOM 4144 C C . PRO C 1 187 ? 101.524 -6.463 208.359 1.00 35.76 ? 187 PRO C C 1 +ATOM 4145 O O . PRO C 1 187 ? 102.641 -6.298 207.898 1.00 43.10 ? 187 PRO C O 1 +ATOM 4146 C CB . PRO C 1 187 ? 101.585 -8.932 207.549 1.00 22.79 ? 187 PRO C CB 1 +ATOM 4147 C CG . PRO C 1 187 ? 101.758 -8.717 205.966 1.00 27.78 ? 187 PRO C CG 1 +ATOM 4148 C CD . PRO C 1 187 ? 100.626 -7.844 205.529 1.00 28.92 ? 187 PRO C CD 1 +ATOM 4149 N N . SER C 1 188 ? 100.964 -5.531 209.149 1.00 41.58 ? 188 SER C N 1 +ATOM 4150 C CA . SER C 1 188 ? 101.656 -4.215 209.491 1.00 45.44 ? 188 SER C CA 1 +ATOM 4151 C C . SER C 1 188 ? 102.924 -4.287 210.450 1.00 45.53 ? 188 SER C C 1 +ATOM 4152 O O . SER C 1 188 ? 103.932 -3.575 210.214 1.00 41.95 ? 188 SER C O 1 +ATOM 4153 C CB . SER C 1 188 ? 100.633 -3.205 210.125 1.00 40.90 ? 188 SER C CB 1 +ATOM 4154 O OG . SER C 1 188 ? 99.566 -2.772 209.281 1.00 49.73 ? 188 SER C OG 1 +ATOM 4155 N N . SER C 1 189 ? 102.819 -5.057 211.564 1.00 47.39 ? 189 SER C N 1 +ATOM 4156 C CA . SER C 1 189 ? 103.959 -5.260 212.556 1.00 48.74 ? 189 SER C CA 1 +ATOM 4157 C C . SER C 1 189 ? 104.911 -6.382 212.062 1.00 48.00 ? 189 SER C C 1 +ATOM 4158 O O . SER C 1 189 ? 105.352 -7.309 212.813 1.00 47.73 ? 189 SER C O 1 +ATOM 4159 C CB . SER C 1 189 ? 103.497 -5.725 213.970 1.00 49.78 ? 189 SER C CB 1 +ATOM 4160 O OG . SER C 1 189 ? 102.309 -6.458 213.909 1.00 61.79 ? 189 SER C OG 1 +ATOM 4161 N N . VAL C 1 190 ? 105.205 -6.346 210.767 1.00 44.08 ? 190 VAL C N 1 +ATOM 4162 C CA . VAL C 1 190 ? 106.066 -7.369 210.157 1.00 40.44 ? 190 VAL C CA 1 +ATOM 4163 C C . VAL C 1 190 ? 107.099 -6.661 209.315 1.00 33.52 ? 190 VAL C C 1 +ATOM 4164 O O . VAL C 1 190 ? 106.903 -5.510 208.915 1.00 37.44 ? 190 VAL C O 1 +ATOM 4165 C CB . VAL C 1 190 ? 105.268 -8.313 209.224 1.00 49.78 ? 190 VAL C CB 1 +ATOM 4166 C CG1 . VAL C 1 190 ? 105.990 -9.665 209.082 1.00 55.42 ? 190 VAL C CG1 1 +ATOM 4167 C CG2 . VAL C 1 190 ? 103.851 -8.545 209.796 1.00 64.59 ? 190 VAL C CG2 1 +ATOM 4168 N N . ASP C 1 191 ? 108.193 -7.350 209.024 1.00 23.77 ? 191 ASP C N 1 +ATOM 4169 C CA . ASP C 1 191 ? 109.239 -6.735 208.227 1.00 21.39 ? 191 ASP C CA 1 +ATOM 4170 C C . ASP C 1 191 ? 108.635 -6.138 206.968 1.00 24.94 ? 191 ASP C C 1 +ATOM 4171 O O . ASP C 1 191 ? 107.889 -6.801 206.222 1.00 24.85 ? 191 ASP C O 1 +ATOM 4172 C CB . ASP C 1 191 ? 110.336 -7.737 207.851 1.00 22.12 ? 191 ASP C CB 1 +ATOM 4173 C CG . ASP C 1 191 ? 111.584 -7.055 207.280 1.00 31.85 ? 191 ASP C CG 1 +ATOM 4174 O OD1 . ASP C 1 191 ? 111.586 -6.691 206.079 1.00 29.19 ? 191 ASP C OD1 1 +ATOM 4175 O OD2 . ASP C 1 191 ? 112.568 -6.874 208.032 1.00 36.77 ? 191 ASP C OD2 1 +ATOM 4176 N N . PRO C 1 192 ? 108.975 -4.876 206.698 1.00 19.62 ? 192 PRO C N 1 +ATOM 4177 C CA . PRO C 1 192 ? 108.469 -4.159 205.530 1.00 17.74 ? 192 PRO C CA 1 +ATOM 4178 C C . PRO C 1 192 ? 108.658 -4.958 204.247 1.00 18.35 ? 192 PRO C C 1 +ATOM 4179 O O . PRO C 1 192 ? 107.928 -4.773 203.268 1.00 17.82 ? 192 PRO C O 1 +ATOM 4180 C CB . PRO C 1 192 ? 109.268 -2.856 205.531 1.00 14.55 ? 192 PRO C CB 1 +ATOM 4181 C CG . PRO C 1 192 ? 110.416 -3.104 206.442 1.00 11.87 ? 192 PRO C CG 1 +ATOM 4182 C CD . PRO C 1 192 ? 109.920 -4.056 207.468 1.00 14.80 ? 192 PRO C CD 1 +ATOM 4183 N N . ASN C 1 193 ? 109.637 -5.855 204.258 1.00 15.34 ? 193 ASN C N 1 +ATOM 4184 C CA . ASN C 1 193 ? 109.900 -6.670 203.092 1.00 18.74 ? 193 ASN C CA 1 +ATOM 4185 C C . ASN C 1 193 ? 108.809 -7.694 202.856 1.00 20.61 ? 193 ASN C C 1 +ATOM 4186 O O . ASN C 1 193 ? 108.510 -8.014 201.708 1.00 21.69 ? 193 ASN C O 1 +ATOM 4187 C CB . ASN C 1 193 ? 111.250 -7.350 203.230 1.00 21.21 ? 193 ASN C CB 1 +ATOM 4188 C CG . ASN C 1 193 ? 112.382 -6.381 203.056 1.00 21.88 ? 193 ASN C CG 1 +ATOM 4189 O OD1 . ASN C 1 193 ? 112.376 -5.581 202.124 1.00 21.32 ? 193 ASN C OD1 1 +ATOM 4190 N ND2 . ASN C 1 193 ? 113.357 -6.431 203.956 1.00 26.47 ? 193 ASN C ND2 1 +ATOM 4191 N N . VAL C 1 194 ? 108.208 -8.216 203.924 1.00 18.89 ? 194 VAL C N 1 +ATOM 4192 C CA . VAL C 1 194 ? 107.138 -9.179 203.718 1.00 20.71 ? 194 VAL C CA 1 +ATOM 4193 C C . VAL C 1 194 ? 105.896 -8.400 203.297 1.00 22.03 ? 194 VAL C C 1 +ATOM 4194 O O . VAL C 1 194 ? 105.122 -8.862 202.460 1.00 25.72 ? 194 VAL C O 1 +ATOM 4195 C CB . VAL C 1 194 ? 106.845 -10.056 204.984 1.00 19.61 ? 194 VAL C CB 1 +ATOM 4196 C CG1 . VAL C 1 194 ? 107.911 -9.848 206.025 1.00 17.91 ? 194 VAL C CG1 1 +ATOM 4197 C CG2 . VAL C 1 194 ? 105.456 -9.767 205.527 1.00 17.01 ? 194 VAL C CG2 1 +ATOM 4198 N N . VAL C 1 195 ? 105.711 -7.208 203.857 1.00 16.51 ? 195 VAL C N 1 +ATOM 4199 C CA . VAL C 1 195 ? 104.558 -6.404 203.471 1.00 14.92 ? 195 VAL C CA 1 +ATOM 4200 C C . VAL C 1 195 ? 104.655 -6.082 201.979 1.00 13.99 ? 195 VAL C C 1 +ATOM 4201 O O . VAL C 1 195 ? 103.657 -6.107 201.262 1.00 16.51 ? 195 VAL C O 1 +ATOM 4202 C CB . VAL C 1 195 ? 104.489 -5.070 204.255 1.00 9.81 ? 195 VAL C CB 1 +ATOM 4203 C CG1 . VAL C 1 195 ? 103.527 -4.110 203.578 1.00 6.09 ? 195 VAL C CG1 1 +ATOM 4204 C CG2 . VAL C 1 195 ? 104.024 -5.317 205.654 1.00 11.39 ? 195 VAL C CG2 1 +ATOM 4205 N N . ASN C 1 196 ? 105.862 -5.793 201.512 1.00 11.76 ? 196 ASN C N 1 +ATOM 4206 C CA . ASN C 1 196 ? 106.057 -5.443 200.111 1.00 14.16 ? 196 ASN C CA 1 +ATOM 4207 C C . ASN C 1 196 ? 105.581 -6.510 199.154 1.00 13.86 ? 196 ASN C C 1 +ATOM 4208 O O . ASN C 1 196 ? 105.226 -6.208 198.012 1.00 21.65 ? 196 ASN C O 1 +ATOM 4209 C CB . ASN C 1 196 ? 107.527 -5.149 199.830 1.00 12.52 ? 196 ASN C CB 1 +ATOM 4210 C CG . ASN C 1 196 ? 107.936 -3.774 200.285 1.00 16.62 ? 196 ASN C CG 1 +ATOM 4211 O OD1 . ASN C 1 196 ? 109.119 -3.487 200.398 1.00 23.85 ? 196 ASN C OD1 1 +ATOM 4212 N ND2 . ASN C 1 196 ? 106.955 -2.909 200.551 1.00 17.32 ? 196 ASN C ND2 1 +ATOM 4213 N N . THR C 1 197 ? 105.574 -7.755 199.613 1.00 13.42 ? 197 THR C N 1 +ATOM 4214 C CA . THR C 1 197 ? 105.159 -8.865 198.772 1.00 10.36 ? 197 THR C CA 1 +ATOM 4215 C C . THR C 1 197 ? 103.680 -8.765 198.407 1.00 16.43 ? 197 THR C C 1 +ATOM 4216 O O . THR C 1 197 ? 103.246 -9.299 197.385 1.00 18.08 ? 197 THR C O 1 +ATOM 4217 C CB . THR C 1 197 ? 105.430 -10.207 199.474 1.00 9.04 ? 197 THR C CB 1 +ATOM 4218 O OG1 . THR C 1 197 ? 104.440 -10.429 200.484 1.00 20.29 ? 197 THR C OG1 1 +ATOM 4219 C CG2 . THR C 1 197 ? 106.796 -10.195 200.135 1.00 8.03 ? 197 THR C CG2 1 +ATOM 4220 N N . ILE C 1 198 ? 102.910 -8.064 199.238 1.00 19.71 ? 198 ILE C N 1 +ATOM 4221 C CA . ILE C 1 198 ? 101.473 -7.900 199.007 1.00 19.41 ? 198 ILE C CA 1 +ATOM 4222 C C . ILE C 1 198 ? 101.067 -6.483 198.648 1.00 21.85 ? 198 ILE C C 1 +ATOM 4223 O O . ILE C 1 198 ? 100.017 -6.279 198.049 1.00 27.93 ? 198 ILE C O 1 +ATOM 4224 C CB . ILE C 1 198 ? 100.634 -8.314 200.265 1.00 18.11 ? 198 ILE C CB 1 +ATOM 4225 C CG1 . ILE C 1 198 ? 100.794 -7.298 201.415 1.00 2.35 ? 198 ILE C CG1 1 +ATOM 4226 C CG2 . ILE C 1 198 ? 101.095 -9.655 200.745 1.00 21.75 ? 198 ILE C CG2 1 +ATOM 4227 C CD1 . ILE C 1 198 ? 99.515 -6.686 201.877 1.00 2.00 ? 198 ILE C CD1 1 +ATOM 4228 N N . LEU C 1 199 ? 101.903 -5.513 199.007 1.00 18.77 ? 199 LEU C N 1 +ATOM 4229 C CA . LEU C 1 199 ? 101.592 -4.108 198.781 1.00 18.43 ? 199 LEU C CA 1 +ATOM 4230 C C . LEU C 1 199 ? 102.348 -3.427 197.649 1.00 22.07 ? 199 LEU C C 1 +ATOM 4231 O O . LEU C 1 199 ? 103.465 -2.941 197.846 1.00 27.74 ? 199 LEU C O 1 +ATOM 4232 C CB . LEU C 1 199 ? 101.829 -3.344 200.082 1.00 16.00 ? 199 LEU C CB 1 +ATOM 4233 C CG . LEU C 1 199 ? 101.383 -1.889 200.195 1.00 14.17 ? 199 LEU C CG 1 +ATOM 4234 C CD1 . LEU C 1 199 ? 99.944 -1.740 199.759 1.00 14.03 ? 199 LEU C CD1 1 +ATOM 4235 C CD2 . LEU C 1 199 ? 101.557 -1.446 201.646 1.00 14.59 ? 199 LEU C CD2 1 +ATOM 4236 N N . PRO C 1 200 ? 101.744 -3.368 196.450 1.00 21.42 ? 200 PRO C N 1 +ATOM 4237 C CA . PRO C 1 200 ? 102.383 -2.731 195.293 1.00 21.67 ? 200 PRO C CA 1 +ATOM 4238 C C . PRO C 1 200 ? 102.871 -1.320 195.611 1.00 20.67 ? 200 PRO C C 1 +ATOM 4239 O O . PRO C 1 200 ? 103.980 -0.938 195.235 1.00 22.21 ? 200 PRO C O 1 +ATOM 4240 C CB . PRO C 1 200 ? 101.287 -2.733 194.230 1.00 15.14 ? 200 PRO C CB 1 +ATOM 4241 C CG . PRO C 1 200 ? 100.426 -3.876 194.600 1.00 13.05 ? 200 PRO C CG 1 +ATOM 4242 C CD . PRO C 1 200 ? 100.417 -3.904 196.104 1.00 18.31 ? 200 PRO C CD 1 +ATOM 4243 N N . ALA C 1 201 ? 102.044 -0.547 196.306 1.00 16.51 ? 201 ALA C N 1 +ATOM 4244 C CA . ALA C 1 201 ? 102.426 0.812 196.661 1.00 15.34 ? 201 ALA C CA 1 +ATOM 4245 C C . ALA C 1 201 ? 101.466 1.458 197.644 1.00 15.16 ? 201 ALA C C 1 +ATOM 4246 O O . ALA C 1 201 ? 100.372 0.957 197.888 1.00 17.24 ? 201 ALA C O 1 +ATOM 4247 C CB . ALA C 1 201 ? 102.532 1.666 195.408 1.00 10.89 ? 201 ALA C CB 1 +ATOM 4248 N N . ARG C 1 202 ? 101.901 2.574 198.214 1.00 17.94 ? 202 ARG C N 1 +ATOM 4249 C CA . ARG C 1 202 ? 101.098 3.340 199.158 1.00 18.74 ? 202 ARG C CA 1 +ATOM 4250 C C . ARG C 1 202 ? 100.921 4.718 198.539 1.00 18.96 ? 202 ARG C C 1 +ATOM 4251 O O . ARG C 1 202 ? 101.840 5.242 197.910 1.00 20.89 ? 202 ARG C O 1 +ATOM 4252 C CB . ARG C 1 202 ? 101.826 3.510 200.494 1.00 14.81 ? 202 ARG C CB 1 +ATOM 4253 C CG . ARG C 1 202 ? 101.664 2.378 201.471 1.00 18.03 ? 202 ARG C CG 1 +ATOM 4254 C CD . ARG C 1 202 ? 102.523 2.615 202.706 1.00 18.53 ? 202 ARG C CD 1 +ATOM 4255 N NE . ARG C 1 202 ? 103.953 2.625 202.401 1.00 20.42 ? 202 ARG C NE 1 +ATOM 4256 C CZ . ARG C 1 202 ? 104.870 3.234 203.151 1.00 24.12 ? 202 ARG C CZ 1 +ATOM 4257 N NH1 . ARG C 1 202 ? 104.507 3.883 204.249 1.00 9.85 ? 202 ARG C NH1 1 +ATOM 4258 N NH2 . ARG C 1 202 ? 106.152 3.194 202.806 1.00 23.33 ? 202 ARG C NH2 1 +ATOM 4259 N N . LEU C 1 203 ? 99.740 5.296 198.693 1.00 17.56 ? 203 LEU C N 1 +ATOM 4260 C CA . LEU C 1 203 ? 99.516 6.634 198.183 1.00 16.95 ? 203 LEU C CA 1 +ATOM 4261 C C . LEU C 1 203 ? 99.759 7.536 199.381 1.00 20.33 ? 203 LEU C C 1 +ATOM 4262 O O . LEU C 1 203 ? 99.227 7.284 200.473 1.00 24.36 ? 203 LEU C O 1 +ATOM 4263 C CB . LEU C 1 203 ? 98.081 6.811 197.704 1.00 17.06 ? 203 LEU C CB 1 +ATOM 4264 C CG . LEU C 1 203 ? 97.744 8.267 197.381 1.00 18.19 ? 203 LEU C CG 1 +ATOM 4265 C CD1 . LEU C 1 203 ? 98.402 8.655 196.070 1.00 19.16 ? 203 LEU C CD1 1 +ATOM 4266 C CD2 . LEU C 1 203 ? 96.244 8.449 197.298 1.00 19.12 ? 203 LEU C CD2 1 +ATOM 4267 N N . ALA C 1 204 ? 100.582 8.562 199.200 1.00 14.54 ? 204 ALA C N 1 +ATOM 4268 C CA . ALA C 1 204 ? 100.860 9.484 200.292 1.00 14.60 ? 204 ALA C CA 1 +ATOM 4269 C C . ALA C 1 204 ? 100.198 10.802 199.958 1.00 18.24 ? 204 ALA C C 1 +ATOM 4270 O O . ALA C 1 204 ? 100.486 11.405 198.922 1.00 25.43 ? 204 ALA C O 1 +ATOM 4271 C CB . ALA C 1 204 ? 102.346 9.673 200.459 1.00 10.75 ? 204 ALA C CB 1 +ATOM 4272 N N . VAL C 1 205 ? 99.291 11.238 200.821 1.00 17.48 ? 205 VAL C N 1 +ATOM 4273 C CA . VAL C 1 205 ? 98.595 12.492 200.596 1.00 18.53 ? 205 VAL C CA 1 +ATOM 4274 C C . VAL C 1 205 ? 98.966 13.452 201.705 1.00 20.75 ? 205 VAL C C 1 +ATOM 4275 O O . VAL C 1 205 ? 98.889 13.108 202.884 1.00 24.05 ? 205 VAL C O 1 +ATOM 4276 C CB . VAL C 1 205 ? 97.075 12.289 200.574 1.00 15.00 ? 205 VAL C CB 1 +ATOM 4277 C CG1 . VAL C 1 205 ? 96.381 13.611 200.325 1.00 15.59 ? 205 VAL C CG1 1 +ATOM 4278 C CG2 . VAL C 1 205 ? 96.710 11.295 199.487 1.00 17.67 ? 205 VAL C CG2 1 +ATOM 4279 N N . ARG C 1 206 ? 99.383 14.654 201.327 1.00 18.25 ? 206 ARG C N 1 +ATOM 4280 C CA . ARG C 1 206 ? 99.781 15.642 202.314 1.00 20.45 ? 206 ARG C CA 1 +ATOM 4281 C C . ARG C 1 206 ? 99.218 17.022 202.041 1.00 21.63 ? 206 ARG C C 1 +ATOM 4282 O O . ARG C 1 206 ? 98.955 17.390 200.893 1.00 20.31 ? 206 ARG C O 1 +ATOM 4283 C CB . ARG C 1 206 ? 101.303 15.730 202.381 1.00 19.18 ? 206 ARG C CB 1 +ATOM 4284 C CG . ARG C 1 206 ? 101.827 16.075 203.756 1.00 24.10 ? 206 ARG C CG 1 +ATOM 4285 C CD . ARG C 1 206 ? 103.303 16.384 203.698 1.00 22.58 ? 206 ARG C CD 1 +ATOM 4286 N NE . ARG C 1 206 ? 103.552 17.701 203.129 1.00 23.04 ? 206 ARG C NE 1 +ATOM 4287 C CZ . ARG C 1 206 ? 103.623 18.812 203.851 1.00 23.42 ? 206 ARG C CZ 1 +ATOM 4288 N NH1 . ARG C 1 206 ? 103.473 18.747 205.167 1.00 19.56 ? 206 ARG C NH1 1 +ATOM 4289 N NH2 . ARG C 1 206 ? 103.859 19.983 203.263 1.00 23.31 ? 206 ARG C NH2 1 +ATOM 4290 N N . SER C 1 207 ? 99.031 17.784 203.112 1.00 20.03 ? 207 SER C N 1 +ATOM 4291 C CA . SER C 1 207 ? 98.529 19.137 202.986 1.00 19.93 ? 207 SER C CA 1 +ATOM 4292 C C . SER C 1 207 ? 99.719 20.071 203.069 1.00 20.91 ? 207 SER C C 1 +ATOM 4293 O O . SER C 1 207 ? 100.543 19.960 203.978 1.00 24.32 ? 207 SER C O 1 +ATOM 4294 C CB . SER C 1 207 ? 97.566 19.464 204.111 1.00 20.00 ? 207 SER C CB 1 +ATOM 4295 O OG . SER C 1 207 ? 97.363 20.863 204.174 1.00 21.63 ? 207 SER C OG 1 +ATOM 4296 N N . SER C 1 208 ? 99.808 20.998 202.126 1.00 18.97 ? 208 SER C N 1 +ATOM 4297 C CA . SER C 1 208 ? 100.916 21.931 202.112 1.00 18.23 ? 208 SER C CA 1 +ATOM 4298 C C . SER C 1 208 ? 100.903 22.858 203.315 1.00 19.70 ? 208 SER C C 1 +ATOM 4299 O O . SER C 1 208 ? 101.919 23.463 203.633 1.00 25.94 ? 208 SER C O 1 +ATOM 4300 C CB . SER C 1 208 ? 100.891 22.758 200.829 1.00 19.08 ? 208 SER C CB 1 +ATOM 4301 O OG . SER C 1 208 ? 100.078 23.903 200.986 1.00 21.19 ? 208 SER C OG 1 +ATOM 4302 N N . ILE C 1 209 ? 99.763 22.967 203.992 1.00 24.54 ? 209 ILE C N 1 +ATOM 4303 C CA . ILE C 1 209 ? 99.653 23.851 205.155 1.00 28.35 ? 209 ILE C CA 1 +ATOM 4304 C C . ILE C 1 209 ? 98.731 23.328 206.255 1.00 31.17 ? 209 ILE C C 1 +ATOM 4305 O O . ILE C 1 209 ? 97.909 22.439 206.026 1.00 34.82 ? 209 ILE C O 1 +ATOM 4306 C CB . ILE C 1 209 ? 99.125 25.226 204.749 1.00 24.82 ? 209 ILE C CB 1 +ATOM 4307 C CG1 . ILE C 1 209 ? 97.631 25.124 204.462 1.00 29.96 ? 209 ILE C CG1 1 +ATOM 4308 C CG2 . ILE C 1 209 ? 99.844 25.729 203.515 1.00 24.86 ? 209 ILE C CG2 1 +ATOM 4309 C CD1 . ILE C 1 209 ? 97.023 26.429 204.030 1.00 49.54 ? 209 ILE C CD1 1 +ATOM 4310 N N . LYS C 1 210 ? 98.863 23.898 207.450 1.00 30.15 ? 210 LYS C N 1 +ATOM 4311 C CA . LYS C 1 210 ? 98.032 23.499 208.579 1.00 29.89 ? 210 LYS C CA 1 +ATOM 4312 C C . LYS C 1 210 ? 96.921 24.518 208.791 1.00 33.99 ? 210 LYS C C 1 +ATOM 4313 O O . LYS C 1 210 ? 97.189 25.673 209.117 1.00 36.75 ? 210 LYS C O 1 +ATOM 4314 C CB . LYS C 1 210 ? 98.859 23.423 209.856 1.00 20.65 ? 210 LYS C CB 1 +ATOM 4315 C CG . LYS C 1 210 ? 99.994 22.443 209.817 1.00 22.27 ? 210 LYS C CG 1 +ATOM 4316 C CD . LYS C 1 210 ? 100.550 22.217 211.210 1.00 23.76 ? 210 LYS C CD 1 +ATOM 4317 C CE . LYS C 1 210 ? 101.837 21.416 211.165 1.00 28.98 ? 210 LYS C CE 1 +ATOM 4318 N NZ . LYS C 1 210 ? 102.739 21.755 212.297 1.00 36.81 ? 210 LYS C NZ 1 +ATOM 4319 N N . PRO C 1 211 ? 95.656 24.110 208.610 1.00 36.05 ? 211 PRO C N 1 +ATOM 4320 C CA . PRO C 1 211 ? 94.590 25.092 208.821 1.00 34.75 ? 211 PRO C CA 1 +ATOM 4321 C C . PRO C 1 211 ? 94.516 25.324 210.325 1.00 37.95 ? 211 PRO C C 1 +ATOM 4322 O O . PRO C 1 211 ? 95.110 24.563 211.093 1.00 40.83 ? 211 PRO C O 1 +ATOM 4323 C CB . PRO C 1 211 ? 93.337 24.401 208.283 1.00 35.01 ? 211 PRO C CB 1 +ATOM 4324 C CG . PRO C 1 211 ? 93.804 23.114 207.657 1.00 33.94 ? 211 PRO C CG 1 +ATOM 4325 C CD . PRO C 1 211 ? 95.127 22.786 208.254 1.00 34.64 ? 211 PRO C CD 1 +ATOM 4326 N N . THR C 1 212 ? 93.810 26.363 210.757 1.00 37.79 ? 212 THR C N 1 +ATOM 4327 C CA . THR C 1 212 ? 93.705 26.626 212.188 1.00 39.62 ? 212 THR C CA 1 +ATOM 4328 C C . THR C 1 212 ? 92.969 25.468 212.851 1.00 40.22 ? 212 THR C C 1 +ATOM 4329 O O . THR C 1 212 ? 93.129 25.216 214.044 1.00 42.42 ? 212 THR C O 1 +ATOM 4330 C CB . THR C 1 212 ? 92.940 27.913 212.466 1.00 36.33 ? 212 THR C CB 1 +ATOM 4331 O OG1 . THR C 1 212 ? 91.630 27.804 211.900 1.00 48.96 ? 212 THR C OG1 1 +ATOM 4332 C CG2 . THR C 1 212 ? 93.668 29.107 211.856 1.00 29.71 ? 212 THR C CG2 1 +ATOM 4333 N N . VAL C 1 213 ? 92.163 24.765 212.065 1.00 41.91 ? 213 VAL C N 1 +ATOM 4334 C CA . VAL C 1 213 ? 91.413 23.618 212.566 1.00 40.64 ? 213 VAL C CA 1 +ATOM 4335 C C . VAL C 1 213 ? 91.207 22.594 211.445 1.00 37.18 ? 213 VAL C C 1 +ATOM 4336 O O . VAL C 1 213 ? 90.968 22.963 210.291 1.00 35.56 ? 213 VAL C O 1 +ATOM 4337 C CB . VAL C 1 213 ? 90.046 24.055 213.141 1.00 37.36 ? 213 VAL C CB 1 +ATOM 4338 C CG1 . VAL C 1 213 ? 89.290 24.885 212.119 1.00 31.17 ? 213 VAL C CG1 1 +ATOM 4339 C CG2 . VAL C 1 213 ? 89.246 22.831 213.549 1.00 45.49 ? 213 VAL C CG2 1 +ATOM 4340 N N . SER C 1 214 ? 91.310 21.313 211.794 1.00 32.82 ? 214 SER C N 1 +ATOM 4341 C CA . SER C 1 214 ? 91.161 20.230 210.822 1.00 32.05 ? 214 SER C CA 1 +ATOM 4342 C C . SER C 1 214 ? 89.969 20.470 209.903 1.00 29.93 ? 214 SER C C 1 +ATOM 4343 O O . SER C 1 214 ? 88.912 20.906 210.357 1.00 34.08 ? 214 SER C O 1 +ATOM 4344 C CB . SER C 1 214 ? 90.997 18.878 211.543 1.00 32.41 ? 214 SER C CB 1 +ATOM 4345 O OG . SER C 1 214 ? 92.166 18.501 212.267 1.00 24.56 ? 214 SER C OG 1 +ATOM 4346 N N . ASP C 1 215 ? 90.147 20.205 208.612 1.00 27.53 ? 215 ASP C N 1 +ATOM 4347 C CA . ASP C 1 215 ? 89.069 20.383 207.642 1.00 28.01 ? 215 ASP C CA 1 +ATOM 4348 C C . ASP C 1 215 ? 89.168 19.381 206.494 1.00 26.75 ? 215 ASP C C 1 +ATOM 4349 O O . ASP C 1 215 ? 90.090 18.567 206.450 1.00 27.28 ? 215 ASP C O 1 +ATOM 4350 C CB . ASP C 1 215 ? 89.045 21.821 207.102 1.00 31.75 ? 215 ASP C CB 1 +ATOM 4351 C CG . ASP C 1 215 ? 90.238 22.148 206.223 1.00 40.23 ? 215 ASP C CG 1 +ATOM 4352 O OD1 . ASP C 1 215 ? 90.991 21.225 205.851 1.00 50.11 ? 215 ASP C OD1 1 +ATOM 4353 O OD2 . ASP C 1 215 ? 90.421 23.340 205.901 1.00 35.87 ? 215 ASP C OD2 1 +ATOM 4354 N N . THR C 1 216 ? 88.216 19.444 205.566 1.00 26.13 ? 216 THR C N 1 +ATOM 4355 C CA . THR C 1 216 ? 88.173 18.512 204.439 1.00 24.55 ? 216 THR C CA 1 +ATOM 4356 C C . THR C 1 216 ? 87.926 19.241 203.118 1.00 24.85 ? 216 THR C C 1 +ATOM 4357 O O . THR C 1 216 ? 86.801 19.310 202.625 1.00 34.00 ? 216 THR C O 1 +ATOM 4358 C CB . THR C 1 216 ? 87.069 17.470 204.692 1.00 23.53 ? 216 THR C CB 1 +ATOM 4359 O OG1 . THR C 1 216 ? 87.559 16.505 205.628 1.00 33.33 ? 216 THR C OG1 1 +ATOM 4360 C CG2 . THR C 1 216 ? 86.667 16.759 203.407 1.00 33.20 ? 216 THR C CG2 1 +ATOM 4361 N N . PRO C 1 217 ? 88.985 19.793 202.523 1.00 18.94 ? 217 PRO C N 1 +ATOM 4362 C CA . PRO C 1 217 ? 88.865 20.526 201.259 1.00 18.90 ? 217 PRO C CA 1 +ATOM 4363 C C . PRO C 1 217 ? 88.319 19.778 200.049 1.00 22.68 ? 217 PRO C C 1 +ATOM 4364 O O . PRO C 1 217 ? 87.700 20.383 199.175 1.00 27.43 ? 217 PRO C O 1 +ATOM 4365 C CB . PRO C 1 217 ? 90.272 21.044 201.010 1.00 17.04 ? 217 PRO C CB 1 +ATOM 4366 C CG . PRO C 1 217 ? 90.967 20.951 202.319 1.00 19.81 ? 217 PRO C CG 1 +ATOM 4367 C CD . PRO C 1 217 ? 90.368 19.779 203.018 1.00 13.33 ? 217 PRO C CD 1 +ATOM 4368 N N . GLY C 1 218 ? 88.536 18.472 199.978 1.00 22.59 ? 218 GLY C N 1 +ATOM 4369 C CA . GLY C 1 218 ? 88.044 17.752 198.820 1.00 20.72 ? 218 GLY C CA 1 +ATOM 4370 C C . GLY C 1 218 ? 87.954 16.257 198.994 1.00 20.22 ? 218 GLY C C 1 +ATOM 4371 O O . GLY C 1 218 ? 88.074 15.738 200.103 1.00 24.05 ? 218 GLY C O 1 +ATOM 4372 N N . LYS C 1 219 ? 87.752 15.562 197.882 1.00 16.94 ? 219 LYS C N 1 +ATOM 4373 C CA . LYS C 1 219 ? 87.619 14.116 197.901 1.00 15.29 ? 219 LYS C CA 1 +ATOM 4374 C C . LYS C 1 219 ? 88.645 13.445 197.005 1.00 18.84 ? 219 LYS C C 1 +ATOM 4375 O O . LYS C 1 219 ? 89.095 14.018 196.011 1.00 20.24 ? 219 LYS C O 1 +ATOM 4376 C CB . LYS C 1 219 ? 86.213 13.716 197.443 1.00 11.13 ? 219 LYS C CB 1 +ATOM 4377 C CG . LYS C 1 219 ? 85.091 14.312 198.276 1.00 11.12 ? 219 LYS C CG 1 +ATOM 4378 C CD . LYS C 1 219 ? 85.009 13.642 199.638 1.00 15.01 ? 219 LYS C CD 1 +ATOM 4379 C CE . LYS C 1 219 ? 83.793 14.103 200.429 1.00 14.79 ? 219 LYS C CE 1 +ATOM 4380 N NZ . LYS C 1 219 ? 84.211 14.808 201.669 1.00 26.26 ? 219 LYS C NZ 1 +ATOM 4381 N N . LEU C 1 220 ? 89.005 12.220 197.368 1.00 20.15 ? 220 LEU C N 1 +ATOM 4382 C CA . LEU C 1 220 ? 89.958 11.438 196.601 1.00 17.90 ? 220 LEU C CA 1 +ATOM 4383 C C . LEU C 1 220 ? 89.239 10.213 196.064 1.00 20.39 ? 220 LEU C C 1 +ATOM 4384 O O . LEU C 1 220 ? 88.709 9.407 196.826 1.00 21.87 ? 220 LEU C O 1 +ATOM 4385 C CB . LEU C 1 220 ? 91.122 11.007 197.488 1.00 16.26 ? 220 LEU C CB 1 +ATOM 4386 C CG . LEU C 1 220 ? 91.948 12.159 198.058 1.00 14.38 ? 220 LEU C CG 1 +ATOM 4387 C CD1 . LEU C 1 220 ? 92.981 11.614 199.026 1.00 10.41 ? 220 LEU C CD1 1 +ATOM 4388 C CD2 . LEU C 1 220 ? 92.614 12.927 196.920 1.00 10.72 ? 220 LEU C CD2 1 +ATOM 4389 N N . TYR C 1 221 ? 89.203 10.097 194.744 1.00 20.58 ? 221 TYR C N 1 +ATOM 4390 C CA . TYR C 1 221 ? 88.559 8.971 194.086 1.00 21.26 ? 221 TYR C CA 1 +ATOM 4391 C C . TYR C 1 221 ? 89.636 8.237 193.319 1.00 22.38 ? 221 TYR C C 1 +ATOM 4392 O O . TYR C 1 221 ? 90.508 8.852 192.713 1.00 23.48 ? 221 TYR C O 1 +ATOM 4393 C CB . TYR C 1 221 ? 87.495 9.448 193.096 1.00 21.30 ? 221 TYR C CB 1 +ATOM 4394 C CG . TYR C 1 221 ? 86.160 9.766 193.717 1.00 25.08 ? 221 TYR C CG 1 +ATOM 4395 C CD1 . TYR C 1 221 ? 85.899 11.032 194.242 1.00 27.76 ? 221 TYR C CD1 1 +ATOM 4396 C CD2 . TYR C 1 221 ? 85.148 8.807 193.769 1.00 24.06 ? 221 TYR C CD2 1 +ATOM 4397 C CE1 . TYR C 1 221 ? 84.662 11.335 194.804 1.00 29.84 ? 221 TYR C CE1 1 +ATOM 4398 C CE2 . TYR C 1 221 ? 83.908 9.099 194.329 1.00 22.17 ? 221 TYR C CE2 1 +ATOM 4399 C CZ . TYR C 1 221 ? 83.674 10.363 194.844 1.00 26.88 ? 221 TYR C CZ 1 +ATOM 4400 O OH . TYR C 1 221 ? 82.455 10.658 195.400 1.00 30.72 ? 221 TYR C OH 1 +ATOM 4401 N N . VAL C 1 222 ? 89.568 6.919 193.336 1.00 23.99 ? 222 VAL C N 1 +ATOM 4402 C CA . VAL C 1 222 ? 90.543 6.115 192.635 1.00 22.04 ? 222 VAL C CA 1 +ATOM 4403 C C . VAL C 1 222 ? 89.967 5.576 191.347 1.00 20.84 ? 222 VAL C C 1 +ATOM 4404 O O . VAL C 1 222 ? 88.837 5.102 191.316 1.00 25.54 ? 222 VAL C O 1 +ATOM 4405 C CB . VAL C 1 222 ? 90.964 4.906 193.470 1.00 33.02 ? 222 VAL C CB 1 +ATOM 4406 C CG1 . VAL C 1 222 ? 91.823 3.963 192.621 1.00 48.38 ? 222 VAL C CG1 1 +ATOM 4407 C CG2 . VAL C 1 222 ? 91.709 5.364 194.717 1.00 46.48 ? 222 VAL C CG2 1 +ATOM 4408 N N . ILE C 1 223 ? 90.745 5.656 190.279 1.00 18.70 ? 223 ILE C N 1 +ATOM 4409 C CA . ILE C 1 223 ? 90.323 5.103 189.008 1.00 16.81 ? 223 ILE C CA 1 +ATOM 4410 C C . ILE C 1 223 ? 91.279 3.931 188.831 1.00 18.11 ? 223 ILE C C 1 +ATOM 4411 O O . ILE C 1 223 ? 92.374 4.086 188.298 1.00 16.23 ? 223 ILE C O 1 +ATOM 4412 C CB . ILE C 1 223 ? 90.493 6.108 187.860 1.00 17.82 ? 223 ILE C CB 1 +ATOM 4413 C CG1 . ILE C 1 223 ? 89.680 7.368 188.152 1.00 20.13 ? 223 ILE C CG1 1 +ATOM 4414 C CG2 . ILE C 1 223 ? 90.016 5.491 186.553 1.00 13.18 ? 223 ILE C CG2 1 +ATOM 4415 C CD1 . ILE C 1 223 ? 89.646 8.356 186.997 1.00 25.07 ? 223 ILE C CD1 1 +ATOM 4416 N N . ALA C 1 224 ? 90.857 2.767 189.321 1.00 21.98 ? 224 ALA C N 1 +ATOM 4417 C CA . ALA C 1 224 ? 91.640 1.535 189.268 1.00 19.21 ? 224 ALA C CA 1 +ATOM 4418 C C . ALA C 1 224 ? 91.349 0.671 188.026 1.00 20.00 ? 224 ALA C C 1 +ATOM 4419 O O . ALA C 1 224 ? 90.262 0.709 187.457 1.00 18.01 ? 224 ALA C O 1 +ATOM 4420 C CB . ALA C 1 224 ? 91.388 0.724 190.547 1.00 2.00 ? 224 ALA C CB 1 +ATOM 4421 N N . SER C 1 225 ? 92.352 -0.087 187.599 1.00 25.16 ? 225 SER C N 1 +ATOM 4422 C CA . SER C 1 225 ? 92.235 -1.004 186.459 1.00 23.02 ? 225 SER C CA 1 +ATOM 4423 C C . SER C 1 225 ? 93.131 -2.159 186.842 1.00 23.89 ? 225 SER C C 1 +ATOM 4424 O O . SER C 1 225 ? 94.312 -1.970 187.109 1.00 26.86 ? 225 SER C O 1 +ATOM 4425 C CB . SER C 1 225 ? 92.769 -0.385 185.175 1.00 20.19 ? 225 SER C CB 1 +ATOM 4426 O OG . SER C 1 225 ? 91.717 0.091 184.374 1.00 27.67 ? 225 SER C OG 1 +ATOM 4427 N N . MET C 1 226 ? 92.585 -3.358 186.885 1.00 24.48 ? 226 MET C N 1 +ATOM 4428 C CA . MET C 1 226 ? 93.403 -4.482 187.274 1.00 22.52 ? 226 MET C CA 1 +ATOM 4429 C C . MET C 1 226 ? 92.954 -5.745 186.593 1.00 19.93 ? 226 MET C C 1 +ATOM 4430 O O . MET C 1 226 ? 91.904 -5.786 185.956 1.00 22.90 ? 226 MET C O 1 +ATOM 4431 C CB . MET C 1 226 ? 93.325 -4.675 188.780 1.00 22.79 ? 226 MET C CB 1 +ATOM 4432 C CG . MET C 1 226 ? 91.964 -5.150 189.249 1.00 21.08 ? 226 MET C CG 1 +ATOM 4433 S SD . MET C 1 226 ? 91.794 -5.028 191.024 1.00 29.24 ? 226 MET C SD 1 +ATOM 4434 C CE . MET C 1 226 ? 91.965 -3.262 191.249 1.00 31.02 ? 226 MET C CE 1 +ATOM 4435 N N . VAL C 1 227 ? 93.768 -6.778 186.728 1.00 16.10 ? 227 VAL C N 1 +ATOM 4436 C CA . VAL C 1 227 ? 93.445 -8.065 186.158 1.00 16.70 ? 227 VAL C CA 1 +ATOM 4437 C C . VAL C 1 227 ? 93.444 -9.057 187.305 1.00 17.62 ? 227 VAL C C 1 +ATOM 4438 O O . VAL C 1 227 ? 94.379 -9.097 188.112 1.00 15.02 ? 227 VAL C O 1 +ATOM 4439 C CB . VAL C 1 227 ? 94.480 -8.492 185.125 1.00 15.45 ? 227 VAL C CB 1 +ATOM 4440 C CG1 . VAL C 1 227 ? 94.078 -9.816 184.508 1.00 12.71 ? 227 VAL C CG1 1 +ATOM 4441 C CG2 . VAL C 1 227 ? 94.604 -7.428 184.078 1.00 13.65 ? 227 VAL C CG2 1 +ATOM 4442 N N . LEU C 1 228 ? 92.377 -9.838 187.391 1.00 15.32 ? 228 LEU C N 1 +ATOM 4443 C CA . LEU C 1 228 ? 92.256 -10.833 188.437 1.00 18.17 ? 228 LEU C CA 1 +ATOM 4444 C C . LEU C 1 228 ? 92.588 -12.174 187.808 1.00 21.18 ? 228 LEU C C 1 +ATOM 4445 O O . LEU C 1 228 ? 92.348 -12.378 186.619 1.00 22.10 ? 228 LEU C O 1 +ATOM 4446 C CB . LEU C 1 228 ? 90.837 -10.818 188.993 1.00 14.27 ? 228 LEU C CB 1 +ATOM 4447 C CG . LEU C 1 228 ? 90.461 -9.445 189.555 1.00 15.25 ? 228 LEU C CG 1 +ATOM 4448 C CD1 . LEU C 1 228 ? 89.023 -9.447 190.019 1.00 15.24 ? 228 LEU C CD1 1 +ATOM 4449 C CD2 . LEU C 1 228 ? 91.393 -9.099 190.705 1.00 13.16 ? 228 LEU C CD2 1 +ATOM 4450 N N . ARG C 1 229 ? 93.158 -13.083 188.587 1.00 21.36 ? 229 ARG C N 1 +ATOM 4451 C CA . ARG C 1 229 ? 93.512 -14.371 188.027 1.00 23.46 ? 229 ARG C CA 1 +ATOM 4452 C C . ARG C 1 229 ? 93.450 -15.509 189.033 1.00 22.03 ? 229 ARG C C 1 +ATOM 4453 O O . ARG C 1 229 ? 93.774 -15.335 190.207 1.00 18.87 ? 229 ARG C O 1 +ATOM 4454 C CB . ARG C 1 229 ? 94.906 -14.291 187.408 1.00 26.06 ? 229 ARG C CB 1 +ATOM 4455 C CG . ARG C 1 229 ? 95.544 -15.637 187.163 1.00 40.76 ? 229 ARG C CG 1 +ATOM 4456 C CD . ARG C 1 229 ? 96.895 -15.487 186.524 1.00 48.63 ? 229 ARG C CD 1 +ATOM 4457 N NE . ARG C 1 229 ? 96.773 -15.031 185.148 1.00 59.56 ? 229 ARG C NE 1 +ATOM 4458 C CZ . ARG C 1 229 ? 97.556 -15.446 184.161 1.00 66.90 ? 229 ARG C CZ 1 +ATOM 4459 N NH1 . ARG C 1 229 ? 98.524 -16.320 184.409 1.00 67.44 ? 229 ARG C NH1 1 +ATOM 4460 N NH2 . ARG C 1 229 ? 97.384 -14.973 182.934 1.00 70.93 ? 229 ARG C NH2 1 +ATOM 4461 N N . ASP C 1 230 ? 93.027 -16.675 188.548 1.00 20.35 ? 230 ASP C N 1 +ATOM 4462 C CA . ASP C 1 230 ? 92.913 -17.879 189.358 1.00 17.37 ? 230 ASP C CA 1 +ATOM 4463 C C . ASP C 1 230 ? 91.874 -17.749 190.453 1.00 19.34 ? 230 ASP C C 1 +ATOM 4464 O O . ASP C 1 230 ? 92.168 -17.290 191.560 1.00 21.64 ? 230 ASP C O 1 +ATOM 4465 C CB . ASP C 1 230 ? 94.265 -18.239 189.964 1.00 16.83 ? 230 ASP C CB 1 +ATOM 4466 C CG . ASP C 1 230 ? 95.273 -18.637 188.913 1.00 22.97 ? 230 ASP C CG 1 +ATOM 4467 O OD1 . ASP C 1 230 ? 94.877 -19.292 187.927 1.00 24.30 ? 230 ASP C OD1 1 +ATOM 4468 O OD2 . ASP C 1 230 ? 96.460 -18.292 189.066 1.00 29.73 ? 230 ASP C OD2 1 +ATOM 4469 N N . PRO C 1 231 ? 90.631 -18.144 190.145 1.00 18.17 ? 231 PRO C N 1 +ATOM 4470 C CA . PRO C 1 231 ? 89.480 -18.109 191.049 1.00 13.85 ? 231 PRO C CA 1 +ATOM 4471 C C . PRO C 1 231 ? 89.717 -18.812 192.375 1.00 12.58 ? 231 PRO C C 1 +ATOM 4472 O O . PRO C 1 231 ? 90.621 -19.632 192.513 1.00 18.81 ? 231 PRO C O 1 +ATOM 4473 C CB . PRO C 1 231 ? 88.383 -18.801 190.252 1.00 13.31 ? 231 PRO C CB 1 +ATOM 4474 C CG . PRO C 1 231 ? 88.764 -18.588 188.839 1.00 15.41 ? 231 PRO C CG 1 +ATOM 4475 C CD . PRO C 1 231 ? 90.255 -18.646 188.813 1.00 17.56 ? 231 PRO C CD 1 +ATOM 4476 N N . VAL C 1 232 ? 88.886 -18.480 193.350 1.00 12.74 ? 232 VAL C N 1 +ATOM 4477 C CA . VAL C 1 232 ? 88.955 -19.087 194.669 1.00 15.35 ? 232 VAL C CA 1 +ATOM 4478 C C . VAL C 1 232 ? 87.651 -18.772 195.395 1.00 18.50 ? 232 VAL C C 1 +ATOM 4479 O O . VAL C 1 232 ? 87.088 -17.690 195.220 1.00 20.62 ? 232 VAL C O 1 +ATOM 4480 C CB . VAL C 1 232 ? 90.162 -18.540 195.487 1.00 10.47 ? 232 VAL C CB 1 +ATOM 4481 C CG1 . VAL C 1 232 ? 90.060 -17.037 195.639 1.00 10.75 ? 232 VAL C CG1 1 +ATOM 4482 C CG2 . VAL C 1 232 ? 90.209 -19.203 196.858 1.00 6.77 ? 232 VAL C CG2 1 +ATOM 4483 N N . ASP C 1 233 ? 87.146 -19.723 196.175 1.00 20.28 ? 233 ASP C N 1 +ATOM 4484 C CA . ASP C 1 233 ? 85.923 -19.477 196.927 1.00 26.37 ? 233 ASP C CA 1 +ATOM 4485 C C . ASP C 1 233 ? 86.210 -18.237 197.778 1.00 26.89 ? 233 ASP C C 1 +ATOM 4486 O O . ASP C 1 233 ? 87.202 -18.188 198.509 1.00 24.68 ? 233 ASP C O 1 +ATOM 4487 C CB . ASP C 1 233 ? 85.595 -20.673 197.820 1.00 31.76 ? 233 ASP C CB 1 +ATOM 4488 C CG . ASP C 1 233 ? 84.239 -20.552 198.476 1.00 37.07 ? 233 ASP C CG 1 +ATOM 4489 O OD1 . ASP C 1 233 ? 84.077 -19.679 199.354 1.00 41.05 ? 233 ASP C OD1 1 +ATOM 4490 O OD2 . ASP C 1 233 ? 83.335 -21.333 198.115 1.00 44.16 ? 233 ASP C OD2 1 +ATOM 4491 N N . PRO C 1 234 ? 85.339 -17.220 197.699 1.00 27.27 ? 234 PRO C N 1 +ATOM 4492 C CA . PRO C 1 234 ? 85.524 -15.980 198.461 1.00 23.32 ? 234 PRO C CA 1 +ATOM 4493 C C . PRO C 1 234 ? 85.737 -16.193 199.946 1.00 22.26 ? 234 PRO C C 1 +ATOM 4494 O O . PRO C 1 234 ? 86.568 -15.531 200.559 1.00 22.05 ? 234 PRO C O 1 +ATOM 4495 C CB . PRO C 1 234 ? 84.250 -15.190 198.184 1.00 22.04 ? 234 PRO C CB 1 +ATOM 4496 C CG . PRO C 1 234 ? 83.720 -15.754 196.915 1.00 22.60 ? 234 PRO C CG 1 +ATOM 4497 C CD . PRO C 1 234 ? 84.098 -17.199 196.907 1.00 25.07 ? 234 PRO C CD 1 +ATOM 4498 N N . THR C 1 235 ? 84.988 -17.124 200.520 1.00 21.96 ? 235 THR C N 1 +ATOM 4499 C CA . THR C 1 235 ? 85.085 -17.397 201.944 1.00 24.43 ? 235 THR C CA 1 +ATOM 4500 C C . THR C 1 235 ? 86.442 -17.938 202.370 1.00 24.71 ? 235 THR C C 1 +ATOM 4501 O O . THR C 1 235 ? 86.768 -17.919 203.553 1.00 26.73 ? 235 THR C O 1 +ATOM 4502 C CB . THR C 1 235 ? 83.981 -18.376 202.399 1.00 24.76 ? 235 THR C CB 1 +ATOM 4503 O OG1 . THR C 1 235 ? 84.299 -19.700 201.960 1.00 35.61 ? 235 THR C OG1 1 +ATOM 4504 C CG2 . THR C 1 235 ? 82.642 -17.971 201.811 1.00 23.45 ? 235 THR C CG2 1 +ATOM 4505 N N . LEU C 1 236 ? 87.235 -18.417 201.415 1.00 24.57 ? 236 LEU C N 1 +ATOM 4506 C CA . LEU C 1 236 ? 88.562 -18.951 201.731 1.00 25.04 ? 236 LEU C CA 1 +ATOM 4507 C C . LEU C 1 236 ? 89.618 -17.865 201.589 1.00 22.96 ? 236 LEU C C 1 +ATOM 4508 O O . LEU C 1 236 ? 90.658 -17.896 202.243 1.00 24.72 ? 236 LEU C O 1 +ATOM 4509 C CB . LEU C 1 236 ? 88.922 -20.095 200.784 1.00 25.73 ? 236 LEU C CB 1 +ATOM 4510 C CG . LEU C 1 236 ? 87.940 -21.254 200.624 1.00 26.01 ? 236 LEU C CG 1 +ATOM 4511 C CD1 . LEU C 1 236 ? 88.402 -22.141 199.480 1.00 22.06 ? 236 LEU C CD1 1 +ATOM 4512 C CD2 . LEU C 1 236 ? 87.860 -22.044 201.920 1.00 28.82 ? 236 LEU C CD2 1 +ATOM 4513 N N . ASN C 1 237 ? 89.330 -16.902 200.726 1.00 23.29 ? 237 ASN C N 1 +ATOM 4514 C CA . ASN C 1 237 ? 90.244 -15.810 200.439 1.00 22.45 ? 237 ASN C CA 1 +ATOM 4515 C C . ASN C 1 237 ? 90.543 -14.863 201.590 1.00 24.09 ? 237 ASN C C 1 +ATOM 4516 O O . ASN C 1 237 ? 89.666 -14.148 202.082 1.00 24.73 ? 237 ASN C O 1 +ATOM 4517 C CB . ASN C 1 237 ? 89.726 -15.010 199.245 1.00 20.60 ? 237 ASN C CB 1 +ATOM 4518 C CG . ASN C 1 237 ? 90.815 -14.232 198.565 1.00 20.92 ? 237 ASN C CG 1 +ATOM 4519 O OD1 . ASN C 1 237 ? 91.762 -13.798 199.211 1.00 23.93 ? 237 ASN C OD1 1 +ATOM 4520 N ND2 . ASN C 1 237 ? 90.693 -14.048 197.256 1.00 22.95 ? 237 ASN C ND2 1 +ATOM 4521 N N . THR C 1 238 ? 91.804 -14.863 202.008 1.00 28.00 ? 238 THR C N 1 +ATOM 4522 C CA . THR C 1 238 ? 92.267 -13.996 203.086 1.00 28.10 ? 238 THR C CA 1 +ATOM 4523 C C . THR C 1 238 ? 93.684 -13.504 202.743 1.00 31.43 ? 238 THR C C 1 +ATOM 4524 O O . THR C 1 238 ? 94.205 -13.900 201.667 1.00 21.48 ? 238 THR C O 1 +ATOM 4525 C CB . THR C 1 238 ? 92.274 -14.742 204.461 1.00 20.68 ? 238 THR C CB 1 +ATOM 4526 O OG1 . THR C 1 238 ? 93.484 -15.496 204.605 1.00 22.06 ? 238 THR C OG1 1 +ATOM 4527 C CG2 . THR C 1 238 ? 91.102 -15.691 204.557 1.00 16.83 ? 238 THR C CG2 1 +ATOM 4528 O OXT . THR C 1 238 ? 94.250 -12.722 203.542 1.00 31.02 ? 238 THR C OXT 1 +HETATM 4529 CA CA . CA D 2 . ? 118.029 -23.059 198.522 1.00 18.47 ? 1002 CA A CA 1 +HETATM 4530 CA CA . CA E 2 . ? 94.161 -14.768 199.313 1.00 17.10 ? 1003 CA B CA 1 +HETATM 4531 CA CA . CA F 2 . ? 113.458 1.706 200.156 1.00 21.86 ? 1001 CA C CA 1 +HETATM 4532 O O . HOH G 3 . ? 139.796 -27.325 200.825 1.00 15.07 ? 1003 HOH A O 1 +HETATM 4533 O O . HOH G 3 . ? 126.815 -3.479 181.133 1.00 24.69 ? 1004 HOH A O 1 +HETATM 4534 O O . HOH G 3 . ? 120.451 -1.341 198.830 1.00 19.16 ? 1005 HOH A O 1 +HETATM 4535 O O . HOH G 3 . ? 112.738 -16.746 199.005 1.00 13.37 ? 1006 HOH A O 1 +HETATM 4536 O O . HOH G 3 . ? 141.271 -14.980 212.008 1.00 42.53 ? 1007 HOH A O 1 +HETATM 4537 O O . HOH G 3 . ? 138.720 -16.853 204.520 1.00 29.85 ? 1008 HOH A O 1 +HETATM 4538 O O . HOH G 3 . ? 123.835 -18.827 204.716 1.00 15.55 ? 1009 HOH A O 1 +HETATM 4539 O O . HOH G 3 . ? 112.119 -6.042 197.421 1.00 11.34 ? 1010 HOH A O 1 +HETATM 4540 O O . HOH G 3 . ? 117.607 -4.459 197.572 1.00 23.07 ? 1011 HOH A O 1 +HETATM 4541 O O . HOH G 3 . ? 129.660 -0.545 184.224 1.00 31.06 ? 1012 HOH A O 1 +HETATM 4542 O O . HOH G 3 . ? 125.020 -5.949 204.658 1.00 26.49 ? 1013 HOH A O 1 +HETATM 4543 O O . HOH G 3 . ? 148.955 -10.885 188.545 1.00 20.33 ? 1014 HOH A O 1 +HETATM 4544 O O . HOH G 3 . ? 137.685 -11.846 201.844 1.00 32.81 ? 1015 HOH A O 1 +HETATM 4545 O O . HOH G 3 . ? 142.027 -4.849 177.319 1.00 39.68 ? 1016 HOH A O 1 +HETATM 4546 O O . HOH G 3 . ? 130.059 -24.606 190.146 1.00 24.99 ? 1017 HOH A O 1 +HETATM 4547 O O . HOH G 3 . ? 131.737 -15.970 187.946 1.00 23.28 ? 1018 HOH A O 1 +HETATM 4548 O O . HOH G 3 . ? 149.987 -12.358 186.078 1.00 28.11 ? 1019 HOH A O 1 +HETATM 4549 O O . HOH G 3 . ? 113.371 -17.818 181.536 1.00 2.80 ? 1020 HOH A O 1 +HETATM 4550 O O . HOH G 3 . ? 152.728 -17.937 200.927 1.00 34.47 ? 1021 HOH A O 1 +HETATM 4551 O O . HOH G 3 . ? 127.305 6.763 200.322 1.00 26.35 ? 1022 HOH A O 1 +HETATM 4552 O O . HOH G 3 . ? 127.316 -7.562 202.997 1.00 36.57 ? 1023 HOH A O 1 +HETATM 4553 O O . HOH G 3 . ? 151.346 -17.743 205.987 1.00 42.62 ? 1024 HOH A O 1 +HETATM 4554 O O . HOH G 3 . ? 125.592 10.769 198.927 1.00 36.88 ? 1025 HOH A O 1 +HETATM 4555 O O . HOH G 3 . ? 122.161 4.928 179.789 1.00 45.58 ? 1026 HOH A O 1 +HETATM 4556 O O . HOH G 3 . ? 125.627 -20.686 205.845 1.00 28.10 ? 1027 HOH A O 1 +HETATM 4557 O O . HOH G 3 . ? 124.060 1.790 204.331 1.00 47.35 ? 1028 HOH A O 1 +HETATM 4558 O O . HOH G 3 . ? 149.432 -6.604 199.937 1.00 33.63 ? 1029 HOH A O 1 +HETATM 4559 O O . HOH G 3 . ? 112.613 -10.066 194.813 1.00 34.77 ? 1030 HOH A O 1 +HETATM 4560 O O . HOH G 3 . ? 133.367 0.908 183.908 1.00 32.46 ? 1031 HOH A O 1 +HETATM 4561 O O . HOH G 3 . ? 137.485 -4.601 203.195 1.00 31.79 ? 1032 HOH A O 1 +HETATM 4562 O O . HOH G 3 . ? 119.168 -14.823 188.307 1.00 39.81 ? 1033 HOH A O 1 +HETATM 4563 O O . HOH G 3 . ? 126.485 5.065 183.740 1.00 52.59 ? 1034 HOH A O 1 +HETATM 4564 O O . HOH G 3 . ? 149.978 -14.476 206.268 1.00 40.36 ? 1035 HOH A O 1 +HETATM 4565 O O . HOH G 3 . ? 145.871 -24.326 204.797 1.00 42.18 ? 1036 HOH A O 1 +HETATM 4566 O O . HOH G 3 . ? 114.899 -9.293 184.477 1.00 49.40 ? 1037 HOH A O 1 +HETATM 4567 O O . HOH G 3 . ? 153.421 -10.233 198.997 1.00 30.69 ? 1038 HOH A O 1 +HETATM 4568 O O . HOH G 3 . ? 112.704 -21.343 206.378 1.00 46.21 ? 1039 HOH A O 1 +HETATM 4569 O O . HOH G 3 . ? 127.589 4.575 202.082 1.00 32.11 ? 1040 HOH A O 1 +HETATM 4570 O O . HOH G 3 . ? 121.852 -4.796 206.910 1.00 29.36 ? 1041 HOH A O 1 +HETATM 4571 O O . HOH G 3 . ? 110.617 -14.116 209.253 1.00 35.96 ? 1042 HOH A O 1 +HETATM 4572 O O . HOH G 3 . ? 118.657 6.233 204.265 1.00 38.77 ? 1043 HOH A O 1 +HETATM 4573 O O . HOH G 3 . ? 107.997 9.765 189.193 1.00 34.10 ? 1044 HOH A O 1 +HETATM 4574 O O . HOH G 3 . ? 148.262 -8.559 203.723 1.00 44.09 ? 1045 HOH A O 1 +HETATM 4575 O O . HOH G 3 . ? 144.664 -7.881 208.278 1.00 46.55 ? 1046 HOH A O 1 +HETATM 4576 O O . HOH G 3 . ? 122.009 -1.540 181.778 1.00 45.02 ? 1047 HOH A O 1 +HETATM 4577 O O . HOH G 3 . ? 130.036 -13.953 205.759 1.00 32.15 ? 1048 HOH A O 1 +HETATM 4578 O O . HOH G 3 . ? 111.233 -13.302 196.959 1.00 41.96 ? 1049 HOH A O 1 +HETATM 4579 O O . HOH G 3 . ? 122.478 -1.752 206.738 1.00 29.94 ? 1050 HOH A O 1 +HETATM 4580 O O . HOH G 3 . ? 114.887 -13.416 191.148 1.00 41.84 ? 1051 HOH A O 1 +HETATM 4581 O O . HOH G 3 . ? 149.901 -20.958 203.937 1.00 55.89 ? 1052 HOH A O 1 +HETATM 4582 O O . HOH G 3 . ? 137.717 -23.688 209.930 1.00 44.92 ? 1053 HOH A O 1 +HETATM 4583 O O . HOH G 3 . ? 127.212 -10.483 186.241 1.00 29.05 ? 1054 HOH A O 1 +HETATM 4584 O O . HOH G 3 . ? 116.993 -4.471 208.809 1.00 43.16 ? 1055 HOH A O 1 +HETATM 4585 O O . HOH G 3 . ? 130.100 -24.060 208.268 1.00 39.09 ? 1056 HOH A O 1 +HETATM 4586 O O . HOH G 3 . ? 118.259 -8.462 211.577 1.00 52.53 ? 1057 HOH A O 1 +HETATM 4587 O O . HOH G 3 . ? 121.317 -8.891 182.628 1.00 38.08 ? 1058 HOH A O 1 +HETATM 4588 O O . HOH G 3 . ? 116.818 -0.584 206.782 1.00 28.85 ? 1059 HOH A O 1 +HETATM 4589 O O . HOH G 3 . ? 112.236 -13.730 187.735 1.00 57.10 ? 1060 HOH A O 1 +HETATM 4590 O O . HOH G 3 . ? 111.263 9.944 186.970 1.00 56.41 ? 1061 HOH A O 1 +HETATM 4591 O O . HOH G 3 . ? 140.020 -5.493 174.824 1.00 60.08 ? 1062 HOH A O 1 +HETATM 4592 O O . HOH G 3 . ? 110.577 -6.997 188.110 1.00 58.71 ? 1063 HOH A O 1 +HETATM 4593 O O . HOH G 3 . ? 130.988 -5.057 202.518 1.00 45.99 ? 1064 HOH A O 1 +HETATM 4594 O O . HOH G 3 . ? 110.469 -18.503 209.473 1.00 47.44 ? 1065 HOH A O 1 +HETATM 4595 O O . HOH G 3 . ? 117.967 -7.919 185.808 1.00 42.60 ? 1066 HOH A O 1 +HETATM 4596 O O . HOH G 3 . ? 136.611 -8.190 203.357 1.00 30.87 ? 1067 HOH A O 1 +HETATM 4597 O O . HOH G 3 . ? 133.596 -28.522 204.603 1.00 58.65 ? 1068 HOH A O 1 +HETATM 4598 O O . HOH G 3 . ? 135.313 -16.252 208.228 1.00 56.74 ? 1069 HOH A O 1 +HETATM 4599 O O . HOH G 3 . ? 123.294 -27.481 204.406 1.00 44.01 ? 1070 HOH A O 1 +HETATM 4600 O O . HOH G 3 . ? 128.885 -7.292 181.393 1.00 53.97 ? 1071 HOH A O 1 +HETATM 4601 O O . HOH G 3 . ? 133.214 1.372 198.270 1.00 44.86 ? 1072 HOH A O 1 +HETATM 4602 O O . HOH G 3 . ? 119.581 14.363 201.441 1.00 29.41 ? 1073 HOH A O 1 +HETATM 4603 O O . HOH G 3 . ? 129.870 4.250 181.439 1.00 65.46 ? 1074 HOH A O 1 +HETATM 4604 O O . HOH G 3 . ? 117.112 15.110 200.435 1.00 30.43 ? 1075 HOH A O 1 +HETATM 4605 O O . HOH G 3 . ? 131.719 -9.552 204.644 1.00 49.64 ? 1076 HOH A O 1 +HETATM 4606 O O . HOH G 3 . ? 120.607 -5.950 209.762 1.00 62.56 ? 1077 HOH A O 1 +HETATM 4607 O O . HOH H 3 . ? 110.622 -23.234 195.972 1.00 21.60 ? 1004 HOH B O 1 +HETATM 4608 O O . HOH H 3 . ? 96.384 -22.425 204.662 1.00 25.86 ? 1005 HOH B O 1 +HETATM 4609 O O . HOH H 3 . ? 89.898 -36.410 203.019 1.00 22.38 ? 1006 HOH B O 1 +HETATM 4610 O O . HOH H 3 . ? 89.203 -46.278 185.476 1.00 33.05 ? 1007 HOH B O 1 +HETATM 4611 O O . HOH H 3 . ? 102.315 -13.003 199.243 1.00 24.10 ? 1008 HOH B O 1 +HETATM 4612 O O . HOH H 3 . ? 106.211 -29.324 178.859 1.00 25.08 ? 1009 HOH B O 1 +HETATM 4613 O O . HOH H 3 . ? 92.635 -28.600 185.932 1.00 37.74 ? 1010 HOH B O 1 +HETATM 4614 O O . HOH H 3 . ? 107.330 -33.687 181.116 1.00 27.45 ? 1011 HOH B O 1 +HETATM 4615 O O . HOH H 3 . ? 129.771 -30.920 199.995 1.00 27.19 ? 1012 HOH B O 1 +HETATM 4616 O O . HOH H 3 . ? 100.564 -17.837 187.741 1.00 25.79 ? 1013 HOH B O 1 +HETATM 4617 O O . HOH H 3 . ? 86.914 -37.420 203.779 1.00 29.72 ? 1014 HOH B O 1 +HETATM 4618 O O . HOH H 3 . ? 94.535 -46.851 187.031 1.00 36.75 ? 1015 HOH B O 1 +HETATM 4619 O O . HOH H 3 . ? 91.640 -34.997 205.464 1.00 25.99 ? 1016 HOH B O 1 +HETATM 4620 O O . HOH H 3 . ? 127.287 -21.086 186.960 1.00 34.12 ? 1017 HOH B O 1 +HETATM 4621 O O . HOH H 3 . ? 112.028 -17.693 196.358 1.00 19.77 ? 1018 HOH B O 1 +HETATM 4622 O O . HOH H 3 . ? 80.103 -54.334 191.651 1.00 34.81 ? 1019 HOH B O 1 +HETATM 4623 O O . HOH H 3 . ? 98.439 -26.173 202.844 1.00 35.47 ? 1020 HOH B O 1 +HETATM 4624 O O . HOH H 3 . ? 97.258 -45.894 190.306 1.00 46.88 ? 1021 HOH B O 1 +HETATM 4625 O O . HOH H 3 . ? 77.915 -52.856 194.549 1.00 19.20 ? 1022 HOH B O 1 +HETATM 4626 O O . HOH H 3 . ? 103.057 -30.885 200.606 1.00 37.33 ? 1023 HOH B O 1 +HETATM 4627 O O . HOH H 3 . ? 113.299 -36.516 184.599 1.00 25.93 ? 1024 HOH B O 1 +HETATM 4628 O O . HOH H 3 . ? 119.426 -30.019 202.006 1.00 46.51 ? 1025 HOH B O 1 +HETATM 4629 O O . HOH H 3 . ? 82.877 -46.804 203.246 1.00 33.15 ? 1026 HOH B O 1 +HETATM 4630 O O . HOH H 3 . ? 82.304 -41.796 207.194 1.00 35.27 ? 1027 HOH B O 1 +HETATM 4631 O O . HOH H 3 . ? 90.869 -40.219 209.625 1.00 53.22 ? 1028 HOH B O 1 +HETATM 4632 O O . HOH H 3 . ? 105.808 -29.875 201.790 1.00 33.05 ? 1029 HOH B O 1 +HETATM 4633 O O . HOH H 3 . ? 101.432 -17.922 190.903 1.00 37.19 ? 1030 HOH B O 1 +HETATM 4634 O O . HOH H 3 . ? 123.231 -34.314 198.251 1.00 30.22 ? 1031 HOH B O 1 +HETATM 4635 O O . HOH H 3 . ? 113.764 -34.205 182.089 1.00 38.31 ? 1032 HOH B O 1 +HETATM 4636 O O . HOH H 3 . ? 86.278 -47.218 203.051 1.00 35.20 ? 1033 HOH B O 1 +HETATM 4637 O O . HOH H 3 . ? 121.265 -17.838 179.971 1.00 44.53 ? 1034 HOH B O 1 +HETATM 4638 O O . HOH H 3 . ? 112.910 -32.835 201.306 1.00 35.03 ? 1035 HOH B O 1 +HETATM 4639 O O . HOH H 3 . ? 95.022 -24.126 188.477 1.00 27.46 ? 1036 HOH B O 1 +HETATM 4640 O O . HOH H 3 . ? 107.903 -39.737 194.919 1.00 34.19 ? 1037 HOH B O 1 +HETATM 4641 O O . HOH H 3 . ? 103.109 -26.590 204.974 1.00 44.95 ? 1038 HOH B O 1 +HETATM 4642 O O . HOH H 3 . ? 115.369 -37.396 196.864 1.00 18.91 ? 1039 HOH B O 1 +HETATM 4643 O O . HOH H 3 . ? 103.688 -35.162 199.441 1.00 54.52 ? 1040 HOH B O 1 +HETATM 4644 O O . HOH H 3 . ? 117.692 -14.163 191.475 1.00 33.05 ? 1041 HOH B O 1 +HETATM 4645 O O . HOH H 3 . ? 81.512 -47.717 198.167 1.00 30.10 ? 1042 HOH B O 1 +HETATM 4646 O O . HOH H 3 . ? 94.644 -45.487 204.312 1.00 39.81 ? 1043 HOH B O 1 +HETATM 4647 O O . HOH H 3 . ? 106.440 -37.737 180.431 1.00 39.89 ? 1044 HOH B O 1 +HETATM 4648 O O . HOH H 3 . ? 99.392 -11.523 206.642 1.00 43.02 ? 1045 HOH B O 1 +HETATM 4649 O O . HOH H 3 . ? 96.670 -10.240 181.283 1.00 53.42 ? 1046 HOH B O 1 +HETATM 4650 O O . HOH H 3 . ? 93.445 -40.388 185.050 1.00 22.07 ? 1047 HOH B O 1 +HETATM 4651 O O . HOH H 3 . ? 127.136 -33.132 197.366 1.00 44.91 ? 1048 HOH B O 1 +HETATM 4652 O O . HOH H 3 . ? 107.079 -16.153 184.364 1.00 50.00 ? 1049 HOH B O 1 +HETATM 4653 O O . HOH H 3 . ? 124.805 -23.746 184.733 1.00 56.38 ? 1050 HOH B O 1 +HETATM 4654 O O . HOH H 3 . ? 100.158 -26.664 184.273 1.00 35.35 ? 1051 HOH B O 1 +HETATM 4655 O O . HOH H 3 . ? 103.454 -11.383 210.346 1.00 49.37 ? 1052 HOH B O 1 +HETATM 4656 O O . HOH H 3 . ? 98.146 -49.507 196.364 1.00 38.11 ? 1053 HOH B O 1 +HETATM 4657 O O . HOH H 3 . ? 88.967 -45.338 209.375 1.00 40.86 ? 1054 HOH B O 1 +HETATM 4658 O O . HOH H 3 . ? 103.956 -22.071 181.514 1.00 46.53 ? 1055 HOH B O 1 +HETATM 4659 O O . HOH H 3 . ? 82.222 -51.089 196.851 1.00 38.81 ? 1056 HOH B O 1 +HETATM 4660 O O . HOH H 3 . ? 100.324 -22.743 183.140 1.00 46.33 ? 1057 HOH B O 1 +HETATM 4661 O O . HOH H 3 . ? 100.310 -33.505 202.257 1.00 38.52 ? 1058 HOH B O 1 +HETATM 4662 O O . HOH H 3 . ? 106.527 -20.368 184.575 1.00 42.57 ? 1059 HOH B O 1 +HETATM 4663 O O . HOH H 3 . ? 106.296 -13.523 209.201 1.00 35.27 ? 1060 HOH B O 1 +HETATM 4664 O O . HOH H 3 . ? 96.433 -37.308 203.162 1.00 47.15 ? 1061 HOH B O 1 +HETATM 4665 O O . HOH H 3 . ? 85.071 -49.768 197.358 1.00 56.79 ? 1062 HOH B O 1 +HETATM 4666 O O . HOH I 3 . ? 112.383 -3.167 182.655 1.00 4.54 ? 1002 HOH C O 1 +HETATM 4667 O O . HOH I 3 . ? 106.186 22.439 203.672 1.00 30.27 ? 1003 HOH C O 1 +HETATM 4668 O O . HOH I 3 . ? 71.666 -48.300 176.491 1.00 26.98 ? 1004 HOH C O 1 +HETATM 4669 O O . HOH I 3 . ? 109.099 3.072 181.483 1.00 33.75 ? 1005 HOH C O 1 +HETATM 4670 O O . HOH I 3 . ? 97.832 -7.827 197.325 1.00 23.83 ? 1006 HOH C O 1 +HETATM 4671 O O . HOH I 3 . ? 93.051 1.009 181.736 1.00 37.76 ? 1007 HOH C O 1 +HETATM 4672 O O . HOH I 3 . ? 106.313 4.078 206.159 1.00 14.15 ? 1008 HOH C O 1 +HETATM 4673 O O . HOH I 3 . ? 110.873 -5.858 199.735 1.00 9.12 ? 1009 HOH C O 1 +HETATM 4674 O O . HOH I 3 . ? 104.292 7.032 190.820 1.00 23.13 ? 1010 HOH C O 1 +HETATM 4675 O O . HOH I 3 . ? 67.353 -46.625 177.817 1.00 32.49 ? 1011 HOH C O 1 +HETATM 4676 O O . HOH I 3 . ? 80.482 14.595 197.929 1.00 37.08 ? 1012 HOH C O 1 +HETATM 4677 O O . HOH I 3 . ? 108.770 4.593 197.590 1.00 47.99 ? 1013 HOH C O 1 +HETATM 4678 O O . HOH I 3 . ? 84.915 -10.207 202.075 1.00 49.08 ? 1014 HOH C O 1 +HETATM 4679 O O . HOH I 3 . ? 94.760 -1.007 204.569 1.00 34.51 ? 1015 HOH C O 1 +HETATM 4680 O O . HOH I 3 . ? 101.448 11.238 189.628 1.00 29.73 ? 1016 HOH C O 1 +HETATM 4681 O O . HOH I 3 . ? 97.409 16.619 206.630 1.00 40.56 ? 1017 HOH C O 1 +HETATM 4682 O O . HOH I 3 . ? 94.737 16.591 213.894 1.00 46.49 ? 1018 HOH C O 1 +HETATM 4683 O O . HOH I 3 . ? 106.183 -1.919 192.249 1.00 32.00 ? 1019 HOH C O 1 +HETATM 4684 O O . HOH I 3 . ? 96.612 22.406 202.201 1.00 22.18 ? 1020 HOH C O 1 +HETATM 4685 O O . HOH I 3 . ? 107.738 11.078 209.578 1.00 40.88 ? 1021 HOH C O 1 +HETATM 4686 O O . HOH I 3 . ? 87.042 -12.512 201.194 1.00 42.73 ? 1022 HOH C O 1 +HETATM 4687 O O . HOH I 3 . ? 88.614 20.464 180.981 1.00 44.88 ? 1023 HOH C O 1 +HETATM 4688 O O . HOH I 3 . ? 99.571 -0.272 206.609 1.00 34.89 ? 1024 HOH C O 1 +HETATM 4689 O O . HOH I 3 . ? 102.151 3.551 205.605 1.00 28.66 ? 1025 HOH C O 1 +HETATM 4690 O O . HOH I 3 . ? 85.329 21.464 206.278 1.00 45.08 ? 1026 HOH C O 1 +HETATM 4691 O O . HOH I 3 . ? 90.172 -21.685 186.620 1.00 28.19 ? 1027 HOH C O 1 +HETATM 4692 O O . HOH I 3 . ? 92.623 27.714 208.749 1.00 42.46 ? 1028 HOH C O 1 +HETATM 4693 O O . HOH I 3 . ? 100.497 -6.998 211.680 1.00 35.50 ? 1029 HOH C O 1 +HETATM 4694 O O . HOH I 3 . ? 108.809 13.151 192.198 1.00 46.29 ? 1030 HOH C O 1 +HETATM 4695 O O . HOH I 3 . ? 98.885 6.926 207.054 1.00 48.35 ? 1031 HOH C O 1 +HETATM 4696 O O . HOH I 3 . ? 108.799 -7.994 199.256 1.00 28.79 ? 1032 HOH C O 1 +HETATM 4697 O O . HOH I 3 . ? 93.928 12.567 202.919 1.00 46.30 ? 1033 HOH C O 1 +HETATM 4698 O O . HOH I 3 . ? 87.853 24.686 204.416 1.00 32.20 ? 1034 HOH C O 1 +HETATM 4699 O O . HOH I 3 . ? 89.488 -24.417 185.708 1.00 37.54 ? 1035 HOH C O 1 +HETATM 4700 O O . HOH I 3 . ? 93.983 -11.461 205.863 1.00 31.33 ? 1036 HOH C O 1 +HETATM 4701 O O . HOH I 3 . ? 95.089 1.950 203.494 1.00 31.59 ? 1037 HOH C O 1 +HETATM 4702 O O . HOH I 3 . ? 98.497 19.536 207.919 1.00 53.31 ? 1038 HOH C O 1 +HETATM 4703 O O . HOH I 3 . ? 115.438 -4.594 205.125 1.00 50.78 ? 1039 HOH C O 1 +HETATM 4704 O O . HOH I 3 . ? 99.522 -14.710 181.454 1.00 59.74 ? 1040 HOH C O 1 +HETATM 4705 O O . HOH I 3 . ? 107.336 -4.461 191.361 1.00 45.54 ? 1041 HOH C O 1 +HETATM 4706 O O . HOH I 3 . ? 67.532 -51.363 172.220 1.00 12.88 ? 1042 HOH C O 1 +HETATM 4707 O O . HOH I 3 . ? 95.510 17.381 217.652 1.00 97.41 ? 1043 HOH C O 1 +HETATM 4708 O O . HOH I 3 . ? 85.707 4.795 184.067 1.00 45.72 ? 1044 HOH C O 1 +HETATM 4709 O O . HOH I 3 . ? 98.840 4.621 187.285 1.00 24.96 ? 1045 HOH C O 1 +HETATM 4710 O O . HOH I 3 . ? 84.902 -22.215 184.004 1.00 51.78 ? 1046 HOH C O 1 +HETATM 4711 O O . HOH I 3 . ? 106.919 6.495 207.401 1.00 20.62 ? 1047 HOH C O 1 +HETATM 4712 O O . HOH I 3 . ? 103.957 19.037 212.379 1.00 48.15 ? 1048 HOH C O 1 +HETATM 4713 O O . HOH I 3 . ? 88.419 34.172 196.063 1.00 27.68 ? 1049 HOH C O 1 +HETATM 4714 O O . HOH I 3 . ? 108.626 -10.187 209.550 1.00 31.15 ? 1050 HOH C O 1 +HETATM 4715 O O . HOH I 3 . ? 95.677 27.796 206.267 1.00 55.95 ? 1051 HOH C O 1 +HETATM 4716 O O . HOH I 3 . ? 113.949 8.087 207.222 1.00 35.41 ? 1052 HOH C O 1 +HETATM 4717 O O . HOH I 3 . ? 106.385 -2.818 209.416 1.00 53.31 ? 1053 HOH C O 1 +HETATM 4718 O O . HOH I 3 . ? 98.383 12.899 209.990 1.00 43.44 ? 1054 HOH C O 1 +HETATM 4719 O O . HOH I 3 . ? 104.946 -8.918 195.066 1.00 41.25 ? 1055 HOH C O 1 +HETATM 4720 O O . HOH I 3 . ? 95.031 4.848 182.042 1.00 42.70 ? 1056 HOH C O 1 +HETATM 4721 O O . HOH I 3 . ? 82.374 -14.511 202.050 1.00 54.18 ? 1057 HOH C O 1 +HETATM 4722 O O . HOH I 3 . ? 80.861 -14.515 199.563 1.00 41.41 ? 1058 HOH C O 1 +HETATM 4723 O O . HOH I 3 . ? 91.076 3.439 201.495 1.00 61.12 ? 1059 HOH C O 1 +HETATM 4724 O O . HOH I 3 . ? 104.156 -11.975 187.852 1.00 54.99 ? 1060 HOH C O 1 +HETATM 4725 O O . HOH I 3 . ? 93.447 14.914 210.138 1.00 59.42 ? 1061 HOH C O 1 +HETATM 4726 O O . HOH I 3 . ? 100.373 -0.868 182.987 1.00 53.66 ? 1062 HOH C O 1 +HETATM 4727 O O . HOH I 3 . ? 88.506 -18.645 205.262 1.00 40.66 ? 1063 HOH C O 1 +HETATM 4728 O O . HOH I 3 . ? 112.395 -8.696 210.325 1.00 44.05 ? 1064 HOH C O 1 +HETATM 4729 O O . HOH I 3 . ? 112.547 0.545 207.848 1.00 53.67 ? 1065 HOH C O 1 +HETATM 4730 O O . HOH I 3 . ? 94.480 6.157 205.725 1.00 61.12 ? 1066 HOH C O 1 # diff --git a/tests/structure/data/1f2n.pdb b/tests/structure/data/1f2n.pdb index 99fb89722..c679aef85 100644 --- a/tests/structure/data/1f2n.pdb +++ b/tests/structure/data/1f2n.pdb @@ -3,33 +3,33 @@ TITLE RICE YELLOW MOTTLE VIRUS COMPND MOL_ID: 1; COMPND 2 MOLECULE: CAPSID PROTEIN; COMPND 3 CHAIN: A, B, C; -COMPND 4 OTHER_DETAILS: COLLECTED FROM RICE FIELD IN THE IVORY -COMPND 5 COAST AND WAS PROPAGATED UNDER CONTAINED CONDITIONS IN A -COMPND 6 SUSCEPTIBLE RICE VARIETY IR8 (ORYZA SATIVA L.) +COMPND 4 OTHER_DETAILS: COLLECTED FROM RICE FIELD IN THE IVORY COAST AND WAS +COMPND 5 PROPAGATED UNDER CONTAINED CONDITIONS IN A SUSCEPTIBLE RICE VARIETY +COMPND 6 IR8 (ORYZA SATIVA L.) SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: RICE YELLOW MOTTLE VIRUS; SOURCE 3 ORGANISM_TAXID: 31744 -KEYWDS PLANT VIRUS, CAPSID PROTEIN, COAT PROTEIN, BETA-ANNULUS, -KEYWDS 2 DOMAIN SWAPPING, X-RAY DIFFRACTION, ICOSAHEDRAL VIRUS +KEYWDS PLANT VIRUS, CAPSID PROTEIN, COAT PROTEIN, BETA-ANNULUS, DOMAIN +KEYWDS 2 SWAPPING, ICOSAHEDRAL VIRUS, VIRUS EXPDTA X-RAY DIFFRACTION -AUTHOR C.QU,L.LILJAS,N.OPALKA,C.BRUGIDOU,M.YEAGER,R.N.BEACHY, -AUTHOR 2 C.M.FAUQUET,J.E.JOHNSON,T.LIN +AUTHOR C.QU,L.LILJAS,N.OPALKA,C.BRUGIDOU,M.YEAGER,R.N.BEACHY,C.M.FAUQUET, +AUTHOR 2 J.E.JOHNSON,T.LIN +REVDAT 3 07-FEB-24 1F2N 1 REMARK LINK REVDAT 2 24-FEB-09 1F2N 1 VERSN REVDAT 1 01-NOV-00 1F2N 0 -JRNL AUTH C.QU,L.LILJAS,N.OPALKA,C.BRUGIDOU,M.YEAGER, -JRNL AUTH 2 R.N.BEACHY,C.M.FAUQUET,J.E.JOHNSON,T.LIN -JRNL TITL 3D DOMAIN SWAPPING MODULATES THE STABILITY OF -JRNL TITL 2 MEMBERS OF AN ICOSAHEDRAL VIRUS GROUP. +JRNL AUTH C.QU,L.LILJAS,N.OPALKA,C.BRUGIDOU,M.YEAGER,R.N.BEACHY, +JRNL AUTH 2 C.M.FAUQUET,J.E.JOHNSON,T.LIN +JRNL TITL 3D DOMAIN SWAPPING MODULATES THE STABILITY OF MEMBERS OF AN +JRNL TITL 2 ICOSAHEDRAL VIRUS GROUP. JRNL REF STRUCTURE FOLD.DES. V. 8 1095 2000 JRNL REFN ISSN 0969-2126 JRNL PMID 11080631 JRNL DOI 10.1016/S0969-2126(00)00508-6 REMARK 1 REMARK 1 REFERENCE 1 -REMARK 1 AUTH M.N.YASSI,C.RITZENTHALER,C.BRUGIDOU,C.FAUQUET, -REMARK 1 AUTH 2 R.N.BEACHY -REMARK 1 TITL NUCLEOTIDE SEQUENCE AND GENOME CHARACTERIZATION OF -REMARK 1 TITL 2 RICE YELLOW MOTTLE VIRUS RNA +REMARK 1 AUTH M.N.YASSI,C.RITZENTHALER,C.BRUGIDOU,C.FAUQUET,R.N.BEACHY +REMARK 1 TITL NUCLEOTIDE SEQUENCE AND GENOME CHARACTERIZATION OF RICE +REMARK 1 TITL 2 YELLOW MOTTLE VIRUS RNA REMARK 1 REF J.GEN.VIROL. V. 75 249 1994 REMARK 1 REFN ISSN 0022-1317 REMARK 2 @@ -97,7 +97,7 @@ REMARK 3 ESD FROM C-V SIGMAA (A) : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.008 -REMARK 3 BOND ANGLES (DEGREES) : 1.40 +REMARK 3 BOND ANGLES (DEGREES) : 1.400 REMARK 3 DIHEDRAL ANGLES (DEGREES) : NULL REMARK 3 IMPROPER ANGLES (DEGREES) : NULL REMARK 3 @@ -118,13 +118,13 @@ REMARK 3 REMARK 3 PARAMETER FILE 1 : NULL REMARK 3 TOPOLOGY FILE 1 : NULL REMARK 3 -REMARK 3 OTHER REFINEMENT REMARKS: 60-FOLD NON CRYSTALLOGRAPHIC -REMARK 3 SYMMETRY CONSTRAINTS +REMARK 3 OTHER REFINEMENT REMARKS: 60-FOLD NON CRYSTALLOGRAPHIC SYMMETRY +REMARK 3 CONSTRAINTS REMARK 4 -REMARK 4 1F2N COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 +REMARK 4 1F2N COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 02-JUN-00. -REMARK 100 THE RCSB ID CODE IS RCSB011168. +REMARK 100 THE DEPOSITION ID IS D_1000011168. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION @@ -179,9 +179,9 @@ REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): NULL REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): NULL REMARK 280 -REMARK 280 CRYSTALLIZATION CONDITIONS: 3.6% (W/V) PEG 8000, 200 MM -REMARK 280 LITHIUM SULFATE, 50 MM SODIUM CITRATE, PH 3.0, VAPOR -REMARK 280 DIFFUSION, HANGING DROP, TEMPERATURE 293.0K +REMARK 280 CRYSTALLIZATION CONDITIONS: 3.6% (W/V) PEG 8000, 200 MM LITHIUM +REMARK 280 SULFATE, 50 MM SODIUM CITRATE, PH 3.0, VAPOR DIFFUSION, HANGING +REMARK 280 DROP, TEMPERATURE 293.0K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 @@ -591,54 +591,56 @@ REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE -REMARK 500 TYR A 134 0.07 SIDE_CHAIN -REMARK 500 TYR C 134 0.07 SIDE_CHAIN +REMARK 500 TYR A 134 0.07 SIDE CHAIN +REMARK 500 TYR C 134 0.07 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 620 REMARK 620 METAL COORDINATION -REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; -REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): +REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CA A1002 CA REMARK 620 N RES CSSEQI ATOM -REMARK 620 1 VAL B 182 O -REMARK 620 2 THR B 238 O 91.8 -REMARK 620 3 ASP A 126 OD2 93.0 81.8 -REMARK 620 4 ASP A 129 OD1 164.2 84.7 101.8 -REMARK 620 5 ASN B 237 OD1 81.0 86.3 166.5 83.4 -REMARK 620 6 ASP A 129 OD2 143.1 125.1 93.3 42.6 98.7 +REMARK 620 1 ASP A 126 OD2 +REMARK 620 2 ASP A 129 OD1 101.8 +REMARK 620 3 ASP A 129 OD2 93.3 42.6 +REMARK 620 4 VAL B 182 O 93.0 164.2 143.1 +REMARK 620 5 ASN B 237 OD1 166.5 83.4 98.7 81.0 +REMARK 620 6 THR B 238 O 81.8 84.7 125.1 91.8 86.3 REMARK 620 N 1 2 3 4 5 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL -REMARK 620 CA B1003 CA -REMARK 620 N RES CSSEQI ATOM -REMARK 620 1 ASP B 129 OD1 -REMARK 620 2 ASN C 237 OD1 91.6 -REMARK 620 3 ASP B 126 OD2 99.9 162.3 -REMARK 620 4 VAL C 182 O 172.2 81.0 87.0 -REMARK 620 5 THR C 238 O 92.5 85.6 80.4 85.0 -REMARK 620 N 1 2 3 4 -REMARK 620 -REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CA C1001 CA REMARK 620 N RES CSSEQI ATOM REMARK 620 1 VAL A 182 O -REMARK 620 2 THR A 238 O 82.4 -REMARK 620 3 ASP C 126 OD2 93.2 72.7 -REMARK 620 4 ASN A 237 OD1 83.4 82.6 155.3 -REMARK 620 5 ASP C 129 OD1 161.5 81.8 91.3 85.2 -REMARK 620 6 ASP C 129 OD2 154.3 123.2 92.5 101.2 43.0 +REMARK 620 2 ASN A 237 OD1 83.4 +REMARK 620 3 THR A 238 O 82.4 82.6 +REMARK 620 4 ASP C 126 OD2 93.2 155.3 72.7 +REMARK 620 5 ASP C 129 OD1 161.5 85.2 81.8 91.3 +REMARK 620 6 ASP C 129 OD2 154.3 101.2 123.2 92.5 43.0 REMARK 620 N 1 2 3 4 5 +REMARK 620 +REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL +REMARK 620 CA B1003 CA +REMARK 620 N RES CSSEQI ATOM +REMARK 620 1 ASP B 126 OD2 +REMARK 620 2 ASP B 129 OD1 99.9 +REMARK 620 3 VAL C 182 O 87.0 172.2 +REMARK 620 4 ASN C 237 OD1 162.3 91.6 81.0 +REMARK 620 5 THR C 238 O 80.4 92.5 85.0 85.6 +REMARK 620 N 1 2 3 4 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA C 1001 +REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA A 1002 +REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA B 1003 @@ -702,9 +704,9 @@ SEQRES 16 C 238 ASN THR ILE LEU PRO ALA ARG LEU ALA VAL ARG SER SER SEQRES 17 C 238 ILE LYS PRO THR VAL SER ASP THR PRO GLY LYS LEU TYR SEQRES 18 C 238 VAL ILE ALA SER MET VAL LEU ARG ASP PRO VAL ASP PRO SEQRES 19 C 238 THR LEU ASN THR -HET CA C1001 1 HET CA A1002 1 HET CA B1003 1 +HET CA C1001 1 HETNAM CA CALCIUM ION FORMUL 4 CA 3(CA 2+) FORMUL 7 HOH *199(H2 O) @@ -763,30 +765,30 @@ SHEET 1 I 4 THR C 76 ASP C 79 0 SHEET 2 I 4 ARG C 202 SER C 207 -1 N LEU C 203 O TYR C 78 SHEET 3 I 4 SER C 118 LEU C 124 -1 N GLU C 120 O ARG C 206 SHEET 4 I 4 VAL C 145 SER C 148 -1 O VAL C 145 N MET C 121 +LINK OD2 ASP A 126 CA CA A1002 1555 1555 2.42 +LINK OD1 ASP A 129 CA CA A1002 1555 1555 2.49 +LINK OD2 ASP A 129 CA CA A1002 1555 1555 3.26 +LINK O VAL A 182 CA CA C1001 1555 1555 2.39 +LINK OD1 ASN A 237 CA CA C1001 1555 1555 2.50 +LINK O THR A 238 CA CA C1001 1555 1555 2.39 LINK CA CA A1002 O VAL B 182 1555 1555 2.36 -LINK CA CA A1002 O THR B 238 1555 1555 2.46 -LINK CA CA A1002 OD2 ASP A 126 1555 1555 2.42 -LINK CA CA A1002 OD1 ASP A 129 1555 1555 2.49 LINK CA CA A1002 OD1 ASN B 237 1555 1555 2.56 -LINK CA CA A1002 OD2 ASP A 129 1555 1555 3.26 -LINK CA CA B1003 OD1 ASP B 129 1555 1555 2.46 -LINK CA CA B1003 OD1 ASN C 237 1555 1555 2.59 -LINK CA CA B1003 OD2 ASP B 126 1555 1555 2.47 +LINK CA CA A1002 O THR B 238 1555 1555 2.46 +LINK OD2 ASP B 126 CA CA B1003 1555 1555 2.47 +LINK OD1 ASP B 129 CA CA B1003 1555 1555 2.46 LINK CA CA B1003 O VAL C 182 1555 1555 2.38 +LINK CA CA B1003 OD1 ASN C 237 1555 1555 2.59 LINK CA CA B1003 O THR C 238 1555 1555 2.51 -LINK CA CA C1001 O VAL A 182 1555 1555 2.39 -LINK CA CA C1001 O THR A 238 1555 1555 2.39 -LINK CA CA C1001 OD2 ASP C 126 1555 1555 2.45 -LINK CA CA C1001 OD1 ASN A 237 1555 1555 2.50 -LINK CA CA C1001 OD1 ASP C 129 1555 1555 2.52 -LINK CA CA C1001 OD2 ASP C 129 1555 1555 3.23 +LINK OD2 ASP C 126 CA CA C1001 1555 1555 2.45 +LINK OD1 ASP C 129 CA CA C1001 1555 1555 2.52 +LINK OD2 ASP C 129 CA CA C1001 1555 1555 3.23 SITE 1 AC1 5 VAL A 182 ASN A 237 THR A 238 ASP C 126 SITE 2 AC1 5 ASP C 129 SITE 1 AC2 5 ASP A 126 ASP A 129 VAL B 182 ASN B 237 SITE 2 AC2 5 THR B 238 SITE 1 AC3 5 ASP B 126 ASP B 129 VAL C 182 ASN C 237 SITE 2 AC3 5 THR C 238 -CRYST1 283.500 401.800 284.000 90.00 89.40 90.00 P 1 21 1 6 +CRYST1 283.500 401.800 284.000 90.00 89.40 90.00 P 1 21 1 360 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 @@ -5729,5 +5731,5 @@ CONECT 4533 2077 2101 4113 4521 CONECT 4533 4526 CONECT 4534 1038 1446 1451 3696 CONECT 4534 3720 3721 -MASTER 618 0 3 18 37 0 6 186 4730 3 23 57 +MASTER 619 0 3 18 37 0 6 186 4730 3 23 57 END diff --git a/tests/structure/data/1gya.bcif b/tests/structure/data/1gya.bcif new file mode 100644 index 000000000..29e0e246c Binary files /dev/null and b/tests/structure/data/1gya.bcif differ diff --git a/tests/structure/data/1igy.bcif b/tests/structure/data/1igy.bcif new file mode 100644 index 000000000..ba668e76e Binary files /dev/null and b/tests/structure/data/1igy.bcif differ diff --git a/tests/structure/data/1igy.cif b/tests/structure/data/1igy.cif index d4445ccee..2589093fa 100644 --- a/tests/structure/data/1igy.cif +++ b/tests/structure/data/1igy.cif @@ -3,14 +3,16 @@ data_1IGY _entry.id 1IGY # _audit_conform.dict_name mmcif_pdbx.dic -_audit_conform.dict_version 5.329 +_audit_conform.dict_version 5.375 _audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic # loop_ _database_2.database_id _database_2.database_code -PDB 1IGY -WWPDB D_1000174158 +_database_2.pdbx_database_accession +_database_2.pdbx_DOI +PDB 1IGY pdb_00001igy 10.2210/pdb1igy/pdb +WWPDB D_1000174158 ? ? # _pdbx_database_status.status_code REL _pdbx_database_status.entry_id 1IGY @@ -1023,33 +1025,44 @@ _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 -BMA 'D-saccharide, beta linking' . beta-D-mannopyranose ? 'C6 H12 O6' 180.156 -CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.158 -FUC 'L-saccharide, alpha linking' . alpha-L-fucopyranose ? 'C6 H12 O5' 164.156 -FUL 'L-saccharide, beta linking' . beta-L-fucopyranose 6-DEOXY-BETA-L-GALACTOSE 'C6 H12 O5' 164.156 -GAL 'D-saccharide, beta linking' . beta-D-galactopyranose ? 'C6 H12 O6' 180.156 -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 -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 -MAN 'D-saccharide, alpha linking' . alpha-D-mannopyranose ? 'C6 H12 O6' 180.156 -MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.211 -NAG 'D-saccharide, beta linking' . 2-acetamido-2-deoxy-beta-D-glucopyranose ? 'C8 H15 N O6' 221.208 -NDG 'D-saccharide, alpha linking' . 2-acetamido-2-deoxy-alpha-D-glucopyranose ? 'C8 H15 N O6' 221.208 -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 +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 +BMA 'D-saccharide, beta linking' . beta-D-mannopyranose 'beta-D-mannose; D-mannose; mannose' 'C6 H12 O6' +180.156 +CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.158 +FUC 'L-saccharide, alpha linking' . alpha-L-fucopyranose +'alpha-L-fucose; 6-deoxy-alpha-L-galactopyranose; L-fucose; fucose' 'C6 H12 O5' 164.156 +FUL 'L-saccharide, beta linking' . beta-L-fucopyranose +'beta-L-fucose; 6-deoxy-beta-L-galactopyranose; L-fucose; fucose; 6-DEOXY-BETA-L-GALACTOSE' 'C6 H12 O5' 164.156 +GAL 'D-saccharide, beta linking' . beta-D-galactopyranose 'beta-D-galactose; D-galactose; galactose' +'C6 H12 O6' 180.156 +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 +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 +MAN 'D-saccharide, alpha linking' . alpha-D-mannopyranose 'alpha-D-mannose; D-mannose; mannose' 'C6 H12 O6' +180.156 +MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.211 +NAG 'D-saccharide, beta linking' . 2-acetamido-2-deoxy-beta-D-glucopyranose +;N-acetyl-beta-D-glucosamine; 2-acetamido-2-deoxy-beta-D-glucose; 2-acetamido-2-deoxy-D-glucose; 2-acetamido-2-deoxy-glucose; N-ACETYL-D-GLUCOSAMINE +; +'C8 H15 N O6' 221.208 +NDG 'D-saccharide, alpha linking' . 2-acetamido-2-deoxy-alpha-D-glucopyranose +;N-acetyl-alpha-D-glucosamine; 2-acetamido-2-deoxy-alpha-D-glucose; 2-acetamido-2-deoxy-D-glucose; 2-acetamido-2-deoxy-glucose; 2-(ACETYLAMINO)-2-DEOXY-A-D-GLUCOPYRANOSE +; +'C8 H15 N O6' 221.208 +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 1IGY _exptl.method 'X-RAY DIFFRACTION' @@ -1244,6 +1257,9 @@ _refine_ls_restr_ncs.pdbx_ens_id 1 _refine_ls_restr_ncs.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_ls_restr_ncs.pdbx_ordinal 1 _refine_ls_restr_ncs.pdbx_number ? +_refine_ls_restr_ncs.pdbx_asym_id ? +_refine_ls_restr_ncs.pdbx_rms ? +_refine_ls_restr_ncs.pdbx_weight ? # _refine_ls_shell.pdbx_total_number_of_bins_used 6 _refine_ls_shell.d_res_high 3.20 @@ -1276,7 +1292,6 @@ _struct_ncs_ens.details ? # _struct.entry_id 1IGY _struct.title 'STRUCTURE OF IMMUNOGLOBULIN' -_struct.pdbx_descriptor 'IGG1 INTACT ANTIBODY MAB61.1.3' _struct.pdbx_model_details ? _struct.pdbx_CASP_flag ? _struct.pdbx_model_type_details ? @@ -15944,6 +15959,7 @@ _pdbx_audit_revision_history.revision_date 2 'Structure model' 1 1 2008-03-03 3 'Structure model' 1 2 2011-07-13 4 'Structure model' 2 0 2020-07-29 +5 'Structure model' 2 1 2023-08-09 # loop_ _pdbx_audit_revision_details.ordinal @@ -15961,15 +15977,19 @@ _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' 'Non-polymer description' -3 3 'Structure model' 'Version format compliance' -4 4 'Structure model' Advisory -5 4 'Structure model' 'Atomic model' -6 4 'Structure model' 'Data collection' -7 4 'Structure model' 'Database references' -8 4 'Structure model' 'Derived calculations' -9 4 'Structure model' 'Structure summary' +1 2 'Structure model' 'Version format compliance' +2 3 'Structure model' 'Non-polymer description' +3 3 'Structure model' 'Version format compliance' +4 4 'Structure model' Advisory +5 4 'Structure model' 'Atomic model' +6 4 'Structure model' 'Data collection' +7 4 'Structure model' 'Database references' +8 4 'Structure model' 'Derived calculations' +9 4 'Structure model' 'Structure summary' +10 5 'Structure model' Advisory +11 5 'Structure model' 'Database references' +12 5 'Structure model' 'Refinement description' +13 5 'Structure model' 'Structure summary' # loop_ _pdbx_audit_revision_category.ordinal @@ -15997,6 +16017,10 @@ _pdbx_audit_revision_category.category 19 4 'Structure model' struct_ref_seq_dif 20 4 'Structure model' struct_site 21 4 'Structure model' struct_site_gen +22 5 'Structure model' chem_comp +23 5 'Structure model' database_2 +24 5 'Structure model' pdbx_initial_refinement_model +25 5 'Structure model' pdbx_unobs_or_zero_occ_residues # loop_ _pdbx_audit_revision_item.ordinal @@ -16045,6 +16069,9 @@ _pdbx_audit_revision_item.item 40 4 'Structure model' '_struct_conn.ptnr2_label_comp_id' 41 4 'Structure model' '_struct_conn.ptnr2_label_seq_id' 42 4 'Structure model' '_struct_ref_seq_dif.details' +43 5 'Structure model' '_chem_comp.pdbx_synonyms' +44 5 'Structure model' '_database_2.pdbx_DOI' +45 5 'Structure model' '_database_2.pdbx_database_accession' # loop_ _software.name @@ -16415,6 +16442,26 @@ _pdbx_validate_chiral.details 'WRONG HAND' _pdbx_validate_chiral.omega . # 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 0 B VAL 244 ? B VAL 225 +2 1 Y 0 B PRO 245 ? B PRO 226 +3 1 Y 0 B GLU 249 ? B GLU 227 +4 1 Y 0 B VAL 250 ? B VAL 228 +5 1 N 0 E NAG 8 ? E NAG ? +6 1 N 0 E FUL 9 ? E FUL ? +7 1 N 0 F NAG 8 ? F NAG ? +# +loop_ _pdbx_branch_scheme.asym_id _pdbx_branch_scheme.entity_id _pdbx_branch_scheme.mon_id @@ -16568,3 +16615,17 @@ _pdbx_entity_branch_list.hetero 4 NAG 8 n 4 FUC 9 n # +loop_ +_pdbx_initial_refinement_model.id +_pdbx_initial_refinement_model.entity_id_list +_pdbx_initial_refinement_model.type +_pdbx_initial_refinement_model.source_name +_pdbx_initial_refinement_model.accession_code +_pdbx_initial_refinement_model.details +1 ? 'experimental model' PDB 1MCP +'VL:VH DOMAIN PAIR OF PDB ENTRY 1MCP, CL:CH1 DOMAIN PAIR OF PDB ENTRY 2HFL, FC FRAGMENT OF PDB ENTRY 1IGT' +2 ? 'experimental model' PDB 2HFL +'VL:VH DOMAIN PAIR OF PDB ENTRY 1MCP, CL:CH1 DOMAIN PAIR OF PDB ENTRY 2HFL, FC FRAGMENT OF PDB ENTRY 1IGT' +3 ? 'experimental model' PDB 1IGT +'VL:VH DOMAIN PAIR OF PDB ENTRY 1MCP, CL:CH1 DOMAIN PAIR OF PDB ENTRY 2HFL, FC FRAGMENT OF PDB ENTRY 1IGT' +# diff --git a/tests/structure/data/1igy.pdb b/tests/structure/data/1igy.pdb index b5e81e204..2e9661f5e 100644 --- a/tests/structure/data/1igy.pdb +++ b/tests/structure/data/1igy.pdb @@ -23,6 +23,7 @@ KEYWDS INTACT IMMUNOGLOBULIN, V REGION, C REGION, HINGE REGION, KEYWDS 2 IMMUNOGLOBULIN EXPDTA X-RAY DIFFRACTION AUTHOR L.J.HARRIS,A.MCPHERSON +REVDAT 5 09-AUG-23 1IGY 1 REMARK HETSYN REVDAT 4 29-JUL-20 1IGY 1 CAVEAT COMPND REMARK SEQADV REVDAT 4 2 1 HETNAM LINK SITE ATOM REVDAT 3 13-JUL-11 1IGY 1 VERSN @@ -669,7 +670,20 @@ HETNAM MAN ALPHA-D-MANNOPYRANOSE HETNAM GAL BETA-D-GALACTOPYRANOSE HETNAM FUL BETA-L-FUCOPYRANOSE HETNAM FUC ALPHA-L-FUCOPYRANOSE -HETSYN FUL 6-DEOXY-BETA-L-GALACTOSE +HETSYN NAG N-ACETYL-BETA-D-GLUCOSAMINE; 2-ACETAMIDO-2-DEOXY-BETA- +HETSYN 2 NAG D-GLUCOSE; 2-ACETAMIDO-2-DEOXY-D-GLUCOSE; 2-ACETAMIDO- +HETSYN 3 NAG 2-DEOXY-GLUCOSE; N-ACETYL-D-GLUCOSAMINE +HETSYN NDG N-ACETYL-ALPHA-D-GLUCOSAMINE; 2-ACETAMIDO-2-DEOXY- +HETSYN 2 NDG ALPHA-D-GLUCOSE; 2-ACETAMIDO-2-DEOXY-D-GLUCOSE; 2- +HETSYN 3 NDG ACETAMIDO-2-DEOXY-GLUCOSE; 2-(ACETYLAMINO)-2-DEOXY-A- +HETSYN 4 NDG D-GLUCOPYRANOSE +HETSYN BMA BETA-D-MANNOSE; D-MANNOSE; MANNOSE +HETSYN MAN ALPHA-D-MANNOSE; D-MANNOSE; MANNOSE +HETSYN GAL BETA-D-GALACTOSE; D-GALACTOSE; GALACTOSE +HETSYN FUL BETA-L-FUCOSE; 6-DEOXY-BETA-L-GALACTOPYRANOSE; L- +HETSYN 2 FUL FUCOSE; FUCOSE; 6-DEOXY-BETA-L-GALACTOSE +HETSYN FUC ALPHA-L-FUCOSE; 6-DEOXY-ALPHA-L-GALACTOPYRANOSE; L- +HETSYN 2 FUC FUCOSE; FUCOSE FORMUL 5 NAG 6(C8 H15 N O6) FORMUL 5 NDG 2(C8 H15 N O6) FORMUL 5 BMA 2(C6 H12 O6) diff --git a/tests/structure/data/1l2y.bcif b/tests/structure/data/1l2y.bcif new file mode 100644 index 000000000..27a2a96bf Binary files /dev/null and b/tests/structure/data/1l2y.bcif differ diff --git a/tests/structure/data/1l2y.cif b/tests/structure/data/1l2y.cif index 74668291f..ef1e6fddb 100644 --- a/tests/structure/data/1l2y.cif +++ b/tests/structure/data/1l2y.cif @@ -3,16 +3,18 @@ data_1L2Y _entry.id 1L2Y # _audit_conform.dict_name mmcif_pdbx.dic -_audit_conform.dict_version 5.321 +_audit_conform.dict_version 5.371 _audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic # loop_ _database_2.database_id _database_2.database_code -PDB 1L2Y -RCSB RCSB015598 -WWPDB D_1000015598 -BMRB 5292 +_database_2.pdbx_database_accession +_database_2.pdbx_DOI +PDB 1L2Y pdb_00001l2y 10.2210/pdb1l2y/pdb +RCSB RCSB015598 ? ? +WWPDB D_1000015598 ? ? +BMRB 5292 ? ? # loop_ _pdbx_database_related.db_name @@ -33,6 +35,7 @@ _pdbx_database_status.pdb_format_compatible Y _pdbx_database_status.status_code_sf ? _pdbx_database_status.status_code_cs REL _pdbx_database_status.methods_development_category ? +_pdbx_database_status.status_code_nmr_data REL # loop_ _audit_author.name @@ -256,7 +259,6 @@ _diffrn_radiation_wavelength.wt 1.0 # _struct.entry_id 1L2Y _struct.title 'NMR Structure of Trp-Cage Miniprotein Construct TC5b' -_struct.pdbx_descriptor TC5b _struct.pdbx_model_details ? _struct.pdbx_CASP_flag ? _struct.pdbx_model_type_details ? @@ -11980,6 +11982,7 @@ _pdbx_audit_revision_history.revision_date 2 'Structure model' 1 1 2008-04-28 3 'Structure model' 1 2 2011-07-13 4 'Structure model' 1 3 2020-02-05 +5 'Structure model' 1 4 2023-06-14 # _pdbx_audit_revision_details.ordinal 1 _pdbx_audit_revision_details.revision_ordinal 1 @@ -12000,6 +12003,8 @@ _pdbx_audit_revision_group.group 4 4 'Structure model' 'Database references' 5 4 'Structure model' 'Derived calculations' 6 4 'Structure model' Other +7 5 'Structure model' 'Database references' +8 5 'Structure model' Other # loop_ _pdbx_audit_revision_category.ordinal @@ -12011,14 +12016,19 @@ _pdbx_audit_revision_category.category 3 4 'Structure model' pdbx_nmr_software 4 4 'Structure model' pdbx_struct_assembly 5 4 'Structure model' pdbx_struct_oper_list +6 5 'Structure model' database_2 +7 5 'Structure model' pdbx_database_status # 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.status_code_cs' -2 4 'Structure model' '_pdbx_nmr_software.name' +1 4 'Structure model' '_pdbx_database_status.status_code_cs' +2 4 'Structure model' '_pdbx_nmr_software.name' +3 5 'Structure model' '_database_2.pdbx_DOI' +4 5 'Structure model' '_database_2.pdbx_database_accession' +5 5 'Structure model' '_pdbx_database_status.status_code_nmr_data' # loop_ _pdbx_validate_close_contact.id diff --git a/tests/structure/data/1l2y.pdb b/tests/structure/data/1l2y.pdb index 3a606f766..b84d97a43 100644 --- a/tests/structure/data/1l2y.pdb +++ b/tests/structure/data/1l2y.pdb @@ -13,6 +13,7 @@ KEYWDS MINIPROTEIN, TWO-STATE FOLDING, TRP-CAGE, DE NOVO PROTEIN EXPDTA SOLUTION NMR NUMMDL 38 AUTHOR J.W.NEIDIGH,R.M.FESINMEYER,N.H.ANDERSEN +REVDAT 4 14-JUN-23 1L2Y 1 REMARK REVDAT 3 05-FEB-20 1L2Y 1 REMARK REVDAT 2 24-FEB-09 1L2Y 1 VERSN REVDAT 1 29-MAY-02 1L2Y 0 diff --git a/tests/structure/data/1o1z.bcif b/tests/structure/data/1o1z.bcif new file mode 100644 index 000000000..082e67fc2 Binary files /dev/null and b/tests/structure/data/1o1z.bcif differ diff --git a/tests/structure/data/1o1z.cif b/tests/structure/data/1o1z.cif index a5bd7f09b..ed97ed71b 100644 --- a/tests/structure/data/1o1z.cif +++ b/tests/structure/data/1o1z.cif @@ -3,15 +3,17 @@ data_1O1Z _entry.id 1O1Z # _audit_conform.dict_name mmcif_pdbx.dic -_audit_conform.dict_version 5.296 +_audit_conform.dict_version 5.365 _audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic # loop_ _database_2.database_id _database_2.database_code -PDB 1O1Z -RCSB RCSB001703 -WWPDB D_1000001703 +_database_2.pdbx_database_accession +_database_2.pdbx_DOI +PDB 1O1Z pdb_00001o1z 10.2210/pdb1o1z/pdb +RCSB RCSB001703 ? ? +WWPDB D_1000001703 ? ? # _pdbx_database_related.db_name TargetDB _pdbx_database_related.db_id 283478 @@ -29,6 +31,7 @@ _pdbx_database_status.status_code_mr ? _pdbx_database_status.pdb_format_compatible Y _pdbx_database_status.status_code_cs ? _pdbx_database_status.methods_development_category ? +_pdbx_database_status.status_code_nmr_data ? # _audit_author.name 'Joint Center for Structural Genomics (JCSG)' _audit_author.pdbx_ordinal 1 @@ -53,50 +56,51 @@ loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal -primary 'Santelli, E.' 1 -primary 'Schwarzenbacher, R.' 2 -primary 'McMullan, D.' 3 -primary 'Biorac, T.' 4 -primary 'Brinen, L.S.' 5 -primary 'Canaves, J.M.' 6 -primary 'Cambell, J.' 7 -primary 'Dai, X.' 8 -primary 'Deacon, A.M.' 9 -primary 'Elsliger, M.A.' 10 -primary 'Eshagi, S.' 11 -primary 'Floyd, R.' 12 -primary 'Godzik, A.' 13 -primary 'Grittini, C.' 14 -primary 'Grzechnik, S.K.' 15 -primary 'Jaroszewski, L.' 16 -primary 'Karlak, C.' 17 -primary 'Klock, H.E.' 18 -primary 'Koesema, E.' 19 -primary 'Kovarik, J.S.' 20 -primary 'Kreusch, A.' 21 -primary 'Kuhn, P.' 22 -primary 'Lesley, S.A.' 23 -primary 'McPhillips, T.M.' 24 -primary 'Miller, M.D.' 25 -primary 'Morse, A.' 26 -primary 'Moy, K.' 27 -primary 'Ouyang, J.' 28 -primary 'Page, R.' 29 -primary 'Quijano, K.' 30 -primary 'Rezezadeh, F.' 31 -primary 'Robb, A.' 32 -primary 'Stevens, R.C.' 33 -primary 'van den Bedem, H.' 34 -primary 'Velasquez, J.' 35 -primary 'Vincent, J.' 36 -primary 'von Delft, F.' 37 -primary 'Wang, X.' 38 -primary 'West, B.' 39 -primary 'Wolf, G.' 40 -primary 'Xu, Q.' 41 -primary 'Hodgson, K.O.' 42 -primary 'Wooley, J.' 43 -primary 'Wilson, I.A.' 44 +_citation_author.identifier_ORCID +primary 'Santelli, E.' 1 ? +primary 'Schwarzenbacher, R.' 2 ? +primary 'McMullan, D.' 3 ? +primary 'Biorac, T.' 4 ? +primary 'Brinen, L.S.' 5 ? +primary 'Canaves, J.M.' 6 ? +primary 'Cambell, J.' 7 ? +primary 'Dai, X.' 8 ? +primary 'Deacon, A.M.' 9 ? +primary 'Elsliger, M.A.' 10 ? +primary 'Eshagi, S.' 11 ? +primary 'Floyd, R.' 12 ? +primary 'Godzik, A.' 13 ? +primary 'Grittini, C.' 14 ? +primary 'Grzechnik, S.K.' 15 ? +primary 'Jaroszewski, L.' 16 ? +primary 'Karlak, C.' 17 ? +primary 'Klock, H.E.' 18 ? +primary 'Koesema, E.' 19 ? +primary 'Kovarik, J.S.' 20 ? +primary 'Kreusch, A.' 21 ? +primary 'Kuhn, P.' 22 ? +primary 'Lesley, S.A.' 23 ? +primary 'McPhillips, T.M.' 24 ? +primary 'Miller, M.D.' 25 ? +primary 'Morse, A.' 26 ? +primary 'Moy, K.' 27 ? +primary 'Ouyang, J.' 28 ? +primary 'Page, R.' 29 ? +primary 'Quijano, K.' 30 ? +primary 'Rezezadeh, F.' 31 ? +primary 'Robb, A.' 32 ? +primary 'Stevens, R.C.' 33 ? +primary 'van den Bedem, H.' 34 ? +primary 'Velasquez, J.' 35 ? +primary 'Vincent, J.' 36 ? +primary 'von Delft, F.' 37 ? +primary 'Wang, X.' 38 ? +primary 'West, B.' 39 ? +primary 'Wolf, G.' 40 ? +primary 'Xu, Q.' 41 ? +primary 'Hodgson, K.O.' 42 ? +primary 'Wooley, J.' 43 ? +primary 'Wilson, I.A.' 44 ? # _cell.entry_id 1O1Z _cell.length_a 132.410 @@ -482,18 +486,18 @@ _struct_ref_seq_dif.pdbx_seq_db_seq_num _struct_ref_seq_dif.details _struct_ref_seq_dif.pdbx_auth_seq_num _struct_ref_seq_dif.pdbx_ordinal -1 1O1Z GLY A 2 ? UNP Q9X1V6 ? ? 'LEADER SEQUENCE' -10 1 -1 1O1Z SER A 3 ? UNP Q9X1V6 ? ? 'LEADER SEQUENCE' -9 2 -1 1O1Z ASP A 4 ? UNP Q9X1V6 ? ? 'LEADER SEQUENCE' -8 3 -1 1O1Z LYS A 5 ? UNP Q9X1V6 ? ? 'LEADER SEQUENCE' -7 4 -1 1O1Z ILE A 6 ? UNP Q9X1V6 ? ? 'LEADER SEQUENCE' -6 5 -1 1O1Z HIS A 7 ? UNP Q9X1V6 ? ? 'LEADER SEQUENCE' -5 6 -1 1O1Z HIS A 8 ? UNP Q9X1V6 ? ? 'LEADER SEQUENCE' -4 7 -1 1O1Z HIS A 9 ? UNP Q9X1V6 ? ? 'LEADER SEQUENCE' -3 8 -1 1O1Z HIS A 10 ? UNP Q9X1V6 ? ? 'LEADER SEQUENCE' -2 9 -1 1O1Z HIS A 11 ? UNP Q9X1V6 ? ? 'LEADER SEQUENCE' -1 10 -1 1O1Z HIS A 12 ? UNP Q9X1V6 ? ? 'LEADER SEQUENCE' 0 11 -1 1O1Z VAL A 13 ? UNP Q9X1V6 ? ? 'LEADER SEQUENCE' 1 12 +1 1O1Z GLY A 2 ? UNP Q9X1V6 ? ? 'expression tag' -10 1 +1 1O1Z SER A 3 ? UNP Q9X1V6 ? ? 'expression tag' -9 2 +1 1O1Z ASP A 4 ? UNP Q9X1V6 ? ? 'expression tag' -8 3 +1 1O1Z LYS A 5 ? UNP Q9X1V6 ? ? 'expression tag' -7 4 +1 1O1Z ILE A 6 ? UNP Q9X1V6 ? ? 'expression tag' -6 5 +1 1O1Z HIS A 7 ? UNP Q9X1V6 ? ? 'expression tag' -5 6 +1 1O1Z HIS A 8 ? UNP Q9X1V6 ? ? 'expression tag' -4 7 +1 1O1Z HIS A 9 ? UNP Q9X1V6 ? ? 'expression tag' -3 8 +1 1O1Z HIS A 10 ? UNP Q9X1V6 ? ? 'expression tag' -2 9 +1 1O1Z HIS A 11 ? UNP Q9X1V6 ? ? 'expression tag' -1 10 +1 1O1Z HIS A 12 ? UNP Q9X1V6 ? ? 'expression tag' 0 11 +1 1O1Z VAL A 13 ? UNP Q9X1V6 ? ? 'expression tag' 1 12 # loop_ _chem_comp.id @@ -761,7 +765,6 @@ _refine_ls_shell.R_factor_all ? _struct.entry_id 1O1Z _struct.title 'Crystal structure of glycerophosphodiester phosphodiesterase (GDPD) (TM1621) from Thermotoga maritima at 1.60 A resolution' -_struct.pdbx_descriptor 'glycerophosphodiester phosphodiesterase (GDPD)' _struct.pdbx_model_details ? _struct.pdbx_CASP_flag ? _struct.pdbx_model_type_details ? @@ -859,11 +862,12 @@ _struct_conn.pdbx_ptnr3_PDB_ins_code _struct_conn.details _struct_conn.pdbx_dist_value _struct_conn.pdbx_value_order -metalc1 metalc ? ? B NA . NA ? ? ? 1_555 A ARG 126 O ? ? A NA 602 A ARG 114 1_555 ? ? ? ? ? ? ? 2.218 ? -metalc2 metalc ? ? B NA . NA ? ? ? 1_555 A SER 123 O ? ? A NA 602 A SER 111 1_555 ? ? ? ? ? ? ? 2.366 ? -metalc3 metalc ? ? B NA . NA ? ? ? 1_555 C HOH . O ? ? A NA 602 A HOH 656 1_555 ? ? ? ? ? ? ? 2.381 ? -metalc4 metalc ? ? B NA . NA ? ? ? 1_555 A ASP 137 OD2 ? ? A NA 602 A ASP 125 3_545 ? ? ? ? ? ? ? 2.306 ? -metalc5 metalc ? ? B NA . NA ? ? ? 1_555 C HOH . O ? ? A NA 602 A HOH 655 3_545 ? ? ? ? ? ? ? 2.434 ? +_struct_conn.pdbx_role +metalc1 metalc ? ? A SER 123 O ? ? ? 1_555 B NA . NA ? ? A SER 111 A NA 602 1_555 ? ? ? ? ? ? ? 2.366 ? ? +metalc2 metalc ? ? A ARG 126 O ? ? ? 1_555 B NA . NA ? ? A ARG 114 A NA 602 1_555 ? ? ? ? ? ? ? 2.218 ? ? +metalc3 metalc ? ? A ASP 137 OD2 ? ? ? 3_545 B NA . NA ? ? A ASP 125 A NA 602 1_555 ? ? ? ? ? ? ? 2.306 ? ? +metalc4 metalc ? ? B NA . NA ? ? ? 1_555 C HOH . O ? ? A NA 602 A HOH 655 3_545 ? ? ? ? ? ? ? 2.434 ? ? +metalc5 metalc ? ? B NA . NA ? ? ? 1_555 C HOH . O ? ? A NA 602 A HOH 656 1_555 ? ? ? ? ? ? ? 2.381 ? ? # _struct_conn_type.id metalc _struct_conn_type.criteria ? @@ -978,9 +982,9 @@ B 1 2 O LEU A 64 ? O LEU A 52 N LEU A 70 ? N LEU A 58 # _struct_site.id AC1 _struct_site.pdbx_evidence_code Software -_struct_site.pdbx_auth_asym_id ? -_struct_site.pdbx_auth_comp_id ? -_struct_site.pdbx_auth_seq_id ? +_struct_site.pdbx_auth_asym_id A +_struct_site.pdbx_auth_comp_id NA +_struct_site.pdbx_auth_seq_id 602 _struct_site.pdbx_auth_ins_code ? _struct_site.pdbx_num_residues 6 _struct_site.details 'BINDING SITE FOR RESIDUE NA A 602' @@ -4106,16 +4110,16 @@ _pdbx_struct_conn_angle.ptnr3_PDB_ins_code _pdbx_struct_conn_angle.ptnr3_symmetry _pdbx_struct_conn_angle.value _pdbx_struct_conn_angle.value_esd -1 O ? A ARG 126 ? A ARG 114 ? 1_555 NA ? B NA . ? A NA 602 ? 1_555 O ? A SER 123 ? A SER 111 ? 1_555 89.2 ? -2 O ? A ARG 126 ? A ARG 114 ? 1_555 NA ? B NA . ? A NA 602 ? 1_555 O ? C HOH . ? A HOH 656 ? 1_555 132.6 ? -3 O ? A SER 123 ? A SER 111 ? 1_555 NA ? B NA . ? A NA 602 ? 1_555 O ? C HOH . ? A HOH 656 ? 1_555 84.7 ? -4 O ? A ARG 126 ? A ARG 114 ? 1_555 NA ? B NA . ? A NA 602 ? 1_555 OD2 ? A ASP 137 ? A ASP 125 ? 3_545 90.2 ? -5 O ? A SER 123 ? A SER 111 ? 1_555 NA ? B NA . ? A NA 602 ? 1_555 OD2 ? A ASP 137 ? A ASP 125 ? 3_545 175.8 ? -6 O ? C HOH . ? A HOH 656 ? 1_555 NA ? B NA . ? A NA 602 ? 1_555 OD2 ? A ASP 137 ? A ASP 125 ? 3_545 92.7 ? -7 O ? A ARG 126 ? A ARG 114 ? 1_555 NA ? B NA . ? A NA 602 ? 1_555 O ? C HOH . ? A HOH 655 ? 3_545 136.4 ? -8 O ? A SER 123 ? A SER 111 ? 1_555 NA ? B NA . ? A NA 602 ? 1_555 O ? C HOH . ? A HOH 655 ? 3_545 96.8 ? -9 O ? C HOH . ? A HOH 656 ? 1_555 NA ? B NA . ? A NA 602 ? 1_555 O ? C HOH . ? A HOH 655 ? 3_545 91.0 ? -10 OD2 ? A ASP 137 ? A ASP 125 ? 3_545 NA ? B NA . ? A NA 602 ? 1_555 O ? C HOH . ? A HOH 655 ? 3_545 86.5 ? +1 O ? A SER 123 ? A SER 111 ? 1_555 NA ? B NA . ? A NA 602 ? 1_555 O ? A ARG 126 ? A ARG 114 ? 1_555 89.2 ? +2 O ? A SER 123 ? A SER 111 ? 1_555 NA ? B NA . ? A NA 602 ? 1_555 OD2 ? A ASP 137 ? A ASP 125 ? 3_545 175.8 ? +3 O ? A ARG 126 ? A ARG 114 ? 1_555 NA ? B NA . ? A NA 602 ? 1_555 OD2 ? A ASP 137 ? A ASP 125 ? 3_545 90.2 ? +4 O ? A SER 123 ? A SER 111 ? 1_555 NA ? B NA . ? A NA 602 ? 1_555 O ? C HOH . ? A HOH 655 ? 3_545 96.8 ? +5 O ? A ARG 126 ? A ARG 114 ? 1_555 NA ? B NA . ? A NA 602 ? 1_555 O ? C HOH . ? A HOH 655 ? 3_545 136.4 ? +6 OD2 ? A ASP 137 ? A ASP 125 ? 3_545 NA ? B NA . ? A NA 602 ? 1_555 O ? C HOH . ? A HOH 655 ? 3_545 86.5 ? +7 O ? A SER 123 ? A SER 111 ? 1_555 NA ? B NA . ? A NA 602 ? 1_555 O ? C HOH . ? A HOH 656 ? 1_555 84.7 ? +8 O ? A ARG 126 ? A ARG 114 ? 1_555 NA ? B NA . ? A NA 602 ? 1_555 O ? C HOH . ? A HOH 656 ? 1_555 132.6 ? +9 OD2 ? A ASP 137 ? A ASP 125 ? 3_545 NA ? B NA . ? A NA 602 ? 1_555 O ? C HOH . ? A HOH 656 ? 1_555 92.7 ? +10 O ? C HOH . ? A HOH 655 ? 3_545 NA ? B NA . ? A NA 602 ? 1_555 O ? C HOH . ? A HOH 656 ? 1_555 91.0 ? # loop_ _pdbx_audit_revision_history.ordinal @@ -4128,6 +4132,7 @@ _pdbx_audit_revision_history.revision_date 3 'Structure model' 1 2 2011-07-13 4 'Structure model' 1 3 2017-10-04 5 'Structure model' 1 4 2018-07-18 +6 'Structure model' 1 5 2023-01-25 # _pdbx_audit_revision_details.ordinal 1 _pdbx_audit_revision_details.revision_ordinal 1 @@ -4135,6 +4140,7 @@ _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 @@ -4147,14 +4153,63 @@ _pdbx_audit_revision_group.group 4 4 'Structure model' 'Refinement description' 5 5 'Structure model' 'Data collection' 6 5 'Structure model' 'Database references' +7 6 'Structure model' 'Database references' +8 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' software -2 5 'Structure model' pdbx_database_related +1 4 'Structure model' software +2 5 'Structure model' pdbx_database_related +3 6 'Structure model' database_2 +4 6 'Structure model' pdbx_struct_conn_angle +5 6 'Structure model' struct_conn +6 6 'Structure model' struct_ref_seq_dif +7 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 6 'Structure model' '_database_2.pdbx_DOI' +2 6 'Structure model' '_database_2.pdbx_database_accession' +3 6 'Structure model' '_pdbx_struct_conn_angle.ptnr1_auth_comp_id' +4 6 'Structure model' '_pdbx_struct_conn_angle.ptnr1_auth_seq_id' +5 6 'Structure model' '_pdbx_struct_conn_angle.ptnr1_label_asym_id' +6 6 'Structure model' '_pdbx_struct_conn_angle.ptnr1_label_atom_id' +7 6 'Structure model' '_pdbx_struct_conn_angle.ptnr1_label_comp_id' +8 6 'Structure model' '_pdbx_struct_conn_angle.ptnr1_label_seq_id' +9 6 'Structure model' '_pdbx_struct_conn_angle.ptnr1_symmetry' +10 6 'Structure model' '_pdbx_struct_conn_angle.ptnr3_auth_comp_id' +11 6 'Structure model' '_pdbx_struct_conn_angle.ptnr3_auth_seq_id' +12 6 'Structure model' '_pdbx_struct_conn_angle.ptnr3_label_asym_id' +13 6 'Structure model' '_pdbx_struct_conn_angle.ptnr3_label_atom_id' +14 6 'Structure model' '_pdbx_struct_conn_angle.ptnr3_label_comp_id' +15 6 'Structure model' '_pdbx_struct_conn_angle.ptnr3_label_seq_id' +16 6 'Structure model' '_pdbx_struct_conn_angle.ptnr3_symmetry' +17 6 'Structure model' '_pdbx_struct_conn_angle.value' +18 6 'Structure model' '_struct_conn.pdbx_dist_value' +19 6 'Structure model' '_struct_conn.ptnr1_auth_comp_id' +20 6 'Structure model' '_struct_conn.ptnr1_auth_seq_id' +21 6 'Structure model' '_struct_conn.ptnr1_label_asym_id' +22 6 'Structure model' '_struct_conn.ptnr1_label_atom_id' +23 6 'Structure model' '_struct_conn.ptnr1_label_comp_id' +24 6 'Structure model' '_struct_conn.ptnr1_label_seq_id' +25 6 'Structure model' '_struct_conn.ptnr1_symmetry' +26 6 'Structure model' '_struct_conn.ptnr2_auth_comp_id' +27 6 'Structure model' '_struct_conn.ptnr2_auth_seq_id' +28 6 'Structure model' '_struct_conn.ptnr2_label_asym_id' +29 6 'Structure model' '_struct_conn.ptnr2_label_atom_id' +30 6 'Structure model' '_struct_conn.ptnr2_label_comp_id' +31 6 'Structure model' '_struct_conn.ptnr2_label_seq_id' +32 6 'Structure model' '_struct_conn.ptnr2_symmetry' +33 6 'Structure model' '_struct_ref_seq_dif.details' +34 6 'Structure model' '_struct_site.pdbx_auth_asym_id' +35 6 'Structure model' '_struct_site.pdbx_auth_comp_id' +36 6 'Structure model' '_struct_site.pdbx_auth_seq_id' # _pdbx_refine_tls.id 1 _pdbx_refine_tls.details ? diff --git a/tests/structure/data/1o1z.pdb b/tests/structure/data/1o1z.pdb index 94db8b59b..3a85fbc4e 100644 --- a/tests/structure/data/1o1z.pdb +++ b/tests/structure/data/1o1z.pdb @@ -19,6 +19,7 @@ KEYWDS 2 GENOMICS, JCSG, PSI, PROTEIN STRUCTURE INITIATIVE, JOINT CENTER FOR KEYWDS 3 STRUCTURAL GENOMICS, HYDROLASE EXPDTA X-RAY DIFFRACTION AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) +REVDAT 10 25-JAN-23 1O1Z 1 REMARK SEQADV LINK REVDAT 9 18-JUL-18 1O1Z 1 REMARK REVDAT 8 04-OCT-17 1O1Z 1 REMARK REVDAT 7 13-JUL-11 1O1Z 1 VERSN @@ -424,11 +425,11 @@ REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 NA A 602 NA REMARK 620 N RES CSSEQI ATOM -REMARK 620 1 ARG A 114 O -REMARK 620 2 SER A 111 O 89.2 -REMARK 620 3 HOH A 656 O 132.6 84.7 -REMARK 620 4 ASP A 125 OD2 90.2 175.8 92.7 -REMARK 620 5 HOH A 655 O 136.4 96.8 91.0 86.5 +REMARK 620 1 SER A 111 O +REMARK 620 2 ARG A 114 O 89.2 +REMARK 620 3 ASP A 125 OD2 175.8 90.2 +REMARK 620 4 HOH A 655 O 96.8 136.4 86.5 +REMARK 620 5 HOH A 656 O 84.7 132.6 92.7 91.0 REMARK 620 N 1 2 3 4 REMARK 800 REMARK 800 SITE @@ -439,18 +440,18 @@ REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 283478 RELATED DB: TARGETDB DBREF 1O1Z A 2 222 UNP Q9X1V6 Q9X1V6_THEMA 2 222 -SEQADV 1O1Z GLY A -10 UNP Q9X1V6 LEADER SEQUENCE -SEQADV 1O1Z SER A -9 UNP Q9X1V6 LEADER SEQUENCE -SEQADV 1O1Z ASP A -8 UNP Q9X1V6 LEADER SEQUENCE -SEQADV 1O1Z LYS A -7 UNP Q9X1V6 LEADER SEQUENCE -SEQADV 1O1Z ILE A -6 UNP Q9X1V6 LEADER SEQUENCE -SEQADV 1O1Z HIS A -5 UNP Q9X1V6 LEADER SEQUENCE -SEQADV 1O1Z HIS A -4 UNP Q9X1V6 LEADER SEQUENCE -SEQADV 1O1Z HIS A -3 UNP Q9X1V6 LEADER SEQUENCE -SEQADV 1O1Z HIS A -2 UNP Q9X1V6 LEADER SEQUENCE -SEQADV 1O1Z HIS A -1 UNP Q9X1V6 LEADER SEQUENCE -SEQADV 1O1Z HIS A 0 UNP Q9X1V6 LEADER SEQUENCE -SEQADV 1O1Z VAL A 1 UNP Q9X1V6 LEADER SEQUENCE +SEQADV 1O1Z GLY A -10 UNP Q9X1V6 EXPRESSION TAG +SEQADV 1O1Z SER A -9 UNP Q9X1V6 EXPRESSION TAG +SEQADV 1O1Z ASP A -8 UNP Q9X1V6 EXPRESSION TAG +SEQADV 1O1Z LYS A -7 UNP Q9X1V6 EXPRESSION TAG +SEQADV 1O1Z ILE A -6 UNP Q9X1V6 EXPRESSION TAG +SEQADV 1O1Z HIS A -5 UNP Q9X1V6 EXPRESSION TAG +SEQADV 1O1Z HIS A -4 UNP Q9X1V6 EXPRESSION TAG +SEQADV 1O1Z HIS A -3 UNP Q9X1V6 EXPRESSION TAG +SEQADV 1O1Z HIS A -2 UNP Q9X1V6 EXPRESSION TAG +SEQADV 1O1Z HIS A -1 UNP Q9X1V6 EXPRESSION TAG +SEQADV 1O1Z HIS A 0 UNP Q9X1V6 EXPRESSION TAG +SEQADV 1O1Z VAL A 1 UNP Q9X1V6 EXPRESSION TAG SEQRES 1 A 234 MET GLY SER ASP LYS ILE HIS HIS HIS HIS HIS HIS VAL SEQRES 2 A 234 ILE VAL LEU GLY HIS ARG GLY TYR SER ALA LYS TYR LEU SEQRES 3 A 234 GLU ASN THR LEU GLU ALA PHE MET LYS ALA ILE GLU ALA @@ -499,11 +500,11 @@ SHEET 9 A10 ILE A 93 ILE A 98 1 O ILE A 94 N ILE A 118 SHEET 10 A10 GLY A 31 LEU A 38 1 O VAL A 32 N ASN A 95 SHEET 1 B 2 ASP A 51 LEU A 52 0 SHEET 2 B 2 LEU A 58 LYS A 61 -1 N LEU A 58 O LEU A 52 -LINK NA NA A 602 O ARG A 114 1555 1555 2.22 -LINK NA NA A 602 O SER A 111 1555 1555 2.37 -LINK NA NA A 602 O HOH A 656 1555 1555 2.38 -LINK NA NA A 602 OD2 ASP A 125 1555 3545 2.31 +LINK O SER A 111 NA NA A 602 1555 1555 2.37 +LINK O ARG A 114 NA NA A 602 1555 1555 2.22 +LINK OD2 ASP A 125 NA NA A 602 3545 1555 2.31 LINK NA NA A 602 O HOH A 655 1555 3545 2.43 +LINK NA NA A 602 O HOH A 656 1555 1555 2.38 CISPEP 1 TRP A 192 THR A 193 0 -23.47 SITE 1 AC1 6 SER A 111 LYS A 112 ARG A 114 ASP A 125 SITE 2 AC1 6 HOH A 655 HOH A 656 diff --git a/tests/structure/data/2axd.bcif b/tests/structure/data/2axd.bcif new file mode 100644 index 000000000..39caae224 Binary files /dev/null and b/tests/structure/data/2axd.bcif differ diff --git a/tests/structure/data/2d0f.bcif b/tests/structure/data/2d0f.bcif new file mode 100644 index 000000000..8a5176fc5 Binary files /dev/null and b/tests/structure/data/2d0f.bcif differ diff --git a/tests/structure/data/3o5r.bcif b/tests/structure/data/3o5r.bcif new file mode 100644 index 000000000..21b435b3b Binary files /dev/null and b/tests/structure/data/3o5r.bcif differ diff --git a/tests/structure/data/3o5r.cif b/tests/structure/data/3o5r.cif index faefbad40..dd23ea319 100644 --- a/tests/structure/data/3o5r.cif +++ b/tests/structure/data/3o5r.cif @@ -3,15 +3,17 @@ data_3O5R _entry.id 3O5R # _audit_conform.dict_name mmcif_pdbx.dic -_audit_conform.dict_version 5.281 +_audit_conform.dict_version 5.379 _audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic # loop_ _database_2.database_id _database_2.database_code -PDB 3O5R -RCSB RCSB060699 -WWPDB D_1000060699 +_database_2.pdbx_database_accession +_database_2.pdbx_DOI +PDB 3O5R pdb_00003o5r 10.2210/pdb3o5r/pdb +RCSB RCSB060699 ? ? +WWPDB D_1000060699 ? ? # loop_ _pdbx_database_related.db_name @@ -42,6 +44,8 @@ _pdbx_database_status.status_code_mr ? _pdbx_database_status.SG_entry ? _pdbx_database_status.status_code_cs ? _pdbx_database_status.pdb_format_compatible Y +_pdbx_database_status.status_code_nmr_data ? +_pdbx_database_status.methods_development_category ? # loop_ _audit_author.name @@ -70,10 +74,11 @@ loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal -primary 'Bracher, A.' 1 -primary 'Kozany, C.' 2 -primary 'Thost, A.K.' 3 -primary 'Hausch, F.' 4 +_citation_author.identifier_ORCID +primary 'Bracher, A.' 1 ? +primary 'Kozany, C.' 2 ? +primary 'Thost, A.K.' 3 ? +primary 'Hausch, F.' 4 ? # _cell.entry_id 3O5R _cell.length_a 42.051 @@ -358,9 +363,9 @@ _struct_ref_seq_dif.pdbx_seq_db_seq_num _struct_ref_seq_dif.details _struct_ref_seq_dif.pdbx_auth_seq_num _struct_ref_seq_dif.pdbx_ordinal -1 3O5R GLY A 1 ? UNP Q13451 ? ? 'EXPRESSION TAG' 13 1 -1 3O5R ALA A 2 ? UNP Q13451 ? ? 'EXPRESSION TAG' 14 2 -1 3O5R PRO A 3 ? UNP Q13451 ? ? 'EXPRESSION TAG' 15 3 +1 3O5R GLY A 1 ? UNP Q13451 ? ? 'expression tag' 13 1 +1 3O5R ALA A 2 ? UNP Q13451 ? ? 'expression tag' 14 2 +1 3O5R PRO A 3 ? UNP Q13451 ? ? 'expression tag' 15 3 1 3O5R THR A 7 ? UNP Q13451 ALA 19 'SEE REMARK 999' 19 4 # loop_ @@ -611,7 +616,6 @@ _pdbx_refine.free_R_val_test_set_ct_4sig_cutoff ? # _struct.entry_id 3O5R _struct.title 'Complex of Fk506 with the Fk1 domain mutant A19T of FKBP51' -_struct.pdbx_descriptor 'Peptidyl-prolyl cis-trans isomerase FKBP5 (E.C.5.2.1.8)' _struct.pdbx_model_details ? _struct.pdbx_CASP_flag ? _struct.pdbx_model_type_details ? @@ -772,9 +776,9 @@ B 5 6 N VAL A 41 ? N VAL A 53 O PHE A 67 ? O PHE A 79 # _struct_site.id AC1 _struct_site.pdbx_evidence_code Software -_struct_site.pdbx_auth_asym_id ? -_struct_site.pdbx_auth_comp_id ? -_struct_site.pdbx_auth_seq_id ? +_struct_site.pdbx_auth_asym_id A +_struct_site.pdbx_auth_comp_id FK5 +_struct_site.pdbx_auth_seq_id 1001 _struct_site.pdbx_auth_ins_code ? _struct_site.pdbx_num_residues 22 _struct_site.details 'BINDING SITE FOR RESIDUE FK5 A 1001' @@ -3977,157 +3981,6 @@ A 1 126 LYS 126 138 138 LYS LYS A . n A 1 127 GLY 127 139 139 GLY GLY A . n A 1 128 GLU 128 140 140 GLU GLU A . n # -_pdbx_struct_assembly.id 1 -_pdbx_struct_assembly.details author_and_software_defined_assembly -_pdbx_struct_assembly.method_details PISA -_pdbx_struct_assembly.oligomeric_details monomeric -_pdbx_struct_assembly.oligomeric_count 1 -# -_pdbx_struct_assembly_gen.assembly_id 1 -_pdbx_struct_assembly_gen.oper_expression 1 -_pdbx_struct_assembly_gen.asym_id_list A,B,C -# -_pdbx_struct_oper_list.id 1 -_pdbx_struct_oper_list.type 'identity operation' -_pdbx_struct_oper_list.name 1_555 -_pdbx_struct_oper_list.symmetry_operation x,y,z -_pdbx_struct_oper_list.matrix[1][1] 1.0000000000 -_pdbx_struct_oper_list.matrix[1][2] 0.0000000000 -_pdbx_struct_oper_list.matrix[1][3] 0.0000000000 -_pdbx_struct_oper_list.vector[1] 0.0000000000 -_pdbx_struct_oper_list.matrix[2][1] 0.0000000000 -_pdbx_struct_oper_list.matrix[2][2] 1.0000000000 -_pdbx_struct_oper_list.matrix[2][3] 0.0000000000 -_pdbx_struct_oper_list.vector[2] 0.0000000000 -_pdbx_struct_oper_list.matrix[3][1] 0.0000000000 -_pdbx_struct_oper_list.matrix[3][2] 0.0000000000 -_pdbx_struct_oper_list.matrix[3][3] 1.0000000000 -_pdbx_struct_oper_list.vector[3] 0.0000000000 -# -loop_ -_pdbx_audit_revision_history.ordinal -_pdbx_audit_revision_history.data_content_type -_pdbx_audit_revision_history.major_revision -_pdbx_audit_revision_history.minor_revision -_pdbx_audit_revision_history.revision_date -1 'Structure model' 1 0 2011-06-01 -2 'Structure model' 1 1 2011-07-13 -3 'Structure model' 1 2 2012-03-28 -# -_pdbx_audit_revision_details.ordinal 1 -_pdbx_audit_revision_details.revision_ordinal 1 -_pdbx_audit_revision_details.data_content_type 'Structure model' -_pdbx_audit_revision_details.provider repository -_pdbx_audit_revision_details.type 'Initial release' -_pdbx_audit_revision_details.description ? -# -loop_ -_pdbx_audit_revision_group.ordinal -_pdbx_audit_revision_group.revision_ordinal -_pdbx_audit_revision_group.data_content_type -_pdbx_audit_revision_group.group -1 2 'Structure model' 'Version format compliance' -2 3 'Structure model' 'Database references' -# -loop_ -_software.pdbx_ordinal -_software.name -_software.version -_software.date -_software.type -_software.contact_author -_software.contact_author_email -_software.classification -_software.location -_software.language -_software.citation_id -1 MOSFLM . ? package 'Andrew G.W. Leslie' andrew@mrc-lmb.cam.ac.uk 'data reduction' -http://www.mrc-lmb.cam.ac.uk/harry/mosflm/ ? ? -2 SCALA 3.2.5 5/04/2004 other 'Phil R. Evans' pre@mrc-lmb.cam.ac.uk 'data scaling' -http://www.ccp4.ac.uk/dist/html/scala.html Fortran_77 ? -3 SHELX . ? package 'George M. Sheldrick' gsheldr@shelx.uni-ac.gwdg.de refinement -http://shelx.uni-ac.gwdg.de/SHELX/ Fortran_77 ? -4 PDB_EXTRACT 3.10 'June 10, 2010' package PDB deposit@deposit.rcsb.org 'data extraction' -http://sw-tools.pdb.org/apps/PDB_EXTRACT/ C++ ? -5 SHELXL-97 . ? ? ? ? refinement ? ? ? -# -_pdbx_entry_details.entry_id 3O5R -_pdbx_entry_details.nonpolymer_details ? -_pdbx_entry_details.sequence_details 'AUTHORS STATE THAT A19T IS A MUTATION, BUT NOT A NATURALLY OCCURRING ALLELE.' -_pdbx_entry_details.compound_details ? -_pdbx_entry_details.source_details ? -# -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 31 ? ? CZ A ARG 31 ? ? NH1 A ARG 31 ? ? 129.20 120.30 8.90 0.50 N -2 1 NE A ARG 31 ? ? CZ A ARG 31 ? ? NH2 A ARG 31 ? ? 115.07 120.30 -5.23 0.50 N -3 1 CG A MET 48 ? B SD A MET 48 ? B CE A MET 48 ? B 112.09 100.20 11.89 1.60 N -4 1 CA A LYS 65 ? ? CB A LYS 65 ? ? CG A LYS 65 ? ? 127.58 113.40 14.18 2.20 N -# -loop_ -_pdbx_validate_torsion.id -_pdbx_validate_torsion.PDB_model_num -_pdbx_validate_torsion.auth_comp_id -_pdbx_validate_torsion.auth_asym_id -_pdbx_validate_torsion.auth_seq_id -_pdbx_validate_torsion.PDB_ins_code -_pdbx_validate_torsion.label_alt_id -_pdbx_validate_torsion.phi -_pdbx_validate_torsion.psi -1 1 LYS A 29 ? A 72.93 36.60 -2 1 ALA A 112 ? ? -138.88 -119.45 -# -loop_ -_pdbx_unobs_or_zero_occ_atoms.id -_pdbx_unobs_or_zero_occ_atoms.PDB_model_num -_pdbx_unobs_or_zero_occ_atoms.polymer_flag -_pdbx_unobs_or_zero_occ_atoms.occupancy_flag -_pdbx_unobs_or_zero_occ_atoms.auth_asym_id -_pdbx_unobs_or_zero_occ_atoms.auth_comp_id -_pdbx_unobs_or_zero_occ_atoms.auth_seq_id -_pdbx_unobs_or_zero_occ_atoms.PDB_ins_code -_pdbx_unobs_or_zero_occ_atoms.auth_atom_id -_pdbx_unobs_or_zero_occ_atoms.label_alt_id -_pdbx_unobs_or_zero_occ_atoms.label_asym_id -_pdbx_unobs_or_zero_occ_atoms.label_comp_id -_pdbx_unobs_or_zero_occ_atoms.label_seq_id -_pdbx_unobs_or_zero_occ_atoms.label_atom_id -1 1 Y 1 A GLU 140 ? CG ? A GLU 128 CG -2 1 Y 1 A GLU 140 ? CD ? A GLU 128 CD -3 1 Y 1 A GLU 140 ? OE1 ? A GLU 128 OE1 -4 1 Y 1 A GLU 140 ? OE2 ? A GLU 128 OE2 -# -loop_ -_pdbx_entity_nonpoly.entity_id -_pdbx_entity_nonpoly.name -_pdbx_entity_nonpoly.comp_id -2 '8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN' FK5 -3 water HOH -# loop_ _pdbx_nonpoly_scheme.asym_id _pdbx_nonpoly_scheme.entity_id @@ -4428,3 +4281,1229 @@ C 3 HOH 285 413 413 HOH HOH A . C 3 HOH 286 414 414 HOH HOH A . C 3 HOH 287 415 415 HOH HOH A . # +_pdbx_struct_assembly.id 1 +_pdbx_struct_assembly.details author_and_software_defined_assembly +_pdbx_struct_assembly.method_details PISA +_pdbx_struct_assembly.oligomeric_details monomeric +_pdbx_struct_assembly.oligomeric_count 1 +# +_pdbx_struct_assembly_gen.assembly_id 1 +_pdbx_struct_assembly_gen.oper_expression 1 +_pdbx_struct_assembly_gen.asym_id_list A,B,C +# +_pdbx_struct_oper_list.id 1 +_pdbx_struct_oper_list.type 'identity operation' +_pdbx_struct_oper_list.name 1_555 +_pdbx_struct_oper_list.symmetry_operation x,y,z +_pdbx_struct_oper_list.matrix[1][1] 1.0000000000 +_pdbx_struct_oper_list.matrix[1][2] 0.0000000000 +_pdbx_struct_oper_list.matrix[1][3] 0.0000000000 +_pdbx_struct_oper_list.vector[1] 0.0000000000 +_pdbx_struct_oper_list.matrix[2][1] 0.0000000000 +_pdbx_struct_oper_list.matrix[2][2] 1.0000000000 +_pdbx_struct_oper_list.matrix[2][3] 0.0000000000 +_pdbx_struct_oper_list.vector[2] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][1] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][2] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][3] 1.0000000000 +_pdbx_struct_oper_list.vector[3] 0.0000000000 +# +loop_ +_pdbx_audit_revision_history.ordinal +_pdbx_audit_revision_history.data_content_type +_pdbx_audit_revision_history.major_revision +_pdbx_audit_revision_history.minor_revision +_pdbx_audit_revision_history.revision_date +1 'Structure model' 1 0 2011-06-01 +2 'Structure model' 1 1 2011-07-13 +3 'Structure model' 1 2 2012-03-28 +4 'Structure model' 1 3 2023-09-06 +# +_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' 'Database references' +3 4 'Structure model' 'Data collection' +4 4 'Structure model' 'Database references' +5 4 'Structure model' 'Derived calculations' +6 4 'Structure model' 'Refinement description' +# +loop_ +_pdbx_audit_revision_category.ordinal +_pdbx_audit_revision_category.revision_ordinal +_pdbx_audit_revision_category.data_content_type +_pdbx_audit_revision_category.category +1 4 'Structure model' chem_comp_atom +2 4 'Structure model' chem_comp_bond +3 4 'Structure model' database_2 +4 4 'Structure model' pdbx_initial_refinement_model +5 4 'Structure model' struct_ref_seq_dif +6 4 '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' '_database_2.pdbx_DOI' +2 4 'Structure model' '_database_2.pdbx_database_accession' +3 4 'Structure model' '_struct_ref_seq_dif.details' +4 4 'Structure model' '_struct_site.pdbx_auth_asym_id' +5 4 'Structure model' '_struct_site.pdbx_auth_comp_id' +6 4 'Structure model' '_struct_site.pdbx_auth_seq_id' +# +loop_ +_software.pdbx_ordinal +_software.name +_software.version +_software.date +_software.type +_software.contact_author +_software.contact_author_email +_software.classification +_software.location +_software.language +_software.citation_id +1 MOSFLM . ? package 'Andrew G.W. Leslie' andrew@mrc-lmb.cam.ac.uk 'data reduction' +http://www.mrc-lmb.cam.ac.uk/harry/mosflm/ ? ? +2 SCALA 3.2.5 5/04/2004 other 'Phil R. Evans' pre@mrc-lmb.cam.ac.uk 'data scaling' +http://www.ccp4.ac.uk/dist/html/scala.html Fortran_77 ? +3 SHELX . ? package 'George M. Sheldrick' gsheldr@shelx.uni-ac.gwdg.de refinement +http://shelx.uni-ac.gwdg.de/SHELX/ Fortran_77 ? +4 PDB_EXTRACT 3.10 'June 10, 2010' package PDB deposit@deposit.rcsb.org 'data extraction' +http://sw-tools.pdb.org/apps/PDB_EXTRACT/ C++ ? +5 SHELXL-97 . ? ? ? ? refinement ? ? ? +# +_pdbx_entry_details.entry_id 3O5R +_pdbx_entry_details.nonpolymer_details ? +_pdbx_entry_details.sequence_details 'AUTHORS STATE THAT A19T IS A MUTATION, BUT NOT A NATURALLY OCCURRING ALLELE.' +_pdbx_entry_details.compound_details ? +_pdbx_entry_details.source_details ? +_pdbx_entry_details.has_ligand_of_interest ? +# +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 31 ? ? CZ A ARG 31 ? ? NH1 A ARG 31 ? ? 129.20 120.30 8.90 0.50 N +2 1 NE A ARG 31 ? ? CZ A ARG 31 ? ? NH2 A ARG 31 ? ? 115.07 120.30 -5.23 0.50 N +3 1 CG A MET 48 ? B SD A MET 48 ? B CE A MET 48 ? B 112.09 100.20 11.89 1.60 N +4 1 CA A LYS 65 ? ? CB A LYS 65 ? ? CG A LYS 65 ? ? 127.58 113.40 14.18 2.20 N +# +loop_ +_pdbx_validate_torsion.id +_pdbx_validate_torsion.PDB_model_num +_pdbx_validate_torsion.auth_comp_id +_pdbx_validate_torsion.auth_asym_id +_pdbx_validate_torsion.auth_seq_id +_pdbx_validate_torsion.PDB_ins_code +_pdbx_validate_torsion.label_alt_id +_pdbx_validate_torsion.phi +_pdbx_validate_torsion.psi +1 1 LYS A 29 ? A 72.93 36.60 +2 1 ALA A 112 ? ? -138.88 -119.45 +# +loop_ +_pdbx_unobs_or_zero_occ_atoms.id +_pdbx_unobs_or_zero_occ_atoms.PDB_model_num +_pdbx_unobs_or_zero_occ_atoms.polymer_flag +_pdbx_unobs_or_zero_occ_atoms.occupancy_flag +_pdbx_unobs_or_zero_occ_atoms.auth_asym_id +_pdbx_unobs_or_zero_occ_atoms.auth_comp_id +_pdbx_unobs_or_zero_occ_atoms.auth_seq_id +_pdbx_unobs_or_zero_occ_atoms.PDB_ins_code +_pdbx_unobs_or_zero_occ_atoms.auth_atom_id +_pdbx_unobs_or_zero_occ_atoms.label_alt_id +_pdbx_unobs_or_zero_occ_atoms.label_asym_id +_pdbx_unobs_or_zero_occ_atoms.label_comp_id +_pdbx_unobs_or_zero_occ_atoms.label_seq_id +_pdbx_unobs_or_zero_occ_atoms.label_atom_id +1 1 Y 1 A GLU 140 ? CG ? A GLU 128 CG +2 1 Y 1 A GLU 140 ? CD ? A GLU 128 CD +3 1 Y 1 A GLU 140 ? OE1 ? A GLU 128 OE1 +4 1 Y 1 A GLU 140 ? OE2 ? A GLU 128 OE2 +# +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_ordinal +ALA N N N N 1 +ALA CA C N S 2 +ALA C C N N 3 +ALA O O N N 4 +ALA CB C N N 5 +ALA OXT O N N 6 +ALA H H N N 7 +ALA H2 H N N 8 +ALA HA H N N 9 +ALA HB1 H N N 10 +ALA HB2 H N N 11 +ALA HB3 H N N 12 +ALA HXT H N N 13 +ARG N N N N 14 +ARG CA C N S 15 +ARG C C N N 16 +ARG O O N N 17 +ARG CB C N N 18 +ARG CG C N N 19 +ARG CD C N N 20 +ARG NE N N N 21 +ARG CZ C N N 22 +ARG NH1 N N N 23 +ARG NH2 N N N 24 +ARG OXT O N N 25 +ARG H H N N 26 +ARG H2 H N N 27 +ARG HA H N N 28 +ARG HB2 H N N 29 +ARG HB3 H N N 30 +ARG HG2 H N N 31 +ARG HG3 H N N 32 +ARG HD2 H N N 33 +ARG HD3 H N N 34 +ARG HE H N N 35 +ARG HH11 H N N 36 +ARG HH12 H N N 37 +ARG HH21 H N N 38 +ARG HH22 H N N 39 +ARG HXT H N N 40 +ASN N N N N 41 +ASN CA C N S 42 +ASN C C N N 43 +ASN O O N N 44 +ASN CB C N N 45 +ASN CG C N N 46 +ASN OD1 O N N 47 +ASN ND2 N N N 48 +ASN OXT O N N 49 +ASN H H N N 50 +ASN H2 H N N 51 +ASN HA H N N 52 +ASN HB2 H N N 53 +ASN HB3 H N N 54 +ASN HD21 H N N 55 +ASN HD22 H N N 56 +ASN HXT H N N 57 +ASP N N N N 58 +ASP CA C N S 59 +ASP C C N N 60 +ASP O O N N 61 +ASP CB C N N 62 +ASP CG C N N 63 +ASP OD1 O N N 64 +ASP OD2 O N N 65 +ASP OXT O N N 66 +ASP H H N N 67 +ASP H2 H N N 68 +ASP HA H N N 69 +ASP HB2 H N N 70 +ASP HB3 H N N 71 +ASP HD2 H N N 72 +ASP HXT H N N 73 +CYS N N N N 74 +CYS CA C N R 75 +CYS C C N N 76 +CYS O O N N 77 +CYS CB C N N 78 +CYS SG S N N 79 +CYS OXT O N N 80 +CYS H H N N 81 +CYS H2 H N N 82 +CYS HA H N N 83 +CYS HB2 H N N 84 +CYS HB3 H N N 85 +CYS HG H N N 86 +CYS HXT H N N 87 +FK5 C1 C N N 88 +FK5 C2 C N S 89 +FK5 C3 C N N 90 +FK5 C4 C N N 91 +FK5 C5 C N N 92 +FK5 C6 C N N 93 +FK5 C8 C N N 94 +FK5 C9 C N N 95 +FK5 C10 C N R 96 +FK5 C11 C N R 97 +FK5 C12 C N N 98 +FK5 C13 C N S 99 +FK5 C14 C N R 100 +FK5 C15 C N S 101 +FK5 C16 C N N 102 +FK5 C17 C N S 103 +FK5 C18 C N N 104 +FK5 C19 C N N 105 +FK5 C20 C N N 106 +FK5 C21 C N R 107 +FK5 C22 C N N 108 +FK5 C23 C N N 109 +FK5 C24 C N S 110 +FK5 C25 C N R 111 +FK5 C26 C N S 112 +FK5 C27 C N N 113 +FK5 C28 C N N 114 +FK5 C29 C N R 115 +FK5 C30 C N N 116 +FK5 C31 C N R 117 +FK5 C32 C N R 118 +FK5 C33 C N N 119 +FK5 C34 C N N 120 +FK5 C35 C N N 121 +FK5 C36 C N N 122 +FK5 C37 C N N 123 +FK5 C38 C N N 124 +FK5 C39 C N N 125 +FK5 C40 C N N 126 +FK5 C41 C N N 127 +FK5 C42 C N N 128 +FK5 C43 C N N 129 +FK5 C44 C N N 130 +FK5 C45 C N N 131 +FK5 N7 N N N 132 +FK5 O1 O N N 133 +FK5 O2 O N N 134 +FK5 O3 O N N 135 +FK5 O4 O N N 136 +FK5 O5 O N N 137 +FK5 O6 O N N 138 +FK5 O7 O N N 139 +FK5 O8 O N N 140 +FK5 O9 O N N 141 +FK5 O10 O N N 142 +FK5 O11 O N N 143 +FK5 O12 O N N 144 +FK5 H2 H N N 145 +FK5 H31A H N N 146 +FK5 H32A H N N 147 +FK5 H41 H N N 148 +FK5 H42 H N N 149 +FK5 H51 H N N 150 +FK5 H52 H N N 151 +FK5 H61 H N N 152 +FK5 H62 H N N 153 +FK5 H11 H N N 154 +FK5 H121 H N N 155 +FK5 H122 H N N 156 +FK5 H13 H N N 157 +FK5 H14 H N N 158 +FK5 H15 H N N 159 +FK5 H161 H N N 160 +FK5 H162 H N N 161 +FK5 H17 H N N 162 +FK5 H181 H N N 163 +FK5 H182 H N N 164 +FK5 H20 H N N 165 +FK5 H21 H N N 166 +FK5 H231 H N N 167 +FK5 H232 H N N 168 +FK5 H24 H N N 169 +FK5 H25 H N N 170 +FK5 H26 H N N 171 +FK5 H28 H N N 172 +FK5 H29 H N N 173 +FK5 H301 H N N 174 +FK5 H302 H N N 175 +FK5 H31 H N N 176 +FK5 H32 H N N 177 +FK5 H331 H N N 178 +FK5 H332 H N N 179 +FK5 H341 H N N 180 +FK5 H342 H N N 181 +FK5 H351 H N N 182 +FK5 H352 H N N 183 +FK5 H353 H N N 184 +FK5 H361 H N N 185 +FK5 H362 H N N 186 +FK5 H363 H N N 187 +FK5 H371 H N N 188 +FK5 H372 H N N 189 +FK5 H373 H N N 190 +FK5 H381 H N N 191 +FK5 H382 H N N 192 +FK5 H39 H N N 193 +FK5 H401 H N N 194 +FK5 H402 H N N 195 +FK5 H411 H N N 196 +FK5 H412 H N N 197 +FK5 H413 H N N 198 +FK5 H421 H N N 199 +FK5 H422 H N N 200 +FK5 H423 H N N 201 +FK5 H431 H N N 202 +FK5 H432 H N N 203 +FK5 H433 H N N 204 +FK5 H441 H N N 205 +FK5 H442 H N N 206 +FK5 H443 H N N 207 +FK5 H451 H N N 208 +FK5 H452 H N N 209 +FK5 H453 H N N 210 +FK5 HO6 H N N 211 +FK5 HO10 H N N 212 +FK5 HO12 H N N 213 +GLN N N N N 214 +GLN CA C N S 215 +GLN C C N N 216 +GLN O O N N 217 +GLN CB C N N 218 +GLN CG C N N 219 +GLN CD C N N 220 +GLN OE1 O N N 221 +GLN NE2 N N N 222 +GLN OXT O N N 223 +GLN H H N N 224 +GLN H2 H N N 225 +GLN HA H N N 226 +GLN HB2 H N N 227 +GLN HB3 H N N 228 +GLN HG2 H N N 229 +GLN HG3 H N N 230 +GLN HE21 H N N 231 +GLN HE22 H N N 232 +GLN HXT H N N 233 +GLU N N N N 234 +GLU CA C N S 235 +GLU C C N N 236 +GLU O O N N 237 +GLU CB C N N 238 +GLU CG C N N 239 +GLU CD C N N 240 +GLU OE1 O N N 241 +GLU OE2 O N N 242 +GLU OXT O N N 243 +GLU H H N N 244 +GLU H2 H N N 245 +GLU HA H N N 246 +GLU HB2 H N N 247 +GLU HB3 H N N 248 +GLU HG2 H N N 249 +GLU HG3 H N N 250 +GLU HE2 H N N 251 +GLU HXT H N N 252 +GLY N N N N 253 +GLY CA C N N 254 +GLY C C N N 255 +GLY O O N N 256 +GLY OXT O N N 257 +GLY H H N N 258 +GLY H2 H N N 259 +GLY HA2 H N N 260 +GLY HA3 H N N 261 +GLY HXT H N N 262 +HIS N N N N 263 +HIS CA C N S 264 +HIS C C N N 265 +HIS O O N N 266 +HIS CB C N N 267 +HIS CG C Y N 268 +HIS ND1 N Y N 269 +HIS CD2 C Y N 270 +HIS CE1 C Y N 271 +HIS NE2 N Y N 272 +HIS OXT O N N 273 +HIS H H N N 274 +HIS H2 H N N 275 +HIS HA H N N 276 +HIS HB2 H N N 277 +HIS HB3 H N N 278 +HIS HD1 H N N 279 +HIS HD2 H N N 280 +HIS HE1 H N N 281 +HIS HE2 H N N 282 +HIS HXT H N N 283 +HOH O O N N 284 +HOH H1 H N N 285 +HOH H2 H N N 286 +ILE N N N N 287 +ILE CA C N S 288 +ILE C C N N 289 +ILE O O N N 290 +ILE CB C N S 291 +ILE CG1 C N N 292 +ILE CG2 C N N 293 +ILE CD1 C N N 294 +ILE OXT O N N 295 +ILE H H N N 296 +ILE H2 H N N 297 +ILE HA H N N 298 +ILE HB H N N 299 +ILE HG12 H N N 300 +ILE HG13 H N N 301 +ILE HG21 H N N 302 +ILE HG22 H N N 303 +ILE HG23 H N N 304 +ILE HD11 H N N 305 +ILE HD12 H N N 306 +ILE HD13 H N N 307 +ILE HXT H N N 308 +LEU N N N N 309 +LEU CA C N S 310 +LEU C C N N 311 +LEU O O N N 312 +LEU CB C N N 313 +LEU CG C N N 314 +LEU CD1 C N N 315 +LEU CD2 C N N 316 +LEU OXT O N N 317 +LEU H H N N 318 +LEU H2 H N N 319 +LEU HA H N N 320 +LEU HB2 H N N 321 +LEU HB3 H N N 322 +LEU HG H N N 323 +LEU HD11 H N N 324 +LEU HD12 H N N 325 +LEU HD13 H N N 326 +LEU HD21 H N N 327 +LEU HD22 H N N 328 +LEU HD23 H N N 329 +LEU HXT H N N 330 +LYS N N N N 331 +LYS CA C N S 332 +LYS C C N N 333 +LYS O O N N 334 +LYS CB C N N 335 +LYS CG C N N 336 +LYS CD C N N 337 +LYS CE C N N 338 +LYS NZ N N N 339 +LYS OXT O N N 340 +LYS H H N N 341 +LYS H2 H N N 342 +LYS HA H N N 343 +LYS HB2 H N N 344 +LYS HB3 H N N 345 +LYS HG2 H N N 346 +LYS HG3 H N N 347 +LYS HD2 H N N 348 +LYS HD3 H N N 349 +LYS HE2 H N N 350 +LYS HE3 H N N 351 +LYS HZ1 H N N 352 +LYS HZ2 H N N 353 +LYS HZ3 H N N 354 +LYS HXT H N N 355 +MET N N N N 356 +MET CA C N S 357 +MET C C N N 358 +MET O O N N 359 +MET CB C N N 360 +MET CG C N N 361 +MET SD S N N 362 +MET CE C N N 363 +MET OXT O N N 364 +MET H H N N 365 +MET H2 H N N 366 +MET HA H N N 367 +MET HB2 H N N 368 +MET HB3 H N N 369 +MET HG2 H N N 370 +MET HG3 H N N 371 +MET HE1 H N N 372 +MET HE2 H N N 373 +MET HE3 H N N 374 +MET HXT H N N 375 +PHE N N N N 376 +PHE CA C N S 377 +PHE C C N N 378 +PHE O O N N 379 +PHE CB C N N 380 +PHE CG C Y N 381 +PHE CD1 C Y N 382 +PHE CD2 C Y N 383 +PHE CE1 C Y N 384 +PHE CE2 C Y N 385 +PHE CZ C Y N 386 +PHE OXT O N N 387 +PHE H H N N 388 +PHE H2 H N N 389 +PHE HA H N N 390 +PHE HB2 H N N 391 +PHE HB3 H N N 392 +PHE HD1 H N N 393 +PHE HD2 H N N 394 +PHE HE1 H N N 395 +PHE HE2 H N N 396 +PHE HZ H N N 397 +PHE HXT H N N 398 +PRO N N N N 399 +PRO CA C N S 400 +PRO C C N N 401 +PRO O O N N 402 +PRO CB C N N 403 +PRO CG C N N 404 +PRO CD C N N 405 +PRO OXT O N N 406 +PRO H H N N 407 +PRO HA H N N 408 +PRO HB2 H N N 409 +PRO HB3 H N N 410 +PRO HG2 H N N 411 +PRO HG3 H N N 412 +PRO HD2 H N N 413 +PRO HD3 H N N 414 +PRO HXT H N N 415 +SER N N N N 416 +SER CA C N S 417 +SER C C N N 418 +SER O O N N 419 +SER CB C N N 420 +SER OG O N N 421 +SER OXT O N N 422 +SER H H N N 423 +SER H2 H N N 424 +SER HA H N N 425 +SER HB2 H N N 426 +SER HB3 H N N 427 +SER HG H N N 428 +SER HXT H N N 429 +THR N N N N 430 +THR CA C N S 431 +THR C C N N 432 +THR O O N N 433 +THR CB C N R 434 +THR OG1 O N N 435 +THR CG2 C N N 436 +THR OXT O N N 437 +THR H H N N 438 +THR H2 H N N 439 +THR HA H N N 440 +THR HB H N N 441 +THR HG1 H N N 442 +THR HG21 H N N 443 +THR HG22 H N N 444 +THR HG23 H N N 445 +THR HXT H N N 446 +TRP N N N N 447 +TRP CA C N S 448 +TRP C C N N 449 +TRP O O N N 450 +TRP CB C N N 451 +TRP CG C Y N 452 +TRP CD1 C Y N 453 +TRP CD2 C Y N 454 +TRP NE1 N Y N 455 +TRP CE2 C Y N 456 +TRP CE3 C Y N 457 +TRP CZ2 C Y N 458 +TRP CZ3 C Y N 459 +TRP CH2 C Y N 460 +TRP OXT O N N 461 +TRP H H N N 462 +TRP H2 H N N 463 +TRP HA H N N 464 +TRP HB2 H N N 465 +TRP HB3 H N N 466 +TRP HD1 H N N 467 +TRP HE1 H N N 468 +TRP HE3 H N N 469 +TRP HZ2 H N N 470 +TRP HZ3 H N N 471 +TRP HH2 H N N 472 +TRP HXT H N N 473 +TYR N N N N 474 +TYR CA C N S 475 +TYR C C N N 476 +TYR O O N N 477 +TYR CB C N N 478 +TYR CG C Y N 479 +TYR CD1 C Y N 480 +TYR CD2 C Y N 481 +TYR CE1 C Y N 482 +TYR CE2 C Y N 483 +TYR CZ C Y N 484 +TYR OH O N N 485 +TYR OXT O N N 486 +TYR H H N N 487 +TYR H2 H N N 488 +TYR HA H N N 489 +TYR HB2 H N N 490 +TYR HB3 H N N 491 +TYR HD1 H N N 492 +TYR HD2 H N N 493 +TYR HE1 H N N 494 +TYR HE2 H N N 495 +TYR HH H N N 496 +TYR HXT H N N 497 +VAL N N N N 498 +VAL CA C N S 499 +VAL C C N N 500 +VAL O O N N 501 +VAL CB C N N 502 +VAL CG1 C N N 503 +VAL CG2 C N N 504 +VAL OXT O N N 505 +VAL H H N N 506 +VAL H2 H N N 507 +VAL HA H N N 508 +VAL HB H N N 509 +VAL HG11 H N N 510 +VAL HG12 H N N 511 +VAL HG13 H N N 512 +VAL HG21 H N N 513 +VAL HG22 H N N 514 +VAL HG23 H N N 515 +VAL HXT H N N 516 +# +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +ALA N CA sing N N 1 +ALA N H sing N N 2 +ALA N H2 sing N N 3 +ALA CA C sing N N 4 +ALA CA CB sing N N 5 +ALA CA HA sing N N 6 +ALA C O doub N N 7 +ALA C OXT sing N N 8 +ALA CB HB1 sing N N 9 +ALA CB HB2 sing N N 10 +ALA CB HB3 sing N N 11 +ALA OXT HXT sing N N 12 +ARG N CA sing N N 13 +ARG N H sing N N 14 +ARG N H2 sing N N 15 +ARG CA C sing N N 16 +ARG CA CB sing N N 17 +ARG CA HA sing N N 18 +ARG C O doub N N 19 +ARG C OXT sing N N 20 +ARG CB CG sing N N 21 +ARG CB HB2 sing N N 22 +ARG CB HB3 sing N N 23 +ARG CG CD sing N N 24 +ARG CG HG2 sing N N 25 +ARG CG HG3 sing N N 26 +ARG CD NE sing N N 27 +ARG CD HD2 sing N N 28 +ARG CD HD3 sing N N 29 +ARG NE CZ sing N N 30 +ARG NE HE sing N N 31 +ARG CZ NH1 sing N N 32 +ARG CZ NH2 doub N N 33 +ARG NH1 HH11 sing N N 34 +ARG NH1 HH12 sing N N 35 +ARG NH2 HH21 sing N N 36 +ARG NH2 HH22 sing N N 37 +ARG OXT HXT sing N N 38 +ASN N CA sing N N 39 +ASN N H sing N N 40 +ASN N H2 sing N N 41 +ASN CA C sing N N 42 +ASN CA CB sing N N 43 +ASN CA HA sing N N 44 +ASN C O doub N N 45 +ASN C OXT sing N N 46 +ASN CB CG sing N N 47 +ASN CB HB2 sing N N 48 +ASN CB HB3 sing N N 49 +ASN CG OD1 doub N N 50 +ASN CG ND2 sing N N 51 +ASN ND2 HD21 sing N N 52 +ASN ND2 HD22 sing N N 53 +ASN OXT HXT sing N N 54 +ASP N CA sing N N 55 +ASP N H sing N N 56 +ASP N H2 sing N N 57 +ASP CA C sing N N 58 +ASP CA CB sing N N 59 +ASP CA HA sing N N 60 +ASP C O doub N N 61 +ASP C OXT sing N N 62 +ASP CB CG sing N N 63 +ASP CB HB2 sing N N 64 +ASP CB HB3 sing N N 65 +ASP CG OD1 doub N N 66 +ASP CG OD2 sing N N 67 +ASP OD2 HD2 sing N N 68 +ASP OXT HXT sing N N 69 +CYS N CA sing N N 70 +CYS N H sing N N 71 +CYS N H2 sing N N 72 +CYS CA C sing N N 73 +CYS CA CB sing N N 74 +CYS CA HA sing N N 75 +CYS C O doub N N 76 +CYS C OXT sing N N 77 +CYS CB SG sing N N 78 +CYS CB HB2 sing N N 79 +CYS CB HB3 sing N N 80 +CYS SG HG sing N N 81 +CYS OXT HXT sing N N 82 +FK5 C1 C2 sing N N 83 +FK5 C1 O1 sing N N 84 +FK5 C1 O2 doub N N 85 +FK5 C2 C3 sing N N 86 +FK5 C2 N7 sing N N 87 +FK5 C2 H2 sing N N 88 +FK5 C3 C4 sing N N 89 +FK5 C3 H31A sing N N 90 +FK5 C3 H32A sing N N 91 +FK5 C4 C5 sing N N 92 +FK5 C4 H41 sing N N 93 +FK5 C4 H42 sing N N 94 +FK5 C5 C6 sing N N 95 +FK5 C5 H51 sing N N 96 +FK5 C5 H52 sing N N 97 +FK5 C6 N7 sing N N 98 +FK5 C6 H61 sing N N 99 +FK5 C6 H62 sing N N 100 +FK5 C8 C9 sing N N 101 +FK5 C8 N7 sing N N 102 +FK5 C8 O3 doub N N 103 +FK5 C9 C10 sing N N 104 +FK5 C9 O4 doub N N 105 +FK5 C10 C11 sing N N 106 +FK5 C10 O5 sing N N 107 +FK5 C10 O6 sing N N 108 +FK5 C11 C12 sing N N 109 +FK5 C11 C35 sing N N 110 +FK5 C11 H11 sing N N 111 +FK5 C12 C13 sing N N 112 +FK5 C12 H121 sing N N 113 +FK5 C12 H122 sing N N 114 +FK5 C13 C14 sing N N 115 +FK5 C13 O7 sing N N 116 +FK5 C13 H13 sing N N 117 +FK5 C14 C15 sing N N 118 +FK5 C14 O5 sing N N 119 +FK5 C14 H14 sing N N 120 +FK5 C15 C16 sing N N 121 +FK5 C15 O8 sing N N 122 +FK5 C15 H15 sing N N 123 +FK5 C16 C17 sing N N 124 +FK5 C16 H161 sing N N 125 +FK5 C16 H162 sing N N 126 +FK5 C17 C18 sing N N 127 +FK5 C17 C36 sing N N 128 +FK5 C17 H17 sing N N 129 +FK5 C18 C19 sing N N 130 +FK5 C18 H181 sing N N 131 +FK5 C18 H182 sing N N 132 +FK5 C19 C20 doub N E 133 +FK5 C19 C37 sing N N 134 +FK5 C20 C21 sing N N 135 +FK5 C20 H20 sing N N 136 +FK5 C21 C22 sing N N 137 +FK5 C21 C38 sing N N 138 +FK5 C21 H21 sing N N 139 +FK5 C22 C23 sing N N 140 +FK5 C22 O9 doub N N 141 +FK5 C23 C24 sing N N 142 +FK5 C23 H231 sing N N 143 +FK5 C23 H232 sing N N 144 +FK5 C24 C25 sing N N 145 +FK5 C24 O10 sing N N 146 +FK5 C24 H24 sing N N 147 +FK5 C25 C26 sing N N 148 +FK5 C25 C41 sing N N 149 +FK5 C25 H25 sing N N 150 +FK5 C26 C27 sing N N 151 +FK5 C26 O1 sing N N 152 +FK5 C26 H26 sing N N 153 +FK5 C27 C28 doub N E 154 +FK5 C27 C42 sing N N 155 +FK5 C28 C29 sing N N 156 +FK5 C28 H28 sing N N 157 +FK5 C29 C30 sing N N 158 +FK5 C29 C34 sing N N 159 +FK5 C29 H29 sing N N 160 +FK5 C30 C31 sing N N 161 +FK5 C30 H301 sing N N 162 +FK5 C30 H302 sing N N 163 +FK5 C31 C32 sing N N 164 +FK5 C31 O11 sing N N 165 +FK5 C31 H31 sing N N 166 +FK5 C32 C33 sing N N 167 +FK5 C32 O12 sing N N 168 +FK5 C32 H32 sing N N 169 +FK5 C33 C34 sing N N 170 +FK5 C33 H331 sing N N 171 +FK5 C33 H332 sing N N 172 +FK5 C34 H341 sing N N 173 +FK5 C34 H342 sing N N 174 +FK5 C35 H351 sing N N 175 +FK5 C35 H352 sing N N 176 +FK5 C35 H353 sing N N 177 +FK5 C36 H361 sing N N 178 +FK5 C36 H362 sing N N 179 +FK5 C36 H363 sing N N 180 +FK5 C37 H371 sing N N 181 +FK5 C37 H372 sing N N 182 +FK5 C37 H373 sing N N 183 +FK5 C38 C39 sing N N 184 +FK5 C38 H381 sing N N 185 +FK5 C38 H382 sing N N 186 +FK5 C39 C40 doub N N 187 +FK5 C39 H39 sing N N 188 +FK5 C40 H401 sing N N 189 +FK5 C40 H402 sing N N 190 +FK5 C41 H411 sing N N 191 +FK5 C41 H412 sing N N 192 +FK5 C41 H413 sing N N 193 +FK5 C42 H421 sing N N 194 +FK5 C42 H422 sing N N 195 +FK5 C42 H423 sing N N 196 +FK5 C43 O7 sing N N 197 +FK5 C43 H431 sing N N 198 +FK5 C43 H432 sing N N 199 +FK5 C43 H433 sing N N 200 +FK5 C44 O8 sing N N 201 +FK5 C44 H441 sing N N 202 +FK5 C44 H442 sing N N 203 +FK5 C44 H443 sing N N 204 +FK5 C45 O11 sing N N 205 +FK5 C45 H451 sing N N 206 +FK5 C45 H452 sing N N 207 +FK5 C45 H453 sing N N 208 +FK5 O6 HO6 sing N N 209 +FK5 O10 HO10 sing N N 210 +FK5 O12 HO12 sing N N 211 +GLN N CA sing N N 212 +GLN N H sing N N 213 +GLN N H2 sing N N 214 +GLN CA C sing N N 215 +GLN CA CB sing N N 216 +GLN CA HA sing N N 217 +GLN C O doub N N 218 +GLN C OXT sing N N 219 +GLN CB CG sing N N 220 +GLN CB HB2 sing N N 221 +GLN CB HB3 sing N N 222 +GLN CG CD sing N N 223 +GLN CG HG2 sing N N 224 +GLN CG HG3 sing N N 225 +GLN CD OE1 doub N N 226 +GLN CD NE2 sing N N 227 +GLN NE2 HE21 sing N N 228 +GLN NE2 HE22 sing N N 229 +GLN OXT HXT sing N N 230 +GLU N CA sing N N 231 +GLU N H sing N N 232 +GLU N H2 sing N N 233 +GLU CA C sing N N 234 +GLU CA CB sing N N 235 +GLU CA HA sing N N 236 +GLU C O doub N N 237 +GLU C OXT sing N N 238 +GLU CB CG sing N N 239 +GLU CB HB2 sing N N 240 +GLU CB HB3 sing N N 241 +GLU CG CD sing N N 242 +GLU CG HG2 sing N N 243 +GLU CG HG3 sing N N 244 +GLU CD OE1 doub N N 245 +GLU CD OE2 sing N N 246 +GLU OE2 HE2 sing N N 247 +GLU OXT HXT sing N N 248 +GLY N CA sing N N 249 +GLY N H sing N N 250 +GLY N H2 sing N N 251 +GLY CA C sing N N 252 +GLY CA HA2 sing N N 253 +GLY CA HA3 sing N N 254 +GLY C O doub N N 255 +GLY C OXT sing N N 256 +GLY OXT HXT sing N N 257 +HIS N CA sing N N 258 +HIS N H sing N N 259 +HIS N H2 sing N N 260 +HIS CA C sing N N 261 +HIS CA CB sing N N 262 +HIS CA HA sing N N 263 +HIS C O doub N N 264 +HIS C OXT sing N N 265 +HIS CB CG sing N N 266 +HIS CB HB2 sing N N 267 +HIS CB HB3 sing N N 268 +HIS CG ND1 sing Y N 269 +HIS CG CD2 doub Y N 270 +HIS ND1 CE1 doub Y N 271 +HIS ND1 HD1 sing N N 272 +HIS CD2 NE2 sing Y N 273 +HIS CD2 HD2 sing N N 274 +HIS CE1 NE2 sing Y N 275 +HIS CE1 HE1 sing N N 276 +HIS NE2 HE2 sing N N 277 +HIS OXT HXT sing N N 278 +HOH O H1 sing N N 279 +HOH O H2 sing N N 280 +ILE N CA sing N N 281 +ILE N H sing N N 282 +ILE N H2 sing N N 283 +ILE CA C sing N N 284 +ILE CA CB sing N N 285 +ILE CA HA sing N N 286 +ILE C O doub N N 287 +ILE C OXT sing N N 288 +ILE CB CG1 sing N N 289 +ILE CB CG2 sing N N 290 +ILE CB HB sing N N 291 +ILE CG1 CD1 sing N N 292 +ILE CG1 HG12 sing N N 293 +ILE CG1 HG13 sing N N 294 +ILE CG2 HG21 sing N N 295 +ILE CG2 HG22 sing N N 296 +ILE CG2 HG23 sing N N 297 +ILE CD1 HD11 sing N N 298 +ILE CD1 HD12 sing N N 299 +ILE CD1 HD13 sing N N 300 +ILE OXT HXT sing N N 301 +LEU N CA sing N N 302 +LEU N H sing N N 303 +LEU N H2 sing N N 304 +LEU CA C sing N N 305 +LEU CA CB sing N N 306 +LEU CA HA sing N N 307 +LEU C O doub N N 308 +LEU C OXT sing N N 309 +LEU CB CG sing N N 310 +LEU CB HB2 sing N N 311 +LEU CB HB3 sing N N 312 +LEU CG CD1 sing N N 313 +LEU CG CD2 sing N N 314 +LEU CG HG sing N N 315 +LEU CD1 HD11 sing N N 316 +LEU CD1 HD12 sing N N 317 +LEU CD1 HD13 sing N N 318 +LEU CD2 HD21 sing N N 319 +LEU CD2 HD22 sing N N 320 +LEU CD2 HD23 sing N N 321 +LEU OXT HXT sing N N 322 +LYS N CA sing N N 323 +LYS N H sing N N 324 +LYS N H2 sing N N 325 +LYS CA C sing N N 326 +LYS CA CB sing N N 327 +LYS CA HA sing N N 328 +LYS C O doub N N 329 +LYS C OXT sing N N 330 +LYS CB CG sing N N 331 +LYS CB HB2 sing N N 332 +LYS CB HB3 sing N N 333 +LYS CG CD sing N N 334 +LYS CG HG2 sing N N 335 +LYS CG HG3 sing N N 336 +LYS CD CE sing N N 337 +LYS CD HD2 sing N N 338 +LYS CD HD3 sing N N 339 +LYS CE NZ sing N N 340 +LYS CE HE2 sing N N 341 +LYS CE HE3 sing N N 342 +LYS NZ HZ1 sing N N 343 +LYS NZ HZ2 sing N N 344 +LYS NZ HZ3 sing N N 345 +LYS OXT HXT sing N N 346 +MET N CA sing N N 347 +MET N H sing N N 348 +MET N H2 sing N N 349 +MET CA C sing N N 350 +MET CA CB sing N N 351 +MET CA HA sing N N 352 +MET C O doub N N 353 +MET C OXT sing N N 354 +MET CB CG sing N N 355 +MET CB HB2 sing N N 356 +MET CB HB3 sing N N 357 +MET CG SD sing N N 358 +MET CG HG2 sing N N 359 +MET CG HG3 sing N N 360 +MET SD CE sing N N 361 +MET CE HE1 sing N N 362 +MET CE HE2 sing N N 363 +MET CE HE3 sing N N 364 +MET OXT HXT sing N N 365 +PHE N CA sing N N 366 +PHE N H sing N N 367 +PHE N H2 sing N N 368 +PHE CA C sing N N 369 +PHE CA CB sing N N 370 +PHE CA HA sing N N 371 +PHE C O doub N N 372 +PHE C OXT sing N N 373 +PHE CB CG sing N N 374 +PHE CB HB2 sing N N 375 +PHE CB HB3 sing N N 376 +PHE CG CD1 doub Y N 377 +PHE CG CD2 sing Y N 378 +PHE CD1 CE1 sing Y N 379 +PHE CD1 HD1 sing N N 380 +PHE CD2 CE2 doub Y N 381 +PHE CD2 HD2 sing N N 382 +PHE CE1 CZ doub Y N 383 +PHE CE1 HE1 sing N N 384 +PHE CE2 CZ sing Y N 385 +PHE CE2 HE2 sing N N 386 +PHE CZ HZ sing N N 387 +PHE OXT HXT sing N N 388 +PRO N CA sing N N 389 +PRO N CD sing N N 390 +PRO N H sing N N 391 +PRO CA C sing N N 392 +PRO CA CB sing N N 393 +PRO CA HA sing N N 394 +PRO C O doub N N 395 +PRO C OXT sing N N 396 +PRO CB CG sing N N 397 +PRO CB HB2 sing N N 398 +PRO CB HB3 sing N N 399 +PRO CG CD sing N N 400 +PRO CG HG2 sing N N 401 +PRO CG HG3 sing N N 402 +PRO CD HD2 sing N N 403 +PRO CD HD3 sing N N 404 +PRO OXT HXT sing N N 405 +SER N CA sing N N 406 +SER N H sing N N 407 +SER N H2 sing N N 408 +SER CA C sing N N 409 +SER CA CB sing N N 410 +SER CA HA sing N N 411 +SER C O doub N N 412 +SER C OXT sing N N 413 +SER CB OG sing N N 414 +SER CB HB2 sing N N 415 +SER CB HB3 sing N N 416 +SER OG HG sing N N 417 +SER OXT HXT sing N N 418 +THR N CA sing N N 419 +THR N H sing N N 420 +THR N H2 sing N N 421 +THR CA C sing N N 422 +THR CA CB sing N N 423 +THR CA HA sing N N 424 +THR C O doub N N 425 +THR C OXT sing N N 426 +THR CB OG1 sing N N 427 +THR CB CG2 sing N N 428 +THR CB HB sing N N 429 +THR OG1 HG1 sing N N 430 +THR CG2 HG21 sing N N 431 +THR CG2 HG22 sing N N 432 +THR CG2 HG23 sing N N 433 +THR OXT HXT sing N N 434 +TRP N CA sing N N 435 +TRP N H sing N N 436 +TRP N H2 sing N N 437 +TRP CA C sing N N 438 +TRP CA CB sing N N 439 +TRP CA HA sing N N 440 +TRP C O doub N N 441 +TRP C OXT sing N N 442 +TRP CB CG sing N N 443 +TRP CB HB2 sing N N 444 +TRP CB HB3 sing N N 445 +TRP CG CD1 doub Y N 446 +TRP CG CD2 sing Y N 447 +TRP CD1 NE1 sing Y N 448 +TRP CD1 HD1 sing N N 449 +TRP CD2 CE2 doub Y N 450 +TRP CD2 CE3 sing Y N 451 +TRP NE1 CE2 sing Y N 452 +TRP NE1 HE1 sing N N 453 +TRP CE2 CZ2 sing Y N 454 +TRP CE3 CZ3 doub Y N 455 +TRP CE3 HE3 sing N N 456 +TRP CZ2 CH2 doub Y N 457 +TRP CZ2 HZ2 sing N N 458 +TRP CZ3 CH2 sing Y N 459 +TRP CZ3 HZ3 sing N N 460 +TRP CH2 HH2 sing N N 461 +TRP OXT HXT sing N N 462 +TYR N CA sing N N 463 +TYR N H sing N N 464 +TYR N H2 sing N N 465 +TYR CA C sing N N 466 +TYR CA CB sing N N 467 +TYR CA HA sing N N 468 +TYR C O doub N N 469 +TYR C OXT sing N N 470 +TYR CB CG sing N N 471 +TYR CB HB2 sing N N 472 +TYR CB HB3 sing N N 473 +TYR CG CD1 doub Y N 474 +TYR CG CD2 sing Y N 475 +TYR CD1 CE1 sing Y N 476 +TYR CD1 HD1 sing N N 477 +TYR CD2 CE2 doub Y N 478 +TYR CD2 HD2 sing N N 479 +TYR CE1 CZ doub Y N 480 +TYR CE1 HE1 sing N N 481 +TYR CE2 CZ sing Y N 482 +TYR CE2 HE2 sing N N 483 +TYR CZ OH sing N N 484 +TYR OH HH sing N N 485 +TYR OXT HXT sing N N 486 +VAL N CA sing N N 487 +VAL N H sing N N 488 +VAL N H2 sing N N 489 +VAL CA C sing N N 490 +VAL CA CB sing N N 491 +VAL CA HA sing N N 492 +VAL C O doub N N 493 +VAL C OXT sing N N 494 +VAL CB CG1 sing N N 495 +VAL CB CG2 sing N N 496 +VAL CB HB sing N N 497 +VAL CG1 HG11 sing N N 498 +VAL CG1 HG12 sing N N 499 +VAL CG1 HG13 sing N N 500 +VAL CG2 HG21 sing N N 501 +VAL CG2 HG22 sing N N 502 +VAL CG2 HG23 sing N N 503 +VAL OXT HXT sing N N 504 +# +loop_ +_pdbx_entity_nonpoly.entity_id +_pdbx_entity_nonpoly.name +_pdbx_entity_nonpoly.comp_id +2 '8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN' FK5 +3 water HOH +# +_pdbx_initial_refinement_model.id 1 +_pdbx_initial_refinement_model.entity_id_list ? +_pdbx_initial_refinement_model.type 'experimental model' +_pdbx_initial_refinement_model.source_name PDB +_pdbx_initial_refinement_model.accession_code 3O5P +_pdbx_initial_refinement_model.details 'PDB entry 3O5P' +# diff --git a/tests/structure/data/3o5r.pdb b/tests/structure/data/3o5r.pdb index 9cdd07fcf..565a845e4 100644 --- a/tests/structure/data/3o5r.pdb +++ b/tests/structure/data/3o5r.pdb @@ -24,6 +24,7 @@ KEYWDS FK-506 BINDING DOMAIN, HSP90 COCHAPERONE, IMMUNOPHILINE, PEPTIDYL- KEYWDS 2 PROLYL ISOMERASE, ISOMERASE EXPDTA X-RAY DIFFRACTION AUTHOR A.BRACHER,C.KOZANY,A.-K.THOST,F.HAUSCH +REVDAT 3 06-SEP-23 3O5R 1 REMARK SEQADV REVDAT 2 28-MAR-12 3O5R 1 JRNL VERSN REVDAT 1 01-JUN-11 3O5R 0 JRNL AUTH A.BRACHER,C.KOZANY,A.K.THOST,F.HAUSCH @@ -37,7 +38,7 @@ REMARK 2 REMARK 2 RESOLUTION. 1.10 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. -REMARK 3 PROGRAM : SHELXL-97 +REMARK 3 PROGRAM : SHELX REMARK 3 AUTHORS : G.M.SHELDRICK REMARK 3 REMARK 3 DATA USED IN REFINEMENT. @@ -100,7 +101,7 @@ REMARK 4 REMARK 4 3O5R COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 06-AUG-10. -REMARK 100 THE RCSB ID CODE IS RCSB060699. +REMARK 100 THE DEPOSITION ID IS D_1000060699. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION @@ -121,7 +122,7 @@ REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 315R REMARK 200 INTENSITY-INTEGRATION SOFTWARE : MOSFLM -REMARK 200 DATA SCALING SOFTWARE : SCALA +REMARK 200 DATA SCALING SOFTWARE : SCALA 3.2.5 REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 53931 REMARK 200 RESOLUTION RANGE HIGH (A) : 0.945 @@ -136,7 +137,7 @@ REMARK 200 R SYM (I) : 0.07900 REMARK 200 FOR THE DATA SET : 14.7000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. -REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 0.94 +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 0.95 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.16 REMARK 200 COMPLETENESS FOR SHELL (%) : 99.8 REMARK 200 DATA REDUNDANCY IN SHELL : 6.60 @@ -235,6 +236,7 @@ REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 ARG A 31 NE - CZ - NH1 ANGL. DEV. = 8.9 DEGREES REMARK 500 ARG A 31 NE - CZ - NH2 ANGL. DEV. = -5.2 DEGREES +REMARK 500 MET A 48 CG - SD - CE ANGL. DEV. = 11.9 DEGREES REMARK 500 LYS A 65 CA - CB - CG ANGL. DEV. = 14.2 DEGREES REMARK 500 REMARK 500 REMARK: NULL @@ -3330,5 +3332,5 @@ CONECT 1170 1137 CONECT 1171 1139 CONECT 1172 1146 1160 CONECT 1173 1147 -MASTER 249 0 1 4 12 0 6 6 1326 1 57 10 +MASTER 250 0 1 4 12 0 6 6 1326 1 57 10 END diff --git a/tests/structure/data/4gxy.bcif b/tests/structure/data/4gxy.bcif new file mode 100644 index 000000000..98ee86246 Binary files /dev/null and b/tests/structure/data/4gxy.bcif differ diff --git a/tests/structure/data/4p5j.bcif b/tests/structure/data/4p5j.bcif new file mode 100644 index 000000000..94b71995c Binary files /dev/null and b/tests/structure/data/4p5j.bcif differ diff --git a/tests/structure/data/4p5j.cif b/tests/structure/data/4p5j.cif index 2f2f2ee32..3ded7577b 100644 --- a/tests/structure/data/4p5j.cif +++ b/tests/structure/data/4p5j.cif @@ -3,14 +3,114 @@ data_4P5J _entry.id 4P5J # _audit_conform.dict_name mmcif_pdbx.dic -_audit_conform.dict_version 5.319 +_audit_conform.dict_version 5.383 _audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic # loop_ _database_2.database_id _database_2.database_code -PDB 4P5J -WWPDB D_1000200737 +_database_2.pdbx_database_accession +_database_2.pdbx_DOI +PDB 4P5J pdb_00004p5j 10.2210/pdb4p5j/pdb +WWPDB D_1000200737 ? ? +# +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 2014-06-04 +2 'Structure model' 1 1 2014-06-25 +3 'Structure model' 1 2 2014-07-30 +4 'Structure model' 1 3 2014-10-01 +5 'Structure model' 1 4 2017-09-06 +6 'Structure model' 1 5 2019-11-20 +7 'Structure model' 1 6 2023-12-27 +# +_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' 'Database references' +2 3 'Structure model' 'Database references' +3 4 'Structure model' 'Database references' +4 5 'Structure model' Advisory +5 5 'Structure model' 'Author supporting evidence' +6 5 'Structure model' 'Database references' +7 5 'Structure model' 'Derived calculations' +8 5 'Structure model' Other +9 5 'Structure model' 'Source and taxonomy' +10 6 'Structure model' 'Author supporting evidence' +11 7 'Structure model' 'Data collection' +12 7 'Structure model' 'Database references' +13 7 'Structure model' 'Derived calculations' +14 7 'Structure model' 'Refinement description' +# +loop_ +_pdbx_audit_revision_category.ordinal +_pdbx_audit_revision_category.revision_ordinal +_pdbx_audit_revision_category.data_content_type +_pdbx_audit_revision_category.category +1 5 'Structure model' citation +2 5 'Structure model' pdbx_audit_support +3 5 'Structure model' pdbx_database_status +4 5 'Structure model' pdbx_entity_src_syn +5 5 'Structure model' pdbx_struct_assembly +6 5 'Structure model' pdbx_struct_conn_angle +7 5 'Structure model' pdbx_struct_oper_list +8 5 'Structure model' pdbx_validate_close_contact +9 6 'Structure model' pdbx_audit_support +10 7 'Structure model' chem_comp_atom +11 7 'Structure model' chem_comp_bond +12 7 'Structure model' database_2 +13 7 'Structure model' pdbx_struct_conn_angle +14 7 'Structure model' refine_hist +15 7 'Structure model' struct_conn +16 7 'Structure model' struct_conn_type +# +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 5 'Structure model' '_citation.journal_id_CSD' +2 5 'Structure model' '_pdbx_audit_support.funding_organization' +3 5 'Structure model' '_pdbx_database_status.pdb_format_compatible' +4 5 'Structure model' '_pdbx_entity_src_syn.pdbx_alt_source_flag' +5 5 'Structure model' '_pdbx_struct_assembly.oligomeric_details' +6 5 'Structure model' '_pdbx_struct_oper_list.symmetry_operation' +7 6 'Structure model' '_pdbx_audit_support.funding_organization' +8 7 'Structure model' '_database_2.pdbx_DOI' +9 7 'Structure model' '_database_2.pdbx_database_accession' +10 7 'Structure model' '_pdbx_struct_conn_angle.ptnr1_auth_seq_id' +11 7 'Structure model' '_pdbx_struct_conn_angle.ptnr3_auth_seq_id' +12 7 'Structure model' '_pdbx_struct_conn_angle.value' +13 7 'Structure model' '_struct_conn.conn_type_id' +14 7 'Structure model' '_struct_conn.id' +15 7 'Structure model' '_struct_conn.pdbx_dist_value' +16 7 'Structure model' '_struct_conn.pdbx_leaving_atom_flag' +17 7 'Structure model' '_struct_conn.ptnr1_auth_comp_id' +18 7 'Structure model' '_struct_conn.ptnr1_auth_seq_id' +19 7 'Structure model' '_struct_conn.ptnr1_label_atom_id' +20 7 'Structure model' '_struct_conn.ptnr1_label_comp_id' +21 7 'Structure model' '_struct_conn.ptnr1_label_seq_id' +22 7 'Structure model' '_struct_conn.ptnr2_auth_comp_id' +23 7 'Structure model' '_struct_conn.ptnr2_auth_seq_id' +24 7 'Structure model' '_struct_conn.ptnr2_label_asym_id' +25 7 'Structure model' '_struct_conn.ptnr2_label_atom_id' +26 7 'Structure model' '_struct_conn.ptnr2_label_comp_id' +27 7 'Structure model' '_struct_conn.ptnr2_label_seq_id' +28 7 'Structure model' '_struct_conn_type.id' # _pdbx_database_status.status_code REL _pdbx_database_status.status_code_sf REL @@ -23,6 +123,7 @@ _pdbx_database_status.process_site RCSB _pdbx_database_status.status_code_cs . _pdbx_database_status.methods_development_category . _pdbx_database_status.pdb_format_compatible Y +_pdbx_database_status.status_code_nmr_data ? # loop_ _audit_author.name @@ -92,22 +193,6 @@ primary 'Kieft, J.S.' 6 ? 2 'Filbin, M.E.' 12 ? 2 'Kieft, J.S.' 13 ? # -_cell.entry_id 4P5J -_cell.length_a 55.270 -_cell.length_b 101.570 -_cell.length_c 111.610 -_cell.angle_alpha 90.00 -_cell.angle_beta 90.00 -_cell.angle_gamma 90.00 -_cell.Z_PDB 8 -_cell.pdbx_unique_axis ? -# -_symmetry.entry_id 4P5J -_symmetry.space_group_name_H-M 'I 2 2 2' -_symmetry.pdbx_full_space_group_name_H-M ? -_symmetry.cell_setting ? -_symmetry.Int_Tables_number 23 -# loop_ _entity.id _entity.type @@ -141,6 +226,15 @@ _entity_poly.pdbx_strand_id A _entity_poly.pdbx_target_identifier ? # loop_ +_pdbx_entity_nonpoly.entity_id +_pdbx_entity_nonpoly.name +_pdbx_entity_nonpoly.comp_id +2 'MAGNESIUM ION' MG +3 'IRIDIUM HEXAMMINE ION' IRI +4 SPERMINE SPM +5 water HOH +# +loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id @@ -242,51 +336,6 @@ _pdbx_entity_src_syn.organism_common_name ? _pdbx_entity_src_syn.ncbi_taxonomy_id 12154 _pdbx_entity_src_syn.details 'RNA was prepared by in vitro transcription with T7 RNA polymerase' # -_struct_ref.id 1 -_struct_ref.db_name GB -_struct_ref.db_code V01418.1 -_struct_ref.pdbx_db_accession 62226 -_struct_ref.entity_id 1 -_struct_ref.pdbx_seq_one_letter_code -;UUAGCUCGCCAGUUAGCGAGGUCUGUCCCCACACGACAGAUAAUCGGGUGCAACUCCCGCCCCUCUUCCGAGGGUCAUCG -GAACCA -; -_struct_ref.pdbx_align_begin 610 -_struct_ref.pdbx_db_isoform ? -# -_struct_ref_seq.align_id 1 -_struct_ref_seq.ref_id 1 -_struct_ref_seq.pdbx_PDB_id_code 4P5J -_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 86 -_struct_ref_seq.pdbx_seq_align_end_ins_code ? -_struct_ref_seq.pdbx_db_accession 62226 -_struct_ref_seq.db_align_beg 610 -_struct_ref_seq.pdbx_db_align_beg_ins_code ? -_struct_ref_seq.db_align_end 695 -_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 84 -# -loop_ -_struct_ref_seq_dif.align_id -_struct_ref_seq_dif.pdbx_pdb_id_code -_struct_ref_seq_dif.mon_id -_struct_ref_seq_dif.pdbx_pdb_strand_id -_struct_ref_seq_dif.seq_num -_struct_ref_seq_dif.pdbx_pdb_ins_code -_struct_ref_seq_dif.pdbx_seq_db_name -_struct_ref_seq_dif.pdbx_seq_db_accession_code -_struct_ref_seq_dif.db_mon_id -_struct_ref_seq_dif.pdbx_seq_db_seq_num -_struct_ref_seq_dif.details -_struct_ref_seq_dif.pdbx_auth_seq_num -_struct_ref_seq_dif.pdbx_ordinal -1 4P5J U A 28 ? GB 62226 C 637 conflict 26 1 -1 4P5J G A 30 ? GB 62226 C 639 conflict 28 2 -# loop_ _chem_comp.id _chem_comp.type @@ -308,45 +357,334 @@ MG non-polymer . 'MAGNESIUM ION' ? 'Mg 2' SPM non-polymer . SPERMINE ? 'C10 H26 N4' 202.340 U 'RNA linking' y "URIDINE-5'-MONOPHOSPHATE" ? 'C9 H13 N2 O9 P' 324.181 # -_exptl.absorpt_coefficient_mu . -_exptl.absorpt_correction_T_max . -_exptl.absorpt_correction_T_min . -_exptl.absorpt_correction_type . -_exptl.absorpt_process_details . -_exptl.entry_id 4P5J -_exptl.crystals_number 1 -_exptl.details . -_exptl.method 'X-RAY DIFFRACTION' -_exptl.method_details . +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 U 1 -1 ? ? ? A . n +A 1 2 U 2 0 ? ? ? A . n +A 1 3 A 3 1 1 A A A . n +A 1 4 G 4 2 2 G G A . n +A 1 5 C 5 3 3 C C A . n +A 1 6 U 6 4 4 U U A . n +A 1 7 C 7 5 5 C C A . n +A 1 8 G 8 6 6 G G A . n +A 1 9 C 9 7 7 C C A . n +A 1 10 C 10 8 8 C C A . n +A 1 11 A 11 9 9 A A A . n +A 1 12 G 12 10 10 G G A . n +A 1 13 U 13 11 11 U U A . n +A 1 14 U 14 12 12 U U A . n +A 1 15 A 15 13 13 A A A . n +A 1 16 G 16 14 14 G G A . n +A 1 17 C 17 15 15 C C A . n +A 1 18 G 18 16 16 G G A . n +A 1 19 A 19 17 17 A A A . n +A 1 20 G 20 18 18 G G A . n +A 1 21 G 21 19 19 G G A . n +A 1 22 U 22 20 20 U U A . n +A 1 23 C 23 21 21 C C A . n +A 1 24 U 24 22 22 U U A . n +A 1 25 G 25 23 23 G G A . n +A 1 26 U 26 24 24 U U A . n +A 1 27 C 27 25 25 C C A . n +A 1 28 U 28 26 26 U U A . n +A 1 29 C 29 27 27 C C A . n +A 1 30 G 30 28 28 G G A . n +A 1 31 A 31 29 29 A A A . n +A 1 32 C 32 30 30 C C A . n +A 1 33 A 33 31 31 A A A . n +A 1 34 C 34 32 32 C C A . n +A 1 35 G 35 33 33 G G A . n +A 1 36 A 36 34 34 A A A . n +A 1 37 C 37 35 35 C C A . n +A 1 38 A 38 36 36 A A A . n +A 1 39 G 39 37 37 G G A . n +A 1 40 A 40 38 38 A A A . n +A 1 41 U 41 39 39 U U A . n +A 1 42 A 42 40 40 A A A . n +A 1 43 A 43 41 41 A A A . n +A 1 44 U 44 42 42 U U A . n +A 1 45 C 45 43 43 C C A . n +A 1 46 G 46 44 44 G G A . n +A 1 47 G 47 45 45 G G A . n +A 1 48 G 48 46 46 G G A . n +A 1 49 U 49 47 47 U U A . n +A 1 50 G 50 48 48 G G A . n +A 1 51 C 51 49 49 C C A . n +A 1 52 A 52 50 50 A A A . n +A 1 53 A 53 51 51 A A A . n +A 1 54 C 54 52 52 C C A . n +A 1 55 U 55 53 53 U U A . n +A 1 56 C 56 54 54 C C A . n +A 1 57 C 57 55 55 C C A . n +A 1 58 C 58 56 56 C C A . n +A 1 59 G 59 57 57 G G A . n +A 1 60 C 60 58 58 C C A . n +A 1 61 C 61 59 59 C C A . n +A 1 62 C 62 60 60 C C A . n +A 1 63 C 63 61 61 C C A . n +A 1 64 U 64 62 62 U U A . n +A 1 65 C 65 63 63 C C A . n +A 1 66 U 66 64 64 U U A . n +A 1 67 U 67 65 65 U U A . n +A 1 68 C 68 66 66 C C A . n +A 1 69 C 69 67 67 C C A . n +A 1 70 G 70 68 68 G G A . n +A 1 71 A 71 69 69 A A A . n +A 1 72 G 72 70 70 G G A . n +A 1 73 G 73 71 71 G G A . n +A 1 74 G 74 72 72 G G A . n +A 1 75 U 75 73 73 U U A . n +A 1 76 C 76 74 74 C C A . n +A 1 77 A 77 75 75 A A A . n +A 1 78 U 78 76 76 U U A . n +A 1 79 C 79 77 77 C C A . n +A 1 80 G 80 78 78 G G A . n +A 1 81 G 81 79 79 G G A . n +A 1 82 A 82 80 80 A A A . n +A 1 83 A 83 81 81 A A A . n +A 1 84 C 84 82 82 C C A . n +A 1 85 C 85 83 83 C C A . n +A 1 86 A23 86 84 84 A23 A23 A . n # -_exptl_crystal.colour . -_exptl_crystal.density_diffrn . -_exptl_crystal.density_Matthews 2.84 -_exptl_crystal.density_method . -_exptl_crystal.density_percent_sol 56.76 -_exptl_crystal.description . -_exptl_crystal.F_000 . -_exptl_crystal.id 1 -_exptl_crystal.preparation . -_exptl_crystal.size_max . -_exptl_crystal.size_mid . -_exptl_crystal.size_min . -_exptl_crystal.size_rad . -_exptl_crystal.colour_lustre . -_exptl_crystal.colour_modifier . -_exptl_crystal.colour_primary . -_exptl_crystal.density_meas . -_exptl_crystal.density_meas_esd . -_exptl_crystal.density_meas_gt . -_exptl_crystal.density_meas_lt . -_exptl_crystal.density_meas_temp . -_exptl_crystal.density_meas_temp_esd . -_exptl_crystal.density_meas_temp_gt . -_exptl_crystal.density_meas_temp_lt . -_exptl_crystal.pdbx_crystal_image_url . -_exptl_crystal.pdbx_crystal_image_format . -_exptl_crystal.pdbx_mosaicity . -_exptl_crystal.pdbx_mosaicity_esd . +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 MG 1 101 1 MG MG A . +C 2 MG 1 102 1 MG MG A . +D 3 IRI 1 103 1 IRI IRI A . +E 3 IRI 1 104 1 IRI IRI A . +F 3 IRI 1 105 1 IRI IRI A . +G 3 IRI 1 106 1 IRI IRI A . +H 3 IRI 1 107 1 IRI IRI A . +I 3 IRI 1 108 1 IRI IRI A . +J 3 IRI 1 109 1 IRI IRI A . +K 3 IRI 1 110 1 IRI IRI A . +L 3 IRI 1 111 1 IRI IRI A . +M 3 IRI 1 112 1 IRI IRI A . +N 3 IRI 1 113 1 IRI IRI A . +O 3 IRI 1 114 1 IRI IRI A . +P 4 SPM 1 115 1 SPM SPM A . +Q 5 HOH 1 201 16 HOH HOH A . +Q 5 HOH 2 202 40 HOH HOH A . +Q 5 HOH 3 203 61 HOH HOH A . +Q 5 HOH 4 204 15 HOH HOH A . +Q 5 HOH 5 205 62 HOH HOH A . +Q 5 HOH 6 206 43 HOH HOH A . +Q 5 HOH 7 207 72 HOH HOH A . +Q 5 HOH 8 208 58 HOH HOH A . +Q 5 HOH 9 209 46 HOH HOH A . +Q 5 HOH 10 210 112 HOH HOH A . +Q 5 HOH 11 211 19 HOH HOH A . +Q 5 HOH 12 212 53 HOH HOH A . +Q 5 HOH 13 213 29 HOH HOH A . +Q 5 HOH 14 214 45 HOH HOH A . +Q 5 HOH 15 215 48 HOH HOH A . +Q 5 HOH 16 216 22 HOH HOH A . +Q 5 HOH 17 217 49 HOH HOH A . +Q 5 HOH 18 218 44 HOH HOH A . +Q 5 HOH 19 219 31 HOH HOH A . +Q 5 HOH 20 220 57 HOH HOH A . +Q 5 HOH 21 221 120 HOH HOH A . +Q 5 HOH 22 222 54 HOH HOH A . +Q 5 HOH 23 223 123 HOH HOH A . +Q 5 HOH 24 224 1 HOH HOH A . +Q 5 HOH 25 225 2 HOH HOH A . +Q 5 HOH 26 226 3 HOH HOH A . +Q 5 HOH 27 227 4 HOH HOH A . +Q 5 HOH 28 228 5 HOH HOH A . +Q 5 HOH 29 229 6 HOH HOH A . +Q 5 HOH 30 230 7 HOH HOH A . +Q 5 HOH 31 231 8 HOH HOH A . +Q 5 HOH 32 232 9 HOH HOH A . +Q 5 HOH 33 233 10 HOH HOH A . +Q 5 HOH 34 234 11 HOH HOH A . +Q 5 HOH 35 235 12 HOH HOH A . +Q 5 HOH 36 236 13 HOH HOH A . +Q 5 HOH 37 237 14 HOH HOH A . +Q 5 HOH 38 238 17 HOH HOH A . +Q 5 HOH 39 239 18 HOH HOH A . +Q 5 HOH 40 240 20 HOH HOH A . +Q 5 HOH 41 241 21 HOH HOH A . +Q 5 HOH 42 242 23 HOH HOH A . +Q 5 HOH 43 243 24 HOH HOH A . +Q 5 HOH 44 244 25 HOH HOH A . +Q 5 HOH 45 245 26 HOH HOH A . +Q 5 HOH 46 246 27 HOH HOH A . +Q 5 HOH 47 247 28 HOH HOH A . +Q 5 HOH 48 248 30 HOH HOH A . +Q 5 HOH 49 249 32 HOH HOH A . +Q 5 HOH 50 250 33 HOH HOH A . +Q 5 HOH 51 251 34 HOH HOH A . +Q 5 HOH 52 252 35 HOH HOH A . +Q 5 HOH 53 253 36 HOH HOH A . +Q 5 HOH 54 254 37 HOH HOH A . +Q 5 HOH 55 255 38 HOH HOH A . +Q 5 HOH 56 256 39 HOH HOH A . +Q 5 HOH 57 257 41 HOH HOH A . +Q 5 HOH 58 258 42 HOH HOH A . +Q 5 HOH 59 259 47 HOH HOH A . +Q 5 HOH 60 260 50 HOH HOH A . +Q 5 HOH 61 261 51 HOH HOH A . +Q 5 HOH 62 262 52 HOH HOH A . +Q 5 HOH 63 263 55 HOH HOH A . +Q 5 HOH 64 264 56 HOH HOH A . +Q 5 HOH 65 265 59 HOH HOH A . +Q 5 HOH 66 266 60 HOH HOH A . +Q 5 HOH 67 267 63 HOH HOH A . +Q 5 HOH 68 268 64 HOH HOH A . +Q 5 HOH 69 269 65 HOH HOH A . +Q 5 HOH 70 270 66 HOH HOH A . +Q 5 HOH 71 271 67 HOH HOH A . +Q 5 HOH 72 272 68 HOH HOH A . +Q 5 HOH 73 273 69 HOH HOH A . +Q 5 HOH 74 274 70 HOH HOH A . +Q 5 HOH 75 275 71 HOH HOH A . +Q 5 HOH 76 276 73 HOH HOH A . +Q 5 HOH 77 277 74 HOH HOH A . +Q 5 HOH 78 278 75 HOH HOH A . +Q 5 HOH 79 279 76 HOH HOH A . +Q 5 HOH 80 280 77 HOH HOH A . +Q 5 HOH 81 281 78 HOH HOH A . +Q 5 HOH 82 282 79 HOH HOH A . +Q 5 HOH 83 283 80 HOH HOH A . +Q 5 HOH 84 284 81 HOH HOH A . +Q 5 HOH 85 285 82 HOH HOH A . +Q 5 HOH 86 286 83 HOH HOH A . +Q 5 HOH 87 287 84 HOH HOH A . +Q 5 HOH 88 288 85 HOH HOH A . +Q 5 HOH 89 289 86 HOH HOH A . +Q 5 HOH 90 290 87 HOH HOH A . +Q 5 HOH 91 291 88 HOH HOH A . +Q 5 HOH 92 292 89 HOH HOH A . +Q 5 HOH 93 293 90 HOH HOH A . +Q 5 HOH 94 294 91 HOH HOH A . +Q 5 HOH 95 295 92 HOH HOH A . +Q 5 HOH 96 296 93 HOH HOH A . +Q 5 HOH 97 297 94 HOH HOH A . +Q 5 HOH 98 298 95 HOH HOH A . +Q 5 HOH 99 299 96 HOH HOH A . +Q 5 HOH 100 300 97 HOH HOH A . +Q 5 HOH 101 301 98 HOH HOH A . +Q 5 HOH 102 302 99 HOH HOH A . +Q 5 HOH 103 303 100 HOH HOH A . +Q 5 HOH 104 304 101 HOH HOH A . +Q 5 HOH 105 305 102 HOH HOH A . +Q 5 HOH 106 306 103 HOH HOH A . +Q 5 HOH 107 307 104 HOH HOH A . +Q 5 HOH 108 308 105 HOH HOH A . +Q 5 HOH 109 309 106 HOH HOH A . +Q 5 HOH 110 310 107 HOH HOH A . +Q 5 HOH 111 311 108 HOH HOH A . +Q 5 HOH 112 312 109 HOH HOH A . +Q 5 HOH 113 313 110 HOH HOH A . +Q 5 HOH 114 314 111 HOH HOH A . +Q 5 HOH 115 315 113 HOH HOH A . +Q 5 HOH 116 316 114 HOH HOH A . +Q 5 HOH 117 317 115 HOH HOH A . +Q 5 HOH 118 318 116 HOH HOH A . +Q 5 HOH 119 319 117 HOH HOH A . +Q 5 HOH 120 320 118 HOH HOH A . +Q 5 HOH 121 321 119 HOH HOH A . +Q 5 HOH 122 322 121 HOH HOH A . +Q 5 HOH 123 323 122 HOH HOH A . +Q 5 HOH 124 324 124 HOH HOH A . +Q 5 HOH 125 325 125 HOH HOH A . +Q 5 HOH 126 326 126 HOH HOH A . +# +_software.citation_id ? +_software.classification refinement +_software.compiler_name ? +_software.compiler_version ? +_software.contact_author ? +_software.contact_author_email ? +_software.date ? +_software.description ? +_software.dependencies ? +_software.hardware ? +_software.language ? +_software.location ? +_software.mods ? +_software.name PHENIX +_software.os ? +_software.os_version ? +_software.type ? +_software.version '(phenix.refine: 1.8.4_1496)' +_software.pdbx_ordinal 1 +# +_cell.entry_id 4P5J +_cell.length_a 55.270 +_cell.length_b 101.570 +_cell.length_c 111.610 +_cell.angle_alpha 90.00 +_cell.angle_beta 90.00 +_cell.angle_gamma 90.00 +_cell.Z_PDB 8 +_cell.pdbx_unique_axis ? +# +_symmetry.entry_id 4P5J +_symmetry.space_group_name_H-M 'I 2 2 2' +_symmetry.pdbx_full_space_group_name_H-M ? +_symmetry.cell_setting ? +_symmetry.Int_Tables_number 23 +# +_exptl.absorpt_coefficient_mu . +_exptl.absorpt_correction_T_max . +_exptl.absorpt_correction_T_min . +_exptl.absorpt_correction_type . +_exptl.absorpt_process_details . +_exptl.entry_id 4P5J +_exptl.crystals_number 1 +_exptl.details . +_exptl.method 'X-RAY DIFFRACTION' +_exptl.method_details . +# +_exptl_crystal.colour . +_exptl_crystal.density_diffrn . +_exptl_crystal.density_Matthews 2.84 +_exptl_crystal.density_method . +_exptl_crystal.density_percent_sol 56.76 +_exptl_crystal.description . +_exptl_crystal.F_000 . +_exptl_crystal.id 1 +_exptl_crystal.preparation . +_exptl_crystal.size_max . +_exptl_crystal.size_mid . +_exptl_crystal.size_min . +_exptl_crystal.size_rad . +_exptl_crystal.colour_lustre . +_exptl_crystal.colour_modifier . +_exptl_crystal.colour_primary . +_exptl_crystal.density_meas . +_exptl_crystal.density_meas_esd . +_exptl_crystal.density_meas_gt . +_exptl_crystal.density_meas_lt . +_exptl_crystal.density_meas_temp . +_exptl_crystal.density_meas_temp_esd . +_exptl_crystal.density_meas_temp_gt . +_exptl_crystal.density_meas_temp_lt . +_exptl_crystal.pdbx_crystal_image_url . +_exptl_crystal.pdbx_crystal_image_format . +_exptl_crystal.pdbx_mosaicity . +_exptl_crystal.pdbx_mosaicity_esd . # _exptl_crystal_grow.apparatus . _exptl_crystal_grow.atmosphere . @@ -574,6 +912,16 @@ _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 0 +_refine_hist.pdbx_number_atoms_nucleic_acid 1785 +_refine_hist.pdbx_number_atoms_ligand 100 +_refine_hist.number_atoms_solvent 126 +_refine_hist.number_atoms_total 2011 +_refine_hist.d_res_high 1.9912 +_refine_hist.d_res_low 28.871 +# loop_ _refine_ls_restr.type _refine_ls_restr.dev_ideal @@ -635,9 +983,6 @@ _refine_ls_shell.number_reflns_obs _struct.entry_id 4P5J _struct.title 'Crystal structure of the tRNA-like structure from Turnip Yellow Mosaic Virus (TYMV), a tRNA mimicking RNA' -_struct.pdbx_descriptor -;Turnip Yellow Mosaic Virus (TYMV) 3' end tRNA-like structure RNA (84-MER) -; _struct.pdbx_model_details . _struct.pdbx_formula_weight . _struct.pdbx_formula_weight_method . @@ -672,32 +1017,113 @@ O N N 3 ? P N N 4 ? Q N N 5 ? # -loop_ -_struct_conn.id -_struct_conn.conn_type_id -_struct_conn.pdbx_leaving_atom_flag -_struct_conn.pdbx_PDB_id -_struct_conn.ptnr1_label_asym_id -_struct_conn.ptnr1_label_comp_id -_struct_conn.ptnr1_label_seq_id -_struct_conn.ptnr1_label_atom_id -_struct_conn.pdbx_ptnr1_label_alt_id -_struct_conn.pdbx_ptnr1_PDB_ins_code -_struct_conn.pdbx_ptnr1_standard_comp_id -_struct_conn.ptnr1_symmetry -_struct_conn.ptnr2_label_asym_id -_struct_conn.ptnr2_label_comp_id -_struct_conn.ptnr2_label_seq_id -_struct_conn.ptnr2_label_atom_id -_struct_conn.pdbx_ptnr2_label_alt_id -_struct_conn.pdbx_ptnr2_PDB_ins_code -_struct_conn.ptnr1_auth_asym_id -_struct_conn.ptnr1_auth_comp_id -_struct_conn.ptnr1_auth_seq_id -_struct_conn.ptnr2_auth_asym_id -_struct_conn.ptnr2_auth_comp_id -_struct_conn.ptnr2_auth_seq_id -_struct_conn.ptnr2_symmetry +_struct_ref.id 1 +_struct_ref.db_name GB +_struct_ref.db_code V01418.1 +_struct_ref.pdbx_db_accession 62226 +_struct_ref.entity_id 1 +_struct_ref.pdbx_seq_one_letter_code +;UUAGCUCGCCAGUUAGCGAGGUCUGUCCCCACACGACAGAUAAUCGGGUGCAACUCCCGCCCCUCUUCCGAGGGUCAUCG +GAACCA +; +_struct_ref.pdbx_align_begin 610 +_struct_ref.pdbx_db_isoform ? +# +_struct_ref_seq.align_id 1 +_struct_ref_seq.ref_id 1 +_struct_ref_seq.pdbx_PDB_id_code 4P5J +_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 86 +_struct_ref_seq.pdbx_seq_align_end_ins_code ? +_struct_ref_seq.pdbx_db_accession 62226 +_struct_ref_seq.db_align_beg 610 +_struct_ref_seq.pdbx_db_align_beg_ins_code ? +_struct_ref_seq.db_align_end 695 +_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 84 +# +loop_ +_struct_ref_seq_dif.align_id +_struct_ref_seq_dif.pdbx_pdb_id_code +_struct_ref_seq_dif.mon_id +_struct_ref_seq_dif.pdbx_pdb_strand_id +_struct_ref_seq_dif.seq_num +_struct_ref_seq_dif.pdbx_pdb_ins_code +_struct_ref_seq_dif.pdbx_seq_db_name +_struct_ref_seq_dif.pdbx_seq_db_accession_code +_struct_ref_seq_dif.db_mon_id +_struct_ref_seq_dif.pdbx_seq_db_seq_num +_struct_ref_seq_dif.details +_struct_ref_seq_dif.pdbx_auth_seq_num +_struct_ref_seq_dif.pdbx_ordinal +1 4P5J U A 28 ? GB 62226 C 637 conflict 26 1 +1 4P5J G A 30 ? GB 62226 C 639 conflict 28 2 +# +_pdbx_struct_assembly.id 1 +_pdbx_struct_assembly.details author_and_software_defined_assembly +_pdbx_struct_assembly.method_details PISA +_pdbx_struct_assembly.oligomeric_details monomeric +_pdbx_struct_assembly.oligomeric_count 1 +# +loop_ +_pdbx_struct_assembly_prop.biol_id +_pdbx_struct_assembly_prop.type +_pdbx_struct_assembly_prop.value +_pdbx_struct_assembly_prop.details +1 'ABSA (A^2)' 4020 ? +1 MORE -40 ? +1 'SSA (A^2)' 14100 ? +# +_pdbx_struct_assembly_gen.assembly_id 1 +_pdbx_struct_assembly_gen.oper_expression 1 +_pdbx_struct_assembly_gen.asym_id_list A,B,C,D,E,F,G,H,I,J,K,L,M,N,O,P,Q +# +_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_ +_struct_conn.id +_struct_conn.conn_type_id +_struct_conn.pdbx_leaving_atom_flag +_struct_conn.pdbx_PDB_id +_struct_conn.ptnr1_label_asym_id +_struct_conn.ptnr1_label_comp_id +_struct_conn.ptnr1_label_seq_id +_struct_conn.ptnr1_label_atom_id +_struct_conn.pdbx_ptnr1_label_alt_id +_struct_conn.pdbx_ptnr1_PDB_ins_code +_struct_conn.pdbx_ptnr1_standard_comp_id +_struct_conn.ptnr1_symmetry +_struct_conn.ptnr2_label_asym_id +_struct_conn.ptnr2_label_comp_id +_struct_conn.ptnr2_label_seq_id +_struct_conn.ptnr2_label_atom_id +_struct_conn.pdbx_ptnr2_label_alt_id +_struct_conn.pdbx_ptnr2_PDB_ins_code +_struct_conn.ptnr1_auth_asym_id +_struct_conn.ptnr1_auth_comp_id +_struct_conn.ptnr1_auth_seq_id +_struct_conn.ptnr2_auth_asym_id +_struct_conn.ptnr2_auth_comp_id +_struct_conn.ptnr2_auth_seq_id +_struct_conn.ptnr2_symmetry _struct_conn.pdbx_ptnr3_label_atom_id _struct_conn.pdbx_ptnr3_label_seq_id _struct_conn.pdbx_ptnr3_label_comp_id @@ -707,113 +1133,279 @@ _struct_conn.pdbx_ptnr3_PDB_ins_code _struct_conn.details _struct_conn.pdbx_dist_value _struct_conn.pdbx_value_order -metalc1 metalc ? ? A A 42 OP2 ? ? ? 1_555 C MG . MG ? ? A A 40 A MG 102 1_555 ? ? ? ? ? ? ? 2.013 ? +_struct_conn.pdbx_role covale1 covale both ? A C 85 "O3'" ? ? ? 1_555 A A23 86 P ? ? A C 83 A A23 84 1_555 ? ? ? ? ? ? ? 1.592 ? +? +metalc1 metalc ? ? A A 42 OP2 ? ? ? 1_555 C MG . MG ? ? A A 40 A MG 102 1_555 ? ? ? ? ? ? ? 2.013 ? +? metalc2 metalc ? ? B MG . MG ? ? ? 1_555 Q HOH . O ? ? A MG 101 A HOH 224 1_555 ? ? ? ? ? ? ? 2.033 ? -metalc3 metalc ? ? B MG . MG ? ? ? 1_555 Q HOH . O ? ? A MG 101 A HOH 237 1_555 ? ? ? ? ? ? ? 2.197 ? -metalc4 metalc ? ? B MG . MG ? ? ? 1_555 Q HOH . O ? ? A MG 101 A HOH 226 1_555 ? ? ? ? ? ? ? 2.129 ? -metalc5 metalc ? ? B MG . MG ? ? ? 1_555 Q HOH . O ? ? A MG 101 A HOH 227 1_555 ? ? ? ? ? ? ? 2.021 ? -metalc6 metalc ? ? B MG . MG ? ? ? 1_555 Q HOH . O ? ? A MG 101 A HOH 229 1_555 ? ? ? ? ? ? ? 2.332 ? -metalc7 metalc ? ? B MG . MG ? ? ? 1_555 Q HOH . O ? ? A MG 101 A HOH 236 1_555 ? ? ? ? ? ? ? 2.103 ? +? +metalc3 metalc ? ? B MG . MG ? ? ? 1_555 Q HOH . O ? ? A MG 101 A HOH 226 1_555 ? ? ? ? ? ? ? 2.129 ? +? +metalc4 metalc ? ? B MG . MG ? ? ? 1_555 Q HOH . O ? ? A MG 101 A HOH 227 1_555 ? ? ? ? ? ? ? 2.021 ? +? +metalc5 metalc ? ? B MG . MG ? ? ? 1_555 Q HOH . O ? ? A MG 101 A HOH 229 1_555 ? ? ? ? ? ? ? 2.332 ? +? +metalc6 metalc ? ? B MG . MG ? ? ? 1_555 Q HOH . O ? ? A MG 101 A HOH 236 1_555 ? ? ? ? ? ? ? 2.103 ? +? +metalc7 metalc ? ? B MG . MG ? ? ? 1_555 Q HOH . O ? ? A MG 101 A HOH 237 1_555 ? ? ? ? ? ? ? 2.197 ? +? metalc8 metalc ? ? C MG . MG ? ? ? 1_555 Q HOH . O ? ? A MG 102 A HOH 225 1_555 ? ? ? ? ? ? ? 2.249 ? +? metalc9 metalc ? ? C MG . MG ? ? ? 1_555 Q HOH . O ? ? A MG 102 A HOH 228 1_555 ? ? ? ? ? ? ? 2.376 ? -metalc10 metalc ? ? C MG . MG ? ? ? 1_555 Q HOH . O ? ? A MG 102 A HOH 252 1_555 ? ? ? ? ? ? ? 2.238 ? -metalc11 metalc ? ? C MG . MG ? ? ? 1_555 Q HOH . O ? ? A MG 102 A HOH 273 1_555 ? ? ? ? ? ? ? 2.144 ? -metalc12 metalc ? ? C MG . MG ? ? ? 1_555 Q HOH . O ? ? A MG 102 A HOH 244 1_555 ? ? ? ? ? ? ? 2.123 ? +? +metalc10 metalc ? ? C MG . MG ? ? ? 1_555 Q HOH . O ? ? A MG 102 A HOH 244 1_555 ? ? ? ? ? ? ? 2.123 ? +? +metalc11 metalc ? ? C MG . MG ? ? ? 1_555 Q HOH . O ? ? A MG 102 A HOH 252 1_555 ? ? ? ? ? ? ? 2.238 ? +? +metalc12 metalc ? ? C MG . MG ? ? ? 1_555 Q HOH . O ? ? A MG 102 A HOH 273 1_555 ? ? ? ? ? ? ? 2.144 ? +? hydrog1 hydrog ? ? A G 4 N1 ? ? ? 1_555 A C 76 N3 ? ? A G 2 A C 74 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog2 hydrog ? ? A G 4 N2 ? ? ? 1_555 A C 76 O2 ? ? A G 2 A C 74 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog3 hydrog ? ? A G 4 O6 ? ? ? 1_555 A C 76 N4 ? ? A G 2 A C 74 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog4 hydrog ? ? A C 5 N3 ? ? ? 1_555 A G 20 N1 ? ? A C 3 A G 18 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog5 hydrog ? ? A C 5 N4 ? ? ? 1_555 A G 20 O6 ? ? A C 3 A G 18 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog6 hydrog ? ? A C 5 O2 ? ? ? 1_555 A G 20 N2 ? ? A C 3 A G 18 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog7 hydrog ? ? A U 6 N3 ? ? ? 1_555 A A 19 N1 ? ? A U 4 A A 17 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog8 hydrog ? ? A U 6 O4 ? ? ? 1_555 A A 19 N6 ? ? A U 4 A A 17 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog9 hydrog ? ? A C 7 N3 ? ? ? 1_555 A G 18 N1 ? ? A C 5 A G 16 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog10 hydrog ? ? A C 7 N4 ? ? ? 1_555 A G 18 O6 ? ? A C 5 A G 16 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog11 hydrog ? ? A C 7 O2 ? ? ? 1_555 A G 18 N2 ? ? A C 5 A G 16 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog12 hydrog ? ? A G 8 N1 ? ? ? 1_555 A C 17 N3 ? ? A G 6 A C 15 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog13 hydrog ? ? A G 8 N2 ? ? ? 1_555 A C 17 O2 ? ? A G 6 A C 15 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog14 hydrog ? ? A G 8 O6 ? ? ? 1_555 A C 17 N4 ? ? A G 6 A C 15 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog15 hydrog ? ? A C 9 N3 ? ? ? 1_555 A G 16 N1 ? ? A C 7 A G 14 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog16 hydrog ? ? A C 9 N4 ? ? ? 1_555 A G 16 O6 ? ? A C 7 A G 14 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog17 hydrog ? ? A C 9 O2 ? ? ? 1_555 A G 16 N2 ? ? A C 7 A G 14 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog18 hydrog ? ? A C 10 N4 ? ? ? 1_555 A C 54 O2 ? ? A C 8 A C 52 1_555 ? ? ? ? ? ? TYPE_15_PAIR ? ? +? hydrog19 hydrog ? ? A C 10 O2 ? ? ? 1_555 A C 54 N4 ? ? A C 8 A C 52 1_555 ? ? ? ? ? ? TYPE_15_PAIR ? ? +? hydrog20 hydrog ? ? A A 11 N6 ? ? ? 1_555 A G 50 N3 ? ? A A 9 A G 48 1_555 ? ? ? ? ? ? TYPE_11_PAIR ? ? +? hydrog21 hydrog ? ? A A 11 N7 ? ? ? 1_555 A G 50 N2 ? ? A A 9 A G 48 1_555 ? ? ? ? ? ? TYPE_11_PAIR ? ? +? hydrog22 hydrog ? ? A G 12 N1 ? ? ? 1_555 A C 51 N3 ? ? A G 10 A C 49 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog23 hydrog ? ? A G 12 N2 ? ? ? 1_555 A C 51 O2 ? ? A G 10 A C 49 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog24 hydrog ? ? A G 12 O6 ? ? ? 1_555 A C 51 N4 ? ? A G 10 A C 49 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog25 hydrog ? ? A G 21 N1 ? ? ? 1_555 A U 41 O2 ? ? A G 19 A U 39 1_555 ? ? ? ? ? ? TYPE_28_PAIR ? ? +? hydrog26 hydrog ? ? A G 21 O6 ? ? ? 1_555 A U 41 N3 ? ? A G 19 A U 39 1_555 ? ? ? ? ? ? TYPE_28_PAIR ? ? +? hydrog27 hydrog ? ? A U 22 N3 ? ? ? 1_555 A A 40 N1 ? ? A U 20 A A 38 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog28 hydrog ? ? A U 22 O4 ? ? ? 1_555 A A 40 N6 ? ? A U 20 A A 38 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog29 hydrog ? ? A C 23 N3 ? ? ? 1_555 A G 39 N1 ? ? A C 21 A G 37 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog30 hydrog ? ? A C 23 N4 ? ? ? 1_555 A G 39 O6 ? ? A C 21 A G 37 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog31 hydrog ? ? A C 23 O2 ? ? ? 1_555 A G 39 N2 ? ? A C 21 A G 37 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog32 hydrog ? ? A U 24 N3 ? ? ? 1_555 A A 38 N1 ? ? A U 22 A A 36 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog33 hydrog ? ? A U 24 O4 ? ? ? 1_555 A A 38 N6 ? ? A U 22 A A 36 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog34 hydrog ? ? A G 25 N1 ? ? ? 1_555 A C 37 N3 ? ? A G 23 A C 35 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog35 hydrog ? ? A G 25 N2 ? ? ? 1_555 A C 37 O2 ? ? A G 23 A C 35 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog36 hydrog ? ? A G 25 O6 ? ? ? 1_555 A C 37 N4 ? ? A G 23 A C 35 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog37 hydrog ? ? A U 26 N3 ? ? ? 1_555 A A 36 N1 ? ? A U 24 A A 34 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog38 hydrog ? ? A U 26 O4 ? ? ? 1_555 A A 36 N6 ? ? A U 24 A A 34 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog39 hydrog ? ? A C 27 N3 ? ? ? 1_555 A G 35 N1 ? ? A C 25 A G 33 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog40 hydrog ? ? A C 27 N4 ? ? ? 1_555 A G 35 O6 ? ? A C 25 A G 33 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog41 hydrog ? ? A C 27 O2 ? ? ? 1_555 A G 35 N2 ? ? A C 25 A G 33 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog42 hydrog ? ? A U 28 O4 ? ? ? 1_555 A C 34 N4 ? ? A U 26 A C 32 1_555 ? ? ? ? ? ? 'U-C MISPAIR' ? ? +? hydrog43 hydrog ? ? A C 45 N3 ? ? ? 1_555 A G 59 N1 ? ? A C 43 A G 57 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog44 hydrog ? ? A C 45 N4 ? ? ? 1_555 A G 59 O6 ? ? A C 43 A G 57 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog45 hydrog ? ? A C 45 O2 ? ? ? 1_555 A G 59 N2 ? ? A C 43 A G 57 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog46 hydrog ? ? A G 46 N1 ? ? ? 1_555 A C 58 N3 ? ? A G 44 A C 56 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog47 hydrog ? ? A G 46 N2 ? ? ? 1_555 A C 58 O2 ? ? A G 44 A C 56 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog48 hydrog ? ? A G 46 O6 ? ? ? 1_555 A C 58 N4 ? ? A G 44 A C 56 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog49 hydrog ? ? A G 47 N1 ? ? ? 1_555 A C 57 N3 ? ? A G 45 A C 55 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog50 hydrog ? ? A G 47 N2 ? ? ? 1_555 A C 57 O2 ? ? A G 45 A C 55 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog51 hydrog ? ? A G 47 O6 ? ? ? 1_555 A C 57 N4 ? ? A G 45 A C 55 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog52 hydrog ? ? A G 48 N1 ? ? ? 1_555 A C 56 N3 ? ? A G 46 A C 54 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog53 hydrog ? ? A G 48 N2 ? ? ? 1_555 A C 56 O2 ? ? A G 46 A C 54 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog54 hydrog ? ? A G 48 O6 ? ? ? 1_555 A C 56 N4 ? ? A G 46 A C 54 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog55 hydrog ? ? A U 49 N3 ? ? ? 1_555 A A 53 N7 ? ? A U 47 A A 51 1_555 ? ? ? ? ? ? 'REVERSED HOOGSTEEN' ? ? +? hydrog56 hydrog ? ? A U 49 O2 ? ? ? 1_555 A A 53 N6 ? ? A U 47 A A 51 1_555 ? ? ? ? ? ? 'REVERSED HOOGSTEEN' ? ? +? hydrog57 hydrog ? ? A C 60 N3 ? ? ? 1_555 A G 74 N1 ? ? A C 58 A G 72 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog58 hydrog ? ? A C 60 N4 ? ? ? 1_555 A G 74 O6 ? ? A C 58 A G 72 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog59 hydrog ? ? A C 60 O2 ? ? ? 1_555 A G 74 N2 ? ? A C 58 A G 72 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog60 hydrog ? ? A C 61 N3 ? ? ? 1_555 A G 73 N1 ? ? A C 59 A G 71 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog61 hydrog ? ? A C 61 N4 ? ? ? 1_555 A G 73 O6 ? ? A C 59 A G 71 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog62 hydrog ? ? A C 61 O2 ? ? ? 1_555 A G 73 N2 ? ? A C 59 A G 71 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog63 hydrog ? ? A C 62 N3 ? ? ? 1_555 A G 72 N1 ? ? A C 60 A G 70 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog64 hydrog ? ? A C 62 N4 ? ? ? 1_555 A G 72 O6 ? ? A C 60 A G 70 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog65 hydrog ? ? A C 62 O2 ? ? ? 1_555 A G 72 N2 ? ? A C 60 A G 70 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog66 hydrog ? ? A C 63 O2 ? ? ? 1_555 A C 79 N4 ? ? A C 61 A C 77 1_555 ? ? ? ? ? ? 'C-C MISPAIR' ? ? +? hydrog67 hydrog ? ? A C 65 N4 ? ? ? 1_555 A C 85 O2 ? ? A C 63 A C 83 1_555 ? ? ? ? ? ? TYPE_15_PAIR ? ? +? hydrog68 hydrog ? ? A C 65 O2 ? ? ? 1_555 A C 85 N4 ? ? A C 63 A C 83 1_555 ? ? ? ? ? ? TYPE_15_PAIR ? ? +? hydrog69 hydrog ? ? A U 66 N3 ? ? ? 1_555 A A 83 N1 ? ? A U 64 A A 81 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog70 hydrog ? ? A U 66 O4 ? ? ? 1_555 A A 83 N6 ? ? A U 64 A A 81 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog71 hydrog ? ? A U 67 N3 ? ? ? 1_555 A A 82 N1 ? ? A U 65 A A 80 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog72 hydrog ? ? A U 67 O4 ? ? ? 1_555 A A 82 N6 ? ? A U 65 A A 80 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog73 hydrog ? ? A C 68 N3 ? ? ? 1_555 A G 81 N1 ? ? A C 66 A G 79 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog74 hydrog ? ? A C 68 N4 ? ? ? 1_555 A G 81 O6 ? ? A C 66 A G 79 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog75 hydrog ? ? A C 68 O2 ? ? ? 1_555 A G 81 N2 ? ? A C 66 A G 79 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog76 hydrog ? ? A C 69 N3 ? ? ? 1_555 A G 80 N1 ? ? A C 67 A G 78 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog77 hydrog ? ? A C 69 N4 ? ? ? 1_555 A G 80 O6 ? ? A C 67 A G 78 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog78 hydrog ? ? A C 69 O2 ? ? ? 1_555 A G 80 N2 ? ? A C 67 A G 78 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog79 hydrog ? ? A G 70 N1 ? ? ? 1_555 A C 79 N3 ? ? A G 68 A C 77 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog80 hydrog ? ? A G 70 N2 ? ? ? 1_555 A C 79 O2 ? ? A G 68 A C 77 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog81 hydrog ? ? A G 70 O6 ? ? ? 1_555 A C 79 N4 ? ? A G 68 A C 77 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog82 hydrog ? ? A A 71 N1 ? ? ? 1_555 A U 78 N3 ? ? A A 69 A U 76 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog83 hydrog ? ? A A 71 N6 ? ? ? 1_555 A U 78 O4 ? ? A A 69 A U 76 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +? hydrog84 hydrog ? ? A G 73 N2 ? ? ? 1_555 A A 77 N3 ? ? A G 71 A A 75 1_555 ? ? ? ? ? ? 'G-A MISPAIR' ? ? +? # loop_ _struct_conn_type.id _struct_conn_type.criteria _struct_conn_type.reference -metalc ? ? covale ? ? +metalc ? ? hydrog ? ? # loop_ +_pdbx_struct_conn_angle.id +_pdbx_struct_conn_angle.ptnr1_label_atom_id +_pdbx_struct_conn_angle.ptnr1_label_alt_id +_pdbx_struct_conn_angle.ptnr1_label_asym_id +_pdbx_struct_conn_angle.ptnr1_label_comp_id +_pdbx_struct_conn_angle.ptnr1_label_seq_id +_pdbx_struct_conn_angle.ptnr1_auth_atom_id +_pdbx_struct_conn_angle.ptnr1_auth_asym_id +_pdbx_struct_conn_angle.ptnr1_auth_comp_id +_pdbx_struct_conn_angle.ptnr1_auth_seq_id +_pdbx_struct_conn_angle.ptnr1_PDB_ins_code +_pdbx_struct_conn_angle.ptnr1_symmetry +_pdbx_struct_conn_angle.ptnr2_label_atom_id +_pdbx_struct_conn_angle.ptnr2_label_alt_id +_pdbx_struct_conn_angle.ptnr2_label_asym_id +_pdbx_struct_conn_angle.ptnr2_label_comp_id +_pdbx_struct_conn_angle.ptnr2_label_seq_id +_pdbx_struct_conn_angle.ptnr2_auth_atom_id +_pdbx_struct_conn_angle.ptnr2_auth_asym_id +_pdbx_struct_conn_angle.ptnr2_auth_comp_id +_pdbx_struct_conn_angle.ptnr2_auth_seq_id +_pdbx_struct_conn_angle.ptnr2_PDB_ins_code +_pdbx_struct_conn_angle.ptnr2_symmetry +_pdbx_struct_conn_angle.ptnr3_label_atom_id +_pdbx_struct_conn_angle.ptnr3_label_alt_id +_pdbx_struct_conn_angle.ptnr3_label_asym_id +_pdbx_struct_conn_angle.ptnr3_label_comp_id +_pdbx_struct_conn_angle.ptnr3_label_seq_id +_pdbx_struct_conn_angle.ptnr3_auth_atom_id +_pdbx_struct_conn_angle.ptnr3_auth_asym_id +_pdbx_struct_conn_angle.ptnr3_auth_comp_id +_pdbx_struct_conn_angle.ptnr3_auth_seq_id +_pdbx_struct_conn_angle.ptnr3_PDB_ins_code +_pdbx_struct_conn_angle.ptnr3_symmetry +_pdbx_struct_conn_angle.value +_pdbx_struct_conn_angle.value_esd +1 OP2 ? A A 42 ? A A 40 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 225 ? 1_555 90.7 ? +2 OP2 ? A A 42 ? A A 40 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 228 ? 1_555 80.8 ? +3 O ? Q HOH . ? A HOH 225 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 228 ? 1_555 78.2 ? +4 OP2 ? A A 42 ? A A 40 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 244 ? 1_555 81.3 ? +5 O ? Q HOH . ? A HOH 225 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 244 ? 1_555 152.8 ? +6 O ? Q HOH . ? A HOH 228 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 244 ? 1_555 74.9 ? +7 OP2 ? A A 42 ? A A 40 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 252 ? 1_555 156.8 ? +8 O ? Q HOH . ? A HOH 225 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 252 ? 1_555 76.7 ? +9 O ? Q HOH . ? A HOH 228 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 252 ? 1_555 77.6 ? +10 O ? Q HOH . ? A HOH 244 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 252 ? 1_555 101.0 ? +11 OP2 ? A A 42 ? A A 40 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 273 ? 1_555 111.7 ? +12 O ? Q HOH . ? A HOH 225 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 273 ? 1_555 90.7 ? +13 O ? Q HOH . ? A HOH 228 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 273 ? 1_555 163.6 ? +14 O ? Q HOH . ? A HOH 244 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 273 ? 1_555 116.4 ? +15 O ? Q HOH . ? A HOH 252 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 273 ? 1_555 88.2 ? +16 O ? Q HOH . ? A HOH 224 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 226 ? 1_555 88.2 ? +17 O ? Q HOH . ? A HOH 224 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 227 ? 1_555 88.8 ? +18 O ? Q HOH . ? A HOH 226 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 227 ? 1_555 174.8 ? +19 O ? Q HOH . ? A HOH 224 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 229 ? 1_555 172.6 ? +20 O ? Q HOH . ? A HOH 226 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 229 ? 1_555 87.6 ? +21 O ? Q HOH . ? A HOH 227 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 229 ? 1_555 95.9 ? +22 O ? Q HOH . ? A HOH 224 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 236 ? 1_555 92.8 ? +23 O ? Q HOH . ? A HOH 226 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 236 ? 1_555 93.1 ? +24 O ? Q HOH . ? A HOH 227 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 236 ? 1_555 82.9 ? +25 O ? Q HOH . ? A HOH 229 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 236 ? 1_555 93.4 ? +26 O ? Q HOH . ? A HOH 224 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 237 ? 1_555 94.2 ? +27 O ? Q HOH . ? A HOH 226 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 237 ? 1_555 91.5 ? +28 O ? Q HOH . ? A HOH 227 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 237 ? 1_555 92.9 ? +29 O ? Q HOH . ? A HOH 229 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 237 ? 1_555 79.9 ? +30 O ? Q HOH . ? A HOH 236 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 237 ? 1_555 171.7 ? +# +loop_ _struct_site.id _struct_site.pdbx_evidence_code _struct_site.pdbx_auth_asym_id @@ -937,2565 +1529,45 @@ _struct_site_gen.details 82 AD6 5 G A 81 ? G A 79 . ? 2_665 ? 83 AD6 5 A A 82 ? A A 80 . ? 1_555 ? # -_atom_sites.entry_id 4P5J -_atom_sites.fract_transf_matrix[1][1] 0.018093 -_atom_sites.fract_transf_matrix[1][2] 0.000000 -_atom_sites.fract_transf_matrix[1][3] 0.000000 -_atom_sites.fract_transf_matrix[2][1] 0.000000 -_atom_sites.fract_transf_matrix[2][2] 0.009845 -_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] 0.008960 -_atom_sites.fract_transf_vector[1] 0.00000 -_atom_sites.fract_transf_vector[2] 0.00000 -_atom_sites.fract_transf_vector[3] 0.00000 -# loop_ -_atom_type.symbol -C -IR -MG -N -O -P -# -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 P P . A A 1 3 ? 21.032 55.593 2.650 1.00 82.31 ? 1 A A P 1 -ATOM 2 O OP1 . A A 1 3 ? 20.405 54.357 2.089 1.00 76.10 ? 1 A A OP1 1 -ATOM 3 O OP2 . A A 1 3 ? 20.572 56.953 2.255 1.00 83.31 ? 1 A A OP2 1 -ATOM 4 O "O5'" . A A 1 3 ? 20.927 55.524 4.237 1.00 75.46 ? 1 A A "O5'" 1 -ATOM 5 C "C5'" . A A 1 3 ? 21.780 56.310 5.070 1.00 69.16 ? 1 A A "C5'" 1 -ATOM 6 C "C4'" . A A 1 3 ? 22.067 55.592 6.361 1.00 65.37 ? 1 A A "C4'" 1 -ATOM 7 O "O4'" . A A 1 3 ? 20.786 55.227 6.945 1.00 61.04 ? 1 A A "O4'" 1 -ATOM 8 C "C3'" . A A 1 3 ? 22.852 54.295 6.162 1.00 70.08 ? 1 A A "C3'" 1 -ATOM 9 O "O3'" . A A 1 3 ? 23.989 54.136 7.034 1.00 71.74 ? 1 A A "O3'" 1 -ATOM 10 C "C2'" . A A 1 3 ? 21.807 53.181 6.319 1.00 68.07 ? 1 A A "C2'" 1 -ATOM 11 O "O2'" . A A 1 3 ? 22.286 52.007 6.944 1.00 68.78 ? 1 A A "O2'" 1 -ATOM 12 C "C1'" . A A 1 3 ? 20.709 53.832 7.157 1.00 64.11 ? 1 A A "C1'" 1 -ATOM 13 N N9 . A A 1 3 ? 19.365 53.380 6.786 1.00 58.95 ? 1 A A N9 1 -ATOM 14 C C8 . A A 1 3 ? 18.557 53.810 5.762 1.00 59.16 ? 1 A A C8 1 -ATOM 15 N N7 . A A 1 3 ? 17.400 53.177 5.712 1.00 64.95 ? 1 A A N7 1 -ATOM 16 C C5 . A A 1 3 ? 17.453 52.274 6.768 1.00 58.36 ? 1 A A C5 1 -ATOM 17 C C6 . A A 1 3 ? 16.550 51.311 7.264 1.00 57.02 ? 1 A A C6 1 -ATOM 18 N N6 . A A 1 3 ? 15.337 51.044 6.762 1.00 61.09 ? 1 A A N6 1 -ATOM 19 N N1 . A A 1 3 ? 16.943 50.601 8.342 1.00 57.48 ? 1 A A N1 1 -ATOM 20 C C2 . A A 1 3 ? 18.153 50.839 8.877 1.00 56.98 ? 1 A A C2 1 -ATOM 21 N N3 . A A 1 3 ? 19.090 51.717 8.508 1.00 62.90 ? 1 A A N3 1 -ATOM 22 C C4 . A A 1 3 ? 18.664 52.407 7.435 1.00 57.51 ? 1 A A C4 1 -ATOM 23 P P . G A 1 4 ? 24.046 54.648 8.553 1.00 72.80 ? 2 G A P 1 -ATOM 24 O OP1 . G A 1 4 ? 25.228 54.074 9.207 1.00 60.33 ? 2 G A OP1 1 -ATOM 25 O OP2 . G A 1 4 ? 22.743 54.396 9.197 1.00 70.29 ? 2 G A OP2 1 -ATOM 26 O "O5'" . G A 1 4 ? 24.302 56.223 8.471 1.00 67.87 ? 2 G A "O5'" 1 -ATOM 27 C "C5'" . G A 1 4 ? 24.386 56.967 9.683 1.00 64.64 ? 2 G A "C5'" 1 -ATOM 28 C "C4'" . G A 1 4 ? 23.864 58.380 9.570 1.00 60.62 ? 2 G A "C4'" 1 -ATOM 29 O "O4'" . G A 1 4 ? 23.176 58.579 8.319 1.00 61.91 ? 2 G A "O4'" 1 -ATOM 30 C "C3'" . G A 1 4 ? 22.844 58.792 10.612 1.00 60.08 ? 2 G A "C3'" 1 -ATOM 31 O "O3'" . G A 1 4 ? 23.429 59.150 11.845 1.00 58.41 ? 2 G A "O3'" 1 -ATOM 32 C "C2'" . G A 1 4 ? 22.125 59.955 9.952 1.00 56.61 ? 2 G A "C2'" 1 -ATOM 33 O "O2'" . G A 1 4 ? 22.816 61.159 10.211 1.00 61.47 ? 2 G A "O2'" 1 -ATOM 34 C "C1'" . G A 1 4 ? 22.223 59.601 8.464 1.00 55.33 ? 2 G A "C1'" 1 -ATOM 35 N N9 . G A 1 4 ? 20.940 59.139 7.907 1.00 57.33 ? 2 G A N9 1 -ATOM 36 C C8 . G A 1 4 ? 20.319 59.702 6.818 1.00 56.77 ? 2 G A C8 1 -ATOM 37 N N7 . G A 1 4 ? 19.189 59.124 6.517 1.00 57.91 ? 2 G A N7 1 -ATOM 38 C C5 . G A 1 4 ? 19.061 58.111 7.464 1.00 51.71 ? 2 G A C5 1 -ATOM 39 C C6 . G A 1 4 ? 18.028 57.164 7.633 1.00 53.25 ? 2 G A C6 1 -ATOM 40 O O6 . G A 1 4 ? 16.998 57.031 6.962 1.00 54.04 ? 2 G A O6 1 -ATOM 41 N N1 . G A 1 4 ? 18.260 56.327 8.713 1.00 49.55 ? 2 G A N1 1 -ATOM 42 C C2 . G A 1 4 ? 19.367 56.388 9.517 1.00 49.83 ? 2 G A C2 1 -ATOM 43 N N2 . G A 1 4 ? 19.399 55.495 10.504 1.00 46.22 ? 2 G A N2 1 -ATOM 44 N N3 . G A 1 4 ? 20.345 57.269 9.378 1.00 54.22 ? 2 G A N3 1 -ATOM 45 C C4 . G A 1 4 ? 20.127 58.109 8.339 1.00 53.30 ? 2 G A C4 1 -ATOM 46 P P . C A 1 5 ? 22.784 58.580 13.196 1.00 59.84 ? 3 C A P 1 -ATOM 47 O OP1 . C A 1 5 ? 22.073 57.338 12.825 1.00 63.88 ? 3 C A OP1 1 -ATOM 48 O OP2 . C A 1 5 ? 21.997 59.650 13.873 1.00 57.34 ? 3 C A OP2 1 -ATOM 49 O "O5'" . C A 1 5 ? 24.046 58.228 14.103 1.00 56.35 ? 3 C A "O5'" 1 -ATOM 50 C "C5'" . C A 1 5 ? 24.834 57.079 13.854 1.00 58.31 ? 3 C A "C5'" 1 -ATOM 51 C "C4'" . C A 1 5 ? 26.177 57.222 14.506 1.00 52.60 ? 3 C A "C4'" 1 -ATOM 52 O "O4'" . C A 1 5 ? 26.947 58.212 13.784 1.00 54.99 ? 3 C A "O4'" 1 -ATOM 53 C "C3'" . C A 1 5 ? 26.148 57.747 15.932 1.00 52.63 ? 3 C A "C3'" 1 -ATOM 54 O "O3'" . C A 1 5 ? 25.917 56.735 16.887 1.00 53.53 ? 3 C A "O3'" 1 -ATOM 55 C "C2'" . C A 1 5 ? 27.512 58.391 16.087 1.00 52.12 ? 3 C A "C2'" 1 -ATOM 56 O "O2'" . C A 1 5 ? 28.490 57.393 16.342 1.00 48.16 ? 3 C A "O2'" 1 -ATOM 57 C "C1'" . C A 1 5 ? 27.748 58.949 14.685 1.00 53.20 ? 3 C A "C1'" 1 -ATOM 58 N N1 . C A 1 5 ? 27.409 60.384 14.554 1.00 52.80 ? 3 C A N1 1 -ATOM 59 C C2 . C A 1 5 ? 28.210 61.317 15.192 1.00 45.35 ? 3 C A C2 1 -ATOM 60 O O2 . C A 1 5 ? 29.142 60.903 15.901 1.00 45.54 ? 3 C A O2 1 -ATOM 61 N N3 . C A 1 5 ? 27.948 62.639 15.080 1.00 45.86 ? 3 C A N3 1 -ATOM 62 C C4 . C A 1 5 ? 26.917 63.010 14.327 1.00 47.36 ? 3 C A C4 1 -ATOM 63 N N4 . C A 1 5 ? 26.676 64.318 14.216 1.00 44.05 ? 3 C A N4 1 -ATOM 64 C C5 . C A 1 5 ? 26.085 62.074 13.640 1.00 50.04 ? 3 C A C5 1 -ATOM 65 C C6 . C A 1 5 ? 26.354 60.774 13.775 1.00 52.13 ? 3 C A C6 1 -ATOM 66 P P . U A 1 6 ? 24.958 57.039 18.138 1.00 58.09 ? 4 U A P 1 -ATOM 67 O OP1 . U A 1 6 ? 24.630 55.763 18.815 1.00 59.34 ? 4 U A OP1 1 -ATOM 68 O OP2 . U A 1 6 ? 23.902 57.949 17.647 1.00 50.71 ? 4 U A OP2 1 -ATOM 69 O "O5'" . U A 1 6 ? 25.901 57.843 19.139 1.00 47.89 ? 4 U A "O5'" 1 -ATOM 70 C "C5'" . U A 1 6 ? 27.127 57.277 19.563 1.00 48.71 ? 4 U A "C5'" 1 -ATOM 71 C "C4'" . U A 1 6 ? 27.965 58.279 20.314 1.00 42.11 ? 4 U A "C4'" 1 -ATOM 72 O "O4'" . U A 1 6 ? 28.490 59.269 19.387 1.00 36.67 ? 4 U A "O4'" 1 -ATOM 73 C "C3'" . U A 1 6 ? 27.245 59.115 21.355 1.00 40.10 ? 4 U A "C3'" 1 -ATOM 74 O "O3'" . U A 1 6 ? 27.010 58.438 22.578 1.00 42.42 ? 4 U A "O3'" 1 -ATOM 75 C "C2'" . U A 1 6 ? 28.170 60.317 21.485 1.00 36.06 ? 4 U A "C2'" 1 -ATOM 76 O "O2'" . U A 1 6 ? 29.356 59.968 22.173 1.00 32.85 ? 4 U A "O2'" 1 -ATOM 77 C "C1'" . U A 1 6 ? 28.577 60.522 20.036 1.00 38.80 ? 4 U A "C1'" 1 -ATOM 78 N N1 . U A 1 6 ? 27.729 61.502 19.309 1.00 33.89 ? 4 U A N1 1 -ATOM 79 C C2 . U A 1 6 ? 28.059 62.814 19.551 1.00 34.14 ? 4 U A C2 1 -ATOM 80 O O2 . U A 1 6 ? 28.943 63.152 20.350 1.00 29.93 ? 4 U A O2 1 -ATOM 81 N N3 . U A 1 6 ? 27.332 63.719 18.841 1.00 36.43 ? 4 U A N3 1 -ATOM 82 C C4 . U A 1 6 ? 26.350 63.458 17.931 1.00 35.56 ? 4 U A C4 1 -ATOM 83 O O4 . U A 1 6 ? 25.836 64.435 17.393 1.00 33.75 ? 4 U A O4 1 -ATOM 84 C C5 . U A 1 6 ? 26.055 62.065 17.716 1.00 43.28 ? 4 U A C5 1 -ATOM 85 C C6 . U A 1 6 ? 26.756 61.147 18.402 1.00 38.91 ? 4 U A C6 1 -ATOM 86 P P . C A 1 7 ? 25.743 58.818 23.488 1.00 52.31 ? 5 C A P 1 -ATOM 87 O OP1 . C A 1 7 ? 25.794 57.886 24.621 1.00 43.69 ? 5 C A OP1 1 -ATOM 88 O OP2 . C A 1 7 ? 24.499 59.103 22.731 1.00 48.46 ? 5 C A OP2 1 -ATOM 89 O "O5'" . C A 1 7 ? 26.085 60.257 24.083 1.00 43.96 ? 5 C A "O5'" 1 -ATOM 90 C "C5'" . C A 1 7 ? 27.165 60.407 24.969 1.00 36.58 ? 5 C A "C5'" 1 -ATOM 91 C "C4'" . C A 1 7 ? 27.555 61.858 25.137 1.00 43.36 ? 5 C A "C4'" 1 -ATOM 92 O "O4'" . C A 1 7 ? 27.936 62.473 23.873 1.00 38.27 ? 5 C A "O4'" 1 -ATOM 93 C "C3'" . C A 1 7 ? 26.489 62.794 25.668 1.00 37.68 ? 5 C A "C3'" 1 -ATOM 94 O "O3'" . C A 1 7 ? 26.284 62.642 27.052 1.00 34.09 ? 5 C A "O3'" 1 -ATOM 95 C "C2'" . C A 1 7 ? 27.091 64.141 25.324 1.00 37.17 ? 5 C A "C2'" 1 -ATOM 96 O "O2'" . C A 1 7 ? 28.186 64.344 26.202 1.00 37.52 ? 5 C A "O2'" 1 -ATOM 97 C "C1'" . C A 1 7 ? 27.636 63.854 23.922 1.00 35.84 ? 5 C A "C1'" 1 -ATOM 98 N N1 . C A 1 7 ? 26.641 64.165 22.875 1.00 34.51 ? 5 C A N1 1 -ATOM 99 C C2 . C A 1 7 ? 26.637 65.510 22.496 1.00 33.52 ? 5 C A C2 1 -ATOM 100 O O2 . C A 1 7 ? 27.425 66.287 23.052 1.00 30.63 ? 5 C A O2 1 -ATOM 101 N N3 . C A 1 7 ? 25.775 65.931 21.583 1.00 29.87 ? 5 C A N3 1 -ATOM 102 C C4 . C A 1 7 ? 24.935 65.064 21.011 1.00 29.86 ? 5 C A C4 1 -ATOM 103 N N4 . C A 1 7 ? 24.137 65.618 20.106 1.00 30.06 ? 5 C A N4 1 -ATOM 104 C C5 . C A 1 7 ? 24.884 63.665 21.349 1.00 30.84 ? 5 C A C5 1 -ATOM 105 C C6 . C A 1 7 ? 25.776 63.255 22.295 1.00 32.40 ? 5 C A C6 1 -ATOM 106 P P . G A 1 8 ? 24.840 63.023 27.662 1.00 37.81 ? 6 G A P 1 -ATOM 107 O OP1 . G A 1 8 ? 24.937 62.400 29.012 1.00 39.64 ? 6 G A OP1 1 -ATOM 108 O OP2 . G A 1 8 ? 23.757 62.792 26.731 1.00 38.42 ? 6 G A OP2 1 -ATOM 109 O "O5'" . G A 1 8 ? 24.890 64.618 27.771 1.00 35.04 ? 6 G A "O5'" 1 -ATOM 110 C "C5'" . G A 1 8 ? 25.944 65.259 28.472 1.00 32.89 ? 6 G A "C5'" 1 -ATOM 111 C "C4'" . G A 1 8 ? 25.955 66.742 28.203 1.00 33.35 ? 6 G A "C4'" 1 -ATOM 112 O "O4'" . G A 1 8 ? 26.272 66.965 26.808 1.00 29.81 ? 6 G A "O4'" 1 -ATOM 113 C "C3'" . G A 1 8 ? 24.626 67.488 28.393 1.00 28.07 ? 6 G A "C3'" 1 -ATOM 114 O "O3'" . G A 1 8 ? 24.329 67.836 29.738 1.00 33.22 ? 6 G A "O3'" 1 -ATOM 115 C "C2'" . G A 1 8 ? 24.798 68.684 27.505 1.00 31.44 ? 6 G A "C2'" 1 -ATOM 116 O "O2'" . G A 1 8 ? 25.648 69.640 28.111 1.00 30.58 ? 6 G A "O2'" 1 -ATOM 117 C "C1'" . G A 1 8 ? 25.555 68.088 26.337 1.00 31.45 ? 6 G A "C1'" 1 -ATOM 118 N N9 . G A 1 8 ? 24.649 67.682 25.253 1.00 31.10 ? 6 G A N9 1 -ATOM 119 C C8 . G A 1 8 ? 24.216 66.417 24.951 1.00 28.94 ? 6 G A C8 1 -ATOM 120 N N7 . G A 1 8 ? 23.425 66.428 23.903 1.00 31.21 ? 6 G A N7 1 -ATOM 121 C C5 . G A 1 8 ? 23.333 67.759 23.495 1.00 29.27 ? 6 G A C5 1 -ATOM 122 C C6 . G A 1 8 ? 22.631 68.374 22.435 1.00 24.09 ? 6 G A C6 1 -ATOM 123 O O6 . G A 1 8 ? 21.898 67.901 21.523 1.00 25.25 ? 6 G A O6 1 -ATOM 124 N N1 . G A 1 8 ? 22.865 69.748 22.416 1.00 25.14 ? 6 G A N1 1 -ATOM 125 C C2 . G A 1 8 ? 23.635 70.435 23.340 1.00 24.98 ? 6 G A C2 1 -ATOM 126 N N2 . G A 1 8 ? 23.717 71.755 23.190 1.00 22.77 ? 6 G A N2 1 -ATOM 127 N N3 . G A 1 8 ? 24.281 69.857 24.334 1.00 28.78 ? 6 G A N3 1 -ATOM 128 C C4 . G A 1 8 ? 24.119 68.533 24.326 1.00 25.34 ? 6 G A C4 1 -ATOM 129 P P . C A 1 9 ? 22.793 67.912 30.243 1.00 34.43 ? 7 C A P 1 -ATOM 130 O OP1 . C A 1 9 ? 22.797 67.999 31.731 1.00 34.12 ? 7 C A OP1 1 -ATOM 131 O OP2 . C A 1 9 ? 21.983 66.822 29.644 1.00 33.88 ? 7 C A OP2 1 -ATOM 132 O "O5'" . C A 1 9 ? 22.278 69.258 29.596 1.00 30.50 ? 7 C A "O5'" 1 -ATOM 133 C "C5'" . C A 1 9 ? 22.861 70.501 29.984 1.00 29.79 ? 7 C A "C5'" 1 -ATOM 134 C "C4'" . C A 1 9 ? 22.446 71.601 29.055 1.00 28.05 ? 7 C A "C4'" 1 -ATOM 135 O "O4'" . C A 1 9 ? 22.824 71.251 27.699 1.00 28.26 ? 7 C A "O4'" 1 -ATOM 136 C "C3'" . C A 1 9 ? 20.942 71.832 28.943 1.00 26.20 ? 7 C A "C3'" 1 -ATOM 137 O "O3'" . C A 1 9 ? 20.407 72.578 29.996 1.00 28.35 ? 7 C A "O3'" 1 -ATOM 138 C "C2'" . C A 1 9 ? 20.834 72.538 27.614 1.00 25.76 ? 7 C A "C2'" 1 -ATOM 139 O "O2'" . C A 1 9 ? 21.235 73.871 27.749 1.00 34.45 ? 7 C A "O2'" 1 -ATOM 140 C "C1'" . C A 1 9 ? 21.867 71.769 26.789 1.00 29.37 ? 7 C A "C1'" 1 -ATOM 141 N N1 . C A 1 9 ? 21.211 70.632 26.065 1.00 23.97 ? 7 C A N1 1 -ATOM 142 C C2 . C A 1 9 ? 20.602 70.901 24.864 1.00 23.76 ? 7 C A C2 1 -ATOM 143 O O2 . C A 1 9 ? 20.581 72.053 24.496 1.00 23.63 ? 7 C A O2 1 -ATOM 144 N N3 . C A 1 9 ? 19.966 69.929 24.113 1.00 27.88 ? 7 C A N3 1 -ATOM 145 C C4 . C A 1 9 ? 19.973 68.695 24.556 1.00 28.24 ? 7 C A C4 1 -ATOM 146 N N4 . C A 1 9 ? 19.342 67.809 23.776 1.00 28.53 ? 7 C A N4 1 -ATOM 147 C C5 . C A 1 9 ? 20.618 68.360 25.790 1.00 30.74 ? 7 C A C5 1 -ATOM 148 C C6 . C A 1 9 ? 21.222 69.339 26.510 1.00 23.16 ? 7 C A C6 1 -ATOM 149 P P . C A 1 10 ? 18.862 72.387 30.416 1.00 28.77 ? 8 C A P 1 -ATOM 150 O OP1 . C A 1 10 ? 18.760 73.104 31.696 1.00 27.76 ? 8 C A OP1 1 -ATOM 151 O OP2 . C A 1 10 ? 18.439 70.972 30.348 1.00 27.35 ? 8 C A OP2 1 -ATOM 152 O "O5'" . C A 1 10 ? 18.099 73.161 29.266 1.00 22.90 ? 8 C A "O5'" 1 -ATOM 153 C "C5'" . C A 1 10 ? 18.307 74.539 29.034 1.00 28.32 ? 8 C A "C5'" 1 -ATOM 154 C "C4'" . C A 1 10 ? 17.627 74.977 27.777 1.00 27.96 ? 8 C A "C4'" 1 -ATOM 155 O "O4'" . C A 1 10 ? 18.116 74.226 26.635 1.00 22.14 ? 8 C A "O4'" 1 -ATOM 156 C "C3'" . C A 1 10 ? 16.128 74.721 27.767 1.00 25.17 ? 8 C A "C3'" 1 -ATOM 157 O "O3'" . C A 1 10 ? 15.453 75.679 28.567 1.00 26.45 ? 8 C A "O3'" 1 -ATOM 158 C "C2'" . C A 1 10 ? 15.809 74.729 26.272 1.00 21.45 ? 8 C A "C2'" 1 -ATOM 159 O "O2'" . C A 1 10 ? 15.668 76.049 25.780 1.00 26.24 ? 8 C A "O2'" 1 -ATOM 160 C "C1'" . C A 1 10 ? 17.083 74.081 25.675 1.00 28.27 ? 8 C A "C1'" 1 -ATOM 161 N N1 . C A 1 10 ? 16.892 72.609 25.422 1.00 22.14 ? 8 C A N1 1 -ATOM 162 C C2 . C A 1 10 ? 16.397 72.148 24.208 1.00 19.54 ? 8 C A C2 1 -ATOM 163 O O2 . C A 1 10 ? 16.066 72.973 23.317 1.00 24.62 ? 8 C A O2 1 -ATOM 164 N N3 . C A 1 10 ? 16.248 70.813 24.017 1.00 21.97 ? 8 C A N3 1 -ATOM 165 C C4 . C A 1 10 ? 16.543 69.956 24.982 1.00 21.64 ? 8 C A C4 1 -ATOM 166 N N4 . C A 1 10 ? 16.323 68.640 24.784 1.00 27.18 ? 8 C A N4 1 -ATOM 167 C C5 . C A 1 10 ? 17.063 70.399 26.232 1.00 23.43 ? 8 C A C5 1 -ATOM 168 C C6 . C A 1 10 ? 17.190 71.710 26.410 1.00 21.21 ? 8 C A C6 1 -ATOM 169 P P . A A 1 11 ? 14.054 75.313 29.270 1.00 28.73 ? 9 A A P 1 -ATOM 170 O OP1 . A A 1 11 ? 13.378 76.533 29.782 1.00 24.84 ? 9 A A OP1 1 -ATOM 171 O OP2 . A A 1 11 ? 14.285 74.141 30.149 1.00 26.88 ? 9 A A OP2 1 -ATOM 172 O "O5'" . A A 1 11 ? 13.202 74.957 28.021 1.00 27.09 ? 9 A A "O5'" 1 -ATOM 173 C "C5'" . A A 1 11 ? 11.882 74.413 28.095 1.00 28.74 ? 9 A A "C5'" 1 -ATOM 174 C "C4'" . A A 1 11 ? 11.449 74.298 26.666 1.00 25.57 ? 9 A A "C4'" 1 -ATOM 175 O "O4'" . A A 1 11 ? 10.196 73.557 26.537 1.00 23.14 ? 9 A A "O4'" 1 -ATOM 176 C "C3'" . A A 1 11 ? 11.223 75.657 26.009 1.00 22.03 ? 9 A A "C3'" 1 -ATOM 177 O "O3'" . A A 1 11 ? 11.468 75.550 24.597 1.00 27.00 ? 9 A A "O3'" 1 -ATOM 178 C "C2'" . A A 1 11 ? 9.727 75.863 26.236 1.00 24.03 ? 9 A A "C2'" 1 -ATOM 179 O "O2'" . A A 1 11 ? 9.137 76.789 25.350 1.00 25.51 ? 9 A A "O2'" 1 -ATOM 180 C "C1'" . A A 1 11 ? 9.206 74.435 25.989 1.00 22.10 ? 9 A A "C1'" 1 -ATOM 181 N N9 . A A 1 11 ? 7.979 74.156 26.680 1.00 19.68 ? 9 A A N9 1 -ATOM 182 C C8 . A A 1 11 ? 6.832 73.734 26.053 1.00 23.85 ? 9 A A C8 1 -ATOM 183 N N7 . A A 1 11 ? 5.849 73.553 26.903 1.00 23.07 ? 9 A A N7 1 -ATOM 184 C C5 . A A 1 11 ? 6.367 73.815 28.157 1.00 22.82 ? 9 A A C5 1 -ATOM 185 C C6 . A A 1 11 ? 5.790 73.767 29.436 1.00 23.62 ? 9 A A C6 1 -ATOM 186 N N6 . A A 1 11 ? 4.507 73.371 29.676 1.00 22.83 ? 9 A A N6 1 -ATOM 187 N N1 . A A 1 11 ? 6.599 74.090 30.479 1.00 30.01 ? 9 A A N1 1 -ATOM 188 C C2 . A A 1 11 ? 7.879 74.436 30.236 1.00 29.40 ? 9 A A C2 1 -ATOM 189 N N3 . A A 1 11 ? 8.500 74.517 29.061 1.00 22.50 ? 9 A A N3 1 -ATOM 190 C C4 . A A 1 11 ? 7.711 74.187 28.041 1.00 22.49 ? 9 A A C4 1 -ATOM 191 P P . G A 1 12 ? 12.808 76.148 23.909 1.00 28.05 ? 10 G A P 1 -ATOM 192 O OP1 . G A 1 12 ? 13.361 74.840 23.372 1.00 23.22 ? 10 G A OP1 1 -ATOM 193 O OP2 . G A 1 12 ? 13.475 77.046 24.891 1.00 22.80 ? 10 G A OP2 1 -ATOM 194 O "O5'" . G A 1 12 ? 12.238 76.918 22.648 1.00 31.04 ? 10 G A "O5'" 1 -ATOM 195 C "C5'" . G A 1 12 ? 11.284 76.245 21.836 1.00 32.01 ? 10 G A "C5'" 1 -ATOM 196 C "C4'" . G A 1 12 ? 10.188 77.141 21.304 1.00 32.30 ? 10 G A "C4'" 1 -ATOM 197 O "O4'" . G A 1 12 ? 9.277 77.556 22.357 1.00 32.47 ? 10 G A "O4'" 1 -ATOM 198 C "C3'" . G A 1 12 ? 10.659 78.424 20.629 1.00 33.24 ? 10 G A "C3'" 1 -ATOM 199 O "O3'" . G A 1 12 ? 9.719 78.711 19.620 1.00 36.01 ? 10 G A "O3'" 1 -ATOM 200 C "C2'" . G A 1 12 ? 10.476 79.449 21.730 1.00 29.94 ? 10 G A "C2'" 1 -ATOM 201 O "O2'" . G A 1 12 ? 10.359 80.756 21.251 1.00 37.30 ? 10 G A "O2'" 1 -ATOM 202 C "C1'" . G A 1 12 ? 9.149 78.969 22.315 1.00 30.00 ? 10 G A "C1'" 1 -ATOM 203 N N9 . G A 1 12 ? 8.846 79.476 23.658 1.00 27.22 ? 10 G A N9 1 -ATOM 204 C C8 . G A 1 12 ? 9.743 79.765 24.647 1.00 20.88 ? 10 G A C8 1 -ATOM 205 N N7 . G A 1 12 ? 9.141 80.193 25.738 1.00 22.85 ? 10 G A N7 1 -ATOM 206 C C5 . G A 1 12 ? 7.771 80.182 25.467 1.00 24.05 ? 10 G A C5 1 -ATOM 207 C C6 . G A 1 12 ? 6.625 80.532 26.248 1.00 26.82 ? 10 G A C6 1 -ATOM 208 O O6 . G A 1 12 ? 6.535 80.942 27.411 1.00 28.65 ? 10 G A O6 1 -ATOM 209 N N1 . G A 1 12 ? 5.439 80.358 25.550 1.00 30.19 ? 10 G A N1 1 -ATOM 210 C C2 . G A 1 12 ? 5.377 79.915 24.257 1.00 29.28 ? 10 G A C2 1 -ATOM 211 N N2 . G A 1 12 ? 4.156 79.787 23.731 1.00 26.90 ? 10 G A N2 1 -ATOM 212 N N3 . G A 1 12 ? 6.442 79.564 23.532 1.00 28.87 ? 10 G A N3 1 -ATOM 213 C C4 . G A 1 12 ? 7.596 79.743 24.179 1.00 25.22 ? 10 G A C4 1 -ATOM 214 P P . U A 1 13 ? 10.156 79.408 18.247 1.00 40.08 ? 11 U A P 1 -ATOM 215 O OP1 . U A 1 13 ? 11.633 79.391 18.192 1.00 42.98 ? 11 U A OP1 1 -ATOM 216 O OP2 . U A 1 13 ? 9.424 80.696 18.104 1.00 43.93 ? 11 U A OP2 1 -ATOM 217 O "O5'" . U A 1 13 ? 9.456 78.462 17.169 1.00 41.72 ? 11 U A "O5'" 1 -ATOM 218 C "C5'" . U A 1 13 ? 9.781 77.072 17.067 1.00 38.30 ? 11 U A "C5'" 1 -ATOM 219 C "C4'" . U A 1 13 ? 8.638 76.310 16.459 1.00 42.97 ? 11 U A "C4'" 1 -ATOM 220 O "O4'" . U A 1 13 ? 7.628 76.116 17.485 1.00 39.03 ? 11 U A "O4'" 1 -ATOM 221 C "C3'" . U A 1 13 ? 7.930 77.025 15.297 1.00 44.48 ? 11 U A "C3'" 1 -ATOM 222 O "O3'" . U A 1 13 ? 7.349 76.090 14.388 1.00 51.26 ? 11 U A "O3'" 1 -ATOM 223 C "C2'" . U A 1 13 ? 6.756 77.687 15.989 1.00 45.76 ? 11 U A "C2'" 1 -ATOM 224 O "O2'" . U A 1 13 ? 5.664 77.912 15.131 1.00 47.28 ? 11 U A "O2'" 1 -ATOM 225 C "C1'" . U A 1 13 ? 6.396 76.626 17.020 1.00 40.71 ? 11 U A "C1'" 1 -ATOM 226 N N1 . U A 1 13 ? 5.605 77.120 18.157 1.00 40.33 ? 11 U A N1 1 -ATOM 227 C C2 . U A 1 13 ? 4.237 76.950 18.056 1.00 42.95 ? 11 U A C2 1 -ATOM 228 O O2 . U A 1 13 ? 3.700 76.438 17.084 1.00 42.95 ? 11 U A O2 1 -ATOM 229 N N3 . U A 1 13 ? 3.530 77.384 19.137 1.00 41.56 ? 11 U A N3 1 -ATOM 230 C C4 . U A 1 13 ? 4.076 77.977 20.265 1.00 38.07 ? 11 U A C4 1 -ATOM 231 O O4 . U A 1 13 ? 3.341 78.322 21.176 1.00 33.00 ? 11 U A O4 1 -ATOM 232 C C5 . U A 1 13 ? 5.505 78.109 20.292 1.00 35.35 ? 11 U A C5 1 -ATOM 233 C C6 . U A 1 13 ? 6.200 77.693 19.237 1.00 35.40 ? 11 U A C6 1 -ATOM 234 P P . U A 1 14 ? 8.217 75.213 13.361 1.00 57.10 ? 12 U A P 1 -ATOM 235 O OP1 . U A 1 14 ? 9.648 75.583 13.537 1.00 48.04 ? 12 U A OP1 1 -ATOM 236 O OP2 . U A 1 14 ? 7.535 75.401 12.052 1.00 60.57 ? 12 U A OP2 1 -ATOM 237 O "O5'" . U A 1 14 ? 7.885 73.705 13.803 1.00 59.87 ? 12 U A "O5'" 1 -ATOM 238 C "C5'" . U A 1 14 ? 8.742 72.988 14.683 1.00 53.45 ? 12 U A "C5'" 1 -ATOM 239 C "C4'" . U A 1 14 ? 8.085 72.415 15.945 1.00 48.59 ? 12 U A "C4'" 1 -ATOM 240 O "O4'" . U A 1 14 ? 7.135 73.306 16.600 1.00 41.87 ? 12 U A "O4'" 1 -ATOM 241 C "C3'" . U A 1 14 ? 7.396 71.039 15.887 1.00 46.20 ? 12 U A "C3'" 1 -ATOM 242 O "O3'" . U A 1 14 ? 8.220 70.064 16.496 1.00 43.19 ? 12 U A "O3'" 1 -ATOM 243 C "C2'" . U A 1 14 ? 6.139 71.206 16.764 1.00 40.30 ? 12 U A "C2'" 1 -ATOM 244 O "O2'" . U A 1 14 ? 5.956 70.181 17.714 1.00 45.60 ? 12 U A "O2'" 1 -ATOM 245 C "C1'" . U A 1 14 ? 6.394 72.525 17.492 1.00 42.85 ? 12 U A "C1'" 1 -ATOM 246 N N1 . U A 1 14 ? 5.169 73.199 17.987 1.00 41.48 ? 12 U A N1 1 -ATOM 247 C C2 . U A 1 14 ? 5.295 73.845 19.219 1.00 40.11 ? 12 U A C2 1 -ATOM 248 O O2 . U A 1 14 ? 6.373 73.945 19.835 1.00 37.92 ? 12 U A O2 1 -ATOM 249 N N3 . U A 1 14 ? 4.122 74.396 19.690 1.00 39.72 ? 12 U A N3 1 -ATOM 250 C C4 . U A 1 14 ? 2.858 74.338 19.062 1.00 42.74 ? 12 U A C4 1 -ATOM 251 O O4 . U A 1 14 ? 1.903 74.907 19.599 1.00 39.95 ? 12 U A O4 1 -ATOM 252 C C5 . U A 1 14 ? 2.809 73.617 17.820 1.00 45.68 ? 12 U A C5 1 -ATOM 253 C C6 . U A 1 14 ? 3.955 73.071 17.341 1.00 43.86 ? 12 U A C6 1 -ATOM 254 P P . A A 1 15 ? 9.031 69.055 15.545 1.00 45.29 ? 13 A A P 1 -ATOM 255 O OP1 . A A 1 15 ? 9.427 69.832 14.320 1.00 44.92 ? 13 A A OP1 1 -ATOM 256 O OP2 . A A 1 15 ? 8.263 67.746 15.481 1.00 39.97 ? 13 A A OP2 1 -ATOM 257 O "O5'" . A A 1 15 ? 10.377 68.808 16.369 1.00 39.74 ? 13 A A "O5'" 1 -ATOM 258 C "C5'" . A A 1 15 ? 11.251 69.896 16.680 1.00 37.31 ? 13 A A "C5'" 1 -ATOM 259 C "C4'" . A A 1 15 ? 12.694 69.442 16.670 1.00 35.63 ? 13 A A "C4'" 1 -ATOM 260 O "O4'" . A A 1 15 ? 12.844 68.310 17.580 1.00 32.27 ? 13 A A "O4'" 1 -ATOM 261 C "C3'" . A A 1 15 ? 13.178 68.944 15.330 1.00 37.65 ? 13 A A "C3'" 1 -ATOM 262 O "O3'" . A A 1 15 ? 14.598 69.071 15.362 1.00 42.29 ? 13 A A "O3'" 1 -ATOM 263 C "C2'" . A A 1 15 ? 12.786 67.460 15.412 1.00 34.18 ? 13 A A "C2'" 1 -ATOM 264 O "O2'" . A A 1 15 ? 13.396 66.604 14.469 1.00 40.03 ? 13 A A "O2'" 1 -ATOM 265 C "C1'" . A A 1 15 ? 13.204 67.153 16.843 1.00 32.00 ? 13 A A "C1'" 1 -ATOM 266 N N9 . A A 1 15 ? 12.546 66.006 17.459 1.00 32.10 ? 13 A A N9 1 -ATOM 267 C C8 . A A 1 15 ? 11.234 65.616 17.332 1.00 32.50 ? 13 A A C8 1 -ATOM 268 N N7 . A A 1 15 ? 10.953 64.553 18.040 1.00 30.61 ? 13 A A N7 1 -ATOM 269 C C5 . A A 1 15 ? 12.108 64.248 18.690 1.00 29.24 ? 13 A A C5 1 -ATOM 270 C C6 . A A 1 15 ? 12.404 63.206 19.551 1.00 30.63 ? 13 A A C6 1 -ATOM 271 N N6 . A A 1 15 ? 11.465 62.339 19.908 1.00 32.28 ? 13 A A N6 1 -ATOM 272 N N1 . A A 1 15 ? 13.643 63.129 20.040 1.00 34.23 ? 13 A A N1 1 -ATOM 273 C C2 . A A 1 15 ? 14.545 64.054 19.642 1.00 32.61 ? 13 A A C2 1 -ATOM 274 N N3 . A A 1 15 ? 14.367 65.081 18.786 1.00 30.22 ? 13 A A N3 1 -ATOM 275 C C4 . A A 1 15 ? 13.118 65.124 18.345 1.00 30.58 ? 13 A A C4 1 -ATOM 276 P P . G A 1 16 ? 15.446 69.756 14.181 1.00 36.47 ? 14 G A P 1 -ATOM 277 O OP1 . G A 1 16 ? 14.535 70.028 13.048 1.00 39.51 ? 14 G A OP1 1 -ATOM 278 O OP2 . G A 1 16 ? 16.671 68.904 14.070 1.00 34.53 ? 14 G A OP2 1 -ATOM 279 O "O5'" . G A 1 16 ? 15.844 71.163 14.775 1.00 35.68 ? 14 G A "O5'" 1 -ATOM 280 C "C5'" . G A 1 16 ? 14.900 72.226 14.822 1.00 33.13 ? 14 G A "C5'" 1 -ATOM 281 C "C4'" . G A 1 16 ? 15.290 73.186 15.911 1.00 37.60 ? 14 G A "C4'" 1 -ATOM 282 O "O4'" . G A 1 16 ? 14.917 72.607 17.182 1.00 33.74 ? 14 G A "O4'" 1 -ATOM 283 C "C3'" . G A 1 16 ? 16.788 73.424 16.058 1.00 33.99 ? 14 G A "C3'" 1 -ATOM 284 O "O3'" . G A 1 16 ? 17.298 74.373 15.149 1.00 38.50 ? 14 G A "O3'" 1 -ATOM 285 C "C2'" . G A 1 16 ? 16.905 73.844 17.509 1.00 31.39 ? 14 G A "C2'" 1 -ATOM 286 O "O2'" . G A 1 16 ? 16.471 75.174 17.679 1.00 32.15 ? 14 G A "O2'" 1 -ATOM 287 C "C1'" . G A 1 16 ? 15.844 72.964 18.162 1.00 29.55 ? 14 G A "C1'" 1 -ATOM 288 N N9 . G A 1 16 ? 16.368 71.732 18.730 1.00 30.01 ? 14 G A N9 1 -ATOM 289 C C8 . G A 1 16 ? 16.028 70.489 18.266 1.00 31.58 ? 14 G A C8 1 -ATOM 290 N N7 . G A 1 16 ? 16.564 69.562 18.980 1.00 30.37 ? 14 G A N7 1 -ATOM 291 C C5 . G A 1 16 ? 17.280 70.253 19.958 1.00 26.45 ? 14 G A C5 1 -ATOM 292 C C6 . G A 1 16 ? 18.083 69.745 20.994 1.00 24.34 ? 14 G A C6 1 -ATOM 293 O O6 . G A 1 16 ? 18.252 68.549 21.285 1.00 25.39 ? 14 G A O6 1 -ATOM 294 N N1 . G A 1 16 ? 18.620 70.746 21.796 1.00 24.55 ? 14 G A N1 1 -ATOM 295 C C2 . G A 1 16 ? 18.449 72.097 21.556 1.00 28.69 ? 14 G A C2 1 -ATOM 296 N N2 . G A 1 16 ? 19.064 72.931 22.408 1.00 26.11 ? 14 G A N2 1 -ATOM 297 N N3 . G A 1 16 ? 17.714 72.584 20.562 1.00 30.41 ? 14 G A N3 1 -ATOM 298 C C4 . G A 1 16 ? 17.151 71.601 19.830 1.00 27.79 ? 14 G A C4 1 -ATOM 299 P P . C A 1 17 ? 18.794 74.246 14.570 1.00 39.44 ? 15 C A P 1 -ATOM 300 O OP1 . C A 1 17 ? 18.790 75.191 13.444 1.00 40.65 ? 15 C A OP1 1 -ATOM 301 O OP2 . C A 1 17 ? 19.208 72.869 14.290 1.00 35.52 ? 15 C A OP2 1 -ATOM 302 O "O5'" . C A 1 17 ? 19.734 74.736 15.768 1.00 35.84 ? 15 C A "O5'" 1 -ATOM 303 C "C5'" . C A 1 17 ? 19.575 76.014 16.350 1.00 35.63 ? 15 C A "C5'" 1 -ATOM 304 C "C4'" . C A 1 17 ? 20.447 76.161 17.564 1.00 38.20 ? 15 C A "C4'" 1 -ATOM 305 O "O4'" . C A 1 17 ? 19.902 75.327 18.632 1.00 35.95 ? 15 C A "O4'" 1 -ATOM 306 C "C3'" . C A 1 17 ? 21.874 75.636 17.403 1.00 38.77 ? 15 C A "C3'" 1 -ATOM 307 O "O3'" . C A 1 17 ? 22.753 76.499 16.709 1.00 38.47 ? 15 C A "O3'" 1 -ATOM 308 C "C2'" . C A 1 17 ? 22.281 75.332 18.832 1.00 36.11 ? 15 C A "C2'" 1 -ATOM 309 O "O2'" . C A 1 17 ? 22.617 76.501 19.558 1.00 37.35 ? 15 C A "O2'" 1 -ATOM 310 C "C1'" . C A 1 17 ? 20.970 74.782 19.400 1.00 34.66 ? 15 C A "C1'" 1 -ATOM 311 N N1 . C A 1 17 ? 20.944 73.314 19.314 1.00 29.64 ? 15 C A N1 1 -ATOM 312 C C2 . C A 1 17 ? 21.601 72.568 20.293 1.00 30.80 ? 15 C A C2 1 -ATOM 313 O O2 . C A 1 17 ? 22.184 73.132 21.219 1.00 30.13 ? 15 C A O2 1 -ATOM 314 N N3 . C A 1 17 ? 21.556 71.217 20.263 1.00 29.76 ? 15 C A N3 1 -ATOM 315 C C4 . C A 1 17 ? 20.944 70.601 19.262 1.00 29.27 ? 15 C A C4 1 -ATOM 316 N N4 . C A 1 17 ? 20.948 69.255 19.278 1.00 26.82 ? 15 C A N4 1 -ATOM 317 C C5 . C A 1 17 ? 20.297 71.333 18.241 1.00 30.98 ? 15 C A C5 1 -ATOM 318 C C6 . C A 1 17 ? 20.306 72.668 18.287 1.00 31.90 ? 15 C A C6 1 -ATOM 319 P P . G A 1 18 ? 24.080 75.927 15.978 1.00 38.21 ? 16 G A P 1 -ATOM 320 O OP1 . G A 1 18 ? 24.628 77.150 15.362 1.00 45.79 ? 16 G A OP1 1 -ATOM 321 O OP2 . G A 1 18 ? 23.854 74.770 15.054 1.00 40.90 ? 16 G A OP2 1 -ATOM 322 O "O5'" . G A 1 18 ? 25.031 75.477 17.151 1.00 30.84 ? 16 G A "O5'" 1 -ATOM 323 C "C5'" . G A 1 18 ? 25.483 76.418 18.116 1.00 35.11 ? 16 G A "C5'" 1 -ATOM 324 C "C4'" . G A 1 18 ? 26.256 75.751 19.223 1.00 35.00 ? 16 G A "C4'" 1 -ATOM 325 O "O4'" . G A 1 18 ? 25.403 74.900 20.043 1.00 35.57 ? 16 G A "O4'" 1 -ATOM 326 C "C3'" . G A 1 18 ? 27.379 74.824 18.815 1.00 32.09 ? 16 G A "C3'" 1 -ATOM 327 O "O3'" . G A 1 18 ? 28.521 75.544 18.402 1.00 35.94 ? 16 G A "O3'" 1 -ATOM 328 C "C2'" . G A 1 18 ? 27.609 74.061 20.110 1.00 30.14 ? 16 G A "C2'" 1 -ATOM 329 O "O2'" . G A 1 18 ? 28.221 74.922 21.055 1.00 32.06 ? 16 G A "O2'" 1 -ATOM 330 C "C1'" . G A 1 18 ? 26.177 73.856 20.585 1.00 32.37 ? 16 G A "C1'" 1 -ATOM 331 N N9 . G A 1 18 ? 25.625 72.618 20.058 1.00 34.52 ? 16 G A N9 1 -ATOM 332 C C8 . G A 1 18 ? 24.813 72.587 18.974 1.00 31.47 ? 16 G A C8 1 -ATOM 333 N N7 . G A 1 18 ? 24.477 71.355 18.734 1.00 27.77 ? 16 G A N7 1 -ATOM 334 C C5 . G A 1 18 ? 25.096 70.596 19.689 1.00 28.34 ? 16 G A C5 1 -ATOM 335 C C6 . G A 1 18 ? 25.026 69.201 19.884 1.00 26.25 ? 16 G A C6 1 -ATOM 336 O O6 . G A 1 18 ? 24.358 68.434 19.173 1.00 27.79 ? 16 G A O6 1 -ATOM 337 N N1 . G A 1 18 ? 25.779 68.793 20.970 1.00 27.34 ? 16 G A N1 1 -ATOM 338 C C2 . G A 1 18 ? 26.518 69.623 21.753 1.00 29.89 ? 16 G A C2 1 -ATOM 339 N N2 . G A 1 18 ? 27.220 69.063 22.753 1.00 28.25 ? 16 G A N2 1 -ATOM 340 N N3 . G A 1 18 ? 26.559 70.943 21.584 1.00 30.12 ? 16 G A N3 1 -ATOM 341 C C4 . G A 1 18 ? 25.833 71.345 20.522 1.00 28.00 ? 16 G A C4 1 -ATOM 342 P P . A A 1 19 ? 29.618 74.870 17.455 1.00 37.63 ? 17 A A P 1 -ATOM 343 O OP1 . A A 1 19 ? 30.584 75.959 17.140 1.00 43.59 ? 17 A A OP1 1 -ATOM 344 O OP2 . A A 1 19 ? 29.038 74.059 16.385 1.00 30.06 ? 17 A A OP2 1 -ATOM 345 O "O5'" . A A 1 19 ? 30.267 73.744 18.372 1.00 34.99 ? 17 A A "O5'" 1 -ATOM 346 C "C5'" . A A 1 19 ? 31.022 74.091 19.525 1.00 38.87 ? 17 A A "C5'" 1 -ATOM 347 C "C4'" . A A 1 19 ? 31.452 72.845 20.266 1.00 35.04 ? 17 A A "C4'" 1 -ATOM 348 O "O4'" . A A 1 19 ? 30.295 72.114 20.752 1.00 38.78 ? 17 A A "O4'" 1 -ATOM 349 C "C3'" . A A 1 19 ? 32.177 71.813 19.424 1.00 34.44 ? 17 A A "C3'" 1 -ATOM 350 O "O3'" . A A 1 19 ? 33.535 72.170 19.208 1.00 47.53 ? 17 A A "O3'" 1 -ATOM 351 C "C2'" . A A 1 19 ? 32.013 70.558 20.262 1.00 34.65 ? 17 A A "C2'" 1 -ATOM 352 O "O2'" . A A 1 19 ? 32.862 70.623 21.396 1.00 36.69 ? 17 A A "O2'" 1 -ATOM 353 C "C1'" . A A 1 19 ? 30.581 70.720 20.757 1.00 34.52 ? 17 A A "C1'" 1 -ATOM 354 N N9 . A A 1 19 ? 29.624 70.048 19.850 1.00 31.42 ? 17 A A N9 1 -ATOM 355 C C8 . A A 1 19 ? 28.928 70.662 18.836 1.00 33.30 ? 17 A A C8 1 -ATOM 356 N N7 . A A 1 19 ? 28.146 69.840 18.169 1.00 31.94 ? 17 A A N7 1 -ATOM 357 C C5 . A A 1 19 ? 28.345 68.632 18.798 1.00 34.30 ? 17 A A C5 1 -ATOM 358 C C6 . A A 1 19 ? 27.797 67.379 18.550 1.00 32.64 ? 17 A A C6 1 -ATOM 359 N N6 . A A 1 19 ? 26.923 67.169 17.584 1.00 30.91 ? 17 A A N6 1 -ATOM 360 N N1 . A A 1 19 ? 28.179 66.347 19.322 1.00 35.45 ? 17 A A N1 1 -ATOM 361 C C2 . A A 1 19 ? 29.076 66.611 20.285 1.00 33.47 ? 17 A A C2 1 -ATOM 362 N N3 . A A 1 19 ? 29.667 67.751 20.633 1.00 35.30 ? 17 A A N3 1 -ATOM 363 C C4 . A A 1 19 ? 29.265 68.737 19.820 1.00 33.31 ? 17 A A C4 1 -ATOM 364 P P . G A 1 20 ? 34.301 71.785 17.843 1.00 51.85 ? 18 G A P 1 -ATOM 365 O OP1 . G A 1 20 ? 35.628 72.402 18.039 1.00 50.67 ? 18 G A OP1 1 -ATOM 366 O OP2 . G A 1 20 ? 33.519 72.103 16.618 1.00 44.99 ? 18 G A OP2 1 -ATOM 367 O "O5'" . G A 1 20 ? 34.415 70.212 17.914 1.00 40.80 ? 18 G A "O5'" 1 -ATOM 368 C "C5'" . G A 1 20 ? 35.342 69.610 18.800 1.00 46.68 ? 18 G A "C5'" 1 -ATOM 369 C "C4'" . G A 1 20 ? 35.064 68.146 19.004 1.00 43.70 ? 18 G A "C4'" 1 -ATOM 370 O "O4'" . G A 1 20 ? 33.692 67.977 19.443 1.00 42.84 ? 18 G A "O4'" 1 -ATOM 371 C "C3'" . G A 1 20 ? 35.177 67.217 17.795 1.00 45.66 ? 18 G A "C3'" 1 -ATOM 372 O "O3'" . G A 1 20 ? 36.516 66.862 17.459 1.00 55.77 ? 18 G A "O3'" 1 -ATOM 373 C "C2'" . G A 1 20 ? 34.331 66.026 18.238 1.00 46.56 ? 18 G A "C2'" 1 -ATOM 374 O "O2'" . G A 1 20 ? 35.038 65.186 19.146 1.00 46.08 ? 18 G A "O2'" 1 -ATOM 375 C "C1'" . G A 1 20 ? 33.194 66.733 18.997 1.00 42.57 ? 18 G A "C1'" 1 -ATOM 376 N N9 . G A 1 20 ? 32.093 66.997 18.069 1.00 40.44 ? 18 G A N9 1 -ATOM 377 C C8 . G A 1 20 ? 31.741 68.181 17.461 1.00 39.36 ? 18 G A C8 1 -ATOM 378 N N7 . G A 1 20 ? 30.727 68.002 16.637 1.00 44.59 ? 18 G A N7 1 -ATOM 379 C C5 . G A 1 20 ? 30.443 66.634 16.687 1.00 36.40 ? 18 G A C5 1 -ATOM 380 C C6 . G A 1 20 ? 29.502 65.822 16.025 1.00 40.73 ? 18 G A C6 1 -ATOM 381 O O6 . G A 1 20 ? 28.627 66.109 15.208 1.00 43.08 ? 18 G A O6 1 -ATOM 382 N N1 . G A 1 20 ? 29.623 64.479 16.398 1.00 44.62 ? 18 G A N1 1 -ATOM 383 C C2 . G A 1 20 ? 30.554 63.982 17.283 1.00 40.56 ? 18 G A C2 1 -ATOM 384 N N2 . G A 1 20 ? 30.499 62.671 17.503 1.00 40.97 ? 18 G A N2 1 -ATOM 385 N N3 . G A 1 20 ? 31.432 64.724 17.914 1.00 42.93 ? 18 G A N3 1 -ATOM 386 C C4 . G A 1 20 ? 31.314 66.010 17.567 1.00 38.77 ? 18 G A C4 1 -ATOM 387 P P . G A 1 21 ? 36.960 66.550 15.934 1.00 48.24 ? 19 G A P 1 -ATOM 388 O OP1 . G A 1 21 ? 38.440 66.453 16.014 1.00 58.88 ? 19 G A OP1 1 -ATOM 389 O OP2 . G A 1 21 ? 36.418 67.536 14.974 1.00 45.86 ? 19 G A OP2 1 -ATOM 390 O "O5'" . G A 1 21 ? 36.308 65.157 15.567 1.00 41.19 ? 19 G A "O5'" 1 -ATOM 391 C "C5'" . G A 1 21 ? 36.480 64.004 16.376 1.00 44.68 ? 19 G A "C5'" 1 -ATOM 392 C "C4'" . G A 1 21 ? 35.632 62.875 15.870 1.00 52.36 ? 19 G A "C4'" 1 -ATOM 393 O "O4'" . G A 1 21 ? 34.239 63.155 16.193 1.00 51.26 ? 19 G A "O4'" 1 -ATOM 394 C "C3'" . G A 1 21 ? 35.619 62.671 14.359 1.00 54.01 ? 19 G A "C3'" 1 -ATOM 395 O "O3'" . G A 1 21 ? 36.750 61.957 13.866 1.00 60.58 ? 19 G A "O3'" 1 -ATOM 396 C "C2'" . G A 1 21 ? 34.286 61.961 14.144 1.00 49.01 ? 19 G A "C2'" 1 -ATOM 397 O "O2'" . G A 1 21 ? 34.371 60.608 14.560 1.00 58.97 ? 19 G A "O2'" 1 -ATOM 398 C "C1'" . G A 1 21 ? 33.401 62.685 15.157 1.00 48.65 ? 19 G A "C1'" 1 -ATOM 399 N N9 . G A 1 21 ? 32.717 63.850 14.575 1.00 44.92 ? 19 G A N9 1 -ATOM 400 C C8 . G A 1 21 ? 33.056 65.170 14.762 1.00 40.07 ? 19 G A C8 1 -ATOM 401 N N7 . G A 1 21 ? 32.241 65.953 14.108 1.00 43.19 ? 19 G A N7 1 -ATOM 402 C C5 . G A 1 21 ? 31.341 65.102 13.490 1.00 43.32 ? 19 G A C5 1 -ATOM 403 C C6 . G A 1 21 ? 30.234 65.372 12.659 1.00 39.52 ? 19 G A C6 1 -ATOM 404 O O6 . G A 1 21 ? 29.799 66.463 12.296 1.00 40.96 ? 19 G A O6 1 -ATOM 405 N N1 . G A 1 21 ? 29.599 64.206 12.236 1.00 41.42 ? 19 G A N1 1 -ATOM 406 C C2 . G A 1 21 ? 29.987 62.938 12.584 1.00 41.78 ? 19 G A C2 1 -ATOM 407 N N2 . G A 1 21 ? 29.269 61.940 12.074 1.00 40.68 ? 19 G A N2 1 -ATOM 408 N N3 . G A 1 21 ? 31.015 62.674 13.361 1.00 42.91 ? 19 G A N3 1 -ATOM 409 C C4 . G A 1 21 ? 31.637 63.794 13.767 1.00 40.56 ? 19 G A C4 1 -ATOM 410 P P . U A 1 22 ? 37.341 62.199 12.371 1.00 55.28 ? 20 U A P 1 -ATOM 411 O OP1 . U A 1 22 ? 38.496 61.259 12.265 1.00 62.05 ? 20 U A OP1 1 -ATOM 412 O OP2 . U A 1 22 ? 37.592 63.614 12.053 1.00 44.14 ? 20 U A OP2 1 -ATOM 413 O "O5'" . U A 1 22 ? 36.213 61.700 11.365 1.00 47.65 ? 20 U A "O5'" 1 -ATOM 414 C "C5'" . U A 1 22 ? 35.750 60.362 11.338 1.00 47.12 ? 20 U A "C5'" 1 -ATOM 415 C "C4'" . U A 1 22 ? 34.499 60.234 10.490 1.00 52.37 ? 20 U A "C4'" 1 -ATOM 416 O "O4'" . U A 1 22 ? 33.406 60.990 11.085 1.00 50.47 ? 20 U A "O4'" 1 -ATOM 417 C "C3'" . U A 1 22 ? 34.589 60.774 9.066 1.00 53.75 ? 20 U A "C3'" 1 -ATOM 418 O "O3'" . U A 1 22 ? 35.190 59.852 8.171 1.00 66.43 ? 20 U A "O3'" 1 -ATOM 419 C "C2'" . U A 1 22 ? 33.136 61.065 8.719 1.00 57.69 ? 20 U A "C2'" 1 -ATOM 420 O "O2'" . U A 1 22 ? 32.441 59.873 8.378 1.00 60.35 ? 20 U A "O2'" 1 -ATOM 421 C "C1'" . U A 1 22 ? 32.593 61.547 10.062 1.00 50.41 ? 20 U A "C1'" 1 -ATOM 422 N N1 . U A 1 22 ? 32.601 63.021 10.182 1.00 44.30 ? 20 U A N1 1 -ATOM 423 C C2 . U A 1 22 ? 31.548 63.694 9.592 1.00 44.45 ? 20 U A C2 1 -ATOM 424 O O2 . U A 1 22 ? 30.650 63.123 8.983 1.00 46.14 ? 20 U A O2 1 -ATOM 425 N N3 . U A 1 22 ? 31.565 65.061 9.752 1.00 41.41 ? 20 U A N3 1 -ATOM 426 C C4 . U A 1 22 ? 32.512 65.776 10.450 1.00 41.89 ? 20 U A C4 1 -ATOM 427 O O4 . U A 1 22 ? 32.404 67.004 10.488 1.00 42.86 ? 20 U A O4 1 -ATOM 428 C C5 . U A 1 22 ? 33.608 65.004 10.999 1.00 46.41 ? 20 U A C5 1 -ATOM 429 C C6 . U A 1 22 ? 33.615 63.670 10.861 1.00 45.66 ? 20 U A C6 1 -ATOM 430 P P . C A 1 23 ? 36.093 60.365 6.943 1.00 63.21 ? 21 C A P 1 -ATOM 431 O OP1 . C A 1 23 ? 36.727 59.140 6.388 1.00 69.89 ? 21 C A OP1 1 -ATOM 432 O OP2 . C A 1 23 ? 36.977 61.491 7.398 1.00 54.71 ? 21 C A OP2 1 -ATOM 433 O "O5'" . C A 1 23 ? 35.038 60.843 5.855 1.00 57.62 ? 21 C A "O5'" 1 -ATOM 434 C "C5'" . C A 1 23 ? 34.166 59.907 5.239 1.00 56.94 ? 21 C A "C5'" 1 -ATOM 435 C "C4'" . C A 1 23 ? 33.063 60.611 4.507 1.00 59.64 ? 21 C A "C4'" 1 -ATOM 436 O "O4'" . C A 1 23 ? 32.292 61.394 5.453 1.00 59.69 ? 21 C A "O4'" 1 -ATOM 437 C "C3'" . C A 1 23 ? 33.507 61.628 3.468 1.00 60.53 ? 21 C A "C3'" 1 -ATOM 438 O "O3'" . C A 1 23 ? 33.856 61.048 2.218 1.00 65.96 ? 21 C A "O3'" 1 -ATOM 439 C "C2'" . C A 1 23 ? 32.311 62.554 3.382 1.00 58.61 ? 21 C A "C2'" 1 -ATOM 440 O "O2'" . C A 1 23 ? 31.294 61.965 2.586 1.00 60.28 ? 21 C A "O2'" 1 -ATOM 441 C "C1'" . C A 1 23 ? 31.846 62.583 4.843 1.00 57.47 ? 21 C A "C1'" 1 -ATOM 442 N N1 . C A 1 23 ? 32.391 63.742 5.597 1.00 50.66 ? 21 C A N1 1 -ATOM 443 C C2 . C A 1 23 ? 31.801 64.967 5.366 1.00 48.26 ? 21 C A C2 1 -ATOM 444 O O2 . C A 1 23 ? 30.859 65.002 4.552 1.00 55.07 ? 21 C A O2 1 -ATOM 445 N N3 . C A 1 23 ? 32.233 66.066 6.020 1.00 47.77 ? 21 C A N3 1 -ATOM 446 C C4 . C A 1 23 ? 33.243 65.960 6.874 1.00 45.29 ? 21 C A C4 1 -ATOM 447 N N4 . C A 1 23 ? 33.630 67.074 7.467 1.00 42.60 ? 21 C A N4 1 -ATOM 448 C C5 . C A 1 23 ? 33.895 64.722 7.134 1.00 49.39 ? 21 C A C5 1 -ATOM 449 C C6 . C A 1 23 ? 33.434 63.641 6.474 1.00 54.04 ? 21 C A C6 1 -ATOM 450 P P . U A 1 24 ? 35.110 61.615 1.376 1.00 66.46 ? 22 U A P 1 -ATOM 451 O OP1 . U A 1 24 ? 35.419 60.578 0.351 1.00 73.67 ? 22 U A OP1 1 -ATOM 452 O OP2 . U A 1 24 ? 36.178 62.046 2.327 1.00 63.69 ? 22 U A OP2 1 -ATOM 453 O "O5'" . U A 1 24 ? 34.550 62.930 0.663 1.00 55.03 ? 22 U A "O5'" 1 -ATOM 454 C "C5'" . U A 1 24 ? 33.353 62.881 -0.098 1.00 56.45 ? 22 U A "C5'" 1 -ATOM 455 C "C4'" . U A 1 24 ? 32.802 64.254 -0.385 1.00 54.60 ? 22 U A "C4'" 1 -ATOM 456 O "O4'" . U A 1 24 ? 32.159 64.795 0.798 1.00 53.54 ? 22 U A "O4'" 1 -ATOM 457 C "C3'" . U A 1 24 ? 33.816 65.317 -0.763 1.00 54.19 ? 22 U A "C3'" 1 -ATOM 458 O "O3'" . U A 1 24 ? 34.236 65.246 -2.107 1.00 59.49 ? 22 U A "O3'" 1 -ATOM 459 C "C2'" . U A 1 24 ? 33.078 66.604 -0.441 1.00 55.17 ? 22 U A "C2'" 1 -ATOM 460 O "O2'" . U A 1 24 ? 32.133 66.903 -1.452 1.00 55.04 ? 22 U A "O2'" 1 -ATOM 461 C "C1'" . U A 1 24 ? 32.334 66.202 0.835 1.00 52.44 ? 22 U A "C1'" 1 -ATOM 462 N N1 . U A 1 24 ? 33.153 66.548 2.016 1.00 49.87 ? 22 U A N1 1 -ATOM 463 C C2 . U A 1 24 ? 33.084 67.868 2.387 1.00 47.36 ? 22 U A C2 1 -ATOM 464 O O2 . U A 1 24 ? 32.368 68.664 1.816 1.00 46.04 ? 22 U A O2 1 -ATOM 465 N N3 . U A 1 24 ? 33.862 68.207 3.451 1.00 46.09 ? 22 U A N3 1 -ATOM 466 C C4 . U A 1 24 ? 34.685 67.357 4.160 1.00 45.95 ? 22 U A C4 1 -ATOM 467 O O4 . U A 1 24 ? 35.313 67.839 5.101 1.00 44.81 ? 22 U A O4 1 -ATOM 468 C C5 . U A 1 24 ? 34.721 65.995 3.714 1.00 46.64 ? 22 U A C5 1 -ATOM 469 C C6 . U A 1 24 ? 33.974 65.642 2.662 1.00 49.12 ? 22 U A C6 1 -ATOM 470 P P . G A 1 25 ? 35.769 65.577 -2.467 1.00 58.93 ? 23 G A P 1 -ATOM 471 O OP1 . G A 1 25 ? 35.902 65.081 -3.867 1.00 66.57 ? 23 G A OP1 1 -ATOM 472 O OP2 . G A 1 25 ? 36.689 65.093 -1.383 1.00 55.19 ? 23 G A OP2 1 -ATOM 473 O "O5'" . G A 1 25 ? 35.836 67.169 -2.493 1.00 46.50 ? 23 G A "O5'" 1 -ATOM 474 C "C5'" . G A 1 25 ? 35.025 67.869 -3.411 1.00 47.68 ? 23 G A "C5'" 1 -ATOM 475 C "C4'" . G A 1 25 ? 34.848 69.302 -3.010 1.00 55.68 ? 23 G A "C4'" 1 -ATOM 476 O "O4'" . G A 1 25 ? 34.237 69.399 -1.694 1.00 49.69 ? 23 G A "O4'" 1 -ATOM 477 C "C3'" . G A 1 25 ? 36.125 70.112 -2.878 1.00 47.29 ? 23 G A "C3'" 1 -ATOM 478 O "O3'" . G A 1 25 ? 36.656 70.501 -4.140 1.00 55.68 ? 23 G A "O3'" 1 -ATOM 479 C "C2'" . G A 1 25 ? 35.662 71.279 -2.015 1.00 50.45 ? 23 G A "C2'" 1 -ATOM 480 O "O2'" . G A 1 25 ? 34.907 72.200 -2.784 1.00 50.60 ? 23 G A "O2'" 1 -ATOM 481 C "C1'" . G A 1 25 ? 34.701 70.572 -1.052 1.00 50.79 ? 23 G A "C1'" 1 -ATOM 482 N N9 . G A 1 25 ? 35.402 70.206 0.189 1.00 47.02 ? 23 G A N9 1 -ATOM 483 C C8 . G A 1 25 ? 35.846 68.975 0.592 1.00 43.93 ? 23 G A C8 1 -ATOM 484 N N7 . G A 1 25 ? 36.458 69.047 1.751 1.00 43.97 ? 23 G A N7 1 -ATOM 485 C C5 . G A 1 25 ? 36.398 70.395 2.099 1.00 44.05 ? 23 G A C5 1 -ATOM 486 C C6 . G A 1 25 ? 36.877 71.048 3.244 1.00 43.83 ? 23 G A C6 1 -ATOM 487 O O6 . G A 1 25 ? 37.457 70.474 4.176 1.00 43.12 ? 23 G A O6 1 -ATOM 488 N N1 . G A 1 25 ? 36.617 72.428 3.226 1.00 44.98 ? 23 G A N1 1 -ATOM 489 C C2 . G A 1 25 ? 35.949 73.076 2.207 1.00 48.95 ? 23 G A C2 1 -ATOM 490 N N2 . G A 1 25 ? 35.761 74.402 2.321 1.00 49.60 ? 23 G A N2 1 -ATOM 491 N N3 . G A 1 25 ? 35.484 72.462 1.128 1.00 45.78 ? 23 G A N3 1 -ATOM 492 C C4 . G A 1 25 ? 35.757 71.131 1.148 1.00 45.00 ? 23 G A C4 1 -ATOM 493 P P . U A 1 26 ? 38.230 70.842 -4.304 1.00 55.35 ? 24 U A P 1 -ATOM 494 O OP1 . U A 1 26 ? 38.528 71.105 -5.730 1.00 61.28 ? 24 U A OP1 1 -ATOM 495 O OP2 . U A 1 26 ? 38.955 69.780 -3.568 1.00 48.97 ? 24 U A OP2 1 -ATOM 496 O "O5'" . U A 1 26 ? 38.434 72.222 -3.536 1.00 48.68 ? 24 U A "O5'" 1 -ATOM 497 C "C5'" . U A 1 26 ? 37.771 73.413 -3.938 1.00 53.74 ? 24 U A "C5'" 1 -ATOM 498 C "C4'" . U A 1 26 ? 38.025 74.508 -2.938 1.00 51.79 ? 24 U A "C4'" 1 -ATOM 499 O "O4'" . U A 1 26 ? 37.552 74.079 -1.639 1.00 54.05 ? 24 U A "O4'" 1 -ATOM 500 C "C3'" . U A 1 26 ? 39.485 74.834 -2.687 1.00 54.48 ? 24 U A "C3'" 1 -ATOM 501 O "O3'" . U A 1 26 ? 40.045 75.676 -3.677 1.00 57.33 ? 24 U A "O3'" 1 -ATOM 502 C "C2'" . U A 1 26 ? 39.461 75.446 -1.291 1.00 54.11 ? 24 U A "C2'" 1 -ATOM 503 O "O2'" . U A 1 26 ? 39.031 76.798 -1.337 1.00 60.55 ? 24 U A "O2'" 1 -ATOM 504 C "C1'" . U A 1 26 ? 38.362 74.628 -0.622 1.00 51.11 ? 24 U A "C1'" 1 -ATOM 505 N N1 . U A 1 26 ? 38.881 73.521 0.207 1.00 49.01 ? 24 U A N1 1 -ATOM 506 C C2 . U A 1 26 ? 39.372 73.838 1.462 1.00 50.02 ? 24 U A C2 1 -ATOM 507 O O2 . U A 1 26 ? 39.421 74.984 1.899 1.00 54.42 ? 24 U A O2 1 -ATOM 508 N N3 . U A 1 26 ? 39.800 72.770 2.192 1.00 45.82 ? 24 U A N3 1 -ATOM 509 C C4 . U A 1 26 ? 39.777 71.452 1.794 1.00 45.41 ? 24 U A C4 1 -ATOM 510 O O4 . U A 1 26 ? 40.202 70.592 2.561 1.00 51.84 ? 24 U A O4 1 -ATOM 511 C C5 . U A 1 26 ? 39.261 71.205 0.476 1.00 48.64 ? 24 U A C5 1 -ATOM 512 C C6 . U A 1 26 ? 38.831 72.230 -0.259 1.00 48.74 ? 24 U A C6 1 -ATOM 513 P P . C A 1 27 ? 41.624 75.593 -3.991 1.00 55.65 ? 25 C A P 1 -ATOM 514 O OP1 . C A 1 27 ? 41.834 76.484 -5.165 1.00 62.49 ? 25 C A OP1 1 -ATOM 515 O OP2 . C A 1 27 ? 42.046 74.184 -4.039 1.00 48.33 ? 25 C A OP2 1 -ATOM 516 O "O5'" . C A 1 27 ? 42.291 76.272 -2.714 1.00 55.89 ? 25 C A "O5'" 1 -ATOM 517 C "C5'" . C A 1 27 ? 42.028 77.628 -2.392 1.00 56.43 ? 25 C A "C5'" 1 -ATOM 518 C "C4'" . C A 1 27 ? 42.662 77.980 -1.076 1.00 56.17 ? 25 C A "C4'" 1 -ATOM 519 O "O4'" . C A 1 27 ? 42.020 77.218 -0.024 1.00 60.64 ? 25 C A "O4'" 1 -ATOM 520 C "C3'" . C A 1 27 ? 44.127 77.604 -0.953 1.00 61.24 ? 25 C A "C3'" 1 -ATOM 521 O "O3'" . C A 1 27 ? 44.986 78.560 -1.556 1.00 66.65 ? 25 C A "O3'" 1 -ATOM 522 C "C2'" . C A 1 27 ? 44.307 77.458 0.555 1.00 59.86 ? 25 C A "C2'" 1 -ATOM 523 O "O2'" . C A 1 27 ? 44.430 78.732 1.174 1.00 68.20 ? 25 C A "O2'" 1 -ATOM 524 C "C1'" . C A 1 27 ? 42.961 76.862 0.962 1.00 55.56 ? 25 C A "C1'" 1 -ATOM 525 N N1 . C A 1 27 ? 43.017 75.391 1.056 1.00 56.01 ? 25 C A N1 1 -ATOM 526 C C2 . C A 1 27 ? 43.354 74.867 2.305 1.00 55.29 ? 25 C A C2 1 -ATOM 527 O O2 . C A 1 27 ? 43.550 75.683 3.214 1.00 53.30 ? 25 C A O2 1 -ATOM 528 N N3 . C A 1 27 ? 43.440 73.525 2.478 1.00 55.30 ? 25 C A N3 1 -ATOM 529 C C4 . C A 1 27 ? 43.203 72.719 1.431 1.00 55.64 ? 25 C A C4 1 -ATOM 530 N N4 . C A 1 27 ? 43.277 71.393 1.607 1.00 47.50 ? 25 C A N4 1 -ATOM 531 C C5 . C A 1 27 ? 42.872 73.245 0.146 1.00 55.12 ? 25 C A C5 1 -ATOM 532 C C6 . C A 1 27 ? 42.788 74.570 -0.008 1.00 53.78 ? 25 C A C6 1 -ATOM 533 P P . U A 1 28 ? 46.466 78.145 -2.029 1.00 66.09 ? 26 U A P 1 -ATOM 534 O OP1 . U A 1 28 ? 47.202 77.545 -0.878 1.00 65.18 ? 26 U A OP1 1 -ATOM 535 O OP2 . U A 1 28 ? 47.007 79.338 -2.743 1.00 68.86 ? 26 U A OP2 1 -ATOM 536 O "O5'" . U A 1 28 ? 46.244 76.957 -3.064 1.00 58.28 ? 26 U A "O5'" 1 -ATOM 537 C "C5'" . U A 1 28 ? 47.339 76.371 -3.750 1.00 62.54 ? 26 U A "C5'" 1 -ATOM 538 C "C4'" . U A 1 28 ? 47.117 74.902 -3.988 1.00 64.53 ? 26 U A "C4'" 1 -ATOM 539 O "O4'" . U A 1 28 ? 47.493 74.159 -2.795 1.00 62.22 ? 26 U A "O4'" 1 -ATOM 540 C "C3'" . U A 1 28 ? 45.677 74.494 -4.308 1.00 62.95 ? 26 U A "C3'" 1 -ATOM 541 O "O3'" . U A 1 28 ? 45.716 73.340 -5.142 1.00 59.01 ? 26 U A "O3'" 1 -ATOM 542 C "C2'" . U A 1 28 ? 45.145 74.073 -2.942 1.00 60.81 ? 26 U A "C2'" 1 -ATOM 543 O "O2'" . U A 1 28 ? 44.048 73.183 -2.987 1.00 58.93 ? 26 U A "O2'" 1 -ATOM 544 C "C1'" . U A 1 28 ? 46.385 73.406 -2.337 1.00 64.24 ? 26 U A "C1'" 1 -ATOM 545 N N1 . U A 1 28 ? 46.419 73.394 -0.869 1.00 60.81 ? 26 U A N1 1 -ATOM 546 C C2 . U A 1 28 ? 46.308 72.151 -0.281 1.00 60.88 ? 26 U A C2 1 -ATOM 547 O O2 . U A 1 28 ? 46.176 71.123 -0.935 1.00 62.33 ? 26 U A O2 1 -ATOM 548 N N3 . U A 1 28 ? 46.346 72.156 1.092 1.00 56.69 ? 26 U A N3 1 -ATOM 549 C C4 . U A 1 28 ? 46.479 73.259 1.900 1.00 59.61 ? 26 U A C4 1 -ATOM 550 O O4 . U A 1 28 ? 46.505 73.081 3.120 1.00 59.34 ? 26 U A O4 1 -ATOM 551 C C5 . U A 1 28 ? 46.582 74.517 1.207 1.00 59.41 ? 26 U A C5 1 -ATOM 552 C C6 . U A 1 28 ? 46.551 74.547 -0.131 1.00 60.15 ? 26 U A C6 1 -ATOM 553 P P . C A 1 29 ? 45.732 73.472 -6.743 1.00 70.74 ? 27 C A P 1 -ATOM 554 O OP1 . C A 1 29 ? 45.116 74.761 -7.138 1.00 64.19 ? 27 C A OP1 1 -ATOM 555 O OP2 . C A 1 29 ? 45.294 72.145 -7.262 1.00 66.26 ? 27 C A OP2 1 -ATOM 556 O "O5'" . C A 1 29 ? 47.273 73.643 -7.118 1.00 70.47 ? 27 C A "O5'" 1 -ATOM 557 C "C5'" . C A 1 29 ? 48.209 72.592 -6.912 1.00 70.75 ? 27 C A "C5'" 1 -ATOM 558 C "C4'" . C A 1 29 ? 49.610 73.135 -6.817 1.00 72.52 ? 27 C A "C4'" 1 -ATOM 559 O "O4'" . C A 1 29 ? 49.828 73.711 -5.496 1.00 74.80 ? 27 C A "O4'" 1 -ATOM 560 C "C3'" . C A 1 29 ? 50.708 72.101 -7.010 1.00 72.16 ? 27 C A "C3'" 1 -ATOM 561 O "O3'" . C A 1 29 ? 51.820 72.755 -7.614 1.00 75.22 ? 27 C A "O3'" 1 -ATOM 562 C "C2'" . C A 1 29 ? 51.034 71.696 -5.574 1.00 73.90 ? 27 C A "C2'" 1 -ATOM 563 O "O2'" . C A 1 29 ? 52.303 71.092 -5.358 1.00 69.18 ? 27 C A "O2'" 1 -ATOM 564 C "C1'" . C A 1 29 ? 50.879 73.023 -4.838 1.00 72.37 ? 27 C A "C1'" 1 -ATOM 565 N N1 . C A 1 29 ? 50.508 72.832 -3.430 1.00 72.28 ? 27 C A N1 1 -ATOM 566 C C2 . C A 1 29 ? 50.578 73.900 -2.537 1.00 72.36 ? 27 C A C2 1 -ATOM 567 O O2 . C A 1 29 ? 50.908 75.031 -2.962 1.00 69.90 ? 27 C A O2 1 -ATOM 568 N N3 . C A 1 29 ? 50.240 73.658 -1.238 1.00 72.64 ? 27 C A N3 1 -ATOM 569 C C4 . C A 1 29 ? 49.867 72.432 -0.820 1.00 74.24 ? 27 C A C4 1 -ATOM 570 N N4 . C A 1 29 ? 49.556 72.265 0.479 1.00 71.63 ? 27 C A N4 1 -ATOM 571 C C5 . C A 1 29 ? 49.801 71.323 -1.722 1.00 72.51 ? 27 C A C5 1 -ATOM 572 C C6 . C A 1 29 ? 50.132 71.576 -2.997 1.00 74.36 ? 27 C A C6 1 -ATOM 573 P P . G A 1 30 ? 52.057 72.599 -9.194 1.00 68.31 ? 28 G A P 1 -ATOM 574 O OP1 . G A 1 30 ? 53.227 73.460 -9.542 1.00 66.10 ? 28 G A OP1 1 -ATOM 575 O OP2 . G A 1 30 ? 50.758 72.794 -9.909 1.00 67.89 ? 28 G A OP2 1 -ATOM 576 O "O5'" . G A 1 30 ? 52.405 71.056 -9.332 1.00 56.72 ? 28 G A "O5'" 1 -ATOM 577 C "C5'" . G A 1 30 ? 52.553 70.434 -10.592 1.00 62.59 ? 28 G A "C5'" 1 -ATOM 578 C "C4'" . G A 1 30 ? 53.029 69.024 -10.402 1.00 63.21 ? 28 G A "C4'" 1 -ATOM 579 O "O4'" . G A 1 30 ? 54.433 69.042 -10.028 1.00 65.07 ? 28 G A "O4'" 1 -ATOM 580 C "C3'" . G A 1 30 ? 52.337 68.294 -9.266 1.00 62.23 ? 28 G A "C3'" 1 -ATOM 581 O "O3'" . G A 1 30 ? 51.120 67.705 -9.675 1.00 67.18 ? 28 G A "O3'" 1 -ATOM 582 C "C2'" . G A 1 30 ? 53.389 67.296 -8.791 1.00 63.31 ? 28 G A "C2'" 1 -ATOM 583 O "O2'" . G A 1 30 ? 53.398 66.118 -9.583 1.00 59.86 ? 28 G A "O2'" 1 -ATOM 584 C "C1'" . G A 1 30 ? 54.684 68.079 -9.023 1.00 62.56 ? 28 G A "C1'" 1 -ATOM 585 N N9 . G A 1 30 ? 55.107 68.799 -7.804 1.00 64.83 ? 28 G A N9 1 -ATOM 586 C C8 . G A 1 30 ? 55.119 70.163 -7.602 1.00 62.63 ? 28 G A C8 1 -ATOM 587 N N7 . G A 1 30 ? 55.550 70.500 -6.419 1.00 59.86 ? 28 G A N7 1 -ATOM 588 C C5 . G A 1 30 ? 55.831 69.282 -5.802 1.00 64.93 ? 28 G A C5 1 -ATOM 589 C C6 . G A 1 30 ? 56.339 68.998 -4.500 1.00 62.48 ? 28 G A C6 1 -ATOM 590 O O6 . G A 1 30 ? 56.619 69.812 -3.612 1.00 61.80 ? 28 G A O6 1 -ATOM 591 N N1 . G A 1 30 ? 56.478 67.630 -4.276 1.00 62.51 ? 28 G A N1 1 -ATOM 592 C C2 . G A 1 30 ? 56.186 66.650 -5.207 1.00 66.27 ? 28 G A C2 1 -ATOM 593 N N2 . G A 1 30 ? 56.389 65.377 -4.845 1.00 62.77 ? 28 G A N2 1 -ATOM 594 N N3 . G A 1 30 ? 55.721 66.899 -6.426 1.00 64.18 ? 28 G A N3 1 -ATOM 595 C C4 . G A 1 30 ? 55.565 68.226 -6.648 1.00 65.86 ? 28 G A C4 1 -ATOM 596 P P . A A 1 31 ? 49.859 67.651 -8.681 1.00 63.46 ? 29 A A P 1 -ATOM 597 O OP1 . A A 1 31 ? 48.749 67.021 -9.453 1.00 73.46 ? 29 A A OP1 1 -ATOM 598 O OP2 . A A 1 31 ? 49.673 68.975 -8.007 1.00 60.73 ? 29 A A OP2 1 -ATOM 599 O "O5'" . A A 1 31 ? 50.275 66.576 -7.582 1.00 68.04 ? 29 A A "O5'" 1 -ATOM 600 C "C5'" . A A 1 31 ? 50.399 65.195 -7.877 1.00 68.50 ? 29 A A "C5'" 1 -ATOM 601 C "C4'" . A A 1 31 ? 51.079 64.484 -6.733 1.00 73.05 ? 29 A A "C4'" 1 -ATOM 602 O "O4'" . A A 1 31 ? 52.410 65.051 -6.559 1.00 74.08 ? 29 A A "O4'" 1 -ATOM 603 C "C3'" . A A 1 31 ? 50.433 64.641 -5.353 1.00 77.53 ? 29 A A "C3'" 1 -ATOM 604 O "O3'" . A A 1 31 ? 49.351 63.752 -5.108 1.00 79.45 ? 29 A A "O3'" 1 -ATOM 605 C "C2'" . A A 1 31 ? 51.610 64.419 -4.417 1.00 76.00 ? 29 A A "C2'" 1 -ATOM 606 O "O2'" . A A 1 31 ? 51.915 63.035 -4.341 1.00 75.23 ? 29 A A "O2'" 1 -ATOM 607 C "C1'" . A A 1 31 ? 52.729 65.120 -5.183 1.00 71.91 ? 29 A A "C1'" 1 -ATOM 608 N N9 . A A 1 31 ? 52.813 66.537 -4.799 1.00 69.14 ? 29 A A N9 1 -ATOM 609 C C8 . A A 1 31 ? 52.313 67.634 -5.453 1.00 65.23 ? 29 A A C8 1 -ATOM 610 N N7 . A A 1 31 ? 52.549 68.764 -4.831 1.00 67.67 ? 29 A A N7 1 -ATOM 611 C C5 . A A 1 31 ? 53.242 68.376 -3.687 1.00 67.38 ? 29 A A C5 1 -ATOM 612 C C6 . A A 1 31 ? 53.772 69.103 -2.601 1.00 63.96 ? 29 A A C6 1 -ATOM 613 N N6 . A A 1 31 ? 53.703 70.426 -2.486 1.00 56.27 ? 29 A A N6 1 -ATOM 614 N N1 . A A 1 31 ? 54.401 68.411 -1.631 1.00 65.95 ? 29 A A N1 1 -ATOM 615 C C2 . A A 1 31 ? 54.487 67.078 -1.740 1.00 66.48 ? 29 A A C2 1 -ATOM 616 N N3 . A A 1 31 ? 54.026 66.275 -2.698 1.00 71.69 ? 29 A A N3 1 -ATOM 617 C C4 . A A 1 31 ? 53.404 67.006 -3.651 1.00 69.57 ? 29 A A C4 1 -ATOM 618 P P . C A 1 32 ? 48.291 64.061 -3.929 1.00 92.13 ? 30 C A P 1 -ATOM 619 O OP1 . C A 1 32 ? 47.244 63.007 -4.007 1.00 99.61 ? 30 C A OP1 1 -ATOM 620 O OP2 . C A 1 32 ? 47.902 65.494 -3.988 1.00 93.62 ? 30 C A OP2 1 -ATOM 621 O "O5'" . C A 1 32 ? 49.095 63.834 -2.567 1.00 91.94 ? 30 C A "O5'" 1 -ATOM 622 C "C5'" . C A 1 32 ? 48.936 62.622 -1.848 1.00 93.79 ? 30 C A "C5'" 1 -ATOM 623 C "C4'" . C A 1 32 ? 49.773 62.550 -0.592 1.00 93.65 ? 30 C A "C4'" 1 -ATOM 624 O "O4'" . C A 1 32 ? 51.032 63.260 -0.746 1.00 94.37 ? 30 C A "O4'" 1 -ATOM 625 C "C3'" . C A 1 32 ? 49.201 63.152 0.681 1.00 91.87 ? 30 C A "C3'" 1 -ATOM 626 O "O3'" . C A 1 32 ? 48.139 62.413 1.263 1.00 93.04 ? 30 C A "O3'" 1 -ATOM 627 C "C2'" . C A 1 32 ? 50.441 63.227 1.558 1.00 89.32 ? 30 C A "C2'" 1 -ATOM 628 O "O2'" . C A 1 32 ? 50.792 61.936 2.045 1.00 91.40 ? 30 C A "O2'" 1 -ATOM 629 C "C1'" . C A 1 32 ? 51.494 63.666 0.533 1.00 88.56 ? 30 C A "C1'" 1 -ATOM 630 N N1 . C A 1 32 ? 51.670 65.134 0.570 1.00 82.76 ? 30 C A N1 1 -ATOM 631 C C2 . C A 1 32 ? 52.392 65.650 1.646 1.00 79.31 ? 30 C A C2 1 -ATOM 632 O O2 . C A 1 32 ? 52.862 64.855 2.468 1.00 79.19 ? 30 C A O2 1 -ATOM 633 N N3 . C A 1 32 ? 52.577 66.982 1.770 1.00 73.54 ? 30 C A N3 1 -ATOM 634 C C4 . C A 1 32 ? 52.057 67.800 0.868 1.00 74.76 ? 30 C A C4 1 -ATOM 635 N N4 . C A 1 32 ? 52.262 69.109 1.032 1.00 74.46 ? 30 C A N4 1 -ATOM 636 C C5 . C A 1 32 ? 51.300 67.306 -0.239 1.00 79.68 ? 30 C A C5 1 -ATOM 637 C C6 . C A 1 32 ? 51.124 65.978 -0.351 1.00 84.31 ? 30 C A C6 1 -ATOM 638 P P . A A 1 33 ? 47.029 63.178 2.148 1.00 86.35 ? 31 A A P 1 -ATOM 639 O OP1 . A A 1 33 ? 45.874 62.255 2.275 1.00 84.24 ? 31 A A OP1 1 -ATOM 640 O OP2 . A A 1 33 ? 46.818 64.552 1.627 1.00 81.06 ? 31 A A OP2 1 -ATOM 641 O "O5'" . A A 1 33 ? 47.734 63.372 3.566 1.00 83.06 ? 31 A A "O5'" 1 -ATOM 642 C "C5'" . A A 1 33 ? 48.345 62.274 4.232 1.00 83.27 ? 31 A A "C5'" 1 -ATOM 643 C "C4'" . A A 1 33 ? 49.245 62.740 5.349 1.00 79.63 ? 31 A A "C4'" 1 -ATOM 644 O "O4'" . A A 1 33 ? 50.373 63.475 4.795 1.00 79.61 ? 31 A A "O4'" 1 -ATOM 645 C "C3'" . A A 1 33 ? 48.633 63.721 6.333 1.00 80.63 ? 31 A A "C3'" 1 -ATOM 646 O "O3'" . A A 1 33 ? 47.769 63.136 7.293 1.00 85.90 ? 31 A A "O3'" 1 -ATOM 647 C "C2'" . A A 1 33 ? 49.863 64.393 6.921 1.00 78.42 ? 31 A A "C2'" 1 -ATOM 648 O "O2'" . A A 1 33 ? 50.515 63.528 7.839 1.00 81.73 ? 31 A A "O2'" 1 -ATOM 649 C "C1'" . A A 1 33 ? 50.738 64.524 5.672 1.00 74.59 ? 31 A A "C1'" 1 -ATOM 650 N N9 . A A 1 33 ? 50.502 65.823 5.002 1.00 69.44 ? 31 A A N9 1 -ATOM 651 C C8 . A A 1 33 ? 49.841 66.101 3.826 1.00 68.88 ? 31 A A C8 1 -ATOM 652 N N7 . A A 1 33 ? 49.791 67.388 3.544 1.00 67.71 ? 31 A A N7 1 -ATOM 653 C C5 . A A 1 33 ? 50.457 68.000 4.602 1.00 67.48 ? 31 A A C5 1 -ATOM 654 C C6 . A A 1 33 ? 50.758 69.342 4.907 1.00 67.07 ? 31 A A C6 1 -ATOM 655 N N6 . A A 1 33 ? 50.415 70.383 4.147 1.00 69.42 ? 31 A A N6 1 -ATOM 656 N N1 . A A 1 33 ? 51.438 69.603 6.049 1.00 68.11 ? 31 A A N1 1 -ATOM 657 C C2 . A A 1 33 ? 51.789 68.571 6.829 1.00 67.79 ? 31 A A C2 1 -ATOM 658 N N3 . A A 1 33 ? 51.580 67.270 6.645 1.00 67.79 ? 31 A A N3 1 -ATOM 659 C C4 . A A 1 33 ? 50.896 67.046 5.505 1.00 68.97 ? 31 A A C4 1 -ATOM 660 P P . C A 1 34 ? 46.418 63.916 7.694 1.00 106.50 ? 32 C A P 1 -ATOM 661 O OP1 . C A 1 34 ? 45.605 63.062 8.595 1.00 105.12 ? 32 C A OP1 1 -ATOM 662 O OP2 . C A 1 34 ? 45.833 64.444 6.437 1.00 102.00 ? 32 C A OP2 1 -ATOM 663 O "O5'" . C A 1 34 ? 46.921 65.192 8.511 1.00 101.70 ? 32 C A "O5'" 1 -ATOM 664 C "C5'" . C A 1 34 ? 47.682 65.046 9.699 1.00 96.58 ? 32 C A "C5'" 1 -ATOM 665 C "C4'" . C A 1 34 ? 48.251 66.361 10.176 1.00 92.35 ? 32 C A "C4'" 1 -ATOM 666 O "O4'" . C A 1 34 ? 49.043 66.995 9.129 1.00 87.71 ? 32 C A "O4'" 1 -ATOM 667 C "C3'" . C A 1 34 ? 47.265 67.448 10.577 1.00 91.34 ? 32 C A "C3'" 1 -ATOM 668 O "O3'" . C A 1 34 ? 46.649 67.232 11.843 1.00 95.69 ? 32 C A "O3'" 1 -ATOM 669 C "C2'" . C A 1 34 ? 48.144 68.695 10.532 1.00 88.85 ? 32 C A "C2'" 1 -ATOM 670 O "O2'" . C A 1 34 ? 48.983 68.758 11.676 1.00 91.99 ? 32 C A "O2'" 1 -ATOM 671 C "C1'" . C A 1 34 ? 49.024 68.403 9.311 1.00 85.13 ? 32 C A "C1'" 1 -ATOM 672 N N1 . C A 1 34 ? 48.501 69.063 8.087 1.00 80.16 ? 32 C A N1 1 -ATOM 673 C C2 . C A 1 34 ? 48.508 70.470 7.979 1.00 79.05 ? 32 C A C2 1 -ATOM 674 O O2 . C A 1 34 ? 48.953 71.181 8.891 1.00 82.11 ? 32 C A O2 1 -ATOM 675 N N3 . C A 1 34 ? 48.018 71.064 6.869 1.00 76.43 ? 32 C A N3 1 -ATOM 676 C C4 . C A 1 34 ? 47.532 70.320 5.882 1.00 74.80 ? 32 C A C4 1 -ATOM 677 N N4 . C A 1 34 ? 47.057 70.960 4.816 1.00 71.21 ? 32 C A N4 1 -ATOM 678 C C5 . C A 1 34 ? 47.508 68.897 5.953 1.00 78.18 ? 32 C A C5 1 -ATOM 679 C C6 . C A 1 34 ? 47.994 68.317 7.062 1.00 80.32 ? 32 C A C6 1 -ATOM 680 P P . G A 1 35 ? 45.092 67.599 12.095 1.00 89.11 ? 33 G A P 1 -ATOM 681 O OP1 . G A 1 35 ? 44.779 67.371 13.532 1.00 83.02 ? 33 G A OP1 1 -ATOM 682 O OP2 . G A 1 35 ? 44.291 66.922 11.037 1.00 86.94 ? 33 G A OP2 1 -ATOM 683 O "O5'" . G A 1 35 ? 44.993 69.176 11.894 1.00 70.38 ? 33 G A "O5'" 1 -ATOM 684 C "C5'" . G A 1 35 ? 45.765 70.051 12.695 1.00 72.48 ? 33 G A "C5'" 1 -ATOM 685 C "C4'" . G A 1 35 ? 45.843 71.430 12.089 1.00 72.23 ? 33 G A "C4'" 1 -ATOM 686 O "O4'" . G A 1 35 ? 46.519 71.391 10.802 1.00 70.68 ? 33 G A "O4'" 1 -ATOM 687 C "C3'" . G A 1 35 ? 44.519 72.100 11.782 1.00 66.27 ? 33 G A "C3'" 1 -ATOM 688 O "O3'" . G A 1 35 ? 43.912 72.644 12.937 1.00 69.57 ? 33 G A "O3'" 1 -ATOM 689 C "C2'" . G A 1 35 ? 44.918 73.146 10.751 1.00 66.16 ? 33 G A "C2'" 1 -ATOM 690 O "O2'" . G A 1 35 ? 45.533 74.260 11.385 1.00 68.62 ? 33 G A "O2'" 1 -ATOM 691 C "C1'" . G A 1 35 ? 45.982 72.385 9.951 1.00 67.44 ? 33 G A "C1'" 1 -ATOM 692 N N9 . G A 1 35 ? 45.414 71.721 8.753 1.00 64.05 ? 33 G A N9 1 -ATOM 693 C C8 . G A 1 35 ? 45.202 70.374 8.585 1.00 68.23 ? 33 G A C8 1 -ATOM 694 N N7 . G A 1 35 ? 44.681 70.055 7.429 1.00 64.49 ? 33 G A N7 1 -ATOM 695 C C5 . G A 1 35 ? 44.542 71.275 6.784 1.00 62.21 ? 33 G A C5 1 -ATOM 696 C C6 . G A 1 35 ? 44.038 71.564 5.484 1.00 58.37 ? 33 G A C6 1 -ATOM 697 O O6 . G A 1 35 ? 43.606 70.752 4.644 1.00 56.47 ? 33 G A O6 1 -ATOM 698 N N1 . G A 1 35 ? 44.068 72.937 5.216 1.00 57.27 ? 33 G A N1 1 -ATOM 699 C C2 . G A 1 35 ? 44.544 73.892 6.095 1.00 58.70 ? 33 G A C2 1 -ATOM 700 N N2 . G A 1 35 ? 44.514 75.168 5.686 1.00 54.95 ? 33 G A N2 1 -ATOM 701 N N3 . G A 1 35 ? 45.015 73.626 7.308 1.00 62.30 ? 33 G A N3 1 -ATOM 702 C C4 . G A 1 35 ? 44.994 72.307 7.585 1.00 61.97 ? 33 G A C4 1 -ATOM 703 P P . A A 1 36 ? 42.313 72.670 13.086 1.00 77.30 ? 34 A A P 1 -ATOM 704 O OP1 . A A 1 36 ? 42.011 72.953 14.513 1.00 78.56 ? 34 A A OP1 1 -ATOM 705 O OP2 . A A 1 36 ? 41.795 71.433 12.444 1.00 69.83 ? 34 A A OP2 1 -ATOM 706 O "O5'" . A A 1 36 ? 41.865 73.967 12.268 1.00 64.22 ? 34 A A "O5'" 1 -ATOM 707 C "C5'" . A A 1 36 ? 42.514 75.208 12.501 1.00 65.77 ? 34 A A "C5'" 1 -ATOM 708 C "C4'" . A A 1 36 ? 42.260 76.175 11.379 1.00 65.37 ? 34 A A "C4'" 1 -ATOM 709 O "O4'" . A A 1 36 ? 42.972 75.752 10.190 1.00 68.44 ? 34 A A "O4'" 1 -ATOM 710 C "C3'" . A A 1 36 ? 40.819 76.270 10.924 1.00 68.77 ? 34 A A "C3'" 1 -ATOM 711 O "O3'" . A A 1 36 ? 40.043 77.101 11.768 1.00 70.73 ? 34 A A "O3'" 1 -ATOM 712 C "C2'" . A A 1 36 ? 40.955 76.782 9.493 1.00 66.71 ? 34 A A "C2'" 1 -ATOM 713 O "O2'" . A A 1 36 ? 41.211 78.182 9.478 1.00 66.16 ? 34 A A "O2'" 1 -ATOM 714 C "C1'" . A A 1 36 ? 42.209 76.049 9.036 1.00 61.68 ? 34 A A "C1'" 1 -ATOM 715 N N9 . A A 1 36 ? 41.892 74.775 8.351 1.00 62.69 ? 34 A A N9 1 -ATOM 716 C C8 . A A 1 36 ? 41.964 73.508 8.888 1.00 59.67 ? 34 A A C8 1 -ATOM 717 N N7 . A A 1 36 ? 41.625 72.555 8.062 1.00 60.29 ? 34 A A N7 1 -ATOM 718 C C5 . A A 1 36 ? 41.309 73.248 6.901 1.00 56.84 ? 34 A A C5 1 -ATOM 719 C C6 . A A 1 36 ? 40.881 72.797 5.650 1.00 55.75 ? 34 A A C6 1 -ATOM 720 N N6 . A A 1 36 ? 40.702 71.500 5.397 1.00 55.27 ? 34 A A N6 1 -ATOM 721 N N1 . A A 1 36 ? 40.651 73.711 4.680 1.00 55.68 ? 34 A A N1 1 -ATOM 722 C C2 . A A 1 36 ? 40.841 75.007 4.980 1.00 57.23 ? 34 A A C2 1 -ATOM 723 N N3 . A A 1 36 ? 41.244 75.553 6.128 1.00 58.15 ? 34 A A N3 1 -ATOM 724 C C4 . A A 1 36 ? 41.471 74.604 7.054 1.00 56.30 ? 34 A A C4 1 -ATOM 725 P P . C A 1 37 ? 38.483 76.786 12.005 1.00 76.69 ? 35 C A P 1 -ATOM 726 O OP1 . C A 1 37 ? 37.978 77.795 12.994 1.00 72.03 ? 35 C A OP1 1 -ATOM 727 O OP2 . C A 1 37 ? 38.354 75.315 12.196 1.00 64.80 ? 35 C A OP2 1 -ATOM 728 O "O5'" . C A 1 37 ? 37.796 77.156 10.619 1.00 65.97 ? 35 C A "O5'" 1 -ATOM 729 C "C5'" . C A 1 37 ? 37.961 78.449 10.058 1.00 66.67 ? 35 C A "C5'" 1 -ATOM 730 C "C4'" . C A 1 37 ? 37.495 78.484 8.628 1.00 62.56 ? 35 C A "C4'" 1 -ATOM 731 O "O4'" . C A 1 37 ? 38.338 77.638 7.808 1.00 65.50 ? 35 C A "O4'" 1 -ATOM 732 C "C3'" . C A 1 37 ? 36.103 77.938 8.386 1.00 62.35 ? 35 C A "C3'" 1 -ATOM 733 O "O3'" . C A 1 37 ? 35.081 78.848 8.752 1.00 68.30 ? 35 C A "O3'" 1 -ATOM 734 C "C2'" . C A 1 37 ? 36.140 77.589 6.902 1.00 58.30 ? 35 C A "C2'" 1 -ATOM 735 O "O2'" . C A 1 37 ? 36.021 78.762 6.110 1.00 59.59 ? 35 C A "O2'" 1 -ATOM 736 C "C1'" . C A 1 37 ? 37.569 77.067 6.761 1.00 60.39 ? 35 C A "C1'" 1 -ATOM 737 N N1 . C A 1 37 ? 37.664 75.586 6.831 1.00 55.70 ? 35 C A N1 1 -ATOM 738 C C2 . C A 1 37 ? 37.370 74.813 5.685 1.00 54.84 ? 35 C A C2 1 -ATOM 739 O O2 . C A 1 37 ? 37.014 75.394 4.644 1.00 52.48 ? 35 C A O2 1 -ATOM 740 N N3 . C A 1 37 ? 37.462 73.455 5.725 1.00 53.66 ? 35 C A N3 1 -ATOM 741 C C4 . C A 1 37 ? 37.850 72.865 6.852 1.00 54.15 ? 35 C A C4 1 -ATOM 742 N N4 . C A 1 37 ? 37.940 71.528 6.866 1.00 53.12 ? 35 C A N4 1 -ATOM 743 C C5 . C A 1 37 ? 38.164 73.619 8.022 1.00 55.58 ? 35 C A C5 1 -ATOM 744 C C6 . C A 1 37 ? 38.055 74.960 7.975 1.00 57.99 ? 35 C A C6 1 -ATOM 745 P P . A A 1 38 ? 33.665 78.286 9.263 1.00 66.63 ? 36 A A P 1 -ATOM 746 O OP1 . A A 1 38 ? 32.855 79.455 9.733 1.00 71.95 ? 36 A A OP1 1 -ATOM 747 O OP2 . A A 1 38 ? 33.913 77.116 10.151 1.00 59.07 ? 36 A A OP2 1 -ATOM 748 O "O5'" . A A 1 38 ? 32.994 77.722 7.935 1.00 60.64 ? 36 A A "O5'" 1 -ATOM 749 C "C5'" . A A 1 38 ? 32.692 78.596 6.864 1.00 55.88 ? 36 A A "C5'" 1 -ATOM 750 C "C4'" . A A 1 38 ? 32.260 77.822 5.658 1.00 54.89 ? 36 A A "C4'" 1 -ATOM 751 O "O4'" . A A 1 38 ? 33.334 76.951 5.238 1.00 53.65 ? 36 A A "O4'" 1 -ATOM 752 C "C3'" . A A 1 38 ? 31.109 76.866 5.866 1.00 56.64 ? 36 A A "C3'" 1 -ATOM 753 O "O3'" . A A 1 38 ? 29.848 77.503 5.926 1.00 63.84 ? 36 A A "O3'" 1 -ATOM 754 C "C2'" . A A 1 38 ? 31.277 75.905 4.696 1.00 57.45 ? 36 A A "C2'" 1 -ATOM 755 O "O2'" . A A 1 38 ? 30.825 76.510 3.493 1.00 54.31 ? 36 A A "O2'" 1 -ATOM 756 C "C1'" . A A 1 38 ? 32.799 75.800 4.625 1.00 54.70 ? 36 A A "C1'" 1 -ATOM 757 N N9 . A A 1 38 ? 33.345 74.615 5.306 1.00 49.86 ? 36 A A N9 1 -ATOM 758 C C8 . A A 1 38 ? 33.976 74.524 6.534 1.00 51.66 ? 36 A A C8 1 -ATOM 759 N N7 . A A 1 38 ? 34.397 73.309 6.832 1.00 49.31 ? 36 A A N7 1 -ATOM 760 C C5 . A A 1 38 ? 34.021 72.563 5.716 1.00 47.66 ? 36 A A C5 1 -ATOM 761 C C6 . A A 1 38 ? 34.183 71.215 5.394 1.00 44.52 ? 36 A A C6 1 -ATOM 762 N N6 . A A 1 38 ? 34.776 70.318 6.213 1.00 43.24 ? 36 A A N6 1 -ATOM 763 N N1 . A A 1 38 ? 33.712 70.799 4.201 1.00 45.30 ? 36 A A N1 1 -ATOM 764 C C2 . A A 1 38 ? 33.119 71.686 3.401 1.00 46.40 ? 36 A A C2 1 -ATOM 765 N N3 . A A 1 38 ? 32.909 72.989 3.588 1.00 49.78 ? 36 A A N3 1 -ATOM 766 C C4 . A A 1 38 ? 33.390 73.358 4.776 1.00 50.35 ? 36 A A C4 1 -ATOM 767 P P . G A 1 39 ? 28.674 76.828 6.793 1.00 63.44 ? 37 G A P 1 -ATOM 768 O OP1 . G A 1 39 ? 27.580 77.820 7.019 1.00 64.35 ? 37 G A OP1 1 -ATOM 769 O OP2 . G A 1 39 ? 29.339 76.182 7.961 1.00 58.87 ? 37 G A OP2 1 -ATOM 770 O "O5'" . G A 1 39 ? 28.144 75.659 5.850 1.00 56.64 ? 37 G A "O5'" 1 -ATOM 771 C "C5'" . G A 1 39 ? 27.726 75.909 4.519 1.00 53.71 ? 37 G A "C5'" 1 -ATOM 772 C "C4'" . G A 1 39 ? 27.516 74.611 3.784 1.00 58.40 ? 37 G A "C4'" 1 -ATOM 773 O "O4'" . G A 1 39 ? 28.799 73.950 3.568 1.00 54.13 ? 37 G A "O4'" 1 -ATOM 774 C "C3'" . G A 1 39 ? 26.713 73.562 4.523 1.00 53.09 ? 37 G A "C3'" 1 -ATOM 775 O "O3'" . G A 1 39 ? 25.311 73.802 4.558 1.00 62.46 ? 37 G A "O3'" 1 -ATOM 776 C "C2'" . G A 1 39 ? 27.137 72.269 3.819 1.00 53.34 ? 37 G A "C2'" 1 -ATOM 777 O "O2'" . G A 1 39 ? 26.484 72.124 2.563 1.00 57.37 ? 37 G A "O2'" 1 -ATOM 778 C "C1'" . G A 1 39 ? 28.619 72.543 3.568 1.00 52.15 ? 37 G A "C1'" 1 -ATOM 779 N N9 . G A 1 39 ? 29.475 71.965 4.616 1.00 48.16 ? 37 G A N9 1 -ATOM 780 C C8 . G A 1 39 ? 30.035 72.638 5.679 1.00 49.76 ? 37 G A C8 1 -ATOM 781 N N7 . G A 1 39 ? 30.781 71.867 6.432 1.00 50.38 ? 37 G A N7 1 -ATOM 782 C C5 . G A 1 39 ? 30.696 70.624 5.824 1.00 46.67 ? 37 G A C5 1 -ATOM 783 C C6 . G A 1 39 ? 31.268 69.392 6.196 1.00 47.01 ? 37 G A C6 1 -ATOM 784 O O6 . G A 1 39 ? 32.004 69.126 7.142 1.00 47.24 ? 37 G A O6 1 -ATOM 785 N N1 . G A 1 39 ? 30.927 68.382 5.322 1.00 48.61 ? 37 G A N1 1 -ATOM 786 C C2 . G A 1 39 ? 30.128 68.527 4.226 1.00 46.73 ? 37 G A C2 1 -ATOM 787 N N2 . G A 1 39 ? 29.940 67.388 3.542 1.00 49.82 ? 37 G A N2 1 -ATOM 788 N N3 . G A 1 39 ? 29.572 69.663 3.852 1.00 49.02 ? 37 G A N3 1 -ATOM 789 C C4 . G A 1 39 ? 29.895 70.664 4.701 1.00 48.65 ? 37 G A C4 1 -ATOM 790 P P . A A 1 40 ? 24.415 73.165 5.749 1.00 55.58 ? 38 A A P 1 -ATOM 791 O OP1 . A A 1 40 ? 22.977 73.421 5.453 1.00 63.38 ? 38 A A OP1 1 -ATOM 792 O OP2 . A A 1 40 ? 25.039 73.560 7.049 1.00 53.36 ? 38 A A OP2 1 -ATOM 793 O "O5'" . A A 1 40 ? 24.569 71.604 5.561 1.00 47.12 ? 38 A A "O5'" 1 -ATOM 794 C "C5'" . A A 1 40 ? 23.986 70.976 4.440 1.00 47.73 ? 38 A A "C5'" 1 -ATOM 795 C "C4'" . A A 1 40 ? 24.332 69.524 4.422 1.00 50.18 ? 38 A A "C4'" 1 -ATOM 796 O "O4'" . A A 1 40 ? 25.767 69.350 4.301 1.00 49.63 ? 38 A A "O4'" 1 -ATOM 797 C "C3'" . A A 1 40 ? 23.991 68.762 5.681 1.00 49.96 ? 38 A A "C3'" 1 -ATOM 798 O "O3'" . A A 1 40 ? 22.624 68.428 5.739 1.00 60.81 ? 38 A A "O3'" 1 -ATOM 799 C "C2'" . A A 1 40 ? 24.888 67.551 5.559 1.00 49.92 ? 38 A A "C2'" 1 -ATOM 800 O "O2'" . A A 1 40 ? 24.361 66.688 4.574 1.00 50.67 ? 38 A A "O2'" 1 -ATOM 801 C "C1'" . A A 1 40 ? 26.163 68.193 5.009 1.00 47.81 ? 38 A A "C1'" 1 -ATOM 802 N N9 . A A 1 40 ? 27.030 68.599 6.120 1.00 41.62 ? 38 A A N9 1 -ATOM 803 C C8 . A A 1 40 ? 27.133 69.808 6.747 1.00 44.47 ? 38 A A C8 1 -ATOM 804 N N7 . A A 1 40 ? 27.979 69.803 7.747 1.00 43.98 ? 38 A A N7 1 -ATOM 805 C C5 . A A 1 40 ? 28.437 68.503 7.780 1.00 41.68 ? 38 A A C5 1 -ATOM 806 C C6 . A A 1 40 ? 29.363 67.845 8.601 1.00 39.66 ? 38 A A C6 1 -ATOM 807 N N6 . A A 1 40 ? 30.003 68.456 9.581 1.00 39.57 ? 38 A A N6 1 -ATOM 808 N N1 . A A 1 40 ? 29.608 66.549 8.380 1.00 42.09 ? 38 A A N1 1 -ATOM 809 C C2 . A A 1 40 ? 28.955 65.957 7.375 1.00 41.63 ? 38 A A C2 1 -ATOM 810 N N3 . A A 1 40 ? 28.068 66.473 6.532 1.00 43.48 ? 38 A A N3 1 -ATOM 811 C C4 . A A 1 40 ? 27.854 67.755 6.798 1.00 42.10 ? 38 A A C4 1 -ATOM 812 P P . U A 1 41 ? 21.866 68.350 7.152 1.00 53.44 ? 39 U A P 1 -ATOM 813 O OP1 . U A 1 41 ? 20.453 68.051 6.829 1.00 56.48 ? 39 U A OP1 1 -ATOM 814 O OP2 . U A 1 41 ? 22.167 69.566 7.942 1.00 47.09 ? 39 U A OP2 1 -ATOM 815 O "O5'" . U A 1 41 ? 22.503 67.062 7.808 1.00 46.06 ? 39 U A "O5'" 1 -ATOM 816 C "C5'" . U A 1 41 ? 22.316 65.789 7.209 1.00 48.20 ? 39 U A "C5'" 1 -ATOM 817 C "C4'" . U A 1 41 ? 23.182 64.755 7.871 1.00 48.92 ? 39 U A "C4'" 1 -ATOM 818 O "O4'" . U A 1 41 ? 24.566 65.177 7.808 1.00 48.06 ? 39 U A "O4'" 1 -ATOM 819 C "C3'" . U A 1 41 ? 22.930 64.537 9.354 1.00 49.89 ? 39 U A "C3'" 1 -ATOM 820 O "O3'" . U A 1 41 ? 21.861 63.639 9.586 1.00 53.12 ? 39 U A "O3'" 1 -ATOM 821 C "C2'" . U A 1 41 ? 24.271 64.008 9.856 1.00 48.77 ? 39 U A "C2'" 1 -ATOM 822 O "O2'" . U A 1 41 ? 24.385 62.618 9.614 1.00 51.27 ? 39 U A "O2'" 1 -ATOM 823 C "C1'" . U A 1 41 ? 25.262 64.741 8.951 1.00 41.84 ? 39 U A "C1'" 1 -ATOM 824 N N1 . U A 1 41 ? 25.821 65.926 9.609 1.00 44.48 ? 39 U A N1 1 -ATOM 825 C C2 . U A 1 41 ? 26.945 65.711 10.352 1.00 43.10 ? 39 U A C2 1 -ATOM 826 O O2 . U A 1 41 ? 27.426 64.593 10.443 1.00 46.01 ? 39 U A O2 1 -ATOM 827 N N3 . U A 1 41 ? 27.462 66.820 10.965 1.00 40.40 ? 39 U A N3 1 -ATOM 828 C C4 . U A 1 41 ? 26.926 68.085 10.865 1.00 42.57 ? 39 U A C4 1 -ATOM 829 O O4 . U A 1 41 ? 27.463 69.004 11.472 1.00 42.39 ? 39 U A O4 1 -ATOM 830 C C5 . U A 1 41 ? 25.747 68.221 10.056 1.00 44.55 ? 39 U A C5 1 -ATOM 831 C C6 . U A 1 41 ? 25.236 67.154 9.456 1.00 44.75 ? 39 U A C6 1 -ATOM 832 P P . A A 1 42 ? 20.705 64.007 10.636 1.00 50.05 ? 40 A A P 1 -ATOM 833 O OP1 . A A 1 42 ? 20.512 65.459 10.611 1.00 47.31 ? 40 A A OP1 1 -ATOM 834 O OP2 . A A 1 42 ? 20.986 63.308 11.923 1.00 49.13 ? 40 A A OP2 1 -ATOM 835 O "O5'" . A A 1 42 ? 19.410 63.400 9.951 1.00 52.10 ? 40 A A "O5'" 1 -ATOM 836 C "C5'" . A A 1 42 ? 19.065 63.788 8.635 1.00 51.65 ? 40 A A "C5'" 1 -ATOM 837 C "C4'" . A A 1 42 ? 17.851 63.051 8.154 1.00 50.03 ? 40 A A "C4'" 1 -ATOM 838 O "O4'" . A A 1 42 ? 18.143 61.636 8.084 1.00 50.30 ? 40 A A "O4'" 1 -ATOM 839 C "C3'" . A A 1 42 ? 16.639 63.121 9.060 1.00 45.03 ? 40 A A "C3'" 1 -ATOM 840 O "O3'" . A A 1 42 ? 15.910 64.310 8.912 1.00 44.80 ? 40 A A "O3'" 1 -ATOM 841 C "C2'" . A A 1 42 ? 15.853 61.898 8.639 1.00 49.64 ? 40 A A "C2'" 1 -ATOM 842 O "O2'" . A A 1 42 ? 15.186 62.177 7.420 1.00 47.94 ? 40 A A "O2'" 1 -ATOM 843 C "C1'" . A A 1 42 ? 16.979 60.897 8.378 1.00 47.85 ? 40 A A "C1'" 1 -ATOM 844 N N9 . A A 1 42 ? 17.264 60.063 9.561 1.00 49.74 ? 40 A A N9 1 -ATOM 845 C C8 . A A 1 42 ? 18.312 60.185 10.428 1.00 51.83 ? 40 A A C8 1 -ATOM 846 N N7 . A A 1 42 ? 18.323 59.300 11.390 1.00 46.94 ? 40 A A N7 1 -ATOM 847 C C5 . A A 1 42 ? 17.215 58.544 11.133 1.00 45.92 ? 40 A A C5 1 -ATOM 848 C C6 . A A 1 42 ? 16.678 57.444 11.806 1.00 45.54 ? 40 A A C6 1 -ATOM 849 N N6 . A A 1 42 ? 17.229 56.920 12.896 1.00 46.46 ? 40 A A N6 1 -ATOM 850 N N1 . A A 1 42 ? 15.552 56.911 11.318 1.00 47.86 ? 40 A A N1 1 -ATOM 851 C C2 . A A 1 42 ? 15.012 57.453 10.230 1.00 44.94 ? 40 A A C2 1 -ATOM 852 N N3 . A A 1 42 ? 15.412 58.487 9.506 1.00 49.21 ? 40 A A N3 1 -ATOM 853 C C4 . A A 1 42 ? 16.548 58.990 10.017 1.00 48.50 ? 40 A A C4 1 -ATOM 854 P P . A A 1 43 ? 15.331 65.024 10.219 1.00 47.11 ? 41 A A P 1 -ATOM 855 O OP1 . A A 1 43 ? 14.760 66.335 9.842 1.00 57.10 ? 41 A A OP1 1 -ATOM 856 O OP2 . A A 1 43 ? 16.405 64.974 11.256 1.00 44.90 ? 41 A A OP2 1 -ATOM 857 O "O5'" . A A 1 43 ? 14.139 64.047 10.660 1.00 43.73 ? 41 A A "O5'" 1 -ATOM 858 C "C5'" . A A 1 43 ? 13.129 63.647 9.740 1.00 43.43 ? 41 A A "C5'" 1 -ATOM 859 C "C4'" . A A 1 43 ? 12.395 62.444 10.261 1.00 42.36 ? 41 A A "C4'" 1 -ATOM 860 O "O4'" . A A 1 43 ? 13.314 61.335 10.359 1.00 43.19 ? 41 A A "O4'" 1 -ATOM 861 C "C3'" . A A 1 43 ? 11.848 62.613 11.671 1.00 41.63 ? 41 A A "C3'" 1 -ATOM 862 O "O3'" . A A 1 43 ? 10.569 63.237 11.648 1.00 40.86 ? 41 A A "O3'" 1 -ATOM 863 C "C2'" . A A 1 43 ? 11.828 61.187 12.195 1.00 42.12 ? 41 A A "C2'" 1 -ATOM 864 O "O2'" . A A 1 43 ? 10.683 60.514 11.695 1.00 40.19 ? 41 A A "O2'" 1 -ATOM 865 C "C1'" . A A 1 43 ? 13.072 60.599 11.530 1.00 39.94 ? 41 A A "C1'" 1 -ATOM 866 N N9 . A A 1 43 ? 14.271 60.690 12.380 1.00 41.60 ? 41 A A N9 1 -ATOM 867 C C8 . A A 1 43 ? 15.275 61.631 12.359 1.00 40.35 ? 41 A A C8 1 -ATOM 868 N N7 . A A 1 43 ? 16.204 61.395 13.270 1.00 38.69 ? 41 A A N7 1 -ATOM 869 C C5 . A A 1 43 ? 15.777 60.246 13.922 1.00 38.93 ? 41 A A C5 1 -ATOM 870 C C6 . A A 1 43 ? 16.299 59.485 14.981 1.00 39.71 ? 41 A A C6 1 -ATOM 871 N N6 . A A 1 43 ? 17.430 59.755 15.628 1.00 35.25 ? 41 A A N6 1 -ATOM 872 N N1 . A A 1 43 ? 15.604 58.399 15.382 1.00 41.47 ? 41 A A N1 1 -ATOM 873 C C2 . A A 1 43 ? 14.457 58.107 14.769 1.00 36.70 ? 41 A A C2 1 -ATOM 874 N N3 . A A 1 43 ? 13.878 58.733 13.753 1.00 37.18 ? 41 A A N3 1 -ATOM 875 C C4 . A A 1 43 ? 14.597 59.806 13.384 1.00 37.65 ? 41 A A C4 1 -ATOM 876 P P . U A 1 44 ? 10.021 64.058 12.917 1.00 40.50 ? 42 U A P 1 -ATOM 877 O OP1 . U A 1 44 ? 8.859 64.853 12.440 1.00 49.82 ? 42 U A OP1 1 -ATOM 878 O OP2 . U A 1 44 ? 11.123 64.673 13.696 1.00 37.84 ? 42 U A OP2 1 -ATOM 879 O "O5'" . U A 1 44 ? 9.569 62.916 13.943 1.00 35.23 ? 42 U A "O5'" 1 -ATOM 880 C "C5'" . U A 1 44 ? 8.681 61.871 13.571 1.00 43.93 ? 42 U A "C5'" 1 -ATOM 881 C "C4'" . U A 1 44 ? 8.686 60.779 14.609 1.00 36.09 ? 42 U A "C4'" 1 -ATOM 882 O "O4'" . U A 1 44 ? 10.060 60.396 14.888 1.00 32.82 ? 42 U A "O4'" 1 -ATOM 883 C "C3'" . U A 1 44 ? 8.095 61.187 15.951 1.00 36.65 ? 42 U A "C3'" 1 -ATOM 884 O "O3'" . U A 1 44 ? 7.551 60.041 16.593 1.00 38.29 ? 42 U A "O3'" 1 -ATOM 885 C "C2'" . U A 1 44 ? 9.313 61.594 16.736 1.00 32.78 ? 42 U A "C2'" 1 -ATOM 886 O "O2'" . U A 1 44 ? 9.139 61.549 18.129 1.00 34.83 ? 42 U A "O2'" 1 -ATOM 887 C "C1'" . U A 1 44 ? 10.316 60.543 16.265 1.00 30.89 ? 42 U A "C1'" 1 -ATOM 888 N N1 . U A 1 44 ? 11.718 60.953 16.447 1.00 29.02 ? 42 U A N1 1 -ATOM 889 C C2 . U A 1 44 ? 12.517 60.247 17.334 1.00 29.24 ? 42 U A C2 1 -ATOM 890 O O2 . U A 1 44 ? 12.116 59.306 17.949 1.00 30.71 ? 42 U A O2 1 -ATOM 891 N N3 . U A 1 44 ? 13.813 60.674 17.509 1.00 32.52 ? 42 U A N3 1 -ATOM 892 C C4 . U A 1 44 ? 14.332 61.783 16.870 1.00 30.37 ? 42 U A C4 1 -ATOM 893 O O4 . U A 1 44 ? 15.491 62.063 17.096 1.00 29.75 ? 42 U A O4 1 -ATOM 894 C C5 . U A 1 44 ? 13.465 62.476 15.969 1.00 30.88 ? 42 U A C5 1 -ATOM 895 C C6 . U A 1 44 ? 12.212 62.039 15.787 1.00 32.10 ? 42 U A C6 1 -ATOM 896 P P . C A 1 45 ? 6.113 60.173 17.307 1.00 49.98 ? 43 C A P 1 -ATOM 897 O OP1 . C A 1 45 ? 5.175 60.399 16.186 1.00 46.23 ? 43 C A OP1 1 -ATOM 898 O OP2 . C A 1 45 ? 6.171 61.111 18.458 1.00 44.20 ? 43 C A OP2 1 -ATOM 899 O "O5'" . C A 1 45 ? 5.948 58.767 18.033 1.00 41.84 ? 43 C A "O5'" 1 -ATOM 900 C "C5'" . C A 1 45 ? 5.635 57.612 17.304 1.00 41.29 ? 43 C A "C5'" 1 -ATOM 901 C "C4'" . C A 1 45 ? 4.812 56.721 18.175 1.00 35.74 ? 43 C A "C4'" 1 -ATOM 902 O "O4'" . C A 1 45 ? 5.659 55.933 19.031 1.00 32.58 ? 43 C A "O4'" 1 -ATOM 903 C "C3'" . C A 1 45 ? 3.913 57.446 19.153 1.00 33.10 ? 43 C A "C3'" 1 -ATOM 904 O "O3'" . C A 1 45 ? 2.783 57.974 18.509 1.00 31.88 ? 43 C A "O3'" 1 -ATOM 905 C "C2'" . C A 1 45 ? 3.601 56.330 20.136 1.00 36.03 ? 43 C A "C2'" 1 -ATOM 906 O "O2'" . C A 1 45 ? 2.707 55.425 19.507 1.00 35.32 ? 43 C A "O2'" 1 -ATOM 907 C "C1'" . C A 1 45 ? 4.980 55.649 20.236 1.00 33.39 ? 43 C A "C1'" 1 -ATOM 908 N N1 . C A 1 45 ? 5.775 56.218 21.342 1.00 35.47 ? 43 C A N1 1 -ATOM 909 C C2 . C A 1 45 ? 5.373 55.940 22.642 1.00 33.00 ? 43 C A C2 1 -ATOM 910 O O2 . C A 1 45 ? 4.378 55.222 22.767 1.00 36.52 ? 43 C A O2 1 -ATOM 911 N N3 . C A 1 45 ? 6.025 56.467 23.709 1.00 30.84 ? 43 C A N3 1 -ATOM 912 C C4 . C A 1 45 ? 7.064 57.291 23.477 1.00 32.35 ? 43 C A C4 1 -ATOM 913 N N4 . C A 1 45 ? 7.662 57.847 24.528 1.00 24.72 ? 43 C A N4 1 -ATOM 914 C C5 . C A 1 45 ? 7.503 57.607 22.164 1.00 27.95 ? 43 C A C5 1 -ATOM 915 C C6 . C A 1 45 ? 6.850 57.058 21.117 1.00 34.89 ? 43 C A C6 1 -ATOM 916 P P . G A 1 46 ? 1.951 59.195 19.139 1.00 36.29 ? 44 G A P 1 -ATOM 917 O OP1 . G A 1 46 ? 1.068 59.533 18.008 1.00 36.17 ? 44 G A OP1 1 -ATOM 918 O OP2 . G A 1 46 ? 2.929 60.184 19.731 1.00 36.51 ? 44 G A OP2 1 -ATOM 919 O "O5'" . G A 1 46 ? 1.160 58.576 20.378 1.00 36.15 ? 44 G A "O5'" 1 -ATOM 920 C "C5'" . G A 1 46 ? 0.157 57.579 20.204 1.00 32.40 ? 44 G A "C5'" 1 -ATOM 921 C "C4'" . G A 1 46 ? -0.433 57.173 21.537 1.00 33.72 ? 44 G A "C4'" 1 -ATOM 922 O "O4'" . G A 1 46 ? 0.603 56.556 22.333 1.00 31.86 ? 44 G A "O4'" 1 -ATOM 923 C "C3'" . G A 1 46 ? -0.932 58.311 22.428 1.00 35.99 ? 44 G A "C3'" 1 -ATOM 924 O "O3'" . G A 1 46 ? -2.202 58.820 22.116 1.00 37.90 ? 44 G A "O3'" 1 -ATOM 925 C "C2'" . G A 1 46 ? -0.845 57.713 23.818 1.00 38.72 ? 44 G A "C2'" 1 -ATOM 926 O "O2'" . G A 1 46 ? -1.909 56.808 24.071 1.00 35.50 ? 44 G A "O2'" 1 -ATOM 927 C "C1'" . G A 1 46 ? 0.436 56.908 23.696 1.00 32.22 ? 44 G A "C1'" 1 -ATOM 928 N N9 . G A 1 46 ? 1.584 57.712 24.095 1.00 28.34 ? 44 G A N9 1 -ATOM 929 C C8 . G A 1 46 ? 2.493 58.303 23.233 1.00 30.35 ? 44 G A C8 1 -ATOM 930 N N7 . G A 1 46 ? 3.426 58.918 23.907 1.00 29.58 ? 44 G A N7 1 -ATOM 931 C C5 . G A 1 46 ? 3.107 58.757 25.251 1.00 29.66 ? 44 G A C5 1 -ATOM 932 C C6 . G A 1 46 ? 3.740 59.188 26.411 1.00 28.94 ? 44 G A C6 1 -ATOM 933 O O6 . G A 1 46 ? 4.791 59.846 26.586 1.00 28.60 ? 44 G A O6 1 -ATOM 934 N N1 . G A 1 46 ? 3.071 58.718 27.524 1.00 29.76 ? 44 G A N1 1 -ATOM 935 C C2 . G A 1 46 ? 1.919 57.962 27.573 1.00 32.32 ? 44 G A C2 1 -ATOM 936 N N2 . G A 1 46 ? 1.439 57.665 28.816 1.00 27.34 ? 44 G A N2 1 -ATOM 937 N N3 . G A 1 46 ? 1.320 57.572 26.480 1.00 27.29 ? 44 G A N3 1 -ATOM 938 C C4 . G A 1 46 ? 1.962 57.979 25.380 1.00 29.17 ? 44 G A C4 1 -ATOM 939 P P . G A 1 47 ? -2.526 60.366 22.448 1.00 41.21 ? 45 G A P 1 -ATOM 940 O OP1 . G A 1 47 ? -3.835 60.672 21.851 1.00 48.56 ? 45 G A OP1 1 -ATOM 941 O OP2 . G A 1 47 ? -1.365 61.218 22.043 1.00 47.52 ? 45 G A OP2 1 -ATOM 942 O "O5'" . G A 1 47 ? -2.471 60.479 24.047 1.00 37.59 ? 45 G A "O5'" 1 -ATOM 943 C "C5'" . G A 1 47 ? -3.480 59.916 24.864 1.00 45.47 ? 45 G A "C5'" 1 -ATOM 944 C "C4'" . G A 1 47 ? -3.141 60.014 26.329 1.00 43.26 ? 45 G A "C4'" 1 -ATOM 945 O "O4'" . G A 1 47 ? -1.864 59.360 26.596 1.00 40.45 ? 45 G A "O4'" 1 -ATOM 946 C "C3'" . G A 1 47 ? -2.954 61.402 26.921 1.00 41.23 ? 45 G A "C3'" 1 -ATOM 947 O "O3'" . G A 1 47 ? -4.167 62.099 27.223 1.00 53.58 ? 45 G A "O3'" 1 -ATOM 948 C "C2'" . G A 1 47 ? -2.177 61.080 28.174 1.00 40.81 ? 45 G A "C2'" 1 -ATOM 949 O "O2'" . G A 1 47 ? -3.033 60.432 29.092 1.00 38.06 ? 45 G A "O2'" 1 -ATOM 950 C "C1'" . G A 1 47 ? -1.199 60.053 27.640 1.00 38.50 ? 45 G A "C1'" 1 -ATOM 951 N N9 . G A 1 47 ? 0.015 60.741 27.135 1.00 33.27 ? 45 G A N9 1 -ATOM 952 C C8 . G A 1 47 ? 0.431 61.041 25.845 1.00 30.96 ? 45 G A C8 1 -ATOM 953 N N7 . G A 1 47 ? 1.589 61.706 25.847 1.00 33.47 ? 45 G A N7 1 -ATOM 954 C C5 . G A 1 47 ? 1.924 61.838 27.201 1.00 30.17 ? 45 G A C5 1 -ATOM 955 C C6 . G A 1 47 ? 3.043 62.444 27.853 1.00 31.55 ? 45 G A C6 1 -ATOM 956 O O6 . G A 1 47 ? 4.050 63.004 27.356 1.00 27.88 ? 45 G A O6 1 -ATOM 957 N N1 . G A 1 47 ? 2.971 62.327 29.231 1.00 31.42 ? 45 G A N1 1 -ATOM 958 C C2 . G A 1 47 ? 1.950 61.704 29.938 1.00 31.15 ? 45 G A C2 1 -ATOM 959 N N2 . G A 1 47 ? 2.066 61.691 31.268 1.00 29.64 ? 45 G A N2 1 -ATOM 960 N N3 . G A 1 47 ? 0.911 61.152 29.365 1.00 30.33 ? 45 G A N3 1 -ATOM 961 C C4 . G A 1 47 ? 0.966 61.240 28.000 1.00 31.92 ? 45 G A C4 1 -ATOM 962 P P . G A 1 48 ? -4.228 63.723 27.219 1.00 49.85 ? 46 G A P 1 -ATOM 963 O OP1 . G A 1 48 ? -5.643 64.115 27.306 1.00 63.60 ? 46 G A OP1 1 -ATOM 964 O OP2 . G A 1 48 ? -3.325 64.315 26.200 1.00 50.19 ? 46 G A OP2 1 -ATOM 965 O "O5'" . G A 1 48 ? -3.516 64.214 28.552 1.00 42.51 ? 46 G A "O5'" 1 -ATOM 966 C "C5'" . G A 1 48 ? -3.864 63.653 29.791 1.00 39.94 ? 46 G A "C5'" 1 -ATOM 967 C "C4'" . G A 1 48 ? -2.850 63.971 30.842 1.00 37.93 ? 46 G A "C4'" 1 -ATOM 968 O "O4'" . G A 1 48 ? -1.549 63.420 30.499 1.00 38.53 ? 46 G A "O4'" 1 -ATOM 969 C "C3'" . G A 1 48 ? -2.567 65.442 31.077 1.00 36.78 ? 46 G A "C3'" 1 -ATOM 970 O "O3'" . G A 1 48 ? -3.565 66.050 31.856 1.00 35.55 ? 46 G A "O3'" 1 -ATOM 971 C "C2'" . G A 1 48 ? -1.255 65.386 31.803 1.00 34.29 ? 46 G A "C2'" 1 -ATOM 972 O "O2'" . G A 1 48 ? -1.508 65.000 33.139 1.00 33.33 ? 46 G A "O2'" 1 -ATOM 973 C "C1'" . G A 1 48 ? -0.547 64.223 31.080 1.00 34.95 ? 46 G A "C1'" 1 -ATOM 974 N N9 . G A 1 48 ? 0.355 64.691 30.007 1.00 35.03 ? 46 G A N9 1 -ATOM 975 C C8 . G A 1 48 ? 0.143 64.619 28.651 1.00 31.62 ? 46 G A C8 1 -ATOM 976 N N7 . G A 1 48 ? 1.144 65.125 27.966 1.00 33.67 ? 46 G A N7 1 -ATOM 977 C C5 . G A 1 48 ? 2.100 65.491 28.913 1.00 29.36 ? 46 G A C5 1 -ATOM 978 C C6 . G A 1 48 ? 3.381 66.088 28.719 1.00 29.07 ? 46 G A C6 1 -ATOM 979 O O6 . G A 1 48 ? 3.938 66.371 27.631 1.00 25.11 ? 46 G A O6 1 -ATOM 980 N N1 . G A 1 48 ? 3.983 66.337 29.948 1.00 26.84 ? 46 G A N1 1 -ATOM 981 C C2 . G A 1 48 ? 3.404 66.073 31.181 1.00 29.17 ? 46 G A C2 1 -ATOM 982 N N2 . G A 1 48 ? 4.155 66.368 32.236 1.00 26.71 ? 46 G A N2 1 -ATOM 983 N N3 . G A 1 48 ? 2.195 65.505 31.357 1.00 30.36 ? 46 G A N3 1 -ATOM 984 C C4 . G A 1 48 ? 1.608 65.272 30.181 1.00 28.44 ? 46 G A C4 1 -ATOM 985 P P . U A 1 49 ? -3.931 67.597 31.664 1.00 37.55 ? 47 U A P 1 -ATOM 986 O OP1 . U A 1 49 ? -5.049 67.929 32.588 1.00 42.38 ? 47 U A OP1 1 -ATOM 987 O OP2 . U A 1 49 ? -4.040 67.881 30.213 1.00 31.04 ? 47 U A OP2 1 -ATOM 988 O "O5'" . U A 1 49 ? -2.635 68.354 32.201 1.00 30.02 ? 47 U A "O5'" 1 -ATOM 989 C "C5'" . U A 1 49 ? -2.288 68.293 33.572 1.00 26.34 ? 47 U A "C5'" 1 -ATOM 990 C "C4'" . U A 1 49 ? -0.976 69.015 33.790 1.00 29.25 ? 47 U A "C4'" 1 -ATOM 991 O "O4'" . U A 1 49 ? 0.089 68.316 33.095 1.00 35.36 ? 47 U A "O4'" 1 -ATOM 992 C "C3'" . U A 1 49 ? -0.889 70.427 33.251 1.00 28.49 ? 47 U A "C3'" 1 -ATOM 993 O "O3'" . U A 1 49 ? -1.499 71.340 34.137 1.00 29.93 ? 47 U A "O3'" 1 -ATOM 994 C "C2'" . U A 1 49 ? 0.624 70.628 33.113 1.00 27.97 ? 47 U A "C2'" 1 -ATOM 995 O "O2'" . U A 1 49 ? 1.199 70.824 34.380 1.00 31.20 ? 47 U A "O2'" 1 -ATOM 996 C "C1'" . U A 1 49 ? 1.071 69.237 32.671 1.00 26.06 ? 47 U A "C1'" 1 -ATOM 997 N N1 . U A 1 49 ? 1.200 69.106 31.210 1.00 27.34 ? 47 U A N1 1 -ATOM 998 C C2 . U A 1 49 ? 2.454 69.463 30.681 1.00 23.84 ? 47 U A C2 1 -ATOM 999 O O2 . U A 1 49 ? 3.359 69.913 31.376 1.00 24.95 ? 47 U A O2 1 -ATOM 1000 N N3 . U A 1 49 ? 2.545 69.269 29.344 1.00 21.04 ? 47 U A N3 1 -ATOM 1001 C C4 . U A 1 49 ? 1.588 68.749 28.489 1.00 26.97 ? 47 U A C4 1 -ATOM 1002 O O4 . U A 1 49 ? 1.826 68.657 27.277 1.00 23.91 ? 47 U A O4 1 -ATOM 1003 C C5 . U A 1 49 ? 0.337 68.394 29.124 1.00 22.87 ? 47 U A C5 1 -ATOM 1004 C C6 . U A 1 49 ? 0.216 68.566 30.445 1.00 21.72 ? 47 U A C6 1 -ATOM 1005 P P . G A 1 50 ? -2.692 72.278 33.615 1.00 37.40 ? 48 G A P 1 -ATOM 1006 O OP1 . G A 1 50 ? -3.078 72.897 34.912 1.00 35.41 ? 48 G A OP1 1 -ATOM 1007 O OP2 . G A 1 50 ? -3.546 71.560 32.644 1.00 27.89 ? 48 G A OP2 1 -ATOM 1008 O "O5'" . G A 1 50 ? -1.908 73.340 32.709 1.00 27.36 ? 48 G A "O5'" 1 -ATOM 1009 C "C5'" . G A 1 50 ? -0.956 74.201 33.329 1.00 27.61 ? 48 G A "C5'" 1 -ATOM 1010 C "C4'" . G A 1 50 ? -0.016 74.736 32.288 1.00 28.80 ? 48 G A "C4'" 1 -ATOM 1011 O "O4'" . G A 1 50 ? 0.695 73.578 31.753 1.00 28.18 ? 48 G A "O4'" 1 -ATOM 1012 C "C3'" . G A 1 50 ? -0.686 75.364 31.062 1.00 22.37 ? 48 G A "C3'" 1 -ATOM 1013 O "O3'" . G A 1 50 ? -1.021 76.745 31.247 1.00 26.29 ? 48 G A "O3'" 1 -ATOM 1014 C "C2'" . G A 1 50 ? 0.363 75.141 29.984 1.00 25.46 ? 48 G A "C2'" 1 -ATOM 1015 O "O2'" . G A 1 50 ? 1.371 76.156 30.093 1.00 24.88 ? 48 G A "O2'" 1 -ATOM 1016 C "C1'" . G A 1 50 ? 0.959 73.768 30.386 1.00 26.61 ? 48 G A "C1'" 1 -ATOM 1017 N N9 . G A 1 50 ? 0.319 72.767 29.556 1.00 24.89 ? 48 G A N9 1 -ATOM 1018 C C8 . G A 1 50 ? -0.973 72.278 29.693 1.00 25.82 ? 48 G A C8 1 -ATOM 1019 N N7 . G A 1 50 ? -1.310 71.552 28.640 1.00 24.16 ? 48 G A N7 1 -ATOM 1020 C C5 . G A 1 50 ? -0.205 71.574 27.777 1.00 24.06 ? 48 G A C5 1 -ATOM 1021 C C6 . G A 1 50 ? 0.004 70.998 26.500 1.00 21.99 ? 48 G A C6 1 -ATOM 1022 O O6 . G A 1 50 ? -0.816 70.272 25.871 1.00 25.85 ? 48 G A O6 1 -ATOM 1023 N N1 . G A 1 50 ? 1.264 71.289 25.934 1.00 22.92 ? 48 G A N1 1 -ATOM 1024 C C2 . G A 1 50 ? 2.199 72.016 26.580 1.00 22.48 ? 48 G A C2 1 -ATOM 1025 N N2 . G A 1 50 ? 3.374 72.194 25.913 1.00 20.99 ? 48 G A N2 1 -ATOM 1026 N N3 . G A 1 50 ? 1.990 72.545 27.765 1.00 23.42 ? 48 G A N3 1 -ATOM 1027 C C4 . G A 1 50 ? 0.794 72.335 28.317 1.00 25.34 ? 48 G A C4 1 -ATOM 1028 P P . C A 1 51 ? -2.335 77.421 30.579 1.00 29.88 ? 49 C A P 1 -ATOM 1029 O OP1 . C A 1 51 ? -2.373 78.818 31.095 1.00 32.85 ? 49 C A OP1 1 -ATOM 1030 O OP2 . C A 1 51 ? -3.482 76.534 30.859 1.00 31.43 ? 49 C A OP2 1 -ATOM 1031 O "O5'" . C A 1 51 ? -2.051 77.368 29.013 1.00 26.48 ? 49 C A "O5'" 1 -ATOM 1032 C "C5'" . C A 1 51 ? -3.048 77.611 28.030 1.00 27.58 ? 49 C A "C5'" 1 -ATOM 1033 C "C4'" . C A 1 51 ? -2.415 78.169 26.758 1.00 25.13 ? 49 C A "C4'" 1 -ATOM 1034 O "O4'" . C A 1 51 ? -1.646 79.350 27.121 1.00 30.75 ? 49 C A "O4'" 1 -ATOM 1035 C "C3'" . C A 1 51 ? -1.375 77.273 26.069 1.00 28.73 ? 49 C A "C3'" 1 -ATOM 1036 O "O3'" . C A 1 51 ? -1.900 76.233 25.242 1.00 27.60 ? 49 C A "O3'" 1 -ATOM 1037 C "C2'" . C A 1 51 ? -0.487 78.282 25.333 1.00 29.41 ? 49 C A "C2'" 1 -ATOM 1038 O "O2'" . C A 1 51 ? -0.969 78.711 24.085 1.00 28.60 ? 49 C A "O2'" 1 -ATOM 1039 C "C1'" . C A 1 51 ? -0.525 79.489 26.257 1.00 29.15 ? 49 C A "C1'" 1 -ATOM 1040 N N1 . C A 1 51 ? 0.740 79.628 27.031 1.00 28.08 ? 49 C A N1 1 -ATOM 1041 C C2 . C A 1 51 ? 1.886 80.021 26.344 1.00 28.83 ? 49 C A C2 1 -ATOM 1042 O O2 . C A 1 51 ? 1.779 80.194 25.119 1.00 27.55 ? 49 C A O2 1 -ATOM 1043 N N3 . C A 1 51 ? 3.060 80.210 27.026 1.00 26.80 ? 49 C A N3 1 -ATOM 1044 C C4 . C A 1 51 ? 3.109 79.955 28.348 1.00 30.74 ? 49 C A C4 1 -ATOM 1045 N N4 . C A 1 51 ? 4.255 80.096 29.060 1.00 25.70 ? 49 C A N4 1 -ATOM 1046 C C5 . C A 1 51 ? 1.950 79.551 29.067 1.00 27.86 ? 49 C A C5 1 -ATOM 1047 C C6 . C A 1 51 ? 0.799 79.403 28.375 1.00 31.05 ? 49 C A C6 1 -ATOM 1048 P P . A A 1 52 ? -1.402 74.716 25.411 1.00 27.93 ? 50 A A P 1 -ATOM 1049 O OP1 . A A 1 52 ? -2.211 73.851 24.507 1.00 24.65 ? 50 A A OP1 1 -ATOM 1050 O OP2 . A A 1 52 ? -1.193 74.312 26.847 1.00 24.11 ? 50 A A OP2 1 -ATOM 1051 O "O5'" . A A 1 52 ? 0.036 74.712 24.701 1.00 27.86 ? 50 A A "O5'" 1 -ATOM 1052 C "C5'" . A A 1 52 ? 0.162 75.239 23.377 1.00 26.40 ? 50 A A "C5'" 1 -ATOM 1053 C "C4'" . A A 1 52 ? 1.617 75.445 23.039 1.00 28.26 ? 50 A A "C4'" 1 -ATOM 1054 O "O4'" . A A 1 52 ? 2.133 76.483 23.884 1.00 30.37 ? 50 A A "O4'" 1 -ATOM 1055 C "C3'" . A A 1 52 ? 2.527 74.247 23.311 1.00 22.90 ? 50 A A "C3'" 1 -ATOM 1056 O "O3'" . A A 1 52 ? 2.554 73.406 22.173 1.00 27.94 ? 50 A A "O3'" 1 -ATOM 1057 C "C2'" . A A 1 52 ? 3.884 74.901 23.564 1.00 24.83 ? 50 A A "C2'" 1 -ATOM 1058 O "O2'" . A A 1 52 ? 4.462 75.224 22.318 1.00 24.88 ? 50 A A "O2'" 1 -ATOM 1059 C "C1'" . A A 1 52 ? 3.489 76.214 24.222 1.00 25.27 ? 50 A A "C1'" 1 -ATOM 1060 N N9 . A A 1 52 ? 3.585 76.216 25.679 1.00 23.79 ? 50 A A N9 1 -ATOM 1061 C C8 . A A 1 52 ? 2.573 75.901 26.532 1.00 23.89 ? 50 A A C8 1 -ATOM 1062 N N7 . A A 1 52 ? 2.870 76.047 27.768 1.00 25.30 ? 50 A A N7 1 -ATOM 1063 C C5 . A A 1 52 ? 4.170 76.512 27.737 1.00 23.20 ? 50 A A C5 1 -ATOM 1064 C C6 . A A 1 52 ? 5.032 76.866 28.772 1.00 27.54 ? 50 A A C6 1 -ATOM 1065 N N6 . A A 1 52 ? 4.681 76.802 30.073 1.00 26.88 ? 50 A A N6 1 -ATOM 1066 N N1 . A A 1 52 ? 6.253 77.277 28.376 1.00 23.35 ? 50 A A N1 1 -ATOM 1067 C C2 . A A 1 52 ? 6.576 77.340 27.073 1.00 24.21 ? 50 A A C2 1 -ATOM 1068 N N3 . A A 1 52 ? 5.821 77.066 25.998 1.00 24.17 ? 50 A A N3 1 -ATOM 1069 C C4 . A A 1 52 ? 4.631 76.645 26.438 1.00 22.97 ? 50 A A C4 1 -ATOM 1070 P P . A A 1 53 ? 2.583 71.802 22.266 1.00 33.30 ? 51 A A P 1 -ATOM 1071 O OP1 . A A 1 53 ? 2.628 71.490 20.835 1.00 32.34 ? 51 A A OP1 1 -ATOM 1072 O OP2 . A A 1 53 ? 1.575 71.229 23.263 1.00 22.64 ? 51 A A OP2 1 -ATOM 1073 O "O5'" . A A 1 53 ? 3.966 71.528 22.976 1.00 28.65 ? 51 A A "O5'" 1 -ATOM 1074 C "C5'" . A A 1 53 ? 5.203 71.888 22.363 1.00 27.16 ? 51 A A "C5'" 1 -ATOM 1075 C "C4'" . A A 1 53 ? 6.319 70.972 22.847 1.00 24.53 ? 51 A A "C4'" 1 -ATOM 1076 O "O4'" . A A 1 53 ? 6.485 71.158 24.281 1.00 24.44 ? 51 A A "O4'" 1 -ATOM 1077 C "C3'" . A A 1 53 ? 6.080 69.461 22.645 1.00 25.66 ? 51 A A "C3'" 1 -ATOM 1078 O "O3'" . A A 1 53 ? 7.310 68.836 22.244 1.00 26.03 ? 51 A A "O3'" 1 -ATOM 1079 C "C2'" . A A 1 53 ? 5.758 68.958 24.053 1.00 23.22 ? 51 A A "C2'" 1 -ATOM 1080 O "O2'" . A A 1 53 ? 6.088 67.573 24.294 1.00 24.93 ? 51 A A "O2'" 1 -ATOM 1081 C "C1'" . A A 1 53 ? 6.630 69.887 24.888 1.00 22.90 ? 51 A A "C1'" 1 -ATOM 1082 N N9 . A A 1 53 ? 6.230 69.961 26.295 1.00 19.97 ? 51 A A N9 1 -ATOM 1083 C C8 . A A 1 53 ? 4.993 69.582 26.812 1.00 24.88 ? 51 A A C8 1 -ATOM 1084 N N7 . A A 1 53 ? 4.933 69.772 28.113 1.00 24.99 ? 51 A A N7 1 -ATOM 1085 C C5 . A A 1 53 ? 6.202 70.265 28.420 1.00 21.44 ? 51 A A C5 1 -ATOM 1086 C C6 . A A 1 53 ? 6.767 70.629 29.650 1.00 25.23 ? 51 A A C6 1 -ATOM 1087 N N6 . A A 1 53 ? 6.068 70.536 30.800 1.00 23.28 ? 51 A A N6 1 -ATOM 1088 N N1 . A A 1 53 ? 8.041 71.101 29.665 1.00 22.29 ? 51 A A N1 1 -ATOM 1089 C C2 . A A 1 53 ? 8.736 71.154 28.481 1.00 23.27 ? 51 A A C2 1 -ATOM 1090 N N3 . A A 1 53 ? 8.308 70.843 27.242 1.00 21.96 ? 51 A A N3 1 -ATOM 1091 C C4 . A A 1 53 ? 7.014 70.367 27.309 1.00 23.15 ? 51 A A C4 1 -ATOM 1092 P P . C A 1 54 ? 7.569 68.596 20.688 1.00 26.08 ? 52 C A P 1 -ATOM 1093 O OP1 . C A 1 54 ? 7.692 69.803 19.819 1.00 33.45 ? 52 C A OP1 1 -ATOM 1094 O OP2 . C A 1 54 ? 6.562 67.659 20.256 1.00 29.59 ? 52 C A OP2 1 -ATOM 1095 O "O5'" . C A 1 54 ? 9.030 67.933 20.675 1.00 30.47 ? 52 C A "O5'" 1 -ATOM 1096 C "C5'" . C A 1 54 ? 9.176 66.519 20.693 1.00 25.47 ? 52 C A "C5'" 1 -ATOM 1097 C "C4'" . C A 1 54 ? 10.546 66.141 21.205 1.00 24.29 ? 52 C A "C4'" 1 -ATOM 1098 O "O4'" . C A 1 54 ? 11.564 66.805 20.414 1.00 21.82 ? 52 C A "O4'" 1 -ATOM 1099 C "C3'" . C A 1 54 ? 10.852 66.561 22.637 1.00 27.08 ? 52 C A "C3'" 1 -ATOM 1100 O "O3'" . C A 1 54 ? 10.283 65.652 23.581 1.00 25.30 ? 52 C A "O3'" 1 -ATOM 1101 C "C2'" . C A 1 54 ? 12.389 66.616 22.646 1.00 25.94 ? 52 C A "C2'" 1 -ATOM 1102 O "O2'" . C A 1 54 ? 12.973 65.348 22.876 1.00 27.13 ? 52 C A "O2'" 1 -ATOM 1103 C "C1'" . C A 1 54 ? 12.699 67.063 21.212 1.00 28.51 ? 52 C A "C1'" 1 -ATOM 1104 N N1 . C A 1 54 ? 12.997 68.523 21.167 1.00 24.88 ? 52 C A N1 1 -ATOM 1105 C C2 . C A 1 54 ? 14.192 68.918 21.816 1.00 26.42 ? 52 C A C2 1 -ATOM 1106 O O2 . C A 1 54 ? 14.927 68.078 22.382 1.00 25.56 ? 52 C A O2 1 -ATOM 1107 N N3 . C A 1 54 ? 14.534 70.210 21.812 1.00 28.11 ? 52 C A N3 1 -ATOM 1108 C C4 . C A 1 54 ? 13.757 71.095 21.226 1.00 25.78 ? 52 C A C4 1 -ATOM 1109 N N4 . C A 1 54 ? 14.180 72.353 21.285 1.00 23.69 ? 52 C A N4 1 -ATOM 1110 C C5 . C A 1 54 ? 12.542 70.722 20.561 1.00 28.20 ? 52 C A C5 1 -ATOM 1111 C C6 . C A 1 54 ? 12.216 69.428 20.541 1.00 25.83 ? 52 C A C6 1 -ATOM 1112 P P . U A 1 55 ? 9.713 66.117 25.007 1.00 25.89 ? 53 U A P 1 -ATOM 1113 O OP1 . U A 1 55 ? 9.433 64.928 25.804 1.00 22.75 ? 53 U A OP1 1 -ATOM 1114 O OP2 . U A 1 55 ? 8.661 67.197 24.862 1.00 21.50 ? 53 U A OP2 1 -ATOM 1115 O "O5'" . U A 1 55 ? 10.905 66.948 25.705 1.00 26.69 ? 53 U A "O5'" 1 -ATOM 1116 C "C5'" . U A 1 55 ? 12.124 66.346 26.070 1.00 25.75 ? 53 U A "C5'" 1 -ATOM 1117 C "C4'" . U A 1 55 ? 13.053 67.363 26.662 1.00 23.39 ? 53 U A "C4'" 1 -ATOM 1118 O "O4'" . U A 1 55 ? 13.249 68.424 25.683 1.00 23.05 ? 53 U A "O4'" 1 -ATOM 1119 C "C3'" . U A 1 55 ? 12.510 68.037 27.917 1.00 27.49 ? 53 U A "C3'" 1 -ATOM 1120 O "O3'" . U A 1 55 ? 13.567 68.274 28.827 1.00 26.35 ? 53 U A "O3'" 1 -ATOM 1121 C "C2'" . U A 1 55 ? 11.963 69.359 27.402 1.00 23.16 ? 53 U A "C2'" 1 -ATOM 1122 O "O2'" . U A 1 55 ? 11.910 70.391 28.370 1.00 22.43 ? 53 U A "O2'" 1 -ATOM 1123 C "C1'" . U A 1 55 ? 12.935 69.667 26.264 1.00 21.44 ? 53 U A "C1'" 1 -ATOM 1124 N N1 . U A 1 55 ? 12.341 70.468 25.216 1.00 24.04 ? 53 U A N1 1 -ATOM 1125 C C2 . U A 1 55 ? 12.951 71.684 24.906 1.00 22.07 ? 53 U A C2 1 -ATOM 1126 O O2 . U A 1 55 ? 13.944 72.068 25.466 1.00 23.85 ? 53 U A O2 1 -ATOM 1127 N N3 . U A 1 55 ? 12.321 72.366 23.941 1.00 23.61 ? 53 U A N3 1 -ATOM 1128 C C4 . U A 1 55 ? 11.166 71.974 23.298 1.00 24.54 ? 53 U A C4 1 -ATOM 1129 O O4 . U A 1 55 ? 10.692 72.693 22.438 1.00 25.74 ? 53 U A O4 1 -ATOM 1130 C C5 . U A 1 55 ? 10.577 70.716 23.687 1.00 26.18 ? 53 U A C5 1 -ATOM 1131 C C6 . U A 1 55 ? 11.167 70.010 24.645 1.00 25.54 ? 53 U A C6 1 -ATOM 1132 P P . C A 1 56 ? 13.850 67.160 29.952 1.00 32.31 ? 54 C A P 1 -ATOM 1133 O OP1 . C A 1 56 ? 15.069 67.654 30.619 1.00 33.07 ? 54 C A OP1 1 -ATOM 1134 O OP2 . C A 1 56 ? 13.679 65.817 29.351 1.00 30.09 ? 54 C A OP2 1 -ATOM 1135 O "O5'" . C A 1 56 ? 12.637 67.266 30.975 1.00 29.52 ? 54 C A "O5'" 1 -ATOM 1136 C "C5'" . C A 1 56 ? 12.693 68.146 32.095 1.00 30.50 ? 54 C A "C5'" 1 -ATOM 1137 C "C4'" . C A 1 56 ? 11.402 68.143 32.864 1.00 26.16 ? 54 C A "C4'" 1 -ATOM 1138 O "O4'" . C A 1 56 ? 10.406 68.930 32.174 1.00 30.68 ? 54 C A "O4'" 1 -ATOM 1139 C "C3'" . C A 1 56 ? 10.718 66.784 33.029 1.00 29.09 ? 54 C A "C3'" 1 -ATOM 1140 O "O3'" . C A 1 56 ? 11.303 65.986 34.039 1.00 33.30 ? 54 C A "O3'" 1 -ATOM 1141 C "C2'" . C A 1 56 ? 9.284 67.193 33.351 1.00 28.28 ? 54 C A "C2'" 1 -ATOM 1142 O "O2'" . C A 1 56 ? 9.181 67.685 34.683 1.00 28.70 ? 54 C A "O2'" 1 -ATOM 1143 C "C1'" . C A 1 56 ? 9.108 68.372 32.413 1.00 30.62 ? 54 C A "C1'" 1 -ATOM 1144 N N1 . C A 1 56 ? 8.519 67.952 31.122 1.00 28.58 ? 54 C A N1 1 -ATOM 1145 C C2 . C A 1 56 ? 7.189 67.542 31.075 1.00 26.77 ? 54 C A C2 1 -ATOM 1146 O O2 . C A 1 56 ? 6.546 67.493 32.129 1.00 27.64 ? 54 C A O2 1 -ATOM 1147 N N3 . C A 1 56 ? 6.659 67.184 29.896 1.00 22.02 ? 54 C A N3 1 -ATOM 1148 C C4 . C A 1 56 ? 7.367 67.259 28.779 1.00 26.10 ? 54 C A C4 1 -ATOM 1149 N N4 . C A 1 56 ? 6.788 66.898 27.636 1.00 23.27 ? 54 C A N4 1 -ATOM 1150 C C5 . C A 1 56 ? 8.741 67.649 28.786 1.00 22.39 ? 54 C A C5 1 -ATOM 1151 C C6 . C A 1 56 ? 9.244 67.996 29.976 1.00 25.31 ? 54 C A C6 1 -ATOM 1152 P P . C A 1 57 ? 11.248 64.370 33.977 1.00 35.56 ? 55 C A P 1 -ATOM 1153 O OP1 . C A 1 57 ? 12.217 63.930 34.953 1.00 31.37 ? 55 C A OP1 1 -ATOM 1154 O OP2 . C A 1 57 ? 11.385 63.924 32.539 1.00 29.27 ? 55 C A OP2 1 -ATOM 1155 O "O5'" . C A 1 57 ? 9.786 64.028 34.430 1.00 31.64 ? 55 C A "O5'" 1 -ATOM 1156 C "C5'" . C A 1 57 ? 9.291 64.328 35.725 1.00 31.95 ? 55 C A "C5'" 1 -ATOM 1157 C "C4'" . C A 1 57 ? 7.855 63.877 35.840 1.00 31.24 ? 55 C A "C4'" 1 -ATOM 1158 O "O4'" . C A 1 57 ? 7.039 64.673 34.944 1.00 32.63 ? 55 C A "O4'" 1 -ATOM 1159 C "C3'" . C A 1 57 ? 7.562 62.449 35.395 1.00 36.15 ? 55 C A "C3'" 1 -ATOM 1160 O "O3'" . C A 1 57 ? 7.872 61.453 36.345 1.00 42.77 ? 55 C A "O3'" 1 -ATOM 1161 C "C2'" . C A 1 57 ? 6.085 62.509 35.077 1.00 32.52 ? 55 C A "C2'" 1 -ATOM 1162 O "O2'" . C A 1 57 ? 5.348 62.557 36.278 1.00 37.33 ? 55 C A "O2'" 1 -ATOM 1163 C "C1'" . C A 1 57 ? 5.990 63.884 34.420 1.00 33.56 ? 55 C A "C1'" 1 -ATOM 1164 N N1 . C A 1 57 ? 6.147 63.830 32.951 1.00 28.84 ? 55 C A N1 1 -ATOM 1165 C C2 . C A 1 57 ? 5.046 63.450 32.194 1.00 29.09 ? 55 C A C2 1 -ATOM 1166 O O2 . C A 1 57 ? 4.032 63.128 32.782 1.00 33.16 ? 55 C A O2 1 -ATOM 1167 N N3 . C A 1 57 ? 5.116 63.401 30.865 1.00 27.63 ? 55 C A N3 1 -ATOM 1168 C C4 . C A 1 57 ? 6.270 63.727 30.294 1.00 26.60 ? 55 C A C4 1 -ATOM 1169 N N4 . C A 1 57 ? 6.294 63.702 28.961 1.00 29.11 ? 55 C A N4 1 -ATOM 1170 C C5 . C A 1 57 ? 7.428 64.113 31.018 1.00 27.41 ? 55 C A C5 1 -ATOM 1171 C C6 . C A 1 57 ? 7.327 64.155 32.357 1.00 28.89 ? 55 C A C6 1 -ATOM 1172 P P . C A 1 58 ? 8.363 60.010 35.828 1.00 36.96 ? 56 C A P 1 -ATOM 1173 O OP1 . C A 1 58 ? 9.075 59.434 36.989 1.00 48.47 ? 56 C A OP1 1 -ATOM 1174 O OP2 . C A 1 58 ? 9.060 60.064 34.538 1.00 37.22 ? 56 C A OP2 1 -ATOM 1175 O "O5'" . C A 1 58 ? 7.000 59.266 35.416 1.00 41.57 ? 56 C A "O5'" 1 -ATOM 1176 C "C5'" . C A 1 58 ? 5.886 59.248 36.294 1.00 41.55 ? 56 C A "C5'" 1 -ATOM 1177 C "C4'" . C A 1 58 ? 4.650 58.683 35.633 1.00 40.20 ? 56 C A "C4'" 1 -ATOM 1178 O "O4'" . C A 1 58 ? 4.068 59.661 34.711 1.00 36.12 ? 56 C A "O4'" 1 -ATOM 1179 C "C3'" . C A 1 58 ? 4.850 57.440 34.778 1.00 38.44 ? 56 C A "C3'" 1 -ATOM 1180 O "O3'" . C A 1 58 ? 4.924 56.239 35.558 1.00 46.00 ? 56 C A "O3'" 1 -ATOM 1181 C "C2'" . C A 1 58 ? 3.637 57.503 33.867 1.00 38.74 ? 56 C A "C2'" 1 -ATOM 1182 O "O2'" . C A 1 58 ? 2.470 57.186 34.601 1.00 39.08 ? 56 C A "O2'" 1 -ATOM 1183 C "C1'" . C A 1 58 ? 3.562 58.997 33.577 1.00 36.78 ? 56 C A "C1'" 1 -ATOM 1184 N N1 . C A 1 58 ? 4.368 59.350 32.385 1.00 34.36 ? 56 C A N1 1 -ATOM 1185 C C2 . C A 1 58 ? 3.787 59.084 31.163 1.00 32.96 ? 56 C A C2 1 -ATOM 1186 O O2 . C A 1 58 ? 2.632 58.560 31.109 1.00 33.26 ? 56 C A O2 1 -ATOM 1187 N N3 . C A 1 58 ? 4.462 59.412 30.069 1.00 27.16 ? 56 C A N3 1 -ATOM 1188 C C4 . C A 1 58 ? 5.687 59.952 30.174 1.00 30.47 ? 56 C A C4 1 -ATOM 1189 N N4 . C A 1 58 ? 6.351 60.231 29.056 1.00 27.83 ? 56 C A N4 1 -ATOM 1190 C C5 . C A 1 58 ? 6.302 60.229 31.397 1.00 30.27 ? 56 C A C5 1 -ATOM 1191 C C6 . C A 1 58 ? 5.614 59.886 32.486 1.00 32.68 ? 56 C A C6 1 -ATOM 1192 P P . G A 1 59 ? 5.694 54.910 35.046 1.00 41.93 ? 57 G A P 1 -ATOM 1193 O OP1 . G A 1 59 ? 5.691 53.996 36.217 1.00 48.56 ? 57 G A OP1 1 -ATOM 1194 O OP2 . G A 1 59 ? 7.010 55.162 34.383 1.00 43.46 ? 57 G A OP2 1 -ATOM 1195 O "O5'" . G A 1 59 ? 4.741 54.406 33.890 1.00 40.17 ? 57 G A "O5'" 1 -ATOM 1196 C "C5'" . G A 1 59 ? 3.413 54.063 34.185 1.00 36.26 ? 57 G A "C5'" 1 -ATOM 1197 C "C4'" . G A 1 59 ? 2.678 53.771 32.928 1.00 38.22 ? 57 G A "C4'" 1 -ATOM 1198 O "O4'" . G A 1 59 ? 2.613 54.967 32.126 1.00 38.26 ? 57 G A "O4'" 1 -ATOM 1199 C "C3'" . G A 1 59 ? 3.305 52.747 32.012 1.00 38.76 ? 57 G A "C3'" 1 -ATOM 1200 O "O3'" . G A 1 59 ? 2.983 51.406 32.392 1.00 35.89 ? 57 G A "O3'" 1 -ATOM 1201 C "C2'" . G A 1 59 ? 2.716 53.120 30.667 1.00 34.74 ? 57 G A "C2'" 1 -ATOM 1202 O "O2'" . G A 1 59 ? 1.351 52.715 30.627 1.00 41.98 ? 57 G A "O2'" 1 -ATOM 1203 C "C1'" . G A 1 59 ? 2.686 54.634 30.759 1.00 35.65 ? 57 G A "C1'" 1 -ATOM 1204 N N9 . G A 1 59 ? 3.869 55.293 30.151 1.00 29.63 ? 57 G A N9 1 -ATOM 1205 C C8 . G A 1 59 ? 4.907 55.893 30.840 1.00 32.36 ? 57 G A C8 1 -ATOM 1206 N N7 . G A 1 59 ? 5.786 56.436 30.032 1.00 33.22 ? 57 G A N7 1 -ATOM 1207 C C5 . G A 1 59 ? 5.292 56.165 28.756 1.00 32.86 ? 57 G A C5 1 -ATOM 1208 C C6 . G A 1 59 ? 5.807 56.484 27.482 1.00 32.56 ? 57 G A C6 1 -ATOM 1209 O O6 . G A 1 59 ? 6.832 57.106 27.207 1.00 29.80 ? 57 G A O6 1 -ATOM 1210 N N1 . G A 1 59 ? 5.012 56.033 26.432 1.00 32.14 ? 57 G A N1 1 -ATOM 1211 C C2 . G A 1 59 ? 3.839 55.334 26.608 1.00 35.20 ? 57 G A C2 1 -ATOM 1212 N N2 . G A 1 59 ? 3.224 54.968 25.484 1.00 32.48 ? 57 G A N2 1 -ATOM 1213 N N3 . G A 1 59 ? 3.333 55.017 27.793 1.00 35.12 ? 57 G A N3 1 -ATOM 1214 C C4 . G A 1 59 ? 4.107 55.466 28.816 1.00 29.42 ? 57 G A C4 1 -ATOM 1215 P P . C A 1 60 ? 4.012 50.216 32.042 1.00 40.13 ? 58 C A P 1 -ATOM 1216 O OP1 . C A 1 60 ? 3.558 49.033 32.833 1.00 45.84 ? 58 C A OP1 1 -ATOM 1217 O OP2 . C A 1 60 ? 5.400 50.641 32.256 1.00 39.47 ? 58 C A OP2 1 -ATOM 1218 O "O5'" . C A 1 60 ? 3.827 50.020 30.463 1.00 40.42 ? 58 C A "O5'" 1 -ATOM 1219 C "C5'" . C A 1 60 ? 2.572 49.742 29.873 1.00 39.78 ? 58 C A "C5'" 1 -ATOM 1220 C "C4'" . C A 1 60 ? 2.657 49.791 28.363 1.00 37.81 ? 58 C A "C4'" 1 -ATOM 1221 O "O4'" . C A 1 60 ? 2.829 51.169 27.934 1.00 42.73 ? 58 C A "O4'" 1 -ATOM 1222 C "C3'" . C A 1 60 ? 3.810 49.044 27.703 1.00 42.94 ? 58 C A "C3'" 1 -ATOM 1223 O "O3'" . C A 1 60 ? 3.593 47.632 27.521 1.00 42.01 ? 58 C A "O3'" 1 -ATOM 1224 C "C2'" . C A 1 60 ? 3.981 49.789 26.388 1.00 35.84 ? 58 C A "C2'" 1 -ATOM 1225 O "O2'" . C A 1 60 ? 2.974 49.439 25.458 1.00 43.13 ? 58 C A "O2'" 1 -ATOM 1226 C "C1'" . C A 1 60 ? 3.682 51.221 26.809 1.00 41.77 ? 58 C A "C1'" 1 -ATOM 1227 N N1 . C A 1 60 ? 4.910 51.979 27.153 1.00 29.09 ? 58 C A N1 1 -ATOM 1228 C C2 . C A 1 60 ? 5.646 52.517 26.127 1.00 34.60 ? 58 C A C2 1 -ATOM 1229 O O2 . C A 1 60 ? 5.218 52.331 24.978 1.00 37.19 ? 58 C A O2 1 -ATOM 1230 N N3 . C A 1 60 ? 6.732 53.275 26.413 1.00 28.73 ? 58 C A N3 1 -ATOM 1231 C C4 . C A 1 60 ? 7.086 53.428 27.697 1.00 32.99 ? 58 C A C4 1 -ATOM 1232 N N4 . C A 1 60 ? 8.176 54.151 28.007 1.00 35.21 ? 58 C A N4 1 -ATOM 1233 C C5 . C A 1 60 ? 6.351 52.853 28.763 1.00 36.91 ? 58 C A C5 1 -ATOM 1234 C C6 . C A 1 60 ? 5.272 52.133 28.453 1.00 35.31 ? 58 C A C6 1 -ATOM 1235 P P . C A 1 61 ? 4.836 46.617 27.542 1.00 42.78 ? 59 C A P 1 -ATOM 1236 O OP1 . C A 1 61 ? 4.171 45.282 27.479 1.00 61.92 ? 59 C A OP1 1 -ATOM 1237 O OP2 . C A 1 61 ? 5.857 46.806 28.615 1.00 46.28 ? 59 C A OP2 1 -ATOM 1238 O "O5'" . C A 1 61 ? 5.621 46.798 26.165 1.00 39.53 ? 59 C A "O5'" 1 -ATOM 1239 C "C5'" . C A 1 61 ? 4.989 46.728 24.886 1.00 40.11 ? 59 C A "C5'" 1 -ATOM 1240 C "C4'" . C A 1 61 ? 5.865 47.420 23.855 1.00 38.27 ? 59 C A "C4'" 1 -ATOM 1241 O "O4'" . C A 1 61 ? 5.956 48.836 24.202 1.00 37.08 ? 59 C A "O4'" 1 -ATOM 1242 C "C3'" . C A 1 61 ? 7.325 46.978 23.797 1.00 40.92 ? 59 C A "C3'" 1 -ATOM 1243 O "O3'" . C A 1 61 ? 7.565 45.806 23.041 1.00 39.47 ? 59 C A "O3'" 1 -ATOM 1244 C "C2'" . C A 1 61 ? 8.028 48.200 23.208 1.00 32.60 ? 59 C A "C2'" 1 -ATOM 1245 O "O2'" . C A 1 61 ? 7.809 48.281 21.800 1.00 31.37 ? 59 C A "O2'" 1 -ATOM 1246 C "C1'" . C A 1 61 ? 7.236 49.336 23.852 1.00 33.32 ? 59 C A "C1'" 1 -ATOM 1247 N N1 . C A 1 61 ? 7.907 49.860 25.057 1.00 34.72 ? 59 C A N1 1 -ATOM 1248 C C2 . C A 1 61 ? 8.962 50.754 24.826 1.00 27.19 ? 59 C A C2 1 -ATOM 1249 O O2 . C A 1 61 ? 9.289 50.985 23.644 1.00 28.15 ? 59 C A O2 1 -ATOM 1250 N N3 . C A 1 61 ? 9.584 51.288 25.879 1.00 27.18 ? 59 C A N3 1 -ATOM 1251 C C4 . C A 1 61 ? 9.197 50.974 27.097 1.00 31.89 ? 59 C A C4 1 -ATOM 1252 N N4 . C A 1 61 ? 9.870 51.494 28.089 1.00 23.63 ? 59 C A N4 1 -ATOM 1253 C C5 . C A 1 61 ? 8.100 50.077 27.363 1.00 32.38 ? 59 C A C5 1 -ATOM 1254 C C6 . C A 1 61 ? 7.503 49.541 26.310 1.00 31.83 ? 59 C A C6 1 -ATOM 1255 P P . C A 1 62 ? 8.790 44.870 23.457 1.00 37.87 ? 60 C A P 1 -ATOM 1256 O OP1 . C A 1 62 ? 8.646 43.677 22.560 1.00 46.80 ? 60 C A OP1 1 -ATOM 1257 O OP2 . C A 1 62 ? 8.880 44.816 24.936 1.00 37.24 ? 60 C A OP2 1 -ATOM 1258 O "O5'" . C A 1 62 ? 10.138 45.602 23.050 1.00 37.42 ? 60 C A "O5'" 1 -ATOM 1259 C "C5'" . C A 1 62 ? 10.436 45.892 21.695 1.00 37.22 ? 60 C A "C5'" 1 -ATOM 1260 C "C4'" . C A 1 62 ? 11.695 46.716 21.578 1.00 38.09 ? 60 C A "C4'" 1 -ATOM 1261 O "O4'" . C A 1 62 ? 11.514 48.046 22.149 1.00 34.05 ? 60 C A "O4'" 1 -ATOM 1262 C "C3'" . C A 1 62 ? 12.891 46.165 22.305 1.00 36.05 ? 60 C A "C3'" 1 -ATOM 1263 O "O3'" . C A 1 62 ? 13.532 45.166 21.552 1.00 45.52 ? 60 C A "O3'" 1 -ATOM 1264 C "C2'" . C A 1 62 ? 13.766 47.398 22.488 1.00 38.55 ? 60 C A "C2'" 1 -ATOM 1265 O "O2'" . C A 1 62 ? 14.405 47.715 21.269 1.00 36.84 ? 60 C A "O2'" 1 -ATOM 1266 C "C1'" . C A 1 62 ? 12.710 48.477 22.749 1.00 28.25 ? 60 C A "C1'" 1 -ATOM 1267 N N1 . C A 1 62 ? 12.485 48.680 24.204 1.00 27.74 ? 60 C A N1 1 -ATOM 1268 C C2 . C A 1 62 ? 13.381 49.563 24.793 1.00 31.89 ? 60 C A C2 1 -ATOM 1269 O O2 . C A 1 62 ? 14.254 49.973 24.018 1.00 32.49 ? 60 C A O2 1 -ATOM 1270 N N3 . C A 1 62 ? 13.308 49.901 26.123 1.00 25.58 ? 60 C A N3 1 -ATOM 1271 C C4 . C A 1 62 ? 12.364 49.349 26.842 1.00 30.03 ? 60 C A C4 1 -ATOM 1272 N N4 . C A 1 62 ? 12.346 49.694 28.124 1.00 29.85 ? 60 C A N4 1 -ATOM 1273 C C5 . C A 1 62 ? 11.386 48.422 26.277 1.00 31.80 ? 60 C A C5 1 -ATOM 1274 C C6 . C A 1 62 ? 11.469 48.129 24.953 1.00 34.18 ? 60 C A C6 1 -ATOM 1275 P P . C A 1 63 ? 13.886 43.743 22.210 1.00 40.30 ? 61 C A P 1 -ATOM 1276 O OP1 . C A 1 63 ? 14.365 42.991 21.026 1.00 43.69 ? 61 C A OP1 1 -ATOM 1277 O OP2 . C A 1 63 ? 12.795 43.289 23.085 1.00 36.70 ? 61 C A OP2 1 -ATOM 1278 O "O5'" . C A 1 63 ? 15.088 44.019 23.205 1.00 38.17 ? 61 C A "O5'" 1 -ATOM 1279 C "C5'" . C A 1 63 ? 16.335 44.479 22.718 1.00 33.42 ? 61 C A "C5'" 1 -ATOM 1280 C "C4'" . C A 1 63 ? 17.320 44.537 23.832 1.00 38.50 ? 61 C A "C4'" 1 -ATOM 1281 O "O4'" . C A 1 63 ? 16.924 45.548 24.782 1.00 29.44 ? 61 C A "O4'" 1 -ATOM 1282 C "C3'" . C A 1 63 ? 17.433 43.279 24.680 1.00 37.20 ? 61 C A "C3'" 1 -ATOM 1283 O "O3'" . C A 1 63 ? 18.223 42.289 24.052 1.00 36.88 ? 61 C A "O3'" 1 -ATOM 1284 C "C2'" . C A 1 63 ? 18.062 43.806 25.959 1.00 31.32 ? 61 C A "C2'" 1 -ATOM 1285 O "O2'" . C A 1 63 ? 19.450 43.944 25.764 1.00 35.19 ? 61 C A "O2'" 1 -ATOM 1286 C "C1'" . C A 1 63 ? 17.433 45.215 26.056 1.00 28.83 ? 61 C A "C1'" 1 -ATOM 1287 N N1 . C A 1 63 ? 16.295 45.313 26.972 1.00 25.37 ? 61 C A N1 1 -ATOM 1288 C C2 . C A 1 63 ? 16.530 45.477 28.337 1.00 30.07 ? 61 C A C2 1 -ATOM 1289 O O2 . C A 1 63 ? 17.698 45.481 28.763 1.00 33.74 ? 61 C A O2 1 -ATOM 1290 N N3 . C A 1 63 ? 15.480 45.619 29.160 1.00 27.91 ? 61 C A N3 1 -ATOM 1291 C C4 . C A 1 63 ? 14.221 45.628 28.644 1.00 35.10 ? 61 C A C4 1 -ATOM 1292 N N4 . C A 1 63 ? 13.202 45.784 29.506 1.00 30.65 ? 61 C A N4 1 -ATOM 1293 C C5 . C A 1 63 ? 13.955 45.464 27.248 1.00 31.18 ? 61 C A C5 1 -ATOM 1294 C C6 . C A 1 63 ? 15.023 45.314 26.442 1.00 29.89 ? 61 C A C6 1 -ATOM 1295 P P . U A 1 64 ? 17.814 40.729 24.180 1.00 40.56 ? 62 U A P 1 -ATOM 1296 O OP1 . U A 1 64 ? 18.800 40.073 23.316 1.00 45.71 ? 62 U A OP1 1 -ATOM 1297 O OP2 . U A 1 64 ? 16.354 40.524 24.137 1.00 36.57 ? 62 U A OP2 1 -ATOM 1298 O "O5'" . U A 1 64 ? 18.068 40.436 25.718 1.00 37.48 ? 62 U A "O5'" 1 -ATOM 1299 C "C5'" . U A 1 64 ? 19.372 40.553 26.265 1.00 32.92 ? 62 U A "C5'" 1 -ATOM 1300 C "C4'" . U A 1 64 ? 19.338 40.098 27.698 1.00 35.38 ? 62 U A "C4'" 1 -ATOM 1301 O "O4'" . U A 1 64 ? 18.438 40.988 28.420 1.00 31.23 ? 62 U A "O4'" 1 -ATOM 1302 C "C3'" . U A 1 64 ? 18.803 38.672 27.921 1.00 33.78 ? 62 U A "C3'" 1 -ATOM 1303 O "O3'" . U A 1 64 ? 19.496 38.076 29.006 1.00 34.50 ? 62 U A "O3'" 1 -ATOM 1304 C "C2'" . U A 1 64 ? 17.350 38.906 28.338 1.00 31.89 ? 62 U A "C2'" 1 -ATOM 1305 O "O2'" . U A 1 64 ? 16.808 37.913 29.193 1.00 36.27 ? 62 U A "O2'" 1 -ATOM 1306 C "C1'" . U A 1 64 ? 17.462 40.233 29.097 1.00 31.21 ? 62 U A "C1'" 1 -ATOM 1307 N N1 . U A 1 64 ? 16.207 40.977 29.121 1.00 32.86 ? 62 U A N1 1 -ATOM 1308 C C2 . U A 1 64 ? 15.659 41.169 30.355 1.00 32.43 ? 62 U A C2 1 -ATOM 1309 O O2 . U A 1 64 ? 16.211 40.756 31.359 1.00 39.24 ? 62 U A O2 1 -ATOM 1310 N N3 . U A 1 64 ? 14.454 41.834 30.363 1.00 34.34 ? 62 U A N3 1 -ATOM 1311 C C4 . U A 1 64 ? 13.759 42.289 29.269 1.00 36.35 ? 62 U A C4 1 -ATOM 1312 O O4 . U A 1 64 ? 12.673 42.860 29.425 1.00 46.52 ? 62 U A O4 1 -ATOM 1313 C C5 . U A 1 64 ? 14.395 42.035 28.015 1.00 40.27 ? 62 U A C5 1 -ATOM 1314 C C6 . U A 1 64 ? 15.585 41.396 27.983 1.00 36.53 ? 62 U A C6 1 -ATOM 1315 P P . C A 1 65 ? 20.747 37.069 28.732 1.00 30.30 ? 63 C A P 1 -ATOM 1316 O OP1 . C A 1 65 ? 21.632 37.135 29.877 1.00 25.83 ? 63 C A OP1 1 -ATOM 1317 O OP2 . C A 1 65 ? 21.208 37.180 27.342 1.00 30.25 ? 63 C A OP2 1 -ATOM 1318 O "O5'" . C A 1 65 ? 20.091 35.620 28.935 1.00 30.51 ? 63 C A "O5'" 1 -ATOM 1319 C "C5'" . C A 1 65 ? 19.269 34.998 27.962 1.00 31.43 ? 63 C A "C5'" 1 -ATOM 1320 C "C4'" . C A 1 65 ? 18.440 33.918 28.638 1.00 31.19 ? 63 C A "C4'" 1 -ATOM 1321 O "O4'" . C A 1 65 ? 19.337 32.876 29.151 1.00 26.84 ? 63 C A "O4'" 1 -ATOM 1322 C "C3'" . C A 1 65 ? 17.672 34.422 29.858 1.00 29.53 ? 63 C A "C3'" 1 -ATOM 1323 O "O3'" . C A 1 65 ? 16.532 33.606 30.035 1.00 32.46 ? 63 C A "O3'" 1 -ATOM 1324 C "C2'" . C A 1 65 ? 18.654 34.184 30.997 1.00 25.40 ? 63 C A "C2'" 1 -ATOM 1325 O "O2'" . C A 1 65 ? 18.060 34.142 32.283 1.00 29.45 ? 63 C A "O2'" 1 -ATOM 1326 C "C1'" . C A 1 65 ? 19.289 32.856 30.574 1.00 26.28 ? 63 C A "C1'" 1 -ATOM 1327 N N1 . C A 1 65 ? 20.654 32.686 31.057 1.00 30.61 ? 63 C A N1 1 -ATOM 1328 C C2 . C A 1 65 ? 20.848 32.146 32.308 1.00 29.12 ? 63 C A C2 1 -ATOM 1329 O O2 . C A 1 65 ? 19.881 31.764 32.973 1.00 29.68 ? 63 C A O2 1 -ATOM 1330 N N3 . C A 1 65 ? 22.094 31.989 32.774 1.00 26.69 ? 63 C A N3 1 -ATOM 1331 C C4 . C A 1 65 ? 23.108 32.381 32.045 1.00 26.96 ? 63 C A C4 1 -ATOM 1332 N N4 . C A 1 65 ? 24.283 32.151 32.621 1.00 32.45 ? 63 C A N4 1 -ATOM 1333 C C5 . C A 1 65 ? 22.961 32.930 30.749 1.00 31.77 ? 63 C A C5 1 -ATOM 1334 C C6 . C A 1 65 ? 21.706 33.090 30.287 1.00 31.08 ? 63 C A C6 1 -ATOM 1335 P P . U A 1 66 ? 15.088 34.085 29.451 1.00 36.46 ? 64 U A P 1 -ATOM 1336 O OP1 . U A 1 66 ? 14.329 32.852 29.302 1.00 38.17 ? 64 U A OP1 1 -ATOM 1337 O OP2 . U A 1 66 ? 15.322 34.896 28.217 1.00 36.05 ? 64 U A OP2 1 -ATOM 1338 O "O5'" . U A 1 66 ? 14.489 34.913 30.659 1.00 30.56 ? 64 U A "O5'" 1 -ATOM 1339 C "C5'" . U A 1 66 ? 13.943 34.258 31.791 1.00 35.40 ? 64 U A "C5'" 1 -ATOM 1340 C "C4'" . U A 1 66 ? 13.845 35.189 32.982 1.00 42.59 ? 64 U A "C4'" 1 -ATOM 1341 O "O4'" . U A 1 66 ? 15.170 35.453 33.523 1.00 37.11 ? 64 U A "O4'" 1 -ATOM 1342 C "C3'" . U A 1 66 ? 13.209 36.569 32.731 1.00 42.62 ? 64 U A "C3'" 1 -ATOM 1343 O "O3'" . U A 1 66 ? 12.525 36.938 33.919 1.00 43.19 ? 64 U A "O3'" 1 -ATOM 1344 C "C2'" . U A 1 66 ? 14.436 37.471 32.601 1.00 42.97 ? 64 U A "C2'" 1 -ATOM 1345 O "O2'" . U A 1 66 ? 14.183 38.847 32.829 1.00 40.41 ? 64 U A "O2'" 1 -ATOM 1346 C "C1'" . U A 1 66 ? 15.348 36.863 33.663 1.00 34.32 ? 64 U A "C1'" 1 -ATOM 1347 N N1 . U A 1 66 ? 16.791 37.223 33.558 1.00 33.19 ? 64 U A N1 1 -ATOM 1348 C C2 . U A 1 66 ? 17.513 37.309 34.754 1.00 34.19 ? 64 U A C2 1 -ATOM 1349 O O2 . U A 1 66 ? 17.019 37.098 35.853 1.00 35.39 ? 64 U A O2 1 -ATOM 1350 N N3 . U A 1 66 ? 18.844 37.626 34.652 1.00 34.46 ? 64 U A N3 1 -ATOM 1351 C C4 . U A 1 66 ? 19.508 37.906 33.487 1.00 29.85 ? 64 U A C4 1 -ATOM 1352 O O4 . U A 1 66 ? 20.702 38.204 33.567 1.00 40.56 ? 64 U A O4 1 -ATOM 1353 C C5 . U A 1 66 ? 18.729 37.778 32.293 1.00 32.82 ? 64 U A C5 1 -ATOM 1354 C C6 . U A 1 66 ? 17.414 37.467 32.358 1.00 30.95 ? 64 U A C6 1 -ATOM 1355 P P . U A 1 67 ? 10.939 37.244 33.919 1.00 41.40 ? 65 U A P 1 -ATOM 1356 O OP1 . U A 1 67 ? 10.176 35.964 34.010 1.00 49.20 ? 65 U A OP1 1 -ATOM 1357 O OP2 . U A 1 67 ? 10.753 38.146 32.752 1.00 42.31 ? 65 U A OP2 1 -ATOM 1358 O "O5'" . U A 1 67 ? 10.748 38.030 35.286 1.00 46.97 ? 65 U A "O5'" 1 -ATOM 1359 C "C5'" . U A 1 67 ? 11.514 39.194 35.549 1.00 43.43 ? 65 U A "C5'" 1 -ATOM 1360 C "C4'" . U A 1 67 ? 12.116 39.165 36.929 1.00 43.61 ? 65 U A "C4'" 1 -ATOM 1361 O "O4'" . U A 1 67 ? 13.424 38.550 36.859 1.00 44.70 ? 65 U A "O4'" 1 -ATOM 1362 C "C3'" . U A 1 67 ? 12.386 40.543 37.522 1.00 45.18 ? 65 U A "C3'" 1 -ATOM 1363 O "O3'" . U A 1 67 ? 11.240 41.089 38.134 1.00 52.92 ? 65 U A "O3'" 1 -ATOM 1364 C "C2'" . U A 1 67 ? 13.560 40.304 38.461 1.00 46.77 ? 65 U A "C2'" 1 -ATOM 1365 O "O2'" . U A 1 67 ? 13.136 39.740 39.697 1.00 48.87 ? 65 U A "O2'" 1 -ATOM 1366 C "C1'" . U A 1 67 ? 14.333 39.232 37.705 1.00 45.65 ? 65 U A "C1'" 1 -ATOM 1367 N N1 . U A 1 67 ? 15.465 39.743 36.886 1.00 37.24 ? 65 U A N1 1 -ATOM 1368 C C2 . U A 1 67 ? 16.628 40.045 37.544 1.00 39.95 ? 65 U A C2 1 -ATOM 1369 O O2 . U A 1 67 ? 16.738 39.968 38.756 1.00 45.20 ? 65 U A O2 1 -ATOM 1370 N N3 . U A 1 67 ? 17.665 40.442 36.744 1.00 38.14 ? 65 U A N3 1 -ATOM 1371 C C4 . U A 1 67 ? 17.653 40.562 35.382 1.00 36.93 ? 65 U A C4 1 -ATOM 1372 O O4 . U A 1 67 ? 18.683 40.939 34.821 1.00 37.09 ? 65 U A O4 1 -ATOM 1373 C C5 . U A 1 67 ? 16.402 40.224 34.758 1.00 36.96 ? 65 U A C5 1 -ATOM 1374 C C6 . U A 1 67 ? 15.389 39.834 35.519 1.00 34.51 ? 65 U A C6 1 -ATOM 1375 P P . C A 1 68 ? 10.889 42.659 37.977 1.00 57.36 ? 66 C A P 1 -ATOM 1376 O OP1 . C A 1 68 ? 9.520 42.797 38.527 1.00 56.85 ? 66 C A OP1 1 -ATOM 1377 O OP2 . C A 1 68 ? 11.147 43.212 36.634 1.00 47.85 ? 66 C A OP2 1 -ATOM 1378 O "O5'" . C A 1 68 ? 11.930 43.327 38.947 1.00 49.67 ? 66 C A "O5'" 1 -ATOM 1379 C "C5'" . C A 1 68 ? 11.915 42.964 40.306 1.00 53.06 ? 66 C A "C5'" 1 -ATOM 1380 C "C4'" . C A 1 68 ? 13.119 43.488 41.000 1.00 51.37 ? 66 C A "C4'" 1 -ATOM 1381 O "O4'" . C A 1 68 ? 14.284 42.747 40.584 1.00 59.00 ? 66 C A "O4'" 1 -ATOM 1382 C "C3'" . C A 1 68 ? 13.491 44.927 40.705 1.00 56.06 ? 66 C A "C3'" 1 -ATOM 1383 O "O3'" . C A 1 68 ? 12.676 45.847 41.398 1.00 57.47 ? 66 C A "O3'" 1 -ATOM 1384 C "C2'" . C A 1 68 ? 14.947 44.955 41.124 1.00 55.31 ? 66 C A "C2'" 1 -ATOM 1385 O "O2'" . C A 1 68 ? 15.045 44.954 42.539 1.00 55.68 ? 66 C A "O2'" 1 -ATOM 1386 C "C1'" . C A 1 68 ? 15.415 43.588 40.620 1.00 56.75 ? 66 C A "C1'" 1 -ATOM 1387 N N1 . C A 1 68 ? 15.981 43.653 39.256 1.00 51.23 ? 66 C A N1 1 -ATOM 1388 C C2 . C A 1 68 ? 17.305 44.068 39.149 1.00 50.03 ? 66 C A C2 1 -ATOM 1389 O O2 . C A 1 68 ? 17.891 44.340 40.206 1.00 54.36 ? 66 C A O2 1 -ATOM 1390 N N3 . C A 1 68 ? 17.887 44.148 37.922 1.00 48.08 ? 66 C A N3 1 -ATOM 1391 C C4 . C A 1 68 ? 17.165 43.837 36.829 1.00 46.35 ? 66 C A C4 1 -ATOM 1392 N N4 . C A 1 68 ? 17.762 43.937 35.628 1.00 46.72 ? 66 C A N4 1 -ATOM 1393 C C5 . C A 1 68 ? 15.794 43.417 36.917 1.00 49.32 ? 66 C A C5 1 -ATOM 1394 C C6 . C A 1 68 ? 15.230 43.351 38.141 1.00 48.44 ? 66 C A C6 1 -ATOM 1395 P P . C A 1 69 ? 12.488 47.358 40.879 1.00 54.86 ? 67 C A P 1 -ATOM 1396 O OP1 . C A 1 69 ? 11.696 48.014 41.936 1.00 58.65 ? 67 C A OP1 1 -ATOM 1397 O OP2 . C A 1 69 ? 11.882 47.385 39.521 1.00 60.24 ? 67 C A OP2 1 -ATOM 1398 O "O5'" . C A 1 69 ? 13.961 47.971 40.942 1.00 48.73 ? 67 C A "O5'" 1 -ATOM 1399 C "C5'" . C A 1 69 ? 14.542 48.303 42.194 1.00 50.88 ? 67 C A "C5'" 1 -ATOM 1400 C "C4'" . C A 1 69 ? 15.929 48.882 42.044 1.00 55.52 ? 67 C A "C4'" 1 -ATOM 1401 O "O4'" . C A 1 69 ? 16.818 47.878 41.489 1.00 56.58 ? 67 C A "O4'" 1 -ATOM 1402 C "C3'" . C A 1 69 ? 16.066 50.051 41.087 1.00 52.42 ? 67 C A "C3'" 1 -ATOM 1403 O "O3'" . C A 1 69 ? 15.641 51.290 41.620 1.00 64.05 ? 67 C A "O3'" 1 -ATOM 1404 C "C2'" . C A 1 69 ? 17.537 49.998 40.723 1.00 53.64 ? 67 C A "C2'" 1 -ATOM 1405 O "O2'" . C A 1 69 ? 18.348 50.502 41.771 1.00 59.04 ? 67 C A "O2'" 1 -ATOM 1406 C "C1'" . C A 1 69 ? 17.752 48.493 40.624 1.00 49.07 ? 67 C A "C1'" 1 -ATOM 1407 N N1 . C A 1 69 ? 17.495 48.024 39.248 1.00 44.62 ? 67 C A N1 1 -ATOM 1408 C C2 . C A 1 69 ? 18.538 48.126 38.378 1.00 43.83 ? 67 C A C2 1 -ATOM 1409 O O2 . C A 1 69 ? 19.617 48.587 38.799 1.00 48.82 ? 67 C A O2 1 -ATOM 1410 N N3 . C A 1 69 ? 18.367 47.731 37.104 1.00 41.00 ? 67 C A N3 1 -ATOM 1411 C C4 . C A 1 69 ? 17.205 47.252 36.704 1.00 38.09 ? 67 C A C4 1 -ATOM 1412 N N4 . C A 1 69 ? 17.144 46.890 35.425 1.00 34.89 ? 67 C A N4 1 -ATOM 1413 C C5 . C A 1 69 ? 16.081 47.155 37.583 1.00 47.47 ? 67 C A C5 1 -ATOM 1414 C C6 . C A 1 69 ? 16.268 47.559 38.850 1.00 46.98 ? 67 C A C6 1 -ATOM 1415 P P . G A 1 70 ? 15.020 52.414 40.645 1.00 59.61 ? 68 G A P 1 -ATOM 1416 O OP1 . G A 1 70 ? 14.552 53.501 41.540 1.00 72.77 ? 68 G A OP1 1 -ATOM 1417 O OP2 . G A 1 70 ? 14.002 51.921 39.681 1.00 49.41 ? 68 G A OP2 1 -ATOM 1418 O "O5'" . G A 1 70 ? 16.283 52.874 39.783 1.00 46.14 ? 68 G A "O5'" 1 -ATOM 1419 C "C5'" . G A 1 70 ? 17.449 53.359 40.424 1.00 47.51 ? 68 G A "C5'" 1 -ATOM 1420 C "C4'" . G A 1 70 ? 18.584 53.567 39.464 1.00 48.50 ? 68 G A "C4'" 1 -ATOM 1421 O "O4'" . G A 1 70 ? 19.066 52.287 38.978 1.00 47.69 ? 68 G A "O4'" 1 -ATOM 1422 C "C3'" . G A 1 70 ? 18.303 54.353 38.183 1.00 46.43 ? 68 G A "C3'" 1 -ATOM 1423 O "O3'" . G A 1 70 ? 18.203 55.758 38.371 1.00 48.55 ? 68 G A "O3'" 1 -ATOM 1424 C "C2'" . G A 1 70 ? 19.480 53.948 37.313 1.00 44.28 ? 68 G A "C2'" 1 -ATOM 1425 O "O2'" . G A 1 70 ? 20.671 54.619 37.729 1.00 44.77 ? 68 G A "O2'" 1 -ATOM 1426 C "C1'" . G A 1 70 ? 19.614 52.455 37.679 1.00 46.97 ? 68 G A "C1'" 1 -ATOM 1427 N N9 . G A 1 70 ? 18.886 51.593 36.718 1.00 37.59 ? 68 G A N9 1 -ATOM 1428 C C8 . G A 1 70 ? 17.616 51.072 36.843 1.00 41.67 ? 68 G A C8 1 -ATOM 1429 N N7 . G A 1 70 ? 17.262 50.379 35.788 1.00 39.14 ? 68 G A N7 1 -ATOM 1430 C C5 . G A 1 70 ? 18.360 50.441 34.942 1.00 37.72 ? 68 G A C5 1 -ATOM 1431 C C6 . G A 1 70 ? 18.575 49.877 33.657 1.00 30.09 ? 68 G A C6 1 -ATOM 1432 O O6 . G A 1 70 ? 17.764 49.193 33.021 1.00 30.41 ? 68 G A O6 1 -ATOM 1433 N N1 . G A 1 70 ? 19.827 50.218 33.111 1.00 31.26 ? 68 G A N1 1 -ATOM 1434 C C2 . G A 1 70 ? 20.760 51.005 33.770 1.00 34.28 ? 68 G A C2 1 -ATOM 1435 N N2 . G A 1 70 ? 21.923 51.268 33.149 1.00 32.54 ? 68 G A N2 1 -ATOM 1436 N N3 . G A 1 70 ? 20.569 51.509 34.972 1.00 37.08 ? 68 G A N3 1 -ATOM 1437 C C4 . G A 1 70 ? 19.353 51.215 35.493 1.00 37.08 ? 68 G A C4 1 -ATOM 1438 P P . A A 1 71 ? 17.200 56.661 37.472 1.00 52.93 ? 69 A A P 1 -ATOM 1439 O OP1 . A A 1 71 ? 17.196 57.980 38.168 1.00 59.59 ? 69 A A OP1 1 -ATOM 1440 O OP2 . A A 1 71 ? 15.874 56.050 37.169 1.00 47.49 ? 69 A A OP2 1 -ATOM 1441 O "O5'" . A A 1 71 ? 17.974 56.811 36.092 1.00 43.31 ? 69 A A "O5'" 1 -ATOM 1442 C "C5'" . A A 1 71 ? 19.245 57.442 36.052 1.00 44.59 ? 69 A A "C5'" 1 -ATOM 1443 C "C4'" . A A 1 71 ? 19.971 57.076 34.798 1.00 44.59 ? 69 A A "C4'" 1 -ATOM 1444 O "O4'" . A A 1 71 ? 20.094 55.627 34.770 1.00 44.50 ? 69 A A "O4'" 1 -ATOM 1445 C "C3'" . A A 1 71 ? 19.277 57.397 33.476 1.00 47.19 ? 69 A A "C3'" 1 -ATOM 1446 O "O3'" . A A 1 71 ? 19.403 58.744 33.021 1.00 44.40 ? 69 A A "O3'" 1 -ATOM 1447 C "C2'" . A A 1 71 ? 19.950 56.430 32.543 1.00 38.33 ? 69 A A "C2'" 1 -ATOM 1448 O "O2'" . A A 1 71 ? 21.253 56.902 32.278 1.00 39.53 ? 69 A A "O2'" 1 -ATOM 1449 C "C1'" . A A 1 71 ? 20.063 55.180 33.435 1.00 42.51 ? 69 A A "C1'" 1 -ATOM 1450 N N9 . A A 1 71 ? 18.890 54.311 33.247 1.00 37.48 ? 69 A A N9 1 -ATOM 1451 C C8 . A A 1 71 ? 17.743 54.243 34.007 1.00 32.89 ? 69 A A C8 1 -ATOM 1452 N N7 . A A 1 71 ? 16.884 53.385 33.493 1.00 36.72 ? 69 A A N7 1 -ATOM 1453 C C5 . A A 1 71 ? 17.508 52.870 32.364 1.00 35.17 ? 69 A A C5 1 -ATOM 1454 C C6 . A A 1 71 ? 17.125 51.934 31.404 1.00 28.92 ? 69 A A C6 1 -ATOM 1455 N N6 . A A 1 71 ? 15.940 51.314 31.406 1.00 33.61 ? 69 A A N6 1 -ATOM 1456 N N1 . A A 1 71 ? 17.986 51.694 30.407 1.00 33.54 ? 69 A A N1 1 -ATOM 1457 C C2 . A A 1 71 ? 19.155 52.329 30.347 1.00 29.85 ? 69 A A C2 1 -ATOM 1458 N N3 . A A 1 71 ? 19.629 53.204 31.205 1.00 30.21 ? 69 A A N3 1 -ATOM 1459 C C4 . A A 1 71 ? 18.749 53.433 32.191 1.00 33.01 ? 69 A A C4 1 -ATOM 1460 P P . G A 1 72 ? 18.304 59.369 32.014 1.00 52.70 ? 70 G A P 1 -ATOM 1461 O OP1 . G A 1 72 ? 18.788 60.745 31.728 1.00 61.17 ? 70 G A OP1 1 -ATOM 1462 O OP2 . G A 1 72 ? 16.936 59.008 32.406 1.00 38.95 ? 70 G A OP2 1 -ATOM 1463 O "O5'" . G A 1 72 ? 18.292 58.492 30.673 1.00 47.36 ? 70 G A "O5'" 1 -ATOM 1464 C "C5'" . G A 1 72 ? 19.259 58.709 29.671 1.00 47.23 ? 70 G A "C5'" 1 -ATOM 1465 C "C4'" . G A 1 72 ? 19.332 57.610 28.632 1.00 42.03 ? 70 G A "C4'" 1 -ATOM 1466 O "O4'" . G A 1 72 ? 19.213 56.268 29.195 1.00 46.39 ? 70 G A "O4'" 1 -ATOM 1467 C "C3'" . G A 1 72 ? 18.315 57.603 27.508 1.00 36.17 ? 70 G A "C3'" 1 -ATOM 1468 O "O3'" . G A 1 72 ? 18.533 58.663 26.586 1.00 35.77 ? 70 G A "O3'" 1 -ATOM 1469 C "C2'" . G A 1 72 ? 18.582 56.218 26.910 1.00 35.81 ? 70 G A "C2'" 1 -ATOM 1470 O "O2'" . G A 1 72 ? 19.854 56.252 26.283 1.00 30.60 ? 70 G A "O2'" 1 -ATOM 1471 C "C1'" . G A 1 72 ? 18.773 55.382 28.183 1.00 38.14 ? 70 G A "C1'" 1 -ATOM 1472 N N9 . G A 1 72 ? 17.513 54.731 28.619 1.00 34.63 ? 70 G A N9 1 -ATOM 1473 C C8 . G A 1 72 ? 16.819 54.921 29.798 1.00 34.12 ? 70 G A C8 1 -ATOM 1474 N N7 . G A 1 72 ? 15.717 54.215 29.891 1.00 29.17 ? 70 G A N7 1 -ATOM 1475 C C5 . G A 1 72 ? 15.688 53.470 28.716 1.00 34.87 ? 70 G A C5 1 -ATOM 1476 C C6 . G A 1 72 ? 14.762 52.476 28.258 1.00 30.05 ? 70 G A C6 1 -ATOM 1477 O O6 . G A 1 72 ? 13.742 52.070 28.815 1.00 31.66 ? 70 G A O6 1 -ATOM 1478 N N1 . G A 1 72 ? 15.085 51.987 26.990 1.00 29.28 ? 70 G A N1 1 -ATOM 1479 C C2 . G A 1 72 ? 16.231 52.331 26.292 1.00 31.84 ? 70 G A C2 1 -ATOM 1480 N N2 . G A 1 72 ? 16.393 51.732 25.108 1.00 31.12 ? 70 G A N2 1 -ATOM 1481 N N3 . G A 1 72 ? 17.119 53.242 26.708 1.00 33.26 ? 70 G A N3 1 -ATOM 1482 C C4 . G A 1 72 ? 16.794 53.775 27.917 1.00 32.04 ? 70 G A C4 1 -ATOM 1483 P P . G A 1 73 ? 17.286 59.454 25.957 1.00 37.93 ? 71 G A P 1 -ATOM 1484 O OP1 . G A 1 73 ? 17.745 60.620 25.213 1.00 34.58 ? 71 G A OP1 1 -ATOM 1485 O OP2 . G A 1 73 ? 16.244 59.536 26.991 1.00 38.87 ? 71 G A OP2 1 -ATOM 1486 O "O5'" . G A 1 73 ? 16.818 58.542 24.734 1.00 32.09 ? 71 G A "O5'" 1 -ATOM 1487 C "C5'" . G A 1 73 ? 17.756 58.130 23.744 1.00 36.25 ? 71 G A "C5'" 1 -ATOM 1488 C "C4'" . G A 1 73 ? 17.261 56.910 23.007 1.00 30.25 ? 71 G A "C4'" 1 -ATOM 1489 O "O4'" . G A 1 73 ? 17.113 55.799 23.921 1.00 34.09 ? 71 G A "O4'" 1 -ATOM 1490 C "C3'" . G A 1 73 ? 15.893 57.037 22.356 1.00 28.88 ? 71 G A "C3'" 1 -ATOM 1491 O "O3'" . G A 1 73 ? 16.010 57.617 21.083 1.00 28.29 ? 71 G A "O3'" 1 -ATOM 1492 C "C2'" . G A 1 73 ? 15.454 55.584 22.236 1.00 28.81 ? 71 G A "C2'" 1 -ATOM 1493 O "O2'" . G A 1 73 ? 16.165 54.986 21.169 1.00 27.63 ? 71 G A "O2'" 1 -ATOM 1494 C "C1'" . G A 1 73 ? 16.012 54.992 23.513 1.00 23.99 ? 71 G A "C1'" 1 -ATOM 1495 N N9 . G A 1 73 ? 15.024 54.970 24.595 1.00 28.55 ? 71 G A N9 1 -ATOM 1496 C C8 . G A 1 73 ? 15.074 55.660 25.787 1.00 29.72 ? 71 G A C8 1 -ATOM 1497 N N7 . G A 1 73 ? 14.101 55.376 26.596 1.00 32.22 ? 71 G A N7 1 -ATOM 1498 C C5 . G A 1 73 ? 13.338 54.461 25.875 1.00 30.34 ? 71 G A C5 1 -ATOM 1499 C C6 . G A 1 73 ? 12.171 53.821 26.270 1.00 27.15 ? 71 G A C6 1 -ATOM 1500 O O6 . G A 1 73 ? 11.627 53.995 27.359 1.00 30.44 ? 71 G A O6 1 -ATOM 1501 N N1 . G A 1 73 ? 11.687 52.963 25.281 1.00 25.45 ? 71 G A N1 1 -ATOM 1502 C C2 . G A 1 73 ? 12.315 52.764 24.070 1.00 32.21 ? 71 G A C2 1 -ATOM 1503 N N2 . G A 1 73 ? 11.724 51.922 23.211 1.00 28.38 ? 71 G A N2 1 -ATOM 1504 N N3 . G A 1 73 ? 13.447 53.370 23.680 1.00 29.06 ? 71 G A N3 1 -ATOM 1505 C C4 . G A 1 73 ? 13.880 54.196 24.638 1.00 30.10 ? 71 G A C4 1 -ATOM 1506 P P . G A 1 74 ? 14.815 58.406 20.428 1.00 29.03 ? 72 G A P 1 -ATOM 1507 O OP1 . G A 1 74 ? 15.294 59.057 19.173 1.00 29.21 ? 72 G A OP1 1 -ATOM 1508 O OP2 . G A 1 74 ? 14.044 59.134 21.415 1.00 26.61 ? 72 G A OP2 1 -ATOM 1509 O "O5'" . G A 1 74 ? 13.798 57.244 19.936 1.00 29.31 ? 72 G A "O5'" 1 -ATOM 1510 C "C5'" . G A 1 74 ? 14.153 56.263 18.955 1.00 31.53 ? 72 G A "C5'" 1 -ATOM 1511 C "C4'" . G A 1 74 ? 12.976 55.351 18.622 1.00 32.33 ? 72 G A "C4'" 1 -ATOM 1512 O "O4'" . G A 1 74 ? 12.425 54.802 19.845 1.00 30.10 ? 72 G A "O4'" 1 -ATOM 1513 C "C3'" . G A 1 74 ? 11.820 56.040 17.935 1.00 30.49 ? 72 G A "C3'" 1 -ATOM 1514 O "O3'" . G A 1 74 ? 11.133 55.098 17.099 1.00 34.32 ? 72 G A "O3'" 1 -ATOM 1515 C "C2'" . G A 1 74 ? 10.921 56.436 19.107 1.00 27.95 ? 72 G A "C2'" 1 -ATOM 1516 O "O2'" . G A 1 74 ? 9.573 56.622 18.708 1.00 30.11 ? 72 G A "O2'" 1 -ATOM 1517 C "C1'" . G A 1 74 ? 11.083 55.234 20.012 1.00 32.76 ? 72 G A "C1'" 1 -ATOM 1518 N N9 . G A 1 74 ? 10.882 55.451 21.440 1.00 27.12 ? 72 G A N9 1 -ATOM 1519 C C8 . G A 1 74 ? 11.748 56.130 22.255 1.00 26.57 ? 72 G A C8 1 -ATOM 1520 N N7 . G A 1 74 ? 11.382 56.093 23.492 1.00 24.89 ? 72 G A N7 1 -ATOM 1521 C C5 . G A 1 74 ? 10.194 55.385 23.478 1.00 25.70 ? 72 G A C5 1 -ATOM 1522 C C6 . G A 1 74 ? 9.372 55.082 24.566 1.00 27.03 ? 72 G A C6 1 -ATOM 1523 O O6 . G A 1 74 ? 9.568 55.407 25.744 1.00 29.33 ? 72 G A O6 1 -ATOM 1524 N N1 . G A 1 74 ? 8.282 54.288 24.165 1.00 31.34 ? 72 G A N1 1 -ATOM 1525 C C2 . G A 1 74 ? 8.017 53.877 22.864 1.00 27.09 ? 72 G A C2 1 -ATOM 1526 N N2 . G A 1 74 ? 6.887 53.151 22.665 1.00 31.30 ? 72 G A N2 1 -ATOM 1527 N N3 . G A 1 74 ? 8.777 54.207 21.829 1.00 29.17 ? 72 G A N3 1 -ATOM 1528 C C4 . G A 1 74 ? 9.880 54.930 22.232 1.00 27.64 ? 72 G A C4 1 -ATOM 1529 P P . U A 1 75 ? 11.447 55.046 15.525 1.00 39.15 ? 73 U A P 1 -ATOM 1530 O OP1 . U A 1 75 ? 12.874 55.378 15.265 1.00 38.06 ? 73 U A OP1 1 -ATOM 1531 O OP2 . U A 1 75 ? 10.428 55.817 14.823 1.00 38.81 ? 73 U A OP2 1 -ATOM 1532 O "O5'" . U A 1 75 ? 11.248 53.513 15.143 1.00 42.28 ? 73 U A "O5'" 1 -ATOM 1533 C "C5'" . U A 1 75 ? 12.146 52.501 15.567 1.00 38.87 ? 73 U A "C5'" 1 -ATOM 1534 C "C4'" . U A 1 75 ? 11.531 51.135 15.347 1.00 44.70 ? 73 U A "C4'" 1 -ATOM 1535 O "O4'" . U A 1 75 ? 10.689 50.790 16.486 1.00 40.21 ? 73 U A "O4'" 1 -ATOM 1536 C "C3'" . U A 1 75 ? 10.629 51.055 14.116 1.00 40.30 ? 73 U A "C3'" 1 -ATOM 1537 O "O3'" . U A 1 75 ? 10.738 49.761 13.517 1.00 48.60 ? 73 U A "O3'" 1 -ATOM 1538 C "C2'" . U A 1 75 ? 9.238 51.273 14.708 1.00 41.51 ? 73 U A "C2'" 1 -ATOM 1539 O "O2'" . U A 1 75 ? 8.185 50.764 13.930 1.00 42.07 ? 73 U A "O2'" 1 -ATOM 1540 C "C1'" . U A 1 75 ? 9.358 50.571 16.056 1.00 37.93 ? 73 U A "C1'" 1 -ATOM 1541 N N1 . U A 1 75 ? 8.458 51.070 17.117 1.00 40.10 ? 73 U A N1 1 -ATOM 1542 C C2 . U A 1 75 ? 7.410 50.266 17.564 1.00 40.55 ? 73 U A C2 1 -ATOM 1543 O O2 . U A 1 75 ? 7.174 49.185 17.111 1.00 34.58 ? 73 U A O2 1 -ATOM 1544 N N3 . U A 1 75 ? 6.636 50.741 18.576 1.00 37.46 ? 73 U A N3 1 -ATOM 1545 C C4 . U A 1 75 ? 6.786 51.946 19.213 1.00 43.74 ? 73 U A C4 1 -ATOM 1546 O O4 . U A 1 75 ? 6.017 52.250 20.125 1.00 40.71 ? 73 U A O4 1 -ATOM 1547 C C5 . U A 1 75 ? 7.869 52.742 18.712 1.00 38.12 ? 73 U A C5 1 -ATOM 1548 C C6 . U A 1 75 ? 8.651 52.281 17.731 1.00 39.05 ? 73 U A C6 1 -ATOM 1549 P P . C A 1 76 ? 11.355 49.593 12.031 1.00 53.60 ? 74 C A P 1 -ATOM 1550 O OP1 . C A 1 76 ? 10.808 50.629 11.133 1.00 46.04 ? 74 C A OP1 1 -ATOM 1551 O OP2 . C A 1 76 ? 11.314 48.159 11.645 1.00 60.33 ? 74 C A OP2 1 -ATOM 1552 O "O5'" . C A 1 76 ? 12.884 49.945 12.179 1.00 52.02 ? 74 C A "O5'" 1 -ATOM 1553 C "C5'" . C A 1 76 ? 13.812 48.957 12.570 1.00 49.02 ? 74 C A "C5'" 1 -ATOM 1554 C "C4'" . C A 1 76 ? 15.170 49.562 12.717 1.00 51.31 ? 74 C A "C4'" 1 -ATOM 1555 O "O4'" . C A 1 76 ? 15.515 50.258 11.484 1.00 53.58 ? 74 C A "O4'" 1 -ATOM 1556 C "C3'" . C A 1 76 ? 15.282 50.598 13.826 1.00 48.09 ? 74 C A "C3'" 1 -ATOM 1557 O "O3'" . C A 1 76 ? 16.587 50.525 14.362 1.00 42.69 ? 74 C A "O3'" 1 -ATOM 1558 C "C2'" . C A 1 76 ? 15.135 51.909 13.064 1.00 49.87 ? 74 C A "C2'" 1 -ATOM 1559 O "O2'" . C A 1 76 ? 15.672 53.038 13.710 1.00 48.85 ? 74 C A "O2'" 1 -ATOM 1560 C "C1'" . C A 1 76 ? 15.895 51.575 11.790 1.00 51.75 ? 74 C A "C1'" 1 -ATOM 1561 N N1 . C A 1 76 ? 15.614 52.454 10.643 1.00 49.39 ? 74 C A N1 1 -ATOM 1562 C C2 . C A 1 76 ? 16.652 53.316 10.267 1.00 47.66 ? 74 C A C2 1 -ATOM 1563 O O2 . C A 1 76 ? 17.728 53.281 10.888 1.00 47.66 ? 74 C A O2 1 -ATOM 1564 N N3 . C A 1 76 ? 16.483 54.147 9.238 1.00 45.77 ? 74 C A N3 1 -ATOM 1565 C C4 . C A 1 76 ? 15.315 54.151 8.596 1.00 48.74 ? 74 C A C4 1 -ATOM 1566 N N4 . C A 1 76 ? 15.206 55.009 7.583 1.00 48.69 ? 74 C A N4 1 -ATOM 1567 C C5 . C A 1 76 ? 14.215 53.312 8.969 1.00 47.45 ? 74 C A C5 1 -ATOM 1568 C C6 . C A 1 76 ? 14.410 52.471 9.999 1.00 48.78 ? 74 C A C6 1 -ATOM 1569 P P . A A 1 77 ? 16.842 49.660 15.690 1.00 48.35 ? 75 A A P 1 -ATOM 1570 O OP1 . A A 1 77 ? 18.289 49.696 16.012 1.00 41.37 ? 75 A A OP1 1 -ATOM 1571 O OP2 . A A 1 77 ? 16.030 48.429 15.611 1.00 47.77 ? 75 A A OP2 1 -ATOM 1572 O "O5'" . A A 1 77 ? 16.052 50.501 16.805 1.00 46.97 ? 75 A A "O5'" 1 -ATOM 1573 C "C5'" . A A 1 77 ? 16.378 51.857 17.062 1.00 45.09 ? 75 A A "C5'" 1 -ATOM 1574 C "C4'" . A A 1 77 ? 15.799 52.290 18.381 1.00 40.95 ? 75 A A "C4'" 1 -ATOM 1575 O "O4'" . A A 1 77 ? 14.356 52.313 18.309 1.00 35.13 ? 75 A A "O4'" 1 -ATOM 1576 C "C3'" . A A 1 77 ? 16.133 51.367 19.522 1.00 37.57 ? 75 A A "C3'" 1 -ATOM 1577 O "O3'" . A A 1 77 ? 17.329 51.787 20.124 1.00 49.62 ? 75 A A "O3'" 1 -ATOM 1578 C "C2'" . A A 1 77 ? 14.927 51.428 20.454 1.00 40.32 ? 75 A A "C2'" 1 -ATOM 1579 O "O2'" . A A 1 77 ? 15.065 52.433 21.473 1.00 34.94 ? 75 A A "O2'" 1 -ATOM 1580 C "C1'" . A A 1 77 ? 13.794 51.801 19.500 1.00 36.57 ? 75 A A "C1'" 1 -ATOM 1581 N N9 . A A 1 77 ? 12.996 50.638 19.115 1.00 35.96 ? 75 A A N9 1 -ATOM 1582 C C8 . A A 1 77 ? 13.324 49.639 18.216 1.00 38.04 ? 75 A A C8 1 -ATOM 1583 N N7 . A A 1 77 ? 12.356 48.760 18.097 1.00 42.11 ? 75 A A N7 1 -ATOM 1584 C C5 . A A 1 77 ? 11.365 49.204 18.946 1.00 35.45 ? 75 A A C5 1 -ATOM 1585 C C6 . A A 1 77 ? 10.109 48.716 19.294 1.00 36.90 ? 75 A A C6 1 -ATOM 1586 N N6 . A A 1 77 ? 9.554 47.594 18.778 1.00 37.86 ? 75 A A N6 1 -ATOM 1587 N N1 . A A 1 77 ? 9.421 49.451 20.192 1.00 32.40 ? 75 A A N1 1 -ATOM 1588 C C2 . A A 1 77 ? 9.905 50.561 20.744 1.00 37.28 ? 75 A A C2 1 -ATOM 1589 N N3 . A A 1 77 ? 11.112 51.099 20.504 1.00 36.10 ? 75 A A N3 1 -ATOM 1590 C C4 . A A 1 77 ? 11.771 50.373 19.594 1.00 34.92 ? 75 A A C4 1 -ATOM 1591 P P . U A 1 78 ? 18.653 50.881 19.985 1.00 63.38 ? 76 U A P 1 -ATOM 1592 O OP1 . U A 1 78 ? 19.726 51.710 20.544 1.00 49.75 ? 76 U A OP1 1 -ATOM 1593 O OP2 . U A 1 78 ? 18.859 50.371 18.595 1.00 61.77 ? 76 U A OP2 1 -ATOM 1594 O "O5'" . U A 1 78 ? 18.325 49.643 20.942 1.00 50.41 ? 76 U A "O5'" 1 -ATOM 1595 C "C5'" . U A 1 78 ? 18.184 49.848 22.344 1.00 42.37 ? 76 U A "C5'" 1 -ATOM 1596 C "C4'" . U A 1 78 ? 19.522 50.027 23.049 1.00 46.54 ? 76 U A "C4'" 1 -ATOM 1597 O "O4'" . U A 1 78 ? 19.261 50.504 24.395 1.00 40.68 ? 76 U A "O4'" 1 -ATOM 1598 C "C3'" . U A 1 78 ? 20.346 48.762 23.228 1.00 40.91 ? 76 U A "C3'" 1 -ATOM 1599 O "O3'" . U A 1 78 ? 21.696 49.150 23.462 1.00 44.86 ? 76 U A "O3'" 1 -ATOM 1600 C "C2'" . U A 1 78 ? 19.782 48.211 24.523 1.00 42.69 ? 76 U A "C2'" 1 -ATOM 1601 O "O2'" . U A 1 78 ? 20.641 47.338 25.212 1.00 39.35 ? 76 U A "O2'" 1 -ATOM 1602 C "C1'" . U A 1 78 ? 19.595 49.493 25.330 1.00 40.05 ? 76 U A "C1'" 1 -ATOM 1603 N N1 . U A 1 78 ? 18.497 49.407 26.282 1.00 35.16 ? 76 U A N1 1 -ATOM 1604 C C2 . U A 1 78 ? 18.709 50.126 27.426 1.00 33.08 ? 76 U A C2 1 -ATOM 1605 O O2 . U A 1 78 ? 19.758 50.721 27.565 1.00 34.61 ? 76 U A O2 1 -ATOM 1606 N N3 . U A 1 78 ? 17.677 50.106 28.333 1.00 29.08 ? 76 U A N3 1 -ATOM 1607 C C4 . U A 1 78 ? 16.479 49.393 28.135 1.00 31.57 ? 76 U A C4 1 -ATOM 1608 O O4 . U A 1 78 ? 15.629 49.420 29.008 1.00 30.44 ? 76 U A O4 1 -ATOM 1609 C C5 . U A 1 78 ? 16.361 48.657 26.906 1.00 34.43 ? 76 U A C5 1 -ATOM 1610 C C6 . U A 1 78 ? 17.365 48.681 26.017 1.00 31.11 ? 76 U A C6 1 -ATOM 1611 P P . C A 1 79 ? 22.924 48.190 23.057 1.00 58.94 ? 77 C A P 1 -ATOM 1612 O OP1 . C A 1 79 ? 24.043 49.015 22.573 1.00 55.39 ? 77 C A OP1 1 -ATOM 1613 O OP2 . C A 1 79 ? 22.423 47.044 22.269 1.00 57.36 ? 77 C A OP2 1 -ATOM 1614 O "O5'" . C A 1 79 ? 23.468 47.679 24.467 1.00 43.52 ? 77 C A "O5'" 1 -ATOM 1615 C "C5'" . C A 1 79 ? 24.613 48.280 25.005 1.00 39.93 ? 77 C A "C5'" 1 -ATOM 1616 C "C4'" . C A 1 79 ? 24.453 48.929 26.367 1.00 39.56 ? 77 C A "C4'" 1 -ATOM 1617 O "O4'" . C A 1 79 ? 23.134 49.481 26.662 1.00 37.60 ? 77 C A "O4'" 1 -ATOM 1618 C "C3'" . C A 1 79 ? 24.757 48.130 27.600 1.00 33.03 ? 77 C A "C3'" 1 -ATOM 1619 O "O3'" . C A 1 79 ? 26.130 47.765 27.725 1.00 38.82 ? 77 C A "O3'" 1 -ATOM 1620 C "C2'" . C A 1 79 ? 24.333 49.117 28.682 1.00 34.01 ? 77 C A "C2'" 1 -ATOM 1621 O "O2'" . C A 1 79 ? 25.276 50.175 28.769 1.00 38.63 ? 77 C A "O2'" 1 -ATOM 1622 C "C1'" . C A 1 79 ? 23.059 49.696 28.071 1.00 32.73 ? 77 C A "C1'" 1 -ATOM 1623 N N1 . C A 1 79 ? 21.857 49.066 28.661 1.00 34.87 ? 77 C A N1 1 -ATOM 1624 C C2 . C A 1 79 ? 21.494 49.586 29.896 1.00 35.75 ? 77 C A C2 1 -ATOM 1625 O O2 . C A 1 79 ? 22.199 50.492 30.361 1.00 36.87 ? 77 C A O2 1 -ATOM 1626 N N3 . C A 1 79 ? 20.408 49.125 30.565 1.00 32.35 ? 77 C A N3 1 -ATOM 1627 C C4 . C A 1 79 ? 19.715 48.139 29.991 1.00 30.73 ? 77 C A C4 1 -ATOM 1628 N N4 . C A 1 79 ? 18.661 47.710 30.656 1.00 26.86 ? 77 C A N4 1 -ATOM 1629 C C5 . C A 1 79 ? 20.072 47.557 28.735 1.00 30.83 ? 77 C A C5 1 -ATOM 1630 C C6 . C A 1 79 ? 21.172 48.018 28.106 1.00 32.30 ? 77 C A C6 1 -ATOM 1631 P P . G A 1 80 ? 26.517 46.433 28.541 1.00 41.70 ? 78 G A P 1 -ATOM 1632 O OP1 . G A 1 80 ? 27.888 46.052 28.068 1.00 39.68 ? 78 G A OP1 1 -ATOM 1633 O OP2 . G A 1 80 ? 25.375 45.500 28.435 1.00 36.81 ? 78 G A OP2 1 -ATOM 1634 O "O5'" . G A 1 80 ? 26.570 46.869 30.074 1.00 39.49 ? 78 G A "O5'" 1 -ATOM 1635 C "C5'" . G A 1 80 ? 27.205 48.114 30.366 1.00 42.45 ? 78 G A "C5'" 1 -ATOM 1636 C "C4'" . G A 1 80 ? 26.948 48.570 31.772 1.00 38.41 ? 78 G A "C4'" 1 -ATOM 1637 O "O4'" . G A 1 80 ? 25.635 49.194 31.907 1.00 31.45 ? 78 G A "O4'" 1 -ATOM 1638 C "C3'" . G A 1 80 ? 26.937 47.485 32.816 1.00 44.53 ? 78 G A "C3'" 1 -ATOM 1639 O "O3'" . G A 1 80 ? 28.247 47.029 33.128 1.00 45.73 ? 78 G A "O3'" 1 -ATOM 1640 C "C2'" . G A 1 80 ? 26.224 48.171 33.971 1.00 42.58 ? 78 G A "C2'" 1 -ATOM 1641 O "O2'" . G A 1 80 ? 27.095 49.089 34.604 1.00 45.85 ? 78 G A "O2'" 1 -ATOM 1642 C "C1'" . G A 1 80 ? 25.162 48.987 33.227 1.00 37.65 ? 78 G A "C1'" 1 -ATOM 1643 N N9 . G A 1 80 ? 23.866 48.278 33.146 1.00 38.00 ? 78 G A N9 1 -ATOM 1644 C C8 . G A 1 80 ? 23.412 47.558 32.065 1.00 34.48 ? 78 G A C8 1 -ATOM 1645 N N7 . G A 1 80 ? 22.222 47.057 32.257 1.00 33.23 ? 78 G A N7 1 -ATOM 1646 C C5 . G A 1 80 ? 21.872 47.477 33.535 1.00 35.99 ? 78 G A C5 1 -ATOM 1647 C C6 . G A 1 80 ? 20.697 47.239 34.267 1.00 35.40 ? 78 G A C6 1 -ATOM 1648 O O6 . G A 1 80 ? 19.654 46.611 33.946 1.00 31.09 ? 78 G A O6 1 -ATOM 1649 N N1 . G A 1 80 ? 20.794 47.852 35.497 1.00 35.00 ? 78 G A N1 1 -ATOM 1650 C C2 . G A 1 80 ? 21.844 48.609 35.949 1.00 39.31 ? 78 G A C2 1 -ATOM 1651 N N2 . G A 1 80 ? 21.734 49.127 37.188 1.00 40.02 ? 78 G A N2 1 -ATOM 1652 N N3 . G A 1 80 ? 22.942 48.812 35.275 1.00 36.02 ? 78 G A N3 1 -ATOM 1653 C C4 . G A 1 80 ? 22.876 48.238 34.081 1.00 34.23 ? 78 G A C4 1 -ATOM 1654 P P . G A 1 81 ? 28.474 45.542 33.725 1.00 55.37 ? 79 G A P 1 -ATOM 1655 O OP1 . G A 1 81 ? 29.943 45.365 33.928 1.00 49.98 ? 79 G A OP1 1 -ATOM 1656 O OP2 . G A 1 81 ? 27.766 44.556 32.842 1.00 47.83 ? 79 G A OP2 1 -ATOM 1657 O "O5'" . G A 1 81 ? 27.852 45.619 35.190 1.00 45.67 ? 79 G A "O5'" 1 -ATOM 1658 C "C5'" . G A 1 81 ? 28.554 46.281 36.213 1.00 50.19 ? 79 G A "C5'" 1 -ATOM 1659 C "C4'" . G A 1 81 ? 27.725 46.492 37.447 1.00 49.35 ? 79 G A "C4'" 1 -ATOM 1660 O "O4'" . G A 1 81 ? 26.474 47.150 37.130 1.00 51.18 ? 79 G A "O4'" 1 -ATOM 1661 C "C3'" . G A 1 81 ? 27.305 45.235 38.182 1.00 54.73 ? 79 G A "C3'" 1 -ATOM 1662 O "O3'" . G A 1 81 ? 28.358 44.685 38.964 1.00 57.50 ? 79 G A "O3'" 1 -ATOM 1663 C "C2'" . G A 1 81 ? 26.107 45.717 38.993 1.00 51.84 ? 79 G A "C2'" 1 -ATOM 1664 O "O2'" . G A 1 81 ? 26.534 46.433 40.142 1.00 55.98 ? 79 G A "O2'" 1 -ATOM 1665 C "C1'" . G A 1 81 ? 25.452 46.692 38.010 1.00 51.92 ? 79 G A "C1'" 1 -ATOM 1666 N N9 . G A 1 81 ? 24.371 46.046 37.202 1.00 45.49 ? 79 G A N9 1 -ATOM 1667 C C8 . G A 1 81 ? 24.541 45.613 35.910 1.00 44.70 ? 79 G A C8 1 -ATOM 1668 N N7 . G A 1 81 ? 23.475 45.074 35.374 1.00 48.16 ? 79 G A N7 1 -ATOM 1669 C C5 . G A 1 81 ? 22.526 45.156 36.373 1.00 42.78 ? 79 G A C5 1 -ATOM 1670 C C6 . G A 1 81 ? 21.180 44.691 36.368 1.00 42.98 ? 79 G A C6 1 -ATOM 1671 O O6 . G A 1 81 ? 20.542 44.156 35.461 1.00 46.36 ? 79 G A O6 1 -ATOM 1672 N N1 . G A 1 81 ? 20.551 44.927 37.569 1.00 45.34 ? 79 G A N1 1 -ATOM 1673 C C2 . G A 1 81 ? 21.162 45.518 38.651 1.00 46.73 ? 79 G A C2 1 -ATOM 1674 N N2 . G A 1 81 ? 20.377 45.649 39.728 1.00 51.24 ? 79 G A N2 1 -ATOM 1675 N N3 . G A 1 81 ? 22.416 45.925 38.683 1.00 46.23 ? 79 G A N3 1 -ATOM 1676 C C4 . G A 1 81 ? 23.056 45.732 37.513 1.00 43.40 ? 79 G A C4 1 -ATOM 1677 P P . A A 1 82 ? 28.386 43.113 39.341 1.00 60.44 ? 80 A A P 1 -ATOM 1678 O OP1 . A A 1 82 ? 29.640 42.836 40.089 1.00 60.93 ? 80 A A OP1 1 -ATOM 1679 O OP2 . A A 1 82 ? 28.114 42.316 38.102 1.00 57.18 ? 80 A A OP2 1 -ATOM 1680 O "O5'" . A A 1 82 ? 27.173 42.943 40.367 1.00 57.43 ? 80 A A "O5'" 1 -ATOM 1681 C "C5'" . A A 1 82 ? 27.072 43.704 41.568 1.00 55.00 ? 80 A A "C5'" 1 -ATOM 1682 C "C4'" . A A 1 82 ? 25.731 43.480 42.228 1.00 52.91 ? 80 A A "C4'" 1 -ATOM 1683 O "O4'" . A A 1 82 ? 24.673 44.024 41.396 1.00 56.15 ? 80 A A "O4'" 1 -ATOM 1684 C "C3'" . A A 1 82 ? 25.306 42.025 42.445 1.00 61.18 ? 80 A A "C3'" 1 -ATOM 1685 O "O3'" . A A 1 82 ? 25.883 41.424 43.594 1.00 67.83 ? 80 A A "O3'" 1 -ATOM 1686 C "C2'" . A A 1 82 ? 23.789 42.135 42.541 1.00 58.78 ? 80 A A "C2'" 1 -ATOM 1687 O "O2'" . A A 1 82 ? 23.417 42.635 43.815 1.00 58.61 ? 80 A A "O2'" 1 -ATOM 1688 C "C1'" . A A 1 82 ? 23.500 43.222 41.508 1.00 57.05 ? 80 A A "C1'" 1 -ATOM 1689 N N9 . A A 1 82 ? 23.177 42.687 40.159 1.00 48.50 ? 80 A A N9 1 -ATOM 1690 C C8 . A A 1 82 ? 24.080 42.578 39.131 1.00 46.65 ? 80 A A C8 1 -ATOM 1691 N N7 . A A 1 82 ? 23.580 42.120 38.020 1.00 46.67 ? 80 A A N7 1 -ATOM 1692 C C5 . A A 1 82 ? 22.223 41.929 38.331 1.00 45.66 ? 80 A A C5 1 -ATOM 1693 C C6 . A A 1 82 ? 21.140 41.454 37.566 1.00 41.31 ? 80 A A C6 1 -ATOM 1694 N N6 . A A 1 82 ? 21.256 41.097 36.278 1.00 35.35 ? 80 A A N6 1 -ATOM 1695 N N1 . A A 1 82 ? 19.912 41.347 38.156 1.00 43.44 ? 80 A A N1 1 -ATOM 1696 C C2 . A A 1 82 ? 19.803 41.731 39.444 1.00 46.18 ? 80 A A C2 1 -ATOM 1697 N N3 . A A 1 82 ? 20.760 42.202 40.252 1.00 43.91 ? 80 A A N3 1 -ATOM 1698 C C4 . A A 1 82 ? 21.961 42.269 39.640 1.00 45.75 ? 80 A A C4 1 -ATOM 1699 P P . A A 1 83 ? 26.182 39.842 43.639 1.00 75.18 ? 81 A A P 1 -ATOM 1700 O OP1 . A A 1 83 ? 26.647 39.556 45.020 1.00 78.99 ? 81 A A OP1 1 -ATOM 1701 O OP2 . A A 1 83 ? 27.038 39.489 42.465 1.00 62.83 ? 81 A A OP2 1 -ATOM 1702 O "O5'" . A A 1 83 ? 24.757 39.143 43.490 1.00 66.29 ? 81 A A "O5'" 1 -ATOM 1703 C "C5'" . A A 1 83 ? 23.886 38.954 44.600 1.00 68.70 ? 81 A A "C5'" 1 -ATOM 1704 C "C4'" . A A 1 83 ? 22.463 38.733 44.131 1.00 71.07 ? 81 A A "C4'" 1 -ATOM 1705 O "O4'" . A A 1 83 ? 22.309 39.399 42.855 1.00 69.91 ? 81 A A "O4'" 1 -ATOM 1706 C "C3'" . A A 1 83 ? 22.034 37.292 43.845 1.00 76.18 ? 81 A A "C3'" 1 -ATOM 1707 O "O3'" . A A 1 83 ? 21.609 36.561 44.991 1.00 80.16 ? 81 A A "O3'" 1 -ATOM 1708 C "C2'" . A A 1 83 ? 20.935 37.454 42.789 1.00 72.33 ? 81 A A "C2'" 1 -ATOM 1709 O "O2'" . A A 1 83 ? 19.676 37.735 43.393 1.00 71.41 ? 81 A A "O2'" 1 -ATOM 1710 C "C1'" . A A 1 83 ? 21.394 38.699 42.039 1.00 65.73 ? 81 A A "C1'" 1 -ATOM 1711 N N9 . A A 1 83 ? 21.980 38.493 40.688 1.00 60.13 ? 81 A A N9 1 -ATOM 1712 C C8 . A A 1 83 ? 23.271 38.699 40.251 1.00 59.41 ? 81 A A C8 1 -ATOM 1713 N N7 . A A 1 83 ? 23.457 38.539 38.953 1.00 55.23 ? 81 A A N7 1 -ATOM 1714 C C5 . A A 1 83 ? 22.173 38.240 38.487 1.00 53.81 ? 81 A A C5 1 -ATOM 1715 C C6 . A A 1 83 ? 21.646 37.946 37.204 1.00 43.48 ? 81 A A C6 1 -ATOM 1716 N N6 . A A 1 83 ? 22.332 37.907 36.059 1.00 40.02 ? 81 A A N6 1 -ATOM 1717 N N1 . A A 1 83 ? 20.333 37.692 37.103 1.00 41.88 ? 81 A A N1 1 -ATOM 1718 C C2 . A A 1 83 ? 19.580 37.731 38.205 1.00 46.07 ? 81 A A C2 1 -ATOM 1719 N N3 . A A 1 83 ? 19.949 37.983 39.458 1.00 55.78 ? 81 A A N3 1 -ATOM 1720 C C4 . A A 1 83 ? 21.269 38.226 39.538 1.00 56.72 ? 81 A A C4 1 -ATOM 1721 P P . C A 1 84 ? 22.303 35.162 45.390 1.00 83.35 ? 82 C A P 1 -ATOM 1722 O OP1 . C A 1 84 ? 21.450 34.545 46.431 1.00 87.40 ? 82 C A OP1 1 -ATOM 1723 O OP2 . C A 1 84 ? 23.746 35.421 45.629 1.00 85.05 ? 82 C A OP2 1 -ATOM 1724 O "O5'" . C A 1 84 ? 22.224 34.255 44.077 1.00 96.73 ? 82 C A "O5'" 1 -ATOM 1725 C "C5'" . C A 1 84 ? 20.991 33.719 43.590 1.00 91.29 ? 82 C A "C5'" 1 -ATOM 1726 C "C4'" . C A 1 84 ? 20.992 33.594 42.078 1.00 78.05 ? 82 C A "C4'" 1 -ATOM 1727 O "O4'" . C A 1 84 ? 21.241 34.904 41.506 1.00 79.05 ? 82 C A "O4'" 1 -ATOM 1728 C "C3'" . C A 1 84 ? 22.091 32.725 41.483 1.00 74.70 ? 82 C A "C3'" 1 -ATOM 1729 O "O3'" . C A 1 84 ? 21.812 31.341 41.490 1.00 68.29 ? 82 C A "O3'" 1 -ATOM 1730 C "C2'" . C A 1 84 ? 22.292 33.323 40.096 1.00 70.22 ? 82 C A "C2'" 1 -ATOM 1731 O "O2'" . C A 1 84 ? 21.259 32.921 39.207 1.00 65.42 ? 82 C A "O2'" 1 -ATOM 1732 C "C1'" . C A 1 84 ? 22.107 34.804 40.396 1.00 72.00 ? 82 C A "C1'" 1 -ATOM 1733 N N1 . C A 1 84 ? 23.390 35.473 40.726 1.00 71.39 ? 82 C A N1 1 -ATOM 1734 C C2 . C A 1 84 ? 24.160 35.942 39.663 1.00 77.93 ? 82 C A C2 1 -ATOM 1735 O O2 . C A 1 84 ? 23.718 35.823 38.520 1.00 64.77 ? 82 C A O2 1 -ATOM 1736 N N3 . C A 1 84 ? 25.342 36.565 39.892 1.00 82.20 ? 82 C A N3 1 -ATOM 1737 C C4 . C A 1 84 ? 25.789 36.710 41.140 1.00 78.20 ? 82 C A C4 1 -ATOM 1738 N N4 . C A 1 84 ? 26.964 37.331 41.310 1.00 80.40 ? 82 C A N4 1 -ATOM 1739 C C5 . C A 1 84 ? 25.031 36.228 42.252 1.00 77.45 ? 82 C A C5 1 -ATOM 1740 C C6 . C A 1 84 ? 23.869 35.616 41.991 1.00 73.09 ? 82 C A C6 1 -ATOM 1741 P P . C A 1 85 ? 22.995 30.354 41.911 1.00 62.02 ? 83 C A P 1 -ATOM 1742 O OP1 . C A 1 85 ? 22.568 28.948 41.784 1.00 69.64 ? 83 C A OP1 1 -ATOM 1743 O OP2 . C A 1 85 ? 23.476 30.821 43.247 1.00 65.25 ? 83 C A OP2 1 -ATOM 1744 O "O5'" . C A 1 85 ? 24.089 30.579 40.776 1.00 54.95 ? 83 C A "O5'" 1 -ATOM 1745 C "C5'" . C A 1 85 ? 25.377 29.992 40.870 1.00 57.35 ? 83 C A "C5'" 1 -ATOM 1746 C "C4'" . C A 1 85 ? 26.082 30.049 39.542 1.00 51.98 ? 83 C A "C4'" 1 -ATOM 1747 O "O4'" . C A 1 85 ? 25.332 29.282 38.572 1.00 48.50 ? 83 C A "O4'" 1 -ATOM 1748 C "C3'" . C A 1 85 ? 26.175 31.432 38.933 1.00 53.14 ? 83 C A "C3'" 1 -ATOM 1749 O "O3'" . C A 1 85 ? 27.291 32.135 39.408 1.00 56.22 ? 83 C A "O3'" 1 -ATOM 1750 C "C2'" . C A 1 85 ? 26.241 31.167 37.444 1.00 47.46 ? 83 C A "C2'" 1 -ATOM 1751 O "O2'" . C A 1 85 ? 27.549 30.785 37.054 1.00 46.36 ? 83 C A "O2'" 1 -ATOM 1752 C "C1'" . C A 1 85 ? 25.359 29.932 37.318 1.00 47.23 ? 83 C A "C1'" 1 -ATOM 1753 N N1 . C A 1 85 ? 23.975 30.210 36.899 1.00 39.18 ? 83 C A N1 1 -ATOM 1754 C C2 . C A 1 85 ? 23.716 30.583 35.590 1.00 39.46 ? 83 C A C2 1 -ATOM 1755 O O2 . C A 1 85 ? 24.681 30.750 34.834 1.00 38.29 ? 83 C A O2 1 -ATOM 1756 N N3 . C A 1 85 ? 22.422 30.759 35.177 1.00 36.53 ? 83 C A N3 1 -ATOM 1757 C C4 . C A 1 85 ? 21.418 30.590 36.029 1.00 33.37 ? 83 C A C4 1 -ATOM 1758 N N4 . C A 1 85 ? 20.146 30.804 35.576 1.00 33.61 ? 83 C A N4 1 -ATOM 1759 C C5 . C A 1 85 ? 21.674 30.199 37.383 1.00 36.62 ? 83 C A C5 1 -ATOM 1760 C C6 . C A 1 85 ? 22.939 30.019 37.769 1.00 42.24 ? 83 C A C6 1 -HETATM 1761 P PC . A23 A 1 86 ? 26.924 38.198 34.287 1.00 53.42 ? 84 A23 A PC 1 -HETATM 1762 O O1C . A23 A 1 86 ? 26.715 38.259 32.803 1.00 48.71 ? 84 A23 A O1C 1 -HETATM 1763 O O2C . A23 A 1 86 ? 27.554 39.643 34.938 1.00 54.42 ? 84 A23 A O2C 1 -HETATM 1764 P P . A23 A 1 86 ? 27.092 33.639 39.891 1.00 67.28 ? 84 A23 A P 1 -HETATM 1765 O OP1 . A23 A 1 86 ? 25.681 33.694 40.258 1.00 59.76 ? 84 A23 A OP1 1 -HETATM 1766 O OP2 . A23 A 1 86 ? 27.884 34.396 41.073 1.00 74.39 ? 84 A23 A OP2 1 -HETATM 1767 O "O5'" . A23 A 1 86 ? 27.508 34.484 38.578 1.00 62.82 ? 84 A23 A "O5'" 1 -HETATM 1768 C "C5'" . A23 A 1 86 ? 26.603 34.668 37.527 1.00 55.54 ? 84 A23 A "C5'" 1 -HETATM 1769 C "C4'" . A23 A 1 86 ? 27.340 34.970 36.230 1.00 53.80 ? 84 A23 A "C4'" 1 -HETATM 1770 O "O4'" . A23 A 1 86 ? 26.490 34.335 35.209 1.00 52.76 ? 84 A23 A "O4'" 1 -HETATM 1771 C "C3'" . A23 A 1 86 ? 27.248 36.480 35.936 1.00 53.58 ? 84 A23 A "C3'" 1 -HETATM 1772 O "O3'" . A23 A 1 86 ? 27.869 36.930 34.685 1.00 51.48 ? 84 A23 A "O3'" 1 -HETATM 1773 C "C2'" . A23 A 1 86 ? 25.752 36.512 35.728 1.00 51.36 ? 84 A23 A "C2'" 1 -HETATM 1774 O "O2'" . A23 A 1 86 ? 25.510 37.829 35.086 1.00 55.96 ? 84 A23 A "O2'" 1 -HETATM 1775 C "C1'" . A23 A 1 86 ? 25.398 35.219 34.888 1.00 49.50 ? 84 A23 A "C1'" 1 -HETATM 1776 N N9 . A23 A 1 86 ? 23.972 34.787 35.277 1.00 41.83 ? 84 A23 A N9 1 -HETATM 1777 C C8 . A23 A 1 86 ? 23.599 34.306 36.460 1.00 47.22 ? 84 A23 A C8 1 -HETATM 1778 N N7 . A23 A 1 86 ? 22.272 34.106 36.508 1.00 42.50 ? 84 A23 A N7 1 -HETATM 1779 C C5 . A23 A 1 86 ? 21.795 34.478 35.323 1.00 38.21 ? 84 A23 A C5 1 -HETATM 1780 C C6 . A23 A 1 86 ? 20.556 34.468 34.826 1.00 36.20 ? 84 A23 A C6 1 -HETATM 1781 N N6 . A23 A 1 86 ? 19.603 34.034 35.617 1.00 31.72 ? 84 A23 A N6 1 -HETATM 1782 N N1 . A23 A 1 86 ? 20.286 34.853 33.591 1.00 35.10 ? 84 A23 A N1 1 -HETATM 1783 C C2 . A23 A 1 86 ? 21.341 35.297 32.798 1.00 29.78 ? 84 A23 A C2 1 -HETATM 1784 N N3 . A23 A 1 86 ? 22.603 35.295 33.340 1.00 36.65 ? 84 A23 A N3 1 -HETATM 1785 C C4 . A23 A 1 86 ? 22.821 34.897 34.582 1.00 37.43 ? 84 A23 A C4 1 -HETATM 1786 MG MG . MG B 2 . ? 20.008 43.218 31.616 1.00 31.94 ? 101 MG A MG 1 -HETATM 1787 MG MG . MG C 2 . ? 20.217 63.309 13.783 1.00 54.98 ? 102 MG A MG 1 -HETATM 1788 IR IR . IRI D 3 . ? 3.863 64.269 23.377 0.49 37.14 ? 103 IRI A IR 1 -HETATM 1789 N N1 . IRI D 3 . ? 4.183 62.366 24.495 0.49 29.79 ? 103 IRI A N1 1 -HETATM 1790 N N2 . IRI D 3 . ? 4.245 65.330 25.309 0.49 27.33 ? 103 IRI A N2 1 -HETATM 1791 N N3 . IRI D 3 . ? 3.498 66.203 22.312 0.49 37.14 ? 103 IRI A N3 1 -HETATM 1792 N N4 . IRI D 3 . ? 3.574 63.142 21.453 0.49 42.52 ? 103 IRI A N4 1 -HETATM 1793 N N5 . IRI D 3 . ? 1.694 64.087 23.865 0.49 32.33 ? 103 IRI A N5 1 -HETATM 1794 N N6 . IRI D 3 . ? 6.037 64.460 22.889 0.49 30.38 ? 103 IRI A N6 1 -HETATM 1795 IR IR . IRI E 3 . ? 44.430 68.720 -3.169 0.25 92.05 ? 104 IRI A IR 1 -HETATM 1796 N N1 . IRI E 3 . ? 43.130 68.345 -4.967 0.25 73.81 ? 104 IRI A N1 1 -HETATM 1797 N N2 . IRI E 3 . ? 44.740 66.504 -2.957 0.25 85.02 ? 104 IRI A N2 1 -HETATM 1798 N N3 . IRI E 3 . ? 45.721 69.048 -1.356 0.25 74.36 ? 104 IRI A N3 1 -HETATM 1799 N N4 . IRI E 3 . ? 44.117 70.939 -3.370 0.25 67.64 ? 104 IRI A N4 1 -HETATM 1800 N N5 . IRI E 3 . ? 42.616 68.606 -1.839 0.25 74.84 ? 104 IRI A N5 1 -HETATM 1801 N N6 . IRI E 3 . ? 46.245 68.860 -4.491 0.25 78.60 ? 104 IRI A N6 1 -HETATM 1802 IR IR . IRI F 3 . ? 11.263 57.830 28.604 0.25 65.45 ? 105 IRI A IR 1 -HETATM 1803 N N1 . IRI F 3 . ? 10.801 55.670 29.002 0.25 33.59 ? 105 IRI A N1 1 -HETATM 1804 N N2 . IRI F 3 . ? 11.363 58.241 30.812 0.25 39.25 ? 105 IRI A N2 1 -HETATM 1805 N N3 . IRI F 3 . ? 11.705 59.965 28.146 0.25 33.89 ? 105 IRI A N3 1 -HETATM 1806 N N4 . IRI F 3 . ? 11.188 57.416 26.397 0.25 27.04 ? 105 IRI A N4 1 -HETATM 1807 N N5 . IRI F 3 . ? 9.040 58.225 28.617 0.25 32.34 ? 105 IRI A N5 1 -HETATM 1808 N N6 . IRI F 3 . ? 13.467 57.359 28.558 0.25 30.61 ? 105 IRI A N6 1 -HETATM 1809 IR IR . IRI G 3 . ? 27.595 41.456 30.220 0.35 47.48 ? 106 IRI A IR 1 -HETATM 1810 N N1 . IRI G 3 . ? 27.804 39.218 30.168 0.35 40.96 ? 106 IRI A N1 1 -HETATM 1811 N N2 . IRI G 3 . ? 28.169 41.444 32.388 0.35 43.12 ? 106 IRI A N2 1 -HETATM 1812 N N3 . IRI G 3 . ? 27.396 43.695 30.326 0.35 39.36 ? 106 IRI A N3 1 -HETATM 1813 N N4 . IRI G 3 . ? 27.034 41.490 28.047 0.35 40.78 ? 106 IRI A N4 1 -HETATM 1814 N N5 . IRI G 3 . ? 25.421 41.258 30.764 0.35 40.58 ? 106 IRI A N5 1 -HETATM 1815 N N6 . IRI G 3 . ? 29.753 41.681 29.652 0.35 38.70 ? 106 IRI A N6 1 -HETATM 1816 IR IR . IRI H 3 . ? 8.522 41.544 28.984 0.41 93.11 ? 107 IRI A IR 1 -HETATM 1817 N N1 . IRI H 3 . ? 6.509 40.989 28.139 0.41 50.83 ? 107 IRI A N1 1 -HETATM 1818 N N2 . IRI H 3 . ? 8.477 39.571 30.065 0.41 56.38 ? 107 IRI A N2 1 -HETATM 1819 N N3 . IRI H 3 . ? 10.550 42.002 29.854 0.41 51.37 ? 107 IRI A N3 1 -HETATM 1820 N N4 . IRI H 3 . ? 8.479 43.581 28.080 0.41 25.06 ? 107 IRI A N4 1 -HETATM 1821 N N5 . IRI H 3 . ? 7.544 42.569 30.737 0.41 52.27 ? 107 IRI A N5 1 -HETATM 1822 N N6 . IRI H 3 . ? 9.508 40.579 27.210 0.41 46.18 ? 107 IRI A N6 1 -HETATM 1823 IR IR . IRI I 3 . ? -4.688 70.360 26.517 0.28 75.68 ? 108 IRI A IR 1 -HETATM 1824 N N1 . IRI I 3 . ? -6.062 68.597 26.808 0.28 53.50 ? 108 IRI A N1 1 -HETATM 1825 N N2 . IRI I 3 . ? -3.604 69.225 24.903 0.28 47.40 ? 108 IRI A N2 1 -HETATM 1826 N N3 . IRI I 3 . ? -3.284 72.087 26.215 0.28 35.17 ? 108 IRI A N3 1 -HETATM 1827 N N4 . IRI I 3 . ? -5.743 71.497 28.147 0.28 48.85 ? 108 IRI A N4 1 -HETATM 1828 N N5 . IRI I 3 . ? -3.312 69.450 28.056 0.28 38.51 ? 108 IRI A N5 1 -HETATM 1829 N N6 . IRI I 3 . ? -6.035 71.276 24.972 0.28 53.58 ? 108 IRI A N6 1 -HETATM 1830 IR IR . IRI J 3 . ? 28.273 71.397 13.856 0.18 54.47 ? 109 IRI A IR 1 -HETATM 1831 N N1 . IRI J 3 . ? 28.877 69.292 14.390 0.18 40.13 ? 109 IRI A N1 1 -HETATM 1832 N N2 . IRI J 3 . ? 30.099 72.139 14.946 0.18 42.04 ? 109 IRI A N2 1 -HETATM 1833 N N3 . IRI J 3 . ? 27.633 73.493 13.343 0.18 46.43 ? 109 IRI A N3 1 -HETATM 1834 N N4 . IRI J 3 . ? 26.451 70.610 12.795 0.18 45.60 ? 109 IRI A N4 1 -HETATM 1835 N N5 . IRI J 3 . ? 27.127 71.487 15.792 0.18 38.58 ? 109 IRI A N5 1 -HETATM 1836 N N6 . IRI J 3 . ? 29.460 71.257 11.946 0.18 43.91 ? 109 IRI A N6 1 -HETATM 1837 IR IR . IRI K 3 . ? 15.346 43.920 17.425 0.25 60.51 ? 110 IRI A IR 1 -HETATM 1838 N N1 . IRI K 3 . ? 13.839 42.596 18.439 0.25 48.58 ? 110 IRI A N1 1 -HETATM 1839 N N2 . IRI K 3 . ? 16.826 43.519 19.068 0.25 46.12 ? 110 IRI A N2 1 -HETATM 1840 N N3 . IRI K 3 . ? 16.868 45.223 16.399 0.25 52.60 ? 110 IRI A N3 1 -HETATM 1841 N N4 . IRI K 3 . ? 13.860 44.354 15.795 0.25 49.12 ? 110 IRI A N4 1 -HETATM 1842 N N5 . IRI K 3 . ? 14.574 45.711 18.558 0.25 36.18 ? 110 IRI A N5 1 -HETATM 1843 N N6 . IRI K 3 . ? 16.107 42.133 16.284 0.25 51.72 ? 110 IRI A N6 1 -HETATM 1844 IR IR . IRI L 3 . ? 1.938 51.888 22.219 0.22 43.07 ? 111 IRI A IR 1 -HETATM 1845 N N1 . IRI L 3 . ? 3.717 50.805 23.059 0.22 34.38 ? 111 IRI A N1 1 -HETATM 1846 N N2 . IRI L 3 . ? 2.726 53.794 23.076 0.22 36.60 ? 111 IRI A N2 1 -HETATM 1847 N N3 . IRI L 3 . ? 0.165 52.995 21.370 0.22 38.22 ? 111 IRI A N3 1 -HETATM 1848 N N4 . IRI L 3 . ? 1.172 49.981 21.302 0.22 38.05 ? 111 IRI A N4 1 -HETATM 1849 N N5 . IRI L 3 . ? 0.768 51.456 24.091 0.22 42.44 ? 111 IRI A N5 1 -HETATM 1850 N N6 . IRI L 3 . ? 3.079 52.327 20.329 0.22 36.93 ? 111 IRI A N6 1 -HETATM 1851 IR IR . IRI M 3 . ? 37.743 59.171 -2.826 0.37 108.14 ? 112 IRI A IR 1 -HETATM 1852 N N1 . IRI M 3 . ? 36.872 57.414 -3.930 0.37 84.62 ? 112 IRI A N1 1 -HETATM 1853 N N2 . IRI M 3 . ? 38.322 57.808 -1.129 0.37 97.66 ? 112 IRI A N2 1 -HETATM 1854 N N3 . IRI M 3 . ? 38.607 60.927 -1.719 0.37 94.07 ? 112 IRI A N3 1 -HETATM 1855 N N4 . IRI M 3 . ? 37.168 60.524 -4.532 0.37 81.47 ? 112 IRI A N4 1 -HETATM 1856 N N5 . IRI M 3 . ? 35.740 59.531 -1.861 0.37 91.05 ? 112 IRI A N5 1 -HETATM 1857 N N6 . IRI M 3 . ? 39.736 58.785 -3.797 0.37 90.33 ? 112 IRI A N6 1 -HETATM 1858 IR IR . IRI N 3 . ? 3.869 76.033 12.395 0.37 65.41 ? 113 IRI A IR 1 -HETATM 1859 N N1 . IRI N 3 . ? 1.921 75.009 12.841 0.37 56.62 ? 113 IRI A N1 1 -HETATM 1860 N N2 . IRI N 3 . ? 4.338 75.995 14.595 0.37 51.33 ? 113 IRI A N2 1 -HETATM 1861 N N3 . IRI N 3 . ? 5.805 77.092 11.972 0.37 54.80 ? 113 IRI A N3 1 -HETATM 1862 N N4 . IRI N 3 . ? 3.377 76.074 10.200 0.37 64.47 ? 113 IRI A N4 1 -HETATM 1863 N N5 . IRI N 3 . ? 2.849 78.024 12.637 0.37 58.88 ? 113 IRI A N5 1 -HETATM 1864 N N6 . IRI N 3 . ? 4.905 74.048 12.172 0.37 59.67 ? 113 IRI A N6 1 -HETATM 1865 IR IR . IRI O 3 . ? 19.037 68.309 10.603 0.35 58.13 ? 114 IRI A IR 1 -HETATM 1866 N N1 . IRI O 3 . ? 18.176 66.778 9.203 0.35 47.98 ? 114 IRI A N1 1 -HETATM 1867 N N2 . IRI O 3 . ? 18.803 66.862 12.313 0.35 43.41 ? 114 IRI A N2 1 -HETATM 1868 N N3 . IRI O 3 . ? 20.009 69.825 11.913 0.35 20.63 ? 114 IRI A N3 1 -HETATM 1869 N N4 . IRI O 3 . ? 19.186 69.758 8.887 0.35 47.06 ? 114 IRI A N4 1 -HETATM 1870 N N5 . IRI O 3 . ? 16.972 69.103 10.986 0.35 37.98 ? 114 IRI A N5 1 -HETATM 1871 N N6 . IRI O 3 . ? 21.118 67.569 10.213 0.35 43.49 ? 114 IRI A N6 1 -HETATM 1872 N N1 . SPM P 4 . ? 34.033 44.898 39.187 0.28 34.89 ? 115 SPM A N1 1 -HETATM 1873 C C2 . SPM P 4 . ? 32.695 44.339 39.293 0.28 40.73 ? 115 SPM A C2 1 -HETATM 1874 C C3 . SPM P 4 . ? 31.676 45.446 39.542 0.28 39.38 ? 115 SPM A C3 1 -HETATM 1875 C C4 . SPM P 4 . ? 31.517 46.334 38.313 0.28 38.55 ? 115 SPM A C4 1 -HETATM 1876 N N5 . SPM P 4 . ? 31.431 47.753 38.645 0.28 39.31 ? 115 SPM A N5 1 -HETATM 1877 C C6 . SPM P 4 . ? 30.728 48.677 37.771 0.28 36.33 ? 115 SPM A C6 1 -HETATM 1878 C C7 . SPM P 4 . ? 31.497 49.973 37.539 0.28 34.98 ? 115 SPM A C7 1 -HETATM 1879 C C8 . SPM P 4 . ? 30.551 51.165 37.632 0.28 33.85 ? 115 SPM A C8 1 -HETATM 1880 C C9 . SPM P 4 . ? 30.109 51.362 39.078 0.28 33.72 ? 115 SPM A C9 1 -HETATM 1881 N N10 . SPM P 4 . ? 28.666 51.279 39.224 0.28 36.95 ? 115 SPM A N10 1 -HETATM 1882 C C11 . SPM P 4 . ? 28.018 51.965 40.334 0.28 38.44 ? 115 SPM A C11 1 -HETATM 1883 C C12 . SPM P 4 . ? 26.493 52.000 40.260 0.28 36.64 ? 115 SPM A C12 1 -HETATM 1884 C C13 . SPM P 4 . ? 25.910 52.727 41.473 0.28 37.21 ? 115 SPM A C13 1 -HETATM 1885 N N14 . SPM P 4 . ? 26.225 54.144 41.409 0.28 38.99 ? 115 SPM A N14 1 -HETATM 1886 O O . HOH Q 5 . ? 11.009 82.491 22.771 0.95 33.66 ? 201 HOH A O 1 -HETATM 1887 O O . HOH Q 5 . ? 21.322 75.027 25.595 1.00 37.40 ? 202 HOH A O 1 -HETATM 1888 O O . HOH Q 5 . ? -3.334 74.048 28.015 0.70 27.45 ? 203 HOH A O 1 -HETATM 1889 O O . HOH Q 5 . ? 25.985 71.199 26.199 1.00 28.39 ? 204 HOH A O 1 -HETATM 1890 O O . HOH Q 5 . ? 22.756 31.091 45.638 1.00 69.91 ? 205 HOH A O 1 -HETATM 1891 O O . HOH Q 5 . ? 27.768 72.471 23.197 0.91 44.97 ? 206 HOH A O 1 -HETATM 1892 O O . HOH Q 5 . ? 7.918 82.074 29.215 1.00 47.67 ? 207 HOH A O 1 -HETATM 1893 O O . HOH Q 5 . ? -4.926 72.938 36.813 0.61 35.56 ? 208 HOH A O 1 -HETATM 1894 O O . HOH Q 5 . ? 0.803 79.068 21.824 1.00 35.38 ? 209 HOH A O 1 -HETATM 1895 O O . HOH Q 5 . ? 12.816 79.213 26.458 0.36 11.74 ? 210 HOH A O 1 -HETATM 1896 O O . HOH Q 5 . ? 4.053 79.669 31.780 0.72 18.10 ? 211 HOH A O 1 -HETATM 1897 O O . HOH Q 5 . ? -4.498 76.707 33.423 0.87 37.12 ? 212 HOH A O 1 -HETATM 1898 O O . HOH Q 5 . ? 14.953 30.666 30.886 1.00 38.95 ? 213 HOH A O 1 -HETATM 1899 O O . HOH Q 5 . ? 10.389 81.024 28.078 1.00 45.28 ? 214 HOH A O 1 -HETATM 1900 O O . HOH Q 5 . ? 16.629 33.732 35.198 0.45 21.99 ? 215 HOH A O 1 -HETATM 1901 O O . HOH Q 5 . ? 3.560 73.087 32.319 0.98 35.12 ? 216 HOH A O 1 -HETATM 1902 O O . HOH Q 5 . ? 0.775 53.698 27.977 1.00 39.53 ? 217 HOH A O 1 -HETATM 1903 O O . HOH Q 5 . ? 21.878 75.460 30.298 1.00 42.28 ? 218 HOH A O 1 -HETATM 1904 O O . HOH Q 5 . ? -0.000 50.785 32.853 0.40 37.93 ? 219 HOH A O 1 -HETATM 1905 O O . HOH Q 5 . ? 10.639 67.696 12.451 0.52 27.36 ? 220 HOH A O 1 -HETATM 1906 O O . HOH Q 5 . ? 4.463 71.256 14.104 1.00 58.46 ? 221 HOH A O 1 -HETATM 1907 O O . HOH Q 5 . ? 45.776 68.560 -10.593 1.00 56.39 ? 222 HOH A O 1 -HETATM 1908 O O . HOH Q 5 . ? 11.437 78.180 28.559 1.00 44.83 ? 223 HOH A O 1 -HETATM 1909 O O . HOH Q 5 . ? 18.790 41.770 32.360 1.00 36.44 ? 224 HOH A O 1 -HETATM 1910 O O . HOH Q 5 . ? 18.135 63.123 12.952 1.00 34.41 ? 225 HOH A O 1 -HETATM 1911 O O . HOH Q 5 . ? 18.798 43.243 29.864 1.00 32.25 ? 226 HOH A O 1 -HETATM 1912 O O . HOH Q 5 . ? 21.004 43.223 33.374 1.00 31.42 ? 227 HOH A O 1 -HETATM 1913 O O . HOH Q 5 . ? 20.084 60.982 13.320 1.00 52.24 ? 228 HOH A O 1 -HETATM 1914 O O . HOH Q 5 . ? 21.442 44.699 30.526 1.00 32.17 ? 229 HOH A O 1 -HETATM 1915 O O . HOH Q 5 . ? 14.202 71.412 29.310 1.00 26.84 ? 230 HOH A O 1 -HETATM 1916 O O . HOH Q 5 . ? 9.724 71.970 31.809 0.85 24.79 ? 231 HOH A O 1 -HETATM 1917 O O . HOH Q 5 . ? 15.327 75.713 21.890 1.00 31.95 ? 232 HOH A O 1 -HETATM 1918 O O . HOH Q 5 . ? 6.715 76.259 23.352 0.79 21.85 ? 233 HOH A O 1 -HETATM 1919 O O . HOH Q 5 . ? 14.888 49.390 35.600 1.00 42.52 ? 234 HOH A O 1 -HETATM 1920 O O . HOH Q 5 . ? 11.297 59.738 21.493 1.00 29.40 ? 235 HOH A O 1 -HETATM 1921 O O . HOH Q 5 . ? 18.910 44.759 32.533 0.64 19.99 ? 236 HOH A O 1 -HETATM 1922 O O . HOH Q 5 . ? 21.409 41.795 30.699 0.59 22.15 ? 237 HOH A O 1 -HETATM 1923 O O . HOH Q 5 . ? 13.675 41.737 25.067 0.65 36.27 ? 238 HOH A O 1 -HETATM 1924 O O . HOH Q 5 . ? 1.323 64.856 33.794 1.00 45.86 ? 239 HOH A O 1 -HETATM 1925 O O . HOH Q 5 . ? 21.871 39.334 31.683 0.78 27.52 ? 240 HOH A O 1 -HETATM 1926 O O . HOH Q 5 . ? 15.598 47.988 32.772 0.94 31.86 ? 241 HOH A O 1 -HETATM 1927 O O . HOH Q 5 . ? 14.381 46.245 34.891 1.00 41.39 ? 242 HOH A O 1 -HETATM 1928 O O . HOH Q 5 . ? 9.383 63.998 28.114 0.77 18.74 ? 243 HOH A O 1 -HETATM 1929 O O . HOH Q 5 . ? 22.146 62.546 14.234 1.00 51.44 ? 244 HOH A O 1 -HETATM 1930 O O . HOH Q 5 . ? 3.221 66.519 35.191 1.00 40.38 ? 245 HOH A O 1 -HETATM 1931 O O . HOH Q 5 . ? 6.657 74.130 33.447 0.97 42.70 ? 246 HOH A O 1 -HETATM 1932 O O . HOH Q 5 . ? 9.197 59.245 19.733 0.82 22.76 ? 247 HOH A O 1 -HETATM 1933 O O . HOH Q 5 . ? 9.072 61.172 29.383 1.00 35.32 ? 248 HOH A O 1 -HETATM 1934 O O . HOH Q 5 . ? 9.104 54.286 30.656 0.62 24.95 ? 249 HOH A O 1 -HETATM 1935 O O . HOH Q 5 . ? 9.908 61.499 32.136 1.00 35.89 ? 250 HOH A O 1 -HETATM 1936 O O . HOH Q 5 . ? 7.961 64.186 18.233 1.00 41.67 ? 251 HOH A O 1 -HETATM 1937 O O . HOH Q 5 . ? 19.035 62.540 15.521 0.69 39.18 ? 252 HOH A O 1 -HETATM 1938 O O . HOH Q 5 . ? 16.259 45.630 31.550 1.00 30.42 ? 253 HOH A O 1 -HETATM 1939 O O . HOH Q 5 . ? 24.404 66.395 12.931 1.00 37.38 ? 254 HOH A O 1 -HETATM 1940 O O . HOH Q 5 . ? 10.196 59.681 24.245 1.00 30.14 ? 255 HOH A O 1 -HETATM 1941 O O . HOH Q 5 . ? 16.070 69.983 30.778 0.70 28.19 ? 256 HOH A O 1 -HETATM 1942 O O . HOH Q 5 . ? 24.364 44.343 32.787 1.00 39.17 ? 257 HOH A O 1 -HETATM 1943 O O . HOH Q 5 . ? 1.551 64.280 20.679 0.84 42.83 ? 258 HOH A O 1 -HETATM 1944 O O . HOH Q 5 . ? 9.500 71.886 19.929 0.78 38.79 ? 259 HOH A O 1 -HETATM 1945 O O . HOH Q 5 . ? 12.709 74.102 19.264 0.47 18.58 ? 260 HOH A O 1 -HETATM 1946 O O . HOH Q 5 . ? 5.133 69.165 33.966 0.68 33.05 ? 261 HOH A O 1 -HETATM 1947 O O . HOH Q 5 . ? 8.013 56.686 31.625 1.00 46.73 ? 262 HOH A O 1 -HETATM 1948 O O . HOH Q 5 . ? 15.669 43.303 33.476 0.81 32.44 ? 263 HOH A O 1 -HETATM 1949 O O . HOH Q 5 . ? 10.838 67.863 37.010 1.00 49.62 ? 264 HOH A O 1 -HETATM 1950 O O . HOH Q 5 . ? 22.583 41.864 28.066 0.61 25.21 ? 265 HOH A O 1 -HETATM 1951 O O . HOH Q 5 . ? 20.026 53.994 19.868 1.00 45.81 ? 266 HOH A O 1 -HETATM 1952 O O . HOH Q 5 . ? 1.756 56.356 37.167 1.00 48.73 ? 267 HOH A O 1 -HETATM 1953 O O . HOH Q 5 . ? -4.171 71.754 30.737 0.80 33.47 ? 268 HOH A O 1 -HETATM 1954 O O . HOH Q 5 . ? 24.096 44.201 30.436 0.72 37.78 ? 269 HOH A O 1 -HETATM 1955 O O . HOH Q 5 . ? 11.643 62.845 23.346 0.69 32.38 ? 270 HOH A O 1 -HETATM 1956 O O . HOH Q 5 . ? 17.102 74.961 20.379 0.68 35.04 ? 271 HOH A O 1 -HETATM 1957 O O . HOH Q 5 . ? -1.120 63.866 23.977 0.82 47.88 ? 272 HOH A O 1 -HETATM 1958 O O . HOH Q 5 . ? 19.794 65.298 14.464 0.69 47.97 ? 273 HOH A O 1 -HETATM 1959 O O . HOH Q 5 . ? 23.988 36.396 31.192 1.00 34.52 ? 274 HOH A O 1 -HETATM 1960 O O . HOH Q 5 . ? 4.321 62.186 19.500 0.71 36.86 ? 275 HOH A O 1 -HETATM 1961 O O . HOH Q 5 . ? 21.024 44.418 28.073 0.37 14.45 ? 276 HOH A O 1 -HETATM 1962 O O . HOH Q 5 . ? 24.287 50.852 4.401 1.00 59.75 ? 277 HOH A O 1 -HETATM 1963 O O . HOH Q 5 . ? 8.114 74.213 22.412 0.40 19.05 ? 278 HOH A O 1 -HETATM 1964 O O . HOH Q 5 . ? -1.441 71.972 22.931 1.00 46.16 ? 279 HOH A O 1 -HETATM 1965 O O . HOH Q 5 . ? 0.319 71.497 18.889 0.91 44.13 ? 280 HOH A O 1 -HETATM 1966 O O . HOH Q 5 . ? 11.492 57.514 13.175 0.54 26.95 ? 281 HOH A O 1 -HETATM 1967 O O . HOH Q 5 . ? 30.379 68.534 12.931 0.74 44.60 ? 282 HOH A O 1 -HETATM 1968 O O . HOH Q 5 . ? 3.873 69.954 19.025 0.97 46.27 ? 283 HOH A O 1 -HETATM 1969 O O . HOH Q 5 . ? 1.465 61.409 22.099 0.57 34.20 ? 284 HOH A O 1 -HETATM 1970 O O . HOH Q 5 . ? 3.688 71.320 34.062 0.68 34.72 ? 285 HOH A O 1 -HETATM 1971 O O . HOH Q 5 . ? 7.058 63.883 25.184 0.65 25.56 ? 286 HOH A O 1 -HETATM 1972 O O . HOH Q 5 . ? 1.253 65.116 25.648 0.84 37.91 ? 287 HOH A O 1 -HETATM 1973 O O . HOH Q 5 . ? 14.341 61.654 22.004 0.92 35.37 ? 288 HOH A O 1 -HETATM 1974 O O . HOH Q 5 . ? 9.407 74.051 18.810 0.65 30.62 ? 289 HOH A O 1 -HETATM 1975 O O . HOH Q 5 . ? 9.420 57.901 32.771 0.52 35.70 ? 290 HOH A O 1 -HETATM 1976 O O . HOH Q 5 . ? 13.666 59.415 26.091 0.93 39.68 ? 291 HOH A O 1 -HETATM 1977 O O . HOH Q 5 . ? 13.913 54.878 12.758 0.70 36.94 ? 292 HOH A O 1 -HETATM 1978 O O . HOH Q 5 . ? 16.389 66.785 18.454 0.92 35.45 ? 293 HOH A O 1 -HETATM 1979 O O . HOH Q 5 . ? 19.578 65.022 25.169 0.84 30.34 ? 294 HOH A O 1 -HETATM 1980 O O . HOH Q 5 . ? 16.927 66.871 26.826 0.92 34.41 ? 295 HOH A O 1 -HETATM 1981 O O . HOH Q 5 . ? 19.793 48.217 17.971 1.00 58.11 ? 296 HOH A O 1 -HETATM 1982 O O . HOH Q 5 . ? 17.108 63.959 16.335 0.86 34.26 ? 297 HOH A O 1 -HETATM 1983 O O . HOH Q 5 . ? 20.536 65.427 21.297 1.00 47.78 ? 298 HOH A O 1 -HETATM 1984 O O . HOH Q 5 . ? 11.645 64.437 29.943 0.88 32.49 ? 299 HOH A O 1 -HETATM 1985 O O . HOH Q 5 . ? 21.514 65.084 27.246 0.96 41.94 ? 300 HOH A O 1 -HETATM 1986 O O . HOH Q 5 . ? 17.778 67.015 15.816 0.96 47.14 ? 301 HOH A O 1 -HETATM 1987 O O . HOH Q 5 . ? 12.334 51.623 31.129 0.65 29.60 ? 302 HOH A O 1 -HETATM 1988 O O . HOH Q 5 . ? 26.062 73.164 15.094 0.50 43.10 ? 303 HOH A O 1 -HETATM 1989 O O . HOH Q 5 . ? 23.042 67.778 17.310 0.81 38.60 ? 304 HOH A O 1 -HETATM 1990 O O . HOH Q 5 . ? 21.878 64.221 22.933 0.71 25.46 ? 305 HOH A O 1 -HETATM 1991 O O . HOH Q 5 . ? 13.729 54.143 32.525 1.00 48.49 ? 306 HOH A O 1 -HETATM 1992 O O . HOH Q 5 . ? 16.672 62.199 23.145 0.82 38.51 ? 307 HOH A O 1 -HETATM 1993 O O . HOH Q 5 . ? 8.160 55.933 16.801 0.69 34.12 ? 308 HOH A O 1 -HETATM 1994 O O . HOH Q 5 . ? 24.446 39.598 32.405 1.00 54.19 ? 309 HOH A O 1 -HETATM 1995 O O . HOH Q 5 . ? 12.207 54.948 30.054 0.90 41.39 ? 310 HOH A O 1 -HETATM 1996 O O . HOH Q 5 . ? 42.608 70.335 -5.723 1.00 66.09 ? 311 HOH A O 1 -HETATM 1997 O O . HOH Q 5 . ? 33.669 69.176 11.404 0.85 49.84 ? 312 HOH A O 1 -HETATM 1998 O O . HOH Q 5 . ? 11.339 73.615 16.239 1.00 44.28 ? 313 HOH A O 1 -HETATM 1999 O O . HOH Q 5 . ? 47.378 79.322 0.799 1.00 69.63 ? 314 HOH A O 1 -HETATM 2000 O O . HOH Q 5 . ? 15.623 65.077 14.368 0.70 45.38 ? 315 HOH A O 1 -HETATM 2001 O O . HOH Q 5 . ? 35.918 67.041 9.309 1.00 46.63 ? 316 HOH A O 1 -HETATM 2002 O O . HOH Q 5 . ? 42.445 66.279 4.916 1.00 51.79 ? 317 HOH A O 1 -HETATM 2003 O O . HOH Q 5 . ? 39.447 66.237 3.681 1.00 57.25 ? 318 HOH A O 1 -HETATM 2004 O O . HOH Q 5 . ? 41.286 71.278 -3.086 0.87 49.48 ? 319 HOH A O 1 -HETATM 2005 O O . HOH Q 5 . ? 31.210 72.770 8.839 1.00 50.53 ? 320 HOH A O 1 -HETATM 2006 O O . HOH Q 5 . ? 0.077 68.160 24.527 1.00 50.42 ? 321 HOH A O 1 -HETATM 2007 O O . HOH Q 5 . ? 32.887 70.607 9.279 0.64 39.53 ? 322 HOH A O 1 -HETATM 2008 O O . HOH Q 5 . ? 37.461 66.918 2.253 1.00 53.82 ? 323 HOH A O 1 -HETATM 2009 O O . HOH Q 5 . ? 38.582 68.657 4.284 1.00 63.56 ? 324 HOH A O 1 -HETATM 2010 O O . HOH Q 5 . ? 2.567 67.910 24.277 1.00 53.50 ? 325 HOH A O 1 -HETATM 2011 O O . HOH Q 5 . ? 9.340 54.441 12.642 1.00 49.74 ? 326 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 U 1 -1 ? ? ? A . n -A 1 2 U 2 0 ? ? ? A . n -A 1 3 A 3 1 1 A A A . n -A 1 4 G 4 2 2 G G A . n -A 1 5 C 5 3 3 C C A . n -A 1 6 U 6 4 4 U U A . n -A 1 7 C 7 5 5 C C A . n -A 1 8 G 8 6 6 G G A . n -A 1 9 C 9 7 7 C C A . n -A 1 10 C 10 8 8 C C A . n -A 1 11 A 11 9 9 A A A . n -A 1 12 G 12 10 10 G G A . n -A 1 13 U 13 11 11 U U A . n -A 1 14 U 14 12 12 U U A . n -A 1 15 A 15 13 13 A A A . n -A 1 16 G 16 14 14 G G A . n -A 1 17 C 17 15 15 C C A . n -A 1 18 G 18 16 16 G G A . n -A 1 19 A 19 17 17 A A A . n -A 1 20 G 20 18 18 G G A . n -A 1 21 G 21 19 19 G G A . n -A 1 22 U 22 20 20 U U A . n -A 1 23 C 23 21 21 C C A . n -A 1 24 U 24 22 22 U U A . n -A 1 25 G 25 23 23 G G A . n -A 1 26 U 26 24 24 U U A . n -A 1 27 C 27 25 25 C C A . n -A 1 28 U 28 26 26 U U A . n -A 1 29 C 29 27 27 C C A . n -A 1 30 G 30 28 28 G G A . n -A 1 31 A 31 29 29 A A A . n -A 1 32 C 32 30 30 C C A . n -A 1 33 A 33 31 31 A A A . n -A 1 34 C 34 32 32 C C A . n -A 1 35 G 35 33 33 G G A . n -A 1 36 A 36 34 34 A A A . n -A 1 37 C 37 35 35 C C A . n -A 1 38 A 38 36 36 A A A . n -A 1 39 G 39 37 37 G G A . n -A 1 40 A 40 38 38 A A A . n -A 1 41 U 41 39 39 U U A . n -A 1 42 A 42 40 40 A A A . n -A 1 43 A 43 41 41 A A A . n -A 1 44 U 44 42 42 U U A . n -A 1 45 C 45 43 43 C C A . n -A 1 46 G 46 44 44 G G A . n -A 1 47 G 47 45 45 G G A . n -A 1 48 G 48 46 46 G G A . n -A 1 49 U 49 47 47 U U A . n -A 1 50 G 50 48 48 G G A . n -A 1 51 C 51 49 49 C C A . n -A 1 52 A 52 50 50 A A A . n -A 1 53 A 53 51 51 A A A . n -A 1 54 C 54 52 52 C C A . n -A 1 55 U 55 53 53 U U A . n -A 1 56 C 56 54 54 C C A . n -A 1 57 C 57 55 55 C C A . n -A 1 58 C 58 56 56 C C A . n -A 1 59 G 59 57 57 G G A . n -A 1 60 C 60 58 58 C C A . n -A 1 61 C 61 59 59 C C A . n -A 1 62 C 62 60 60 C C A . n -A 1 63 C 63 61 61 C C A . n -A 1 64 U 64 62 62 U U A . n -A 1 65 C 65 63 63 C C A . n -A 1 66 U 66 64 64 U U A . n -A 1 67 U 67 65 65 U U A . n -A 1 68 C 68 66 66 C C A . n -A 1 69 C 69 67 67 C C A . n -A 1 70 G 70 68 68 G G A . n -A 1 71 A 71 69 69 A A A . n -A 1 72 G 72 70 70 G G A . n -A 1 73 G 73 71 71 G G A . n -A 1 74 G 74 72 72 G G A . n -A 1 75 U 75 73 73 U U A . n -A 1 76 C 76 74 74 C C A . n -A 1 77 A 77 75 75 A A A . n -A 1 78 U 78 76 76 U U A . n -A 1 79 C 79 77 77 C C A . n -A 1 80 G 80 78 78 G G A . n -A 1 81 G 81 79 79 G G A . n -A 1 82 A 82 80 80 A A A . n -A 1 83 A 83 81 81 A A A . n -A 1 84 C 84 82 82 C C A . n -A 1 85 C 85 83 83 C C A . n -A 1 86 A23 86 84 84 A23 A23 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 MG 1 101 1 MG MG A . -C 2 MG 1 102 1 MG MG A . -D 3 IRI 1 103 1 IRI IRI A . -E 3 IRI 1 104 1 IRI IRI A . -F 3 IRI 1 105 1 IRI IRI A . -G 3 IRI 1 106 1 IRI IRI A . -H 3 IRI 1 107 1 IRI IRI A . -I 3 IRI 1 108 1 IRI IRI A . -J 3 IRI 1 109 1 IRI IRI A . -K 3 IRI 1 110 1 IRI IRI A . -L 3 IRI 1 111 1 IRI IRI A . -M 3 IRI 1 112 1 IRI IRI A . -N 3 IRI 1 113 1 IRI IRI A . -O 3 IRI 1 114 1 IRI IRI A . -P 4 SPM 1 115 1 SPM SPM A . -Q 5 HOH 1 201 16 HOH HOH A . -Q 5 HOH 2 202 40 HOH HOH A . -Q 5 HOH 3 203 61 HOH HOH A . -Q 5 HOH 4 204 15 HOH HOH A . -Q 5 HOH 5 205 62 HOH HOH A . -Q 5 HOH 6 206 43 HOH HOH A . -Q 5 HOH 7 207 72 HOH HOH A . -Q 5 HOH 8 208 58 HOH HOH A . -Q 5 HOH 9 209 46 HOH HOH A . -Q 5 HOH 10 210 112 HOH HOH A . -Q 5 HOH 11 211 19 HOH HOH A . -Q 5 HOH 12 212 53 HOH HOH A . -Q 5 HOH 13 213 29 HOH HOH A . -Q 5 HOH 14 214 45 HOH HOH A . -Q 5 HOH 15 215 48 HOH HOH A . -Q 5 HOH 16 216 22 HOH HOH A . -Q 5 HOH 17 217 49 HOH HOH A . -Q 5 HOH 18 218 44 HOH HOH A . -Q 5 HOH 19 219 31 HOH HOH A . -Q 5 HOH 20 220 57 HOH HOH A . -Q 5 HOH 21 221 120 HOH HOH A . -Q 5 HOH 22 222 54 HOH HOH A . -Q 5 HOH 23 223 123 HOH HOH A . -Q 5 HOH 24 224 1 HOH HOH A . -Q 5 HOH 25 225 2 HOH HOH A . -Q 5 HOH 26 226 3 HOH HOH A . -Q 5 HOH 27 227 4 HOH HOH A . -Q 5 HOH 28 228 5 HOH HOH A . -Q 5 HOH 29 229 6 HOH HOH A . -Q 5 HOH 30 230 7 HOH HOH A . -Q 5 HOH 31 231 8 HOH HOH A . -Q 5 HOH 32 232 9 HOH HOH A . -Q 5 HOH 33 233 10 HOH HOH A . -Q 5 HOH 34 234 11 HOH HOH A . -Q 5 HOH 35 235 12 HOH HOH A . -Q 5 HOH 36 236 13 HOH HOH A . -Q 5 HOH 37 237 14 HOH HOH A . -Q 5 HOH 38 238 17 HOH HOH A . -Q 5 HOH 39 239 18 HOH HOH A . -Q 5 HOH 40 240 20 HOH HOH A . -Q 5 HOH 41 241 21 HOH HOH A . -Q 5 HOH 42 242 23 HOH HOH A . -Q 5 HOH 43 243 24 HOH HOH A . -Q 5 HOH 44 244 25 HOH HOH A . -Q 5 HOH 45 245 26 HOH HOH A . -Q 5 HOH 46 246 27 HOH HOH A . -Q 5 HOH 47 247 28 HOH HOH A . -Q 5 HOH 48 248 30 HOH HOH A . -Q 5 HOH 49 249 32 HOH HOH A . -Q 5 HOH 50 250 33 HOH HOH A . -Q 5 HOH 51 251 34 HOH HOH A . -Q 5 HOH 52 252 35 HOH HOH A . -Q 5 HOH 53 253 36 HOH HOH A . -Q 5 HOH 54 254 37 HOH HOH A . -Q 5 HOH 55 255 38 HOH HOH A . -Q 5 HOH 56 256 39 HOH HOH A . -Q 5 HOH 57 257 41 HOH HOH A . -Q 5 HOH 58 258 42 HOH HOH A . -Q 5 HOH 59 259 47 HOH HOH A . -Q 5 HOH 60 260 50 HOH HOH A . -Q 5 HOH 61 261 51 HOH HOH A . -Q 5 HOH 62 262 52 HOH HOH A . -Q 5 HOH 63 263 55 HOH HOH A . -Q 5 HOH 64 264 56 HOH HOH A . -Q 5 HOH 65 265 59 HOH HOH A . -Q 5 HOH 66 266 60 HOH HOH A . -Q 5 HOH 67 267 63 HOH HOH A . -Q 5 HOH 68 268 64 HOH HOH A . -Q 5 HOH 69 269 65 HOH HOH A . -Q 5 HOH 70 270 66 HOH HOH A . -Q 5 HOH 71 271 67 HOH HOH A . -Q 5 HOH 72 272 68 HOH HOH A . -Q 5 HOH 73 273 69 HOH HOH A . -Q 5 HOH 74 274 70 HOH HOH A . -Q 5 HOH 75 275 71 HOH HOH A . -Q 5 HOH 76 276 73 HOH HOH A . -Q 5 HOH 77 277 74 HOH HOH A . -Q 5 HOH 78 278 75 HOH HOH A . -Q 5 HOH 79 279 76 HOH HOH A . -Q 5 HOH 80 280 77 HOH HOH A . -Q 5 HOH 81 281 78 HOH HOH A . -Q 5 HOH 82 282 79 HOH HOH A . -Q 5 HOH 83 283 80 HOH HOH A . -Q 5 HOH 84 284 81 HOH HOH A . -Q 5 HOH 85 285 82 HOH HOH A . -Q 5 HOH 86 286 83 HOH HOH A . -Q 5 HOH 87 287 84 HOH HOH A . -Q 5 HOH 88 288 85 HOH HOH A . -Q 5 HOH 89 289 86 HOH HOH A . -Q 5 HOH 90 290 87 HOH HOH A . -Q 5 HOH 91 291 88 HOH HOH A . -Q 5 HOH 92 292 89 HOH HOH A . -Q 5 HOH 93 293 90 HOH HOH A . -Q 5 HOH 94 294 91 HOH HOH A . -Q 5 HOH 95 295 92 HOH HOH A . -Q 5 HOH 96 296 93 HOH HOH A . -Q 5 HOH 97 297 94 HOH HOH A . -Q 5 HOH 98 298 95 HOH HOH A . -Q 5 HOH 99 299 96 HOH HOH A . -Q 5 HOH 100 300 97 HOH HOH A . -Q 5 HOH 101 301 98 HOH HOH A . -Q 5 HOH 102 302 99 HOH HOH A . -Q 5 HOH 103 303 100 HOH HOH A . -Q 5 HOH 104 304 101 HOH HOH A . -Q 5 HOH 105 305 102 HOH HOH A . -Q 5 HOH 106 306 103 HOH HOH A . -Q 5 HOH 107 307 104 HOH HOH A . -Q 5 HOH 108 308 105 HOH HOH A . -Q 5 HOH 109 309 106 HOH HOH A . -Q 5 HOH 110 310 107 HOH HOH A . -Q 5 HOH 111 311 108 HOH HOH A . -Q 5 HOH 112 312 109 HOH HOH A . -Q 5 HOH 113 313 110 HOH HOH A . -Q 5 HOH 114 314 111 HOH HOH A . -Q 5 HOH 115 315 113 HOH HOH A . -Q 5 HOH 116 316 114 HOH HOH A . -Q 5 HOH 117 317 115 HOH HOH A . -Q 5 HOH 118 318 116 HOH HOH A . -Q 5 HOH 119 319 117 HOH HOH A . -Q 5 HOH 120 320 118 HOH HOH A . -Q 5 HOH 121 321 119 HOH HOH A . -Q 5 HOH 122 322 121 HOH HOH A . -Q 5 HOH 123 323 122 HOH HOH A . -Q 5 HOH 124 324 124 HOH HOH A . -Q 5 HOH 125 325 125 HOH HOH A . -Q 5 HOH 126 326 126 HOH HOH A . -# -_pdbx_struct_mod_residue.id 1 -_pdbx_struct_mod_residue.label_asym_id A -_pdbx_struct_mod_residue.label_comp_id A23 -_pdbx_struct_mod_residue.label_seq_id 86 -_pdbx_struct_mod_residue.auth_asym_id A -_pdbx_struct_mod_residue.auth_comp_id A23 -_pdbx_struct_mod_residue.auth_seq_id 84 -_pdbx_struct_mod_residue.PDB_ins_code ? -_pdbx_struct_mod_residue.parent_comp_id A -_pdbx_struct_mod_residue.details 'modified residue' -# -_pdbx_struct_assembly.id 1 -_pdbx_struct_assembly.details author_and_software_defined_assembly -_pdbx_struct_assembly.method_details PISA -_pdbx_struct_assembly.oligomeric_details 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,E,F,G,H,I,J,K,L,M,N,O,P,Q -# -loop_ -_pdbx_struct_assembly_prop.biol_id -_pdbx_struct_assembly_prop.type -_pdbx_struct_assembly_prop.value -_pdbx_struct_assembly_prop.details -1 'ABSA (A^2)' 4020 ? -1 MORE -40 ? -1 'SSA (A^2)' 14100 ? -# -_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 -# -_pdbx_struct_special_symmetry.id 1 -_pdbx_struct_special_symmetry.PDB_model_num 1 -_pdbx_struct_special_symmetry.auth_asym_id A -_pdbx_struct_special_symmetry.auth_comp_id HOH -_pdbx_struct_special_symmetry.auth_seq_id 219 -_pdbx_struct_special_symmetry.PDB_ins_code ? -_pdbx_struct_special_symmetry.label_asym_id Q -_pdbx_struct_special_symmetry.label_comp_id HOH -_pdbx_struct_special_symmetry.label_seq_id . -# -loop_ -_pdbx_struct_conn_angle.id -_pdbx_struct_conn_angle.ptnr1_label_atom_id -_pdbx_struct_conn_angle.ptnr1_label_alt_id -_pdbx_struct_conn_angle.ptnr1_label_asym_id -_pdbx_struct_conn_angle.ptnr1_label_comp_id -_pdbx_struct_conn_angle.ptnr1_label_seq_id -_pdbx_struct_conn_angle.ptnr1_auth_atom_id -_pdbx_struct_conn_angle.ptnr1_auth_asym_id -_pdbx_struct_conn_angle.ptnr1_auth_comp_id -_pdbx_struct_conn_angle.ptnr1_auth_seq_id -_pdbx_struct_conn_angle.ptnr1_PDB_ins_code -_pdbx_struct_conn_angle.ptnr1_symmetry -_pdbx_struct_conn_angle.ptnr2_label_atom_id -_pdbx_struct_conn_angle.ptnr2_label_alt_id -_pdbx_struct_conn_angle.ptnr2_label_asym_id -_pdbx_struct_conn_angle.ptnr2_label_comp_id -_pdbx_struct_conn_angle.ptnr2_label_seq_id -_pdbx_struct_conn_angle.ptnr2_auth_atom_id -_pdbx_struct_conn_angle.ptnr2_auth_asym_id -_pdbx_struct_conn_angle.ptnr2_auth_comp_id -_pdbx_struct_conn_angle.ptnr2_auth_seq_id -_pdbx_struct_conn_angle.ptnr2_PDB_ins_code -_pdbx_struct_conn_angle.ptnr2_symmetry -_pdbx_struct_conn_angle.ptnr3_label_atom_id -_pdbx_struct_conn_angle.ptnr3_label_alt_id -_pdbx_struct_conn_angle.ptnr3_label_asym_id -_pdbx_struct_conn_angle.ptnr3_label_comp_id -_pdbx_struct_conn_angle.ptnr3_label_seq_id -_pdbx_struct_conn_angle.ptnr3_auth_atom_id -_pdbx_struct_conn_angle.ptnr3_auth_asym_id -_pdbx_struct_conn_angle.ptnr3_auth_comp_id -_pdbx_struct_conn_angle.ptnr3_auth_seq_id -_pdbx_struct_conn_angle.ptnr3_PDB_ins_code -_pdbx_struct_conn_angle.ptnr3_symmetry -_pdbx_struct_conn_angle.value -_pdbx_struct_conn_angle.value_esd -1 OP2 ? A A 42 ? A A 40 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 225 ? 1_555 90.7 ? -2 OP2 ? A A 42 ? A A 40 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 228 ? 1_555 80.8 ? -3 O ? Q HOH . ? A HOH 225 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 228 ? 1_555 78.2 ? -4 OP2 ? A A 42 ? A A 40 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 252 ? 1_555 156.8 ? -5 O ? Q HOH . ? A HOH 225 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 252 ? 1_555 76.7 ? -6 O ? Q HOH . ? A HOH 228 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 252 ? 1_555 77.6 ? -7 OP2 ? A A 42 ? A A 40 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 273 ? 1_555 111.7 ? -8 O ? Q HOH . ? A HOH 225 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 273 ? 1_555 90.7 ? -9 O ? Q HOH . ? A HOH 228 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 273 ? 1_555 163.6 ? -10 O ? Q HOH . ? A HOH 252 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 273 ? 1_555 88.2 ? -11 OP2 ? A A 42 ? A A 40 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 244 ? 1_555 81.3 ? -12 O ? Q HOH . ? A HOH 225 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 244 ? 1_555 152.8 ? -13 O ? Q HOH . ? A HOH 228 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 244 ? 1_555 74.9 ? -14 O ? Q HOH . ? A HOH 252 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 244 ? 1_555 101.0 ? -15 O ? Q HOH . ? A HOH 273 ? 1_555 MG ? C MG . ? A MG 102 ? 1_555 O ? Q HOH . ? A HOH 244 ? 1_555 116.4 ? -16 O ? Q HOH . ? A HOH 224 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 237 ? 1_555 94.2 ? -17 O ? Q HOH . ? A HOH 224 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 226 ? 1_555 88.2 ? -18 O ? Q HOH . ? A HOH 237 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 226 ? 1_555 91.5 ? -19 O ? Q HOH . ? A HOH 224 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 227 ? 1_555 88.8 ? -20 O ? Q HOH . ? A HOH 237 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 227 ? 1_555 92.9 ? -21 O ? Q HOH . ? A HOH 226 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 227 ? 1_555 174.8 ? -22 O ? Q HOH . ? A HOH 224 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 229 ? 1_555 172.6 ? -23 O ? Q HOH . ? A HOH 237 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 229 ? 1_555 79.9 ? -24 O ? Q HOH . ? A HOH 226 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 229 ? 1_555 87.6 ? -25 O ? Q HOH . ? A HOH 227 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 229 ? 1_555 95.9 ? -26 O ? Q HOH . ? A HOH 224 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 236 ? 1_555 92.8 ? -27 O ? Q HOH . ? A HOH 237 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 236 ? 1_555 171.7 ? -28 O ? Q HOH . ? A HOH 226 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 236 ? 1_555 93.1 ? -29 O ? Q HOH . ? A HOH 227 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 236 ? 1_555 82.9 ? -30 O ? Q HOH . ? A HOH 229 ? 1_555 MG ? B MG . ? A MG 101 ? 1_555 O ? Q HOH . ? A HOH 236 ? 1_555 93.4 ? -# -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 2014-06-04 -2 'Structure model' 1 1 2014-06-25 -3 'Structure model' 1 2 2014-07-30 -4 'Structure model' 1 3 2014-10-01 -5 'Structure model' 1 4 2017-09-06 -6 'Structure model' 1 5 2019-11-20 -# -_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' 'Database references' -2 3 'Structure model' 'Database references' -3 4 'Structure model' 'Database references' -4 5 'Structure model' Advisory -5 5 'Structure model' 'Author supporting evidence' -6 5 'Structure model' 'Database references' -7 5 'Structure model' 'Derived calculations' -8 5 'Structure model' Other -9 5 'Structure model' 'Source and taxonomy' -10 6 'Structure model' 'Author supporting evidence' -# -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 5 'Structure model' citation -2 5 'Structure model' pdbx_audit_support -3 5 'Structure model' pdbx_database_status -4 5 'Structure model' pdbx_entity_src_syn -5 5 'Structure model' pdbx_struct_assembly -6 5 'Structure model' pdbx_struct_conn_angle -7 5 'Structure model' pdbx_struct_oper_list -8 5 'Structure model' pdbx_validate_close_contact -9 6 'Structure model' pdbx_audit_support -# -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 5 'Structure model' '_citation.journal_id_CSD' -2 5 'Structure model' '_pdbx_audit_support.funding_organization' -3 5 'Structure model' '_pdbx_database_status.pdb_format_compatible' -4 5 'Structure model' '_pdbx_entity_src_syn.pdbx_alt_source_flag' -5 5 'Structure model' '_pdbx_struct_assembly.oligomeric_details' -6 5 'Structure model' '_pdbx_struct_oper_list.symmetry_operation' -7 6 'Structure model' '_pdbx_audit_support.funding_organization' -# -_software.citation_id ? -_software.classification refinement -_software.compiler_name ? -_software.compiler_version ? -_software.contact_author ? -_software.contact_author_email ? -_software.date ? -_software.description ? -_software.dependencies ? -_software.hardware ? -_software.language ? -_software.location ? -_software.mods ? -_software.name PHENIX -_software.os ? -_software.os_version ? -_software.type ? -_software.version '(phenix.refine: 1.8.4_1496)' -_software.pdbx_ordinal 1 -# -loop_ -_pdbx_validate_close_contact.id -_pdbx_validate_close_contact.PDB_model_num -_pdbx_validate_close_contact.auth_atom_id_1 -_pdbx_validate_close_contact.auth_asym_id_1 -_pdbx_validate_close_contact.auth_comp_id_1 -_pdbx_validate_close_contact.auth_seq_id_1 -_pdbx_validate_close_contact.PDB_ins_code_1 -_pdbx_validate_close_contact.label_alt_id_1 -_pdbx_validate_close_contact.auth_atom_id_2 -_pdbx_validate_close_contact.auth_asym_id_2 -_pdbx_validate_close_contact.auth_comp_id_2 -_pdbx_validate_close_contact.auth_seq_id_2 -_pdbx_validate_close_contact.PDB_ins_code_2 -_pdbx_validate_close_contact.label_alt_id_2 -_pdbx_validate_close_contact.dist -1 1 O6 A G 23 ? ? O A HOH 324 ? ? 2.14 -2 1 O2 A U 26 ? ? N3 A IRI 104 ? ? 2.17 -3 1 N1 A IRI 104 ? ? O A HOH 311 ? ? 2.19 -# -_pdbx_validate_rmsd_bond.id 1 -_pdbx_validate_rmsd_bond.PDB_model_num 1 -_pdbx_validate_rmsd_bond.auth_atom_id_1 N3 -_pdbx_validate_rmsd_bond.auth_asym_id_1 A -_pdbx_validate_rmsd_bond.auth_comp_id_1 A -_pdbx_validate_rmsd_bond.auth_seq_id_1 51 -_pdbx_validate_rmsd_bond.PDB_ins_code_1 ? -_pdbx_validate_rmsd_bond.label_alt_id_1 ? -_pdbx_validate_rmsd_bond.auth_atom_id_2 C4 -_pdbx_validate_rmsd_bond.auth_asym_id_2 A -_pdbx_validate_rmsd_bond.auth_comp_id_2 A -_pdbx_validate_rmsd_bond.auth_seq_id_2 51 -_pdbx_validate_rmsd_bond.PDB_ins_code_2 ? -_pdbx_validate_rmsd_bond.label_alt_id_2 ? -_pdbx_validate_rmsd_bond.bond_value 1.380 -_pdbx_validate_rmsd_bond.bond_target_value 1.344 -_pdbx_validate_rmsd_bond.bond_deviation 0.036 -_pdbx_validate_rmsd_bond.bond_standard_deviation 0.006 -_pdbx_validate_rmsd_bond.linker_flag N +_pdbx_validate_close_contact.id +_pdbx_validate_close_contact.PDB_model_num +_pdbx_validate_close_contact.auth_atom_id_1 +_pdbx_validate_close_contact.auth_asym_id_1 +_pdbx_validate_close_contact.auth_comp_id_1 +_pdbx_validate_close_contact.auth_seq_id_1 +_pdbx_validate_close_contact.PDB_ins_code_1 +_pdbx_validate_close_contact.label_alt_id_1 +_pdbx_validate_close_contact.auth_atom_id_2 +_pdbx_validate_close_contact.auth_asym_id_2 +_pdbx_validate_close_contact.auth_comp_id_2 +_pdbx_validate_close_contact.auth_seq_id_2 +_pdbx_validate_close_contact.PDB_ins_code_2 +_pdbx_validate_close_contact.label_alt_id_2 +_pdbx_validate_close_contact.dist +1 1 O6 A G 23 ? ? O A HOH 324 ? ? 2.14 +2 1 O2 A U 26 ? ? N3 A IRI 104 ? ? 2.17 +3 1 N1 A IRI 104 ? ? O A HOH 311 ? ? 2.19 +# +_pdbx_validate_rmsd_bond.id 1 +_pdbx_validate_rmsd_bond.PDB_model_num 1 +_pdbx_validate_rmsd_bond.auth_atom_id_1 N3 +_pdbx_validate_rmsd_bond.auth_asym_id_1 A +_pdbx_validate_rmsd_bond.auth_comp_id_1 A +_pdbx_validate_rmsd_bond.auth_seq_id_1 51 +_pdbx_validate_rmsd_bond.PDB_ins_code_1 ? +_pdbx_validate_rmsd_bond.label_alt_id_1 ? +_pdbx_validate_rmsd_bond.auth_atom_id_2 C4 +_pdbx_validate_rmsd_bond.auth_asym_id_2 A +_pdbx_validate_rmsd_bond.auth_comp_id_2 A +_pdbx_validate_rmsd_bond.auth_seq_id_2 51 +_pdbx_validate_rmsd_bond.PDB_ins_code_2 ? +_pdbx_validate_rmsd_bond.label_alt_id_2 ? +_pdbx_validate_rmsd_bond.bond_value 1.380 +_pdbx_validate_rmsd_bond.bond_target_value 1.344 +_pdbx_validate_rmsd_bond.bond_deviation 0.036 +_pdbx_validate_rmsd_bond.bond_standard_deviation 0.006 +_pdbx_validate_rmsd_bond.linker_flag N # loop_ _pdbx_validate_rmsd_angle.id @@ -3566,6 +1638,27 @@ _pdbx_validate_planes.label_alt_id ? _pdbx_validate_planes.rmsd 0.049 _pdbx_validate_planes.type 'SIDE CHAIN' # +_pdbx_struct_mod_residue.id 1 +_pdbx_struct_mod_residue.label_asym_id A +_pdbx_struct_mod_residue.label_comp_id A23 +_pdbx_struct_mod_residue.label_seq_id 86 +_pdbx_struct_mod_residue.auth_asym_id A +_pdbx_struct_mod_residue.auth_comp_id A23 +_pdbx_struct_mod_residue.auth_seq_id 84 +_pdbx_struct_mod_residue.PDB_ins_code ? +_pdbx_struct_mod_residue.parent_comp_id A +_pdbx_struct_mod_residue.details 'modified residue' +# +_pdbx_struct_special_symmetry.id 1 +_pdbx_struct_special_symmetry.PDB_model_num 1 +_pdbx_struct_special_symmetry.auth_asym_id A +_pdbx_struct_special_symmetry.auth_comp_id HOH +_pdbx_struct_special_symmetry.auth_seq_id 219 +_pdbx_struct_special_symmetry.PDB_ins_code ? +_pdbx_struct_special_symmetry.label_asym_id Q +_pdbx_struct_special_symmetry.label_comp_id HOH +_pdbx_struct_special_symmetry.label_seq_id . +# loop_ _pdbx_unobs_or_zero_occ_residues.id _pdbx_unobs_or_zero_occ_residues.PDB_model_num @@ -3582,6 +1675,532 @@ _pdbx_unobs_or_zero_occ_residues.label_seq_id 2 1 Y 1 A U 0 ? A U 2 # loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_ordinal +A OP3 O N N 1 +A P P N N 2 +A OP1 O N N 3 +A OP2 O N N 4 +A "O5'" O N N 5 +A "C5'" C N N 6 +A "C4'" C N R 7 +A "O4'" O N N 8 +A "C3'" C N S 9 +A "O3'" O N N 10 +A "C2'" C N R 11 +A "O2'" O N N 12 +A "C1'" C N R 13 +A N9 N Y N 14 +A C8 C Y N 15 +A N7 N Y N 16 +A C5 C Y N 17 +A C6 C Y N 18 +A N6 N N N 19 +A N1 N Y N 20 +A C2 C Y N 21 +A N3 N Y N 22 +A C4 C Y N 23 +A HOP3 H N N 24 +A HOP2 H N N 25 +A "H5'" H N N 26 +A "H5''" H N N 27 +A "H4'" H N N 28 +A "H3'" H N N 29 +A "HO3'" H N N 30 +A "H2'" H N N 31 +A "HO2'" H N N 32 +A "H1'" H N N 33 +A H8 H N N 34 +A H61 H N N 35 +A H62 H N N 36 +A H2 H N N 37 +A23 PC P N S 38 +A23 O1C O N N 39 +A23 O2C O N N 40 +A23 P P N N 41 +A23 OP1 O N N 42 +A23 OP2 O N N 43 +A23 OP3 O N N 44 +A23 "O5'" O N N 45 +A23 "C5'" C N N 46 +A23 "C4'" C N R 47 +A23 "O4'" O N N 48 +A23 "C3'" C N R 49 +A23 "O3'" O N N 50 +A23 "C2'" C N R 51 +A23 "O2'" O N N 52 +A23 "C1'" C N R 53 +A23 N9 N Y N 54 +A23 C8 C Y N 55 +A23 N7 N Y N 56 +A23 C5 C Y N 57 +A23 C6 C Y N 58 +A23 N6 N N N 59 +A23 N1 N Y N 60 +A23 C2 C Y N 61 +A23 N3 N Y N 62 +A23 C4 C Y N 63 +A23 HOC2 H N N 64 +A23 HOP2 H N N 65 +A23 HOP3 H N N 66 +A23 "H5'" H N N 67 +A23 "H5''" H N N 68 +A23 "H4'" H N N 69 +A23 "H3'" H N N 70 +A23 "H2'" H N N 71 +A23 "H1'" H N N 72 +A23 H8 H N N 73 +A23 HN61 H N N 74 +A23 HN62 H N N 75 +A23 H2 H N N 76 +C OP3 O N N 77 +C P P N N 78 +C OP1 O N N 79 +C OP2 O N N 80 +C "O5'" O N N 81 +C "C5'" C N N 82 +C "C4'" C N R 83 +C "O4'" O N N 84 +C "C3'" C N S 85 +C "O3'" O N N 86 +C "C2'" C N R 87 +C "O2'" O N N 88 +C "C1'" C N R 89 +C N1 N N N 90 +C C2 C N N 91 +C O2 O N N 92 +C N3 N N N 93 +C C4 C N N 94 +C N4 N N N 95 +C C5 C N N 96 +C C6 C N N 97 +C HOP3 H N N 98 +C HOP2 H N N 99 +C "H5'" H N N 100 +C "H5''" H N N 101 +C "H4'" H N N 102 +C "H3'" H N N 103 +C "HO3'" H N N 104 +C "H2'" H N N 105 +C "HO2'" H N N 106 +C "H1'" H N N 107 +C H41 H N N 108 +C H42 H N N 109 +C H5 H N N 110 +C H6 H N N 111 +G OP3 O N N 112 +G P P N N 113 +G OP1 O N N 114 +G OP2 O N N 115 +G "O5'" O N N 116 +G "C5'" C N N 117 +G "C4'" C N R 118 +G "O4'" O N N 119 +G "C3'" C N S 120 +G "O3'" O N N 121 +G "C2'" C N R 122 +G "O2'" O N N 123 +G "C1'" C N R 124 +G N9 N Y N 125 +G C8 C Y N 126 +G N7 N Y N 127 +G C5 C Y N 128 +G C6 C N N 129 +G O6 O N N 130 +G N1 N N N 131 +G C2 C N N 132 +G N2 N N N 133 +G N3 N N N 134 +G C4 C Y N 135 +G HOP3 H N N 136 +G HOP2 H N N 137 +G "H5'" H N N 138 +G "H5''" H N N 139 +G "H4'" H N N 140 +G "H3'" H N N 141 +G "HO3'" H N N 142 +G "H2'" H N N 143 +G "HO2'" H N N 144 +G "H1'" H N N 145 +G H8 H N N 146 +G H1 H N N 147 +G H21 H N N 148 +G H22 H N N 149 +HOH O O N N 150 +HOH H1 H N N 151 +HOH H2 H N N 152 +IRI IR IR N N 153 +IRI N1 N N N 154 +IRI N2 N N N 155 +IRI N3 N N N 156 +IRI N4 N N N 157 +IRI N5 N N N 158 +IRI N6 N N N 159 +IRI HN11 H N N 160 +IRI HN12 H N N 161 +IRI HN13 H N N 162 +IRI HN21 H N N 163 +IRI HN22 H N N 164 +IRI HN23 H N N 165 +IRI HN31 H N N 166 +IRI HN32 H N N 167 +IRI HN33 H N N 168 +IRI HN41 H N N 169 +IRI HN42 H N N 170 +IRI HN43 H N N 171 +IRI HN51 H N N 172 +IRI HN52 H N N 173 +IRI HN53 H N N 174 +IRI HN61 H N N 175 +IRI HN62 H N N 176 +IRI HN63 H N N 177 +MG MG MG N N 178 +SPM N1 N N N 179 +SPM C2 C N N 180 +SPM C3 C N N 181 +SPM C4 C N N 182 +SPM N5 N N N 183 +SPM C6 C N N 184 +SPM C7 C N N 185 +SPM C8 C N N 186 +SPM C9 C N N 187 +SPM N10 N N N 188 +SPM C11 C N N 189 +SPM C12 C N N 190 +SPM C13 C N N 191 +SPM N14 N N N 192 +SPM HN11 H N N 193 +SPM HN12 H N N 194 +SPM H21 H N N 195 +SPM H22 H N N 196 +SPM H31 H N N 197 +SPM H32 H N N 198 +SPM H41 H N N 199 +SPM H42 H N N 200 +SPM HN5 H N N 201 +SPM H61 H N N 202 +SPM H62 H N N 203 +SPM H71 H N N 204 +SPM H72 H N N 205 +SPM H81 H N N 206 +SPM H82 H N N 207 +SPM H91 H N N 208 +SPM H92 H N N 209 +SPM HN0 H N N 210 +SPM H111 H N N 211 +SPM H112 H N N 212 +SPM H121 H N N 213 +SPM H122 H N N 214 +SPM H131 H N N 215 +SPM H132 H N N 216 +SPM HN41 H N N 217 +SPM HN42 H N N 218 +U OP3 O N N 219 +U P P N N 220 +U OP1 O N N 221 +U OP2 O N N 222 +U "O5'" O N N 223 +U "C5'" C N N 224 +U "C4'" C N R 225 +U "O4'" O N N 226 +U "C3'" C N S 227 +U "O3'" O N N 228 +U "C2'" C N R 229 +U "O2'" O N N 230 +U "C1'" C N R 231 +U N1 N N N 232 +U C2 C N N 233 +U O2 O N N 234 +U N3 N N N 235 +U C4 C N N 236 +U O4 O N N 237 +U C5 C N N 238 +U C6 C N N 239 +U HOP3 H N N 240 +U HOP2 H N N 241 +U "H5'" H N N 242 +U "H5''" H N N 243 +U "H4'" H N N 244 +U "H3'" H N N 245 +U "HO3'" H N N 246 +U "H2'" H N N 247 +U "HO2'" H N N 248 +U "H1'" H N N 249 +U H3 H N N 250 +U H5 H N N 251 +U H6 H N N 252 +# +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +A OP3 P sing N N 1 +A OP3 HOP3 sing N N 2 +A P OP1 doub N N 3 +A P OP2 sing N N 4 +A P "O5'" sing N N 5 +A OP2 HOP2 sing N N 6 +A "O5'" "C5'" sing N N 7 +A "C5'" "C4'" sing N N 8 +A "C5'" "H5'" sing N N 9 +A "C5'" "H5''" sing N N 10 +A "C4'" "O4'" sing N N 11 +A "C4'" "C3'" sing N N 12 +A "C4'" "H4'" sing N N 13 +A "O4'" "C1'" sing N N 14 +A "C3'" "O3'" sing N N 15 +A "C3'" "C2'" sing N N 16 +A "C3'" "H3'" sing N N 17 +A "O3'" "HO3'" sing N N 18 +A "C2'" "O2'" sing N N 19 +A "C2'" "C1'" sing N N 20 +A "C2'" "H2'" sing N N 21 +A "O2'" "HO2'" sing N N 22 +A "C1'" N9 sing N N 23 +A "C1'" "H1'" sing N N 24 +A N9 C8 sing Y N 25 +A N9 C4 sing Y N 26 +A C8 N7 doub Y N 27 +A C8 H8 sing N N 28 +A N7 C5 sing Y N 29 +A C5 C6 sing Y N 30 +A C5 C4 doub Y N 31 +A C6 N6 sing N N 32 +A C6 N1 doub Y N 33 +A N6 H61 sing N N 34 +A N6 H62 sing N N 35 +A N1 C2 sing Y N 36 +A C2 N3 doub Y N 37 +A C2 H2 sing N N 38 +A N3 C4 sing Y N 39 +A23 PC O1C doub N N 40 +A23 PC O2C sing N N 41 +A23 PC "O3'" sing N N 42 +A23 PC "O2'" sing N N 43 +A23 O2C HOC2 sing N N 44 +A23 P OP1 doub N N 45 +A23 P OP2 sing N N 46 +A23 P OP3 sing N N 47 +A23 P "O5'" sing N N 48 +A23 OP2 HOP2 sing N N 49 +A23 OP3 HOP3 sing N N 50 +A23 "O5'" "C5'" sing N N 51 +A23 "C5'" "C4'" sing N N 52 +A23 "C5'" "H5'" sing N N 53 +A23 "C5'" "H5''" sing N N 54 +A23 "C4'" "O4'" sing N N 55 +A23 "C4'" "C3'" sing N N 56 +A23 "C4'" "H4'" sing N N 57 +A23 "O4'" "C1'" sing N N 58 +A23 "C3'" "O3'" sing N N 59 +A23 "C3'" "C2'" sing N N 60 +A23 "C3'" "H3'" sing N N 61 +A23 "C2'" "O2'" sing N N 62 +A23 "C2'" "C1'" sing N N 63 +A23 "C2'" "H2'" sing N N 64 +A23 "C1'" N9 sing N N 65 +A23 "C1'" "H1'" sing N N 66 +A23 N9 C8 sing Y N 67 +A23 N9 C4 sing Y N 68 +A23 C8 N7 doub Y N 69 +A23 C8 H8 sing N N 70 +A23 N7 C5 sing Y N 71 +A23 C5 C6 sing Y N 72 +A23 C5 C4 doub Y N 73 +A23 C6 N6 sing N N 74 +A23 C6 N1 doub Y N 75 +A23 N6 HN61 sing N N 76 +A23 N6 HN62 sing N N 77 +A23 N1 C2 sing Y N 78 +A23 C2 N3 doub Y N 79 +A23 C2 H2 sing N N 80 +A23 N3 C4 sing Y N 81 +C OP3 P sing N N 82 +C OP3 HOP3 sing N N 83 +C P OP1 doub N N 84 +C P OP2 sing N N 85 +C P "O5'" sing N N 86 +C OP2 HOP2 sing N N 87 +C "O5'" "C5'" sing N N 88 +C "C5'" "C4'" sing N N 89 +C "C5'" "H5'" sing N N 90 +C "C5'" "H5''" sing N N 91 +C "C4'" "O4'" sing N N 92 +C "C4'" "C3'" sing N N 93 +C "C4'" "H4'" sing N N 94 +C "O4'" "C1'" sing N N 95 +C "C3'" "O3'" sing N N 96 +C "C3'" "C2'" sing N N 97 +C "C3'" "H3'" sing N N 98 +C "O3'" "HO3'" sing N N 99 +C "C2'" "O2'" sing N N 100 +C "C2'" "C1'" sing N N 101 +C "C2'" "H2'" sing N N 102 +C "O2'" "HO2'" sing N N 103 +C "C1'" N1 sing N N 104 +C "C1'" "H1'" sing N N 105 +C N1 C2 sing N N 106 +C N1 C6 sing N N 107 +C C2 O2 doub N N 108 +C C2 N3 sing N N 109 +C N3 C4 doub N N 110 +C C4 N4 sing N N 111 +C C4 C5 sing N N 112 +C N4 H41 sing N N 113 +C N4 H42 sing N N 114 +C C5 C6 doub N N 115 +C C5 H5 sing N N 116 +C C6 H6 sing N N 117 +G OP3 P sing N N 118 +G OP3 HOP3 sing N N 119 +G P OP1 doub N N 120 +G P OP2 sing N N 121 +G P "O5'" sing N N 122 +G OP2 HOP2 sing N N 123 +G "O5'" "C5'" sing N N 124 +G "C5'" "C4'" sing N N 125 +G "C5'" "H5'" sing N N 126 +G "C5'" "H5''" sing N N 127 +G "C4'" "O4'" sing N N 128 +G "C4'" "C3'" sing N N 129 +G "C4'" "H4'" sing N N 130 +G "O4'" "C1'" sing N N 131 +G "C3'" "O3'" sing N N 132 +G "C3'" "C2'" sing N N 133 +G "C3'" "H3'" sing N N 134 +G "O3'" "HO3'" sing N N 135 +G "C2'" "O2'" sing N N 136 +G "C2'" "C1'" sing N N 137 +G "C2'" "H2'" sing N N 138 +G "O2'" "HO2'" sing N N 139 +G "C1'" N9 sing N N 140 +G "C1'" "H1'" sing N N 141 +G N9 C8 sing Y N 142 +G N9 C4 sing Y N 143 +G C8 N7 doub Y N 144 +G C8 H8 sing N N 145 +G N7 C5 sing Y N 146 +G C5 C6 sing N N 147 +G C5 C4 doub Y N 148 +G C6 O6 doub N N 149 +G C6 N1 sing N N 150 +G N1 C2 sing N N 151 +G N1 H1 sing N N 152 +G C2 N2 sing N N 153 +G C2 N3 doub N N 154 +G N2 H21 sing N N 155 +G N2 H22 sing N N 156 +G N3 C4 sing N N 157 +HOH O H1 sing N N 158 +HOH O H2 sing N N 159 +IRI IR N1 sing N N 160 +IRI IR N2 sing N N 161 +IRI IR N3 sing N N 162 +IRI IR N4 sing N N 163 +IRI IR N5 sing N N 164 +IRI IR N6 sing N N 165 +IRI N1 HN11 sing N N 166 +IRI N1 HN12 sing N N 167 +IRI N1 HN13 sing N N 168 +IRI N2 HN21 sing N N 169 +IRI N2 HN22 sing N N 170 +IRI N2 HN23 sing N N 171 +IRI N3 HN31 sing N N 172 +IRI N3 HN32 sing N N 173 +IRI N3 HN33 sing N N 174 +IRI N4 HN41 sing N N 175 +IRI N4 HN42 sing N N 176 +IRI N4 HN43 sing N N 177 +IRI N5 HN51 sing N N 178 +IRI N5 HN52 sing N N 179 +IRI N5 HN53 sing N N 180 +IRI N6 HN61 sing N N 181 +IRI N6 HN62 sing N N 182 +IRI N6 HN63 sing N N 183 +SPM N1 C2 sing N N 184 +SPM N1 HN11 sing N N 185 +SPM N1 HN12 sing N N 186 +SPM C2 C3 sing N N 187 +SPM C2 H21 sing N N 188 +SPM C2 H22 sing N N 189 +SPM C3 C4 sing N N 190 +SPM C3 H31 sing N N 191 +SPM C3 H32 sing N N 192 +SPM C4 N5 sing N N 193 +SPM C4 H41 sing N N 194 +SPM C4 H42 sing N N 195 +SPM N5 C6 sing N N 196 +SPM N5 HN5 sing N N 197 +SPM C6 C7 sing N N 198 +SPM C6 H61 sing N N 199 +SPM C6 H62 sing N N 200 +SPM C7 C8 sing N N 201 +SPM C7 H71 sing N N 202 +SPM C7 H72 sing N N 203 +SPM C8 C9 sing N N 204 +SPM C8 H81 sing N N 205 +SPM C8 H82 sing N N 206 +SPM C9 N10 sing N N 207 +SPM C9 H91 sing N N 208 +SPM C9 H92 sing N N 209 +SPM N10 C11 sing N N 210 +SPM N10 HN0 sing N N 211 +SPM C11 C12 sing N N 212 +SPM C11 H111 sing N N 213 +SPM C11 H112 sing N N 214 +SPM C12 C13 sing N N 215 +SPM C12 H121 sing N N 216 +SPM C12 H122 sing N N 217 +SPM C13 N14 sing N N 218 +SPM C13 H131 sing N N 219 +SPM C13 H132 sing N N 220 +SPM N14 HN41 sing N N 221 +SPM N14 HN42 sing N N 222 +U OP3 P sing N N 223 +U OP3 HOP3 sing N N 224 +U P OP1 doub N N 225 +U P OP2 sing N N 226 +U P "O5'" sing N N 227 +U OP2 HOP2 sing N N 228 +U "O5'" "C5'" sing N N 229 +U "C5'" "C4'" sing N N 230 +U "C5'" "H5'" sing N N 231 +U "C5'" "H5''" sing N N 232 +U "C4'" "O4'" sing N N 233 +U "C4'" "C3'" sing N N 234 +U "C4'" "H4'" sing N N 235 +U "O4'" "C1'" sing N N 236 +U "C3'" "O3'" sing N N 237 +U "C3'" "C2'" sing N N 238 +U "C3'" "H3'" sing N N 239 +U "O3'" "HO3'" sing N N 240 +U "C2'" "O2'" sing N N 241 +U "C2'" "C1'" sing N N 242 +U "C2'" "H2'" sing N N 243 +U "O2'" "HO2'" sing N N 244 +U "C1'" N1 sing N N 245 +U "C1'" "H1'" sing N N 246 +U N1 C2 sing N N 247 +U N1 C6 sing N N 248 +U C2 O2 doub N N 249 +U C2 N3 sing N N 250 +U N3 C4 sing N N 251 +U N3 H3 sing N N 252 +U C4 O4 doub N N 253 +U C4 C5 sing N N 254 +U C5 C6 doub N N 255 +U C5 H5 sing N N 256 +U C6 H6 sing N N 257 +# +loop_ _ndb_struct_conf_na.entry_id _ndb_struct_conf_na.feature 4P5J 'double helix' @@ -3761,12 +2380,2060 @@ _pdbx_audit_support.ordinal 'National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)' 'United States' GM097333 4 'Department of Energy (DOE, United States)' 'United States' DE-AC02-05CH11231 5 # +_atom_sites.entry_id 4P5J +_atom_sites.fract_transf_matrix[1][1] 0.018093 +_atom_sites.fract_transf_matrix[1][2] 0.000000 +_atom_sites.fract_transf_matrix[1][3] 0.000000 +_atom_sites.fract_transf_matrix[2][1] 0.000000 +_atom_sites.fract_transf_matrix[2][2] 0.009845 +_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] 0.008960 +_atom_sites.fract_transf_vector[1] 0.00000 +_atom_sites.fract_transf_vector[2] 0.00000 +_atom_sites.fract_transf_vector[3] 0.00000 +# loop_ -_pdbx_entity_nonpoly.entity_id -_pdbx_entity_nonpoly.name -_pdbx_entity_nonpoly.comp_id -2 'MAGNESIUM ION' MG -3 'IRIDIUM HEXAMMINE ION' IRI -4 SPERMINE SPM -5 water HOH +_atom_type.symbol +C +IR +MG +N +O +P +# +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 P P . A A 1 3 ? 21.032 55.593 2.650 1.00 82.31 ? 1 A A P 1 +ATOM 2 O OP1 . A A 1 3 ? 20.405 54.357 2.089 1.00 76.10 ? 1 A A OP1 1 +ATOM 3 O OP2 . A A 1 3 ? 20.572 56.953 2.255 1.00 83.31 ? 1 A A OP2 1 +ATOM 4 O "O5'" . A A 1 3 ? 20.927 55.524 4.237 1.00 75.46 ? 1 A A "O5'" 1 +ATOM 5 C "C5'" . A A 1 3 ? 21.780 56.310 5.070 1.00 69.16 ? 1 A A "C5'" 1 +ATOM 6 C "C4'" . A A 1 3 ? 22.067 55.592 6.361 1.00 65.37 ? 1 A A "C4'" 1 +ATOM 7 O "O4'" . A A 1 3 ? 20.786 55.227 6.945 1.00 61.04 ? 1 A A "O4'" 1 +ATOM 8 C "C3'" . A A 1 3 ? 22.852 54.295 6.162 1.00 70.08 ? 1 A A "C3'" 1 +ATOM 9 O "O3'" . A A 1 3 ? 23.989 54.136 7.034 1.00 71.74 ? 1 A A "O3'" 1 +ATOM 10 C "C2'" . A A 1 3 ? 21.807 53.181 6.319 1.00 68.07 ? 1 A A "C2'" 1 +ATOM 11 O "O2'" . A A 1 3 ? 22.286 52.007 6.944 1.00 68.78 ? 1 A A "O2'" 1 +ATOM 12 C "C1'" . A A 1 3 ? 20.709 53.832 7.157 1.00 64.11 ? 1 A A "C1'" 1 +ATOM 13 N N9 . A A 1 3 ? 19.365 53.380 6.786 1.00 58.95 ? 1 A A N9 1 +ATOM 14 C C8 . A A 1 3 ? 18.557 53.810 5.762 1.00 59.16 ? 1 A A C8 1 +ATOM 15 N N7 . A A 1 3 ? 17.400 53.177 5.712 1.00 64.95 ? 1 A A N7 1 +ATOM 16 C C5 . A A 1 3 ? 17.453 52.274 6.768 1.00 58.36 ? 1 A A C5 1 +ATOM 17 C C6 . A A 1 3 ? 16.550 51.311 7.264 1.00 57.02 ? 1 A A C6 1 +ATOM 18 N N6 . A A 1 3 ? 15.337 51.044 6.762 1.00 61.09 ? 1 A A N6 1 +ATOM 19 N N1 . A A 1 3 ? 16.943 50.601 8.342 1.00 57.48 ? 1 A A N1 1 +ATOM 20 C C2 . A A 1 3 ? 18.153 50.839 8.877 1.00 56.98 ? 1 A A C2 1 +ATOM 21 N N3 . A A 1 3 ? 19.090 51.717 8.508 1.00 62.90 ? 1 A A N3 1 +ATOM 22 C C4 . A A 1 3 ? 18.664 52.407 7.435 1.00 57.51 ? 1 A A C4 1 +ATOM 23 P P . G A 1 4 ? 24.046 54.648 8.553 1.00 72.80 ? 2 G A P 1 +ATOM 24 O OP1 . G A 1 4 ? 25.228 54.074 9.207 1.00 60.33 ? 2 G A OP1 1 +ATOM 25 O OP2 . G A 1 4 ? 22.743 54.396 9.197 1.00 70.29 ? 2 G A OP2 1 +ATOM 26 O "O5'" . G A 1 4 ? 24.302 56.223 8.471 1.00 67.87 ? 2 G A "O5'" 1 +ATOM 27 C "C5'" . G A 1 4 ? 24.386 56.967 9.683 1.00 64.64 ? 2 G A "C5'" 1 +ATOM 28 C "C4'" . G A 1 4 ? 23.864 58.380 9.570 1.00 60.62 ? 2 G A "C4'" 1 +ATOM 29 O "O4'" . G A 1 4 ? 23.176 58.579 8.319 1.00 61.91 ? 2 G A "O4'" 1 +ATOM 30 C "C3'" . G A 1 4 ? 22.844 58.792 10.612 1.00 60.08 ? 2 G A "C3'" 1 +ATOM 31 O "O3'" . G A 1 4 ? 23.429 59.150 11.845 1.00 58.41 ? 2 G A "O3'" 1 +ATOM 32 C "C2'" . G A 1 4 ? 22.125 59.955 9.952 1.00 56.61 ? 2 G A "C2'" 1 +ATOM 33 O "O2'" . G A 1 4 ? 22.816 61.159 10.211 1.00 61.47 ? 2 G A "O2'" 1 +ATOM 34 C "C1'" . G A 1 4 ? 22.223 59.601 8.464 1.00 55.33 ? 2 G A "C1'" 1 +ATOM 35 N N9 . G A 1 4 ? 20.940 59.139 7.907 1.00 57.33 ? 2 G A N9 1 +ATOM 36 C C8 . G A 1 4 ? 20.319 59.702 6.818 1.00 56.77 ? 2 G A C8 1 +ATOM 37 N N7 . G A 1 4 ? 19.189 59.124 6.517 1.00 57.91 ? 2 G A N7 1 +ATOM 38 C C5 . G A 1 4 ? 19.061 58.111 7.464 1.00 51.71 ? 2 G A C5 1 +ATOM 39 C C6 . G A 1 4 ? 18.028 57.164 7.633 1.00 53.25 ? 2 G A C6 1 +ATOM 40 O O6 . G A 1 4 ? 16.998 57.031 6.962 1.00 54.04 ? 2 G A O6 1 +ATOM 41 N N1 . G A 1 4 ? 18.260 56.327 8.713 1.00 49.55 ? 2 G A N1 1 +ATOM 42 C C2 . G A 1 4 ? 19.367 56.388 9.517 1.00 49.83 ? 2 G A C2 1 +ATOM 43 N N2 . G A 1 4 ? 19.399 55.495 10.504 1.00 46.22 ? 2 G A N2 1 +ATOM 44 N N3 . G A 1 4 ? 20.345 57.269 9.378 1.00 54.22 ? 2 G A N3 1 +ATOM 45 C C4 . G A 1 4 ? 20.127 58.109 8.339 1.00 53.30 ? 2 G A C4 1 +ATOM 46 P P . C A 1 5 ? 22.784 58.580 13.196 1.00 59.84 ? 3 C A P 1 +ATOM 47 O OP1 . C A 1 5 ? 22.073 57.338 12.825 1.00 63.88 ? 3 C A OP1 1 +ATOM 48 O OP2 . C A 1 5 ? 21.997 59.650 13.873 1.00 57.34 ? 3 C A OP2 1 +ATOM 49 O "O5'" . C A 1 5 ? 24.046 58.228 14.103 1.00 56.35 ? 3 C A "O5'" 1 +ATOM 50 C "C5'" . C A 1 5 ? 24.834 57.079 13.854 1.00 58.31 ? 3 C A "C5'" 1 +ATOM 51 C "C4'" . C A 1 5 ? 26.177 57.222 14.506 1.00 52.60 ? 3 C A "C4'" 1 +ATOM 52 O "O4'" . C A 1 5 ? 26.947 58.212 13.784 1.00 54.99 ? 3 C A "O4'" 1 +ATOM 53 C "C3'" . C A 1 5 ? 26.148 57.747 15.932 1.00 52.63 ? 3 C A "C3'" 1 +ATOM 54 O "O3'" . C A 1 5 ? 25.917 56.735 16.887 1.00 53.53 ? 3 C A "O3'" 1 +ATOM 55 C "C2'" . C A 1 5 ? 27.512 58.391 16.087 1.00 52.12 ? 3 C A "C2'" 1 +ATOM 56 O "O2'" . C A 1 5 ? 28.490 57.393 16.342 1.00 48.16 ? 3 C A "O2'" 1 +ATOM 57 C "C1'" . C A 1 5 ? 27.748 58.949 14.685 1.00 53.20 ? 3 C A "C1'" 1 +ATOM 58 N N1 . C A 1 5 ? 27.409 60.384 14.554 1.00 52.80 ? 3 C A N1 1 +ATOM 59 C C2 . C A 1 5 ? 28.210 61.317 15.192 1.00 45.35 ? 3 C A C2 1 +ATOM 60 O O2 . C A 1 5 ? 29.142 60.903 15.901 1.00 45.54 ? 3 C A O2 1 +ATOM 61 N N3 . C A 1 5 ? 27.948 62.639 15.080 1.00 45.86 ? 3 C A N3 1 +ATOM 62 C C4 . C A 1 5 ? 26.917 63.010 14.327 1.00 47.36 ? 3 C A C4 1 +ATOM 63 N N4 . C A 1 5 ? 26.676 64.318 14.216 1.00 44.05 ? 3 C A N4 1 +ATOM 64 C C5 . C A 1 5 ? 26.085 62.074 13.640 1.00 50.04 ? 3 C A C5 1 +ATOM 65 C C6 . C A 1 5 ? 26.354 60.774 13.775 1.00 52.13 ? 3 C A C6 1 +ATOM 66 P P . U A 1 6 ? 24.958 57.039 18.138 1.00 58.09 ? 4 U A P 1 +ATOM 67 O OP1 . U A 1 6 ? 24.630 55.763 18.815 1.00 59.34 ? 4 U A OP1 1 +ATOM 68 O OP2 . U A 1 6 ? 23.902 57.949 17.647 1.00 50.71 ? 4 U A OP2 1 +ATOM 69 O "O5'" . U A 1 6 ? 25.901 57.843 19.139 1.00 47.89 ? 4 U A "O5'" 1 +ATOM 70 C "C5'" . U A 1 6 ? 27.127 57.277 19.563 1.00 48.71 ? 4 U A "C5'" 1 +ATOM 71 C "C4'" . U A 1 6 ? 27.965 58.279 20.314 1.00 42.11 ? 4 U A "C4'" 1 +ATOM 72 O "O4'" . U A 1 6 ? 28.490 59.269 19.387 1.00 36.67 ? 4 U A "O4'" 1 +ATOM 73 C "C3'" . U A 1 6 ? 27.245 59.115 21.355 1.00 40.10 ? 4 U A "C3'" 1 +ATOM 74 O "O3'" . U A 1 6 ? 27.010 58.438 22.578 1.00 42.42 ? 4 U A "O3'" 1 +ATOM 75 C "C2'" . U A 1 6 ? 28.170 60.317 21.485 1.00 36.06 ? 4 U A "C2'" 1 +ATOM 76 O "O2'" . U A 1 6 ? 29.356 59.968 22.173 1.00 32.85 ? 4 U A "O2'" 1 +ATOM 77 C "C1'" . U A 1 6 ? 28.577 60.522 20.036 1.00 38.80 ? 4 U A "C1'" 1 +ATOM 78 N N1 . U A 1 6 ? 27.729 61.502 19.309 1.00 33.89 ? 4 U A N1 1 +ATOM 79 C C2 . U A 1 6 ? 28.059 62.814 19.551 1.00 34.14 ? 4 U A C2 1 +ATOM 80 O O2 . U A 1 6 ? 28.943 63.152 20.350 1.00 29.93 ? 4 U A O2 1 +ATOM 81 N N3 . U A 1 6 ? 27.332 63.719 18.841 1.00 36.43 ? 4 U A N3 1 +ATOM 82 C C4 . U A 1 6 ? 26.350 63.458 17.931 1.00 35.56 ? 4 U A C4 1 +ATOM 83 O O4 . U A 1 6 ? 25.836 64.435 17.393 1.00 33.75 ? 4 U A O4 1 +ATOM 84 C C5 . U A 1 6 ? 26.055 62.065 17.716 1.00 43.28 ? 4 U A C5 1 +ATOM 85 C C6 . U A 1 6 ? 26.756 61.147 18.402 1.00 38.91 ? 4 U A C6 1 +ATOM 86 P P . C A 1 7 ? 25.743 58.818 23.488 1.00 52.31 ? 5 C A P 1 +ATOM 87 O OP1 . C A 1 7 ? 25.794 57.886 24.621 1.00 43.69 ? 5 C A OP1 1 +ATOM 88 O OP2 . C A 1 7 ? 24.499 59.103 22.731 1.00 48.46 ? 5 C A OP2 1 +ATOM 89 O "O5'" . C A 1 7 ? 26.085 60.257 24.083 1.00 43.96 ? 5 C A "O5'" 1 +ATOM 90 C "C5'" . C A 1 7 ? 27.165 60.407 24.969 1.00 36.58 ? 5 C A "C5'" 1 +ATOM 91 C "C4'" . C A 1 7 ? 27.555 61.858 25.137 1.00 43.36 ? 5 C A "C4'" 1 +ATOM 92 O "O4'" . C A 1 7 ? 27.936 62.473 23.873 1.00 38.27 ? 5 C A "O4'" 1 +ATOM 93 C "C3'" . C A 1 7 ? 26.489 62.794 25.668 1.00 37.68 ? 5 C A "C3'" 1 +ATOM 94 O "O3'" . C A 1 7 ? 26.284 62.642 27.052 1.00 34.09 ? 5 C A "O3'" 1 +ATOM 95 C "C2'" . C A 1 7 ? 27.091 64.141 25.324 1.00 37.17 ? 5 C A "C2'" 1 +ATOM 96 O "O2'" . C A 1 7 ? 28.186 64.344 26.202 1.00 37.52 ? 5 C A "O2'" 1 +ATOM 97 C "C1'" . C A 1 7 ? 27.636 63.854 23.922 1.00 35.84 ? 5 C A "C1'" 1 +ATOM 98 N N1 . C A 1 7 ? 26.641 64.165 22.875 1.00 34.51 ? 5 C A N1 1 +ATOM 99 C C2 . C A 1 7 ? 26.637 65.510 22.496 1.00 33.52 ? 5 C A C2 1 +ATOM 100 O O2 . C A 1 7 ? 27.425 66.287 23.052 1.00 30.63 ? 5 C A O2 1 +ATOM 101 N N3 . C A 1 7 ? 25.775 65.931 21.583 1.00 29.87 ? 5 C A N3 1 +ATOM 102 C C4 . C A 1 7 ? 24.935 65.064 21.011 1.00 29.86 ? 5 C A C4 1 +ATOM 103 N N4 . C A 1 7 ? 24.137 65.618 20.106 1.00 30.06 ? 5 C A N4 1 +ATOM 104 C C5 . C A 1 7 ? 24.884 63.665 21.349 1.00 30.84 ? 5 C A C5 1 +ATOM 105 C C6 . C A 1 7 ? 25.776 63.255 22.295 1.00 32.40 ? 5 C A C6 1 +ATOM 106 P P . G A 1 8 ? 24.840 63.023 27.662 1.00 37.81 ? 6 G A P 1 +ATOM 107 O OP1 . G A 1 8 ? 24.937 62.400 29.012 1.00 39.64 ? 6 G A OP1 1 +ATOM 108 O OP2 . G A 1 8 ? 23.757 62.792 26.731 1.00 38.42 ? 6 G A OP2 1 +ATOM 109 O "O5'" . G A 1 8 ? 24.890 64.618 27.771 1.00 35.04 ? 6 G A "O5'" 1 +ATOM 110 C "C5'" . G A 1 8 ? 25.944 65.259 28.472 1.00 32.89 ? 6 G A "C5'" 1 +ATOM 111 C "C4'" . G A 1 8 ? 25.955 66.742 28.203 1.00 33.35 ? 6 G A "C4'" 1 +ATOM 112 O "O4'" . G A 1 8 ? 26.272 66.965 26.808 1.00 29.81 ? 6 G A "O4'" 1 +ATOM 113 C "C3'" . G A 1 8 ? 24.626 67.488 28.393 1.00 28.07 ? 6 G A "C3'" 1 +ATOM 114 O "O3'" . G A 1 8 ? 24.329 67.836 29.738 1.00 33.22 ? 6 G A "O3'" 1 +ATOM 115 C "C2'" . G A 1 8 ? 24.798 68.684 27.505 1.00 31.44 ? 6 G A "C2'" 1 +ATOM 116 O "O2'" . G A 1 8 ? 25.648 69.640 28.111 1.00 30.58 ? 6 G A "O2'" 1 +ATOM 117 C "C1'" . G A 1 8 ? 25.555 68.088 26.337 1.00 31.45 ? 6 G A "C1'" 1 +ATOM 118 N N9 . G A 1 8 ? 24.649 67.682 25.253 1.00 31.10 ? 6 G A N9 1 +ATOM 119 C C8 . G A 1 8 ? 24.216 66.417 24.951 1.00 28.94 ? 6 G A C8 1 +ATOM 120 N N7 . G A 1 8 ? 23.425 66.428 23.903 1.00 31.21 ? 6 G A N7 1 +ATOM 121 C C5 . G A 1 8 ? 23.333 67.759 23.495 1.00 29.27 ? 6 G A C5 1 +ATOM 122 C C6 . G A 1 8 ? 22.631 68.374 22.435 1.00 24.09 ? 6 G A C6 1 +ATOM 123 O O6 . G A 1 8 ? 21.898 67.901 21.523 1.00 25.25 ? 6 G A O6 1 +ATOM 124 N N1 . G A 1 8 ? 22.865 69.748 22.416 1.00 25.14 ? 6 G A N1 1 +ATOM 125 C C2 . G A 1 8 ? 23.635 70.435 23.340 1.00 24.98 ? 6 G A C2 1 +ATOM 126 N N2 . G A 1 8 ? 23.717 71.755 23.190 1.00 22.77 ? 6 G A N2 1 +ATOM 127 N N3 . G A 1 8 ? 24.281 69.857 24.334 1.00 28.78 ? 6 G A N3 1 +ATOM 128 C C4 . G A 1 8 ? 24.119 68.533 24.326 1.00 25.34 ? 6 G A C4 1 +ATOM 129 P P . C A 1 9 ? 22.793 67.912 30.243 1.00 34.43 ? 7 C A P 1 +ATOM 130 O OP1 . C A 1 9 ? 22.797 67.999 31.731 1.00 34.12 ? 7 C A OP1 1 +ATOM 131 O OP2 . C A 1 9 ? 21.983 66.822 29.644 1.00 33.88 ? 7 C A OP2 1 +ATOM 132 O "O5'" . C A 1 9 ? 22.278 69.258 29.596 1.00 30.50 ? 7 C A "O5'" 1 +ATOM 133 C "C5'" . C A 1 9 ? 22.861 70.501 29.984 1.00 29.79 ? 7 C A "C5'" 1 +ATOM 134 C "C4'" . C A 1 9 ? 22.446 71.601 29.055 1.00 28.05 ? 7 C A "C4'" 1 +ATOM 135 O "O4'" . C A 1 9 ? 22.824 71.251 27.699 1.00 28.26 ? 7 C A "O4'" 1 +ATOM 136 C "C3'" . C A 1 9 ? 20.942 71.832 28.943 1.00 26.20 ? 7 C A "C3'" 1 +ATOM 137 O "O3'" . C A 1 9 ? 20.407 72.578 29.996 1.00 28.35 ? 7 C A "O3'" 1 +ATOM 138 C "C2'" . C A 1 9 ? 20.834 72.538 27.614 1.00 25.76 ? 7 C A "C2'" 1 +ATOM 139 O "O2'" . C A 1 9 ? 21.235 73.871 27.749 1.00 34.45 ? 7 C A "O2'" 1 +ATOM 140 C "C1'" . C A 1 9 ? 21.867 71.769 26.789 1.00 29.37 ? 7 C A "C1'" 1 +ATOM 141 N N1 . C A 1 9 ? 21.211 70.632 26.065 1.00 23.97 ? 7 C A N1 1 +ATOM 142 C C2 . C A 1 9 ? 20.602 70.901 24.864 1.00 23.76 ? 7 C A C2 1 +ATOM 143 O O2 . C A 1 9 ? 20.581 72.053 24.496 1.00 23.63 ? 7 C A O2 1 +ATOM 144 N N3 . C A 1 9 ? 19.966 69.929 24.113 1.00 27.88 ? 7 C A N3 1 +ATOM 145 C C4 . C A 1 9 ? 19.973 68.695 24.556 1.00 28.24 ? 7 C A C4 1 +ATOM 146 N N4 . C A 1 9 ? 19.342 67.809 23.776 1.00 28.53 ? 7 C A N4 1 +ATOM 147 C C5 . C A 1 9 ? 20.618 68.360 25.790 1.00 30.74 ? 7 C A C5 1 +ATOM 148 C C6 . C A 1 9 ? 21.222 69.339 26.510 1.00 23.16 ? 7 C A C6 1 +ATOM 149 P P . C A 1 10 ? 18.862 72.387 30.416 1.00 28.77 ? 8 C A P 1 +ATOM 150 O OP1 . C A 1 10 ? 18.760 73.104 31.696 1.00 27.76 ? 8 C A OP1 1 +ATOM 151 O OP2 . C A 1 10 ? 18.439 70.972 30.348 1.00 27.35 ? 8 C A OP2 1 +ATOM 152 O "O5'" . C A 1 10 ? 18.099 73.161 29.266 1.00 22.90 ? 8 C A "O5'" 1 +ATOM 153 C "C5'" . C A 1 10 ? 18.307 74.539 29.034 1.00 28.32 ? 8 C A "C5'" 1 +ATOM 154 C "C4'" . C A 1 10 ? 17.627 74.977 27.777 1.00 27.96 ? 8 C A "C4'" 1 +ATOM 155 O "O4'" . C A 1 10 ? 18.116 74.226 26.635 1.00 22.14 ? 8 C A "O4'" 1 +ATOM 156 C "C3'" . C A 1 10 ? 16.128 74.721 27.767 1.00 25.17 ? 8 C A "C3'" 1 +ATOM 157 O "O3'" . C A 1 10 ? 15.453 75.679 28.567 1.00 26.45 ? 8 C A "O3'" 1 +ATOM 158 C "C2'" . C A 1 10 ? 15.809 74.729 26.272 1.00 21.45 ? 8 C A "C2'" 1 +ATOM 159 O "O2'" . C A 1 10 ? 15.668 76.049 25.780 1.00 26.24 ? 8 C A "O2'" 1 +ATOM 160 C "C1'" . C A 1 10 ? 17.083 74.081 25.675 1.00 28.27 ? 8 C A "C1'" 1 +ATOM 161 N N1 . C A 1 10 ? 16.892 72.609 25.422 1.00 22.14 ? 8 C A N1 1 +ATOM 162 C C2 . C A 1 10 ? 16.397 72.148 24.208 1.00 19.54 ? 8 C A C2 1 +ATOM 163 O O2 . C A 1 10 ? 16.066 72.973 23.317 1.00 24.62 ? 8 C A O2 1 +ATOM 164 N N3 . C A 1 10 ? 16.248 70.813 24.017 1.00 21.97 ? 8 C A N3 1 +ATOM 165 C C4 . C A 1 10 ? 16.543 69.956 24.982 1.00 21.64 ? 8 C A C4 1 +ATOM 166 N N4 . C A 1 10 ? 16.323 68.640 24.784 1.00 27.18 ? 8 C A N4 1 +ATOM 167 C C5 . C A 1 10 ? 17.063 70.399 26.232 1.00 23.43 ? 8 C A C5 1 +ATOM 168 C C6 . C A 1 10 ? 17.190 71.710 26.410 1.00 21.21 ? 8 C A C6 1 +ATOM 169 P P . A A 1 11 ? 14.054 75.313 29.270 1.00 28.73 ? 9 A A P 1 +ATOM 170 O OP1 . A A 1 11 ? 13.378 76.533 29.782 1.00 24.84 ? 9 A A OP1 1 +ATOM 171 O OP2 . A A 1 11 ? 14.285 74.141 30.149 1.00 26.88 ? 9 A A OP2 1 +ATOM 172 O "O5'" . A A 1 11 ? 13.202 74.957 28.021 1.00 27.09 ? 9 A A "O5'" 1 +ATOM 173 C "C5'" . A A 1 11 ? 11.882 74.413 28.095 1.00 28.74 ? 9 A A "C5'" 1 +ATOM 174 C "C4'" . A A 1 11 ? 11.449 74.298 26.666 1.00 25.57 ? 9 A A "C4'" 1 +ATOM 175 O "O4'" . A A 1 11 ? 10.196 73.557 26.537 1.00 23.14 ? 9 A A "O4'" 1 +ATOM 176 C "C3'" . A A 1 11 ? 11.223 75.657 26.009 1.00 22.03 ? 9 A A "C3'" 1 +ATOM 177 O "O3'" . A A 1 11 ? 11.468 75.550 24.597 1.00 27.00 ? 9 A A "O3'" 1 +ATOM 178 C "C2'" . A A 1 11 ? 9.727 75.863 26.236 1.00 24.03 ? 9 A A "C2'" 1 +ATOM 179 O "O2'" . A A 1 11 ? 9.137 76.789 25.350 1.00 25.51 ? 9 A A "O2'" 1 +ATOM 180 C "C1'" . A A 1 11 ? 9.206 74.435 25.989 1.00 22.10 ? 9 A A "C1'" 1 +ATOM 181 N N9 . A A 1 11 ? 7.979 74.156 26.680 1.00 19.68 ? 9 A A N9 1 +ATOM 182 C C8 . A A 1 11 ? 6.832 73.734 26.053 1.00 23.85 ? 9 A A C8 1 +ATOM 183 N N7 . A A 1 11 ? 5.849 73.553 26.903 1.00 23.07 ? 9 A A N7 1 +ATOM 184 C C5 . A A 1 11 ? 6.367 73.815 28.157 1.00 22.82 ? 9 A A C5 1 +ATOM 185 C C6 . A A 1 11 ? 5.790 73.767 29.436 1.00 23.62 ? 9 A A C6 1 +ATOM 186 N N6 . A A 1 11 ? 4.507 73.371 29.676 1.00 22.83 ? 9 A A N6 1 +ATOM 187 N N1 . A A 1 11 ? 6.599 74.090 30.479 1.00 30.01 ? 9 A A N1 1 +ATOM 188 C C2 . A A 1 11 ? 7.879 74.436 30.236 1.00 29.40 ? 9 A A C2 1 +ATOM 189 N N3 . A A 1 11 ? 8.500 74.517 29.061 1.00 22.50 ? 9 A A N3 1 +ATOM 190 C C4 . A A 1 11 ? 7.711 74.187 28.041 1.00 22.49 ? 9 A A C4 1 +ATOM 191 P P . G A 1 12 ? 12.808 76.148 23.909 1.00 28.05 ? 10 G A P 1 +ATOM 192 O OP1 . G A 1 12 ? 13.361 74.840 23.372 1.00 23.22 ? 10 G A OP1 1 +ATOM 193 O OP2 . G A 1 12 ? 13.475 77.046 24.891 1.00 22.80 ? 10 G A OP2 1 +ATOM 194 O "O5'" . G A 1 12 ? 12.238 76.918 22.648 1.00 31.04 ? 10 G A "O5'" 1 +ATOM 195 C "C5'" . G A 1 12 ? 11.284 76.245 21.836 1.00 32.01 ? 10 G A "C5'" 1 +ATOM 196 C "C4'" . G A 1 12 ? 10.188 77.141 21.304 1.00 32.30 ? 10 G A "C4'" 1 +ATOM 197 O "O4'" . G A 1 12 ? 9.277 77.556 22.357 1.00 32.47 ? 10 G A "O4'" 1 +ATOM 198 C "C3'" . G A 1 12 ? 10.659 78.424 20.629 1.00 33.24 ? 10 G A "C3'" 1 +ATOM 199 O "O3'" . G A 1 12 ? 9.719 78.711 19.620 1.00 36.01 ? 10 G A "O3'" 1 +ATOM 200 C "C2'" . G A 1 12 ? 10.476 79.449 21.730 1.00 29.94 ? 10 G A "C2'" 1 +ATOM 201 O "O2'" . G A 1 12 ? 10.359 80.756 21.251 1.00 37.30 ? 10 G A "O2'" 1 +ATOM 202 C "C1'" . G A 1 12 ? 9.149 78.969 22.315 1.00 30.00 ? 10 G A "C1'" 1 +ATOM 203 N N9 . G A 1 12 ? 8.846 79.476 23.658 1.00 27.22 ? 10 G A N9 1 +ATOM 204 C C8 . G A 1 12 ? 9.743 79.765 24.647 1.00 20.88 ? 10 G A C8 1 +ATOM 205 N N7 . G A 1 12 ? 9.141 80.193 25.738 1.00 22.85 ? 10 G A N7 1 +ATOM 206 C C5 . G A 1 12 ? 7.771 80.182 25.467 1.00 24.05 ? 10 G A C5 1 +ATOM 207 C C6 . G A 1 12 ? 6.625 80.532 26.248 1.00 26.82 ? 10 G A C6 1 +ATOM 208 O O6 . G A 1 12 ? 6.535 80.942 27.411 1.00 28.65 ? 10 G A O6 1 +ATOM 209 N N1 . G A 1 12 ? 5.439 80.358 25.550 1.00 30.19 ? 10 G A N1 1 +ATOM 210 C C2 . G A 1 12 ? 5.377 79.915 24.257 1.00 29.28 ? 10 G A C2 1 +ATOM 211 N N2 . G A 1 12 ? 4.156 79.787 23.731 1.00 26.90 ? 10 G A N2 1 +ATOM 212 N N3 . G A 1 12 ? 6.442 79.564 23.532 1.00 28.87 ? 10 G A N3 1 +ATOM 213 C C4 . G A 1 12 ? 7.596 79.743 24.179 1.00 25.22 ? 10 G A C4 1 +ATOM 214 P P . U A 1 13 ? 10.156 79.408 18.247 1.00 40.08 ? 11 U A P 1 +ATOM 215 O OP1 . U A 1 13 ? 11.633 79.391 18.192 1.00 42.98 ? 11 U A OP1 1 +ATOM 216 O OP2 . U A 1 13 ? 9.424 80.696 18.104 1.00 43.93 ? 11 U A OP2 1 +ATOM 217 O "O5'" . U A 1 13 ? 9.456 78.462 17.169 1.00 41.72 ? 11 U A "O5'" 1 +ATOM 218 C "C5'" . U A 1 13 ? 9.781 77.072 17.067 1.00 38.30 ? 11 U A "C5'" 1 +ATOM 219 C "C4'" . U A 1 13 ? 8.638 76.310 16.459 1.00 42.97 ? 11 U A "C4'" 1 +ATOM 220 O "O4'" . U A 1 13 ? 7.628 76.116 17.485 1.00 39.03 ? 11 U A "O4'" 1 +ATOM 221 C "C3'" . U A 1 13 ? 7.930 77.025 15.297 1.00 44.48 ? 11 U A "C3'" 1 +ATOM 222 O "O3'" . U A 1 13 ? 7.349 76.090 14.388 1.00 51.26 ? 11 U A "O3'" 1 +ATOM 223 C "C2'" . U A 1 13 ? 6.756 77.687 15.989 1.00 45.76 ? 11 U A "C2'" 1 +ATOM 224 O "O2'" . U A 1 13 ? 5.664 77.912 15.131 1.00 47.28 ? 11 U A "O2'" 1 +ATOM 225 C "C1'" . U A 1 13 ? 6.396 76.626 17.020 1.00 40.71 ? 11 U A "C1'" 1 +ATOM 226 N N1 . U A 1 13 ? 5.605 77.120 18.157 1.00 40.33 ? 11 U A N1 1 +ATOM 227 C C2 . U A 1 13 ? 4.237 76.950 18.056 1.00 42.95 ? 11 U A C2 1 +ATOM 228 O O2 . U A 1 13 ? 3.700 76.438 17.084 1.00 42.95 ? 11 U A O2 1 +ATOM 229 N N3 . U A 1 13 ? 3.530 77.384 19.137 1.00 41.56 ? 11 U A N3 1 +ATOM 230 C C4 . U A 1 13 ? 4.076 77.977 20.265 1.00 38.07 ? 11 U A C4 1 +ATOM 231 O O4 . U A 1 13 ? 3.341 78.322 21.176 1.00 33.00 ? 11 U A O4 1 +ATOM 232 C C5 . U A 1 13 ? 5.505 78.109 20.292 1.00 35.35 ? 11 U A C5 1 +ATOM 233 C C6 . U A 1 13 ? 6.200 77.693 19.237 1.00 35.40 ? 11 U A C6 1 +ATOM 234 P P . U A 1 14 ? 8.217 75.213 13.361 1.00 57.10 ? 12 U A P 1 +ATOM 235 O OP1 . U A 1 14 ? 9.648 75.583 13.537 1.00 48.04 ? 12 U A OP1 1 +ATOM 236 O OP2 . U A 1 14 ? 7.535 75.401 12.052 1.00 60.57 ? 12 U A OP2 1 +ATOM 237 O "O5'" . U A 1 14 ? 7.885 73.705 13.803 1.00 59.87 ? 12 U A "O5'" 1 +ATOM 238 C "C5'" . U A 1 14 ? 8.742 72.988 14.683 1.00 53.45 ? 12 U A "C5'" 1 +ATOM 239 C "C4'" . U A 1 14 ? 8.085 72.415 15.945 1.00 48.59 ? 12 U A "C4'" 1 +ATOM 240 O "O4'" . U A 1 14 ? 7.135 73.306 16.600 1.00 41.87 ? 12 U A "O4'" 1 +ATOM 241 C "C3'" . U A 1 14 ? 7.396 71.039 15.887 1.00 46.20 ? 12 U A "C3'" 1 +ATOM 242 O "O3'" . U A 1 14 ? 8.220 70.064 16.496 1.00 43.19 ? 12 U A "O3'" 1 +ATOM 243 C "C2'" . U A 1 14 ? 6.139 71.206 16.764 1.00 40.30 ? 12 U A "C2'" 1 +ATOM 244 O "O2'" . U A 1 14 ? 5.956 70.181 17.714 1.00 45.60 ? 12 U A "O2'" 1 +ATOM 245 C "C1'" . U A 1 14 ? 6.394 72.525 17.492 1.00 42.85 ? 12 U A "C1'" 1 +ATOM 246 N N1 . U A 1 14 ? 5.169 73.199 17.987 1.00 41.48 ? 12 U A N1 1 +ATOM 247 C C2 . U A 1 14 ? 5.295 73.845 19.219 1.00 40.11 ? 12 U A C2 1 +ATOM 248 O O2 . U A 1 14 ? 6.373 73.945 19.835 1.00 37.92 ? 12 U A O2 1 +ATOM 249 N N3 . U A 1 14 ? 4.122 74.396 19.690 1.00 39.72 ? 12 U A N3 1 +ATOM 250 C C4 . U A 1 14 ? 2.858 74.338 19.062 1.00 42.74 ? 12 U A C4 1 +ATOM 251 O O4 . U A 1 14 ? 1.903 74.907 19.599 1.00 39.95 ? 12 U A O4 1 +ATOM 252 C C5 . U A 1 14 ? 2.809 73.617 17.820 1.00 45.68 ? 12 U A C5 1 +ATOM 253 C C6 . U A 1 14 ? 3.955 73.071 17.341 1.00 43.86 ? 12 U A C6 1 +ATOM 254 P P . A A 1 15 ? 9.031 69.055 15.545 1.00 45.29 ? 13 A A P 1 +ATOM 255 O OP1 . A A 1 15 ? 9.427 69.832 14.320 1.00 44.92 ? 13 A A OP1 1 +ATOM 256 O OP2 . A A 1 15 ? 8.263 67.746 15.481 1.00 39.97 ? 13 A A OP2 1 +ATOM 257 O "O5'" . A A 1 15 ? 10.377 68.808 16.369 1.00 39.74 ? 13 A A "O5'" 1 +ATOM 258 C "C5'" . A A 1 15 ? 11.251 69.896 16.680 1.00 37.31 ? 13 A A "C5'" 1 +ATOM 259 C "C4'" . A A 1 15 ? 12.694 69.442 16.670 1.00 35.63 ? 13 A A "C4'" 1 +ATOM 260 O "O4'" . A A 1 15 ? 12.844 68.310 17.580 1.00 32.27 ? 13 A A "O4'" 1 +ATOM 261 C "C3'" . A A 1 15 ? 13.178 68.944 15.330 1.00 37.65 ? 13 A A "C3'" 1 +ATOM 262 O "O3'" . A A 1 15 ? 14.598 69.071 15.362 1.00 42.29 ? 13 A A "O3'" 1 +ATOM 263 C "C2'" . A A 1 15 ? 12.786 67.460 15.412 1.00 34.18 ? 13 A A "C2'" 1 +ATOM 264 O "O2'" . A A 1 15 ? 13.396 66.604 14.469 1.00 40.03 ? 13 A A "O2'" 1 +ATOM 265 C "C1'" . A A 1 15 ? 13.204 67.153 16.843 1.00 32.00 ? 13 A A "C1'" 1 +ATOM 266 N N9 . A A 1 15 ? 12.546 66.006 17.459 1.00 32.10 ? 13 A A N9 1 +ATOM 267 C C8 . A A 1 15 ? 11.234 65.616 17.332 1.00 32.50 ? 13 A A C8 1 +ATOM 268 N N7 . A A 1 15 ? 10.953 64.553 18.040 1.00 30.61 ? 13 A A N7 1 +ATOM 269 C C5 . A A 1 15 ? 12.108 64.248 18.690 1.00 29.24 ? 13 A A C5 1 +ATOM 270 C C6 . A A 1 15 ? 12.404 63.206 19.551 1.00 30.63 ? 13 A A C6 1 +ATOM 271 N N6 . A A 1 15 ? 11.465 62.339 19.908 1.00 32.28 ? 13 A A N6 1 +ATOM 272 N N1 . A A 1 15 ? 13.643 63.129 20.040 1.00 34.23 ? 13 A A N1 1 +ATOM 273 C C2 . A A 1 15 ? 14.545 64.054 19.642 1.00 32.61 ? 13 A A C2 1 +ATOM 274 N N3 . A A 1 15 ? 14.367 65.081 18.786 1.00 30.22 ? 13 A A N3 1 +ATOM 275 C C4 . A A 1 15 ? 13.118 65.124 18.345 1.00 30.58 ? 13 A A C4 1 +ATOM 276 P P . G A 1 16 ? 15.446 69.756 14.181 1.00 36.47 ? 14 G A P 1 +ATOM 277 O OP1 . G A 1 16 ? 14.535 70.028 13.048 1.00 39.51 ? 14 G A OP1 1 +ATOM 278 O OP2 . G A 1 16 ? 16.671 68.904 14.070 1.00 34.53 ? 14 G A OP2 1 +ATOM 279 O "O5'" . G A 1 16 ? 15.844 71.163 14.775 1.00 35.68 ? 14 G A "O5'" 1 +ATOM 280 C "C5'" . G A 1 16 ? 14.900 72.226 14.822 1.00 33.13 ? 14 G A "C5'" 1 +ATOM 281 C "C4'" . G A 1 16 ? 15.290 73.186 15.911 1.00 37.60 ? 14 G A "C4'" 1 +ATOM 282 O "O4'" . G A 1 16 ? 14.917 72.607 17.182 1.00 33.74 ? 14 G A "O4'" 1 +ATOM 283 C "C3'" . G A 1 16 ? 16.788 73.424 16.058 1.00 33.99 ? 14 G A "C3'" 1 +ATOM 284 O "O3'" . G A 1 16 ? 17.298 74.373 15.149 1.00 38.50 ? 14 G A "O3'" 1 +ATOM 285 C "C2'" . G A 1 16 ? 16.905 73.844 17.509 1.00 31.39 ? 14 G A "C2'" 1 +ATOM 286 O "O2'" . G A 1 16 ? 16.471 75.174 17.679 1.00 32.15 ? 14 G A "O2'" 1 +ATOM 287 C "C1'" . G A 1 16 ? 15.844 72.964 18.162 1.00 29.55 ? 14 G A "C1'" 1 +ATOM 288 N N9 . G A 1 16 ? 16.368 71.732 18.730 1.00 30.01 ? 14 G A N9 1 +ATOM 289 C C8 . G A 1 16 ? 16.028 70.489 18.266 1.00 31.58 ? 14 G A C8 1 +ATOM 290 N N7 . G A 1 16 ? 16.564 69.562 18.980 1.00 30.37 ? 14 G A N7 1 +ATOM 291 C C5 . G A 1 16 ? 17.280 70.253 19.958 1.00 26.45 ? 14 G A C5 1 +ATOM 292 C C6 . G A 1 16 ? 18.083 69.745 20.994 1.00 24.34 ? 14 G A C6 1 +ATOM 293 O O6 . G A 1 16 ? 18.252 68.549 21.285 1.00 25.39 ? 14 G A O6 1 +ATOM 294 N N1 . G A 1 16 ? 18.620 70.746 21.796 1.00 24.55 ? 14 G A N1 1 +ATOM 295 C C2 . G A 1 16 ? 18.449 72.097 21.556 1.00 28.69 ? 14 G A C2 1 +ATOM 296 N N2 . G A 1 16 ? 19.064 72.931 22.408 1.00 26.11 ? 14 G A N2 1 +ATOM 297 N N3 . G A 1 16 ? 17.714 72.584 20.562 1.00 30.41 ? 14 G A N3 1 +ATOM 298 C C4 . G A 1 16 ? 17.151 71.601 19.830 1.00 27.79 ? 14 G A C4 1 +ATOM 299 P P . C A 1 17 ? 18.794 74.246 14.570 1.00 39.44 ? 15 C A P 1 +ATOM 300 O OP1 . C A 1 17 ? 18.790 75.191 13.444 1.00 40.65 ? 15 C A OP1 1 +ATOM 301 O OP2 . C A 1 17 ? 19.208 72.869 14.290 1.00 35.52 ? 15 C A OP2 1 +ATOM 302 O "O5'" . C A 1 17 ? 19.734 74.736 15.768 1.00 35.84 ? 15 C A "O5'" 1 +ATOM 303 C "C5'" . C A 1 17 ? 19.575 76.014 16.350 1.00 35.63 ? 15 C A "C5'" 1 +ATOM 304 C "C4'" . C A 1 17 ? 20.447 76.161 17.564 1.00 38.20 ? 15 C A "C4'" 1 +ATOM 305 O "O4'" . C A 1 17 ? 19.902 75.327 18.632 1.00 35.95 ? 15 C A "O4'" 1 +ATOM 306 C "C3'" . C A 1 17 ? 21.874 75.636 17.403 1.00 38.77 ? 15 C A "C3'" 1 +ATOM 307 O "O3'" . C A 1 17 ? 22.753 76.499 16.709 1.00 38.47 ? 15 C A "O3'" 1 +ATOM 308 C "C2'" . C A 1 17 ? 22.281 75.332 18.832 1.00 36.11 ? 15 C A "C2'" 1 +ATOM 309 O "O2'" . C A 1 17 ? 22.617 76.501 19.558 1.00 37.35 ? 15 C A "O2'" 1 +ATOM 310 C "C1'" . C A 1 17 ? 20.970 74.782 19.400 1.00 34.66 ? 15 C A "C1'" 1 +ATOM 311 N N1 . C A 1 17 ? 20.944 73.314 19.314 1.00 29.64 ? 15 C A N1 1 +ATOM 312 C C2 . C A 1 17 ? 21.601 72.568 20.293 1.00 30.80 ? 15 C A C2 1 +ATOM 313 O O2 . C A 1 17 ? 22.184 73.132 21.219 1.00 30.13 ? 15 C A O2 1 +ATOM 314 N N3 . C A 1 17 ? 21.556 71.217 20.263 1.00 29.76 ? 15 C A N3 1 +ATOM 315 C C4 . C A 1 17 ? 20.944 70.601 19.262 1.00 29.27 ? 15 C A C4 1 +ATOM 316 N N4 . C A 1 17 ? 20.948 69.255 19.278 1.00 26.82 ? 15 C A N4 1 +ATOM 317 C C5 . C A 1 17 ? 20.297 71.333 18.241 1.00 30.98 ? 15 C A C5 1 +ATOM 318 C C6 . C A 1 17 ? 20.306 72.668 18.287 1.00 31.90 ? 15 C A C6 1 +ATOM 319 P P . G A 1 18 ? 24.080 75.927 15.978 1.00 38.21 ? 16 G A P 1 +ATOM 320 O OP1 . G A 1 18 ? 24.628 77.150 15.362 1.00 45.79 ? 16 G A OP1 1 +ATOM 321 O OP2 . G A 1 18 ? 23.854 74.770 15.054 1.00 40.90 ? 16 G A OP2 1 +ATOM 322 O "O5'" . G A 1 18 ? 25.031 75.477 17.151 1.00 30.84 ? 16 G A "O5'" 1 +ATOM 323 C "C5'" . G A 1 18 ? 25.483 76.418 18.116 1.00 35.11 ? 16 G A "C5'" 1 +ATOM 324 C "C4'" . G A 1 18 ? 26.256 75.751 19.223 1.00 35.00 ? 16 G A "C4'" 1 +ATOM 325 O "O4'" . G A 1 18 ? 25.403 74.900 20.043 1.00 35.57 ? 16 G A "O4'" 1 +ATOM 326 C "C3'" . G A 1 18 ? 27.379 74.824 18.815 1.00 32.09 ? 16 G A "C3'" 1 +ATOM 327 O "O3'" . G A 1 18 ? 28.521 75.544 18.402 1.00 35.94 ? 16 G A "O3'" 1 +ATOM 328 C "C2'" . G A 1 18 ? 27.609 74.061 20.110 1.00 30.14 ? 16 G A "C2'" 1 +ATOM 329 O "O2'" . G A 1 18 ? 28.221 74.922 21.055 1.00 32.06 ? 16 G A "O2'" 1 +ATOM 330 C "C1'" . G A 1 18 ? 26.177 73.856 20.585 1.00 32.37 ? 16 G A "C1'" 1 +ATOM 331 N N9 . G A 1 18 ? 25.625 72.618 20.058 1.00 34.52 ? 16 G A N9 1 +ATOM 332 C C8 . G A 1 18 ? 24.813 72.587 18.974 1.00 31.47 ? 16 G A C8 1 +ATOM 333 N N7 . G A 1 18 ? 24.477 71.355 18.734 1.00 27.77 ? 16 G A N7 1 +ATOM 334 C C5 . G A 1 18 ? 25.096 70.596 19.689 1.00 28.34 ? 16 G A C5 1 +ATOM 335 C C6 . G A 1 18 ? 25.026 69.201 19.884 1.00 26.25 ? 16 G A C6 1 +ATOM 336 O O6 . G A 1 18 ? 24.358 68.434 19.173 1.00 27.79 ? 16 G A O6 1 +ATOM 337 N N1 . G A 1 18 ? 25.779 68.793 20.970 1.00 27.34 ? 16 G A N1 1 +ATOM 338 C C2 . G A 1 18 ? 26.518 69.623 21.753 1.00 29.89 ? 16 G A C2 1 +ATOM 339 N N2 . G A 1 18 ? 27.220 69.063 22.753 1.00 28.25 ? 16 G A N2 1 +ATOM 340 N N3 . G A 1 18 ? 26.559 70.943 21.584 1.00 30.12 ? 16 G A N3 1 +ATOM 341 C C4 . G A 1 18 ? 25.833 71.345 20.522 1.00 28.00 ? 16 G A C4 1 +ATOM 342 P P . A A 1 19 ? 29.618 74.870 17.455 1.00 37.63 ? 17 A A P 1 +ATOM 343 O OP1 . A A 1 19 ? 30.584 75.959 17.140 1.00 43.59 ? 17 A A OP1 1 +ATOM 344 O OP2 . A A 1 19 ? 29.038 74.059 16.385 1.00 30.06 ? 17 A A OP2 1 +ATOM 345 O "O5'" . A A 1 19 ? 30.267 73.744 18.372 1.00 34.99 ? 17 A A "O5'" 1 +ATOM 346 C "C5'" . A A 1 19 ? 31.022 74.091 19.525 1.00 38.87 ? 17 A A "C5'" 1 +ATOM 347 C "C4'" . A A 1 19 ? 31.452 72.845 20.266 1.00 35.04 ? 17 A A "C4'" 1 +ATOM 348 O "O4'" . A A 1 19 ? 30.295 72.114 20.752 1.00 38.78 ? 17 A A "O4'" 1 +ATOM 349 C "C3'" . A A 1 19 ? 32.177 71.813 19.424 1.00 34.44 ? 17 A A "C3'" 1 +ATOM 350 O "O3'" . A A 1 19 ? 33.535 72.170 19.208 1.00 47.53 ? 17 A A "O3'" 1 +ATOM 351 C "C2'" . A A 1 19 ? 32.013 70.558 20.262 1.00 34.65 ? 17 A A "C2'" 1 +ATOM 352 O "O2'" . A A 1 19 ? 32.862 70.623 21.396 1.00 36.69 ? 17 A A "O2'" 1 +ATOM 353 C "C1'" . A A 1 19 ? 30.581 70.720 20.757 1.00 34.52 ? 17 A A "C1'" 1 +ATOM 354 N N9 . A A 1 19 ? 29.624 70.048 19.850 1.00 31.42 ? 17 A A N9 1 +ATOM 355 C C8 . A A 1 19 ? 28.928 70.662 18.836 1.00 33.30 ? 17 A A C8 1 +ATOM 356 N N7 . A A 1 19 ? 28.146 69.840 18.169 1.00 31.94 ? 17 A A N7 1 +ATOM 357 C C5 . A A 1 19 ? 28.345 68.632 18.798 1.00 34.30 ? 17 A A C5 1 +ATOM 358 C C6 . A A 1 19 ? 27.797 67.379 18.550 1.00 32.64 ? 17 A A C6 1 +ATOM 359 N N6 . A A 1 19 ? 26.923 67.169 17.584 1.00 30.91 ? 17 A A N6 1 +ATOM 360 N N1 . A A 1 19 ? 28.179 66.347 19.322 1.00 35.45 ? 17 A A N1 1 +ATOM 361 C C2 . A A 1 19 ? 29.076 66.611 20.285 1.00 33.47 ? 17 A A C2 1 +ATOM 362 N N3 . A A 1 19 ? 29.667 67.751 20.633 1.00 35.30 ? 17 A A N3 1 +ATOM 363 C C4 . A A 1 19 ? 29.265 68.737 19.820 1.00 33.31 ? 17 A A C4 1 +ATOM 364 P P . G A 1 20 ? 34.301 71.785 17.843 1.00 51.85 ? 18 G A P 1 +ATOM 365 O OP1 . G A 1 20 ? 35.628 72.402 18.039 1.00 50.67 ? 18 G A OP1 1 +ATOM 366 O OP2 . G A 1 20 ? 33.519 72.103 16.618 1.00 44.99 ? 18 G A OP2 1 +ATOM 367 O "O5'" . G A 1 20 ? 34.415 70.212 17.914 1.00 40.80 ? 18 G A "O5'" 1 +ATOM 368 C "C5'" . G A 1 20 ? 35.342 69.610 18.800 1.00 46.68 ? 18 G A "C5'" 1 +ATOM 369 C "C4'" . G A 1 20 ? 35.064 68.146 19.004 1.00 43.70 ? 18 G A "C4'" 1 +ATOM 370 O "O4'" . G A 1 20 ? 33.692 67.977 19.443 1.00 42.84 ? 18 G A "O4'" 1 +ATOM 371 C "C3'" . G A 1 20 ? 35.177 67.217 17.795 1.00 45.66 ? 18 G A "C3'" 1 +ATOM 372 O "O3'" . G A 1 20 ? 36.516 66.862 17.459 1.00 55.77 ? 18 G A "O3'" 1 +ATOM 373 C "C2'" . G A 1 20 ? 34.331 66.026 18.238 1.00 46.56 ? 18 G A "C2'" 1 +ATOM 374 O "O2'" . G A 1 20 ? 35.038 65.186 19.146 1.00 46.08 ? 18 G A "O2'" 1 +ATOM 375 C "C1'" . G A 1 20 ? 33.194 66.733 18.997 1.00 42.57 ? 18 G A "C1'" 1 +ATOM 376 N N9 . G A 1 20 ? 32.093 66.997 18.069 1.00 40.44 ? 18 G A N9 1 +ATOM 377 C C8 . G A 1 20 ? 31.741 68.181 17.461 1.00 39.36 ? 18 G A C8 1 +ATOM 378 N N7 . G A 1 20 ? 30.727 68.002 16.637 1.00 44.59 ? 18 G A N7 1 +ATOM 379 C C5 . G A 1 20 ? 30.443 66.634 16.687 1.00 36.40 ? 18 G A C5 1 +ATOM 380 C C6 . G A 1 20 ? 29.502 65.822 16.025 1.00 40.73 ? 18 G A C6 1 +ATOM 381 O O6 . G A 1 20 ? 28.627 66.109 15.208 1.00 43.08 ? 18 G A O6 1 +ATOM 382 N N1 . G A 1 20 ? 29.623 64.479 16.398 1.00 44.62 ? 18 G A N1 1 +ATOM 383 C C2 . G A 1 20 ? 30.554 63.982 17.283 1.00 40.56 ? 18 G A C2 1 +ATOM 384 N N2 . G A 1 20 ? 30.499 62.671 17.503 1.00 40.97 ? 18 G A N2 1 +ATOM 385 N N3 . G A 1 20 ? 31.432 64.724 17.914 1.00 42.93 ? 18 G A N3 1 +ATOM 386 C C4 . G A 1 20 ? 31.314 66.010 17.567 1.00 38.77 ? 18 G A C4 1 +ATOM 387 P P . G A 1 21 ? 36.960 66.550 15.934 1.00 48.24 ? 19 G A P 1 +ATOM 388 O OP1 . G A 1 21 ? 38.440 66.453 16.014 1.00 58.88 ? 19 G A OP1 1 +ATOM 389 O OP2 . G A 1 21 ? 36.418 67.536 14.974 1.00 45.86 ? 19 G A OP2 1 +ATOM 390 O "O5'" . G A 1 21 ? 36.308 65.157 15.567 1.00 41.19 ? 19 G A "O5'" 1 +ATOM 391 C "C5'" . G A 1 21 ? 36.480 64.004 16.376 1.00 44.68 ? 19 G A "C5'" 1 +ATOM 392 C "C4'" . G A 1 21 ? 35.632 62.875 15.870 1.00 52.36 ? 19 G A "C4'" 1 +ATOM 393 O "O4'" . G A 1 21 ? 34.239 63.155 16.193 1.00 51.26 ? 19 G A "O4'" 1 +ATOM 394 C "C3'" . G A 1 21 ? 35.619 62.671 14.359 1.00 54.01 ? 19 G A "C3'" 1 +ATOM 395 O "O3'" . G A 1 21 ? 36.750 61.957 13.866 1.00 60.58 ? 19 G A "O3'" 1 +ATOM 396 C "C2'" . G A 1 21 ? 34.286 61.961 14.144 1.00 49.01 ? 19 G A "C2'" 1 +ATOM 397 O "O2'" . G A 1 21 ? 34.371 60.608 14.560 1.00 58.97 ? 19 G A "O2'" 1 +ATOM 398 C "C1'" . G A 1 21 ? 33.401 62.685 15.157 1.00 48.65 ? 19 G A "C1'" 1 +ATOM 399 N N9 . G A 1 21 ? 32.717 63.850 14.575 1.00 44.92 ? 19 G A N9 1 +ATOM 400 C C8 . G A 1 21 ? 33.056 65.170 14.762 1.00 40.07 ? 19 G A C8 1 +ATOM 401 N N7 . G A 1 21 ? 32.241 65.953 14.108 1.00 43.19 ? 19 G A N7 1 +ATOM 402 C C5 . G A 1 21 ? 31.341 65.102 13.490 1.00 43.32 ? 19 G A C5 1 +ATOM 403 C C6 . G A 1 21 ? 30.234 65.372 12.659 1.00 39.52 ? 19 G A C6 1 +ATOM 404 O O6 . G A 1 21 ? 29.799 66.463 12.296 1.00 40.96 ? 19 G A O6 1 +ATOM 405 N N1 . G A 1 21 ? 29.599 64.206 12.236 1.00 41.42 ? 19 G A N1 1 +ATOM 406 C C2 . G A 1 21 ? 29.987 62.938 12.584 1.00 41.78 ? 19 G A C2 1 +ATOM 407 N N2 . G A 1 21 ? 29.269 61.940 12.074 1.00 40.68 ? 19 G A N2 1 +ATOM 408 N N3 . G A 1 21 ? 31.015 62.674 13.361 1.00 42.91 ? 19 G A N3 1 +ATOM 409 C C4 . G A 1 21 ? 31.637 63.794 13.767 1.00 40.56 ? 19 G A C4 1 +ATOM 410 P P . U A 1 22 ? 37.341 62.199 12.371 1.00 55.28 ? 20 U A P 1 +ATOM 411 O OP1 . U A 1 22 ? 38.496 61.259 12.265 1.00 62.05 ? 20 U A OP1 1 +ATOM 412 O OP2 . U A 1 22 ? 37.592 63.614 12.053 1.00 44.14 ? 20 U A OP2 1 +ATOM 413 O "O5'" . U A 1 22 ? 36.213 61.700 11.365 1.00 47.65 ? 20 U A "O5'" 1 +ATOM 414 C "C5'" . U A 1 22 ? 35.750 60.362 11.338 1.00 47.12 ? 20 U A "C5'" 1 +ATOM 415 C "C4'" . U A 1 22 ? 34.499 60.234 10.490 1.00 52.37 ? 20 U A "C4'" 1 +ATOM 416 O "O4'" . U A 1 22 ? 33.406 60.990 11.085 1.00 50.47 ? 20 U A "O4'" 1 +ATOM 417 C "C3'" . U A 1 22 ? 34.589 60.774 9.066 1.00 53.75 ? 20 U A "C3'" 1 +ATOM 418 O "O3'" . U A 1 22 ? 35.190 59.852 8.171 1.00 66.43 ? 20 U A "O3'" 1 +ATOM 419 C "C2'" . U A 1 22 ? 33.136 61.065 8.719 1.00 57.69 ? 20 U A "C2'" 1 +ATOM 420 O "O2'" . U A 1 22 ? 32.441 59.873 8.378 1.00 60.35 ? 20 U A "O2'" 1 +ATOM 421 C "C1'" . U A 1 22 ? 32.593 61.547 10.062 1.00 50.41 ? 20 U A "C1'" 1 +ATOM 422 N N1 . U A 1 22 ? 32.601 63.021 10.182 1.00 44.30 ? 20 U A N1 1 +ATOM 423 C C2 . U A 1 22 ? 31.548 63.694 9.592 1.00 44.45 ? 20 U A C2 1 +ATOM 424 O O2 . U A 1 22 ? 30.650 63.123 8.983 1.00 46.14 ? 20 U A O2 1 +ATOM 425 N N3 . U A 1 22 ? 31.565 65.061 9.752 1.00 41.41 ? 20 U A N3 1 +ATOM 426 C C4 . U A 1 22 ? 32.512 65.776 10.450 1.00 41.89 ? 20 U A C4 1 +ATOM 427 O O4 . U A 1 22 ? 32.404 67.004 10.488 1.00 42.86 ? 20 U A O4 1 +ATOM 428 C C5 . U A 1 22 ? 33.608 65.004 10.999 1.00 46.41 ? 20 U A C5 1 +ATOM 429 C C6 . U A 1 22 ? 33.615 63.670 10.861 1.00 45.66 ? 20 U A C6 1 +ATOM 430 P P . C A 1 23 ? 36.093 60.365 6.943 1.00 63.21 ? 21 C A P 1 +ATOM 431 O OP1 . C A 1 23 ? 36.727 59.140 6.388 1.00 69.89 ? 21 C A OP1 1 +ATOM 432 O OP2 . C A 1 23 ? 36.977 61.491 7.398 1.00 54.71 ? 21 C A OP2 1 +ATOM 433 O "O5'" . C A 1 23 ? 35.038 60.843 5.855 1.00 57.62 ? 21 C A "O5'" 1 +ATOM 434 C "C5'" . C A 1 23 ? 34.166 59.907 5.239 1.00 56.94 ? 21 C A "C5'" 1 +ATOM 435 C "C4'" . C A 1 23 ? 33.063 60.611 4.507 1.00 59.64 ? 21 C A "C4'" 1 +ATOM 436 O "O4'" . C A 1 23 ? 32.292 61.394 5.453 1.00 59.69 ? 21 C A "O4'" 1 +ATOM 437 C "C3'" . C A 1 23 ? 33.507 61.628 3.468 1.00 60.53 ? 21 C A "C3'" 1 +ATOM 438 O "O3'" . C A 1 23 ? 33.856 61.048 2.218 1.00 65.96 ? 21 C A "O3'" 1 +ATOM 439 C "C2'" . C A 1 23 ? 32.311 62.554 3.382 1.00 58.61 ? 21 C A "C2'" 1 +ATOM 440 O "O2'" . C A 1 23 ? 31.294 61.965 2.586 1.00 60.28 ? 21 C A "O2'" 1 +ATOM 441 C "C1'" . C A 1 23 ? 31.846 62.583 4.843 1.00 57.47 ? 21 C A "C1'" 1 +ATOM 442 N N1 . C A 1 23 ? 32.391 63.742 5.597 1.00 50.66 ? 21 C A N1 1 +ATOM 443 C C2 . C A 1 23 ? 31.801 64.967 5.366 1.00 48.26 ? 21 C A C2 1 +ATOM 444 O O2 . C A 1 23 ? 30.859 65.002 4.552 1.00 55.07 ? 21 C A O2 1 +ATOM 445 N N3 . C A 1 23 ? 32.233 66.066 6.020 1.00 47.77 ? 21 C A N3 1 +ATOM 446 C C4 . C A 1 23 ? 33.243 65.960 6.874 1.00 45.29 ? 21 C A C4 1 +ATOM 447 N N4 . C A 1 23 ? 33.630 67.074 7.467 1.00 42.60 ? 21 C A N4 1 +ATOM 448 C C5 . C A 1 23 ? 33.895 64.722 7.134 1.00 49.39 ? 21 C A C5 1 +ATOM 449 C C6 . C A 1 23 ? 33.434 63.641 6.474 1.00 54.04 ? 21 C A C6 1 +ATOM 450 P P . U A 1 24 ? 35.110 61.615 1.376 1.00 66.46 ? 22 U A P 1 +ATOM 451 O OP1 . U A 1 24 ? 35.419 60.578 0.351 1.00 73.67 ? 22 U A OP1 1 +ATOM 452 O OP2 . U A 1 24 ? 36.178 62.046 2.327 1.00 63.69 ? 22 U A OP2 1 +ATOM 453 O "O5'" . U A 1 24 ? 34.550 62.930 0.663 1.00 55.03 ? 22 U A "O5'" 1 +ATOM 454 C "C5'" . U A 1 24 ? 33.353 62.881 -0.098 1.00 56.45 ? 22 U A "C5'" 1 +ATOM 455 C "C4'" . U A 1 24 ? 32.802 64.254 -0.385 1.00 54.60 ? 22 U A "C4'" 1 +ATOM 456 O "O4'" . U A 1 24 ? 32.159 64.795 0.798 1.00 53.54 ? 22 U A "O4'" 1 +ATOM 457 C "C3'" . U A 1 24 ? 33.816 65.317 -0.763 1.00 54.19 ? 22 U A "C3'" 1 +ATOM 458 O "O3'" . U A 1 24 ? 34.236 65.246 -2.107 1.00 59.49 ? 22 U A "O3'" 1 +ATOM 459 C "C2'" . U A 1 24 ? 33.078 66.604 -0.441 1.00 55.17 ? 22 U A "C2'" 1 +ATOM 460 O "O2'" . U A 1 24 ? 32.133 66.903 -1.452 1.00 55.04 ? 22 U A "O2'" 1 +ATOM 461 C "C1'" . U A 1 24 ? 32.334 66.202 0.835 1.00 52.44 ? 22 U A "C1'" 1 +ATOM 462 N N1 . U A 1 24 ? 33.153 66.548 2.016 1.00 49.87 ? 22 U A N1 1 +ATOM 463 C C2 . U A 1 24 ? 33.084 67.868 2.387 1.00 47.36 ? 22 U A C2 1 +ATOM 464 O O2 . U A 1 24 ? 32.368 68.664 1.816 1.00 46.04 ? 22 U A O2 1 +ATOM 465 N N3 . U A 1 24 ? 33.862 68.207 3.451 1.00 46.09 ? 22 U A N3 1 +ATOM 466 C C4 . U A 1 24 ? 34.685 67.357 4.160 1.00 45.95 ? 22 U A C4 1 +ATOM 467 O O4 . U A 1 24 ? 35.313 67.839 5.101 1.00 44.81 ? 22 U A O4 1 +ATOM 468 C C5 . U A 1 24 ? 34.721 65.995 3.714 1.00 46.64 ? 22 U A C5 1 +ATOM 469 C C6 . U A 1 24 ? 33.974 65.642 2.662 1.00 49.12 ? 22 U A C6 1 +ATOM 470 P P . G A 1 25 ? 35.769 65.577 -2.467 1.00 58.93 ? 23 G A P 1 +ATOM 471 O OP1 . G A 1 25 ? 35.902 65.081 -3.867 1.00 66.57 ? 23 G A OP1 1 +ATOM 472 O OP2 . G A 1 25 ? 36.689 65.093 -1.383 1.00 55.19 ? 23 G A OP2 1 +ATOM 473 O "O5'" . G A 1 25 ? 35.836 67.169 -2.493 1.00 46.50 ? 23 G A "O5'" 1 +ATOM 474 C "C5'" . G A 1 25 ? 35.025 67.869 -3.411 1.00 47.68 ? 23 G A "C5'" 1 +ATOM 475 C "C4'" . G A 1 25 ? 34.848 69.302 -3.010 1.00 55.68 ? 23 G A "C4'" 1 +ATOM 476 O "O4'" . G A 1 25 ? 34.237 69.399 -1.694 1.00 49.69 ? 23 G A "O4'" 1 +ATOM 477 C "C3'" . G A 1 25 ? 36.125 70.112 -2.878 1.00 47.29 ? 23 G A "C3'" 1 +ATOM 478 O "O3'" . G A 1 25 ? 36.656 70.501 -4.140 1.00 55.68 ? 23 G A "O3'" 1 +ATOM 479 C "C2'" . G A 1 25 ? 35.662 71.279 -2.015 1.00 50.45 ? 23 G A "C2'" 1 +ATOM 480 O "O2'" . G A 1 25 ? 34.907 72.200 -2.784 1.00 50.60 ? 23 G A "O2'" 1 +ATOM 481 C "C1'" . G A 1 25 ? 34.701 70.572 -1.052 1.00 50.79 ? 23 G A "C1'" 1 +ATOM 482 N N9 . G A 1 25 ? 35.402 70.206 0.189 1.00 47.02 ? 23 G A N9 1 +ATOM 483 C C8 . G A 1 25 ? 35.846 68.975 0.592 1.00 43.93 ? 23 G A C8 1 +ATOM 484 N N7 . G A 1 25 ? 36.458 69.047 1.751 1.00 43.97 ? 23 G A N7 1 +ATOM 485 C C5 . G A 1 25 ? 36.398 70.395 2.099 1.00 44.05 ? 23 G A C5 1 +ATOM 486 C C6 . G A 1 25 ? 36.877 71.048 3.244 1.00 43.83 ? 23 G A C6 1 +ATOM 487 O O6 . G A 1 25 ? 37.457 70.474 4.176 1.00 43.12 ? 23 G A O6 1 +ATOM 488 N N1 . G A 1 25 ? 36.617 72.428 3.226 1.00 44.98 ? 23 G A N1 1 +ATOM 489 C C2 . G A 1 25 ? 35.949 73.076 2.207 1.00 48.95 ? 23 G A C2 1 +ATOM 490 N N2 . G A 1 25 ? 35.761 74.402 2.321 1.00 49.60 ? 23 G A N2 1 +ATOM 491 N N3 . G A 1 25 ? 35.484 72.462 1.128 1.00 45.78 ? 23 G A N3 1 +ATOM 492 C C4 . G A 1 25 ? 35.757 71.131 1.148 1.00 45.00 ? 23 G A C4 1 +ATOM 493 P P . U A 1 26 ? 38.230 70.842 -4.304 1.00 55.35 ? 24 U A P 1 +ATOM 494 O OP1 . U A 1 26 ? 38.528 71.105 -5.730 1.00 61.28 ? 24 U A OP1 1 +ATOM 495 O OP2 . U A 1 26 ? 38.955 69.780 -3.568 1.00 48.97 ? 24 U A OP2 1 +ATOM 496 O "O5'" . U A 1 26 ? 38.434 72.222 -3.536 1.00 48.68 ? 24 U A "O5'" 1 +ATOM 497 C "C5'" . U A 1 26 ? 37.771 73.413 -3.938 1.00 53.74 ? 24 U A "C5'" 1 +ATOM 498 C "C4'" . U A 1 26 ? 38.025 74.508 -2.938 1.00 51.79 ? 24 U A "C4'" 1 +ATOM 499 O "O4'" . U A 1 26 ? 37.552 74.079 -1.639 1.00 54.05 ? 24 U A "O4'" 1 +ATOM 500 C "C3'" . U A 1 26 ? 39.485 74.834 -2.687 1.00 54.48 ? 24 U A "C3'" 1 +ATOM 501 O "O3'" . U A 1 26 ? 40.045 75.676 -3.677 1.00 57.33 ? 24 U A "O3'" 1 +ATOM 502 C "C2'" . U A 1 26 ? 39.461 75.446 -1.291 1.00 54.11 ? 24 U A "C2'" 1 +ATOM 503 O "O2'" . U A 1 26 ? 39.031 76.798 -1.337 1.00 60.55 ? 24 U A "O2'" 1 +ATOM 504 C "C1'" . U A 1 26 ? 38.362 74.628 -0.622 1.00 51.11 ? 24 U A "C1'" 1 +ATOM 505 N N1 . U A 1 26 ? 38.881 73.521 0.207 1.00 49.01 ? 24 U A N1 1 +ATOM 506 C C2 . U A 1 26 ? 39.372 73.838 1.462 1.00 50.02 ? 24 U A C2 1 +ATOM 507 O O2 . U A 1 26 ? 39.421 74.984 1.899 1.00 54.42 ? 24 U A O2 1 +ATOM 508 N N3 . U A 1 26 ? 39.800 72.770 2.192 1.00 45.82 ? 24 U A N3 1 +ATOM 509 C C4 . U A 1 26 ? 39.777 71.452 1.794 1.00 45.41 ? 24 U A C4 1 +ATOM 510 O O4 . U A 1 26 ? 40.202 70.592 2.561 1.00 51.84 ? 24 U A O4 1 +ATOM 511 C C5 . U A 1 26 ? 39.261 71.205 0.476 1.00 48.64 ? 24 U A C5 1 +ATOM 512 C C6 . U A 1 26 ? 38.831 72.230 -0.259 1.00 48.74 ? 24 U A C6 1 +ATOM 513 P P . C A 1 27 ? 41.624 75.593 -3.991 1.00 55.65 ? 25 C A P 1 +ATOM 514 O OP1 . C A 1 27 ? 41.834 76.484 -5.165 1.00 62.49 ? 25 C A OP1 1 +ATOM 515 O OP2 . C A 1 27 ? 42.046 74.184 -4.039 1.00 48.33 ? 25 C A OP2 1 +ATOM 516 O "O5'" . C A 1 27 ? 42.291 76.272 -2.714 1.00 55.89 ? 25 C A "O5'" 1 +ATOM 517 C "C5'" . C A 1 27 ? 42.028 77.628 -2.392 1.00 56.43 ? 25 C A "C5'" 1 +ATOM 518 C "C4'" . C A 1 27 ? 42.662 77.980 -1.076 1.00 56.17 ? 25 C A "C4'" 1 +ATOM 519 O "O4'" . C A 1 27 ? 42.020 77.218 -0.024 1.00 60.64 ? 25 C A "O4'" 1 +ATOM 520 C "C3'" . C A 1 27 ? 44.127 77.604 -0.953 1.00 61.24 ? 25 C A "C3'" 1 +ATOM 521 O "O3'" . C A 1 27 ? 44.986 78.560 -1.556 1.00 66.65 ? 25 C A "O3'" 1 +ATOM 522 C "C2'" . C A 1 27 ? 44.307 77.458 0.555 1.00 59.86 ? 25 C A "C2'" 1 +ATOM 523 O "O2'" . C A 1 27 ? 44.430 78.732 1.174 1.00 68.20 ? 25 C A "O2'" 1 +ATOM 524 C "C1'" . C A 1 27 ? 42.961 76.862 0.962 1.00 55.56 ? 25 C A "C1'" 1 +ATOM 525 N N1 . C A 1 27 ? 43.017 75.391 1.056 1.00 56.01 ? 25 C A N1 1 +ATOM 526 C C2 . C A 1 27 ? 43.354 74.867 2.305 1.00 55.29 ? 25 C A C2 1 +ATOM 527 O O2 . C A 1 27 ? 43.550 75.683 3.214 1.00 53.30 ? 25 C A O2 1 +ATOM 528 N N3 . C A 1 27 ? 43.440 73.525 2.478 1.00 55.30 ? 25 C A N3 1 +ATOM 529 C C4 . C A 1 27 ? 43.203 72.719 1.431 1.00 55.64 ? 25 C A C4 1 +ATOM 530 N N4 . C A 1 27 ? 43.277 71.393 1.607 1.00 47.50 ? 25 C A N4 1 +ATOM 531 C C5 . C A 1 27 ? 42.872 73.245 0.146 1.00 55.12 ? 25 C A C5 1 +ATOM 532 C C6 . C A 1 27 ? 42.788 74.570 -0.008 1.00 53.78 ? 25 C A C6 1 +ATOM 533 P P . U A 1 28 ? 46.466 78.145 -2.029 1.00 66.09 ? 26 U A P 1 +ATOM 534 O OP1 . U A 1 28 ? 47.202 77.545 -0.878 1.00 65.18 ? 26 U A OP1 1 +ATOM 535 O OP2 . U A 1 28 ? 47.007 79.338 -2.743 1.00 68.86 ? 26 U A OP2 1 +ATOM 536 O "O5'" . U A 1 28 ? 46.244 76.957 -3.064 1.00 58.28 ? 26 U A "O5'" 1 +ATOM 537 C "C5'" . U A 1 28 ? 47.339 76.371 -3.750 1.00 62.54 ? 26 U A "C5'" 1 +ATOM 538 C "C4'" . U A 1 28 ? 47.117 74.902 -3.988 1.00 64.53 ? 26 U A "C4'" 1 +ATOM 539 O "O4'" . U A 1 28 ? 47.493 74.159 -2.795 1.00 62.22 ? 26 U A "O4'" 1 +ATOM 540 C "C3'" . U A 1 28 ? 45.677 74.494 -4.308 1.00 62.95 ? 26 U A "C3'" 1 +ATOM 541 O "O3'" . U A 1 28 ? 45.716 73.340 -5.142 1.00 59.01 ? 26 U A "O3'" 1 +ATOM 542 C "C2'" . U A 1 28 ? 45.145 74.073 -2.942 1.00 60.81 ? 26 U A "C2'" 1 +ATOM 543 O "O2'" . U A 1 28 ? 44.048 73.183 -2.987 1.00 58.93 ? 26 U A "O2'" 1 +ATOM 544 C "C1'" . U A 1 28 ? 46.385 73.406 -2.337 1.00 64.24 ? 26 U A "C1'" 1 +ATOM 545 N N1 . U A 1 28 ? 46.419 73.394 -0.869 1.00 60.81 ? 26 U A N1 1 +ATOM 546 C C2 . U A 1 28 ? 46.308 72.151 -0.281 1.00 60.88 ? 26 U A C2 1 +ATOM 547 O O2 . U A 1 28 ? 46.176 71.123 -0.935 1.00 62.33 ? 26 U A O2 1 +ATOM 548 N N3 . U A 1 28 ? 46.346 72.156 1.092 1.00 56.69 ? 26 U A N3 1 +ATOM 549 C C4 . U A 1 28 ? 46.479 73.259 1.900 1.00 59.61 ? 26 U A C4 1 +ATOM 550 O O4 . U A 1 28 ? 46.505 73.081 3.120 1.00 59.34 ? 26 U A O4 1 +ATOM 551 C C5 . U A 1 28 ? 46.582 74.517 1.207 1.00 59.41 ? 26 U A C5 1 +ATOM 552 C C6 . U A 1 28 ? 46.551 74.547 -0.131 1.00 60.15 ? 26 U A C6 1 +ATOM 553 P P . C A 1 29 ? 45.732 73.472 -6.743 1.00 70.74 ? 27 C A P 1 +ATOM 554 O OP1 . C A 1 29 ? 45.116 74.761 -7.138 1.00 64.19 ? 27 C A OP1 1 +ATOM 555 O OP2 . C A 1 29 ? 45.294 72.145 -7.262 1.00 66.26 ? 27 C A OP2 1 +ATOM 556 O "O5'" . C A 1 29 ? 47.273 73.643 -7.118 1.00 70.47 ? 27 C A "O5'" 1 +ATOM 557 C "C5'" . C A 1 29 ? 48.209 72.592 -6.912 1.00 70.75 ? 27 C A "C5'" 1 +ATOM 558 C "C4'" . C A 1 29 ? 49.610 73.135 -6.817 1.00 72.52 ? 27 C A "C4'" 1 +ATOM 559 O "O4'" . C A 1 29 ? 49.828 73.711 -5.496 1.00 74.80 ? 27 C A "O4'" 1 +ATOM 560 C "C3'" . C A 1 29 ? 50.708 72.101 -7.010 1.00 72.16 ? 27 C A "C3'" 1 +ATOM 561 O "O3'" . C A 1 29 ? 51.820 72.755 -7.614 1.00 75.22 ? 27 C A "O3'" 1 +ATOM 562 C "C2'" . C A 1 29 ? 51.034 71.696 -5.574 1.00 73.90 ? 27 C A "C2'" 1 +ATOM 563 O "O2'" . C A 1 29 ? 52.303 71.092 -5.358 1.00 69.18 ? 27 C A "O2'" 1 +ATOM 564 C "C1'" . C A 1 29 ? 50.879 73.023 -4.838 1.00 72.37 ? 27 C A "C1'" 1 +ATOM 565 N N1 . C A 1 29 ? 50.508 72.832 -3.430 1.00 72.28 ? 27 C A N1 1 +ATOM 566 C C2 . C A 1 29 ? 50.578 73.900 -2.537 1.00 72.36 ? 27 C A C2 1 +ATOM 567 O O2 . C A 1 29 ? 50.908 75.031 -2.962 1.00 69.90 ? 27 C A O2 1 +ATOM 568 N N3 . C A 1 29 ? 50.240 73.658 -1.238 1.00 72.64 ? 27 C A N3 1 +ATOM 569 C C4 . C A 1 29 ? 49.867 72.432 -0.820 1.00 74.24 ? 27 C A C4 1 +ATOM 570 N N4 . C A 1 29 ? 49.556 72.265 0.479 1.00 71.63 ? 27 C A N4 1 +ATOM 571 C C5 . C A 1 29 ? 49.801 71.323 -1.722 1.00 72.51 ? 27 C A C5 1 +ATOM 572 C C6 . C A 1 29 ? 50.132 71.576 -2.997 1.00 74.36 ? 27 C A C6 1 +ATOM 573 P P . G A 1 30 ? 52.057 72.599 -9.194 1.00 68.31 ? 28 G A P 1 +ATOM 574 O OP1 . G A 1 30 ? 53.227 73.460 -9.542 1.00 66.10 ? 28 G A OP1 1 +ATOM 575 O OP2 . G A 1 30 ? 50.758 72.794 -9.909 1.00 67.89 ? 28 G A OP2 1 +ATOM 576 O "O5'" . G A 1 30 ? 52.405 71.056 -9.332 1.00 56.72 ? 28 G A "O5'" 1 +ATOM 577 C "C5'" . G A 1 30 ? 52.553 70.434 -10.592 1.00 62.59 ? 28 G A "C5'" 1 +ATOM 578 C "C4'" . G A 1 30 ? 53.029 69.024 -10.402 1.00 63.21 ? 28 G A "C4'" 1 +ATOM 579 O "O4'" . G A 1 30 ? 54.433 69.042 -10.028 1.00 65.07 ? 28 G A "O4'" 1 +ATOM 580 C "C3'" . G A 1 30 ? 52.337 68.294 -9.266 1.00 62.23 ? 28 G A "C3'" 1 +ATOM 581 O "O3'" . G A 1 30 ? 51.120 67.705 -9.675 1.00 67.18 ? 28 G A "O3'" 1 +ATOM 582 C "C2'" . G A 1 30 ? 53.389 67.296 -8.791 1.00 63.31 ? 28 G A "C2'" 1 +ATOM 583 O "O2'" . G A 1 30 ? 53.398 66.118 -9.583 1.00 59.86 ? 28 G A "O2'" 1 +ATOM 584 C "C1'" . G A 1 30 ? 54.684 68.079 -9.023 1.00 62.56 ? 28 G A "C1'" 1 +ATOM 585 N N9 . G A 1 30 ? 55.107 68.799 -7.804 1.00 64.83 ? 28 G A N9 1 +ATOM 586 C C8 . G A 1 30 ? 55.119 70.163 -7.602 1.00 62.63 ? 28 G A C8 1 +ATOM 587 N N7 . G A 1 30 ? 55.550 70.500 -6.419 1.00 59.86 ? 28 G A N7 1 +ATOM 588 C C5 . G A 1 30 ? 55.831 69.282 -5.802 1.00 64.93 ? 28 G A C5 1 +ATOM 589 C C6 . G A 1 30 ? 56.339 68.998 -4.500 1.00 62.48 ? 28 G A C6 1 +ATOM 590 O O6 . G A 1 30 ? 56.619 69.812 -3.612 1.00 61.80 ? 28 G A O6 1 +ATOM 591 N N1 . G A 1 30 ? 56.478 67.630 -4.276 1.00 62.51 ? 28 G A N1 1 +ATOM 592 C C2 . G A 1 30 ? 56.186 66.650 -5.207 1.00 66.27 ? 28 G A C2 1 +ATOM 593 N N2 . G A 1 30 ? 56.389 65.377 -4.845 1.00 62.77 ? 28 G A N2 1 +ATOM 594 N N3 . G A 1 30 ? 55.721 66.899 -6.426 1.00 64.18 ? 28 G A N3 1 +ATOM 595 C C4 . G A 1 30 ? 55.565 68.226 -6.648 1.00 65.86 ? 28 G A C4 1 +ATOM 596 P P . A A 1 31 ? 49.859 67.651 -8.681 1.00 63.46 ? 29 A A P 1 +ATOM 597 O OP1 . A A 1 31 ? 48.749 67.021 -9.453 1.00 73.46 ? 29 A A OP1 1 +ATOM 598 O OP2 . A A 1 31 ? 49.673 68.975 -8.007 1.00 60.73 ? 29 A A OP2 1 +ATOM 599 O "O5'" . A A 1 31 ? 50.275 66.576 -7.582 1.00 68.04 ? 29 A A "O5'" 1 +ATOM 600 C "C5'" . A A 1 31 ? 50.399 65.195 -7.877 1.00 68.50 ? 29 A A "C5'" 1 +ATOM 601 C "C4'" . A A 1 31 ? 51.079 64.484 -6.733 1.00 73.05 ? 29 A A "C4'" 1 +ATOM 602 O "O4'" . A A 1 31 ? 52.410 65.051 -6.559 1.00 74.08 ? 29 A A "O4'" 1 +ATOM 603 C "C3'" . A A 1 31 ? 50.433 64.641 -5.353 1.00 77.53 ? 29 A A "C3'" 1 +ATOM 604 O "O3'" . A A 1 31 ? 49.351 63.752 -5.108 1.00 79.45 ? 29 A A "O3'" 1 +ATOM 605 C "C2'" . A A 1 31 ? 51.610 64.419 -4.417 1.00 76.00 ? 29 A A "C2'" 1 +ATOM 606 O "O2'" . A A 1 31 ? 51.915 63.035 -4.341 1.00 75.23 ? 29 A A "O2'" 1 +ATOM 607 C "C1'" . A A 1 31 ? 52.729 65.120 -5.183 1.00 71.91 ? 29 A A "C1'" 1 +ATOM 608 N N9 . A A 1 31 ? 52.813 66.537 -4.799 1.00 69.14 ? 29 A A N9 1 +ATOM 609 C C8 . A A 1 31 ? 52.313 67.634 -5.453 1.00 65.23 ? 29 A A C8 1 +ATOM 610 N N7 . A A 1 31 ? 52.549 68.764 -4.831 1.00 67.67 ? 29 A A N7 1 +ATOM 611 C C5 . A A 1 31 ? 53.242 68.376 -3.687 1.00 67.38 ? 29 A A C5 1 +ATOM 612 C C6 . A A 1 31 ? 53.772 69.103 -2.601 1.00 63.96 ? 29 A A C6 1 +ATOM 613 N N6 . A A 1 31 ? 53.703 70.426 -2.486 1.00 56.27 ? 29 A A N6 1 +ATOM 614 N N1 . A A 1 31 ? 54.401 68.411 -1.631 1.00 65.95 ? 29 A A N1 1 +ATOM 615 C C2 . A A 1 31 ? 54.487 67.078 -1.740 1.00 66.48 ? 29 A A C2 1 +ATOM 616 N N3 . A A 1 31 ? 54.026 66.275 -2.698 1.00 71.69 ? 29 A A N3 1 +ATOM 617 C C4 . A A 1 31 ? 53.404 67.006 -3.651 1.00 69.57 ? 29 A A C4 1 +ATOM 618 P P . C A 1 32 ? 48.291 64.061 -3.929 1.00 92.13 ? 30 C A P 1 +ATOM 619 O OP1 . C A 1 32 ? 47.244 63.007 -4.007 1.00 99.61 ? 30 C A OP1 1 +ATOM 620 O OP2 . C A 1 32 ? 47.902 65.494 -3.988 1.00 93.62 ? 30 C A OP2 1 +ATOM 621 O "O5'" . C A 1 32 ? 49.095 63.834 -2.567 1.00 91.94 ? 30 C A "O5'" 1 +ATOM 622 C "C5'" . C A 1 32 ? 48.936 62.622 -1.848 1.00 93.79 ? 30 C A "C5'" 1 +ATOM 623 C "C4'" . C A 1 32 ? 49.773 62.550 -0.592 1.00 93.65 ? 30 C A "C4'" 1 +ATOM 624 O "O4'" . C A 1 32 ? 51.032 63.260 -0.746 1.00 94.37 ? 30 C A "O4'" 1 +ATOM 625 C "C3'" . C A 1 32 ? 49.201 63.152 0.681 1.00 91.87 ? 30 C A "C3'" 1 +ATOM 626 O "O3'" . C A 1 32 ? 48.139 62.413 1.263 1.00 93.04 ? 30 C A "O3'" 1 +ATOM 627 C "C2'" . C A 1 32 ? 50.441 63.227 1.558 1.00 89.32 ? 30 C A "C2'" 1 +ATOM 628 O "O2'" . C A 1 32 ? 50.792 61.936 2.045 1.00 91.40 ? 30 C A "O2'" 1 +ATOM 629 C "C1'" . C A 1 32 ? 51.494 63.666 0.533 1.00 88.56 ? 30 C A "C1'" 1 +ATOM 630 N N1 . C A 1 32 ? 51.670 65.134 0.570 1.00 82.76 ? 30 C A N1 1 +ATOM 631 C C2 . C A 1 32 ? 52.392 65.650 1.646 1.00 79.31 ? 30 C A C2 1 +ATOM 632 O O2 . C A 1 32 ? 52.862 64.855 2.468 1.00 79.19 ? 30 C A O2 1 +ATOM 633 N N3 . C A 1 32 ? 52.577 66.982 1.770 1.00 73.54 ? 30 C A N3 1 +ATOM 634 C C4 . C A 1 32 ? 52.057 67.800 0.868 1.00 74.76 ? 30 C A C4 1 +ATOM 635 N N4 . C A 1 32 ? 52.262 69.109 1.032 1.00 74.46 ? 30 C A N4 1 +ATOM 636 C C5 . C A 1 32 ? 51.300 67.306 -0.239 1.00 79.68 ? 30 C A C5 1 +ATOM 637 C C6 . C A 1 32 ? 51.124 65.978 -0.351 1.00 84.31 ? 30 C A C6 1 +ATOM 638 P P . A A 1 33 ? 47.029 63.178 2.148 1.00 86.35 ? 31 A A P 1 +ATOM 639 O OP1 . A A 1 33 ? 45.874 62.255 2.275 1.00 84.24 ? 31 A A OP1 1 +ATOM 640 O OP2 . A A 1 33 ? 46.818 64.552 1.627 1.00 81.06 ? 31 A A OP2 1 +ATOM 641 O "O5'" . A A 1 33 ? 47.734 63.372 3.566 1.00 83.06 ? 31 A A "O5'" 1 +ATOM 642 C "C5'" . A A 1 33 ? 48.345 62.274 4.232 1.00 83.27 ? 31 A A "C5'" 1 +ATOM 643 C "C4'" . A A 1 33 ? 49.245 62.740 5.349 1.00 79.63 ? 31 A A "C4'" 1 +ATOM 644 O "O4'" . A A 1 33 ? 50.373 63.475 4.795 1.00 79.61 ? 31 A A "O4'" 1 +ATOM 645 C "C3'" . A A 1 33 ? 48.633 63.721 6.333 1.00 80.63 ? 31 A A "C3'" 1 +ATOM 646 O "O3'" . A A 1 33 ? 47.769 63.136 7.293 1.00 85.90 ? 31 A A "O3'" 1 +ATOM 647 C "C2'" . A A 1 33 ? 49.863 64.393 6.921 1.00 78.42 ? 31 A A "C2'" 1 +ATOM 648 O "O2'" . A A 1 33 ? 50.515 63.528 7.839 1.00 81.73 ? 31 A A "O2'" 1 +ATOM 649 C "C1'" . A A 1 33 ? 50.738 64.524 5.672 1.00 74.59 ? 31 A A "C1'" 1 +ATOM 650 N N9 . A A 1 33 ? 50.502 65.823 5.002 1.00 69.44 ? 31 A A N9 1 +ATOM 651 C C8 . A A 1 33 ? 49.841 66.101 3.826 1.00 68.88 ? 31 A A C8 1 +ATOM 652 N N7 . A A 1 33 ? 49.791 67.388 3.544 1.00 67.71 ? 31 A A N7 1 +ATOM 653 C C5 . A A 1 33 ? 50.457 68.000 4.602 1.00 67.48 ? 31 A A C5 1 +ATOM 654 C C6 . A A 1 33 ? 50.758 69.342 4.907 1.00 67.07 ? 31 A A C6 1 +ATOM 655 N N6 . A A 1 33 ? 50.415 70.383 4.147 1.00 69.42 ? 31 A A N6 1 +ATOM 656 N N1 . A A 1 33 ? 51.438 69.603 6.049 1.00 68.11 ? 31 A A N1 1 +ATOM 657 C C2 . A A 1 33 ? 51.789 68.571 6.829 1.00 67.79 ? 31 A A C2 1 +ATOM 658 N N3 . A A 1 33 ? 51.580 67.270 6.645 1.00 67.79 ? 31 A A N3 1 +ATOM 659 C C4 . A A 1 33 ? 50.896 67.046 5.505 1.00 68.97 ? 31 A A C4 1 +ATOM 660 P P . C A 1 34 ? 46.418 63.916 7.694 1.00 106.50 ? 32 C A P 1 +ATOM 661 O OP1 . C A 1 34 ? 45.605 63.062 8.595 1.00 105.12 ? 32 C A OP1 1 +ATOM 662 O OP2 . C A 1 34 ? 45.833 64.444 6.437 1.00 102.00 ? 32 C A OP2 1 +ATOM 663 O "O5'" . C A 1 34 ? 46.921 65.192 8.511 1.00 101.70 ? 32 C A "O5'" 1 +ATOM 664 C "C5'" . C A 1 34 ? 47.682 65.046 9.699 1.00 96.58 ? 32 C A "C5'" 1 +ATOM 665 C "C4'" . C A 1 34 ? 48.251 66.361 10.176 1.00 92.35 ? 32 C A "C4'" 1 +ATOM 666 O "O4'" . C A 1 34 ? 49.043 66.995 9.129 1.00 87.71 ? 32 C A "O4'" 1 +ATOM 667 C "C3'" . C A 1 34 ? 47.265 67.448 10.577 1.00 91.34 ? 32 C A "C3'" 1 +ATOM 668 O "O3'" . C A 1 34 ? 46.649 67.232 11.843 1.00 95.69 ? 32 C A "O3'" 1 +ATOM 669 C "C2'" . C A 1 34 ? 48.144 68.695 10.532 1.00 88.85 ? 32 C A "C2'" 1 +ATOM 670 O "O2'" . C A 1 34 ? 48.983 68.758 11.676 1.00 91.99 ? 32 C A "O2'" 1 +ATOM 671 C "C1'" . C A 1 34 ? 49.024 68.403 9.311 1.00 85.13 ? 32 C A "C1'" 1 +ATOM 672 N N1 . C A 1 34 ? 48.501 69.063 8.087 1.00 80.16 ? 32 C A N1 1 +ATOM 673 C C2 . C A 1 34 ? 48.508 70.470 7.979 1.00 79.05 ? 32 C A C2 1 +ATOM 674 O O2 . C A 1 34 ? 48.953 71.181 8.891 1.00 82.11 ? 32 C A O2 1 +ATOM 675 N N3 . C A 1 34 ? 48.018 71.064 6.869 1.00 76.43 ? 32 C A N3 1 +ATOM 676 C C4 . C A 1 34 ? 47.532 70.320 5.882 1.00 74.80 ? 32 C A C4 1 +ATOM 677 N N4 . C A 1 34 ? 47.057 70.960 4.816 1.00 71.21 ? 32 C A N4 1 +ATOM 678 C C5 . C A 1 34 ? 47.508 68.897 5.953 1.00 78.18 ? 32 C A C5 1 +ATOM 679 C C6 . C A 1 34 ? 47.994 68.317 7.062 1.00 80.32 ? 32 C A C6 1 +ATOM 680 P P . G A 1 35 ? 45.092 67.599 12.095 1.00 89.11 ? 33 G A P 1 +ATOM 681 O OP1 . G A 1 35 ? 44.779 67.371 13.532 1.00 83.02 ? 33 G A OP1 1 +ATOM 682 O OP2 . G A 1 35 ? 44.291 66.922 11.037 1.00 86.94 ? 33 G A OP2 1 +ATOM 683 O "O5'" . G A 1 35 ? 44.993 69.176 11.894 1.00 70.38 ? 33 G A "O5'" 1 +ATOM 684 C "C5'" . G A 1 35 ? 45.765 70.051 12.695 1.00 72.48 ? 33 G A "C5'" 1 +ATOM 685 C "C4'" . G A 1 35 ? 45.843 71.430 12.089 1.00 72.23 ? 33 G A "C4'" 1 +ATOM 686 O "O4'" . G A 1 35 ? 46.519 71.391 10.802 1.00 70.68 ? 33 G A "O4'" 1 +ATOM 687 C "C3'" . G A 1 35 ? 44.519 72.100 11.782 1.00 66.27 ? 33 G A "C3'" 1 +ATOM 688 O "O3'" . G A 1 35 ? 43.912 72.644 12.937 1.00 69.57 ? 33 G A "O3'" 1 +ATOM 689 C "C2'" . G A 1 35 ? 44.918 73.146 10.751 1.00 66.16 ? 33 G A "C2'" 1 +ATOM 690 O "O2'" . G A 1 35 ? 45.533 74.260 11.385 1.00 68.62 ? 33 G A "O2'" 1 +ATOM 691 C "C1'" . G A 1 35 ? 45.982 72.385 9.951 1.00 67.44 ? 33 G A "C1'" 1 +ATOM 692 N N9 . G A 1 35 ? 45.414 71.721 8.753 1.00 64.05 ? 33 G A N9 1 +ATOM 693 C C8 . G A 1 35 ? 45.202 70.374 8.585 1.00 68.23 ? 33 G A C8 1 +ATOM 694 N N7 . G A 1 35 ? 44.681 70.055 7.429 1.00 64.49 ? 33 G A N7 1 +ATOM 695 C C5 . G A 1 35 ? 44.542 71.275 6.784 1.00 62.21 ? 33 G A C5 1 +ATOM 696 C C6 . G A 1 35 ? 44.038 71.564 5.484 1.00 58.37 ? 33 G A C6 1 +ATOM 697 O O6 . G A 1 35 ? 43.606 70.752 4.644 1.00 56.47 ? 33 G A O6 1 +ATOM 698 N N1 . G A 1 35 ? 44.068 72.937 5.216 1.00 57.27 ? 33 G A N1 1 +ATOM 699 C C2 . G A 1 35 ? 44.544 73.892 6.095 1.00 58.70 ? 33 G A C2 1 +ATOM 700 N N2 . G A 1 35 ? 44.514 75.168 5.686 1.00 54.95 ? 33 G A N2 1 +ATOM 701 N N3 . G A 1 35 ? 45.015 73.626 7.308 1.00 62.30 ? 33 G A N3 1 +ATOM 702 C C4 . G A 1 35 ? 44.994 72.307 7.585 1.00 61.97 ? 33 G A C4 1 +ATOM 703 P P . A A 1 36 ? 42.313 72.670 13.086 1.00 77.30 ? 34 A A P 1 +ATOM 704 O OP1 . A A 1 36 ? 42.011 72.953 14.513 1.00 78.56 ? 34 A A OP1 1 +ATOM 705 O OP2 . A A 1 36 ? 41.795 71.433 12.444 1.00 69.83 ? 34 A A OP2 1 +ATOM 706 O "O5'" . A A 1 36 ? 41.865 73.967 12.268 1.00 64.22 ? 34 A A "O5'" 1 +ATOM 707 C "C5'" . A A 1 36 ? 42.514 75.208 12.501 1.00 65.77 ? 34 A A "C5'" 1 +ATOM 708 C "C4'" . A A 1 36 ? 42.260 76.175 11.379 1.00 65.37 ? 34 A A "C4'" 1 +ATOM 709 O "O4'" . A A 1 36 ? 42.972 75.752 10.190 1.00 68.44 ? 34 A A "O4'" 1 +ATOM 710 C "C3'" . A A 1 36 ? 40.819 76.270 10.924 1.00 68.77 ? 34 A A "C3'" 1 +ATOM 711 O "O3'" . A A 1 36 ? 40.043 77.101 11.768 1.00 70.73 ? 34 A A "O3'" 1 +ATOM 712 C "C2'" . A A 1 36 ? 40.955 76.782 9.493 1.00 66.71 ? 34 A A "C2'" 1 +ATOM 713 O "O2'" . A A 1 36 ? 41.211 78.182 9.478 1.00 66.16 ? 34 A A "O2'" 1 +ATOM 714 C "C1'" . A A 1 36 ? 42.209 76.049 9.036 1.00 61.68 ? 34 A A "C1'" 1 +ATOM 715 N N9 . A A 1 36 ? 41.892 74.775 8.351 1.00 62.69 ? 34 A A N9 1 +ATOM 716 C C8 . A A 1 36 ? 41.964 73.508 8.888 1.00 59.67 ? 34 A A C8 1 +ATOM 717 N N7 . A A 1 36 ? 41.625 72.555 8.062 1.00 60.29 ? 34 A A N7 1 +ATOM 718 C C5 . A A 1 36 ? 41.309 73.248 6.901 1.00 56.84 ? 34 A A C5 1 +ATOM 719 C C6 . A A 1 36 ? 40.881 72.797 5.650 1.00 55.75 ? 34 A A C6 1 +ATOM 720 N N6 . A A 1 36 ? 40.702 71.500 5.397 1.00 55.27 ? 34 A A N6 1 +ATOM 721 N N1 . A A 1 36 ? 40.651 73.711 4.680 1.00 55.68 ? 34 A A N1 1 +ATOM 722 C C2 . A A 1 36 ? 40.841 75.007 4.980 1.00 57.23 ? 34 A A C2 1 +ATOM 723 N N3 . A A 1 36 ? 41.244 75.553 6.128 1.00 58.15 ? 34 A A N3 1 +ATOM 724 C C4 . A A 1 36 ? 41.471 74.604 7.054 1.00 56.30 ? 34 A A C4 1 +ATOM 725 P P . C A 1 37 ? 38.483 76.786 12.005 1.00 76.69 ? 35 C A P 1 +ATOM 726 O OP1 . C A 1 37 ? 37.978 77.795 12.994 1.00 72.03 ? 35 C A OP1 1 +ATOM 727 O OP2 . C A 1 37 ? 38.354 75.315 12.196 1.00 64.80 ? 35 C A OP2 1 +ATOM 728 O "O5'" . C A 1 37 ? 37.796 77.156 10.619 1.00 65.97 ? 35 C A "O5'" 1 +ATOM 729 C "C5'" . C A 1 37 ? 37.961 78.449 10.058 1.00 66.67 ? 35 C A "C5'" 1 +ATOM 730 C "C4'" . C A 1 37 ? 37.495 78.484 8.628 1.00 62.56 ? 35 C A "C4'" 1 +ATOM 731 O "O4'" . C A 1 37 ? 38.338 77.638 7.808 1.00 65.50 ? 35 C A "O4'" 1 +ATOM 732 C "C3'" . C A 1 37 ? 36.103 77.938 8.386 1.00 62.35 ? 35 C A "C3'" 1 +ATOM 733 O "O3'" . C A 1 37 ? 35.081 78.848 8.752 1.00 68.30 ? 35 C A "O3'" 1 +ATOM 734 C "C2'" . C A 1 37 ? 36.140 77.589 6.902 1.00 58.30 ? 35 C A "C2'" 1 +ATOM 735 O "O2'" . C A 1 37 ? 36.021 78.762 6.110 1.00 59.59 ? 35 C A "O2'" 1 +ATOM 736 C "C1'" . C A 1 37 ? 37.569 77.067 6.761 1.00 60.39 ? 35 C A "C1'" 1 +ATOM 737 N N1 . C A 1 37 ? 37.664 75.586 6.831 1.00 55.70 ? 35 C A N1 1 +ATOM 738 C C2 . C A 1 37 ? 37.370 74.813 5.685 1.00 54.84 ? 35 C A C2 1 +ATOM 739 O O2 . C A 1 37 ? 37.014 75.394 4.644 1.00 52.48 ? 35 C A O2 1 +ATOM 740 N N3 . C A 1 37 ? 37.462 73.455 5.725 1.00 53.66 ? 35 C A N3 1 +ATOM 741 C C4 . C A 1 37 ? 37.850 72.865 6.852 1.00 54.15 ? 35 C A C4 1 +ATOM 742 N N4 . C A 1 37 ? 37.940 71.528 6.866 1.00 53.12 ? 35 C A N4 1 +ATOM 743 C C5 . C A 1 37 ? 38.164 73.619 8.022 1.00 55.58 ? 35 C A C5 1 +ATOM 744 C C6 . C A 1 37 ? 38.055 74.960 7.975 1.00 57.99 ? 35 C A C6 1 +ATOM 745 P P . A A 1 38 ? 33.665 78.286 9.263 1.00 66.63 ? 36 A A P 1 +ATOM 746 O OP1 . A A 1 38 ? 32.855 79.455 9.733 1.00 71.95 ? 36 A A OP1 1 +ATOM 747 O OP2 . A A 1 38 ? 33.913 77.116 10.151 1.00 59.07 ? 36 A A OP2 1 +ATOM 748 O "O5'" . A A 1 38 ? 32.994 77.722 7.935 1.00 60.64 ? 36 A A "O5'" 1 +ATOM 749 C "C5'" . A A 1 38 ? 32.692 78.596 6.864 1.00 55.88 ? 36 A A "C5'" 1 +ATOM 750 C "C4'" . A A 1 38 ? 32.260 77.822 5.658 1.00 54.89 ? 36 A A "C4'" 1 +ATOM 751 O "O4'" . A A 1 38 ? 33.334 76.951 5.238 1.00 53.65 ? 36 A A "O4'" 1 +ATOM 752 C "C3'" . A A 1 38 ? 31.109 76.866 5.866 1.00 56.64 ? 36 A A "C3'" 1 +ATOM 753 O "O3'" . A A 1 38 ? 29.848 77.503 5.926 1.00 63.84 ? 36 A A "O3'" 1 +ATOM 754 C "C2'" . A A 1 38 ? 31.277 75.905 4.696 1.00 57.45 ? 36 A A "C2'" 1 +ATOM 755 O "O2'" . A A 1 38 ? 30.825 76.510 3.493 1.00 54.31 ? 36 A A "O2'" 1 +ATOM 756 C "C1'" . A A 1 38 ? 32.799 75.800 4.625 1.00 54.70 ? 36 A A "C1'" 1 +ATOM 757 N N9 . A A 1 38 ? 33.345 74.615 5.306 1.00 49.86 ? 36 A A N9 1 +ATOM 758 C C8 . A A 1 38 ? 33.976 74.524 6.534 1.00 51.66 ? 36 A A C8 1 +ATOM 759 N N7 . A A 1 38 ? 34.397 73.309 6.832 1.00 49.31 ? 36 A A N7 1 +ATOM 760 C C5 . A A 1 38 ? 34.021 72.563 5.716 1.00 47.66 ? 36 A A C5 1 +ATOM 761 C C6 . A A 1 38 ? 34.183 71.215 5.394 1.00 44.52 ? 36 A A C6 1 +ATOM 762 N N6 . A A 1 38 ? 34.776 70.318 6.213 1.00 43.24 ? 36 A A N6 1 +ATOM 763 N N1 . A A 1 38 ? 33.712 70.799 4.201 1.00 45.30 ? 36 A A N1 1 +ATOM 764 C C2 . A A 1 38 ? 33.119 71.686 3.401 1.00 46.40 ? 36 A A C2 1 +ATOM 765 N N3 . A A 1 38 ? 32.909 72.989 3.588 1.00 49.78 ? 36 A A N3 1 +ATOM 766 C C4 . A A 1 38 ? 33.390 73.358 4.776 1.00 50.35 ? 36 A A C4 1 +ATOM 767 P P . G A 1 39 ? 28.674 76.828 6.793 1.00 63.44 ? 37 G A P 1 +ATOM 768 O OP1 . G A 1 39 ? 27.580 77.820 7.019 1.00 64.35 ? 37 G A OP1 1 +ATOM 769 O OP2 . G A 1 39 ? 29.339 76.182 7.961 1.00 58.87 ? 37 G A OP2 1 +ATOM 770 O "O5'" . G A 1 39 ? 28.144 75.659 5.850 1.00 56.64 ? 37 G A "O5'" 1 +ATOM 771 C "C5'" . G A 1 39 ? 27.726 75.909 4.519 1.00 53.71 ? 37 G A "C5'" 1 +ATOM 772 C "C4'" . G A 1 39 ? 27.516 74.611 3.784 1.00 58.40 ? 37 G A "C4'" 1 +ATOM 773 O "O4'" . G A 1 39 ? 28.799 73.950 3.568 1.00 54.13 ? 37 G A "O4'" 1 +ATOM 774 C "C3'" . G A 1 39 ? 26.713 73.562 4.523 1.00 53.09 ? 37 G A "C3'" 1 +ATOM 775 O "O3'" . G A 1 39 ? 25.311 73.802 4.558 1.00 62.46 ? 37 G A "O3'" 1 +ATOM 776 C "C2'" . G A 1 39 ? 27.137 72.269 3.819 1.00 53.34 ? 37 G A "C2'" 1 +ATOM 777 O "O2'" . G A 1 39 ? 26.484 72.124 2.563 1.00 57.37 ? 37 G A "O2'" 1 +ATOM 778 C "C1'" . G A 1 39 ? 28.619 72.543 3.568 1.00 52.15 ? 37 G A "C1'" 1 +ATOM 779 N N9 . G A 1 39 ? 29.475 71.965 4.616 1.00 48.16 ? 37 G A N9 1 +ATOM 780 C C8 . G A 1 39 ? 30.035 72.638 5.679 1.00 49.76 ? 37 G A C8 1 +ATOM 781 N N7 . G A 1 39 ? 30.781 71.867 6.432 1.00 50.38 ? 37 G A N7 1 +ATOM 782 C C5 . G A 1 39 ? 30.696 70.624 5.824 1.00 46.67 ? 37 G A C5 1 +ATOM 783 C C6 . G A 1 39 ? 31.268 69.392 6.196 1.00 47.01 ? 37 G A C6 1 +ATOM 784 O O6 . G A 1 39 ? 32.004 69.126 7.142 1.00 47.24 ? 37 G A O6 1 +ATOM 785 N N1 . G A 1 39 ? 30.927 68.382 5.322 1.00 48.61 ? 37 G A N1 1 +ATOM 786 C C2 . G A 1 39 ? 30.128 68.527 4.226 1.00 46.73 ? 37 G A C2 1 +ATOM 787 N N2 . G A 1 39 ? 29.940 67.388 3.542 1.00 49.82 ? 37 G A N2 1 +ATOM 788 N N3 . G A 1 39 ? 29.572 69.663 3.852 1.00 49.02 ? 37 G A N3 1 +ATOM 789 C C4 . G A 1 39 ? 29.895 70.664 4.701 1.00 48.65 ? 37 G A C4 1 +ATOM 790 P P . A A 1 40 ? 24.415 73.165 5.749 1.00 55.58 ? 38 A A P 1 +ATOM 791 O OP1 . A A 1 40 ? 22.977 73.421 5.453 1.00 63.38 ? 38 A A OP1 1 +ATOM 792 O OP2 . A A 1 40 ? 25.039 73.560 7.049 1.00 53.36 ? 38 A A OP2 1 +ATOM 793 O "O5'" . A A 1 40 ? 24.569 71.604 5.561 1.00 47.12 ? 38 A A "O5'" 1 +ATOM 794 C "C5'" . A A 1 40 ? 23.986 70.976 4.440 1.00 47.73 ? 38 A A "C5'" 1 +ATOM 795 C "C4'" . A A 1 40 ? 24.332 69.524 4.422 1.00 50.18 ? 38 A A "C4'" 1 +ATOM 796 O "O4'" . A A 1 40 ? 25.767 69.350 4.301 1.00 49.63 ? 38 A A "O4'" 1 +ATOM 797 C "C3'" . A A 1 40 ? 23.991 68.762 5.681 1.00 49.96 ? 38 A A "C3'" 1 +ATOM 798 O "O3'" . A A 1 40 ? 22.624 68.428 5.739 1.00 60.81 ? 38 A A "O3'" 1 +ATOM 799 C "C2'" . A A 1 40 ? 24.888 67.551 5.559 1.00 49.92 ? 38 A A "C2'" 1 +ATOM 800 O "O2'" . A A 1 40 ? 24.361 66.688 4.574 1.00 50.67 ? 38 A A "O2'" 1 +ATOM 801 C "C1'" . A A 1 40 ? 26.163 68.193 5.009 1.00 47.81 ? 38 A A "C1'" 1 +ATOM 802 N N9 . A A 1 40 ? 27.030 68.599 6.120 1.00 41.62 ? 38 A A N9 1 +ATOM 803 C C8 . A A 1 40 ? 27.133 69.808 6.747 1.00 44.47 ? 38 A A C8 1 +ATOM 804 N N7 . A A 1 40 ? 27.979 69.803 7.747 1.00 43.98 ? 38 A A N7 1 +ATOM 805 C C5 . A A 1 40 ? 28.437 68.503 7.780 1.00 41.68 ? 38 A A C5 1 +ATOM 806 C C6 . A A 1 40 ? 29.363 67.845 8.601 1.00 39.66 ? 38 A A C6 1 +ATOM 807 N N6 . A A 1 40 ? 30.003 68.456 9.581 1.00 39.57 ? 38 A A N6 1 +ATOM 808 N N1 . A A 1 40 ? 29.608 66.549 8.380 1.00 42.09 ? 38 A A N1 1 +ATOM 809 C C2 . A A 1 40 ? 28.955 65.957 7.375 1.00 41.63 ? 38 A A C2 1 +ATOM 810 N N3 . A A 1 40 ? 28.068 66.473 6.532 1.00 43.48 ? 38 A A N3 1 +ATOM 811 C C4 . A A 1 40 ? 27.854 67.755 6.798 1.00 42.10 ? 38 A A C4 1 +ATOM 812 P P . U A 1 41 ? 21.866 68.350 7.152 1.00 53.44 ? 39 U A P 1 +ATOM 813 O OP1 . U A 1 41 ? 20.453 68.051 6.829 1.00 56.48 ? 39 U A OP1 1 +ATOM 814 O OP2 . U A 1 41 ? 22.167 69.566 7.942 1.00 47.09 ? 39 U A OP2 1 +ATOM 815 O "O5'" . U A 1 41 ? 22.503 67.062 7.808 1.00 46.06 ? 39 U A "O5'" 1 +ATOM 816 C "C5'" . U A 1 41 ? 22.316 65.789 7.209 1.00 48.20 ? 39 U A "C5'" 1 +ATOM 817 C "C4'" . U A 1 41 ? 23.182 64.755 7.871 1.00 48.92 ? 39 U A "C4'" 1 +ATOM 818 O "O4'" . U A 1 41 ? 24.566 65.177 7.808 1.00 48.06 ? 39 U A "O4'" 1 +ATOM 819 C "C3'" . U A 1 41 ? 22.930 64.537 9.354 1.00 49.89 ? 39 U A "C3'" 1 +ATOM 820 O "O3'" . U A 1 41 ? 21.861 63.639 9.586 1.00 53.12 ? 39 U A "O3'" 1 +ATOM 821 C "C2'" . U A 1 41 ? 24.271 64.008 9.856 1.00 48.77 ? 39 U A "C2'" 1 +ATOM 822 O "O2'" . U A 1 41 ? 24.385 62.618 9.614 1.00 51.27 ? 39 U A "O2'" 1 +ATOM 823 C "C1'" . U A 1 41 ? 25.262 64.741 8.951 1.00 41.84 ? 39 U A "C1'" 1 +ATOM 824 N N1 . U A 1 41 ? 25.821 65.926 9.609 1.00 44.48 ? 39 U A N1 1 +ATOM 825 C C2 . U A 1 41 ? 26.945 65.711 10.352 1.00 43.10 ? 39 U A C2 1 +ATOM 826 O O2 . U A 1 41 ? 27.426 64.593 10.443 1.00 46.01 ? 39 U A O2 1 +ATOM 827 N N3 . U A 1 41 ? 27.462 66.820 10.965 1.00 40.40 ? 39 U A N3 1 +ATOM 828 C C4 . U A 1 41 ? 26.926 68.085 10.865 1.00 42.57 ? 39 U A C4 1 +ATOM 829 O O4 . U A 1 41 ? 27.463 69.004 11.472 1.00 42.39 ? 39 U A O4 1 +ATOM 830 C C5 . U A 1 41 ? 25.747 68.221 10.056 1.00 44.55 ? 39 U A C5 1 +ATOM 831 C C6 . U A 1 41 ? 25.236 67.154 9.456 1.00 44.75 ? 39 U A C6 1 +ATOM 832 P P . A A 1 42 ? 20.705 64.007 10.636 1.00 50.05 ? 40 A A P 1 +ATOM 833 O OP1 . A A 1 42 ? 20.512 65.459 10.611 1.00 47.31 ? 40 A A OP1 1 +ATOM 834 O OP2 . A A 1 42 ? 20.986 63.308 11.923 1.00 49.13 ? 40 A A OP2 1 +ATOM 835 O "O5'" . A A 1 42 ? 19.410 63.400 9.951 1.00 52.10 ? 40 A A "O5'" 1 +ATOM 836 C "C5'" . A A 1 42 ? 19.065 63.788 8.635 1.00 51.65 ? 40 A A "C5'" 1 +ATOM 837 C "C4'" . A A 1 42 ? 17.851 63.051 8.154 1.00 50.03 ? 40 A A "C4'" 1 +ATOM 838 O "O4'" . A A 1 42 ? 18.143 61.636 8.084 1.00 50.30 ? 40 A A "O4'" 1 +ATOM 839 C "C3'" . A A 1 42 ? 16.639 63.121 9.060 1.00 45.03 ? 40 A A "C3'" 1 +ATOM 840 O "O3'" . A A 1 42 ? 15.910 64.310 8.912 1.00 44.80 ? 40 A A "O3'" 1 +ATOM 841 C "C2'" . A A 1 42 ? 15.853 61.898 8.639 1.00 49.64 ? 40 A A "C2'" 1 +ATOM 842 O "O2'" . A A 1 42 ? 15.186 62.177 7.420 1.00 47.94 ? 40 A A "O2'" 1 +ATOM 843 C "C1'" . A A 1 42 ? 16.979 60.897 8.378 1.00 47.85 ? 40 A A "C1'" 1 +ATOM 844 N N9 . A A 1 42 ? 17.264 60.063 9.561 1.00 49.74 ? 40 A A N9 1 +ATOM 845 C C8 . A A 1 42 ? 18.312 60.185 10.428 1.00 51.83 ? 40 A A C8 1 +ATOM 846 N N7 . A A 1 42 ? 18.323 59.300 11.390 1.00 46.94 ? 40 A A N7 1 +ATOM 847 C C5 . A A 1 42 ? 17.215 58.544 11.133 1.00 45.92 ? 40 A A C5 1 +ATOM 848 C C6 . A A 1 42 ? 16.678 57.444 11.806 1.00 45.54 ? 40 A A C6 1 +ATOM 849 N N6 . A A 1 42 ? 17.229 56.920 12.896 1.00 46.46 ? 40 A A N6 1 +ATOM 850 N N1 . A A 1 42 ? 15.552 56.911 11.318 1.00 47.86 ? 40 A A N1 1 +ATOM 851 C C2 . A A 1 42 ? 15.012 57.453 10.230 1.00 44.94 ? 40 A A C2 1 +ATOM 852 N N3 . A A 1 42 ? 15.412 58.487 9.506 1.00 49.21 ? 40 A A N3 1 +ATOM 853 C C4 . A A 1 42 ? 16.548 58.990 10.017 1.00 48.50 ? 40 A A C4 1 +ATOM 854 P P . A A 1 43 ? 15.331 65.024 10.219 1.00 47.11 ? 41 A A P 1 +ATOM 855 O OP1 . A A 1 43 ? 14.760 66.335 9.842 1.00 57.10 ? 41 A A OP1 1 +ATOM 856 O OP2 . A A 1 43 ? 16.405 64.974 11.256 1.00 44.90 ? 41 A A OP2 1 +ATOM 857 O "O5'" . A A 1 43 ? 14.139 64.047 10.660 1.00 43.73 ? 41 A A "O5'" 1 +ATOM 858 C "C5'" . A A 1 43 ? 13.129 63.647 9.740 1.00 43.43 ? 41 A A "C5'" 1 +ATOM 859 C "C4'" . A A 1 43 ? 12.395 62.444 10.261 1.00 42.36 ? 41 A A "C4'" 1 +ATOM 860 O "O4'" . A A 1 43 ? 13.314 61.335 10.359 1.00 43.19 ? 41 A A "O4'" 1 +ATOM 861 C "C3'" . A A 1 43 ? 11.848 62.613 11.671 1.00 41.63 ? 41 A A "C3'" 1 +ATOM 862 O "O3'" . A A 1 43 ? 10.569 63.237 11.648 1.00 40.86 ? 41 A A "O3'" 1 +ATOM 863 C "C2'" . A A 1 43 ? 11.828 61.187 12.195 1.00 42.12 ? 41 A A "C2'" 1 +ATOM 864 O "O2'" . A A 1 43 ? 10.683 60.514 11.695 1.00 40.19 ? 41 A A "O2'" 1 +ATOM 865 C "C1'" . A A 1 43 ? 13.072 60.599 11.530 1.00 39.94 ? 41 A A "C1'" 1 +ATOM 866 N N9 . A A 1 43 ? 14.271 60.690 12.380 1.00 41.60 ? 41 A A N9 1 +ATOM 867 C C8 . A A 1 43 ? 15.275 61.631 12.359 1.00 40.35 ? 41 A A C8 1 +ATOM 868 N N7 . A A 1 43 ? 16.204 61.395 13.270 1.00 38.69 ? 41 A A N7 1 +ATOM 869 C C5 . A A 1 43 ? 15.777 60.246 13.922 1.00 38.93 ? 41 A A C5 1 +ATOM 870 C C6 . A A 1 43 ? 16.299 59.485 14.981 1.00 39.71 ? 41 A A C6 1 +ATOM 871 N N6 . A A 1 43 ? 17.430 59.755 15.628 1.00 35.25 ? 41 A A N6 1 +ATOM 872 N N1 . A A 1 43 ? 15.604 58.399 15.382 1.00 41.47 ? 41 A A N1 1 +ATOM 873 C C2 . A A 1 43 ? 14.457 58.107 14.769 1.00 36.70 ? 41 A A C2 1 +ATOM 874 N N3 . A A 1 43 ? 13.878 58.733 13.753 1.00 37.18 ? 41 A A N3 1 +ATOM 875 C C4 . A A 1 43 ? 14.597 59.806 13.384 1.00 37.65 ? 41 A A C4 1 +ATOM 876 P P . U A 1 44 ? 10.021 64.058 12.917 1.00 40.50 ? 42 U A P 1 +ATOM 877 O OP1 . U A 1 44 ? 8.859 64.853 12.440 1.00 49.82 ? 42 U A OP1 1 +ATOM 878 O OP2 . U A 1 44 ? 11.123 64.673 13.696 1.00 37.84 ? 42 U A OP2 1 +ATOM 879 O "O5'" . U A 1 44 ? 9.569 62.916 13.943 1.00 35.23 ? 42 U A "O5'" 1 +ATOM 880 C "C5'" . U A 1 44 ? 8.681 61.871 13.571 1.00 43.93 ? 42 U A "C5'" 1 +ATOM 881 C "C4'" . U A 1 44 ? 8.686 60.779 14.609 1.00 36.09 ? 42 U A "C4'" 1 +ATOM 882 O "O4'" . U A 1 44 ? 10.060 60.396 14.888 1.00 32.82 ? 42 U A "O4'" 1 +ATOM 883 C "C3'" . U A 1 44 ? 8.095 61.187 15.951 1.00 36.65 ? 42 U A "C3'" 1 +ATOM 884 O "O3'" . U A 1 44 ? 7.551 60.041 16.593 1.00 38.29 ? 42 U A "O3'" 1 +ATOM 885 C "C2'" . U A 1 44 ? 9.313 61.594 16.736 1.00 32.78 ? 42 U A "C2'" 1 +ATOM 886 O "O2'" . U A 1 44 ? 9.139 61.549 18.129 1.00 34.83 ? 42 U A "O2'" 1 +ATOM 887 C "C1'" . U A 1 44 ? 10.316 60.543 16.265 1.00 30.89 ? 42 U A "C1'" 1 +ATOM 888 N N1 . U A 1 44 ? 11.718 60.953 16.447 1.00 29.02 ? 42 U A N1 1 +ATOM 889 C C2 . U A 1 44 ? 12.517 60.247 17.334 1.00 29.24 ? 42 U A C2 1 +ATOM 890 O O2 . U A 1 44 ? 12.116 59.306 17.949 1.00 30.71 ? 42 U A O2 1 +ATOM 891 N N3 . U A 1 44 ? 13.813 60.674 17.509 1.00 32.52 ? 42 U A N3 1 +ATOM 892 C C4 . U A 1 44 ? 14.332 61.783 16.870 1.00 30.37 ? 42 U A C4 1 +ATOM 893 O O4 . U A 1 44 ? 15.491 62.063 17.096 1.00 29.75 ? 42 U A O4 1 +ATOM 894 C C5 . U A 1 44 ? 13.465 62.476 15.969 1.00 30.88 ? 42 U A C5 1 +ATOM 895 C C6 . U A 1 44 ? 12.212 62.039 15.787 1.00 32.10 ? 42 U A C6 1 +ATOM 896 P P . C A 1 45 ? 6.113 60.173 17.307 1.00 49.98 ? 43 C A P 1 +ATOM 897 O OP1 . C A 1 45 ? 5.175 60.399 16.186 1.00 46.23 ? 43 C A OP1 1 +ATOM 898 O OP2 . C A 1 45 ? 6.171 61.111 18.458 1.00 44.20 ? 43 C A OP2 1 +ATOM 899 O "O5'" . C A 1 45 ? 5.948 58.767 18.033 1.00 41.84 ? 43 C A "O5'" 1 +ATOM 900 C "C5'" . C A 1 45 ? 5.635 57.612 17.304 1.00 41.29 ? 43 C A "C5'" 1 +ATOM 901 C "C4'" . C A 1 45 ? 4.812 56.721 18.175 1.00 35.74 ? 43 C A "C4'" 1 +ATOM 902 O "O4'" . C A 1 45 ? 5.659 55.933 19.031 1.00 32.58 ? 43 C A "O4'" 1 +ATOM 903 C "C3'" . C A 1 45 ? 3.913 57.446 19.153 1.00 33.10 ? 43 C A "C3'" 1 +ATOM 904 O "O3'" . C A 1 45 ? 2.783 57.974 18.509 1.00 31.88 ? 43 C A "O3'" 1 +ATOM 905 C "C2'" . C A 1 45 ? 3.601 56.330 20.136 1.00 36.03 ? 43 C A "C2'" 1 +ATOM 906 O "O2'" . C A 1 45 ? 2.707 55.425 19.507 1.00 35.32 ? 43 C A "O2'" 1 +ATOM 907 C "C1'" . C A 1 45 ? 4.980 55.649 20.236 1.00 33.39 ? 43 C A "C1'" 1 +ATOM 908 N N1 . C A 1 45 ? 5.775 56.218 21.342 1.00 35.47 ? 43 C A N1 1 +ATOM 909 C C2 . C A 1 45 ? 5.373 55.940 22.642 1.00 33.00 ? 43 C A C2 1 +ATOM 910 O O2 . C A 1 45 ? 4.378 55.222 22.767 1.00 36.52 ? 43 C A O2 1 +ATOM 911 N N3 . C A 1 45 ? 6.025 56.467 23.709 1.00 30.84 ? 43 C A N3 1 +ATOM 912 C C4 . C A 1 45 ? 7.064 57.291 23.477 1.00 32.35 ? 43 C A C4 1 +ATOM 913 N N4 . C A 1 45 ? 7.662 57.847 24.528 1.00 24.72 ? 43 C A N4 1 +ATOM 914 C C5 . C A 1 45 ? 7.503 57.607 22.164 1.00 27.95 ? 43 C A C5 1 +ATOM 915 C C6 . C A 1 45 ? 6.850 57.058 21.117 1.00 34.89 ? 43 C A C6 1 +ATOM 916 P P . G A 1 46 ? 1.951 59.195 19.139 1.00 36.29 ? 44 G A P 1 +ATOM 917 O OP1 . G A 1 46 ? 1.068 59.533 18.008 1.00 36.17 ? 44 G A OP1 1 +ATOM 918 O OP2 . G A 1 46 ? 2.929 60.184 19.731 1.00 36.51 ? 44 G A OP2 1 +ATOM 919 O "O5'" . G A 1 46 ? 1.160 58.576 20.378 1.00 36.15 ? 44 G A "O5'" 1 +ATOM 920 C "C5'" . G A 1 46 ? 0.157 57.579 20.204 1.00 32.40 ? 44 G A "C5'" 1 +ATOM 921 C "C4'" . G A 1 46 ? -0.433 57.173 21.537 1.00 33.72 ? 44 G A "C4'" 1 +ATOM 922 O "O4'" . G A 1 46 ? 0.603 56.556 22.333 1.00 31.86 ? 44 G A "O4'" 1 +ATOM 923 C "C3'" . G A 1 46 ? -0.932 58.311 22.428 1.00 35.99 ? 44 G A "C3'" 1 +ATOM 924 O "O3'" . G A 1 46 ? -2.202 58.820 22.116 1.00 37.90 ? 44 G A "O3'" 1 +ATOM 925 C "C2'" . G A 1 46 ? -0.845 57.713 23.818 1.00 38.72 ? 44 G A "C2'" 1 +ATOM 926 O "O2'" . G A 1 46 ? -1.909 56.808 24.071 1.00 35.50 ? 44 G A "O2'" 1 +ATOM 927 C "C1'" . G A 1 46 ? 0.436 56.908 23.696 1.00 32.22 ? 44 G A "C1'" 1 +ATOM 928 N N9 . G A 1 46 ? 1.584 57.712 24.095 1.00 28.34 ? 44 G A N9 1 +ATOM 929 C C8 . G A 1 46 ? 2.493 58.303 23.233 1.00 30.35 ? 44 G A C8 1 +ATOM 930 N N7 . G A 1 46 ? 3.426 58.918 23.907 1.00 29.58 ? 44 G A N7 1 +ATOM 931 C C5 . G A 1 46 ? 3.107 58.757 25.251 1.00 29.66 ? 44 G A C5 1 +ATOM 932 C C6 . G A 1 46 ? 3.740 59.188 26.411 1.00 28.94 ? 44 G A C6 1 +ATOM 933 O O6 . G A 1 46 ? 4.791 59.846 26.586 1.00 28.60 ? 44 G A O6 1 +ATOM 934 N N1 . G A 1 46 ? 3.071 58.718 27.524 1.00 29.76 ? 44 G A N1 1 +ATOM 935 C C2 . G A 1 46 ? 1.919 57.962 27.573 1.00 32.32 ? 44 G A C2 1 +ATOM 936 N N2 . G A 1 46 ? 1.439 57.665 28.816 1.00 27.34 ? 44 G A N2 1 +ATOM 937 N N3 . G A 1 46 ? 1.320 57.572 26.480 1.00 27.29 ? 44 G A N3 1 +ATOM 938 C C4 . G A 1 46 ? 1.962 57.979 25.380 1.00 29.17 ? 44 G A C4 1 +ATOM 939 P P . G A 1 47 ? -2.526 60.366 22.448 1.00 41.21 ? 45 G A P 1 +ATOM 940 O OP1 . G A 1 47 ? -3.835 60.672 21.851 1.00 48.56 ? 45 G A OP1 1 +ATOM 941 O OP2 . G A 1 47 ? -1.365 61.218 22.043 1.00 47.52 ? 45 G A OP2 1 +ATOM 942 O "O5'" . G A 1 47 ? -2.471 60.479 24.047 1.00 37.59 ? 45 G A "O5'" 1 +ATOM 943 C "C5'" . G A 1 47 ? -3.480 59.916 24.864 1.00 45.47 ? 45 G A "C5'" 1 +ATOM 944 C "C4'" . G A 1 47 ? -3.141 60.014 26.329 1.00 43.26 ? 45 G A "C4'" 1 +ATOM 945 O "O4'" . G A 1 47 ? -1.864 59.360 26.596 1.00 40.45 ? 45 G A "O4'" 1 +ATOM 946 C "C3'" . G A 1 47 ? -2.954 61.402 26.921 1.00 41.23 ? 45 G A "C3'" 1 +ATOM 947 O "O3'" . G A 1 47 ? -4.167 62.099 27.223 1.00 53.58 ? 45 G A "O3'" 1 +ATOM 948 C "C2'" . G A 1 47 ? -2.177 61.080 28.174 1.00 40.81 ? 45 G A "C2'" 1 +ATOM 949 O "O2'" . G A 1 47 ? -3.033 60.432 29.092 1.00 38.06 ? 45 G A "O2'" 1 +ATOM 950 C "C1'" . G A 1 47 ? -1.199 60.053 27.640 1.00 38.50 ? 45 G A "C1'" 1 +ATOM 951 N N9 . G A 1 47 ? 0.015 60.741 27.135 1.00 33.27 ? 45 G A N9 1 +ATOM 952 C C8 . G A 1 47 ? 0.431 61.041 25.845 1.00 30.96 ? 45 G A C8 1 +ATOM 953 N N7 . G A 1 47 ? 1.589 61.706 25.847 1.00 33.47 ? 45 G A N7 1 +ATOM 954 C C5 . G A 1 47 ? 1.924 61.838 27.201 1.00 30.17 ? 45 G A C5 1 +ATOM 955 C C6 . G A 1 47 ? 3.043 62.444 27.853 1.00 31.55 ? 45 G A C6 1 +ATOM 956 O O6 . G A 1 47 ? 4.050 63.004 27.356 1.00 27.88 ? 45 G A O6 1 +ATOM 957 N N1 . G A 1 47 ? 2.971 62.327 29.231 1.00 31.42 ? 45 G A N1 1 +ATOM 958 C C2 . G A 1 47 ? 1.950 61.704 29.938 1.00 31.15 ? 45 G A C2 1 +ATOM 959 N N2 . G A 1 47 ? 2.066 61.691 31.268 1.00 29.64 ? 45 G A N2 1 +ATOM 960 N N3 . G A 1 47 ? 0.911 61.152 29.365 1.00 30.33 ? 45 G A N3 1 +ATOM 961 C C4 . G A 1 47 ? 0.966 61.240 28.000 1.00 31.92 ? 45 G A C4 1 +ATOM 962 P P . G A 1 48 ? -4.228 63.723 27.219 1.00 49.85 ? 46 G A P 1 +ATOM 963 O OP1 . G A 1 48 ? -5.643 64.115 27.306 1.00 63.60 ? 46 G A OP1 1 +ATOM 964 O OP2 . G A 1 48 ? -3.325 64.315 26.200 1.00 50.19 ? 46 G A OP2 1 +ATOM 965 O "O5'" . G A 1 48 ? -3.516 64.214 28.552 1.00 42.51 ? 46 G A "O5'" 1 +ATOM 966 C "C5'" . G A 1 48 ? -3.864 63.653 29.791 1.00 39.94 ? 46 G A "C5'" 1 +ATOM 967 C "C4'" . G A 1 48 ? -2.850 63.971 30.842 1.00 37.93 ? 46 G A "C4'" 1 +ATOM 968 O "O4'" . G A 1 48 ? -1.549 63.420 30.499 1.00 38.53 ? 46 G A "O4'" 1 +ATOM 969 C "C3'" . G A 1 48 ? -2.567 65.442 31.077 1.00 36.78 ? 46 G A "C3'" 1 +ATOM 970 O "O3'" . G A 1 48 ? -3.565 66.050 31.856 1.00 35.55 ? 46 G A "O3'" 1 +ATOM 971 C "C2'" . G A 1 48 ? -1.255 65.386 31.803 1.00 34.29 ? 46 G A "C2'" 1 +ATOM 972 O "O2'" . G A 1 48 ? -1.508 65.000 33.139 1.00 33.33 ? 46 G A "O2'" 1 +ATOM 973 C "C1'" . G A 1 48 ? -0.547 64.223 31.080 1.00 34.95 ? 46 G A "C1'" 1 +ATOM 974 N N9 . G A 1 48 ? 0.355 64.691 30.007 1.00 35.03 ? 46 G A N9 1 +ATOM 975 C C8 . G A 1 48 ? 0.143 64.619 28.651 1.00 31.62 ? 46 G A C8 1 +ATOM 976 N N7 . G A 1 48 ? 1.144 65.125 27.966 1.00 33.67 ? 46 G A N7 1 +ATOM 977 C C5 . G A 1 48 ? 2.100 65.491 28.913 1.00 29.36 ? 46 G A C5 1 +ATOM 978 C C6 . G A 1 48 ? 3.381 66.088 28.719 1.00 29.07 ? 46 G A C6 1 +ATOM 979 O O6 . G A 1 48 ? 3.938 66.371 27.631 1.00 25.11 ? 46 G A O6 1 +ATOM 980 N N1 . G A 1 48 ? 3.983 66.337 29.948 1.00 26.84 ? 46 G A N1 1 +ATOM 981 C C2 . G A 1 48 ? 3.404 66.073 31.181 1.00 29.17 ? 46 G A C2 1 +ATOM 982 N N2 . G A 1 48 ? 4.155 66.368 32.236 1.00 26.71 ? 46 G A N2 1 +ATOM 983 N N3 . G A 1 48 ? 2.195 65.505 31.357 1.00 30.36 ? 46 G A N3 1 +ATOM 984 C C4 . G A 1 48 ? 1.608 65.272 30.181 1.00 28.44 ? 46 G A C4 1 +ATOM 985 P P . U A 1 49 ? -3.931 67.597 31.664 1.00 37.55 ? 47 U A P 1 +ATOM 986 O OP1 . U A 1 49 ? -5.049 67.929 32.588 1.00 42.38 ? 47 U A OP1 1 +ATOM 987 O OP2 . U A 1 49 ? -4.040 67.881 30.213 1.00 31.04 ? 47 U A OP2 1 +ATOM 988 O "O5'" . U A 1 49 ? -2.635 68.354 32.201 1.00 30.02 ? 47 U A "O5'" 1 +ATOM 989 C "C5'" . U A 1 49 ? -2.288 68.293 33.572 1.00 26.34 ? 47 U A "C5'" 1 +ATOM 990 C "C4'" . U A 1 49 ? -0.976 69.015 33.790 1.00 29.25 ? 47 U A "C4'" 1 +ATOM 991 O "O4'" . U A 1 49 ? 0.089 68.316 33.095 1.00 35.36 ? 47 U A "O4'" 1 +ATOM 992 C "C3'" . U A 1 49 ? -0.889 70.427 33.251 1.00 28.49 ? 47 U A "C3'" 1 +ATOM 993 O "O3'" . U A 1 49 ? -1.499 71.340 34.137 1.00 29.93 ? 47 U A "O3'" 1 +ATOM 994 C "C2'" . U A 1 49 ? 0.624 70.628 33.113 1.00 27.97 ? 47 U A "C2'" 1 +ATOM 995 O "O2'" . U A 1 49 ? 1.199 70.824 34.380 1.00 31.20 ? 47 U A "O2'" 1 +ATOM 996 C "C1'" . U A 1 49 ? 1.071 69.237 32.671 1.00 26.06 ? 47 U A "C1'" 1 +ATOM 997 N N1 . U A 1 49 ? 1.200 69.106 31.210 1.00 27.34 ? 47 U A N1 1 +ATOM 998 C C2 . U A 1 49 ? 2.454 69.463 30.681 1.00 23.84 ? 47 U A C2 1 +ATOM 999 O O2 . U A 1 49 ? 3.359 69.913 31.376 1.00 24.95 ? 47 U A O2 1 +ATOM 1000 N N3 . U A 1 49 ? 2.545 69.269 29.344 1.00 21.04 ? 47 U A N3 1 +ATOM 1001 C C4 . U A 1 49 ? 1.588 68.749 28.489 1.00 26.97 ? 47 U A C4 1 +ATOM 1002 O O4 . U A 1 49 ? 1.826 68.657 27.277 1.00 23.91 ? 47 U A O4 1 +ATOM 1003 C C5 . U A 1 49 ? 0.337 68.394 29.124 1.00 22.87 ? 47 U A C5 1 +ATOM 1004 C C6 . U A 1 49 ? 0.216 68.566 30.445 1.00 21.72 ? 47 U A C6 1 +ATOM 1005 P P . G A 1 50 ? -2.692 72.278 33.615 1.00 37.40 ? 48 G A P 1 +ATOM 1006 O OP1 . G A 1 50 ? -3.078 72.897 34.912 1.00 35.41 ? 48 G A OP1 1 +ATOM 1007 O OP2 . G A 1 50 ? -3.546 71.560 32.644 1.00 27.89 ? 48 G A OP2 1 +ATOM 1008 O "O5'" . G A 1 50 ? -1.908 73.340 32.709 1.00 27.36 ? 48 G A "O5'" 1 +ATOM 1009 C "C5'" . G A 1 50 ? -0.956 74.201 33.329 1.00 27.61 ? 48 G A "C5'" 1 +ATOM 1010 C "C4'" . G A 1 50 ? -0.016 74.736 32.288 1.00 28.80 ? 48 G A "C4'" 1 +ATOM 1011 O "O4'" . G A 1 50 ? 0.695 73.578 31.753 1.00 28.18 ? 48 G A "O4'" 1 +ATOM 1012 C "C3'" . G A 1 50 ? -0.686 75.364 31.062 1.00 22.37 ? 48 G A "C3'" 1 +ATOM 1013 O "O3'" . G A 1 50 ? -1.021 76.745 31.247 1.00 26.29 ? 48 G A "O3'" 1 +ATOM 1014 C "C2'" . G A 1 50 ? 0.363 75.141 29.984 1.00 25.46 ? 48 G A "C2'" 1 +ATOM 1015 O "O2'" . G A 1 50 ? 1.371 76.156 30.093 1.00 24.88 ? 48 G A "O2'" 1 +ATOM 1016 C "C1'" . G A 1 50 ? 0.959 73.768 30.386 1.00 26.61 ? 48 G A "C1'" 1 +ATOM 1017 N N9 . G A 1 50 ? 0.319 72.767 29.556 1.00 24.89 ? 48 G A N9 1 +ATOM 1018 C C8 . G A 1 50 ? -0.973 72.278 29.693 1.00 25.82 ? 48 G A C8 1 +ATOM 1019 N N7 . G A 1 50 ? -1.310 71.552 28.640 1.00 24.16 ? 48 G A N7 1 +ATOM 1020 C C5 . G A 1 50 ? -0.205 71.574 27.777 1.00 24.06 ? 48 G A C5 1 +ATOM 1021 C C6 . G A 1 50 ? 0.004 70.998 26.500 1.00 21.99 ? 48 G A C6 1 +ATOM 1022 O O6 . G A 1 50 ? -0.816 70.272 25.871 1.00 25.85 ? 48 G A O6 1 +ATOM 1023 N N1 . G A 1 50 ? 1.264 71.289 25.934 1.00 22.92 ? 48 G A N1 1 +ATOM 1024 C C2 . G A 1 50 ? 2.199 72.016 26.580 1.00 22.48 ? 48 G A C2 1 +ATOM 1025 N N2 . G A 1 50 ? 3.374 72.194 25.913 1.00 20.99 ? 48 G A N2 1 +ATOM 1026 N N3 . G A 1 50 ? 1.990 72.545 27.765 1.00 23.42 ? 48 G A N3 1 +ATOM 1027 C C4 . G A 1 50 ? 0.794 72.335 28.317 1.00 25.34 ? 48 G A C4 1 +ATOM 1028 P P . C A 1 51 ? -2.335 77.421 30.579 1.00 29.88 ? 49 C A P 1 +ATOM 1029 O OP1 . C A 1 51 ? -2.373 78.818 31.095 1.00 32.85 ? 49 C A OP1 1 +ATOM 1030 O OP2 . C A 1 51 ? -3.482 76.534 30.859 1.00 31.43 ? 49 C A OP2 1 +ATOM 1031 O "O5'" . C A 1 51 ? -2.051 77.368 29.013 1.00 26.48 ? 49 C A "O5'" 1 +ATOM 1032 C "C5'" . C A 1 51 ? -3.048 77.611 28.030 1.00 27.58 ? 49 C A "C5'" 1 +ATOM 1033 C "C4'" . C A 1 51 ? -2.415 78.169 26.758 1.00 25.13 ? 49 C A "C4'" 1 +ATOM 1034 O "O4'" . C A 1 51 ? -1.646 79.350 27.121 1.00 30.75 ? 49 C A "O4'" 1 +ATOM 1035 C "C3'" . C A 1 51 ? -1.375 77.273 26.069 1.00 28.73 ? 49 C A "C3'" 1 +ATOM 1036 O "O3'" . C A 1 51 ? -1.900 76.233 25.242 1.00 27.60 ? 49 C A "O3'" 1 +ATOM 1037 C "C2'" . C A 1 51 ? -0.487 78.282 25.333 1.00 29.41 ? 49 C A "C2'" 1 +ATOM 1038 O "O2'" . C A 1 51 ? -0.969 78.711 24.085 1.00 28.60 ? 49 C A "O2'" 1 +ATOM 1039 C "C1'" . C A 1 51 ? -0.525 79.489 26.257 1.00 29.15 ? 49 C A "C1'" 1 +ATOM 1040 N N1 . C A 1 51 ? 0.740 79.628 27.031 1.00 28.08 ? 49 C A N1 1 +ATOM 1041 C C2 . C A 1 51 ? 1.886 80.021 26.344 1.00 28.83 ? 49 C A C2 1 +ATOM 1042 O O2 . C A 1 51 ? 1.779 80.194 25.119 1.00 27.55 ? 49 C A O2 1 +ATOM 1043 N N3 . C A 1 51 ? 3.060 80.210 27.026 1.00 26.80 ? 49 C A N3 1 +ATOM 1044 C C4 . C A 1 51 ? 3.109 79.955 28.348 1.00 30.74 ? 49 C A C4 1 +ATOM 1045 N N4 . C A 1 51 ? 4.255 80.096 29.060 1.00 25.70 ? 49 C A N4 1 +ATOM 1046 C C5 . C A 1 51 ? 1.950 79.551 29.067 1.00 27.86 ? 49 C A C5 1 +ATOM 1047 C C6 . C A 1 51 ? 0.799 79.403 28.375 1.00 31.05 ? 49 C A C6 1 +ATOM 1048 P P . A A 1 52 ? -1.402 74.716 25.411 1.00 27.93 ? 50 A A P 1 +ATOM 1049 O OP1 . A A 1 52 ? -2.211 73.851 24.507 1.00 24.65 ? 50 A A OP1 1 +ATOM 1050 O OP2 . A A 1 52 ? -1.193 74.312 26.847 1.00 24.11 ? 50 A A OP2 1 +ATOM 1051 O "O5'" . A A 1 52 ? 0.036 74.712 24.701 1.00 27.86 ? 50 A A "O5'" 1 +ATOM 1052 C "C5'" . A A 1 52 ? 0.162 75.239 23.377 1.00 26.40 ? 50 A A "C5'" 1 +ATOM 1053 C "C4'" . A A 1 52 ? 1.617 75.445 23.039 1.00 28.26 ? 50 A A "C4'" 1 +ATOM 1054 O "O4'" . A A 1 52 ? 2.133 76.483 23.884 1.00 30.37 ? 50 A A "O4'" 1 +ATOM 1055 C "C3'" . A A 1 52 ? 2.527 74.247 23.311 1.00 22.90 ? 50 A A "C3'" 1 +ATOM 1056 O "O3'" . A A 1 52 ? 2.554 73.406 22.173 1.00 27.94 ? 50 A A "O3'" 1 +ATOM 1057 C "C2'" . A A 1 52 ? 3.884 74.901 23.564 1.00 24.83 ? 50 A A "C2'" 1 +ATOM 1058 O "O2'" . A A 1 52 ? 4.462 75.224 22.318 1.00 24.88 ? 50 A A "O2'" 1 +ATOM 1059 C "C1'" . A A 1 52 ? 3.489 76.214 24.222 1.00 25.27 ? 50 A A "C1'" 1 +ATOM 1060 N N9 . A A 1 52 ? 3.585 76.216 25.679 1.00 23.79 ? 50 A A N9 1 +ATOM 1061 C C8 . A A 1 52 ? 2.573 75.901 26.532 1.00 23.89 ? 50 A A C8 1 +ATOM 1062 N N7 . A A 1 52 ? 2.870 76.047 27.768 1.00 25.30 ? 50 A A N7 1 +ATOM 1063 C C5 . A A 1 52 ? 4.170 76.512 27.737 1.00 23.20 ? 50 A A C5 1 +ATOM 1064 C C6 . A A 1 52 ? 5.032 76.866 28.772 1.00 27.54 ? 50 A A C6 1 +ATOM 1065 N N6 . A A 1 52 ? 4.681 76.802 30.073 1.00 26.88 ? 50 A A N6 1 +ATOM 1066 N N1 . A A 1 52 ? 6.253 77.277 28.376 1.00 23.35 ? 50 A A N1 1 +ATOM 1067 C C2 . A A 1 52 ? 6.576 77.340 27.073 1.00 24.21 ? 50 A A C2 1 +ATOM 1068 N N3 . A A 1 52 ? 5.821 77.066 25.998 1.00 24.17 ? 50 A A N3 1 +ATOM 1069 C C4 . A A 1 52 ? 4.631 76.645 26.438 1.00 22.97 ? 50 A A C4 1 +ATOM 1070 P P . A A 1 53 ? 2.583 71.802 22.266 1.00 33.30 ? 51 A A P 1 +ATOM 1071 O OP1 . A A 1 53 ? 2.628 71.490 20.835 1.00 32.34 ? 51 A A OP1 1 +ATOM 1072 O OP2 . A A 1 53 ? 1.575 71.229 23.263 1.00 22.64 ? 51 A A OP2 1 +ATOM 1073 O "O5'" . A A 1 53 ? 3.966 71.528 22.976 1.00 28.65 ? 51 A A "O5'" 1 +ATOM 1074 C "C5'" . A A 1 53 ? 5.203 71.888 22.363 1.00 27.16 ? 51 A A "C5'" 1 +ATOM 1075 C "C4'" . A A 1 53 ? 6.319 70.972 22.847 1.00 24.53 ? 51 A A "C4'" 1 +ATOM 1076 O "O4'" . A A 1 53 ? 6.485 71.158 24.281 1.00 24.44 ? 51 A A "O4'" 1 +ATOM 1077 C "C3'" . A A 1 53 ? 6.080 69.461 22.645 1.00 25.66 ? 51 A A "C3'" 1 +ATOM 1078 O "O3'" . A A 1 53 ? 7.310 68.836 22.244 1.00 26.03 ? 51 A A "O3'" 1 +ATOM 1079 C "C2'" . A A 1 53 ? 5.758 68.958 24.053 1.00 23.22 ? 51 A A "C2'" 1 +ATOM 1080 O "O2'" . A A 1 53 ? 6.088 67.573 24.294 1.00 24.93 ? 51 A A "O2'" 1 +ATOM 1081 C "C1'" . A A 1 53 ? 6.630 69.887 24.888 1.00 22.90 ? 51 A A "C1'" 1 +ATOM 1082 N N9 . A A 1 53 ? 6.230 69.961 26.295 1.00 19.97 ? 51 A A N9 1 +ATOM 1083 C C8 . A A 1 53 ? 4.993 69.582 26.812 1.00 24.88 ? 51 A A C8 1 +ATOM 1084 N N7 . A A 1 53 ? 4.933 69.772 28.113 1.00 24.99 ? 51 A A N7 1 +ATOM 1085 C C5 . A A 1 53 ? 6.202 70.265 28.420 1.00 21.44 ? 51 A A C5 1 +ATOM 1086 C C6 . A A 1 53 ? 6.767 70.629 29.650 1.00 25.23 ? 51 A A C6 1 +ATOM 1087 N N6 . A A 1 53 ? 6.068 70.536 30.800 1.00 23.28 ? 51 A A N6 1 +ATOM 1088 N N1 . A A 1 53 ? 8.041 71.101 29.665 1.00 22.29 ? 51 A A N1 1 +ATOM 1089 C C2 . A A 1 53 ? 8.736 71.154 28.481 1.00 23.27 ? 51 A A C2 1 +ATOM 1090 N N3 . A A 1 53 ? 8.308 70.843 27.242 1.00 21.96 ? 51 A A N3 1 +ATOM 1091 C C4 . A A 1 53 ? 7.014 70.367 27.309 1.00 23.15 ? 51 A A C4 1 +ATOM 1092 P P . C A 1 54 ? 7.569 68.596 20.688 1.00 26.08 ? 52 C A P 1 +ATOM 1093 O OP1 . C A 1 54 ? 7.692 69.803 19.819 1.00 33.45 ? 52 C A OP1 1 +ATOM 1094 O OP2 . C A 1 54 ? 6.562 67.659 20.256 1.00 29.59 ? 52 C A OP2 1 +ATOM 1095 O "O5'" . C A 1 54 ? 9.030 67.933 20.675 1.00 30.47 ? 52 C A "O5'" 1 +ATOM 1096 C "C5'" . C A 1 54 ? 9.176 66.519 20.693 1.00 25.47 ? 52 C A "C5'" 1 +ATOM 1097 C "C4'" . C A 1 54 ? 10.546 66.141 21.205 1.00 24.29 ? 52 C A "C4'" 1 +ATOM 1098 O "O4'" . C A 1 54 ? 11.564 66.805 20.414 1.00 21.82 ? 52 C A "O4'" 1 +ATOM 1099 C "C3'" . C A 1 54 ? 10.852 66.561 22.637 1.00 27.08 ? 52 C A "C3'" 1 +ATOM 1100 O "O3'" . C A 1 54 ? 10.283 65.652 23.581 1.00 25.30 ? 52 C A "O3'" 1 +ATOM 1101 C "C2'" . C A 1 54 ? 12.389 66.616 22.646 1.00 25.94 ? 52 C A "C2'" 1 +ATOM 1102 O "O2'" . C A 1 54 ? 12.973 65.348 22.876 1.00 27.13 ? 52 C A "O2'" 1 +ATOM 1103 C "C1'" . C A 1 54 ? 12.699 67.063 21.212 1.00 28.51 ? 52 C A "C1'" 1 +ATOM 1104 N N1 . C A 1 54 ? 12.997 68.523 21.167 1.00 24.88 ? 52 C A N1 1 +ATOM 1105 C C2 . C A 1 54 ? 14.192 68.918 21.816 1.00 26.42 ? 52 C A C2 1 +ATOM 1106 O O2 . C A 1 54 ? 14.927 68.078 22.382 1.00 25.56 ? 52 C A O2 1 +ATOM 1107 N N3 . C A 1 54 ? 14.534 70.210 21.812 1.00 28.11 ? 52 C A N3 1 +ATOM 1108 C C4 . C A 1 54 ? 13.757 71.095 21.226 1.00 25.78 ? 52 C A C4 1 +ATOM 1109 N N4 . C A 1 54 ? 14.180 72.353 21.285 1.00 23.69 ? 52 C A N4 1 +ATOM 1110 C C5 . C A 1 54 ? 12.542 70.722 20.561 1.00 28.20 ? 52 C A C5 1 +ATOM 1111 C C6 . C A 1 54 ? 12.216 69.428 20.541 1.00 25.83 ? 52 C A C6 1 +ATOM 1112 P P . U A 1 55 ? 9.713 66.117 25.007 1.00 25.89 ? 53 U A P 1 +ATOM 1113 O OP1 . U A 1 55 ? 9.433 64.928 25.804 1.00 22.75 ? 53 U A OP1 1 +ATOM 1114 O OP2 . U A 1 55 ? 8.661 67.197 24.862 1.00 21.50 ? 53 U A OP2 1 +ATOM 1115 O "O5'" . U A 1 55 ? 10.905 66.948 25.705 1.00 26.69 ? 53 U A "O5'" 1 +ATOM 1116 C "C5'" . U A 1 55 ? 12.124 66.346 26.070 1.00 25.75 ? 53 U A "C5'" 1 +ATOM 1117 C "C4'" . U A 1 55 ? 13.053 67.363 26.662 1.00 23.39 ? 53 U A "C4'" 1 +ATOM 1118 O "O4'" . U A 1 55 ? 13.249 68.424 25.683 1.00 23.05 ? 53 U A "O4'" 1 +ATOM 1119 C "C3'" . U A 1 55 ? 12.510 68.037 27.917 1.00 27.49 ? 53 U A "C3'" 1 +ATOM 1120 O "O3'" . U A 1 55 ? 13.567 68.274 28.827 1.00 26.35 ? 53 U A "O3'" 1 +ATOM 1121 C "C2'" . U A 1 55 ? 11.963 69.359 27.402 1.00 23.16 ? 53 U A "C2'" 1 +ATOM 1122 O "O2'" . U A 1 55 ? 11.910 70.391 28.370 1.00 22.43 ? 53 U A "O2'" 1 +ATOM 1123 C "C1'" . U A 1 55 ? 12.935 69.667 26.264 1.00 21.44 ? 53 U A "C1'" 1 +ATOM 1124 N N1 . U A 1 55 ? 12.341 70.468 25.216 1.00 24.04 ? 53 U A N1 1 +ATOM 1125 C C2 . U A 1 55 ? 12.951 71.684 24.906 1.00 22.07 ? 53 U A C2 1 +ATOM 1126 O O2 . U A 1 55 ? 13.944 72.068 25.466 1.00 23.85 ? 53 U A O2 1 +ATOM 1127 N N3 . U A 1 55 ? 12.321 72.366 23.941 1.00 23.61 ? 53 U A N3 1 +ATOM 1128 C C4 . U A 1 55 ? 11.166 71.974 23.298 1.00 24.54 ? 53 U A C4 1 +ATOM 1129 O O4 . U A 1 55 ? 10.692 72.693 22.438 1.00 25.74 ? 53 U A O4 1 +ATOM 1130 C C5 . U A 1 55 ? 10.577 70.716 23.687 1.00 26.18 ? 53 U A C5 1 +ATOM 1131 C C6 . U A 1 55 ? 11.167 70.010 24.645 1.00 25.54 ? 53 U A C6 1 +ATOM 1132 P P . C A 1 56 ? 13.850 67.160 29.952 1.00 32.31 ? 54 C A P 1 +ATOM 1133 O OP1 . C A 1 56 ? 15.069 67.654 30.619 1.00 33.07 ? 54 C A OP1 1 +ATOM 1134 O OP2 . C A 1 56 ? 13.679 65.817 29.351 1.00 30.09 ? 54 C A OP2 1 +ATOM 1135 O "O5'" . C A 1 56 ? 12.637 67.266 30.975 1.00 29.52 ? 54 C A "O5'" 1 +ATOM 1136 C "C5'" . C A 1 56 ? 12.693 68.146 32.095 1.00 30.50 ? 54 C A "C5'" 1 +ATOM 1137 C "C4'" . C A 1 56 ? 11.402 68.143 32.864 1.00 26.16 ? 54 C A "C4'" 1 +ATOM 1138 O "O4'" . C A 1 56 ? 10.406 68.930 32.174 1.00 30.68 ? 54 C A "O4'" 1 +ATOM 1139 C "C3'" . C A 1 56 ? 10.718 66.784 33.029 1.00 29.09 ? 54 C A "C3'" 1 +ATOM 1140 O "O3'" . C A 1 56 ? 11.303 65.986 34.039 1.00 33.30 ? 54 C A "O3'" 1 +ATOM 1141 C "C2'" . C A 1 56 ? 9.284 67.193 33.351 1.00 28.28 ? 54 C A "C2'" 1 +ATOM 1142 O "O2'" . C A 1 56 ? 9.181 67.685 34.683 1.00 28.70 ? 54 C A "O2'" 1 +ATOM 1143 C "C1'" . C A 1 56 ? 9.108 68.372 32.413 1.00 30.62 ? 54 C A "C1'" 1 +ATOM 1144 N N1 . C A 1 56 ? 8.519 67.952 31.122 1.00 28.58 ? 54 C A N1 1 +ATOM 1145 C C2 . C A 1 56 ? 7.189 67.542 31.075 1.00 26.77 ? 54 C A C2 1 +ATOM 1146 O O2 . C A 1 56 ? 6.546 67.493 32.129 1.00 27.64 ? 54 C A O2 1 +ATOM 1147 N N3 . C A 1 56 ? 6.659 67.184 29.896 1.00 22.02 ? 54 C A N3 1 +ATOM 1148 C C4 . C A 1 56 ? 7.367 67.259 28.779 1.00 26.10 ? 54 C A C4 1 +ATOM 1149 N N4 . C A 1 56 ? 6.788 66.898 27.636 1.00 23.27 ? 54 C A N4 1 +ATOM 1150 C C5 . C A 1 56 ? 8.741 67.649 28.786 1.00 22.39 ? 54 C A C5 1 +ATOM 1151 C C6 . C A 1 56 ? 9.244 67.996 29.976 1.00 25.31 ? 54 C A C6 1 +ATOM 1152 P P . C A 1 57 ? 11.248 64.370 33.977 1.00 35.56 ? 55 C A P 1 +ATOM 1153 O OP1 . C A 1 57 ? 12.217 63.930 34.953 1.00 31.37 ? 55 C A OP1 1 +ATOM 1154 O OP2 . C A 1 57 ? 11.385 63.924 32.539 1.00 29.27 ? 55 C A OP2 1 +ATOM 1155 O "O5'" . C A 1 57 ? 9.786 64.028 34.430 1.00 31.64 ? 55 C A "O5'" 1 +ATOM 1156 C "C5'" . C A 1 57 ? 9.291 64.328 35.725 1.00 31.95 ? 55 C A "C5'" 1 +ATOM 1157 C "C4'" . C A 1 57 ? 7.855 63.877 35.840 1.00 31.24 ? 55 C A "C4'" 1 +ATOM 1158 O "O4'" . C A 1 57 ? 7.039 64.673 34.944 1.00 32.63 ? 55 C A "O4'" 1 +ATOM 1159 C "C3'" . C A 1 57 ? 7.562 62.449 35.395 1.00 36.15 ? 55 C A "C3'" 1 +ATOM 1160 O "O3'" . C A 1 57 ? 7.872 61.453 36.345 1.00 42.77 ? 55 C A "O3'" 1 +ATOM 1161 C "C2'" . C A 1 57 ? 6.085 62.509 35.077 1.00 32.52 ? 55 C A "C2'" 1 +ATOM 1162 O "O2'" . C A 1 57 ? 5.348 62.557 36.278 1.00 37.33 ? 55 C A "O2'" 1 +ATOM 1163 C "C1'" . C A 1 57 ? 5.990 63.884 34.420 1.00 33.56 ? 55 C A "C1'" 1 +ATOM 1164 N N1 . C A 1 57 ? 6.147 63.830 32.951 1.00 28.84 ? 55 C A N1 1 +ATOM 1165 C C2 . C A 1 57 ? 5.046 63.450 32.194 1.00 29.09 ? 55 C A C2 1 +ATOM 1166 O O2 . C A 1 57 ? 4.032 63.128 32.782 1.00 33.16 ? 55 C A O2 1 +ATOM 1167 N N3 . C A 1 57 ? 5.116 63.401 30.865 1.00 27.63 ? 55 C A N3 1 +ATOM 1168 C C4 . C A 1 57 ? 6.270 63.727 30.294 1.00 26.60 ? 55 C A C4 1 +ATOM 1169 N N4 . C A 1 57 ? 6.294 63.702 28.961 1.00 29.11 ? 55 C A N4 1 +ATOM 1170 C C5 . C A 1 57 ? 7.428 64.113 31.018 1.00 27.41 ? 55 C A C5 1 +ATOM 1171 C C6 . C A 1 57 ? 7.327 64.155 32.357 1.00 28.89 ? 55 C A C6 1 +ATOM 1172 P P . C A 1 58 ? 8.363 60.010 35.828 1.00 36.96 ? 56 C A P 1 +ATOM 1173 O OP1 . C A 1 58 ? 9.075 59.434 36.989 1.00 48.47 ? 56 C A OP1 1 +ATOM 1174 O OP2 . C A 1 58 ? 9.060 60.064 34.538 1.00 37.22 ? 56 C A OP2 1 +ATOM 1175 O "O5'" . C A 1 58 ? 7.000 59.266 35.416 1.00 41.57 ? 56 C A "O5'" 1 +ATOM 1176 C "C5'" . C A 1 58 ? 5.886 59.248 36.294 1.00 41.55 ? 56 C A "C5'" 1 +ATOM 1177 C "C4'" . C A 1 58 ? 4.650 58.683 35.633 1.00 40.20 ? 56 C A "C4'" 1 +ATOM 1178 O "O4'" . C A 1 58 ? 4.068 59.661 34.711 1.00 36.12 ? 56 C A "O4'" 1 +ATOM 1179 C "C3'" . C A 1 58 ? 4.850 57.440 34.778 1.00 38.44 ? 56 C A "C3'" 1 +ATOM 1180 O "O3'" . C A 1 58 ? 4.924 56.239 35.558 1.00 46.00 ? 56 C A "O3'" 1 +ATOM 1181 C "C2'" . C A 1 58 ? 3.637 57.503 33.867 1.00 38.74 ? 56 C A "C2'" 1 +ATOM 1182 O "O2'" . C A 1 58 ? 2.470 57.186 34.601 1.00 39.08 ? 56 C A "O2'" 1 +ATOM 1183 C "C1'" . C A 1 58 ? 3.562 58.997 33.577 1.00 36.78 ? 56 C A "C1'" 1 +ATOM 1184 N N1 . C A 1 58 ? 4.368 59.350 32.385 1.00 34.36 ? 56 C A N1 1 +ATOM 1185 C C2 . C A 1 58 ? 3.787 59.084 31.163 1.00 32.96 ? 56 C A C2 1 +ATOM 1186 O O2 . C A 1 58 ? 2.632 58.560 31.109 1.00 33.26 ? 56 C A O2 1 +ATOM 1187 N N3 . C A 1 58 ? 4.462 59.412 30.069 1.00 27.16 ? 56 C A N3 1 +ATOM 1188 C C4 . C A 1 58 ? 5.687 59.952 30.174 1.00 30.47 ? 56 C A C4 1 +ATOM 1189 N N4 . C A 1 58 ? 6.351 60.231 29.056 1.00 27.83 ? 56 C A N4 1 +ATOM 1190 C C5 . C A 1 58 ? 6.302 60.229 31.397 1.00 30.27 ? 56 C A C5 1 +ATOM 1191 C C6 . C A 1 58 ? 5.614 59.886 32.486 1.00 32.68 ? 56 C A C6 1 +ATOM 1192 P P . G A 1 59 ? 5.694 54.910 35.046 1.00 41.93 ? 57 G A P 1 +ATOM 1193 O OP1 . G A 1 59 ? 5.691 53.996 36.217 1.00 48.56 ? 57 G A OP1 1 +ATOM 1194 O OP2 . G A 1 59 ? 7.010 55.162 34.383 1.00 43.46 ? 57 G A OP2 1 +ATOM 1195 O "O5'" . G A 1 59 ? 4.741 54.406 33.890 1.00 40.17 ? 57 G A "O5'" 1 +ATOM 1196 C "C5'" . G A 1 59 ? 3.413 54.063 34.185 1.00 36.26 ? 57 G A "C5'" 1 +ATOM 1197 C "C4'" . G A 1 59 ? 2.678 53.771 32.928 1.00 38.22 ? 57 G A "C4'" 1 +ATOM 1198 O "O4'" . G A 1 59 ? 2.613 54.967 32.126 1.00 38.26 ? 57 G A "O4'" 1 +ATOM 1199 C "C3'" . G A 1 59 ? 3.305 52.747 32.012 1.00 38.76 ? 57 G A "C3'" 1 +ATOM 1200 O "O3'" . G A 1 59 ? 2.983 51.406 32.392 1.00 35.89 ? 57 G A "O3'" 1 +ATOM 1201 C "C2'" . G A 1 59 ? 2.716 53.120 30.667 1.00 34.74 ? 57 G A "C2'" 1 +ATOM 1202 O "O2'" . G A 1 59 ? 1.351 52.715 30.627 1.00 41.98 ? 57 G A "O2'" 1 +ATOM 1203 C "C1'" . G A 1 59 ? 2.686 54.634 30.759 1.00 35.65 ? 57 G A "C1'" 1 +ATOM 1204 N N9 . G A 1 59 ? 3.869 55.293 30.151 1.00 29.63 ? 57 G A N9 1 +ATOM 1205 C C8 . G A 1 59 ? 4.907 55.893 30.840 1.00 32.36 ? 57 G A C8 1 +ATOM 1206 N N7 . G A 1 59 ? 5.786 56.436 30.032 1.00 33.22 ? 57 G A N7 1 +ATOM 1207 C C5 . G A 1 59 ? 5.292 56.165 28.756 1.00 32.86 ? 57 G A C5 1 +ATOM 1208 C C6 . G A 1 59 ? 5.807 56.484 27.482 1.00 32.56 ? 57 G A C6 1 +ATOM 1209 O O6 . G A 1 59 ? 6.832 57.106 27.207 1.00 29.80 ? 57 G A O6 1 +ATOM 1210 N N1 . G A 1 59 ? 5.012 56.033 26.432 1.00 32.14 ? 57 G A N1 1 +ATOM 1211 C C2 . G A 1 59 ? 3.839 55.334 26.608 1.00 35.20 ? 57 G A C2 1 +ATOM 1212 N N2 . G A 1 59 ? 3.224 54.968 25.484 1.00 32.48 ? 57 G A N2 1 +ATOM 1213 N N3 . G A 1 59 ? 3.333 55.017 27.793 1.00 35.12 ? 57 G A N3 1 +ATOM 1214 C C4 . G A 1 59 ? 4.107 55.466 28.816 1.00 29.42 ? 57 G A C4 1 +ATOM 1215 P P . C A 1 60 ? 4.012 50.216 32.042 1.00 40.13 ? 58 C A P 1 +ATOM 1216 O OP1 . C A 1 60 ? 3.558 49.033 32.833 1.00 45.84 ? 58 C A OP1 1 +ATOM 1217 O OP2 . C A 1 60 ? 5.400 50.641 32.256 1.00 39.47 ? 58 C A OP2 1 +ATOM 1218 O "O5'" . C A 1 60 ? 3.827 50.020 30.463 1.00 40.42 ? 58 C A "O5'" 1 +ATOM 1219 C "C5'" . C A 1 60 ? 2.572 49.742 29.873 1.00 39.78 ? 58 C A "C5'" 1 +ATOM 1220 C "C4'" . C A 1 60 ? 2.657 49.791 28.363 1.00 37.81 ? 58 C A "C4'" 1 +ATOM 1221 O "O4'" . C A 1 60 ? 2.829 51.169 27.934 1.00 42.73 ? 58 C A "O4'" 1 +ATOM 1222 C "C3'" . C A 1 60 ? 3.810 49.044 27.703 1.00 42.94 ? 58 C A "C3'" 1 +ATOM 1223 O "O3'" . C A 1 60 ? 3.593 47.632 27.521 1.00 42.01 ? 58 C A "O3'" 1 +ATOM 1224 C "C2'" . C A 1 60 ? 3.981 49.789 26.388 1.00 35.84 ? 58 C A "C2'" 1 +ATOM 1225 O "O2'" . C A 1 60 ? 2.974 49.439 25.458 1.00 43.13 ? 58 C A "O2'" 1 +ATOM 1226 C "C1'" . C A 1 60 ? 3.682 51.221 26.809 1.00 41.77 ? 58 C A "C1'" 1 +ATOM 1227 N N1 . C A 1 60 ? 4.910 51.979 27.153 1.00 29.09 ? 58 C A N1 1 +ATOM 1228 C C2 . C A 1 60 ? 5.646 52.517 26.127 1.00 34.60 ? 58 C A C2 1 +ATOM 1229 O O2 . C A 1 60 ? 5.218 52.331 24.978 1.00 37.19 ? 58 C A O2 1 +ATOM 1230 N N3 . C A 1 60 ? 6.732 53.275 26.413 1.00 28.73 ? 58 C A N3 1 +ATOM 1231 C C4 . C A 1 60 ? 7.086 53.428 27.697 1.00 32.99 ? 58 C A C4 1 +ATOM 1232 N N4 . C A 1 60 ? 8.176 54.151 28.007 1.00 35.21 ? 58 C A N4 1 +ATOM 1233 C C5 . C A 1 60 ? 6.351 52.853 28.763 1.00 36.91 ? 58 C A C5 1 +ATOM 1234 C C6 . C A 1 60 ? 5.272 52.133 28.453 1.00 35.31 ? 58 C A C6 1 +ATOM 1235 P P . C A 1 61 ? 4.836 46.617 27.542 1.00 42.78 ? 59 C A P 1 +ATOM 1236 O OP1 . C A 1 61 ? 4.171 45.282 27.479 1.00 61.92 ? 59 C A OP1 1 +ATOM 1237 O OP2 . C A 1 61 ? 5.857 46.806 28.615 1.00 46.28 ? 59 C A OP2 1 +ATOM 1238 O "O5'" . C A 1 61 ? 5.621 46.798 26.165 1.00 39.53 ? 59 C A "O5'" 1 +ATOM 1239 C "C5'" . C A 1 61 ? 4.989 46.728 24.886 1.00 40.11 ? 59 C A "C5'" 1 +ATOM 1240 C "C4'" . C A 1 61 ? 5.865 47.420 23.855 1.00 38.27 ? 59 C A "C4'" 1 +ATOM 1241 O "O4'" . C A 1 61 ? 5.956 48.836 24.202 1.00 37.08 ? 59 C A "O4'" 1 +ATOM 1242 C "C3'" . C A 1 61 ? 7.325 46.978 23.797 1.00 40.92 ? 59 C A "C3'" 1 +ATOM 1243 O "O3'" . C A 1 61 ? 7.565 45.806 23.041 1.00 39.47 ? 59 C A "O3'" 1 +ATOM 1244 C "C2'" . C A 1 61 ? 8.028 48.200 23.208 1.00 32.60 ? 59 C A "C2'" 1 +ATOM 1245 O "O2'" . C A 1 61 ? 7.809 48.281 21.800 1.00 31.37 ? 59 C A "O2'" 1 +ATOM 1246 C "C1'" . C A 1 61 ? 7.236 49.336 23.852 1.00 33.32 ? 59 C A "C1'" 1 +ATOM 1247 N N1 . C A 1 61 ? 7.907 49.860 25.057 1.00 34.72 ? 59 C A N1 1 +ATOM 1248 C C2 . C A 1 61 ? 8.962 50.754 24.826 1.00 27.19 ? 59 C A C2 1 +ATOM 1249 O O2 . C A 1 61 ? 9.289 50.985 23.644 1.00 28.15 ? 59 C A O2 1 +ATOM 1250 N N3 . C A 1 61 ? 9.584 51.288 25.879 1.00 27.18 ? 59 C A N3 1 +ATOM 1251 C C4 . C A 1 61 ? 9.197 50.974 27.097 1.00 31.89 ? 59 C A C4 1 +ATOM 1252 N N4 . C A 1 61 ? 9.870 51.494 28.089 1.00 23.63 ? 59 C A N4 1 +ATOM 1253 C C5 . C A 1 61 ? 8.100 50.077 27.363 1.00 32.38 ? 59 C A C5 1 +ATOM 1254 C C6 . C A 1 61 ? 7.503 49.541 26.310 1.00 31.83 ? 59 C A C6 1 +ATOM 1255 P P . C A 1 62 ? 8.790 44.870 23.457 1.00 37.87 ? 60 C A P 1 +ATOM 1256 O OP1 . C A 1 62 ? 8.646 43.677 22.560 1.00 46.80 ? 60 C A OP1 1 +ATOM 1257 O OP2 . C A 1 62 ? 8.880 44.816 24.936 1.00 37.24 ? 60 C A OP2 1 +ATOM 1258 O "O5'" . C A 1 62 ? 10.138 45.602 23.050 1.00 37.42 ? 60 C A "O5'" 1 +ATOM 1259 C "C5'" . C A 1 62 ? 10.436 45.892 21.695 1.00 37.22 ? 60 C A "C5'" 1 +ATOM 1260 C "C4'" . C A 1 62 ? 11.695 46.716 21.578 1.00 38.09 ? 60 C A "C4'" 1 +ATOM 1261 O "O4'" . C A 1 62 ? 11.514 48.046 22.149 1.00 34.05 ? 60 C A "O4'" 1 +ATOM 1262 C "C3'" . C A 1 62 ? 12.891 46.165 22.305 1.00 36.05 ? 60 C A "C3'" 1 +ATOM 1263 O "O3'" . C A 1 62 ? 13.532 45.166 21.552 1.00 45.52 ? 60 C A "O3'" 1 +ATOM 1264 C "C2'" . C A 1 62 ? 13.766 47.398 22.488 1.00 38.55 ? 60 C A "C2'" 1 +ATOM 1265 O "O2'" . C A 1 62 ? 14.405 47.715 21.269 1.00 36.84 ? 60 C A "O2'" 1 +ATOM 1266 C "C1'" . C A 1 62 ? 12.710 48.477 22.749 1.00 28.25 ? 60 C A "C1'" 1 +ATOM 1267 N N1 . C A 1 62 ? 12.485 48.680 24.204 1.00 27.74 ? 60 C A N1 1 +ATOM 1268 C C2 . C A 1 62 ? 13.381 49.563 24.793 1.00 31.89 ? 60 C A C2 1 +ATOM 1269 O O2 . C A 1 62 ? 14.254 49.973 24.018 1.00 32.49 ? 60 C A O2 1 +ATOM 1270 N N3 . C A 1 62 ? 13.308 49.901 26.123 1.00 25.58 ? 60 C A N3 1 +ATOM 1271 C C4 . C A 1 62 ? 12.364 49.349 26.842 1.00 30.03 ? 60 C A C4 1 +ATOM 1272 N N4 . C A 1 62 ? 12.346 49.694 28.124 1.00 29.85 ? 60 C A N4 1 +ATOM 1273 C C5 . C A 1 62 ? 11.386 48.422 26.277 1.00 31.80 ? 60 C A C5 1 +ATOM 1274 C C6 . C A 1 62 ? 11.469 48.129 24.953 1.00 34.18 ? 60 C A C6 1 +ATOM 1275 P P . C A 1 63 ? 13.886 43.743 22.210 1.00 40.30 ? 61 C A P 1 +ATOM 1276 O OP1 . C A 1 63 ? 14.365 42.991 21.026 1.00 43.69 ? 61 C A OP1 1 +ATOM 1277 O OP2 . C A 1 63 ? 12.795 43.289 23.085 1.00 36.70 ? 61 C A OP2 1 +ATOM 1278 O "O5'" . C A 1 63 ? 15.088 44.019 23.205 1.00 38.17 ? 61 C A "O5'" 1 +ATOM 1279 C "C5'" . C A 1 63 ? 16.335 44.479 22.718 1.00 33.42 ? 61 C A "C5'" 1 +ATOM 1280 C "C4'" . C A 1 63 ? 17.320 44.537 23.832 1.00 38.50 ? 61 C A "C4'" 1 +ATOM 1281 O "O4'" . C A 1 63 ? 16.924 45.548 24.782 1.00 29.44 ? 61 C A "O4'" 1 +ATOM 1282 C "C3'" . C A 1 63 ? 17.433 43.279 24.680 1.00 37.20 ? 61 C A "C3'" 1 +ATOM 1283 O "O3'" . C A 1 63 ? 18.223 42.289 24.052 1.00 36.88 ? 61 C A "O3'" 1 +ATOM 1284 C "C2'" . C A 1 63 ? 18.062 43.806 25.959 1.00 31.32 ? 61 C A "C2'" 1 +ATOM 1285 O "O2'" . C A 1 63 ? 19.450 43.944 25.764 1.00 35.19 ? 61 C A "O2'" 1 +ATOM 1286 C "C1'" . C A 1 63 ? 17.433 45.215 26.056 1.00 28.83 ? 61 C A "C1'" 1 +ATOM 1287 N N1 . C A 1 63 ? 16.295 45.313 26.972 1.00 25.37 ? 61 C A N1 1 +ATOM 1288 C C2 . C A 1 63 ? 16.530 45.477 28.337 1.00 30.07 ? 61 C A C2 1 +ATOM 1289 O O2 . C A 1 63 ? 17.698 45.481 28.763 1.00 33.74 ? 61 C A O2 1 +ATOM 1290 N N3 . C A 1 63 ? 15.480 45.619 29.160 1.00 27.91 ? 61 C A N3 1 +ATOM 1291 C C4 . C A 1 63 ? 14.221 45.628 28.644 1.00 35.10 ? 61 C A C4 1 +ATOM 1292 N N4 . C A 1 63 ? 13.202 45.784 29.506 1.00 30.65 ? 61 C A N4 1 +ATOM 1293 C C5 . C A 1 63 ? 13.955 45.464 27.248 1.00 31.18 ? 61 C A C5 1 +ATOM 1294 C C6 . C A 1 63 ? 15.023 45.314 26.442 1.00 29.89 ? 61 C A C6 1 +ATOM 1295 P P . U A 1 64 ? 17.814 40.729 24.180 1.00 40.56 ? 62 U A P 1 +ATOM 1296 O OP1 . U A 1 64 ? 18.800 40.073 23.316 1.00 45.71 ? 62 U A OP1 1 +ATOM 1297 O OP2 . U A 1 64 ? 16.354 40.524 24.137 1.00 36.57 ? 62 U A OP2 1 +ATOM 1298 O "O5'" . U A 1 64 ? 18.068 40.436 25.718 1.00 37.48 ? 62 U A "O5'" 1 +ATOM 1299 C "C5'" . U A 1 64 ? 19.372 40.553 26.265 1.00 32.92 ? 62 U A "C5'" 1 +ATOM 1300 C "C4'" . U A 1 64 ? 19.338 40.098 27.698 1.00 35.38 ? 62 U A "C4'" 1 +ATOM 1301 O "O4'" . U A 1 64 ? 18.438 40.988 28.420 1.00 31.23 ? 62 U A "O4'" 1 +ATOM 1302 C "C3'" . U A 1 64 ? 18.803 38.672 27.921 1.00 33.78 ? 62 U A "C3'" 1 +ATOM 1303 O "O3'" . U A 1 64 ? 19.496 38.076 29.006 1.00 34.50 ? 62 U A "O3'" 1 +ATOM 1304 C "C2'" . U A 1 64 ? 17.350 38.906 28.338 1.00 31.89 ? 62 U A "C2'" 1 +ATOM 1305 O "O2'" . U A 1 64 ? 16.808 37.913 29.193 1.00 36.27 ? 62 U A "O2'" 1 +ATOM 1306 C "C1'" . U A 1 64 ? 17.462 40.233 29.097 1.00 31.21 ? 62 U A "C1'" 1 +ATOM 1307 N N1 . U A 1 64 ? 16.207 40.977 29.121 1.00 32.86 ? 62 U A N1 1 +ATOM 1308 C C2 . U A 1 64 ? 15.659 41.169 30.355 1.00 32.43 ? 62 U A C2 1 +ATOM 1309 O O2 . U A 1 64 ? 16.211 40.756 31.359 1.00 39.24 ? 62 U A O2 1 +ATOM 1310 N N3 . U A 1 64 ? 14.454 41.834 30.363 1.00 34.34 ? 62 U A N3 1 +ATOM 1311 C C4 . U A 1 64 ? 13.759 42.289 29.269 1.00 36.35 ? 62 U A C4 1 +ATOM 1312 O O4 . U A 1 64 ? 12.673 42.860 29.425 1.00 46.52 ? 62 U A O4 1 +ATOM 1313 C C5 . U A 1 64 ? 14.395 42.035 28.015 1.00 40.27 ? 62 U A C5 1 +ATOM 1314 C C6 . U A 1 64 ? 15.585 41.396 27.983 1.00 36.53 ? 62 U A C6 1 +ATOM 1315 P P . C A 1 65 ? 20.747 37.069 28.732 1.00 30.30 ? 63 C A P 1 +ATOM 1316 O OP1 . C A 1 65 ? 21.632 37.135 29.877 1.00 25.83 ? 63 C A OP1 1 +ATOM 1317 O OP2 . C A 1 65 ? 21.208 37.180 27.342 1.00 30.25 ? 63 C A OP2 1 +ATOM 1318 O "O5'" . C A 1 65 ? 20.091 35.620 28.935 1.00 30.51 ? 63 C A "O5'" 1 +ATOM 1319 C "C5'" . C A 1 65 ? 19.269 34.998 27.962 1.00 31.43 ? 63 C A "C5'" 1 +ATOM 1320 C "C4'" . C A 1 65 ? 18.440 33.918 28.638 1.00 31.19 ? 63 C A "C4'" 1 +ATOM 1321 O "O4'" . C A 1 65 ? 19.337 32.876 29.151 1.00 26.84 ? 63 C A "O4'" 1 +ATOM 1322 C "C3'" . C A 1 65 ? 17.672 34.422 29.858 1.00 29.53 ? 63 C A "C3'" 1 +ATOM 1323 O "O3'" . C A 1 65 ? 16.532 33.606 30.035 1.00 32.46 ? 63 C A "O3'" 1 +ATOM 1324 C "C2'" . C A 1 65 ? 18.654 34.184 30.997 1.00 25.40 ? 63 C A "C2'" 1 +ATOM 1325 O "O2'" . C A 1 65 ? 18.060 34.142 32.283 1.00 29.45 ? 63 C A "O2'" 1 +ATOM 1326 C "C1'" . C A 1 65 ? 19.289 32.856 30.574 1.00 26.28 ? 63 C A "C1'" 1 +ATOM 1327 N N1 . C A 1 65 ? 20.654 32.686 31.057 1.00 30.61 ? 63 C A N1 1 +ATOM 1328 C C2 . C A 1 65 ? 20.848 32.146 32.308 1.00 29.12 ? 63 C A C2 1 +ATOM 1329 O O2 . C A 1 65 ? 19.881 31.764 32.973 1.00 29.68 ? 63 C A O2 1 +ATOM 1330 N N3 . C A 1 65 ? 22.094 31.989 32.774 1.00 26.69 ? 63 C A N3 1 +ATOM 1331 C C4 . C A 1 65 ? 23.108 32.381 32.045 1.00 26.96 ? 63 C A C4 1 +ATOM 1332 N N4 . C A 1 65 ? 24.283 32.151 32.621 1.00 32.45 ? 63 C A N4 1 +ATOM 1333 C C5 . C A 1 65 ? 22.961 32.930 30.749 1.00 31.77 ? 63 C A C5 1 +ATOM 1334 C C6 . C A 1 65 ? 21.706 33.090 30.287 1.00 31.08 ? 63 C A C6 1 +ATOM 1335 P P . U A 1 66 ? 15.088 34.085 29.451 1.00 36.46 ? 64 U A P 1 +ATOM 1336 O OP1 . U A 1 66 ? 14.329 32.852 29.302 1.00 38.17 ? 64 U A OP1 1 +ATOM 1337 O OP2 . U A 1 66 ? 15.322 34.896 28.217 1.00 36.05 ? 64 U A OP2 1 +ATOM 1338 O "O5'" . U A 1 66 ? 14.489 34.913 30.659 1.00 30.56 ? 64 U A "O5'" 1 +ATOM 1339 C "C5'" . U A 1 66 ? 13.943 34.258 31.791 1.00 35.40 ? 64 U A "C5'" 1 +ATOM 1340 C "C4'" . U A 1 66 ? 13.845 35.189 32.982 1.00 42.59 ? 64 U A "C4'" 1 +ATOM 1341 O "O4'" . U A 1 66 ? 15.170 35.453 33.523 1.00 37.11 ? 64 U A "O4'" 1 +ATOM 1342 C "C3'" . U A 1 66 ? 13.209 36.569 32.731 1.00 42.62 ? 64 U A "C3'" 1 +ATOM 1343 O "O3'" . U A 1 66 ? 12.525 36.938 33.919 1.00 43.19 ? 64 U A "O3'" 1 +ATOM 1344 C "C2'" . U A 1 66 ? 14.436 37.471 32.601 1.00 42.97 ? 64 U A "C2'" 1 +ATOM 1345 O "O2'" . U A 1 66 ? 14.183 38.847 32.829 1.00 40.41 ? 64 U A "O2'" 1 +ATOM 1346 C "C1'" . U A 1 66 ? 15.348 36.863 33.663 1.00 34.32 ? 64 U A "C1'" 1 +ATOM 1347 N N1 . U A 1 66 ? 16.791 37.223 33.558 1.00 33.19 ? 64 U A N1 1 +ATOM 1348 C C2 . U A 1 66 ? 17.513 37.309 34.754 1.00 34.19 ? 64 U A C2 1 +ATOM 1349 O O2 . U A 1 66 ? 17.019 37.098 35.853 1.00 35.39 ? 64 U A O2 1 +ATOM 1350 N N3 . U A 1 66 ? 18.844 37.626 34.652 1.00 34.46 ? 64 U A N3 1 +ATOM 1351 C C4 . U A 1 66 ? 19.508 37.906 33.487 1.00 29.85 ? 64 U A C4 1 +ATOM 1352 O O4 . U A 1 66 ? 20.702 38.204 33.567 1.00 40.56 ? 64 U A O4 1 +ATOM 1353 C C5 . U A 1 66 ? 18.729 37.778 32.293 1.00 32.82 ? 64 U A C5 1 +ATOM 1354 C C6 . U A 1 66 ? 17.414 37.467 32.358 1.00 30.95 ? 64 U A C6 1 +ATOM 1355 P P . U A 1 67 ? 10.939 37.244 33.919 1.00 41.40 ? 65 U A P 1 +ATOM 1356 O OP1 . U A 1 67 ? 10.176 35.964 34.010 1.00 49.20 ? 65 U A OP1 1 +ATOM 1357 O OP2 . U A 1 67 ? 10.753 38.146 32.752 1.00 42.31 ? 65 U A OP2 1 +ATOM 1358 O "O5'" . U A 1 67 ? 10.748 38.030 35.286 1.00 46.97 ? 65 U A "O5'" 1 +ATOM 1359 C "C5'" . U A 1 67 ? 11.514 39.194 35.549 1.00 43.43 ? 65 U A "C5'" 1 +ATOM 1360 C "C4'" . U A 1 67 ? 12.116 39.165 36.929 1.00 43.61 ? 65 U A "C4'" 1 +ATOM 1361 O "O4'" . U A 1 67 ? 13.424 38.550 36.859 1.00 44.70 ? 65 U A "O4'" 1 +ATOM 1362 C "C3'" . U A 1 67 ? 12.386 40.543 37.522 1.00 45.18 ? 65 U A "C3'" 1 +ATOM 1363 O "O3'" . U A 1 67 ? 11.240 41.089 38.134 1.00 52.92 ? 65 U A "O3'" 1 +ATOM 1364 C "C2'" . U A 1 67 ? 13.560 40.304 38.461 1.00 46.77 ? 65 U A "C2'" 1 +ATOM 1365 O "O2'" . U A 1 67 ? 13.136 39.740 39.697 1.00 48.87 ? 65 U A "O2'" 1 +ATOM 1366 C "C1'" . U A 1 67 ? 14.333 39.232 37.705 1.00 45.65 ? 65 U A "C1'" 1 +ATOM 1367 N N1 . U A 1 67 ? 15.465 39.743 36.886 1.00 37.24 ? 65 U A N1 1 +ATOM 1368 C C2 . U A 1 67 ? 16.628 40.045 37.544 1.00 39.95 ? 65 U A C2 1 +ATOM 1369 O O2 . U A 1 67 ? 16.738 39.968 38.756 1.00 45.20 ? 65 U A O2 1 +ATOM 1370 N N3 . U A 1 67 ? 17.665 40.442 36.744 1.00 38.14 ? 65 U A N3 1 +ATOM 1371 C C4 . U A 1 67 ? 17.653 40.562 35.382 1.00 36.93 ? 65 U A C4 1 +ATOM 1372 O O4 . U A 1 67 ? 18.683 40.939 34.821 1.00 37.09 ? 65 U A O4 1 +ATOM 1373 C C5 . U A 1 67 ? 16.402 40.224 34.758 1.00 36.96 ? 65 U A C5 1 +ATOM 1374 C C6 . U A 1 67 ? 15.389 39.834 35.519 1.00 34.51 ? 65 U A C6 1 +ATOM 1375 P P . C A 1 68 ? 10.889 42.659 37.977 1.00 57.36 ? 66 C A P 1 +ATOM 1376 O OP1 . C A 1 68 ? 9.520 42.797 38.527 1.00 56.85 ? 66 C A OP1 1 +ATOM 1377 O OP2 . C A 1 68 ? 11.147 43.212 36.634 1.00 47.85 ? 66 C A OP2 1 +ATOM 1378 O "O5'" . C A 1 68 ? 11.930 43.327 38.947 1.00 49.67 ? 66 C A "O5'" 1 +ATOM 1379 C "C5'" . C A 1 68 ? 11.915 42.964 40.306 1.00 53.06 ? 66 C A "C5'" 1 +ATOM 1380 C "C4'" . C A 1 68 ? 13.119 43.488 41.000 1.00 51.37 ? 66 C A "C4'" 1 +ATOM 1381 O "O4'" . C A 1 68 ? 14.284 42.747 40.584 1.00 59.00 ? 66 C A "O4'" 1 +ATOM 1382 C "C3'" . C A 1 68 ? 13.491 44.927 40.705 1.00 56.06 ? 66 C A "C3'" 1 +ATOM 1383 O "O3'" . C A 1 68 ? 12.676 45.847 41.398 1.00 57.47 ? 66 C A "O3'" 1 +ATOM 1384 C "C2'" . C A 1 68 ? 14.947 44.955 41.124 1.00 55.31 ? 66 C A "C2'" 1 +ATOM 1385 O "O2'" . C A 1 68 ? 15.045 44.954 42.539 1.00 55.68 ? 66 C A "O2'" 1 +ATOM 1386 C "C1'" . C A 1 68 ? 15.415 43.588 40.620 1.00 56.75 ? 66 C A "C1'" 1 +ATOM 1387 N N1 . C A 1 68 ? 15.981 43.653 39.256 1.00 51.23 ? 66 C A N1 1 +ATOM 1388 C C2 . C A 1 68 ? 17.305 44.068 39.149 1.00 50.03 ? 66 C A C2 1 +ATOM 1389 O O2 . C A 1 68 ? 17.891 44.340 40.206 1.00 54.36 ? 66 C A O2 1 +ATOM 1390 N N3 . C A 1 68 ? 17.887 44.148 37.922 1.00 48.08 ? 66 C A N3 1 +ATOM 1391 C C4 . C A 1 68 ? 17.165 43.837 36.829 1.00 46.35 ? 66 C A C4 1 +ATOM 1392 N N4 . C A 1 68 ? 17.762 43.937 35.628 1.00 46.72 ? 66 C A N4 1 +ATOM 1393 C C5 . C A 1 68 ? 15.794 43.417 36.917 1.00 49.32 ? 66 C A C5 1 +ATOM 1394 C C6 . C A 1 68 ? 15.230 43.351 38.141 1.00 48.44 ? 66 C A C6 1 +ATOM 1395 P P . C A 1 69 ? 12.488 47.358 40.879 1.00 54.86 ? 67 C A P 1 +ATOM 1396 O OP1 . C A 1 69 ? 11.696 48.014 41.936 1.00 58.65 ? 67 C A OP1 1 +ATOM 1397 O OP2 . C A 1 69 ? 11.882 47.385 39.521 1.00 60.24 ? 67 C A OP2 1 +ATOM 1398 O "O5'" . C A 1 69 ? 13.961 47.971 40.942 1.00 48.73 ? 67 C A "O5'" 1 +ATOM 1399 C "C5'" . C A 1 69 ? 14.542 48.303 42.194 1.00 50.88 ? 67 C A "C5'" 1 +ATOM 1400 C "C4'" . C A 1 69 ? 15.929 48.882 42.044 1.00 55.52 ? 67 C A "C4'" 1 +ATOM 1401 O "O4'" . C A 1 69 ? 16.818 47.878 41.489 1.00 56.58 ? 67 C A "O4'" 1 +ATOM 1402 C "C3'" . C A 1 69 ? 16.066 50.051 41.087 1.00 52.42 ? 67 C A "C3'" 1 +ATOM 1403 O "O3'" . C A 1 69 ? 15.641 51.290 41.620 1.00 64.05 ? 67 C A "O3'" 1 +ATOM 1404 C "C2'" . C A 1 69 ? 17.537 49.998 40.723 1.00 53.64 ? 67 C A "C2'" 1 +ATOM 1405 O "O2'" . C A 1 69 ? 18.348 50.502 41.771 1.00 59.04 ? 67 C A "O2'" 1 +ATOM 1406 C "C1'" . C A 1 69 ? 17.752 48.493 40.624 1.00 49.07 ? 67 C A "C1'" 1 +ATOM 1407 N N1 . C A 1 69 ? 17.495 48.024 39.248 1.00 44.62 ? 67 C A N1 1 +ATOM 1408 C C2 . C A 1 69 ? 18.538 48.126 38.378 1.00 43.83 ? 67 C A C2 1 +ATOM 1409 O O2 . C A 1 69 ? 19.617 48.587 38.799 1.00 48.82 ? 67 C A O2 1 +ATOM 1410 N N3 . C A 1 69 ? 18.367 47.731 37.104 1.00 41.00 ? 67 C A N3 1 +ATOM 1411 C C4 . C A 1 69 ? 17.205 47.252 36.704 1.00 38.09 ? 67 C A C4 1 +ATOM 1412 N N4 . C A 1 69 ? 17.144 46.890 35.425 1.00 34.89 ? 67 C A N4 1 +ATOM 1413 C C5 . C A 1 69 ? 16.081 47.155 37.583 1.00 47.47 ? 67 C A C5 1 +ATOM 1414 C C6 . C A 1 69 ? 16.268 47.559 38.850 1.00 46.98 ? 67 C A C6 1 +ATOM 1415 P P . G A 1 70 ? 15.020 52.414 40.645 1.00 59.61 ? 68 G A P 1 +ATOM 1416 O OP1 . G A 1 70 ? 14.552 53.501 41.540 1.00 72.77 ? 68 G A OP1 1 +ATOM 1417 O OP2 . G A 1 70 ? 14.002 51.921 39.681 1.00 49.41 ? 68 G A OP2 1 +ATOM 1418 O "O5'" . G A 1 70 ? 16.283 52.874 39.783 1.00 46.14 ? 68 G A "O5'" 1 +ATOM 1419 C "C5'" . G A 1 70 ? 17.449 53.359 40.424 1.00 47.51 ? 68 G A "C5'" 1 +ATOM 1420 C "C4'" . G A 1 70 ? 18.584 53.567 39.464 1.00 48.50 ? 68 G A "C4'" 1 +ATOM 1421 O "O4'" . G A 1 70 ? 19.066 52.287 38.978 1.00 47.69 ? 68 G A "O4'" 1 +ATOM 1422 C "C3'" . G A 1 70 ? 18.303 54.353 38.183 1.00 46.43 ? 68 G A "C3'" 1 +ATOM 1423 O "O3'" . G A 1 70 ? 18.203 55.758 38.371 1.00 48.55 ? 68 G A "O3'" 1 +ATOM 1424 C "C2'" . G A 1 70 ? 19.480 53.948 37.313 1.00 44.28 ? 68 G A "C2'" 1 +ATOM 1425 O "O2'" . G A 1 70 ? 20.671 54.619 37.729 1.00 44.77 ? 68 G A "O2'" 1 +ATOM 1426 C "C1'" . G A 1 70 ? 19.614 52.455 37.679 1.00 46.97 ? 68 G A "C1'" 1 +ATOM 1427 N N9 . G A 1 70 ? 18.886 51.593 36.718 1.00 37.59 ? 68 G A N9 1 +ATOM 1428 C C8 . G A 1 70 ? 17.616 51.072 36.843 1.00 41.67 ? 68 G A C8 1 +ATOM 1429 N N7 . G A 1 70 ? 17.262 50.379 35.788 1.00 39.14 ? 68 G A N7 1 +ATOM 1430 C C5 . G A 1 70 ? 18.360 50.441 34.942 1.00 37.72 ? 68 G A C5 1 +ATOM 1431 C C6 . G A 1 70 ? 18.575 49.877 33.657 1.00 30.09 ? 68 G A C6 1 +ATOM 1432 O O6 . G A 1 70 ? 17.764 49.193 33.021 1.00 30.41 ? 68 G A O6 1 +ATOM 1433 N N1 . G A 1 70 ? 19.827 50.218 33.111 1.00 31.26 ? 68 G A N1 1 +ATOM 1434 C C2 . G A 1 70 ? 20.760 51.005 33.770 1.00 34.28 ? 68 G A C2 1 +ATOM 1435 N N2 . G A 1 70 ? 21.923 51.268 33.149 1.00 32.54 ? 68 G A N2 1 +ATOM 1436 N N3 . G A 1 70 ? 20.569 51.509 34.972 1.00 37.08 ? 68 G A N3 1 +ATOM 1437 C C4 . G A 1 70 ? 19.353 51.215 35.493 1.00 37.08 ? 68 G A C4 1 +ATOM 1438 P P . A A 1 71 ? 17.200 56.661 37.472 1.00 52.93 ? 69 A A P 1 +ATOM 1439 O OP1 . A A 1 71 ? 17.196 57.980 38.168 1.00 59.59 ? 69 A A OP1 1 +ATOM 1440 O OP2 . A A 1 71 ? 15.874 56.050 37.169 1.00 47.49 ? 69 A A OP2 1 +ATOM 1441 O "O5'" . A A 1 71 ? 17.974 56.811 36.092 1.00 43.31 ? 69 A A "O5'" 1 +ATOM 1442 C "C5'" . A A 1 71 ? 19.245 57.442 36.052 1.00 44.59 ? 69 A A "C5'" 1 +ATOM 1443 C "C4'" . A A 1 71 ? 19.971 57.076 34.798 1.00 44.59 ? 69 A A "C4'" 1 +ATOM 1444 O "O4'" . A A 1 71 ? 20.094 55.627 34.770 1.00 44.50 ? 69 A A "O4'" 1 +ATOM 1445 C "C3'" . A A 1 71 ? 19.277 57.397 33.476 1.00 47.19 ? 69 A A "C3'" 1 +ATOM 1446 O "O3'" . A A 1 71 ? 19.403 58.744 33.021 1.00 44.40 ? 69 A A "O3'" 1 +ATOM 1447 C "C2'" . A A 1 71 ? 19.950 56.430 32.543 1.00 38.33 ? 69 A A "C2'" 1 +ATOM 1448 O "O2'" . A A 1 71 ? 21.253 56.902 32.278 1.00 39.53 ? 69 A A "O2'" 1 +ATOM 1449 C "C1'" . A A 1 71 ? 20.063 55.180 33.435 1.00 42.51 ? 69 A A "C1'" 1 +ATOM 1450 N N9 . A A 1 71 ? 18.890 54.311 33.247 1.00 37.48 ? 69 A A N9 1 +ATOM 1451 C C8 . A A 1 71 ? 17.743 54.243 34.007 1.00 32.89 ? 69 A A C8 1 +ATOM 1452 N N7 . A A 1 71 ? 16.884 53.385 33.493 1.00 36.72 ? 69 A A N7 1 +ATOM 1453 C C5 . A A 1 71 ? 17.508 52.870 32.364 1.00 35.17 ? 69 A A C5 1 +ATOM 1454 C C6 . A A 1 71 ? 17.125 51.934 31.404 1.00 28.92 ? 69 A A C6 1 +ATOM 1455 N N6 . A A 1 71 ? 15.940 51.314 31.406 1.00 33.61 ? 69 A A N6 1 +ATOM 1456 N N1 . A A 1 71 ? 17.986 51.694 30.407 1.00 33.54 ? 69 A A N1 1 +ATOM 1457 C C2 . A A 1 71 ? 19.155 52.329 30.347 1.00 29.85 ? 69 A A C2 1 +ATOM 1458 N N3 . A A 1 71 ? 19.629 53.204 31.205 1.00 30.21 ? 69 A A N3 1 +ATOM 1459 C C4 . A A 1 71 ? 18.749 53.433 32.191 1.00 33.01 ? 69 A A C4 1 +ATOM 1460 P P . G A 1 72 ? 18.304 59.369 32.014 1.00 52.70 ? 70 G A P 1 +ATOM 1461 O OP1 . G A 1 72 ? 18.788 60.745 31.728 1.00 61.17 ? 70 G A OP1 1 +ATOM 1462 O OP2 . G A 1 72 ? 16.936 59.008 32.406 1.00 38.95 ? 70 G A OP2 1 +ATOM 1463 O "O5'" . G A 1 72 ? 18.292 58.492 30.673 1.00 47.36 ? 70 G A "O5'" 1 +ATOM 1464 C "C5'" . G A 1 72 ? 19.259 58.709 29.671 1.00 47.23 ? 70 G A "C5'" 1 +ATOM 1465 C "C4'" . G A 1 72 ? 19.332 57.610 28.632 1.00 42.03 ? 70 G A "C4'" 1 +ATOM 1466 O "O4'" . G A 1 72 ? 19.213 56.268 29.195 1.00 46.39 ? 70 G A "O4'" 1 +ATOM 1467 C "C3'" . G A 1 72 ? 18.315 57.603 27.508 1.00 36.17 ? 70 G A "C3'" 1 +ATOM 1468 O "O3'" . G A 1 72 ? 18.533 58.663 26.586 1.00 35.77 ? 70 G A "O3'" 1 +ATOM 1469 C "C2'" . G A 1 72 ? 18.582 56.218 26.910 1.00 35.81 ? 70 G A "C2'" 1 +ATOM 1470 O "O2'" . G A 1 72 ? 19.854 56.252 26.283 1.00 30.60 ? 70 G A "O2'" 1 +ATOM 1471 C "C1'" . G A 1 72 ? 18.773 55.382 28.183 1.00 38.14 ? 70 G A "C1'" 1 +ATOM 1472 N N9 . G A 1 72 ? 17.513 54.731 28.619 1.00 34.63 ? 70 G A N9 1 +ATOM 1473 C C8 . G A 1 72 ? 16.819 54.921 29.798 1.00 34.12 ? 70 G A C8 1 +ATOM 1474 N N7 . G A 1 72 ? 15.717 54.215 29.891 1.00 29.17 ? 70 G A N7 1 +ATOM 1475 C C5 . G A 1 72 ? 15.688 53.470 28.716 1.00 34.87 ? 70 G A C5 1 +ATOM 1476 C C6 . G A 1 72 ? 14.762 52.476 28.258 1.00 30.05 ? 70 G A C6 1 +ATOM 1477 O O6 . G A 1 72 ? 13.742 52.070 28.815 1.00 31.66 ? 70 G A O6 1 +ATOM 1478 N N1 . G A 1 72 ? 15.085 51.987 26.990 1.00 29.28 ? 70 G A N1 1 +ATOM 1479 C C2 . G A 1 72 ? 16.231 52.331 26.292 1.00 31.84 ? 70 G A C2 1 +ATOM 1480 N N2 . G A 1 72 ? 16.393 51.732 25.108 1.00 31.12 ? 70 G A N2 1 +ATOM 1481 N N3 . G A 1 72 ? 17.119 53.242 26.708 1.00 33.26 ? 70 G A N3 1 +ATOM 1482 C C4 . G A 1 72 ? 16.794 53.775 27.917 1.00 32.04 ? 70 G A C4 1 +ATOM 1483 P P . G A 1 73 ? 17.286 59.454 25.957 1.00 37.93 ? 71 G A P 1 +ATOM 1484 O OP1 . G A 1 73 ? 17.745 60.620 25.213 1.00 34.58 ? 71 G A OP1 1 +ATOM 1485 O OP2 . G A 1 73 ? 16.244 59.536 26.991 1.00 38.87 ? 71 G A OP2 1 +ATOM 1486 O "O5'" . G A 1 73 ? 16.818 58.542 24.734 1.00 32.09 ? 71 G A "O5'" 1 +ATOM 1487 C "C5'" . G A 1 73 ? 17.756 58.130 23.744 1.00 36.25 ? 71 G A "C5'" 1 +ATOM 1488 C "C4'" . G A 1 73 ? 17.261 56.910 23.007 1.00 30.25 ? 71 G A "C4'" 1 +ATOM 1489 O "O4'" . G A 1 73 ? 17.113 55.799 23.921 1.00 34.09 ? 71 G A "O4'" 1 +ATOM 1490 C "C3'" . G A 1 73 ? 15.893 57.037 22.356 1.00 28.88 ? 71 G A "C3'" 1 +ATOM 1491 O "O3'" . G A 1 73 ? 16.010 57.617 21.083 1.00 28.29 ? 71 G A "O3'" 1 +ATOM 1492 C "C2'" . G A 1 73 ? 15.454 55.584 22.236 1.00 28.81 ? 71 G A "C2'" 1 +ATOM 1493 O "O2'" . G A 1 73 ? 16.165 54.986 21.169 1.00 27.63 ? 71 G A "O2'" 1 +ATOM 1494 C "C1'" . G A 1 73 ? 16.012 54.992 23.513 1.00 23.99 ? 71 G A "C1'" 1 +ATOM 1495 N N9 . G A 1 73 ? 15.024 54.970 24.595 1.00 28.55 ? 71 G A N9 1 +ATOM 1496 C C8 . G A 1 73 ? 15.074 55.660 25.787 1.00 29.72 ? 71 G A C8 1 +ATOM 1497 N N7 . G A 1 73 ? 14.101 55.376 26.596 1.00 32.22 ? 71 G A N7 1 +ATOM 1498 C C5 . G A 1 73 ? 13.338 54.461 25.875 1.00 30.34 ? 71 G A C5 1 +ATOM 1499 C C6 . G A 1 73 ? 12.171 53.821 26.270 1.00 27.15 ? 71 G A C6 1 +ATOM 1500 O O6 . G A 1 73 ? 11.627 53.995 27.359 1.00 30.44 ? 71 G A O6 1 +ATOM 1501 N N1 . G A 1 73 ? 11.687 52.963 25.281 1.00 25.45 ? 71 G A N1 1 +ATOM 1502 C C2 . G A 1 73 ? 12.315 52.764 24.070 1.00 32.21 ? 71 G A C2 1 +ATOM 1503 N N2 . G A 1 73 ? 11.724 51.922 23.211 1.00 28.38 ? 71 G A N2 1 +ATOM 1504 N N3 . G A 1 73 ? 13.447 53.370 23.680 1.00 29.06 ? 71 G A N3 1 +ATOM 1505 C C4 . G A 1 73 ? 13.880 54.196 24.638 1.00 30.10 ? 71 G A C4 1 +ATOM 1506 P P . G A 1 74 ? 14.815 58.406 20.428 1.00 29.03 ? 72 G A P 1 +ATOM 1507 O OP1 . G A 1 74 ? 15.294 59.057 19.173 1.00 29.21 ? 72 G A OP1 1 +ATOM 1508 O OP2 . G A 1 74 ? 14.044 59.134 21.415 1.00 26.61 ? 72 G A OP2 1 +ATOM 1509 O "O5'" . G A 1 74 ? 13.798 57.244 19.936 1.00 29.31 ? 72 G A "O5'" 1 +ATOM 1510 C "C5'" . G A 1 74 ? 14.153 56.263 18.955 1.00 31.53 ? 72 G A "C5'" 1 +ATOM 1511 C "C4'" . G A 1 74 ? 12.976 55.351 18.622 1.00 32.33 ? 72 G A "C4'" 1 +ATOM 1512 O "O4'" . G A 1 74 ? 12.425 54.802 19.845 1.00 30.10 ? 72 G A "O4'" 1 +ATOM 1513 C "C3'" . G A 1 74 ? 11.820 56.040 17.935 1.00 30.49 ? 72 G A "C3'" 1 +ATOM 1514 O "O3'" . G A 1 74 ? 11.133 55.098 17.099 1.00 34.32 ? 72 G A "O3'" 1 +ATOM 1515 C "C2'" . G A 1 74 ? 10.921 56.436 19.107 1.00 27.95 ? 72 G A "C2'" 1 +ATOM 1516 O "O2'" . G A 1 74 ? 9.573 56.622 18.708 1.00 30.11 ? 72 G A "O2'" 1 +ATOM 1517 C "C1'" . G A 1 74 ? 11.083 55.234 20.012 1.00 32.76 ? 72 G A "C1'" 1 +ATOM 1518 N N9 . G A 1 74 ? 10.882 55.451 21.440 1.00 27.12 ? 72 G A N9 1 +ATOM 1519 C C8 . G A 1 74 ? 11.748 56.130 22.255 1.00 26.57 ? 72 G A C8 1 +ATOM 1520 N N7 . G A 1 74 ? 11.382 56.093 23.492 1.00 24.89 ? 72 G A N7 1 +ATOM 1521 C C5 . G A 1 74 ? 10.194 55.385 23.478 1.00 25.70 ? 72 G A C5 1 +ATOM 1522 C C6 . G A 1 74 ? 9.372 55.082 24.566 1.00 27.03 ? 72 G A C6 1 +ATOM 1523 O O6 . G A 1 74 ? 9.568 55.407 25.744 1.00 29.33 ? 72 G A O6 1 +ATOM 1524 N N1 . G A 1 74 ? 8.282 54.288 24.165 1.00 31.34 ? 72 G A N1 1 +ATOM 1525 C C2 . G A 1 74 ? 8.017 53.877 22.864 1.00 27.09 ? 72 G A C2 1 +ATOM 1526 N N2 . G A 1 74 ? 6.887 53.151 22.665 1.00 31.30 ? 72 G A N2 1 +ATOM 1527 N N3 . G A 1 74 ? 8.777 54.207 21.829 1.00 29.17 ? 72 G A N3 1 +ATOM 1528 C C4 . G A 1 74 ? 9.880 54.930 22.232 1.00 27.64 ? 72 G A C4 1 +ATOM 1529 P P . U A 1 75 ? 11.447 55.046 15.525 1.00 39.15 ? 73 U A P 1 +ATOM 1530 O OP1 . U A 1 75 ? 12.874 55.378 15.265 1.00 38.06 ? 73 U A OP1 1 +ATOM 1531 O OP2 . U A 1 75 ? 10.428 55.817 14.823 1.00 38.81 ? 73 U A OP2 1 +ATOM 1532 O "O5'" . U A 1 75 ? 11.248 53.513 15.143 1.00 42.28 ? 73 U A "O5'" 1 +ATOM 1533 C "C5'" . U A 1 75 ? 12.146 52.501 15.567 1.00 38.87 ? 73 U A "C5'" 1 +ATOM 1534 C "C4'" . U A 1 75 ? 11.531 51.135 15.347 1.00 44.70 ? 73 U A "C4'" 1 +ATOM 1535 O "O4'" . U A 1 75 ? 10.689 50.790 16.486 1.00 40.21 ? 73 U A "O4'" 1 +ATOM 1536 C "C3'" . U A 1 75 ? 10.629 51.055 14.116 1.00 40.30 ? 73 U A "C3'" 1 +ATOM 1537 O "O3'" . U A 1 75 ? 10.738 49.761 13.517 1.00 48.60 ? 73 U A "O3'" 1 +ATOM 1538 C "C2'" . U A 1 75 ? 9.238 51.273 14.708 1.00 41.51 ? 73 U A "C2'" 1 +ATOM 1539 O "O2'" . U A 1 75 ? 8.185 50.764 13.930 1.00 42.07 ? 73 U A "O2'" 1 +ATOM 1540 C "C1'" . U A 1 75 ? 9.358 50.571 16.056 1.00 37.93 ? 73 U A "C1'" 1 +ATOM 1541 N N1 . U A 1 75 ? 8.458 51.070 17.117 1.00 40.10 ? 73 U A N1 1 +ATOM 1542 C C2 . U A 1 75 ? 7.410 50.266 17.564 1.00 40.55 ? 73 U A C2 1 +ATOM 1543 O O2 . U A 1 75 ? 7.174 49.185 17.111 1.00 34.58 ? 73 U A O2 1 +ATOM 1544 N N3 . U A 1 75 ? 6.636 50.741 18.576 1.00 37.46 ? 73 U A N3 1 +ATOM 1545 C C4 . U A 1 75 ? 6.786 51.946 19.213 1.00 43.74 ? 73 U A C4 1 +ATOM 1546 O O4 . U A 1 75 ? 6.017 52.250 20.125 1.00 40.71 ? 73 U A O4 1 +ATOM 1547 C C5 . U A 1 75 ? 7.869 52.742 18.712 1.00 38.12 ? 73 U A C5 1 +ATOM 1548 C C6 . U A 1 75 ? 8.651 52.281 17.731 1.00 39.05 ? 73 U A C6 1 +ATOM 1549 P P . C A 1 76 ? 11.355 49.593 12.031 1.00 53.60 ? 74 C A P 1 +ATOM 1550 O OP1 . C A 1 76 ? 10.808 50.629 11.133 1.00 46.04 ? 74 C A OP1 1 +ATOM 1551 O OP2 . C A 1 76 ? 11.314 48.159 11.645 1.00 60.33 ? 74 C A OP2 1 +ATOM 1552 O "O5'" . C A 1 76 ? 12.884 49.945 12.179 1.00 52.02 ? 74 C A "O5'" 1 +ATOM 1553 C "C5'" . C A 1 76 ? 13.812 48.957 12.570 1.00 49.02 ? 74 C A "C5'" 1 +ATOM 1554 C "C4'" . C A 1 76 ? 15.170 49.562 12.717 1.00 51.31 ? 74 C A "C4'" 1 +ATOM 1555 O "O4'" . C A 1 76 ? 15.515 50.258 11.484 1.00 53.58 ? 74 C A "O4'" 1 +ATOM 1556 C "C3'" . C A 1 76 ? 15.282 50.598 13.826 1.00 48.09 ? 74 C A "C3'" 1 +ATOM 1557 O "O3'" . C A 1 76 ? 16.587 50.525 14.362 1.00 42.69 ? 74 C A "O3'" 1 +ATOM 1558 C "C2'" . C A 1 76 ? 15.135 51.909 13.064 1.00 49.87 ? 74 C A "C2'" 1 +ATOM 1559 O "O2'" . C A 1 76 ? 15.672 53.038 13.710 1.00 48.85 ? 74 C A "O2'" 1 +ATOM 1560 C "C1'" . C A 1 76 ? 15.895 51.575 11.790 1.00 51.75 ? 74 C A "C1'" 1 +ATOM 1561 N N1 . C A 1 76 ? 15.614 52.454 10.643 1.00 49.39 ? 74 C A N1 1 +ATOM 1562 C C2 . C A 1 76 ? 16.652 53.316 10.267 1.00 47.66 ? 74 C A C2 1 +ATOM 1563 O O2 . C A 1 76 ? 17.728 53.281 10.888 1.00 47.66 ? 74 C A O2 1 +ATOM 1564 N N3 . C A 1 76 ? 16.483 54.147 9.238 1.00 45.77 ? 74 C A N3 1 +ATOM 1565 C C4 . C A 1 76 ? 15.315 54.151 8.596 1.00 48.74 ? 74 C A C4 1 +ATOM 1566 N N4 . C A 1 76 ? 15.206 55.009 7.583 1.00 48.69 ? 74 C A N4 1 +ATOM 1567 C C5 . C A 1 76 ? 14.215 53.312 8.969 1.00 47.45 ? 74 C A C5 1 +ATOM 1568 C C6 . C A 1 76 ? 14.410 52.471 9.999 1.00 48.78 ? 74 C A C6 1 +ATOM 1569 P P . A A 1 77 ? 16.842 49.660 15.690 1.00 48.35 ? 75 A A P 1 +ATOM 1570 O OP1 . A A 1 77 ? 18.289 49.696 16.012 1.00 41.37 ? 75 A A OP1 1 +ATOM 1571 O OP2 . A A 1 77 ? 16.030 48.429 15.611 1.00 47.77 ? 75 A A OP2 1 +ATOM 1572 O "O5'" . A A 1 77 ? 16.052 50.501 16.805 1.00 46.97 ? 75 A A "O5'" 1 +ATOM 1573 C "C5'" . A A 1 77 ? 16.378 51.857 17.062 1.00 45.09 ? 75 A A "C5'" 1 +ATOM 1574 C "C4'" . A A 1 77 ? 15.799 52.290 18.381 1.00 40.95 ? 75 A A "C4'" 1 +ATOM 1575 O "O4'" . A A 1 77 ? 14.356 52.313 18.309 1.00 35.13 ? 75 A A "O4'" 1 +ATOM 1576 C "C3'" . A A 1 77 ? 16.133 51.367 19.522 1.00 37.57 ? 75 A A "C3'" 1 +ATOM 1577 O "O3'" . A A 1 77 ? 17.329 51.787 20.124 1.00 49.62 ? 75 A A "O3'" 1 +ATOM 1578 C "C2'" . A A 1 77 ? 14.927 51.428 20.454 1.00 40.32 ? 75 A A "C2'" 1 +ATOM 1579 O "O2'" . A A 1 77 ? 15.065 52.433 21.473 1.00 34.94 ? 75 A A "O2'" 1 +ATOM 1580 C "C1'" . A A 1 77 ? 13.794 51.801 19.500 1.00 36.57 ? 75 A A "C1'" 1 +ATOM 1581 N N9 . A A 1 77 ? 12.996 50.638 19.115 1.00 35.96 ? 75 A A N9 1 +ATOM 1582 C C8 . A A 1 77 ? 13.324 49.639 18.216 1.00 38.04 ? 75 A A C8 1 +ATOM 1583 N N7 . A A 1 77 ? 12.356 48.760 18.097 1.00 42.11 ? 75 A A N7 1 +ATOM 1584 C C5 . A A 1 77 ? 11.365 49.204 18.946 1.00 35.45 ? 75 A A C5 1 +ATOM 1585 C C6 . A A 1 77 ? 10.109 48.716 19.294 1.00 36.90 ? 75 A A C6 1 +ATOM 1586 N N6 . A A 1 77 ? 9.554 47.594 18.778 1.00 37.86 ? 75 A A N6 1 +ATOM 1587 N N1 . A A 1 77 ? 9.421 49.451 20.192 1.00 32.40 ? 75 A A N1 1 +ATOM 1588 C C2 . A A 1 77 ? 9.905 50.561 20.744 1.00 37.28 ? 75 A A C2 1 +ATOM 1589 N N3 . A A 1 77 ? 11.112 51.099 20.504 1.00 36.10 ? 75 A A N3 1 +ATOM 1590 C C4 . A A 1 77 ? 11.771 50.373 19.594 1.00 34.92 ? 75 A A C4 1 +ATOM 1591 P P . U A 1 78 ? 18.653 50.881 19.985 1.00 63.38 ? 76 U A P 1 +ATOM 1592 O OP1 . U A 1 78 ? 19.726 51.710 20.544 1.00 49.75 ? 76 U A OP1 1 +ATOM 1593 O OP2 . U A 1 78 ? 18.859 50.371 18.595 1.00 61.77 ? 76 U A OP2 1 +ATOM 1594 O "O5'" . U A 1 78 ? 18.325 49.643 20.942 1.00 50.41 ? 76 U A "O5'" 1 +ATOM 1595 C "C5'" . U A 1 78 ? 18.184 49.848 22.344 1.00 42.37 ? 76 U A "C5'" 1 +ATOM 1596 C "C4'" . U A 1 78 ? 19.522 50.027 23.049 1.00 46.54 ? 76 U A "C4'" 1 +ATOM 1597 O "O4'" . U A 1 78 ? 19.261 50.504 24.395 1.00 40.68 ? 76 U A "O4'" 1 +ATOM 1598 C "C3'" . U A 1 78 ? 20.346 48.762 23.228 1.00 40.91 ? 76 U A "C3'" 1 +ATOM 1599 O "O3'" . U A 1 78 ? 21.696 49.150 23.462 1.00 44.86 ? 76 U A "O3'" 1 +ATOM 1600 C "C2'" . U A 1 78 ? 19.782 48.211 24.523 1.00 42.69 ? 76 U A "C2'" 1 +ATOM 1601 O "O2'" . U A 1 78 ? 20.641 47.338 25.212 1.00 39.35 ? 76 U A "O2'" 1 +ATOM 1602 C "C1'" . U A 1 78 ? 19.595 49.493 25.330 1.00 40.05 ? 76 U A "C1'" 1 +ATOM 1603 N N1 . U A 1 78 ? 18.497 49.407 26.282 1.00 35.16 ? 76 U A N1 1 +ATOM 1604 C C2 . U A 1 78 ? 18.709 50.126 27.426 1.00 33.08 ? 76 U A C2 1 +ATOM 1605 O O2 . U A 1 78 ? 19.758 50.721 27.565 1.00 34.61 ? 76 U A O2 1 +ATOM 1606 N N3 . U A 1 78 ? 17.677 50.106 28.333 1.00 29.08 ? 76 U A N3 1 +ATOM 1607 C C4 . U A 1 78 ? 16.479 49.393 28.135 1.00 31.57 ? 76 U A C4 1 +ATOM 1608 O O4 . U A 1 78 ? 15.629 49.420 29.008 1.00 30.44 ? 76 U A O4 1 +ATOM 1609 C C5 . U A 1 78 ? 16.361 48.657 26.906 1.00 34.43 ? 76 U A C5 1 +ATOM 1610 C C6 . U A 1 78 ? 17.365 48.681 26.017 1.00 31.11 ? 76 U A C6 1 +ATOM 1611 P P . C A 1 79 ? 22.924 48.190 23.057 1.00 58.94 ? 77 C A P 1 +ATOM 1612 O OP1 . C A 1 79 ? 24.043 49.015 22.573 1.00 55.39 ? 77 C A OP1 1 +ATOM 1613 O OP2 . C A 1 79 ? 22.423 47.044 22.269 1.00 57.36 ? 77 C A OP2 1 +ATOM 1614 O "O5'" . C A 1 79 ? 23.468 47.679 24.467 1.00 43.52 ? 77 C A "O5'" 1 +ATOM 1615 C "C5'" . C A 1 79 ? 24.613 48.280 25.005 1.00 39.93 ? 77 C A "C5'" 1 +ATOM 1616 C "C4'" . C A 1 79 ? 24.453 48.929 26.367 1.00 39.56 ? 77 C A "C4'" 1 +ATOM 1617 O "O4'" . C A 1 79 ? 23.134 49.481 26.662 1.00 37.60 ? 77 C A "O4'" 1 +ATOM 1618 C "C3'" . C A 1 79 ? 24.757 48.130 27.600 1.00 33.03 ? 77 C A "C3'" 1 +ATOM 1619 O "O3'" . C A 1 79 ? 26.130 47.765 27.725 1.00 38.82 ? 77 C A "O3'" 1 +ATOM 1620 C "C2'" . C A 1 79 ? 24.333 49.117 28.682 1.00 34.01 ? 77 C A "C2'" 1 +ATOM 1621 O "O2'" . C A 1 79 ? 25.276 50.175 28.769 1.00 38.63 ? 77 C A "O2'" 1 +ATOM 1622 C "C1'" . C A 1 79 ? 23.059 49.696 28.071 1.00 32.73 ? 77 C A "C1'" 1 +ATOM 1623 N N1 . C A 1 79 ? 21.857 49.066 28.661 1.00 34.87 ? 77 C A N1 1 +ATOM 1624 C C2 . C A 1 79 ? 21.494 49.586 29.896 1.00 35.75 ? 77 C A C2 1 +ATOM 1625 O O2 . C A 1 79 ? 22.199 50.492 30.361 1.00 36.87 ? 77 C A O2 1 +ATOM 1626 N N3 . C A 1 79 ? 20.408 49.125 30.565 1.00 32.35 ? 77 C A N3 1 +ATOM 1627 C C4 . C A 1 79 ? 19.715 48.139 29.991 1.00 30.73 ? 77 C A C4 1 +ATOM 1628 N N4 . C A 1 79 ? 18.661 47.710 30.656 1.00 26.86 ? 77 C A N4 1 +ATOM 1629 C C5 . C A 1 79 ? 20.072 47.557 28.735 1.00 30.83 ? 77 C A C5 1 +ATOM 1630 C C6 . C A 1 79 ? 21.172 48.018 28.106 1.00 32.30 ? 77 C A C6 1 +ATOM 1631 P P . G A 1 80 ? 26.517 46.433 28.541 1.00 41.70 ? 78 G A P 1 +ATOM 1632 O OP1 . G A 1 80 ? 27.888 46.052 28.068 1.00 39.68 ? 78 G A OP1 1 +ATOM 1633 O OP2 . G A 1 80 ? 25.375 45.500 28.435 1.00 36.81 ? 78 G A OP2 1 +ATOM 1634 O "O5'" . G A 1 80 ? 26.570 46.869 30.074 1.00 39.49 ? 78 G A "O5'" 1 +ATOM 1635 C "C5'" . G A 1 80 ? 27.205 48.114 30.366 1.00 42.45 ? 78 G A "C5'" 1 +ATOM 1636 C "C4'" . G A 1 80 ? 26.948 48.570 31.772 1.00 38.41 ? 78 G A "C4'" 1 +ATOM 1637 O "O4'" . G A 1 80 ? 25.635 49.194 31.907 1.00 31.45 ? 78 G A "O4'" 1 +ATOM 1638 C "C3'" . G A 1 80 ? 26.937 47.485 32.816 1.00 44.53 ? 78 G A "C3'" 1 +ATOM 1639 O "O3'" . G A 1 80 ? 28.247 47.029 33.128 1.00 45.73 ? 78 G A "O3'" 1 +ATOM 1640 C "C2'" . G A 1 80 ? 26.224 48.171 33.971 1.00 42.58 ? 78 G A "C2'" 1 +ATOM 1641 O "O2'" . G A 1 80 ? 27.095 49.089 34.604 1.00 45.85 ? 78 G A "O2'" 1 +ATOM 1642 C "C1'" . G A 1 80 ? 25.162 48.987 33.227 1.00 37.65 ? 78 G A "C1'" 1 +ATOM 1643 N N9 . G A 1 80 ? 23.866 48.278 33.146 1.00 38.00 ? 78 G A N9 1 +ATOM 1644 C C8 . G A 1 80 ? 23.412 47.558 32.065 1.00 34.48 ? 78 G A C8 1 +ATOM 1645 N N7 . G A 1 80 ? 22.222 47.057 32.257 1.00 33.23 ? 78 G A N7 1 +ATOM 1646 C C5 . G A 1 80 ? 21.872 47.477 33.535 1.00 35.99 ? 78 G A C5 1 +ATOM 1647 C C6 . G A 1 80 ? 20.697 47.239 34.267 1.00 35.40 ? 78 G A C6 1 +ATOM 1648 O O6 . G A 1 80 ? 19.654 46.611 33.946 1.00 31.09 ? 78 G A O6 1 +ATOM 1649 N N1 . G A 1 80 ? 20.794 47.852 35.497 1.00 35.00 ? 78 G A N1 1 +ATOM 1650 C C2 . G A 1 80 ? 21.844 48.609 35.949 1.00 39.31 ? 78 G A C2 1 +ATOM 1651 N N2 . G A 1 80 ? 21.734 49.127 37.188 1.00 40.02 ? 78 G A N2 1 +ATOM 1652 N N3 . G A 1 80 ? 22.942 48.812 35.275 1.00 36.02 ? 78 G A N3 1 +ATOM 1653 C C4 . G A 1 80 ? 22.876 48.238 34.081 1.00 34.23 ? 78 G A C4 1 +ATOM 1654 P P . G A 1 81 ? 28.474 45.542 33.725 1.00 55.37 ? 79 G A P 1 +ATOM 1655 O OP1 . G A 1 81 ? 29.943 45.365 33.928 1.00 49.98 ? 79 G A OP1 1 +ATOM 1656 O OP2 . G A 1 81 ? 27.766 44.556 32.842 1.00 47.83 ? 79 G A OP2 1 +ATOM 1657 O "O5'" . G A 1 81 ? 27.852 45.619 35.190 1.00 45.67 ? 79 G A "O5'" 1 +ATOM 1658 C "C5'" . G A 1 81 ? 28.554 46.281 36.213 1.00 50.19 ? 79 G A "C5'" 1 +ATOM 1659 C "C4'" . G A 1 81 ? 27.725 46.492 37.447 1.00 49.35 ? 79 G A "C4'" 1 +ATOM 1660 O "O4'" . G A 1 81 ? 26.474 47.150 37.130 1.00 51.18 ? 79 G A "O4'" 1 +ATOM 1661 C "C3'" . G A 1 81 ? 27.305 45.235 38.182 1.00 54.73 ? 79 G A "C3'" 1 +ATOM 1662 O "O3'" . G A 1 81 ? 28.358 44.685 38.964 1.00 57.50 ? 79 G A "O3'" 1 +ATOM 1663 C "C2'" . G A 1 81 ? 26.107 45.717 38.993 1.00 51.84 ? 79 G A "C2'" 1 +ATOM 1664 O "O2'" . G A 1 81 ? 26.534 46.433 40.142 1.00 55.98 ? 79 G A "O2'" 1 +ATOM 1665 C "C1'" . G A 1 81 ? 25.452 46.692 38.010 1.00 51.92 ? 79 G A "C1'" 1 +ATOM 1666 N N9 . G A 1 81 ? 24.371 46.046 37.202 1.00 45.49 ? 79 G A N9 1 +ATOM 1667 C C8 . G A 1 81 ? 24.541 45.613 35.910 1.00 44.70 ? 79 G A C8 1 +ATOM 1668 N N7 . G A 1 81 ? 23.475 45.074 35.374 1.00 48.16 ? 79 G A N7 1 +ATOM 1669 C C5 . G A 1 81 ? 22.526 45.156 36.373 1.00 42.78 ? 79 G A C5 1 +ATOM 1670 C C6 . G A 1 81 ? 21.180 44.691 36.368 1.00 42.98 ? 79 G A C6 1 +ATOM 1671 O O6 . G A 1 81 ? 20.542 44.156 35.461 1.00 46.36 ? 79 G A O6 1 +ATOM 1672 N N1 . G A 1 81 ? 20.551 44.927 37.569 1.00 45.34 ? 79 G A N1 1 +ATOM 1673 C C2 . G A 1 81 ? 21.162 45.518 38.651 1.00 46.73 ? 79 G A C2 1 +ATOM 1674 N N2 . G A 1 81 ? 20.377 45.649 39.728 1.00 51.24 ? 79 G A N2 1 +ATOM 1675 N N3 . G A 1 81 ? 22.416 45.925 38.683 1.00 46.23 ? 79 G A N3 1 +ATOM 1676 C C4 . G A 1 81 ? 23.056 45.732 37.513 1.00 43.40 ? 79 G A C4 1 +ATOM 1677 P P . A A 1 82 ? 28.386 43.113 39.341 1.00 60.44 ? 80 A A P 1 +ATOM 1678 O OP1 . A A 1 82 ? 29.640 42.836 40.089 1.00 60.93 ? 80 A A OP1 1 +ATOM 1679 O OP2 . A A 1 82 ? 28.114 42.316 38.102 1.00 57.18 ? 80 A A OP2 1 +ATOM 1680 O "O5'" . A A 1 82 ? 27.173 42.943 40.367 1.00 57.43 ? 80 A A "O5'" 1 +ATOM 1681 C "C5'" . A A 1 82 ? 27.072 43.704 41.568 1.00 55.00 ? 80 A A "C5'" 1 +ATOM 1682 C "C4'" . A A 1 82 ? 25.731 43.480 42.228 1.00 52.91 ? 80 A A "C4'" 1 +ATOM 1683 O "O4'" . A A 1 82 ? 24.673 44.024 41.396 1.00 56.15 ? 80 A A "O4'" 1 +ATOM 1684 C "C3'" . A A 1 82 ? 25.306 42.025 42.445 1.00 61.18 ? 80 A A "C3'" 1 +ATOM 1685 O "O3'" . A A 1 82 ? 25.883 41.424 43.594 1.00 67.83 ? 80 A A "O3'" 1 +ATOM 1686 C "C2'" . A A 1 82 ? 23.789 42.135 42.541 1.00 58.78 ? 80 A A "C2'" 1 +ATOM 1687 O "O2'" . A A 1 82 ? 23.417 42.635 43.815 1.00 58.61 ? 80 A A "O2'" 1 +ATOM 1688 C "C1'" . A A 1 82 ? 23.500 43.222 41.508 1.00 57.05 ? 80 A A "C1'" 1 +ATOM 1689 N N9 . A A 1 82 ? 23.177 42.687 40.159 1.00 48.50 ? 80 A A N9 1 +ATOM 1690 C C8 . A A 1 82 ? 24.080 42.578 39.131 1.00 46.65 ? 80 A A C8 1 +ATOM 1691 N N7 . A A 1 82 ? 23.580 42.120 38.020 1.00 46.67 ? 80 A A N7 1 +ATOM 1692 C C5 . A A 1 82 ? 22.223 41.929 38.331 1.00 45.66 ? 80 A A C5 1 +ATOM 1693 C C6 . A A 1 82 ? 21.140 41.454 37.566 1.00 41.31 ? 80 A A C6 1 +ATOM 1694 N N6 . A A 1 82 ? 21.256 41.097 36.278 1.00 35.35 ? 80 A A N6 1 +ATOM 1695 N N1 . A A 1 82 ? 19.912 41.347 38.156 1.00 43.44 ? 80 A A N1 1 +ATOM 1696 C C2 . A A 1 82 ? 19.803 41.731 39.444 1.00 46.18 ? 80 A A C2 1 +ATOM 1697 N N3 . A A 1 82 ? 20.760 42.202 40.252 1.00 43.91 ? 80 A A N3 1 +ATOM 1698 C C4 . A A 1 82 ? 21.961 42.269 39.640 1.00 45.75 ? 80 A A C4 1 +ATOM 1699 P P . A A 1 83 ? 26.182 39.842 43.639 1.00 75.18 ? 81 A A P 1 +ATOM 1700 O OP1 . A A 1 83 ? 26.647 39.556 45.020 1.00 78.99 ? 81 A A OP1 1 +ATOM 1701 O OP2 . A A 1 83 ? 27.038 39.489 42.465 1.00 62.83 ? 81 A A OP2 1 +ATOM 1702 O "O5'" . A A 1 83 ? 24.757 39.143 43.490 1.00 66.29 ? 81 A A "O5'" 1 +ATOM 1703 C "C5'" . A A 1 83 ? 23.886 38.954 44.600 1.00 68.70 ? 81 A A "C5'" 1 +ATOM 1704 C "C4'" . A A 1 83 ? 22.463 38.733 44.131 1.00 71.07 ? 81 A A "C4'" 1 +ATOM 1705 O "O4'" . A A 1 83 ? 22.309 39.399 42.855 1.00 69.91 ? 81 A A "O4'" 1 +ATOM 1706 C "C3'" . A A 1 83 ? 22.034 37.292 43.845 1.00 76.18 ? 81 A A "C3'" 1 +ATOM 1707 O "O3'" . A A 1 83 ? 21.609 36.561 44.991 1.00 80.16 ? 81 A A "O3'" 1 +ATOM 1708 C "C2'" . A A 1 83 ? 20.935 37.454 42.789 1.00 72.33 ? 81 A A "C2'" 1 +ATOM 1709 O "O2'" . A A 1 83 ? 19.676 37.735 43.393 1.00 71.41 ? 81 A A "O2'" 1 +ATOM 1710 C "C1'" . A A 1 83 ? 21.394 38.699 42.039 1.00 65.73 ? 81 A A "C1'" 1 +ATOM 1711 N N9 . A A 1 83 ? 21.980 38.493 40.688 1.00 60.13 ? 81 A A N9 1 +ATOM 1712 C C8 . A A 1 83 ? 23.271 38.699 40.251 1.00 59.41 ? 81 A A C8 1 +ATOM 1713 N N7 . A A 1 83 ? 23.457 38.539 38.953 1.00 55.23 ? 81 A A N7 1 +ATOM 1714 C C5 . A A 1 83 ? 22.173 38.240 38.487 1.00 53.81 ? 81 A A C5 1 +ATOM 1715 C C6 . A A 1 83 ? 21.646 37.946 37.204 1.00 43.48 ? 81 A A C6 1 +ATOM 1716 N N6 . A A 1 83 ? 22.332 37.907 36.059 1.00 40.02 ? 81 A A N6 1 +ATOM 1717 N N1 . A A 1 83 ? 20.333 37.692 37.103 1.00 41.88 ? 81 A A N1 1 +ATOM 1718 C C2 . A A 1 83 ? 19.580 37.731 38.205 1.00 46.07 ? 81 A A C2 1 +ATOM 1719 N N3 . A A 1 83 ? 19.949 37.983 39.458 1.00 55.78 ? 81 A A N3 1 +ATOM 1720 C C4 . A A 1 83 ? 21.269 38.226 39.538 1.00 56.72 ? 81 A A C4 1 +ATOM 1721 P P . C A 1 84 ? 22.303 35.162 45.390 1.00 83.35 ? 82 C A P 1 +ATOM 1722 O OP1 . C A 1 84 ? 21.450 34.545 46.431 1.00 87.40 ? 82 C A OP1 1 +ATOM 1723 O OP2 . C A 1 84 ? 23.746 35.421 45.629 1.00 85.05 ? 82 C A OP2 1 +ATOM 1724 O "O5'" . C A 1 84 ? 22.224 34.255 44.077 1.00 96.73 ? 82 C A "O5'" 1 +ATOM 1725 C "C5'" . C A 1 84 ? 20.991 33.719 43.590 1.00 91.29 ? 82 C A "C5'" 1 +ATOM 1726 C "C4'" . C A 1 84 ? 20.992 33.594 42.078 1.00 78.05 ? 82 C A "C4'" 1 +ATOM 1727 O "O4'" . C A 1 84 ? 21.241 34.904 41.506 1.00 79.05 ? 82 C A "O4'" 1 +ATOM 1728 C "C3'" . C A 1 84 ? 22.091 32.725 41.483 1.00 74.70 ? 82 C A "C3'" 1 +ATOM 1729 O "O3'" . C A 1 84 ? 21.812 31.341 41.490 1.00 68.29 ? 82 C A "O3'" 1 +ATOM 1730 C "C2'" . C A 1 84 ? 22.292 33.323 40.096 1.00 70.22 ? 82 C A "C2'" 1 +ATOM 1731 O "O2'" . C A 1 84 ? 21.259 32.921 39.207 1.00 65.42 ? 82 C A "O2'" 1 +ATOM 1732 C "C1'" . C A 1 84 ? 22.107 34.804 40.396 1.00 72.00 ? 82 C A "C1'" 1 +ATOM 1733 N N1 . C A 1 84 ? 23.390 35.473 40.726 1.00 71.39 ? 82 C A N1 1 +ATOM 1734 C C2 . C A 1 84 ? 24.160 35.942 39.663 1.00 77.93 ? 82 C A C2 1 +ATOM 1735 O O2 . C A 1 84 ? 23.718 35.823 38.520 1.00 64.77 ? 82 C A O2 1 +ATOM 1736 N N3 . C A 1 84 ? 25.342 36.565 39.892 1.00 82.20 ? 82 C A N3 1 +ATOM 1737 C C4 . C A 1 84 ? 25.789 36.710 41.140 1.00 78.20 ? 82 C A C4 1 +ATOM 1738 N N4 . C A 1 84 ? 26.964 37.331 41.310 1.00 80.40 ? 82 C A N4 1 +ATOM 1739 C C5 . C A 1 84 ? 25.031 36.228 42.252 1.00 77.45 ? 82 C A C5 1 +ATOM 1740 C C6 . C A 1 84 ? 23.869 35.616 41.991 1.00 73.09 ? 82 C A C6 1 +ATOM 1741 P P . C A 1 85 ? 22.995 30.354 41.911 1.00 62.02 ? 83 C A P 1 +ATOM 1742 O OP1 . C A 1 85 ? 22.568 28.948 41.784 1.00 69.64 ? 83 C A OP1 1 +ATOM 1743 O OP2 . C A 1 85 ? 23.476 30.821 43.247 1.00 65.25 ? 83 C A OP2 1 +ATOM 1744 O "O5'" . C A 1 85 ? 24.089 30.579 40.776 1.00 54.95 ? 83 C A "O5'" 1 +ATOM 1745 C "C5'" . C A 1 85 ? 25.377 29.992 40.870 1.00 57.35 ? 83 C A "C5'" 1 +ATOM 1746 C "C4'" . C A 1 85 ? 26.082 30.049 39.542 1.00 51.98 ? 83 C A "C4'" 1 +ATOM 1747 O "O4'" . C A 1 85 ? 25.332 29.282 38.572 1.00 48.50 ? 83 C A "O4'" 1 +ATOM 1748 C "C3'" . C A 1 85 ? 26.175 31.432 38.933 1.00 53.14 ? 83 C A "C3'" 1 +ATOM 1749 O "O3'" . C A 1 85 ? 27.291 32.135 39.408 1.00 56.22 ? 83 C A "O3'" 1 +ATOM 1750 C "C2'" . C A 1 85 ? 26.241 31.167 37.444 1.00 47.46 ? 83 C A "C2'" 1 +ATOM 1751 O "O2'" . C A 1 85 ? 27.549 30.785 37.054 1.00 46.36 ? 83 C A "O2'" 1 +ATOM 1752 C "C1'" . C A 1 85 ? 25.359 29.932 37.318 1.00 47.23 ? 83 C A "C1'" 1 +ATOM 1753 N N1 . C A 1 85 ? 23.975 30.210 36.899 1.00 39.18 ? 83 C A N1 1 +ATOM 1754 C C2 . C A 1 85 ? 23.716 30.583 35.590 1.00 39.46 ? 83 C A C2 1 +ATOM 1755 O O2 . C A 1 85 ? 24.681 30.750 34.834 1.00 38.29 ? 83 C A O2 1 +ATOM 1756 N N3 . C A 1 85 ? 22.422 30.759 35.177 1.00 36.53 ? 83 C A N3 1 +ATOM 1757 C C4 . C A 1 85 ? 21.418 30.590 36.029 1.00 33.37 ? 83 C A C4 1 +ATOM 1758 N N4 . C A 1 85 ? 20.146 30.804 35.576 1.00 33.61 ? 83 C A N4 1 +ATOM 1759 C C5 . C A 1 85 ? 21.674 30.199 37.383 1.00 36.62 ? 83 C A C5 1 +ATOM 1760 C C6 . C A 1 85 ? 22.939 30.019 37.769 1.00 42.24 ? 83 C A C6 1 +HETATM 1761 P PC . A23 A 1 86 ? 26.924 38.198 34.287 1.00 53.42 ? 84 A23 A PC 1 +HETATM 1762 O O1C . A23 A 1 86 ? 26.715 38.259 32.803 1.00 48.71 ? 84 A23 A O1C 1 +HETATM 1763 O O2C . A23 A 1 86 ? 27.554 39.643 34.938 1.00 54.42 ? 84 A23 A O2C 1 +HETATM 1764 P P . A23 A 1 86 ? 27.092 33.639 39.891 1.00 67.28 ? 84 A23 A P 1 +HETATM 1765 O OP1 . A23 A 1 86 ? 25.681 33.694 40.258 1.00 59.76 ? 84 A23 A OP1 1 +HETATM 1766 O OP2 . A23 A 1 86 ? 27.884 34.396 41.073 1.00 74.39 ? 84 A23 A OP2 1 +HETATM 1767 O "O5'" . A23 A 1 86 ? 27.508 34.484 38.578 1.00 62.82 ? 84 A23 A "O5'" 1 +HETATM 1768 C "C5'" . A23 A 1 86 ? 26.603 34.668 37.527 1.00 55.54 ? 84 A23 A "C5'" 1 +HETATM 1769 C "C4'" . A23 A 1 86 ? 27.340 34.970 36.230 1.00 53.80 ? 84 A23 A "C4'" 1 +HETATM 1770 O "O4'" . A23 A 1 86 ? 26.490 34.335 35.209 1.00 52.76 ? 84 A23 A "O4'" 1 +HETATM 1771 C "C3'" . A23 A 1 86 ? 27.248 36.480 35.936 1.00 53.58 ? 84 A23 A "C3'" 1 +HETATM 1772 O "O3'" . A23 A 1 86 ? 27.869 36.930 34.685 1.00 51.48 ? 84 A23 A "O3'" 1 +HETATM 1773 C "C2'" . A23 A 1 86 ? 25.752 36.512 35.728 1.00 51.36 ? 84 A23 A "C2'" 1 +HETATM 1774 O "O2'" . A23 A 1 86 ? 25.510 37.829 35.086 1.00 55.96 ? 84 A23 A "O2'" 1 +HETATM 1775 C "C1'" . A23 A 1 86 ? 25.398 35.219 34.888 1.00 49.50 ? 84 A23 A "C1'" 1 +HETATM 1776 N N9 . A23 A 1 86 ? 23.972 34.787 35.277 1.00 41.83 ? 84 A23 A N9 1 +HETATM 1777 C C8 . A23 A 1 86 ? 23.599 34.306 36.460 1.00 47.22 ? 84 A23 A C8 1 +HETATM 1778 N N7 . A23 A 1 86 ? 22.272 34.106 36.508 1.00 42.50 ? 84 A23 A N7 1 +HETATM 1779 C C5 . A23 A 1 86 ? 21.795 34.478 35.323 1.00 38.21 ? 84 A23 A C5 1 +HETATM 1780 C C6 . A23 A 1 86 ? 20.556 34.468 34.826 1.00 36.20 ? 84 A23 A C6 1 +HETATM 1781 N N6 . A23 A 1 86 ? 19.603 34.034 35.617 1.00 31.72 ? 84 A23 A N6 1 +HETATM 1782 N N1 . A23 A 1 86 ? 20.286 34.853 33.591 1.00 35.10 ? 84 A23 A N1 1 +HETATM 1783 C C2 . A23 A 1 86 ? 21.341 35.297 32.798 1.00 29.78 ? 84 A23 A C2 1 +HETATM 1784 N N3 . A23 A 1 86 ? 22.603 35.295 33.340 1.00 36.65 ? 84 A23 A N3 1 +HETATM 1785 C C4 . A23 A 1 86 ? 22.821 34.897 34.582 1.00 37.43 ? 84 A23 A C4 1 +HETATM 1786 MG MG . MG B 2 . ? 20.008 43.218 31.616 1.00 31.94 ? 101 MG A MG 1 +HETATM 1787 MG MG . MG C 2 . ? 20.217 63.309 13.783 1.00 54.98 ? 102 MG A MG 1 +HETATM 1788 IR IR . IRI D 3 . ? 3.863 64.269 23.377 0.49 37.14 ? 103 IRI A IR 1 +HETATM 1789 N N1 . IRI D 3 . ? 4.183 62.366 24.495 0.49 29.79 ? 103 IRI A N1 1 +HETATM 1790 N N2 . IRI D 3 . ? 4.245 65.330 25.309 0.49 27.33 ? 103 IRI A N2 1 +HETATM 1791 N N3 . IRI D 3 . ? 3.498 66.203 22.312 0.49 37.14 ? 103 IRI A N3 1 +HETATM 1792 N N4 . IRI D 3 . ? 3.574 63.142 21.453 0.49 42.52 ? 103 IRI A N4 1 +HETATM 1793 N N5 . IRI D 3 . ? 1.694 64.087 23.865 0.49 32.33 ? 103 IRI A N5 1 +HETATM 1794 N N6 . IRI D 3 . ? 6.037 64.460 22.889 0.49 30.38 ? 103 IRI A N6 1 +HETATM 1795 IR IR . IRI E 3 . ? 44.430 68.720 -3.169 0.25 92.05 ? 104 IRI A IR 1 +HETATM 1796 N N1 . IRI E 3 . ? 43.130 68.345 -4.967 0.25 73.81 ? 104 IRI A N1 1 +HETATM 1797 N N2 . IRI E 3 . ? 44.740 66.504 -2.957 0.25 85.02 ? 104 IRI A N2 1 +HETATM 1798 N N3 . IRI E 3 . ? 45.721 69.048 -1.356 0.25 74.36 ? 104 IRI A N3 1 +HETATM 1799 N N4 . IRI E 3 . ? 44.117 70.939 -3.370 0.25 67.64 ? 104 IRI A N4 1 +HETATM 1800 N N5 . IRI E 3 . ? 42.616 68.606 -1.839 0.25 74.84 ? 104 IRI A N5 1 +HETATM 1801 N N6 . IRI E 3 . ? 46.245 68.860 -4.491 0.25 78.60 ? 104 IRI A N6 1 +HETATM 1802 IR IR . IRI F 3 . ? 11.263 57.830 28.604 0.25 65.45 ? 105 IRI A IR 1 +HETATM 1803 N N1 . IRI F 3 . ? 10.801 55.670 29.002 0.25 33.59 ? 105 IRI A N1 1 +HETATM 1804 N N2 . IRI F 3 . ? 11.363 58.241 30.812 0.25 39.25 ? 105 IRI A N2 1 +HETATM 1805 N N3 . IRI F 3 . ? 11.705 59.965 28.146 0.25 33.89 ? 105 IRI A N3 1 +HETATM 1806 N N4 . IRI F 3 . ? 11.188 57.416 26.397 0.25 27.04 ? 105 IRI A N4 1 +HETATM 1807 N N5 . IRI F 3 . ? 9.040 58.225 28.617 0.25 32.34 ? 105 IRI A N5 1 +HETATM 1808 N N6 . IRI F 3 . ? 13.467 57.359 28.558 0.25 30.61 ? 105 IRI A N6 1 +HETATM 1809 IR IR . IRI G 3 . ? 27.595 41.456 30.220 0.35 47.48 ? 106 IRI A IR 1 +HETATM 1810 N N1 . IRI G 3 . ? 27.804 39.218 30.168 0.35 40.96 ? 106 IRI A N1 1 +HETATM 1811 N N2 . IRI G 3 . ? 28.169 41.444 32.388 0.35 43.12 ? 106 IRI A N2 1 +HETATM 1812 N N3 . IRI G 3 . ? 27.396 43.695 30.326 0.35 39.36 ? 106 IRI A N3 1 +HETATM 1813 N N4 . IRI G 3 . ? 27.034 41.490 28.047 0.35 40.78 ? 106 IRI A N4 1 +HETATM 1814 N N5 . IRI G 3 . ? 25.421 41.258 30.764 0.35 40.58 ? 106 IRI A N5 1 +HETATM 1815 N N6 . IRI G 3 . ? 29.753 41.681 29.652 0.35 38.70 ? 106 IRI A N6 1 +HETATM 1816 IR IR . IRI H 3 . ? 8.522 41.544 28.984 0.41 93.11 ? 107 IRI A IR 1 +HETATM 1817 N N1 . IRI H 3 . ? 6.509 40.989 28.139 0.41 50.83 ? 107 IRI A N1 1 +HETATM 1818 N N2 . IRI H 3 . ? 8.477 39.571 30.065 0.41 56.38 ? 107 IRI A N2 1 +HETATM 1819 N N3 . IRI H 3 . ? 10.550 42.002 29.854 0.41 51.37 ? 107 IRI A N3 1 +HETATM 1820 N N4 . IRI H 3 . ? 8.479 43.581 28.080 0.41 25.06 ? 107 IRI A N4 1 +HETATM 1821 N N5 . IRI H 3 . ? 7.544 42.569 30.737 0.41 52.27 ? 107 IRI A N5 1 +HETATM 1822 N N6 . IRI H 3 . ? 9.508 40.579 27.210 0.41 46.18 ? 107 IRI A N6 1 +HETATM 1823 IR IR . IRI I 3 . ? -4.688 70.360 26.517 0.28 75.68 ? 108 IRI A IR 1 +HETATM 1824 N N1 . IRI I 3 . ? -6.062 68.597 26.808 0.28 53.50 ? 108 IRI A N1 1 +HETATM 1825 N N2 . IRI I 3 . ? -3.604 69.225 24.903 0.28 47.40 ? 108 IRI A N2 1 +HETATM 1826 N N3 . IRI I 3 . ? -3.284 72.087 26.215 0.28 35.17 ? 108 IRI A N3 1 +HETATM 1827 N N4 . IRI I 3 . ? -5.743 71.497 28.147 0.28 48.85 ? 108 IRI A N4 1 +HETATM 1828 N N5 . IRI I 3 . ? -3.312 69.450 28.056 0.28 38.51 ? 108 IRI A N5 1 +HETATM 1829 N N6 . IRI I 3 . ? -6.035 71.276 24.972 0.28 53.58 ? 108 IRI A N6 1 +HETATM 1830 IR IR . IRI J 3 . ? 28.273 71.397 13.856 0.18 54.47 ? 109 IRI A IR 1 +HETATM 1831 N N1 . IRI J 3 . ? 28.877 69.292 14.390 0.18 40.13 ? 109 IRI A N1 1 +HETATM 1832 N N2 . IRI J 3 . ? 30.099 72.139 14.946 0.18 42.04 ? 109 IRI A N2 1 +HETATM 1833 N N3 . IRI J 3 . ? 27.633 73.493 13.343 0.18 46.43 ? 109 IRI A N3 1 +HETATM 1834 N N4 . IRI J 3 . ? 26.451 70.610 12.795 0.18 45.60 ? 109 IRI A N4 1 +HETATM 1835 N N5 . IRI J 3 . ? 27.127 71.487 15.792 0.18 38.58 ? 109 IRI A N5 1 +HETATM 1836 N N6 . IRI J 3 . ? 29.460 71.257 11.946 0.18 43.91 ? 109 IRI A N6 1 +HETATM 1837 IR IR . IRI K 3 . ? 15.346 43.920 17.425 0.25 60.51 ? 110 IRI A IR 1 +HETATM 1838 N N1 . IRI K 3 . ? 13.839 42.596 18.439 0.25 48.58 ? 110 IRI A N1 1 +HETATM 1839 N N2 . IRI K 3 . ? 16.826 43.519 19.068 0.25 46.12 ? 110 IRI A N2 1 +HETATM 1840 N N3 . IRI K 3 . ? 16.868 45.223 16.399 0.25 52.60 ? 110 IRI A N3 1 +HETATM 1841 N N4 . IRI K 3 . ? 13.860 44.354 15.795 0.25 49.12 ? 110 IRI A N4 1 +HETATM 1842 N N5 . IRI K 3 . ? 14.574 45.711 18.558 0.25 36.18 ? 110 IRI A N5 1 +HETATM 1843 N N6 . IRI K 3 . ? 16.107 42.133 16.284 0.25 51.72 ? 110 IRI A N6 1 +HETATM 1844 IR IR . IRI L 3 . ? 1.938 51.888 22.219 0.22 43.07 ? 111 IRI A IR 1 +HETATM 1845 N N1 . IRI L 3 . ? 3.717 50.805 23.059 0.22 34.38 ? 111 IRI A N1 1 +HETATM 1846 N N2 . IRI L 3 . ? 2.726 53.794 23.076 0.22 36.60 ? 111 IRI A N2 1 +HETATM 1847 N N3 . IRI L 3 . ? 0.165 52.995 21.370 0.22 38.22 ? 111 IRI A N3 1 +HETATM 1848 N N4 . IRI L 3 . ? 1.172 49.981 21.302 0.22 38.05 ? 111 IRI A N4 1 +HETATM 1849 N N5 . IRI L 3 . ? 0.768 51.456 24.091 0.22 42.44 ? 111 IRI A N5 1 +HETATM 1850 N N6 . IRI L 3 . ? 3.079 52.327 20.329 0.22 36.93 ? 111 IRI A N6 1 +HETATM 1851 IR IR . IRI M 3 . ? 37.743 59.171 -2.826 0.37 108.14 ? 112 IRI A IR 1 +HETATM 1852 N N1 . IRI M 3 . ? 36.872 57.414 -3.930 0.37 84.62 ? 112 IRI A N1 1 +HETATM 1853 N N2 . IRI M 3 . ? 38.322 57.808 -1.129 0.37 97.66 ? 112 IRI A N2 1 +HETATM 1854 N N3 . IRI M 3 . ? 38.607 60.927 -1.719 0.37 94.07 ? 112 IRI A N3 1 +HETATM 1855 N N4 . IRI M 3 . ? 37.168 60.524 -4.532 0.37 81.47 ? 112 IRI A N4 1 +HETATM 1856 N N5 . IRI M 3 . ? 35.740 59.531 -1.861 0.37 91.05 ? 112 IRI A N5 1 +HETATM 1857 N N6 . IRI M 3 . ? 39.736 58.785 -3.797 0.37 90.33 ? 112 IRI A N6 1 +HETATM 1858 IR IR . IRI N 3 . ? 3.869 76.033 12.395 0.37 65.41 ? 113 IRI A IR 1 +HETATM 1859 N N1 . IRI N 3 . ? 1.921 75.009 12.841 0.37 56.62 ? 113 IRI A N1 1 +HETATM 1860 N N2 . IRI N 3 . ? 4.338 75.995 14.595 0.37 51.33 ? 113 IRI A N2 1 +HETATM 1861 N N3 . IRI N 3 . ? 5.805 77.092 11.972 0.37 54.80 ? 113 IRI A N3 1 +HETATM 1862 N N4 . IRI N 3 . ? 3.377 76.074 10.200 0.37 64.47 ? 113 IRI A N4 1 +HETATM 1863 N N5 . IRI N 3 . ? 2.849 78.024 12.637 0.37 58.88 ? 113 IRI A N5 1 +HETATM 1864 N N6 . IRI N 3 . ? 4.905 74.048 12.172 0.37 59.67 ? 113 IRI A N6 1 +HETATM 1865 IR IR . IRI O 3 . ? 19.037 68.309 10.603 0.35 58.13 ? 114 IRI A IR 1 +HETATM 1866 N N1 . IRI O 3 . ? 18.176 66.778 9.203 0.35 47.98 ? 114 IRI A N1 1 +HETATM 1867 N N2 . IRI O 3 . ? 18.803 66.862 12.313 0.35 43.41 ? 114 IRI A N2 1 +HETATM 1868 N N3 . IRI O 3 . ? 20.009 69.825 11.913 0.35 20.63 ? 114 IRI A N3 1 +HETATM 1869 N N4 . IRI O 3 . ? 19.186 69.758 8.887 0.35 47.06 ? 114 IRI A N4 1 +HETATM 1870 N N5 . IRI O 3 . ? 16.972 69.103 10.986 0.35 37.98 ? 114 IRI A N5 1 +HETATM 1871 N N6 . IRI O 3 . ? 21.118 67.569 10.213 0.35 43.49 ? 114 IRI A N6 1 +HETATM 1872 N N1 . SPM P 4 . ? 34.033 44.898 39.187 0.28 34.89 ? 115 SPM A N1 1 +HETATM 1873 C C2 . SPM P 4 . ? 32.695 44.339 39.293 0.28 40.73 ? 115 SPM A C2 1 +HETATM 1874 C C3 . SPM P 4 . ? 31.676 45.446 39.542 0.28 39.38 ? 115 SPM A C3 1 +HETATM 1875 C C4 . SPM P 4 . ? 31.517 46.334 38.313 0.28 38.55 ? 115 SPM A C4 1 +HETATM 1876 N N5 . SPM P 4 . ? 31.431 47.753 38.645 0.28 39.31 ? 115 SPM A N5 1 +HETATM 1877 C C6 . SPM P 4 . ? 30.728 48.677 37.771 0.28 36.33 ? 115 SPM A C6 1 +HETATM 1878 C C7 . SPM P 4 . ? 31.497 49.973 37.539 0.28 34.98 ? 115 SPM A C7 1 +HETATM 1879 C C8 . SPM P 4 . ? 30.551 51.165 37.632 0.28 33.85 ? 115 SPM A C8 1 +HETATM 1880 C C9 . SPM P 4 . ? 30.109 51.362 39.078 0.28 33.72 ? 115 SPM A C9 1 +HETATM 1881 N N10 . SPM P 4 . ? 28.666 51.279 39.224 0.28 36.95 ? 115 SPM A N10 1 +HETATM 1882 C C11 . SPM P 4 . ? 28.018 51.965 40.334 0.28 38.44 ? 115 SPM A C11 1 +HETATM 1883 C C12 . SPM P 4 . ? 26.493 52.000 40.260 0.28 36.64 ? 115 SPM A C12 1 +HETATM 1884 C C13 . SPM P 4 . ? 25.910 52.727 41.473 0.28 37.21 ? 115 SPM A C13 1 +HETATM 1885 N N14 . SPM P 4 . ? 26.225 54.144 41.409 0.28 38.99 ? 115 SPM A N14 1 +HETATM 1886 O O . HOH Q 5 . ? 11.009 82.491 22.771 0.95 33.66 ? 201 HOH A O 1 +HETATM 1887 O O . HOH Q 5 . ? 21.322 75.027 25.595 1.00 37.40 ? 202 HOH A O 1 +HETATM 1888 O O . HOH Q 5 . ? -3.334 74.048 28.015 0.70 27.45 ? 203 HOH A O 1 +HETATM 1889 O O . HOH Q 5 . ? 25.985 71.199 26.199 1.00 28.39 ? 204 HOH A O 1 +HETATM 1890 O O . HOH Q 5 . ? 22.756 31.091 45.638 1.00 69.91 ? 205 HOH A O 1 +HETATM 1891 O O . HOH Q 5 . ? 27.768 72.471 23.197 0.91 44.97 ? 206 HOH A O 1 +HETATM 1892 O O . HOH Q 5 . ? 7.918 82.074 29.215 1.00 47.67 ? 207 HOH A O 1 +HETATM 1893 O O . HOH Q 5 . ? -4.926 72.938 36.813 0.61 35.56 ? 208 HOH A O 1 +HETATM 1894 O O . HOH Q 5 . ? 0.803 79.068 21.824 1.00 35.38 ? 209 HOH A O 1 +HETATM 1895 O O . HOH Q 5 . ? 12.816 79.213 26.458 0.36 11.74 ? 210 HOH A O 1 +HETATM 1896 O O . HOH Q 5 . ? 4.053 79.669 31.780 0.72 18.10 ? 211 HOH A O 1 +HETATM 1897 O O . HOH Q 5 . ? -4.498 76.707 33.423 0.87 37.12 ? 212 HOH A O 1 +HETATM 1898 O O . HOH Q 5 . ? 14.953 30.666 30.886 1.00 38.95 ? 213 HOH A O 1 +HETATM 1899 O O . HOH Q 5 . ? 10.389 81.024 28.078 1.00 45.28 ? 214 HOH A O 1 +HETATM 1900 O O . HOH Q 5 . ? 16.629 33.732 35.198 0.45 21.99 ? 215 HOH A O 1 +HETATM 1901 O O . HOH Q 5 . ? 3.560 73.087 32.319 0.98 35.12 ? 216 HOH A O 1 +HETATM 1902 O O . HOH Q 5 . ? 0.775 53.698 27.977 1.00 39.53 ? 217 HOH A O 1 +HETATM 1903 O O . HOH Q 5 . ? 21.878 75.460 30.298 1.00 42.28 ? 218 HOH A O 1 +HETATM 1904 O O . HOH Q 5 . ? -0.000 50.785 32.853 0.40 37.93 ? 219 HOH A O 1 +HETATM 1905 O O . HOH Q 5 . ? 10.639 67.696 12.451 0.52 27.36 ? 220 HOH A O 1 +HETATM 1906 O O . HOH Q 5 . ? 4.463 71.256 14.104 1.00 58.46 ? 221 HOH A O 1 +HETATM 1907 O O . HOH Q 5 . ? 45.776 68.560 -10.593 1.00 56.39 ? 222 HOH A O 1 +HETATM 1908 O O . HOH Q 5 . ? 11.437 78.180 28.559 1.00 44.83 ? 223 HOH A O 1 +HETATM 1909 O O . HOH Q 5 . ? 18.790 41.770 32.360 1.00 36.44 ? 224 HOH A O 1 +HETATM 1910 O O . HOH Q 5 . ? 18.135 63.123 12.952 1.00 34.41 ? 225 HOH A O 1 +HETATM 1911 O O . HOH Q 5 . ? 18.798 43.243 29.864 1.00 32.25 ? 226 HOH A O 1 +HETATM 1912 O O . HOH Q 5 . ? 21.004 43.223 33.374 1.00 31.42 ? 227 HOH A O 1 +HETATM 1913 O O . HOH Q 5 . ? 20.084 60.982 13.320 1.00 52.24 ? 228 HOH A O 1 +HETATM 1914 O O . HOH Q 5 . ? 21.442 44.699 30.526 1.00 32.17 ? 229 HOH A O 1 +HETATM 1915 O O . HOH Q 5 . ? 14.202 71.412 29.310 1.00 26.84 ? 230 HOH A O 1 +HETATM 1916 O O . HOH Q 5 . ? 9.724 71.970 31.809 0.85 24.79 ? 231 HOH A O 1 +HETATM 1917 O O . HOH Q 5 . ? 15.327 75.713 21.890 1.00 31.95 ? 232 HOH A O 1 +HETATM 1918 O O . HOH Q 5 . ? 6.715 76.259 23.352 0.79 21.85 ? 233 HOH A O 1 +HETATM 1919 O O . HOH Q 5 . ? 14.888 49.390 35.600 1.00 42.52 ? 234 HOH A O 1 +HETATM 1920 O O . HOH Q 5 . ? 11.297 59.738 21.493 1.00 29.40 ? 235 HOH A O 1 +HETATM 1921 O O . HOH Q 5 . ? 18.910 44.759 32.533 0.64 19.99 ? 236 HOH A O 1 +HETATM 1922 O O . HOH Q 5 . ? 21.409 41.795 30.699 0.59 22.15 ? 237 HOH A O 1 +HETATM 1923 O O . HOH Q 5 . ? 13.675 41.737 25.067 0.65 36.27 ? 238 HOH A O 1 +HETATM 1924 O O . HOH Q 5 . ? 1.323 64.856 33.794 1.00 45.86 ? 239 HOH A O 1 +HETATM 1925 O O . HOH Q 5 . ? 21.871 39.334 31.683 0.78 27.52 ? 240 HOH A O 1 +HETATM 1926 O O . HOH Q 5 . ? 15.598 47.988 32.772 0.94 31.86 ? 241 HOH A O 1 +HETATM 1927 O O . HOH Q 5 . ? 14.381 46.245 34.891 1.00 41.39 ? 242 HOH A O 1 +HETATM 1928 O O . HOH Q 5 . ? 9.383 63.998 28.114 0.77 18.74 ? 243 HOH A O 1 +HETATM 1929 O O . HOH Q 5 . ? 22.146 62.546 14.234 1.00 51.44 ? 244 HOH A O 1 +HETATM 1930 O O . HOH Q 5 . ? 3.221 66.519 35.191 1.00 40.38 ? 245 HOH A O 1 +HETATM 1931 O O . HOH Q 5 . ? 6.657 74.130 33.447 0.97 42.70 ? 246 HOH A O 1 +HETATM 1932 O O . HOH Q 5 . ? 9.197 59.245 19.733 0.82 22.76 ? 247 HOH A O 1 +HETATM 1933 O O . HOH Q 5 . ? 9.072 61.172 29.383 1.00 35.32 ? 248 HOH A O 1 +HETATM 1934 O O . HOH Q 5 . ? 9.104 54.286 30.656 0.62 24.95 ? 249 HOH A O 1 +HETATM 1935 O O . HOH Q 5 . ? 9.908 61.499 32.136 1.00 35.89 ? 250 HOH A O 1 +HETATM 1936 O O . HOH Q 5 . ? 7.961 64.186 18.233 1.00 41.67 ? 251 HOH A O 1 +HETATM 1937 O O . HOH Q 5 . ? 19.035 62.540 15.521 0.69 39.18 ? 252 HOH A O 1 +HETATM 1938 O O . HOH Q 5 . ? 16.259 45.630 31.550 1.00 30.42 ? 253 HOH A O 1 +HETATM 1939 O O . HOH Q 5 . ? 24.404 66.395 12.931 1.00 37.38 ? 254 HOH A O 1 +HETATM 1940 O O . HOH Q 5 . ? 10.196 59.681 24.245 1.00 30.14 ? 255 HOH A O 1 +HETATM 1941 O O . HOH Q 5 . ? 16.070 69.983 30.778 0.70 28.19 ? 256 HOH A O 1 +HETATM 1942 O O . HOH Q 5 . ? 24.364 44.343 32.787 1.00 39.17 ? 257 HOH A O 1 +HETATM 1943 O O . HOH Q 5 . ? 1.551 64.280 20.679 0.84 42.83 ? 258 HOH A O 1 +HETATM 1944 O O . HOH Q 5 . ? 9.500 71.886 19.929 0.78 38.79 ? 259 HOH A O 1 +HETATM 1945 O O . HOH Q 5 . ? 12.709 74.102 19.264 0.47 18.58 ? 260 HOH A O 1 +HETATM 1946 O O . HOH Q 5 . ? 5.133 69.165 33.966 0.68 33.05 ? 261 HOH A O 1 +HETATM 1947 O O . HOH Q 5 . ? 8.013 56.686 31.625 1.00 46.73 ? 262 HOH A O 1 +HETATM 1948 O O . HOH Q 5 . ? 15.669 43.303 33.476 0.81 32.44 ? 263 HOH A O 1 +HETATM 1949 O O . HOH Q 5 . ? 10.838 67.863 37.010 1.00 49.62 ? 264 HOH A O 1 +HETATM 1950 O O . HOH Q 5 . ? 22.583 41.864 28.066 0.61 25.21 ? 265 HOH A O 1 +HETATM 1951 O O . HOH Q 5 . ? 20.026 53.994 19.868 1.00 45.81 ? 266 HOH A O 1 +HETATM 1952 O O . HOH Q 5 . ? 1.756 56.356 37.167 1.00 48.73 ? 267 HOH A O 1 +HETATM 1953 O O . HOH Q 5 . ? -4.171 71.754 30.737 0.80 33.47 ? 268 HOH A O 1 +HETATM 1954 O O . HOH Q 5 . ? 24.096 44.201 30.436 0.72 37.78 ? 269 HOH A O 1 +HETATM 1955 O O . HOH Q 5 . ? 11.643 62.845 23.346 0.69 32.38 ? 270 HOH A O 1 +HETATM 1956 O O . HOH Q 5 . ? 17.102 74.961 20.379 0.68 35.04 ? 271 HOH A O 1 +HETATM 1957 O O . HOH Q 5 . ? -1.120 63.866 23.977 0.82 47.88 ? 272 HOH A O 1 +HETATM 1958 O O . HOH Q 5 . ? 19.794 65.298 14.464 0.69 47.97 ? 273 HOH A O 1 +HETATM 1959 O O . HOH Q 5 . ? 23.988 36.396 31.192 1.00 34.52 ? 274 HOH A O 1 +HETATM 1960 O O . HOH Q 5 . ? 4.321 62.186 19.500 0.71 36.86 ? 275 HOH A O 1 +HETATM 1961 O O . HOH Q 5 . ? 21.024 44.418 28.073 0.37 14.45 ? 276 HOH A O 1 +HETATM 1962 O O . HOH Q 5 . ? 24.287 50.852 4.401 1.00 59.75 ? 277 HOH A O 1 +HETATM 1963 O O . HOH Q 5 . ? 8.114 74.213 22.412 0.40 19.05 ? 278 HOH A O 1 +HETATM 1964 O O . HOH Q 5 . ? -1.441 71.972 22.931 1.00 46.16 ? 279 HOH A O 1 +HETATM 1965 O O . HOH Q 5 . ? 0.319 71.497 18.889 0.91 44.13 ? 280 HOH A O 1 +HETATM 1966 O O . HOH Q 5 . ? 11.492 57.514 13.175 0.54 26.95 ? 281 HOH A O 1 +HETATM 1967 O O . HOH Q 5 . ? 30.379 68.534 12.931 0.74 44.60 ? 282 HOH A O 1 +HETATM 1968 O O . HOH Q 5 . ? 3.873 69.954 19.025 0.97 46.27 ? 283 HOH A O 1 +HETATM 1969 O O . HOH Q 5 . ? 1.465 61.409 22.099 0.57 34.20 ? 284 HOH A O 1 +HETATM 1970 O O . HOH Q 5 . ? 3.688 71.320 34.062 0.68 34.72 ? 285 HOH A O 1 +HETATM 1971 O O . HOH Q 5 . ? 7.058 63.883 25.184 0.65 25.56 ? 286 HOH A O 1 +HETATM 1972 O O . HOH Q 5 . ? 1.253 65.116 25.648 0.84 37.91 ? 287 HOH A O 1 +HETATM 1973 O O . HOH Q 5 . ? 14.341 61.654 22.004 0.92 35.37 ? 288 HOH A O 1 +HETATM 1974 O O . HOH Q 5 . ? 9.407 74.051 18.810 0.65 30.62 ? 289 HOH A O 1 +HETATM 1975 O O . HOH Q 5 . ? 9.420 57.901 32.771 0.52 35.70 ? 290 HOH A O 1 +HETATM 1976 O O . HOH Q 5 . ? 13.666 59.415 26.091 0.93 39.68 ? 291 HOH A O 1 +HETATM 1977 O O . HOH Q 5 . ? 13.913 54.878 12.758 0.70 36.94 ? 292 HOH A O 1 +HETATM 1978 O O . HOH Q 5 . ? 16.389 66.785 18.454 0.92 35.45 ? 293 HOH A O 1 +HETATM 1979 O O . HOH Q 5 . ? 19.578 65.022 25.169 0.84 30.34 ? 294 HOH A O 1 +HETATM 1980 O O . HOH Q 5 . ? 16.927 66.871 26.826 0.92 34.41 ? 295 HOH A O 1 +HETATM 1981 O O . HOH Q 5 . ? 19.793 48.217 17.971 1.00 58.11 ? 296 HOH A O 1 +HETATM 1982 O O . HOH Q 5 . ? 17.108 63.959 16.335 0.86 34.26 ? 297 HOH A O 1 +HETATM 1983 O O . HOH Q 5 . ? 20.536 65.427 21.297 1.00 47.78 ? 298 HOH A O 1 +HETATM 1984 O O . HOH Q 5 . ? 11.645 64.437 29.943 0.88 32.49 ? 299 HOH A O 1 +HETATM 1985 O O . HOH Q 5 . ? 21.514 65.084 27.246 0.96 41.94 ? 300 HOH A O 1 +HETATM 1986 O O . HOH Q 5 . ? 17.778 67.015 15.816 0.96 47.14 ? 301 HOH A O 1 +HETATM 1987 O O . HOH Q 5 . ? 12.334 51.623 31.129 0.65 29.60 ? 302 HOH A O 1 +HETATM 1988 O O . HOH Q 5 . ? 26.062 73.164 15.094 0.50 43.10 ? 303 HOH A O 1 +HETATM 1989 O O . HOH Q 5 . ? 23.042 67.778 17.310 0.81 38.60 ? 304 HOH A O 1 +HETATM 1990 O O . HOH Q 5 . ? 21.878 64.221 22.933 0.71 25.46 ? 305 HOH A O 1 +HETATM 1991 O O . HOH Q 5 . ? 13.729 54.143 32.525 1.00 48.49 ? 306 HOH A O 1 +HETATM 1992 O O . HOH Q 5 . ? 16.672 62.199 23.145 0.82 38.51 ? 307 HOH A O 1 +HETATM 1993 O O . HOH Q 5 . ? 8.160 55.933 16.801 0.69 34.12 ? 308 HOH A O 1 +HETATM 1994 O O . HOH Q 5 . ? 24.446 39.598 32.405 1.00 54.19 ? 309 HOH A O 1 +HETATM 1995 O O . HOH Q 5 . ? 12.207 54.948 30.054 0.90 41.39 ? 310 HOH A O 1 +HETATM 1996 O O . HOH Q 5 . ? 42.608 70.335 -5.723 1.00 66.09 ? 311 HOH A O 1 +HETATM 1997 O O . HOH Q 5 . ? 33.669 69.176 11.404 0.85 49.84 ? 312 HOH A O 1 +HETATM 1998 O O . HOH Q 5 . ? 11.339 73.615 16.239 1.00 44.28 ? 313 HOH A O 1 +HETATM 1999 O O . HOH Q 5 . ? 47.378 79.322 0.799 1.00 69.63 ? 314 HOH A O 1 +HETATM 2000 O O . HOH Q 5 . ? 15.623 65.077 14.368 0.70 45.38 ? 315 HOH A O 1 +HETATM 2001 O O . HOH Q 5 . ? 35.918 67.041 9.309 1.00 46.63 ? 316 HOH A O 1 +HETATM 2002 O O . HOH Q 5 . ? 42.445 66.279 4.916 1.00 51.79 ? 317 HOH A O 1 +HETATM 2003 O O . HOH Q 5 . ? 39.447 66.237 3.681 1.00 57.25 ? 318 HOH A O 1 +HETATM 2004 O O . HOH Q 5 . ? 41.286 71.278 -3.086 0.87 49.48 ? 319 HOH A O 1 +HETATM 2005 O O . HOH Q 5 . ? 31.210 72.770 8.839 1.00 50.53 ? 320 HOH A O 1 +HETATM 2006 O O . HOH Q 5 . ? 0.077 68.160 24.527 1.00 50.42 ? 321 HOH A O 1 +HETATM 2007 O O . HOH Q 5 . ? 32.887 70.607 9.279 0.64 39.53 ? 322 HOH A O 1 +HETATM 2008 O O . HOH Q 5 . ? 37.461 66.918 2.253 1.00 53.82 ? 323 HOH A O 1 +HETATM 2009 O O . HOH Q 5 . ? 38.582 68.657 4.284 1.00 63.56 ? 324 HOH A O 1 +HETATM 2010 O O . HOH Q 5 . ? 2.567 67.910 24.277 1.00 53.50 ? 325 HOH A O 1 +HETATM 2011 O O . HOH Q 5 . ? 9.340 54.441 12.642 1.00 49.74 ? 326 HOH A O 1 # diff --git a/tests/structure/data/4p5j.pdb b/tests/structure/data/4p5j.pdb index 07cfc0755..0095aa81a 100644 --- a/tests/structure/data/4p5j.pdb +++ b/tests/structure/data/4p5j.pdb @@ -14,6 +14,7 @@ SOURCE 6 RNA POLYMERASE KEYWDS TRNA-MIMIC VIRAL RNA PSEUDOKNOT MULTIFUNCTIONAL, RNA EXPDTA X-RAY DIFFRACTION AUTHOR T.M.COLUSSI,D.A.COSTANTINO,J.A.HAMMOND,G.M.RUEHLE,J.C.NIX,J.S.KIEFT +REVDAT 7 27-DEC-23 4P5J 1 REMARK LINK REVDAT 6 20-NOV-19 4P5J 1 REMARK REVDAT 5 06-SEP-17 4P5J 1 SOURCE JRNL REMARK REVDAT 4 01-OCT-14 4P5J 1 JRNL @@ -414,20 +415,20 @@ REMARK 620 N RES CSSEQI ATOM REMARK 620 1 A A 40 OP2 REMARK 620 2 HOH A 225 O 90.7 REMARK 620 3 HOH A 228 O 80.8 78.2 -REMARK 620 4 HOH A 252 O 156.8 76.7 77.6 -REMARK 620 5 HOH A 273 O 111.7 90.7 163.6 88.2 -REMARK 620 6 HOH A 244 O 81.3 152.8 74.9 101.0 116.4 +REMARK 620 4 HOH A 244 O 81.3 152.8 74.9 +REMARK 620 5 HOH A 252 O 156.8 76.7 77.6 101.0 +REMARK 620 6 HOH A 273 O 111.7 90.7 163.6 116.4 88.2 REMARK 620 N 1 2 3 4 5 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG A 101 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH A 224 O -REMARK 620 2 HOH A 237 O 94.2 -REMARK 620 3 HOH A 226 O 88.2 91.5 -REMARK 620 4 HOH A 227 O 88.8 92.9 174.8 -REMARK 620 5 HOH A 229 O 172.6 79.9 87.6 95.9 -REMARK 620 6 HOH A 236 O 92.8 171.7 93.1 82.9 93.4 +REMARK 620 2 HOH A 226 O 88.2 +REMARK 620 3 HOH A 227 O 88.8 174.8 +REMARK 620 4 HOH A 229 O 172.6 87.6 95.9 +REMARK 620 5 HOH A 236 O 92.8 93.1 82.9 93.4 +REMARK 620 6 HOH A 237 O 94.2 91.5 92.9 79.9 171.7 REMARK 620 N 1 2 3 4 5 REMARK 800 REMARK 800 SITE @@ -526,19 +527,19 @@ FORMUL 2 MG 2(MG 2+) FORMUL 4 IRI 12(H18 IR N6 3+) FORMUL 16 SPM C10 H26 N4 FORMUL 17 HOH *126(H2 O) -LINK OP2 A A 40 MG MG A 102 1555 1555 2.01 LINK O3' C A 83 P A23 A 84 1555 1555 1.59 +LINK OP2 A A 40 MG MG A 102 1555 1555 2.01 LINK MG MG A 101 O HOH A 224 1555 1555 2.03 -LINK MG MG A 101 O HOH A 237 1555 1555 2.20 LINK MG MG A 101 O HOH A 226 1555 1555 2.13 LINK MG MG A 101 O HOH A 227 1555 1555 2.02 LINK MG MG A 101 O HOH A 229 1555 1555 2.33 LINK MG MG A 101 O HOH A 236 1555 1555 2.10 +LINK MG MG A 101 O HOH A 237 1555 1555 2.20 LINK MG MG A 102 O HOH A 225 1555 1555 2.25 LINK MG MG A 102 O HOH A 228 1555 1555 2.38 +LINK MG MG A 102 O HOH A 244 1555 1555 2.12 LINK MG MG A 102 O HOH A 252 1555 1555 2.24 LINK MG MG A 102 O HOH A 273 1555 1555 2.14 -LINK MG MG A 102 O HOH A 244 1555 1555 2.12 SITE 1 AC1 6 HOH A 224 HOH A 226 HOH A 227 HOH A 229 SITE 2 AC1 6 HOH A 236 HOH A 237 SITE 1 AC2 6 A A 40 HOH A 225 HOH A 228 HOH A 244 diff --git a/tests/structure/data/5eil.bcif b/tests/structure/data/5eil.bcif new file mode 100644 index 000000000..93b838b5b Binary files /dev/null and b/tests/structure/data/5eil.bcif differ diff --git a/tests/structure/data/5eil.cif b/tests/structure/data/5eil.cif index 2b7687b03..f8a56ac5e 100644 --- a/tests/structure/data/5eil.cif +++ b/tests/structure/data/5eil.cif @@ -3,14 +3,16 @@ data_5EIL _entry.id 5EIL # _audit_conform.dict_name mmcif_pdbx.dic -_audit_conform.dict_version 5.320 +_audit_conform.dict_version 5.381 _audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic # loop_ _database_2.database_id _database_2.database_code -PDB 5EIL -WWPDB D_1000214979 +_database_2.pdbx_database_accession +_database_2.pdbx_DOI +PDB 5EIL pdb_00005eil 10.2210/pdb5eil/pdb +WWPDB D_1000214979 ? ? # _pdbx_database_status.status_code REL _pdbx_database_status.status_code_sf REL @@ -23,6 +25,7 @@ _pdbx_database_status.process_site RCSB _pdbx_database_status.status_code_cs ? _pdbx_database_status.methods_development_category ? _pdbx_database_status.pdb_format_compatible Y +_pdbx_database_status.status_code_nmr_data ? # loop_ _audit_author.name @@ -787,7 +790,6 @@ _refine_ls_shell.pdbx_fsc_free _struct.entry_id 5EIL _struct.title 'Computational design of a high-affinity metalloprotein homotrimer containing a metal chelating non-canonical amino acid' -_struct.pdbx_descriptor TRI-05 _struct.pdbx_model_details ? _struct.pdbx_formula_weight ? _struct.pdbx_formula_weight_method ? @@ -906,18 +908,19 @@ _struct_conn.pdbx_ptnr3_PDB_ins_code _struct_conn.details _struct_conn.pdbx_dist_value _struct_conn.pdbx_value_order -covale1 covale one ? A ILE 9 C ? ? ? 1_555 A BP5 10 N ? ? A ILE 8 A BP5 9 1_555 ? ? ? ? ? ? ? 1.326 ? -metalc1 metalc ? ? A BP5 10 N1 ? ? ? 1_555 D FE . FE ? ? A BP5 9 A FE 201 1_555 ? ? ? ? ? ? ? 2.136 ? -metalc2 metalc ? ? A BP5 10 N2 ? ? ? 1_555 D FE . FE ? ? A BP5 9 A FE 201 1_555 ? ? ? ? ? ? ? 2.036 ? -covale2 covale both ? A BP5 10 C14 ? ? ? 1_555 A ALA 11 N ? ? A BP5 9 A ALA 10 1_555 ? ? ? ? ? ? ? 1.343 ? -covale3 covale one ? B ILE 9 C ? ? ? 1_555 B BP5 10 N ? ? B ILE 8 B BP5 9 1_555 ? ? ? ? ? ? ? 1.327 ? -metalc3 metalc ? ? B BP5 10 N1 ? ? ? 1_555 D FE . FE ? ? B BP5 9 A FE 201 1_555 ? ? ? ? ? ? ? 2.138 ? -metalc4 metalc ? ? B BP5 10 N2 ? ? ? 1_555 D FE . FE ? ? B BP5 9 A FE 201 1_555 ? ? ? ? ? ? ? 2.019 ? -covale4 covale both ? B BP5 10 C14 ? ? ? 1_555 B ALA 11 N ? ? B BP5 9 B ALA 10 1_555 ? ? ? ? ? ? ? 1.342 ? -covale5 covale one ? C ILE 9 C ? ? ? 1_555 C BP5 10 N ? ? C ILE 8 C BP5 9 1_555 ? ? ? ? ? ? ? 1.327 ? -metalc5 metalc ? ? C BP5 10 N1 ? ? ? 1_555 D FE . FE ? ? C BP5 9 A FE 201 1_555 ? ? ? ? ? ? ? 2.106 ? -metalc6 metalc ? ? C BP5 10 N2 ? ? ? 1_555 D FE . FE ? ? C BP5 9 A FE 201 1_555 ? ? ? ? ? ? ? 2.043 ? -covale6 covale both ? C BP5 10 C14 ? ? ? 1_555 C ALA 11 N ? ? C BP5 9 C ALA 10 1_555 ? ? ? ? ? ? ? 1.344 ? +_struct_conn.pdbx_role +covale1 covale both ? A ILE 9 C ? ? ? 1_555 A BP5 10 N ? ? A ILE 8 A BP5 9 1_555 ? ? ? ? ? ? ? 1.326 ? ? +covale2 covale both ? A BP5 10 C ? ? ? 1_555 A ALA 11 N ? ? A BP5 9 A ALA 10 1_555 ? ? ? ? ? ? ? 1.343 ? ? +covale3 covale both ? B ILE 9 C ? ? ? 1_555 B BP5 10 N ? ? B ILE 8 B BP5 9 1_555 ? ? ? ? ? ? ? 1.327 ? ? +covale4 covale both ? B BP5 10 C ? ? ? 1_555 B ALA 11 N ? ? B BP5 9 B ALA 10 1_555 ? ? ? ? ? ? ? 1.342 ? ? +covale5 covale both ? C ILE 9 C ? ? ? 1_555 C BP5 10 N ? ? C ILE 8 C BP5 9 1_555 ? ? ? ? ? ? ? 1.327 ? ? +covale6 covale both ? C BP5 10 C ? ? ? 1_555 C ALA 11 N ? ? C BP5 9 C ALA 10 1_555 ? ? ? ? ? ? ? 1.344 ? ? +metalc1 metalc ? ? A BP5 10 N1 ? ? ? 1_555 D FE . FE ? ? A BP5 9 A FE 201 1_555 ? ? ? ? ? ? ? 2.136 ? ? +metalc2 metalc ? ? A BP5 10 N2 ? ? ? 1_555 D FE . FE ? ? A BP5 9 A FE 201 1_555 ? ? ? ? ? ? ? 2.036 ? ? +metalc3 metalc ? ? D FE . FE ? ? ? 1_555 B BP5 10 N1 ? ? A FE 201 B BP5 9 1_555 ? ? ? ? ? ? ? 2.138 ? ? +metalc4 metalc ? ? D FE . FE ? ? ? 1_555 B BP5 10 N2 ? ? A FE 201 B BP5 9 1_555 ? ? ? ? ? ? ? 2.019 ? ? +metalc5 metalc ? ? D FE . FE ? ? ? 1_555 C BP5 10 N1 ? ? A FE 201 C BP5 9 1_555 ? ? ? ? ? ? ? 2.106 ? ? +metalc6 metalc ? ? D FE . FE ? ? ? 1_555 C BP5 10 N2 ? ? A FE 201 C BP5 9 1_555 ? ? ? ? ? ? ? 2.043 ? ? # loop_ _struct_conn_type.id @@ -1160,22 +1163,22 @@ HETATM 158 C C12 . BP5 A 1 10 ? 27.106 36.855 8.025 1.00 46.43 ? 9 BP5 HETATM 159 C C11 . BP5 A 1 10 ? 29.012 38.493 8.356 1.00 50.72 ? 9 BP5 A C11 1 HETATM 160 N N1 . BP5 A 1 10 ? 31.911 41.382 7.189 1.00 56.65 ? 9 BP5 A N1 1 HETATM 161 N N2 . BP5 A 1 10 ? 29.915 39.423 7.925 1.00 53.16 ? 9 BP5 A N2 1 -HETATM 162 C C13 . BP5 A 1 10 ? 26.320 36.072 6.938 1.00 47.28 ? 9 BP5 A C13 1 -HETATM 163 C C14 . BP5 A 1 10 ? 25.775 34.779 7.561 1.00 43.16 ? 9 BP5 A C14 1 -HETATM 164 O O2 . BP5 A 1 10 ? 26.219 33.669 7.176 1.00 41.61 ? 9 BP5 A O2 1 +HETATM 162 C CA . BP5 A 1 10 ? 26.320 36.072 6.938 1.00 47.28 ? 9 BP5 A CA 1 +HETATM 163 C C . BP5 A 1 10 ? 25.775 34.779 7.561 1.00 43.16 ? 9 BP5 A C 1 +HETATM 164 O O . BP5 A 1 10 ? 26.219 33.669 7.176 1.00 41.61 ? 9 BP5 A O 1 HETATM 165 N N . BP5 A 1 10 ? 25.176 36.869 6.473 1.00 48.33 ? 9 BP5 A N 1 -HETATM 166 H H2 . BP5 A 1 10 ? 30.642 41.064 4.226 1.00 68.93 ? 9 BP5 A H2 1 +HETATM 166 H H2 . BP5 A 1 10 ? 24.401 36.438 6.555 1.00 58.00 ? 9 BP5 A H2 1 HETATM 167 H H8 . BP5 A 1 10 ? 27.540 37.919 5.552 1.00 62.63 ? 9 BP5 A H8 1 HETATM 168 H H7 . BP5 A 1 10 ? 29.084 39.510 4.819 1.00 64.76 ? 9 BP5 A H7 1 HETATM 169 H H5 . BP5 A 1 10 ? 33.706 43.437 5.388 1.00 70.79 ? 9 BP5 A H5 1 HETATM 170 H H4 . BP5 A 1 10 ? 33.440 42.623 7.558 1.00 69.14 ? 9 BP5 A H4 1 -HETATM 171 H H1 . BP5 A 1 10 ? 32.287 42.642 3.715 1.00 70.58 ? 9 BP5 A H1 1 -HETATM 172 H H121 . BP5 A 1 10 ? 27.556 36.211 8.595 1.00 55.72 ? 9 BP5 A H121 1 -HETATM 173 H H122 . BP5 A 1 10 ? 26.467 37.250 8.638 1.00 55.72 ? 9 BP5 A H122 1 -HETATM 174 H H11 . BP5 A 1 10 ? 29.027 38.260 9.256 1.00 60.87 ? 9 BP5 A H11 1 -HETATM 175 H H13 . BP5 A 1 10 ? 26.916 35.878 6.197 1.00 56.73 ? 9 BP5 A H13 1 -HETATM 176 H HN1 . BP5 A 1 10 ? 25.085 37.618 6.886 1.00 58.00 ? 9 BP5 A HN1 1 -HETATM 177 H HN2 . BP5 A 1 10 ? 24.401 36.438 6.555 1.00 58.00 ? 9 BP5 A HN2 1 +HETATM 171 H H3 . BP5 A 1 10 ? 30.642 41.064 4.226 1.00 68.93 ? 9 BP5 A H3 1 +HETATM 172 H H1 . BP5 A 1 10 ? 32.287 42.642 3.715 1.00 70.58 ? 9 BP5 A H1 1 +HETATM 173 H H121 . BP5 A 1 10 ? 27.556 36.211 8.595 1.00 55.72 ? 9 BP5 A H121 1 +HETATM 174 H H122 . BP5 A 1 10 ? 26.467 37.250 8.638 1.00 55.72 ? 9 BP5 A H122 1 +HETATM 175 H H11 . BP5 A 1 10 ? 29.027 38.260 9.256 1.00 60.87 ? 9 BP5 A H11 1 +HETATM 176 H HA . BP5 A 1 10 ? 26.916 35.878 6.197 1.00 56.73 ? 9 BP5 A HA 1 +HETATM 177 H H . BP5 A 1 10 ? 25.085 37.618 6.886 1.00 58.00 ? 9 BP5 A H 1 ATOM 178 N N . ALA A 1 11 ? 24.828 34.912 8.504 1.00 41.16 ? 10 ALA A N 1 ATOM 179 C CA . ALA A 1 11 ? 24.224 33.764 9.206 1.00 36.64 ? 10 ALA A CA 1 ATOM 180 C C . ALA A 1 11 ? 23.528 32.803 8.249 1.00 35.47 ? 10 ALA A C 1 @@ -3580,22 +3583,22 @@ HETATM 2578 C C12 . BP5 B 1 10 ? 33.266 35.360 7.600 1.00 35.81 ? 9 BP5 HETATM 2579 C C11 . BP5 B 1 10 ? 32.469 37.613 8.388 1.00 38.54 ? 9 BP5 B C11 1 HETATM 2580 N N1 . BP5 B 1 10 ? 32.871 41.487 10.023 1.00 47.05 ? 9 BP5 B N1 1 HETATM 2581 N N2 . BP5 B 1 10 ? 32.661 38.858 8.904 1.00 40.99 ? 9 BP5 B N2 1 -HETATM 2582 C C13 . BP5 B 1 10 ? 34.464 34.412 7.726 1.00 35.65 ? 9 BP5 B C13 1 -HETATM 2583 C C14 . BP5 B 1 10 ? 33.964 32.975 7.542 1.00 34.72 ? 9 BP5 B C14 1 -HETATM 2584 O O2 . BP5 B 1 10 ? 33.972 32.188 8.523 1.00 34.36 ? 9 BP5 B O2 1 +HETATM 2582 C CA . BP5 B 1 10 ? 34.464 34.412 7.726 1.00 35.65 ? 9 BP5 B CA 1 +HETATM 2583 C C . BP5 B 1 10 ? 33.964 32.975 7.542 1.00 34.72 ? 9 BP5 B C 1 +HETATM 2584 O O . BP5 B 1 10 ? 33.972 32.188 8.523 1.00 34.36 ? 9 BP5 B O 1 HETATM 2585 N N . BP5 B 1 10 ? 35.456 34.719 6.675 1.00 38.31 ? 9 BP5 B N 1 -HETATM 2586 H H2 . BP5 B 1 10 ? 36.046 40.851 10.038 1.00 59.56 ? 9 BP5 B H2 1 +HETATM 2586 H H2 . BP5 B 1 10 ? 35.637 34.016 6.160 1.00 45.97 ? 9 BP5 B H2 1 HETATM 2587 H H8 . BP5 B 1 10 ? 35.526 36.627 8.368 1.00 47.84 ? 9 BP5 B H8 1 HETATM 2588 H H7 . BP5 B 1 10 ? 35.856 38.757 9.249 1.00 51.22 ? 9 BP5 B H7 1 HETATM 2589 H H5 . BP5 B 1 10 ? 34.167 44.220 11.245 1.00 63.03 ? 9 BP5 B H5 1 HETATM 2590 H H4 . BP5 B 1 10 ? 32.135 43.232 10.669 1.00 60.00 ? 9 BP5 B H4 1 -HETATM 2591 H H1 . BP5 B 1 10 ? 36.135 43.007 10.922 1.00 62.30 ? 9 BP5 B H1 1 -HETATM 2592 H H121 . BP5 B 1 10 ? 33.006 35.408 6.667 1.00 42.97 ? 9 BP5 B H121 1 -HETATM 2593 H H122 . BP5 B 1 10 ? 32.493 34.939 8.007 1.00 42.97 ? 9 BP5 B H122 1 -HETATM 2594 H H11 . BP5 B 1 10 ? 31.598 37.358 8.184 1.00 46.25 ? 9 BP5 B H11 1 -HETATM 2595 H H13 . BP5 B 1 10 ? 34.863 34.529 8.602 1.00 42.78 ? 9 BP5 B H13 1 -HETATM 2596 H HN1 . BP5 B 1 10 ? 35.215 35.355 6.148 1.00 45.97 ? 9 BP5 B HN1 1 -HETATM 2597 H HN2 . BP5 B 1 10 ? 35.637 34.016 6.160 1.00 45.97 ? 9 BP5 B HN2 1 +HETATM 2591 H H3 . BP5 B 1 10 ? 36.046 40.851 10.038 1.00 59.56 ? 9 BP5 B H3 1 +HETATM 2592 H H1 . BP5 B 1 10 ? 36.135 43.007 10.922 1.00 62.30 ? 9 BP5 B H1 1 +HETATM 2593 H H121 . BP5 B 1 10 ? 33.006 35.408 6.667 1.00 42.97 ? 9 BP5 B H121 1 +HETATM 2594 H H122 . BP5 B 1 10 ? 32.493 34.939 8.007 1.00 42.97 ? 9 BP5 B H122 1 +HETATM 2595 H H11 . BP5 B 1 10 ? 31.598 37.358 8.184 1.00 46.25 ? 9 BP5 B H11 1 +HETATM 2596 H HA . BP5 B 1 10 ? 34.863 34.529 8.602 1.00 42.78 ? 9 BP5 B HA 1 +HETATM 2597 H H . BP5 B 1 10 ? 35.215 35.355 6.148 1.00 45.97 ? 9 BP5 B H 1 ATOM 2598 N N . ALA B 1 11 ? 33.526 32.628 6.322 1.00 35.95 ? 10 ALA B N 1 ATOM 2599 C CA . ALA B 1 11 ? 33.020 31.277 6.016 1.00 36.68 ? 10 ALA B CA 1 ATOM 2600 C C . ALA B 1 11 ? 34.079 30.222 6.292 1.00 37.53 ? 10 ALA B C 1 @@ -5986,22 +5989,22 @@ HETATM 4984 C C12 . BP5 C 1 10 ? 30.794 36.914 13.363 1.00 35.11 ? 9 BP5 HETATM 4985 C C11 . BP5 C 1 10 ? 30.893 38.499 11.395 1.00 37.16 ? 9 BP5 C C11 1 HETATM 4986 N N1 . BP5 C 1 10 ? 30.037 42.025 9.203 1.00 41.28 ? 9 BP5 C N1 1 HETATM 4987 N N2 . BP5 C 1 10 ? 30.577 39.649 10.735 1.00 38.66 ? 9 BP5 C N2 1 -HETATM 4988 C C13 . BP5 C 1 10 ? 30.000 36.613 14.652 1.00 35.14 ? 9 BP5 C C13 1 -HETATM 4989 C C14 . BP5 C 1 10 ? 30.100 35.116 14.959 1.00 33.77 ? 9 BP5 C C14 1 -HETATM 4990 O O2 . BP5 C 1 10 ? 29.060 34.412 14.947 1.00 34.81 ? 9 BP5 C O2 1 +HETATM 4988 C CA . BP5 C 1 10 ? 30.000 36.613 14.652 1.00 35.14 ? 9 BP5 C CA 1 +HETATM 4989 C C . BP5 C 1 10 ? 30.100 35.116 14.959 1.00 33.77 ? 9 BP5 C C 1 +HETATM 4990 O O . BP5 C 1 10 ? 29.060 34.412 14.947 1.00 34.81 ? 9 BP5 C O 1 HETATM 4991 N N . BP5 C 1 10 ? 30.577 37.348 15.779 1.00 35.91 ? 9 BP5 C N 1 -HETATM 4992 H H2 . BP5 C 1 10 ? 28.202 42.805 11.756 1.00 51.50 ? 9 BP5 C H2 1 +HETATM 4992 H H2 . BP5 C 1 10 ? 30.736 36.826 16.483 1.00 43.10 ? 9 BP5 C H2 1 HETATM 4993 H H8 . BP5 C 1 10 ? 29.244 39.027 14.099 1.00 45.77 ? 9 BP5 C H8 1 HETATM 4994 H H7 . BP5 C 1 10 ? 28.704 40.997 12.969 1.00 47.54 ? 9 BP5 C H7 1 HETATM 4995 H H5 . BP5 C 1 10 ? 28.765 44.904 8.351 1.00 52.02 ? 9 BP5 C H5 1 HETATM 4996 H H4 . BP5 C 1 10 ? 30.184 43.212 7.599 1.00 50.55 ? 9 BP5 C H4 1 -HETATM 4997 H H1 . BP5 C 1 10 ? 27.772 44.686 10.450 1.00 52.55 ? 9 BP5 C H1 1 -HETATM 4998 H H121 . BP5 C 1 10 ? 30.696 36.159 12.762 1.00 42.13 ? 9 BP5 C H121 1 -HETATM 4999 H H122 . BP5 C 1 10 ? 31.741 36.883 13.572 1.00 42.13 ? 9 BP5 C H122 1 -HETATM 5000 H H11 . BP5 C 1 10 ? 31.448 37.891 10.962 1.00 44.59 ? 9 BP5 C H11 1 -HETATM 5001 H H13 . BP5 C 1 10 ? 29.076 36.879 14.520 1.00 42.17 ? 9 BP5 C H13 1 -HETATM 5002 H HN1 . BP5 C 1 10 ? 31.319 37.741 15.593 1.00 43.10 ? 9 BP5 C HN1 1 -HETATM 5003 H HN2 . BP5 C 1 10 ? 30.736 36.826 16.483 1.00 43.10 ? 9 BP5 C HN2 1 +HETATM 4997 H H3 . BP5 C 1 10 ? 28.202 42.805 11.756 1.00 51.50 ? 9 BP5 C H3 1 +HETATM 4998 H H1 . BP5 C 1 10 ? 27.772 44.686 10.450 1.00 52.55 ? 9 BP5 C H1 1 +HETATM 4999 H H121 . BP5 C 1 10 ? 30.696 36.159 12.762 1.00 42.13 ? 9 BP5 C H121 1 +HETATM 5000 H H122 . BP5 C 1 10 ? 31.741 36.883 13.572 1.00 42.13 ? 9 BP5 C H122 1 +HETATM 5001 H H11 . BP5 C 1 10 ? 31.448 37.891 10.962 1.00 44.59 ? 9 BP5 C H11 1 +HETATM 5002 H HA . BP5 C 1 10 ? 29.076 36.879 14.520 1.00 42.17 ? 9 BP5 C HA 1 +HETATM 5003 H H . BP5 C 1 10 ? 31.319 37.741 15.593 1.00 43.10 ? 9 BP5 C H 1 ATOM 5004 N N . ALA C 1 11 ? 31.321 34.629 15.238 1.00 32.43 ? 10 ALA C N 1 ATOM 5005 C CA . ALA C 1 11 ? 31.567 33.208 15.552 1.00 31.02 ? 10 ALA C CA 1 ATOM 5006 C C . ALA C 1 11 ? 30.689 32.732 16.704 1.00 31.35 ? 10 ALA C C 1 @@ -8427,9 +8430,9 @@ _atom_site_anisotrop.pdbx_auth_atom_id 159 C C11 . BP5 A 10 ? 0.6497 0.6463 0.6313 0.0186 0.0103 0.0012 9 BP5 A C11 160 N N1 . BP5 A 10 ? 0.7853 0.6899 0.6774 -0.0467 0.0499 0.0494 9 BP5 A N1 161 N N2 . BP5 A 10 ? 0.6996 0.6659 0.6544 0.0035 0.0219 0.0170 9 BP5 A N2 -162 C C13 . BP5 A 10 ? 0.5923 0.6458 0.5582 0.0470 -0.0209 -0.0292 9 BP5 A C13 -163 C C14 . BP5 A 10 ? 0.5230 0.6040 0.5128 0.0401 -0.0226 -0.0497 9 BP5 A C14 -164 O O2 . BP5 A 10 ? 0.5057 0.5844 0.4907 0.0311 -0.0090 -0.0587 9 BP5 A O2 +162 C CA . BP5 A 10 ? 0.5923 0.6458 0.5582 0.0470 -0.0209 -0.0292 9 BP5 A CA +163 C C . BP5 A 10 ? 0.5230 0.6040 0.5128 0.0401 -0.0226 -0.0497 9 BP5 A C +164 O O . BP5 A 10 ? 0.5057 0.5844 0.4907 0.0311 -0.0090 -0.0587 9 BP5 A O 165 N N . BP5 A 10 ? 0.6107 0.6668 0.5590 0.0646 -0.0416 -0.0223 9 BP5 A N 178 N N . ALA A 11 ? 0.4819 0.5860 0.4959 0.0432 -0.0371 -0.0582 10 ALA A N 179 C CA . ALA A 11 ? 0.4093 0.5403 0.4424 0.0299 -0.0404 -0.0748 10 ALA A CA @@ -9626,9 +9629,9 @@ _atom_site_anisotrop.pdbx_auth_atom_id 2579 C C11 . BP5 B 10 ? 0.4330 0.5287 0.5028 0.0600 -0.0376 0.0320 9 BP5 B C11 2580 N N1 . BP5 B 10 ? 0.5595 0.5502 0.6780 0.0641 -0.0288 0.0175 9 BP5 B N1 2581 N N2 . BP5 B 10 ? 0.4695 0.5361 0.5518 0.0610 -0.0338 0.0316 9 BP5 B N2 -2582 C C13 . BP5 B 10 ? 0.3862 0.5162 0.4521 0.0453 -0.0439 0.0125 9 BP5 B C13 -2583 C C14 . BP5 B 10 ? 0.3732 0.5100 0.4360 0.0459 -0.0508 0.0008 9 BP5 B C14 -2584 O O2 . BP5 B 10 ? 0.3703 0.4954 0.4398 0.0420 -0.0566 -0.0025 9 BP5 B O2 +2582 C CA . BP5 B 10 ? 0.3862 0.5162 0.4521 0.0453 -0.0439 0.0125 9 BP5 B CA +2583 C C . BP5 B 10 ? 0.3732 0.5100 0.4360 0.0459 -0.0508 0.0008 9 BP5 B C +2584 O O . BP5 B 10 ? 0.3703 0.4954 0.4398 0.0420 -0.0566 -0.0025 9 BP5 B O 2585 N N . BP5 B 10 ? 0.4149 0.5561 0.4846 0.0461 -0.0318 0.0188 9 BP5 B N 2598 N N . ALA B 11 ? 0.3876 0.5400 0.4384 0.0507 -0.0517 -0.0053 10 ALA B N 2599 C CA . ALA B 11 ? 0.3945 0.5494 0.4499 0.0486 -0.0613 -0.0242 10 ALA B CA @@ -10823,9 +10826,9 @@ _atom_site_anisotrop.pdbx_auth_atom_id 4985 C C11 . BP5 C 10 ? 0.4163 0.5107 0.4849 0.0747 0.0130 -0.0682 9 BP5 C C11 4986 N N1 . BP5 C 10 ? 0.4524 0.4847 0.6315 0.1499 0.0330 -0.0406 9 BP5 C N1 4987 N N2 . BP5 C 10 ? 0.4316 0.5057 0.5315 0.0970 0.0182 -0.0658 9 BP5 C N2 -4988 C C13 . BP5 C 10 ? 0.3703 0.5628 0.4020 0.0270 0.0319 -0.0976 9 BP5 C C13 -4989 C C14 . BP5 C 10 ? 0.3469 0.5682 0.3682 0.0112 0.0276 -0.0741 9 BP5 C C14 -4990 O O2 . BP5 C 10 ? 0.3429 0.5911 0.3885 0.0117 0.0300 -0.0659 9 BP5 C O2 +4988 C CA . BP5 C 10 ? 0.3703 0.5628 0.4020 0.0270 0.0319 -0.0976 9 BP5 C CA +4989 C C . BP5 C 10 ? 0.3469 0.5682 0.3682 0.0112 0.0276 -0.0741 9 BP5 C C +4990 O O . BP5 C 10 ? 0.3429 0.5911 0.3885 0.0117 0.0300 -0.0659 9 BP5 C O 4991 N N . BP5 C 10 ? 0.3895 0.5802 0.3949 0.0156 0.0402 -0.1228 9 BP5 C N 5004 N N . ALA C 11 ? 0.3392 0.5573 0.3359 -0.0029 0.0219 -0.0586 10 ALA C N 5005 C CA . ALA C 11 ? 0.3153 0.5553 0.3080 -0.0153 0.0219 -0.0300 10 ALA C CA @@ -12643,6 +12646,7 @@ _pdbx_audit_revision_history.revision_date 2 'Structure model' 1 1 2017-01-18 3 'Structure model' 1 2 2017-09-27 4 'Structure model' 1 3 2019-12-25 +5 'Structure model' 2 0 2023-11-15 # _pdbx_audit_revision_details.ordinal 1 _pdbx_audit_revision_details.revision_ordinal 1 @@ -12661,24 +12665,65 @@ _pdbx_audit_revision_group.group 2 3 'Structure model' 'Author supporting evidence' 3 3 'Structure model' 'Refinement description' 4 4 'Structure model' 'Author supporting evidence' +5 5 'Structure model' Advisory +6 5 'Structure model' 'Atomic model' +7 5 'Structure model' 'Data collection' +8 5 'Structure model' 'Database references' +9 5 '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 3 'Structure model' pdbx_audit_support -2 3 'Structure model' software -3 4 'Structure model' pdbx_audit_support +1 3 'Structure model' pdbx_audit_support +2 3 'Structure model' software +3 4 'Structure model' pdbx_audit_support +4 5 'Structure model' atom_site +5 5 'Structure model' atom_site_anisotrop +6 5 'Structure model' chem_comp_atom +7 5 'Structure model' chem_comp_bond +8 5 'Structure model' database_2 +9 5 'Structure model' pdbx_validate_close_contact +10 5 'Structure model' struct_conn # 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 3 'Structure model' '_pdbx_audit_support.funding_organization' -2 3 'Structure model' '_software.classification' -3 4 'Structure model' '_pdbx_audit_support.funding_organization' +1 3 'Structure model' '_pdbx_audit_support.funding_organization' +2 3 'Structure model' '_software.classification' +3 4 'Structure model' '_pdbx_audit_support.funding_organization' +4 5 'Structure model' '_atom_site.B_iso_or_equiv' +5 5 'Structure model' '_atom_site.Cartn_x' +6 5 'Structure model' '_atom_site.Cartn_y' +7 5 'Structure model' '_atom_site.Cartn_z' +8 5 'Structure model' '_atom_site.auth_atom_id' +9 5 'Structure model' '_atom_site.label_atom_id' +10 5 'Structure model' '_atom_site_anisotrop.pdbx_auth_atom_id' +11 5 'Structure model' '_atom_site_anisotrop.pdbx_label_atom_id' +12 5 'Structure model' '_database_2.pdbx_DOI' +13 5 'Structure model' '_database_2.pdbx_database_accession' +14 5 'Structure model' '_pdbx_validate_close_contact.auth_atom_id_2' +15 5 'Structure model' '_struct_conn.conn_type_id' +16 5 'Structure model' '_struct_conn.id' +17 5 'Structure model' '_struct_conn.pdbx_dist_value' +18 5 'Structure model' '_struct_conn.pdbx_leaving_atom_flag' +19 5 'Structure model' '_struct_conn.ptnr1_auth_asym_id' +20 5 'Structure model' '_struct_conn.ptnr1_auth_comp_id' +21 5 'Structure model' '_struct_conn.ptnr1_auth_seq_id' +22 5 'Structure model' '_struct_conn.ptnr1_label_asym_id' +23 5 'Structure model' '_struct_conn.ptnr1_label_atom_id' +24 5 'Structure model' '_struct_conn.ptnr1_label_comp_id' +25 5 'Structure model' '_struct_conn.ptnr1_label_seq_id' +26 5 'Structure model' '_struct_conn.ptnr2_auth_asym_id' +27 5 'Structure model' '_struct_conn.ptnr2_auth_comp_id' +28 5 'Structure model' '_struct_conn.ptnr2_auth_seq_id' +29 5 'Structure model' '_struct_conn.ptnr2_label_asym_id' +30 5 'Structure model' '_struct_conn.ptnr2_label_atom_id' +31 5 'Structure model' '_struct_conn.ptnr2_label_comp_id' +32 5 'Structure model' '_struct_conn.ptnr2_label_seq_id' # loop_ _pdbx_refine_tls.id @@ -12961,22 +13006,22 @@ _pdbx_validate_close_contact.auth_seq_id_2 _pdbx_validate_close_contact.PDB_ins_code_2 _pdbx_validate_close_contact.label_alt_id_2 _pdbx_validate_close_contact.dist -1 1 C A ILE 8 ? ? HN2 A BP5 9 ? ? 1.05 -2 1 C C ILE 8 ? ? HN2 C BP5 9 ? ? 1.05 -3 1 C B ILE 8 ? ? HN2 B BP5 9 ? ? 1.05 -4 1 OD2 C ASP 99 ? ? HH C TYR 108 ? ? 1.49 -5 1 OD2 A ASP 99 ? ? HH A TYR 108 ? ? 1.50 -6 1 OD2 A ASP 66 ? ? HH A TYR 75 ? ? 1.59 -7 1 O C HOH 231 ? ? O C HOH 232 ? ? 1.91 -8 1 O A LEU 23 ? ? O A HOH 301 ? ? 1.95 -9 1 O B LEU 89 ? ? O B HOH 201 ? ? 2.04 -10 1 O C ALA 27 ? ? O C HOH 201 ? ? 2.08 -11 1 O A HOH 322 ? ? O A HOH 327 ? ? 2.08 -12 1 OE1 C GLU 149 ? ? O C HOH 202 ? ? 2.09 -13 1 OE2 B GLU 34 ? ? O B HOH 202 ? ? 2.10 -14 1 OE2 B GLU 5 ? ? O B HOH 203 ? ? 2.13 -15 1 O B HOH 206 ? ? O B HOH 233 ? ? 2.16 -16 1 OE1 C GLU 5 ? A O C HOH 203 ? ? 2.19 +1 1 C A ILE 8 ? ? H2 A BP5 9 ? ? 1.05 +2 1 C C ILE 8 ? ? H2 C BP5 9 ? ? 1.05 +3 1 C B ILE 8 ? ? H2 B BP5 9 ? ? 1.05 +4 1 OD2 C ASP 99 ? ? HH C TYR 108 ? ? 1.49 +5 1 OD2 A ASP 99 ? ? HH A TYR 108 ? ? 1.50 +6 1 OD2 A ASP 66 ? ? HH A TYR 75 ? ? 1.59 +7 1 O C HOH 231 ? ? O C HOH 232 ? ? 1.91 +8 1 O A LEU 23 ? ? O A HOH 301 ? ? 1.95 +9 1 O B LEU 89 ? ? O B HOH 201 ? ? 2.04 +10 1 O C ALA 27 ? ? O C HOH 201 ? ? 2.08 +11 1 O A HOH 322 ? ? O A HOH 327 ? ? 2.08 +12 1 OE1 C GLU 149 ? ? O C HOH 202 ? ? 2.09 +13 1 OE2 B GLU 34 ? ? O B HOH 202 ? ? 2.10 +14 1 OE2 B GLU 5 ? ? O B HOH 203 ? ? 2.13 +15 1 O B HOH 206 ? ? O B HOH 233 ? ? 2.16 +16 1 OE1 C GLU 5 ? A O C HOH 203 ? ? 2.19 # _pdbx_validate_symm_contact.id 1 _pdbx_validate_symm_contact.PDB_model_num 1 @@ -13008,6 +13053,724 @@ _pdbx_unobs_or_zero_occ_residues.label_asym_id A _pdbx_unobs_or_zero_occ_residues.label_comp_id GLY _pdbx_unobs_or_zero_occ_residues.label_seq_id 159 # +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_ordinal +ALA N N N N 1 +ALA CA C N S 2 +ALA C C N N 3 +ALA O O N N 4 +ALA CB C N N 5 +ALA OXT O N N 6 +ALA H H N N 7 +ALA H2 H N N 8 +ALA HA H N N 9 +ALA HB1 H N N 10 +ALA HB2 H N N 11 +ALA HB3 H N N 12 +ALA HXT H N N 13 +ARG N N N N 14 +ARG CA C N S 15 +ARG C C N N 16 +ARG O O N N 17 +ARG CB C N N 18 +ARG CG C N N 19 +ARG CD C N N 20 +ARG NE N N N 21 +ARG CZ C N N 22 +ARG NH1 N N N 23 +ARG NH2 N N N 24 +ARG OXT O N N 25 +ARG H H N N 26 +ARG H2 H N N 27 +ARG HA H N N 28 +ARG HB2 H N N 29 +ARG HB3 H N N 30 +ARG HG2 H N N 31 +ARG HG3 H N N 32 +ARG HD2 H N N 33 +ARG HD3 H N N 34 +ARG HE H N N 35 +ARG HH11 H N N 36 +ARG HH12 H N N 37 +ARG HH21 H N N 38 +ARG HH22 H N N 39 +ARG HXT H N N 40 +ASN N N N N 41 +ASN CA C N S 42 +ASN C C N N 43 +ASN O O N N 44 +ASN CB C N N 45 +ASN CG C N N 46 +ASN OD1 O N N 47 +ASN ND2 N N N 48 +ASN OXT O N N 49 +ASN H H N N 50 +ASN H2 H N N 51 +ASN HA H N N 52 +ASN HB2 H N N 53 +ASN HB3 H N N 54 +ASN HD21 H N N 55 +ASN HD22 H N N 56 +ASN HXT H N N 57 +ASP N N N N 58 +ASP CA C N S 59 +ASP C C N N 60 +ASP O O N N 61 +ASP CB C N N 62 +ASP CG C N N 63 +ASP OD1 O N N 64 +ASP OD2 O N N 65 +ASP OXT O N N 66 +ASP H H N N 67 +ASP H2 H N N 68 +ASP HA H N N 69 +ASP HB2 H N N 70 +ASP HB3 H N N 71 +ASP HD2 H N N 72 +ASP HXT H N N 73 +BP5 C9 C Y N 74 +BP5 C8 C Y N 75 +BP5 C7 C Y N 76 +BP5 C6 C Y N 77 +BP5 C5 C Y N 78 +BP5 C4 C Y N 79 +BP5 C3 C Y N 80 +BP5 C2 C Y N 81 +BP5 C1 C Y N 82 +BP5 C12 C N N 83 +BP5 C11 C Y N 84 +BP5 N1 N Y N 85 +BP5 N2 N Y N 86 +BP5 CA C N S 87 +BP5 C C N N 88 +BP5 OXT O N N 89 +BP5 O O N N 90 +BP5 N N N N 91 +BP5 H8 H N N 92 +BP5 H7 H N N 93 +BP5 H5 H N N 94 +BP5 H4 H N N 95 +BP5 H3 H N N 96 +BP5 H1 H N N 97 +BP5 H121 H N N 98 +BP5 H122 H N N 99 +BP5 H11 H N N 100 +BP5 HA H N N 101 +BP5 HXT H N N 102 +BP5 H H N N 103 +BP5 H2 H N N 104 +FE FE FE N N 105 +GLN N N N N 106 +GLN CA C N S 107 +GLN C C N N 108 +GLN O O N N 109 +GLN CB C N N 110 +GLN CG C N N 111 +GLN CD C N N 112 +GLN OE1 O N N 113 +GLN NE2 N N N 114 +GLN OXT O N N 115 +GLN H H N N 116 +GLN H2 H N N 117 +GLN HA H N N 118 +GLN HB2 H N N 119 +GLN HB3 H N N 120 +GLN HG2 H N N 121 +GLN HG3 H N N 122 +GLN HE21 H N N 123 +GLN HE22 H N N 124 +GLN HXT H N N 125 +GLU N N N N 126 +GLU CA C N S 127 +GLU C C N N 128 +GLU O O N N 129 +GLU CB C N N 130 +GLU CG C N N 131 +GLU CD C N N 132 +GLU OE1 O N N 133 +GLU OE2 O N N 134 +GLU OXT O N N 135 +GLU H H N N 136 +GLU H2 H N N 137 +GLU HA H N N 138 +GLU HB2 H N N 139 +GLU HB3 H N N 140 +GLU HG2 H N N 141 +GLU HG3 H N N 142 +GLU HE2 H N N 143 +GLU HXT H N N 144 +GLY N N N N 145 +GLY CA C N N 146 +GLY C C N N 147 +GLY O O N N 148 +GLY OXT O N N 149 +GLY H H N N 150 +GLY H2 H N N 151 +GLY HA2 H N N 152 +GLY HA3 H N N 153 +GLY HXT H N N 154 +HIS N N N N 155 +HIS CA C N S 156 +HIS C C N N 157 +HIS O O N N 158 +HIS CB C N N 159 +HIS CG C Y N 160 +HIS ND1 N Y N 161 +HIS CD2 C Y N 162 +HIS CE1 C Y N 163 +HIS NE2 N Y N 164 +HIS OXT O N N 165 +HIS H H N N 166 +HIS H2 H N N 167 +HIS HA H N N 168 +HIS HB2 H N N 169 +HIS HB3 H N N 170 +HIS HD1 H N N 171 +HIS HD2 H N N 172 +HIS HE1 H N N 173 +HIS HE2 H N N 174 +HIS HXT H N N 175 +HOH O O N N 176 +HOH H1 H N N 177 +HOH H2 H N N 178 +ILE N N N N 179 +ILE CA C N S 180 +ILE C C N N 181 +ILE O O N N 182 +ILE CB C N S 183 +ILE CG1 C N N 184 +ILE CG2 C N N 185 +ILE CD1 C N N 186 +ILE OXT O N N 187 +ILE H H N N 188 +ILE H2 H N N 189 +ILE HA H N N 190 +ILE HB H N N 191 +ILE HG12 H N N 192 +ILE HG13 H N N 193 +ILE HG21 H N N 194 +ILE HG22 H N N 195 +ILE HG23 H N N 196 +ILE HD11 H N N 197 +ILE HD12 H N N 198 +ILE HD13 H N N 199 +ILE HXT H N N 200 +LEU N N N N 201 +LEU CA C N S 202 +LEU C C N N 203 +LEU O O N N 204 +LEU CB C N N 205 +LEU CG C N N 206 +LEU CD1 C N N 207 +LEU CD2 C N N 208 +LEU OXT O N N 209 +LEU H H N N 210 +LEU H2 H N N 211 +LEU HA H N N 212 +LEU HB2 H N N 213 +LEU HB3 H N N 214 +LEU HG H N N 215 +LEU HD11 H N N 216 +LEU HD12 H N N 217 +LEU HD13 H N N 218 +LEU HD21 H N N 219 +LEU HD22 H N N 220 +LEU HD23 H N N 221 +LEU HXT H N N 222 +LYS N N N N 223 +LYS CA C N S 224 +LYS C C N N 225 +LYS O O N N 226 +LYS CB C N N 227 +LYS CG C N N 228 +LYS CD C N N 229 +LYS CE C N N 230 +LYS NZ N N N 231 +LYS OXT O N N 232 +LYS H H N N 233 +LYS H2 H N N 234 +LYS HA H N N 235 +LYS HB2 H N N 236 +LYS HB3 H N N 237 +LYS HG2 H N N 238 +LYS HG3 H N N 239 +LYS HD2 H N N 240 +LYS HD3 H N N 241 +LYS HE2 H N N 242 +LYS HE3 H N N 243 +LYS HZ1 H N N 244 +LYS HZ2 H N N 245 +LYS HZ3 H N N 246 +LYS HXT H N N 247 +MET N N N N 248 +MET CA C N S 249 +MET C C N N 250 +MET O O N N 251 +MET CB C N N 252 +MET CG C N N 253 +MET SD S N N 254 +MET CE C N N 255 +MET OXT O N N 256 +MET H H N N 257 +MET H2 H N N 258 +MET HA H N N 259 +MET HB2 H N N 260 +MET HB3 H N N 261 +MET HG2 H N N 262 +MET HG3 H N N 263 +MET HE1 H N N 264 +MET HE2 H N N 265 +MET HE3 H N N 266 +MET HXT H N N 267 +PRO N N N N 268 +PRO CA C N S 269 +PRO C C N N 270 +PRO O O N N 271 +PRO CB C N N 272 +PRO CG C N N 273 +PRO CD C N N 274 +PRO OXT O N N 275 +PRO H H N N 276 +PRO HA H N N 277 +PRO HB2 H N N 278 +PRO HB3 H N N 279 +PRO HG2 H N N 280 +PRO HG3 H N N 281 +PRO HD2 H N N 282 +PRO HD3 H N N 283 +PRO HXT H N N 284 +SER N N N N 285 +SER CA C N S 286 +SER C C N N 287 +SER O O N N 288 +SER CB C N N 289 +SER OG O N N 290 +SER OXT O N N 291 +SER H H N N 292 +SER H2 H N N 293 +SER HA H N N 294 +SER HB2 H N N 295 +SER HB3 H N N 296 +SER HG H N N 297 +SER HXT H N N 298 +THR N N N N 299 +THR CA C N S 300 +THR C C N N 301 +THR O O N N 302 +THR CB C N R 303 +THR OG1 O N N 304 +THR CG2 C N N 305 +THR OXT O N N 306 +THR H H N N 307 +THR H2 H N N 308 +THR HA H N N 309 +THR HB H N N 310 +THR HG1 H N N 311 +THR HG21 H N N 312 +THR HG22 H N N 313 +THR HG23 H N N 314 +THR HXT H N N 315 +TYR N N N N 316 +TYR CA C N S 317 +TYR C C N N 318 +TYR O O N N 319 +TYR CB C N N 320 +TYR CG C Y N 321 +TYR CD1 C Y N 322 +TYR CD2 C Y N 323 +TYR CE1 C Y N 324 +TYR CE2 C Y N 325 +TYR CZ C Y N 326 +TYR OH O N N 327 +TYR OXT O N N 328 +TYR H H N N 329 +TYR H2 H N N 330 +TYR HA H N N 331 +TYR HB2 H N N 332 +TYR HB3 H N N 333 +TYR HD1 H N N 334 +TYR HD2 H N N 335 +TYR HE1 H N N 336 +TYR HE2 H N N 337 +TYR HH H N N 338 +TYR HXT H N N 339 +VAL N N N N 340 +VAL CA C N S 341 +VAL C C N N 342 +VAL O O N N 343 +VAL CB C N N 344 +VAL CG1 C N N 345 +VAL CG2 C N N 346 +VAL OXT O N N 347 +VAL H H N N 348 +VAL H2 H N N 349 +VAL HA H N N 350 +VAL HB H N N 351 +VAL HG11 H N N 352 +VAL HG12 H N N 353 +VAL HG13 H N N 354 +VAL HG21 H N N 355 +VAL HG22 H N N 356 +VAL HG23 H N N 357 +VAL HXT H N N 358 +# +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +ALA N CA sing N N 1 +ALA N H sing N N 2 +ALA N H2 sing N N 3 +ALA CA C sing N N 4 +ALA CA CB sing N N 5 +ALA CA HA sing N N 6 +ALA C O doub N N 7 +ALA C OXT sing N N 8 +ALA CB HB1 sing N N 9 +ALA CB HB2 sing N N 10 +ALA CB HB3 sing N N 11 +ALA OXT HXT sing N N 12 +ARG N CA sing N N 13 +ARG N H sing N N 14 +ARG N H2 sing N N 15 +ARG CA C sing N N 16 +ARG CA CB sing N N 17 +ARG CA HA sing N N 18 +ARG C O doub N N 19 +ARG C OXT sing N N 20 +ARG CB CG sing N N 21 +ARG CB HB2 sing N N 22 +ARG CB HB3 sing N N 23 +ARG CG CD sing N N 24 +ARG CG HG2 sing N N 25 +ARG CG HG3 sing N N 26 +ARG CD NE sing N N 27 +ARG CD HD2 sing N N 28 +ARG CD HD3 sing N N 29 +ARG NE CZ sing N N 30 +ARG NE HE sing N N 31 +ARG CZ NH1 sing N N 32 +ARG CZ NH2 doub N N 33 +ARG NH1 HH11 sing N N 34 +ARG NH1 HH12 sing N N 35 +ARG NH2 HH21 sing N N 36 +ARG NH2 HH22 sing N N 37 +ARG OXT HXT sing N N 38 +ASN N CA sing N N 39 +ASN N H sing N N 40 +ASN N H2 sing N N 41 +ASN CA C sing N N 42 +ASN CA CB sing N N 43 +ASN CA HA sing N N 44 +ASN C O doub N N 45 +ASN C OXT sing N N 46 +ASN CB CG sing N N 47 +ASN CB HB2 sing N N 48 +ASN CB HB3 sing N N 49 +ASN CG OD1 doub N N 50 +ASN CG ND2 sing N N 51 +ASN ND2 HD21 sing N N 52 +ASN ND2 HD22 sing N N 53 +ASN OXT HXT sing N N 54 +ASP N CA sing N N 55 +ASP N H sing N N 56 +ASP N H2 sing N N 57 +ASP CA C sing N N 58 +ASP CA CB sing N N 59 +ASP CA HA sing N N 60 +ASP C O doub N N 61 +ASP C OXT sing N N 62 +ASP CB CG sing N N 63 +ASP CB HB2 sing N N 64 +ASP CB HB3 sing N N 65 +ASP CG OD1 doub N N 66 +ASP CG OD2 sing N N 67 +ASP OD2 HD2 sing N N 68 +ASP OXT HXT sing N N 69 +BP5 C9 C12 sing N N 70 +BP5 C9 C8 doub Y N 71 +BP5 C9 C11 sing Y N 72 +BP5 C8 C7 sing Y N 73 +BP5 C8 H8 sing N N 74 +BP5 C7 C6 doub Y N 75 +BP5 C7 H7 sing N N 76 +BP5 C6 N2 sing Y N 77 +BP5 C6 C3 sing N N 78 +BP5 C5 C1 doub Y N 79 +BP5 C5 C4 sing Y N 80 +BP5 C5 H5 sing N N 81 +BP5 C4 N1 doub Y N 82 +BP5 C4 H4 sing N N 83 +BP5 C3 C2 doub Y N 84 +BP5 C3 N1 sing Y N 85 +BP5 C2 C1 sing Y N 86 +BP5 C2 H3 sing N N 87 +BP5 C1 H1 sing N N 88 +BP5 C12 CA sing N N 89 +BP5 C12 H121 sing N N 90 +BP5 C12 H122 sing N N 91 +BP5 C11 N2 doub Y N 92 +BP5 C11 H11 sing N N 93 +BP5 CA C sing N N 94 +BP5 CA N sing N N 95 +BP5 CA HA sing N N 96 +BP5 C O doub N N 97 +BP5 C OXT sing N N 98 +BP5 OXT HXT sing N N 99 +BP5 N H sing N N 100 +BP5 N H2 sing N N 101 +GLN N CA sing N N 102 +GLN N H sing N N 103 +GLN N H2 sing N N 104 +GLN CA C sing N N 105 +GLN CA CB sing N N 106 +GLN CA HA sing N N 107 +GLN C O doub N N 108 +GLN C OXT sing N N 109 +GLN CB CG sing N N 110 +GLN CB HB2 sing N N 111 +GLN CB HB3 sing N N 112 +GLN CG CD sing N N 113 +GLN CG HG2 sing N N 114 +GLN CG HG3 sing N N 115 +GLN CD OE1 doub N N 116 +GLN CD NE2 sing N N 117 +GLN NE2 HE21 sing N N 118 +GLN NE2 HE22 sing N N 119 +GLN OXT HXT sing N N 120 +GLU N CA sing N N 121 +GLU N H sing N N 122 +GLU N H2 sing N N 123 +GLU CA C sing N N 124 +GLU CA CB sing N N 125 +GLU CA HA sing N N 126 +GLU C O doub N N 127 +GLU C OXT sing N N 128 +GLU CB CG sing N N 129 +GLU CB HB2 sing N N 130 +GLU CB HB3 sing N N 131 +GLU CG CD sing N N 132 +GLU CG HG2 sing N N 133 +GLU CG HG3 sing N N 134 +GLU CD OE1 doub N N 135 +GLU CD OE2 sing N N 136 +GLU OE2 HE2 sing N N 137 +GLU OXT HXT sing N N 138 +GLY N CA sing N N 139 +GLY N H sing N N 140 +GLY N H2 sing N N 141 +GLY CA C sing N N 142 +GLY CA HA2 sing N N 143 +GLY CA HA3 sing N N 144 +GLY C O doub N N 145 +GLY C OXT sing N N 146 +GLY OXT HXT sing N N 147 +HIS N CA sing N N 148 +HIS N H sing N N 149 +HIS N H2 sing N N 150 +HIS CA C sing N N 151 +HIS CA CB sing N N 152 +HIS CA HA sing N N 153 +HIS C O doub N N 154 +HIS C OXT sing N N 155 +HIS CB CG sing N N 156 +HIS CB HB2 sing N N 157 +HIS CB HB3 sing N N 158 +HIS CG ND1 sing Y N 159 +HIS CG CD2 doub Y N 160 +HIS ND1 CE1 doub Y N 161 +HIS ND1 HD1 sing N N 162 +HIS CD2 NE2 sing Y N 163 +HIS CD2 HD2 sing N N 164 +HIS CE1 NE2 sing Y N 165 +HIS CE1 HE1 sing N N 166 +HIS NE2 HE2 sing N N 167 +HIS OXT HXT sing N N 168 +HOH O H1 sing N N 169 +HOH O H2 sing N N 170 +ILE N CA sing N N 171 +ILE N H sing N N 172 +ILE N H2 sing N N 173 +ILE CA C sing N N 174 +ILE CA CB sing N N 175 +ILE CA HA sing N N 176 +ILE C O doub N N 177 +ILE C OXT sing N N 178 +ILE CB CG1 sing N N 179 +ILE CB CG2 sing N N 180 +ILE CB HB sing N N 181 +ILE CG1 CD1 sing N N 182 +ILE CG1 HG12 sing N N 183 +ILE CG1 HG13 sing N N 184 +ILE CG2 HG21 sing N N 185 +ILE CG2 HG22 sing N N 186 +ILE CG2 HG23 sing N N 187 +ILE CD1 HD11 sing N N 188 +ILE CD1 HD12 sing N N 189 +ILE CD1 HD13 sing N N 190 +ILE OXT HXT sing N N 191 +LEU N CA sing N N 192 +LEU N H sing N N 193 +LEU N H2 sing N N 194 +LEU CA C sing N N 195 +LEU CA CB sing N N 196 +LEU CA HA sing N N 197 +LEU C O doub N N 198 +LEU C OXT sing N N 199 +LEU CB CG sing N N 200 +LEU CB HB2 sing N N 201 +LEU CB HB3 sing N N 202 +LEU CG CD1 sing N N 203 +LEU CG CD2 sing N N 204 +LEU CG HG sing N N 205 +LEU CD1 HD11 sing N N 206 +LEU CD1 HD12 sing N N 207 +LEU CD1 HD13 sing N N 208 +LEU CD2 HD21 sing N N 209 +LEU CD2 HD22 sing N N 210 +LEU CD2 HD23 sing N N 211 +LEU OXT HXT sing N N 212 +LYS N CA sing N N 213 +LYS N H sing N N 214 +LYS N H2 sing N N 215 +LYS CA C sing N N 216 +LYS CA CB sing N N 217 +LYS CA HA sing N N 218 +LYS C O doub N N 219 +LYS C OXT sing N N 220 +LYS CB CG sing N N 221 +LYS CB HB2 sing N N 222 +LYS CB HB3 sing N N 223 +LYS CG CD sing N N 224 +LYS CG HG2 sing N N 225 +LYS CG HG3 sing N N 226 +LYS CD CE sing N N 227 +LYS CD HD2 sing N N 228 +LYS CD HD3 sing N N 229 +LYS CE NZ sing N N 230 +LYS CE HE2 sing N N 231 +LYS CE HE3 sing N N 232 +LYS NZ HZ1 sing N N 233 +LYS NZ HZ2 sing N N 234 +LYS NZ HZ3 sing N N 235 +LYS OXT HXT sing N N 236 +MET N CA sing N N 237 +MET N H sing N N 238 +MET N H2 sing N N 239 +MET CA C sing N N 240 +MET CA CB sing N N 241 +MET CA HA sing N N 242 +MET C O doub N N 243 +MET C OXT sing N N 244 +MET CB CG sing N N 245 +MET CB HB2 sing N N 246 +MET CB HB3 sing N N 247 +MET CG SD sing N N 248 +MET CG HG2 sing N N 249 +MET CG HG3 sing N N 250 +MET SD CE sing N N 251 +MET CE HE1 sing N N 252 +MET CE HE2 sing N N 253 +MET CE HE3 sing N N 254 +MET OXT HXT sing N N 255 +PRO N CA sing N N 256 +PRO N CD sing N N 257 +PRO N H sing N N 258 +PRO CA C sing N N 259 +PRO CA CB sing N N 260 +PRO CA HA sing N N 261 +PRO C O doub N N 262 +PRO C OXT sing N N 263 +PRO CB CG sing N N 264 +PRO CB HB2 sing N N 265 +PRO CB HB3 sing N N 266 +PRO CG CD sing N N 267 +PRO CG HG2 sing N N 268 +PRO CG HG3 sing N N 269 +PRO CD HD2 sing N N 270 +PRO CD HD3 sing N N 271 +PRO OXT HXT sing N N 272 +SER N CA sing N N 273 +SER N H sing N N 274 +SER N H2 sing N N 275 +SER CA C sing N N 276 +SER CA CB sing N N 277 +SER CA HA sing N N 278 +SER C O doub N N 279 +SER C OXT sing N N 280 +SER CB OG sing N N 281 +SER CB HB2 sing N N 282 +SER CB HB3 sing N N 283 +SER OG HG sing N N 284 +SER OXT HXT sing N N 285 +THR N CA sing N N 286 +THR N H sing N N 287 +THR N H2 sing N N 288 +THR CA C sing N N 289 +THR CA CB sing N N 290 +THR CA HA sing N N 291 +THR C O doub N N 292 +THR C OXT sing N N 293 +THR CB OG1 sing N N 294 +THR CB CG2 sing N N 295 +THR CB HB sing N N 296 +THR OG1 HG1 sing N N 297 +THR CG2 HG21 sing N N 298 +THR CG2 HG22 sing N N 299 +THR CG2 HG23 sing N N 300 +THR OXT HXT sing N N 301 +TYR N CA sing N N 302 +TYR N H sing N N 303 +TYR N H2 sing N N 304 +TYR CA C sing N N 305 +TYR CA CB sing N N 306 +TYR CA HA sing N N 307 +TYR C O doub N N 308 +TYR C OXT sing N N 309 +TYR CB CG sing N N 310 +TYR CB HB2 sing N N 311 +TYR CB HB3 sing N N 312 +TYR CG CD1 doub Y N 313 +TYR CG CD2 sing Y N 314 +TYR CD1 CE1 sing Y N 315 +TYR CD1 HD1 sing N N 316 +TYR CD2 CE2 doub Y N 317 +TYR CD2 HD2 sing N N 318 +TYR CE1 CZ doub Y N 319 +TYR CE1 HE1 sing N N 320 +TYR CE2 CZ sing Y N 321 +TYR CE2 HE2 sing N N 322 +TYR CZ OH sing N N 323 +TYR OH HH sing N N 324 +TYR OXT HXT sing N N 325 +VAL N CA sing N N 326 +VAL N H sing N N 327 +VAL N H2 sing N N 328 +VAL CA C sing N N 329 +VAL CA CB sing N N 330 +VAL CA HA sing N N 331 +VAL C O doub N N 332 +VAL C OXT sing N N 333 +VAL CB CG1 sing N N 334 +VAL CB CG2 sing N N 335 +VAL CB HB sing N N 336 +VAL CG1 HG11 sing N N 337 +VAL CG1 HG12 sing N N 338 +VAL CG1 HG13 sing N N 339 +VAL CG2 HG21 sing N N 340 +VAL CG2 HG22 sing N N 341 +VAL CG2 HG23 sing N N 342 +VAL OXT HXT sing N N 343 +# _pdbx_audit_support.funding_organization 'National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)' _pdbx_audit_support.country 'United States' diff --git a/tests/structure/data/5eil.mmtf b/tests/structure/data/5eil.mmtf index c3a8c47de..9973da4d0 100644 Binary files a/tests/structure/data/5eil.mmtf and b/tests/structure/data/5eil.mmtf differ diff --git a/tests/structure/data/5eil.pdb b/tests/structure/data/5eil.pdb index 6c3db36f3..d8263be6a 100644 --- a/tests/structure/data/5eil.pdb +++ b/tests/structure/data/5eil.pdb @@ -14,6 +14,7 @@ SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562 KEYWDS DESIGN, BPY, NON CANONICAL AMINOACID, DE NOVO PROTEIN EXPDTA X-RAY DIFFRACTION AUTHOR B.SANKARAN,P.H.ZWART,J.H.MILLS,J.H.PEREIRA,D.BAKER +REVDAT 5 15-NOV-23 5EIL 1 REMARK LINK ATOM REVDAT 4 25-DEC-19 5EIL 1 REMARK REVDAT 3 27-SEP-17 5EIL 1 REMARK REVDAT 2 18-JAN-17 5EIL 1 JRNL @@ -677,9 +678,9 @@ REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE -REMARK 500 C ILE A 8 HN2 BP5 A 9 1.05 -REMARK 500 C ILE C 8 HN2 BP5 C 9 1.05 -REMARK 500 C ILE B 8 HN2 BP5 B 9 1.05 +REMARK 500 C ILE A 8 H2 BP5 A 9 1.05 +REMARK 500 C ILE C 8 H2 BP5 C 9 1.05 +REMARK 500 C ILE B 8 H2 BP5 B 9 1.05 REMARK 500 OD2 ASP C 99 HH TYR C 108 1.49 REMARK 500 OD2 ASP A 99 HH TYR A 108 1.50 REMARK 500 OD2 ASP A 66 HH TYR A 75 1.59 @@ -819,17 +820,17 @@ HELIX 31 AD4 HIS C 114 LYS C 124 1 11 HELIX 32 AD5 THR C 137 HIS C 145 1 9 HELIX 33 AD6 ASN C 147 LYS C 156 1 10 LINK C ILE A 8 N BP5 A 9 1555 1555 1.33 -LINK N1 BP5 A 9 FE FE A 201 1555 1555 2.14 -LINK N2 BP5 A 9 FE FE A 201 1555 1555 2.04 -LINK C14 BP5 A 9 N ALA A 10 1555 1555 1.34 +LINK C BP5 A 9 N ALA A 10 1555 1555 1.34 LINK C ILE B 8 N BP5 B 9 1555 1555 1.33 -LINK N1 BP5 B 9 FE FE A 201 1555 1555 2.14 -LINK N2 BP5 B 9 FE FE A 201 1555 1555 2.02 -LINK C14 BP5 B 9 N ALA B 10 1555 1555 1.34 +LINK C BP5 B 9 N ALA B 10 1555 1555 1.34 LINK C ILE C 8 N BP5 C 9 1555 1555 1.33 -LINK N1 BP5 C 9 FE FE A 201 1555 1555 2.11 -LINK N2 BP5 C 9 FE FE A 201 1555 1555 2.04 -LINK C14 BP5 C 9 N ALA C 10 1555 1555 1.34 +LINK C BP5 C 9 N ALA C 10 1555 1555 1.34 +LINK N1 BP5 A 9 FE FE A 201 1555 1555 2.14 +LINK N2 BP5 A 9 FE FE A 201 1555 1555 2.04 +LINK FE FE A 201 N1 BP5 B 9 1555 1555 2.14 +LINK FE FE A 201 N2 BP5 B 9 1555 1555 2.02 +LINK FE FE A 201 N1 BP5 C 9 1555 1555 2.11 +LINK FE FE A 201 N2 BP5 C 9 1555 1555 2.04 SITE 1 AC1 3 BP5 A 9 BP5 B 9 BP5 C 9 CRYST1 63.107 63.940 64.831 90.00 116.87 90.00 P 1 21 1 6 ORIGX1 1.000000 0.000000 0.000000 0.00000 @@ -1080,26 +1081,26 @@ HETATM 160 N1 BP5 A 9 31.911 41.382 7.189 1.00 56.65 N ANISOU 160 N1 BP5 A 9 7853 6899 6774 -467 499 494 N HETATM 161 N2 BP5 A 9 29.915 39.423 7.925 1.00 53.16 N ANISOU 161 N2 BP5 A 9 6996 6659 6544 35 219 170 N -HETATM 162 C13 BP5 A 9 26.320 36.072 6.938 1.00 47.28 C -ANISOU 162 C13 BP5 A 9 5923 6458 5582 470 -209 -292 C -HETATM 163 C14 BP5 A 9 25.775 34.779 7.561 1.00 43.16 C -ANISOU 163 C14 BP5 A 9 5230 6040 5128 401 -226 -497 C -HETATM 164 O2 BP5 A 9 26.219 33.669 7.176 1.00 41.61 O -ANISOU 164 O2 BP5 A 9 5057 5844 4907 311 -90 -587 O +HETATM 162 CA BP5 A 9 26.320 36.072 6.938 1.00 47.28 C +ANISOU 162 CA BP5 A 9 5923 6458 5582 470 -209 -292 C +HETATM 163 C BP5 A 9 25.775 34.779 7.561 1.00 43.16 C +ANISOU 163 C BP5 A 9 5230 6040 5128 401 -226 -497 C +HETATM 164 O BP5 A 9 26.219 33.669 7.176 1.00 41.61 O +ANISOU 164 O BP5 A 9 5057 5844 4907 311 -90 -587 O HETATM 165 N BP5 A 9 25.176 36.869 6.473 1.00 48.33 N ANISOU 165 N BP5 A 9 6107 6668 5590 646 -416 -223 N -HETATM 166 H2 BP5 A 9 30.642 41.064 4.226 1.00 68.93 H +HETATM 166 H2 BP5 A 9 24.401 36.438 6.555 1.00 58.00 H HETATM 167 H8 BP5 A 9 27.540 37.919 5.552 1.00 62.63 H HETATM 168 H7 BP5 A 9 29.084 39.510 4.819 1.00 64.76 H HETATM 169 H5 BP5 A 9 33.706 43.437 5.388 1.00 70.79 H HETATM 170 H4 BP5 A 9 33.440 42.623 7.558 1.00 69.14 H -HETATM 171 H1 BP5 A 9 32.287 42.642 3.715 1.00 70.58 H -HETATM 172 H121 BP5 A 9 27.556 36.211 8.595 1.00 55.72 H -HETATM 173 H122 BP5 A 9 26.467 37.250 8.638 1.00 55.72 H -HETATM 174 H11 BP5 A 9 29.027 38.260 9.256 1.00 60.87 H -HETATM 175 H13 BP5 A 9 26.916 35.878 6.197 1.00 56.73 H -HETATM 176 HN1 BP5 A 9 25.085 37.618 6.886 1.00 58.00 H -HETATM 177 HN2 BP5 A 9 24.401 36.438 6.555 1.00 58.00 H +HETATM 171 H3 BP5 A 9 30.642 41.064 4.226 1.00 68.93 H +HETATM 172 H1 BP5 A 9 32.287 42.642 3.715 1.00 70.58 H +HETATM 173 H121 BP5 A 9 27.556 36.211 8.595 1.00 55.72 H +HETATM 174 H122 BP5 A 9 26.467 37.250 8.638 1.00 55.72 H +HETATM 175 H11 BP5 A 9 29.027 38.260 9.256 1.00 60.87 H +HETATM 176 HA BP5 A 9 26.916 35.878 6.197 1.00 56.73 H +HETATM 177 H BP5 A 9 25.085 37.618 6.886 1.00 58.00 H ATOM 178 N ALA A 10 24.828 34.912 8.504 1.00 41.16 N ANISOU 178 N ALA A 10 4819 5860 4959 432 -371 -582 N ATOM 179 CA ALA A 10 24.224 33.764 9.206 1.00 36.64 C @@ -4700,26 +4701,26 @@ HETATM 2581 N1 BP5 B 9 32.871 41.487 10.023 1.00 47.05 N ANISOU 2581 N1 BP5 B 9 5595 5502 6780 641 -288 175 N HETATM 2582 N2 BP5 B 9 32.661 38.858 8.904 1.00 40.99 N ANISOU 2582 N2 BP5 B 9 4695 5361 5518 610 -338 316 N -HETATM 2583 C13 BP5 B 9 34.464 34.412 7.726 1.00 35.65 C -ANISOU 2583 C13 BP5 B 9 3862 5162 4521 453 -439 125 C -HETATM 2584 C14 BP5 B 9 33.964 32.975 7.542 1.00 34.72 C -ANISOU 2584 C14 BP5 B 9 3732 5100 4360 459 -508 8 C -HETATM 2585 O2 BP5 B 9 33.972 32.188 8.523 1.00 34.36 O -ANISOU 2585 O2 BP5 B 9 3703 4954 4398 420 -566 -25 O +HETATM 2583 CA BP5 B 9 34.464 34.412 7.726 1.00 35.65 C +ANISOU 2583 CA BP5 B 9 3862 5162 4521 453 -439 125 C +HETATM 2584 C BP5 B 9 33.964 32.975 7.542 1.00 34.72 C +ANISOU 2584 C BP5 B 9 3732 5100 4360 459 -508 8 C +HETATM 2585 O BP5 B 9 33.972 32.188 8.523 1.00 34.36 O +ANISOU 2585 O BP5 B 9 3703 4954 4398 420 -566 -25 O HETATM 2586 N BP5 B 9 35.456 34.719 6.675 1.00 38.31 N ANISOU 2586 N BP5 B 9 4149 5561 4846 461 -318 188 N -HETATM 2587 H2 BP5 B 9 36.046 40.851 10.038 1.00 59.56 H +HETATM 2587 H2 BP5 B 9 35.637 34.016 6.160 1.00 45.97 H HETATM 2588 H8 BP5 B 9 35.526 36.627 8.368 1.00 47.84 H HETATM 2589 H7 BP5 B 9 35.856 38.757 9.249 1.00 51.22 H HETATM 2590 H5 BP5 B 9 34.167 44.220 11.245 1.00 63.03 H HETATM 2591 H4 BP5 B 9 32.135 43.232 10.669 1.00 60.00 H -HETATM 2592 H1 BP5 B 9 36.135 43.007 10.922 1.00 62.30 H -HETATM 2593 H121 BP5 B 9 33.006 35.408 6.667 1.00 42.97 H -HETATM 2594 H122 BP5 B 9 32.493 34.939 8.007 1.00 42.97 H -HETATM 2595 H11 BP5 B 9 31.598 37.358 8.184 1.00 46.25 H -HETATM 2596 H13 BP5 B 9 34.863 34.529 8.602 1.00 42.78 H -HETATM 2597 HN1 BP5 B 9 35.215 35.355 6.148 1.00 45.97 H -HETATM 2598 HN2 BP5 B 9 35.637 34.016 6.160 1.00 45.97 H +HETATM 2592 H3 BP5 B 9 36.046 40.851 10.038 1.00 59.56 H +HETATM 2593 H1 BP5 B 9 36.135 43.007 10.922 1.00 62.30 H +HETATM 2594 H121 BP5 B 9 33.006 35.408 6.667 1.00 42.97 H +HETATM 2595 H122 BP5 B 9 32.493 34.939 8.007 1.00 42.97 H +HETATM 2596 H11 BP5 B 9 31.598 37.358 8.184 1.00 46.25 H +HETATM 2597 HA BP5 B 9 34.863 34.529 8.602 1.00 42.78 H +HETATM 2598 H BP5 B 9 35.215 35.355 6.148 1.00 45.97 H ATOM 2599 N ALA B 10 33.526 32.628 6.322 1.00 35.95 N ANISOU 2599 N ALA B 10 3876 5400 4384 507 -517 -53 N ATOM 2600 CA ALA B 10 33.020 31.277 6.016 1.00 36.68 C @@ -8304,26 +8305,26 @@ HETATM 4988 N1 BP5 C 9 30.037 42.025 9.203 1.00 41.28 N ANISOU 4988 N1 BP5 C 9 4524 4847 6315 1499 330 -406 N HETATM 4989 N2 BP5 C 9 30.577 39.649 10.735 1.00 38.66 N ANISOU 4989 N2 BP5 C 9 4316 5057 5315 970 182 -658 N -HETATM 4990 C13 BP5 C 9 30.000 36.613 14.652 1.00 35.14 C -ANISOU 4990 C13 BP5 C 9 3703 5628 4020 270 319 -976 C -HETATM 4991 C14 BP5 C 9 30.100 35.116 14.959 1.00 33.77 C -ANISOU 4991 C14 BP5 C 9 3469 5682 3682 112 276 -741 C -HETATM 4992 O2 BP5 C 9 29.060 34.412 14.947 1.00 34.81 O -ANISOU 4992 O2 BP5 C 9 3429 5911 3885 117 300 -659 O +HETATM 4990 CA BP5 C 9 30.000 36.613 14.652 1.00 35.14 C +ANISOU 4990 CA BP5 C 9 3703 5628 4020 270 319 -976 C +HETATM 4991 C BP5 C 9 30.100 35.116 14.959 1.00 33.77 C +ANISOU 4991 C BP5 C 9 3469 5682 3682 112 276 -741 C +HETATM 4992 O BP5 C 9 29.060 34.412 14.947 1.00 34.81 O +ANISOU 4992 O BP5 C 9 3429 5911 3885 117 300 -659 O HETATM 4993 N BP5 C 9 30.577 37.348 15.779 1.00 35.91 N ANISOU 4993 N BP5 C 9 3895 5802 3949 156 402 -1228 N -HETATM 4994 H2 BP5 C 9 28.202 42.805 11.756 1.00 51.50 H +HETATM 4994 H2 BP5 C 9 30.736 36.826 16.483 1.00 43.10 H HETATM 4995 H8 BP5 C 9 29.244 39.027 14.099 1.00 45.77 H HETATM 4996 H7 BP5 C 9 28.704 40.997 12.969 1.00 47.54 H HETATM 4997 H5 BP5 C 9 28.765 44.904 8.351 1.00 52.02 H HETATM 4998 H4 BP5 C 9 30.184 43.212 7.599 1.00 50.55 H -HETATM 4999 H1 BP5 C 9 27.772 44.686 10.450 1.00 52.55 H -HETATM 5000 H121 BP5 C 9 30.696 36.159 12.762 1.00 42.13 H -HETATM 5001 H122 BP5 C 9 31.741 36.883 13.572 1.00 42.13 H -HETATM 5002 H11 BP5 C 9 31.448 37.891 10.962 1.00 44.59 H -HETATM 5003 H13 BP5 C 9 29.076 36.879 14.520 1.00 42.17 H -HETATM 5004 HN1 BP5 C 9 31.319 37.741 15.593 1.00 43.10 H -HETATM 5005 HN2 BP5 C 9 30.736 36.826 16.483 1.00 43.10 H +HETATM 4999 H3 BP5 C 9 28.202 42.805 11.756 1.00 51.50 H +HETATM 5000 H1 BP5 C 9 27.772 44.686 10.450 1.00 52.55 H +HETATM 5001 H121 BP5 C 9 30.696 36.159 12.762 1.00 42.13 H +HETATM 5002 H122 BP5 C 9 31.741 36.883 13.572 1.00 42.13 H +HETATM 5003 H11 BP5 C 9 31.448 37.891 10.962 1.00 44.59 H +HETATM 5004 HA BP5 C 9 29.076 36.879 14.520 1.00 42.17 H +HETATM 5005 H BP5 C 9 31.319 37.741 15.593 1.00 43.10 H ATOM 5006 N ALA C 10 31.321 34.629 15.238 1.00 32.43 N ANISOU 5006 N ALA C 10 3392 5573 3359 -29 219 -586 N ATOM 5007 CA ALA C 10 31.567 33.208 15.552 1.00 31.02 C @@ -11764,27 +11765,27 @@ CONECT 152 151 155 161 CONECT 153 154 157 169 CONECT 154 153 160 170 CONECT 155 152 156 160 -CONECT 156 155 157 166 -CONECT 157 153 156 171 -CONECT 158 149 162 172 173 -CONECT 159 149 161 174 +CONECT 156 155 157 171 +CONECT 157 153 156 172 +CONECT 158 149 162 173 174 +CONECT 159 149 161 175 CONECT 160 154 155 7225 CONECT 161 152 159 7225 -CONECT 162 158 163 165 175 +CONECT 162 158 163 165 176 CONECT 163 162 164 178 CONECT 164 163 -CONECT 165 132 162 176 177 -CONECT 166 156 +CONECT 165 132 162 166 177 +CONECT 166 165 CONECT 167 150 CONECT 168 151 CONECT 169 153 CONECT 170 154 -CONECT 171 157 -CONECT 172 158 +CONECT 171 156 +CONECT 172 157 CONECT 173 158 -CONECT 174 159 -CONECT 175 162 -CONECT 176 165 +CONECT 174 158 +CONECT 175 159 +CONECT 176 162 CONECT 177 165 CONECT 178 163 CONECT 2553 2586 @@ -11795,27 +11796,27 @@ CONECT 2573 2572 2576 2582 CONECT 2574 2575 2578 2590 CONECT 2575 2574 2581 2591 CONECT 2576 2573 2577 2581 -CONECT 2577 2576 2578 2587 -CONECT 2578 2574 2577 2592 -CONECT 2579 2570 2583 2593 2594 -CONECT 2580 2570 2582 2595 +CONECT 2577 2576 2578 2592 +CONECT 2578 2574 2577 2593 +CONECT 2579 2570 2583 2594 2595 +CONECT 2580 2570 2582 2596 CONECT 2581 2575 2576 7225 CONECT 2582 2573 2580 7225 -CONECT 2583 2579 2584 2586 2596 +CONECT 2583 2579 2584 2586 2597 CONECT 2584 2583 2585 2599 CONECT 2585 2584 -CONECT 2586 2553 2583 2597 2598 -CONECT 2587 2577 +CONECT 2586 2553 2583 2587 2598 +CONECT 2587 2586 CONECT 2588 2571 CONECT 2589 2572 CONECT 2590 2574 CONECT 2591 2575 -CONECT 2592 2578 -CONECT 2593 2579 +CONECT 2592 2577 +CONECT 2593 2578 CONECT 2594 2579 -CONECT 2595 2580 -CONECT 2596 2583 -CONECT 2597 2586 +CONECT 2595 2579 +CONECT 2596 2580 +CONECT 2597 2583 CONECT 2598 2586 CONECT 2599 2584 CONECT 4960 4993 @@ -11826,27 +11827,27 @@ CONECT 4980 4979 4983 4989 CONECT 4981 4982 4985 4997 CONECT 4982 4981 4988 4998 CONECT 4983 4980 4984 4988 -CONECT 4984 4983 4985 4994 -CONECT 4985 4981 4984 4999 -CONECT 4986 4977 4990 5000 5001 -CONECT 4987 4977 4989 5002 +CONECT 4984 4983 4985 4999 +CONECT 4985 4981 4984 5000 +CONECT 4986 4977 4990 5001 5002 +CONECT 4987 4977 4989 5003 CONECT 4988 4982 4983 7225 CONECT 4989 4980 4987 7225 -CONECT 4990 4986 4991 4993 5003 +CONECT 4990 4986 4991 4993 5004 CONECT 4991 4990 4992 5006 CONECT 4992 4991 -CONECT 4993 4960 4990 5004 5005 -CONECT 4994 4984 +CONECT 4993 4960 4990 4994 5005 +CONECT 4994 4993 CONECT 4995 4978 CONECT 4996 4979 CONECT 4997 4981 CONECT 4998 4982 -CONECT 4999 4985 -CONECT 5000 4986 +CONECT 4999 4984 +CONECT 5000 4985 CONECT 5001 4986 -CONECT 5002 4987 -CONECT 5003 4990 -CONECT 5004 4993 +CONECT 5002 4986 +CONECT 5003 4987 +CONECT 5004 4990 CONECT 5005 4993 CONECT 5006 4991 CONECT 7225 160 161 2581 2582 diff --git a/tests/structure/data/5h73.bcif b/tests/structure/data/5h73.bcif new file mode 100644 index 000000000..114195acc Binary files /dev/null and b/tests/structure/data/5h73.bcif differ diff --git a/tests/structure/data/5h73.cif b/tests/structure/data/5h73.cif index ba2559685..440f94460 100644 --- a/tests/structure/data/5h73.cif +++ b/tests/structure/data/5h73.cif @@ -3,14 +3,16 @@ data_5H73 _entry.id 5H73 # _audit_conform.dict_name mmcif_pdbx.dic -_audit_conform.dict_version 5.281 +_audit_conform.dict_version 5.380 _audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic # loop_ _database_2.database_id _database_2.database_code -PDB 5H73 -WWPDB D_1300002131 +_database_2.pdbx_database_accession +_database_2.pdbx_DOI +PDB 5H73 pdb_00005h73 10.2210/pdb5h73/pdb +WWPDB D_1300002131 ? ? # _pdbx_database_related.db_name PDB _pdbx_database_related.details 'We use the 4JTU to be the model.' @@ -28,6 +30,7 @@ _pdbx_database_status.process_site PDBJ _pdbx_database_status.status_code_cs ? _pdbx_database_status.methods_development_category ? _pdbx_database_status.pdb_format_compatible Y +_pdbx_database_status.status_code_nmr_data ? # loop_ _audit_author.name @@ -67,8 +70,9 @@ loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal -primary 'Huang, J.' 1 -primary 'Wu, D.' 2 +_citation_author.identifier_ORCID +primary 'Huang, J.' 1 ? +primary 'Wu, D.' 2 ? # _cell.angle_alpha 90.00 _cell.angle_alpha_esd ? @@ -1150,7 +1154,6 @@ _refine_ls_shell.pdbx_fsc_free ? # _struct.entry_id 5H73 _struct.title 'Crystal structure of human DHODH with 18F' -_struct.pdbx_descriptor 'Dihydroorotate dehydrogenase (quinone), mitochondrial (E.C.1.3.5.2)' _struct.pdbx_model_details ? _struct.pdbx_formula_weight ? _struct.pdbx_formula_weight_method ? @@ -5109,11 +5112,14 @@ _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 # -_pdbx_audit_revision_history.ordinal 1 -_pdbx_audit_revision_history.data_content_type 'Structure model' -_pdbx_audit_revision_history.major_revision 1 -_pdbx_audit_revision_history.minor_revision 0 -_pdbx_audit_revision_history.revision_date 2017-07-26 +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 2017-07-26 +2 'Structure model' 1 1 2023-11-08 # _pdbx_audit_revision_details.ordinal 1 _pdbx_audit_revision_details.revision_ordinal 1 @@ -5121,6 +5127,34 @@ _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' 'Data collection' +2 2 'Structure model' 'Database references' +3 2 'Structure model' 'Refinement description' +# +loop_ +_pdbx_audit_revision_category.ordinal +_pdbx_audit_revision_category.revision_ordinal +_pdbx_audit_revision_category.data_content_type +_pdbx_audit_revision_category.category +1 2 'Structure model' chem_comp_atom +2 2 'Structure model' chem_comp_bond +3 2 'Structure model' database_2 +4 2 'Structure model' pdbx_initial_refinement_model +# +loop_ +_pdbx_audit_revision_item.ordinal +_pdbx_audit_revision_item.revision_ordinal +_pdbx_audit_revision_item.data_content_type +_pdbx_audit_revision_item.item +1 2 'Structure model' '_database_2.pdbx_DOI' +2 2 'Structure model' '_database_2.pdbx_database_accession' # loop_ _software.citation_id @@ -5278,6 +5312,978 @@ _pdbx_unobs_or_zero_occ_residues.label_seq_id 27 1 Y 1 A ARG 396 ? A ARG 390 # loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_ordinal +7L7 C1 C N N 1 +7L7 C2 C N N 2 +7L7 C3 C N N 3 +7L7 N4 N N N 4 +7L7 O5 O N N 5 +7L7 O6 O N N 6 +7L7 C7 C N N 7 +7L7 C8 C N N 8 +7L7 N9 N N N 9 +7L7 C10 C N N 10 +7L7 C11 C N N 11 +7L7 S12 S N N 12 +7L7 C13 C Y N 13 +7L7 C14 C Y N 14 +7L7 C15 C Y N 15 +7L7 C16 C Y N 16 +7L7 C17 C Y N 17 +7L7 C18 C Y N 18 +7L7 F19 F N N 19 +7L7 O20 O N N 20 +7L7 H1 H N N 21 +7L7 H2 H N N 22 +7L7 H3 H N N 23 +7L7 H4 H N N 24 +7L7 H5 H N N 25 +7L7 H6 H N N 26 +7L7 H7 H N N 27 +7L7 H8 H N N 28 +7L7 H9 H N N 29 +ACT C C N N 30 +ACT O O N N 31 +ACT OXT O N N 32 +ACT CH3 C N N 33 +ACT H1 H N N 34 +ACT H2 H N N 35 +ACT H3 H N N 36 +ALA N N N N 37 +ALA CA C N S 38 +ALA C C N N 39 +ALA O O N N 40 +ALA CB C N N 41 +ALA OXT O N N 42 +ALA H H N N 43 +ALA H2 H N N 44 +ALA HA H N N 45 +ALA HB1 H N N 46 +ALA HB2 H N N 47 +ALA HB3 H N N 48 +ALA HXT H N N 49 +ARG N N N N 50 +ARG CA C N S 51 +ARG C C N N 52 +ARG O O N N 53 +ARG CB C N N 54 +ARG CG C N N 55 +ARG CD C N N 56 +ARG NE N N N 57 +ARG CZ C N N 58 +ARG NH1 N N N 59 +ARG NH2 N N N 60 +ARG OXT O N N 61 +ARG H H N N 62 +ARG H2 H N N 63 +ARG HA H N N 64 +ARG HB2 H N N 65 +ARG HB3 H N N 66 +ARG HG2 H N N 67 +ARG HG3 H N N 68 +ARG HD2 H N N 69 +ARG HD3 H N N 70 +ARG HE H N N 71 +ARG HH11 H N N 72 +ARG HH12 H N N 73 +ARG HH21 H N N 74 +ARG HH22 H N N 75 +ARG HXT H N N 76 +ASN N N N N 77 +ASN CA C N S 78 +ASN C C N N 79 +ASN O O N N 80 +ASN CB C N N 81 +ASN CG C N N 82 +ASN OD1 O N N 83 +ASN ND2 N N N 84 +ASN OXT O N N 85 +ASN H H N N 86 +ASN H2 H N N 87 +ASN HA H N N 88 +ASN HB2 H N N 89 +ASN HB3 H N N 90 +ASN HD21 H N N 91 +ASN HD22 H N N 92 +ASN HXT H N N 93 +ASP N N N N 94 +ASP CA C N S 95 +ASP C C N N 96 +ASP O O N N 97 +ASP CB C N N 98 +ASP CG C N N 99 +ASP OD1 O N N 100 +ASP OD2 O N N 101 +ASP OXT O N N 102 +ASP H H N N 103 +ASP H2 H N N 104 +ASP HA H N N 105 +ASP HB2 H N N 106 +ASP HB3 H N N 107 +ASP HD2 H N N 108 +ASP HXT H N N 109 +FMN N1 N N N 110 +FMN C2 C N N 111 +FMN O2 O N N 112 +FMN N3 N N N 113 +FMN C4 C N N 114 +FMN O4 O N N 115 +FMN C4A C N N 116 +FMN N5 N N N 117 +FMN C5A C Y N 118 +FMN C6 C Y N 119 +FMN C7 C Y N 120 +FMN C7M C N N 121 +FMN C8 C Y N 122 +FMN C8M C N N 123 +FMN C9 C Y N 124 +FMN C9A C Y N 125 +FMN N10 N N N 126 +FMN C10 C N N 127 +FMN "C1'" C N N 128 +FMN "C2'" C N S 129 +FMN "O2'" O N N 130 +FMN "C3'" C N S 131 +FMN "O3'" O N N 132 +FMN "C4'" C N R 133 +FMN "O4'" O N N 134 +FMN "C5'" C N N 135 +FMN "O5'" O N N 136 +FMN P P N N 137 +FMN O1P O N N 138 +FMN O2P O N N 139 +FMN O3P O N N 140 +FMN HN3 H N N 141 +FMN H6 H N N 142 +FMN HM71 H N N 143 +FMN HM72 H N N 144 +FMN HM73 H N N 145 +FMN HM81 H N N 146 +FMN HM82 H N N 147 +FMN HM83 H N N 148 +FMN H9 H N N 149 +FMN "H1'1" H N N 150 +FMN "H1'2" H N N 151 +FMN "H2'" H N N 152 +FMN "HO2'" H N N 153 +FMN "H3'" H N N 154 +FMN "HO3'" H N N 155 +FMN "H4'" H N N 156 +FMN "HO4'" H N N 157 +FMN "H5'1" H N N 158 +FMN "H5'2" H N N 159 +FMN HOP2 H N N 160 +FMN HOP3 H N N 161 +GLN N N N N 162 +GLN CA C N S 163 +GLN C C N N 164 +GLN O O N N 165 +GLN CB C N N 166 +GLN CG C N N 167 +GLN CD C N N 168 +GLN OE1 O N N 169 +GLN NE2 N N N 170 +GLN OXT O N N 171 +GLN H H N N 172 +GLN H2 H N N 173 +GLN HA H N N 174 +GLN HB2 H N N 175 +GLN HB3 H N N 176 +GLN HG2 H N N 177 +GLN HG3 H N N 178 +GLN HE21 H N N 179 +GLN HE22 H N N 180 +GLN HXT H N N 181 +GLU N N N N 182 +GLU CA C N S 183 +GLU C C N N 184 +GLU O O N N 185 +GLU CB C N N 186 +GLU CG C N N 187 +GLU CD C N N 188 +GLU OE1 O N N 189 +GLU OE2 O N N 190 +GLU OXT O N N 191 +GLU H H N N 192 +GLU H2 H N N 193 +GLU HA H N N 194 +GLU HB2 H N N 195 +GLU HB3 H N N 196 +GLU HG2 H N N 197 +GLU HG3 H N N 198 +GLU HE2 H N N 199 +GLU HXT H N N 200 +GLY N N N N 201 +GLY CA C N N 202 +GLY C C N N 203 +GLY O O N N 204 +GLY OXT O N N 205 +GLY H H N N 206 +GLY H2 H N N 207 +GLY HA2 H N N 208 +GLY HA3 H N N 209 +GLY HXT H N N 210 +HIS N N N N 211 +HIS CA C N S 212 +HIS C C N N 213 +HIS O O N N 214 +HIS CB C N N 215 +HIS CG C Y N 216 +HIS ND1 N Y N 217 +HIS CD2 C Y N 218 +HIS CE1 C Y N 219 +HIS NE2 N Y N 220 +HIS OXT O N N 221 +HIS H H N N 222 +HIS H2 H N N 223 +HIS HA H N N 224 +HIS HB2 H N N 225 +HIS HB3 H N N 226 +HIS HD1 H N N 227 +HIS HD2 H N N 228 +HIS HE1 H N N 229 +HIS HE2 H N N 230 +HIS HXT H N N 231 +HOH O O N N 232 +HOH H1 H N N 233 +HOH H2 H N N 234 +ILE N N N N 235 +ILE CA C N S 236 +ILE C C N N 237 +ILE O O N N 238 +ILE CB C N S 239 +ILE CG1 C N N 240 +ILE CG2 C N N 241 +ILE CD1 C N N 242 +ILE OXT O N N 243 +ILE H H N N 244 +ILE H2 H N N 245 +ILE HA H N N 246 +ILE HB H N N 247 +ILE HG12 H N N 248 +ILE HG13 H N N 249 +ILE HG21 H N N 250 +ILE HG22 H N N 251 +ILE HG23 H N N 252 +ILE HD11 H N N 253 +ILE HD12 H N N 254 +ILE HD13 H N N 255 +ILE HXT H N N 256 +LEU N N N N 257 +LEU CA C N S 258 +LEU C C N N 259 +LEU O O N N 260 +LEU CB C N N 261 +LEU CG C N N 262 +LEU CD1 C N N 263 +LEU CD2 C N N 264 +LEU OXT O N N 265 +LEU H H N N 266 +LEU H2 H N N 267 +LEU HA H N N 268 +LEU HB2 H N N 269 +LEU HB3 H N N 270 +LEU HG H N N 271 +LEU HD11 H N N 272 +LEU HD12 H N N 273 +LEU HD13 H N N 274 +LEU HD21 H N N 275 +LEU HD22 H N N 276 +LEU HD23 H N N 277 +LEU HXT H N N 278 +LYS N N N N 279 +LYS CA C N S 280 +LYS C C N N 281 +LYS O O N N 282 +LYS CB C N N 283 +LYS CG C N N 284 +LYS CD C N N 285 +LYS CE C N N 286 +LYS NZ N N N 287 +LYS OXT O N N 288 +LYS H H N N 289 +LYS H2 H N N 290 +LYS HA H N N 291 +LYS HB2 H N N 292 +LYS HB3 H N N 293 +LYS HG2 H N N 294 +LYS HG3 H N N 295 +LYS HD2 H N N 296 +LYS HD3 H N N 297 +LYS HE2 H N N 298 +LYS HE3 H N N 299 +LYS HZ1 H N N 300 +LYS HZ2 H N N 301 +LYS HZ3 H N N 302 +LYS HXT H N N 303 +MET N N N N 304 +MET CA C N S 305 +MET C C N N 306 +MET O O N N 307 +MET CB C N N 308 +MET CG C N N 309 +MET SD S N N 310 +MET CE C N N 311 +MET OXT O N N 312 +MET H H N N 313 +MET H2 H N N 314 +MET HA H N N 315 +MET HB2 H N N 316 +MET HB3 H N N 317 +MET HG2 H N N 318 +MET HG3 H N N 319 +MET HE1 H N N 320 +MET HE2 H N N 321 +MET HE3 H N N 322 +MET HXT H N N 323 +ORO N1 N Y N 324 +ORO C2 C Y N 325 +ORO O2 O N N 326 +ORO N3 N Y N 327 +ORO C4 C Y N 328 +ORO O4 O N N 329 +ORO C5 C Y N 330 +ORO C6 C Y N 331 +ORO C7 C N N 332 +ORO O71 O N N 333 +ORO O72 O N N 334 +ORO HN1 H N N 335 +ORO HN3 H N N 336 +ORO H5 H N N 337 +ORO HO7 H N N 338 +PHE N N N N 339 +PHE CA C N S 340 +PHE C C N N 341 +PHE O O N N 342 +PHE CB C N N 343 +PHE CG C Y N 344 +PHE CD1 C Y N 345 +PHE CD2 C Y N 346 +PHE CE1 C Y N 347 +PHE CE2 C Y N 348 +PHE CZ C Y N 349 +PHE OXT O N N 350 +PHE H H N N 351 +PHE H2 H N N 352 +PHE HA H N N 353 +PHE HB2 H N N 354 +PHE HB3 H N N 355 +PHE HD1 H N N 356 +PHE HD2 H N N 357 +PHE HE1 H N N 358 +PHE HE2 H N N 359 +PHE HZ H N N 360 +PHE HXT H N N 361 +PRO N N N N 362 +PRO CA C N S 363 +PRO C C N N 364 +PRO O O N N 365 +PRO CB C N N 366 +PRO CG C N N 367 +PRO CD C N N 368 +PRO OXT O N N 369 +PRO H H N N 370 +PRO HA H N N 371 +PRO HB2 H N N 372 +PRO HB3 H N N 373 +PRO HG2 H N N 374 +PRO HG3 H N N 375 +PRO HD2 H N N 376 +PRO HD3 H N N 377 +PRO HXT H N N 378 +SER N N N N 379 +SER CA C N S 380 +SER C C N N 381 +SER O O N N 382 +SER CB C N N 383 +SER OG O N N 384 +SER OXT O N N 385 +SER H H N N 386 +SER H2 H N N 387 +SER HA H N N 388 +SER HB2 H N N 389 +SER HB3 H N N 390 +SER HG H N N 391 +SER HXT H N N 392 +SO4 S S N N 393 +SO4 O1 O N N 394 +SO4 O2 O N N 395 +SO4 O3 O N N 396 +SO4 O4 O N N 397 +THR N N N N 398 +THR CA C N S 399 +THR C C N N 400 +THR O O N N 401 +THR CB C N R 402 +THR OG1 O N N 403 +THR CG2 C N N 404 +THR OXT O N N 405 +THR H H N N 406 +THR H2 H N N 407 +THR HA H N N 408 +THR HB H N N 409 +THR HG1 H N N 410 +THR HG21 H N N 411 +THR HG22 H N N 412 +THR HG23 H N N 413 +THR HXT H N N 414 +TRP N N N N 415 +TRP CA C N S 416 +TRP C C N N 417 +TRP O O N N 418 +TRP CB C N N 419 +TRP CG C Y N 420 +TRP CD1 C Y N 421 +TRP CD2 C Y N 422 +TRP NE1 N Y N 423 +TRP CE2 C Y N 424 +TRP CE3 C Y N 425 +TRP CZ2 C Y N 426 +TRP CZ3 C Y N 427 +TRP CH2 C Y N 428 +TRP OXT O N N 429 +TRP H H N N 430 +TRP H2 H N N 431 +TRP HA H N N 432 +TRP HB2 H N N 433 +TRP HB3 H N N 434 +TRP HD1 H N N 435 +TRP HE1 H N N 436 +TRP HE3 H N N 437 +TRP HZ2 H N N 438 +TRP HZ3 H N N 439 +TRP HH2 H N N 440 +TRP HXT H N N 441 +TYR N N N N 442 +TYR CA C N S 443 +TYR C C N N 444 +TYR O O N N 445 +TYR CB C N N 446 +TYR CG C Y N 447 +TYR CD1 C Y N 448 +TYR CD2 C Y N 449 +TYR CE1 C Y N 450 +TYR CE2 C Y N 451 +TYR CZ C Y N 452 +TYR OH O N N 453 +TYR OXT O N N 454 +TYR H H N N 455 +TYR H2 H N N 456 +TYR HA H N N 457 +TYR HB2 H N N 458 +TYR HB3 H N N 459 +TYR HD1 H N N 460 +TYR HD2 H N N 461 +TYR HE1 H N N 462 +TYR HE2 H N N 463 +TYR HH H N N 464 +TYR HXT H N N 465 +VAL N N N N 466 +VAL CA C N S 467 +VAL C C N N 468 +VAL O O N N 469 +VAL CB C N N 470 +VAL CG1 C N N 471 +VAL CG2 C N N 472 +VAL OXT O N N 473 +VAL H H N N 474 +VAL H2 H N N 475 +VAL HA H N N 476 +VAL HB H N N 477 +VAL HG11 H N N 478 +VAL HG12 H N N 479 +VAL HG13 H N N 480 +VAL HG21 H N N 481 +VAL HG22 H N N 482 +VAL HG23 H N N 483 +VAL HXT H N N 484 +# +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +7L7 C15 C14 doub Y N 1 +7L7 C15 C16 sing Y N 2 +7L7 C14 C13 sing Y N 3 +7L7 C16 C17 doub Y N 4 +7L7 O20 C10 doub N N 5 +7L7 C13 N9 sing N N 6 +7L7 C13 C18 doub Y N 7 +7L7 C10 N9 sing N N 8 +7L7 C10 C11 sing N N 9 +7L7 C17 C18 sing Y N 10 +7L7 N9 C8 sing N N 11 +7L7 C18 F19 sing N N 12 +7L7 C11 S12 sing N N 13 +7L7 N4 C3 trip N N 14 +7L7 C8 S12 sing N N 15 +7L7 C8 C1 doub N Z 16 +7L7 C3 C1 sing N N 17 +7L7 C1 C2 sing N N 18 +7L7 C2 O5 doub N N 19 +7L7 C2 O6 sing N N 20 +7L7 O6 C7 sing N N 21 +7L7 C7 H1 sing N N 22 +7L7 C7 H2 sing N N 23 +7L7 C7 H3 sing N N 24 +7L7 C11 H4 sing N N 25 +7L7 C11 H5 sing N N 26 +7L7 C14 H6 sing N N 27 +7L7 C15 H7 sing N N 28 +7L7 C16 H8 sing N N 29 +7L7 C17 H9 sing N N 30 +ACT C O doub N N 31 +ACT C OXT sing N N 32 +ACT C CH3 sing N N 33 +ACT CH3 H1 sing N N 34 +ACT CH3 H2 sing N N 35 +ACT CH3 H3 sing N N 36 +ALA N CA sing N N 37 +ALA N H sing N N 38 +ALA N H2 sing N N 39 +ALA CA C sing N N 40 +ALA CA CB sing N N 41 +ALA CA HA sing N N 42 +ALA C O doub N N 43 +ALA C OXT sing N N 44 +ALA CB HB1 sing N N 45 +ALA CB HB2 sing N N 46 +ALA CB HB3 sing N N 47 +ALA OXT HXT sing N N 48 +ARG N CA sing N N 49 +ARG N H sing N N 50 +ARG N H2 sing N N 51 +ARG CA C sing N N 52 +ARG CA CB sing N N 53 +ARG CA HA sing N N 54 +ARG C O doub N N 55 +ARG C OXT sing N N 56 +ARG CB CG sing N N 57 +ARG CB HB2 sing N N 58 +ARG CB HB3 sing N N 59 +ARG CG CD sing N N 60 +ARG CG HG2 sing N N 61 +ARG CG HG3 sing N N 62 +ARG CD NE sing N N 63 +ARG CD HD2 sing N N 64 +ARG CD HD3 sing N N 65 +ARG NE CZ sing N N 66 +ARG NE HE sing N N 67 +ARG CZ NH1 sing N N 68 +ARG CZ NH2 doub N N 69 +ARG NH1 HH11 sing N N 70 +ARG NH1 HH12 sing N N 71 +ARG NH2 HH21 sing N N 72 +ARG NH2 HH22 sing N N 73 +ARG OXT HXT sing N N 74 +ASN N CA sing N N 75 +ASN N H sing N N 76 +ASN N H2 sing N N 77 +ASN CA C sing N N 78 +ASN CA CB sing N N 79 +ASN CA HA sing N N 80 +ASN C O doub N N 81 +ASN C OXT sing N N 82 +ASN CB CG sing N N 83 +ASN CB HB2 sing N N 84 +ASN CB HB3 sing N N 85 +ASN CG OD1 doub N N 86 +ASN CG ND2 sing N N 87 +ASN ND2 HD21 sing N N 88 +ASN ND2 HD22 sing N N 89 +ASN OXT HXT sing N N 90 +ASP N CA sing N N 91 +ASP N H sing N N 92 +ASP N H2 sing N N 93 +ASP CA C sing N N 94 +ASP CA CB sing N N 95 +ASP CA HA sing N N 96 +ASP C O doub N N 97 +ASP C OXT sing N N 98 +ASP CB CG sing N N 99 +ASP CB HB2 sing N N 100 +ASP CB HB3 sing N N 101 +ASP CG OD1 doub N N 102 +ASP CG OD2 sing N N 103 +ASP OD2 HD2 sing N N 104 +ASP OXT HXT sing N N 105 +FMN N1 C2 sing N N 106 +FMN N1 C10 doub N N 107 +FMN C2 O2 doub N N 108 +FMN C2 N3 sing N N 109 +FMN N3 C4 sing N N 110 +FMN N3 HN3 sing N N 111 +FMN C4 O4 doub N N 112 +FMN C4 C4A sing N N 113 +FMN C4A N5 doub N N 114 +FMN C4A C10 sing N N 115 +FMN N5 C5A sing N N 116 +FMN C5A C6 doub Y N 117 +FMN C5A C9A sing Y N 118 +FMN C6 C7 sing Y N 119 +FMN C6 H6 sing N N 120 +FMN C7 C7M sing N N 121 +FMN C7 C8 doub Y N 122 +FMN C7M HM71 sing N N 123 +FMN C7M HM72 sing N N 124 +FMN C7M HM73 sing N N 125 +FMN C8 C8M sing N N 126 +FMN C8 C9 sing Y N 127 +FMN C8M HM81 sing N N 128 +FMN C8M HM82 sing N N 129 +FMN C8M HM83 sing N N 130 +FMN C9 C9A doub Y N 131 +FMN C9 H9 sing N N 132 +FMN C9A N10 sing N N 133 +FMN N10 C10 sing N N 134 +FMN N10 "C1'" sing N N 135 +FMN "C1'" "C2'" sing N N 136 +FMN "C1'" "H1'1" sing N N 137 +FMN "C1'" "H1'2" sing N N 138 +FMN "C2'" "O2'" sing N N 139 +FMN "C2'" "C3'" sing N N 140 +FMN "C2'" "H2'" sing N N 141 +FMN "O2'" "HO2'" sing N N 142 +FMN "C3'" "O3'" sing N N 143 +FMN "C3'" "C4'" sing N N 144 +FMN "C3'" "H3'" sing N N 145 +FMN "O3'" "HO3'" sing N N 146 +FMN "C4'" "O4'" sing N N 147 +FMN "C4'" "C5'" sing N N 148 +FMN "C4'" "H4'" sing N N 149 +FMN "O4'" "HO4'" sing N N 150 +FMN "C5'" "O5'" sing N N 151 +FMN "C5'" "H5'1" sing N N 152 +FMN "C5'" "H5'2" sing N N 153 +FMN "O5'" P sing N N 154 +FMN P O1P doub N N 155 +FMN P O2P sing N N 156 +FMN P O3P sing N N 157 +FMN O2P HOP2 sing N N 158 +FMN O3P HOP3 sing N N 159 +GLN N CA sing N N 160 +GLN N H sing N N 161 +GLN N H2 sing N N 162 +GLN CA C sing N N 163 +GLN CA CB sing N N 164 +GLN CA HA sing N N 165 +GLN C O doub N N 166 +GLN C OXT sing N N 167 +GLN CB CG sing N N 168 +GLN CB HB2 sing N N 169 +GLN CB HB3 sing N N 170 +GLN CG CD sing N N 171 +GLN CG HG2 sing N N 172 +GLN CG HG3 sing N N 173 +GLN CD OE1 doub N N 174 +GLN CD NE2 sing N N 175 +GLN NE2 HE21 sing N N 176 +GLN NE2 HE22 sing N N 177 +GLN OXT HXT sing N N 178 +GLU N CA sing N N 179 +GLU N H sing N N 180 +GLU N H2 sing N N 181 +GLU CA C sing N N 182 +GLU CA CB sing N N 183 +GLU CA HA sing N N 184 +GLU C O doub N N 185 +GLU C OXT sing N N 186 +GLU CB CG sing N N 187 +GLU CB HB2 sing N N 188 +GLU CB HB3 sing N N 189 +GLU CG CD sing N N 190 +GLU CG HG2 sing N N 191 +GLU CG HG3 sing N N 192 +GLU CD OE1 doub N N 193 +GLU CD OE2 sing N N 194 +GLU OE2 HE2 sing N N 195 +GLU OXT HXT sing N N 196 +GLY N CA sing N N 197 +GLY N H sing N N 198 +GLY N H2 sing N N 199 +GLY CA C sing N N 200 +GLY CA HA2 sing N N 201 +GLY CA HA3 sing N N 202 +GLY C O doub N N 203 +GLY C OXT sing N N 204 +GLY OXT HXT sing N N 205 +HIS N CA sing N N 206 +HIS N H sing N N 207 +HIS N H2 sing N N 208 +HIS CA C sing N N 209 +HIS CA CB sing N N 210 +HIS CA HA sing N N 211 +HIS C O doub N N 212 +HIS C OXT sing N N 213 +HIS CB CG sing N N 214 +HIS CB HB2 sing N N 215 +HIS CB HB3 sing N N 216 +HIS CG ND1 sing Y N 217 +HIS CG CD2 doub Y N 218 +HIS ND1 CE1 doub Y N 219 +HIS ND1 HD1 sing N N 220 +HIS CD2 NE2 sing Y N 221 +HIS CD2 HD2 sing N N 222 +HIS CE1 NE2 sing Y N 223 +HIS CE1 HE1 sing N N 224 +HIS NE2 HE2 sing N N 225 +HIS OXT HXT sing N N 226 +HOH O H1 sing N N 227 +HOH O H2 sing N N 228 +ILE N CA sing N N 229 +ILE N H sing N N 230 +ILE N H2 sing N N 231 +ILE CA C sing N N 232 +ILE CA CB sing N N 233 +ILE CA HA sing N N 234 +ILE C O doub N N 235 +ILE C OXT sing N N 236 +ILE CB CG1 sing N N 237 +ILE CB CG2 sing N N 238 +ILE CB HB sing N N 239 +ILE CG1 CD1 sing N N 240 +ILE CG1 HG12 sing N N 241 +ILE CG1 HG13 sing N N 242 +ILE CG2 HG21 sing N N 243 +ILE CG2 HG22 sing N N 244 +ILE CG2 HG23 sing N N 245 +ILE CD1 HD11 sing N N 246 +ILE CD1 HD12 sing N N 247 +ILE CD1 HD13 sing N N 248 +ILE OXT HXT sing N N 249 +LEU N CA sing N N 250 +LEU N H sing N N 251 +LEU N H2 sing N N 252 +LEU CA C sing N N 253 +LEU CA CB sing N N 254 +LEU CA HA sing N N 255 +LEU C O doub N N 256 +LEU C OXT sing N N 257 +LEU CB CG sing N N 258 +LEU CB HB2 sing N N 259 +LEU CB HB3 sing N N 260 +LEU CG CD1 sing N N 261 +LEU CG CD2 sing N N 262 +LEU CG HG sing N N 263 +LEU CD1 HD11 sing N N 264 +LEU CD1 HD12 sing N N 265 +LEU CD1 HD13 sing N N 266 +LEU CD2 HD21 sing N N 267 +LEU CD2 HD22 sing N N 268 +LEU CD2 HD23 sing N N 269 +LEU OXT HXT sing N N 270 +LYS N CA sing N N 271 +LYS N H sing N N 272 +LYS N H2 sing N N 273 +LYS CA C sing N N 274 +LYS CA CB sing N N 275 +LYS CA HA sing N N 276 +LYS C O doub N N 277 +LYS C OXT sing N N 278 +LYS CB CG sing N N 279 +LYS CB HB2 sing N N 280 +LYS CB HB3 sing N N 281 +LYS CG CD sing N N 282 +LYS CG HG2 sing N N 283 +LYS CG HG3 sing N N 284 +LYS CD CE sing N N 285 +LYS CD HD2 sing N N 286 +LYS CD HD3 sing N N 287 +LYS CE NZ sing N N 288 +LYS CE HE2 sing N N 289 +LYS CE HE3 sing N N 290 +LYS NZ HZ1 sing N N 291 +LYS NZ HZ2 sing N N 292 +LYS NZ HZ3 sing N N 293 +LYS OXT HXT sing N N 294 +MET N CA sing N N 295 +MET N H sing N N 296 +MET N H2 sing N N 297 +MET CA C sing N N 298 +MET CA CB sing N N 299 +MET CA HA sing N N 300 +MET C O doub N N 301 +MET C OXT sing N N 302 +MET CB CG sing N N 303 +MET CB HB2 sing N N 304 +MET CB HB3 sing N N 305 +MET CG SD sing N N 306 +MET CG HG2 sing N N 307 +MET CG HG3 sing N N 308 +MET SD CE sing N N 309 +MET CE HE1 sing N N 310 +MET CE HE2 sing N N 311 +MET CE HE3 sing N N 312 +MET OXT HXT sing N N 313 +ORO N1 C2 sing Y N 314 +ORO N1 C6 sing Y N 315 +ORO N1 HN1 sing N N 316 +ORO C2 O2 doub N N 317 +ORO C2 N3 sing Y N 318 +ORO N3 C4 sing Y N 319 +ORO N3 HN3 sing N N 320 +ORO C4 O4 doub N N 321 +ORO C4 C5 sing Y N 322 +ORO C5 C6 doub Y N 323 +ORO C5 H5 sing N N 324 +ORO C6 C7 sing N N 325 +ORO C7 O71 doub N N 326 +ORO C7 O72 sing N N 327 +ORO O72 HO7 sing N N 328 +PHE N CA sing N N 329 +PHE N H sing N N 330 +PHE N H2 sing N N 331 +PHE CA C sing N N 332 +PHE CA CB sing N N 333 +PHE CA HA sing N N 334 +PHE C O doub N N 335 +PHE C OXT sing N N 336 +PHE CB CG sing N N 337 +PHE CB HB2 sing N N 338 +PHE CB HB3 sing N N 339 +PHE CG CD1 doub Y N 340 +PHE CG CD2 sing Y N 341 +PHE CD1 CE1 sing Y N 342 +PHE CD1 HD1 sing N N 343 +PHE CD2 CE2 doub Y N 344 +PHE CD2 HD2 sing N N 345 +PHE CE1 CZ doub Y N 346 +PHE CE1 HE1 sing N N 347 +PHE CE2 CZ sing Y N 348 +PHE CE2 HE2 sing N N 349 +PHE CZ HZ sing N N 350 +PHE OXT HXT sing N N 351 +PRO N CA sing N N 352 +PRO N CD sing N N 353 +PRO N H sing N N 354 +PRO CA C sing N N 355 +PRO CA CB sing N N 356 +PRO CA HA sing N N 357 +PRO C O doub N N 358 +PRO C OXT sing N N 359 +PRO CB CG sing N N 360 +PRO CB HB2 sing N N 361 +PRO CB HB3 sing N N 362 +PRO CG CD sing N N 363 +PRO CG HG2 sing N N 364 +PRO CG HG3 sing N N 365 +PRO CD HD2 sing N N 366 +PRO CD HD3 sing N N 367 +PRO OXT HXT sing N N 368 +SER N CA sing N N 369 +SER N H sing N N 370 +SER N H2 sing N N 371 +SER CA C sing N N 372 +SER CA CB sing N N 373 +SER CA HA sing N N 374 +SER C O doub N N 375 +SER C OXT sing N N 376 +SER CB OG sing N N 377 +SER CB HB2 sing N N 378 +SER CB HB3 sing N N 379 +SER OG HG sing N N 380 +SER OXT HXT sing N N 381 +SO4 S O1 doub N N 382 +SO4 S O2 doub N N 383 +SO4 S O3 sing N N 384 +SO4 S O4 sing N N 385 +THR N CA sing N N 386 +THR N H sing N N 387 +THR N H2 sing N N 388 +THR CA C sing N N 389 +THR CA CB sing N N 390 +THR CA HA sing N N 391 +THR C O doub N N 392 +THR C OXT sing N N 393 +THR CB OG1 sing N N 394 +THR CB CG2 sing N N 395 +THR CB HB sing N N 396 +THR OG1 HG1 sing N N 397 +THR CG2 HG21 sing N N 398 +THR CG2 HG22 sing N N 399 +THR CG2 HG23 sing N N 400 +THR OXT HXT sing N N 401 +TRP N CA sing N N 402 +TRP N H sing N N 403 +TRP N H2 sing N N 404 +TRP CA C sing N N 405 +TRP CA CB sing N N 406 +TRP CA HA sing N N 407 +TRP C O doub N N 408 +TRP C OXT sing N N 409 +TRP CB CG sing N N 410 +TRP CB HB2 sing N N 411 +TRP CB HB3 sing N N 412 +TRP CG CD1 doub Y N 413 +TRP CG CD2 sing Y N 414 +TRP CD1 NE1 sing Y N 415 +TRP CD1 HD1 sing N N 416 +TRP CD2 CE2 doub Y N 417 +TRP CD2 CE3 sing Y N 418 +TRP NE1 CE2 sing Y N 419 +TRP NE1 HE1 sing N N 420 +TRP CE2 CZ2 sing Y N 421 +TRP CE3 CZ3 doub Y N 422 +TRP CE3 HE3 sing N N 423 +TRP CZ2 CH2 doub Y N 424 +TRP CZ2 HZ2 sing N N 425 +TRP CZ3 CH2 sing Y N 426 +TRP CZ3 HZ3 sing N N 427 +TRP CH2 HH2 sing N N 428 +TRP OXT HXT sing N N 429 +TYR N CA sing N N 430 +TYR N H sing N N 431 +TYR N H2 sing N N 432 +TYR CA C sing N N 433 +TYR CA CB sing N N 434 +TYR CA HA sing N N 435 +TYR C O doub N N 436 +TYR C OXT sing N N 437 +TYR CB CG sing N N 438 +TYR CB HB2 sing N N 439 +TYR CB HB3 sing N N 440 +TYR CG CD1 doub Y N 441 +TYR CG CD2 sing Y N 442 +TYR CD1 CE1 sing Y N 443 +TYR CD1 HD1 sing N N 444 +TYR CD2 CE2 doub Y N 445 +TYR CD2 HD2 sing N N 446 +TYR CE1 CZ doub Y N 447 +TYR CE1 HE1 sing N N 448 +TYR CE2 CZ sing Y N 449 +TYR CE2 HE2 sing N N 450 +TYR CZ OH sing N N 451 +TYR OH HH sing N N 452 +TYR OXT HXT sing N N 453 +VAL N CA sing N N 454 +VAL N H sing N N 455 +VAL N H2 sing N N 456 +VAL CA C sing N N 457 +VAL CA CB sing N N 458 +VAL CA HA sing N N 459 +VAL C O doub N N 460 +VAL C OXT sing N N 461 +VAL CB CG1 sing N N 462 +VAL CB CG2 sing N N 463 +VAL CB HB sing N N 464 +VAL CG1 HG11 sing N N 465 +VAL CG1 HG12 sing N N 466 +VAL CG1 HG13 sing N N 467 +VAL CG2 HG21 sing N N 468 +VAL CG2 HG22 sing N N 469 +VAL CG2 HG23 sing N N 470 +VAL OXT HXT sing N N 471 +# +loop_ _pdbx_entity_nonpoly.entity_id _pdbx_entity_nonpoly.name _pdbx_entity_nonpoly.comp_id @@ -5288,3 +6294,10 @@ _pdbx_entity_nonpoly.comp_id 6 'ACETATE ION' ACT 7 water HOH # +_pdbx_initial_refinement_model.id 1 +_pdbx_initial_refinement_model.entity_id_list ? +_pdbx_initial_refinement_model.type 'experimental model' +_pdbx_initial_refinement_model.source_name PDB +_pdbx_initial_refinement_model.accession_code 4JTU +_pdbx_initial_refinement_model.details ? +# diff --git a/tests/structure/data/5h73.pdb b/tests/structure/data/5h73.pdb index 4cdc866e2..8d90a9ba1 100644 --- a/tests/structure/data/5h73.pdb +++ b/tests/structure/data/5h73.pdb @@ -18,6 +18,7 @@ SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21 KEYWDS DIHYDROOROTATE DEHYDROGENASE, OXIDOREDUCTASE-INHIBITOR COMPLEX EXPDTA X-RAY DIFFRACTION AUTHOR J.HUANG,D.WU +REVDAT 2 08-NOV-23 5H73 1 REMARK REVDAT 1 26-JUL-17 5H73 0 JRNL AUTH J.HUANG,D.WU JRNL TITL CRYSTAL STRUCTURE OF HUMAN DHODH WITH 18F AT 1.58 ANGSTROMS @@ -29,7 +30,8 @@ REMARK 2 RESOLUTION. 1.58 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.7.0032 -REMARK 3 AUTHORS : MURSHUDOV,VAGIN,DODSON +REMARK 3 AUTHORS : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER, +REMARK 3 : NICHOLLS,WINN,LONG,VAGIN REMARK 3 REMARK 3 REFINEMENT TARGET : NULL REMARK 3 @@ -3667,5 +3669,5 @@ CONECT 2859 2860 2861 2862 CONECT 2860 2859 CONECT 2861 2859 CONECT 2862 2859 -MASTER 406 0 9 20 14 0 22 6 3006 1 88 30 +MASTER 407 0 9 20 14 0 22 6 3006 1 88 30 END diff --git a/tests/structure/data/5ugo.bcif b/tests/structure/data/5ugo.bcif new file mode 100644 index 000000000..d6eca5ac1 Binary files /dev/null and b/tests/structure/data/5ugo.bcif differ diff --git a/tests/structure/data/5zng.bcif b/tests/structure/data/5zng.bcif new file mode 100644 index 000000000..da071379d Binary files /dev/null and b/tests/structure/data/5zng.bcif differ diff --git a/tests/structure/data/5zng.cif b/tests/structure/data/5zng.cif index b1ac5c53a..f247232d4 100644 --- a/tests/structure/data/5zng.cif +++ b/tests/structure/data/5zng.cif @@ -3,14 +3,16 @@ data_5ZNG _entry.id 5ZNG # _audit_conform.dict_name mmcif_pdbx.dic -_audit_conform.dict_version 5.299 +_audit_conform.dict_version 5.380 _audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic # loop_ _database_2.database_id _database_2.database_code -PDB 5ZNG -WWPDB D_1300007392 +_database_2.pdbx_database_accession +_database_2.pdbx_DOI +PDB 5ZNG pdb_00005zng 10.2210/pdb5zng/pdb +WWPDB D_1300007392 ? ? # _pdbx_database_status.status_code REL _pdbx_database_status.status_code_sf REL @@ -23,6 +25,7 @@ _pdbx_database_status.process_site PDBJ _pdbx_database_status.status_code_cs ? _pdbx_database_status.methods_development_category ? _pdbx_database_status.pdb_format_compatible Y +_pdbx_database_status.status_code_nmr_data ? # loop_ _audit_author.name @@ -923,7 +926,6 @@ _struct.entry_id 5ZNG _struct.title ;The crystal complex of immune receptor RGA5A_S of Pia from rice (Oryzae sativa) with rice blast (Magnaporthe oryzae) effector protein AVR1-CO39 ; -_struct.pdbx_descriptor 'NBS-LRR type protein, AVR1-CO39' _struct.pdbx_model_details ? _struct.pdbx_formula_weight ? _struct.pdbx_formula_weight_method ? @@ -1007,6 +1009,7 @@ _struct_conn.pdbx_ptnr3_PDB_ins_code ? _struct_conn.details ? _struct_conn.pdbx_dist_value 2.038 _struct_conn.pdbx_value_order ? +_struct_conn.pdbx_role ? # _struct_conn_type.id disulf _struct_conn_type.criteria ? @@ -3664,48 +3667,31 @@ D 3 HOH 16 116 16 HOH HOH C . D 3 HOH 17 117 18 HOH HOH C . # _pdbx_struct_assembly.id 1 -_pdbx_struct_assembly.details author_and_software_defined_assembly -_pdbx_struct_assembly.method_details PISA +_pdbx_struct_assembly.details author_defined_assembly +_pdbx_struct_assembly.method_details ? _pdbx_struct_assembly.oligomeric_details dimeric _pdbx_struct_assembly.oligomeric_count 2 # -loop_ -_pdbx_struct_assembly_gen.assembly_id -_pdbx_struct_assembly_gen.oper_expression -_pdbx_struct_assembly_gen.asym_id_list -1 1 A,C -1 2 B,D +_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 # -loop_ -_pdbx_struct_assembly_prop.biol_id -_pdbx_struct_assembly_prop.type -_pdbx_struct_assembly_prop.value -_pdbx_struct_assembly_prop.details -1 'ABSA (A^2)' 1100 ? -1 MORE -7 ? -1 'SSA (A^2)' 7730 ? -# -loop_ -_pdbx_struct_oper_list.id -_pdbx_struct_oper_list.type -_pdbx_struct_oper_list.name -_pdbx_struct_oper_list.symmetry_operation -_pdbx_struct_oper_list.matrix[1][1] -_pdbx_struct_oper_list.matrix[1][2] -_pdbx_struct_oper_list.matrix[1][3] -_pdbx_struct_oper_list.vector[1] -_pdbx_struct_oper_list.matrix[2][1] -_pdbx_struct_oper_list.matrix[2][2] -_pdbx_struct_oper_list.matrix[2][3] -_pdbx_struct_oper_list.vector[2] -_pdbx_struct_oper_list.matrix[3][1] -_pdbx_struct_oper_list.matrix[3][2] -_pdbx_struct_oper_list.matrix[3][3] -_pdbx_struct_oper_list.vector[3] -1 'identity operation' 1_555 x,y,z 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 -2 'crystal symmetry operation' 5_664 x-y+1,-y+1,-z-1/3 1.0000000000 0.0000000000 0.0000000000 33.3605000000 0.0000000000 --1.0000000000 0.0000000000 57.7820809659 0.0000000000 0.0000000000 -1.0000000000 -36.1093333333 +_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 @@ -3715,6 +3701,8 @@ _pdbx_audit_revision_history.minor_revision _pdbx_audit_revision_history.revision_date 1 'Structure model' 1 0 2018-10-24 2 'Structure model' 1 1 2018-11-28 +3 'Structure model' 1 2 2022-07-20 +4 'Structure model' 1 3 2023-11-22 # _pdbx_audit_revision_details.ordinal 1 _pdbx_audit_revision_details.revision_ordinal 1 @@ -3722,35 +3710,52 @@ _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' 'Data collection' -2 2 'Structure model' 'Database references' +1 2 'Structure model' 'Data collection' +2 2 'Structure model' 'Database references' +3 3 'Structure model' 'Database references' +4 3 'Structure model' 'Derived calculations' +5 4 'Structure model' 'Data collection' +6 4 'Structure model' 'Refinement description' # loop_ _pdbx_audit_revision_category.ordinal _pdbx_audit_revision_category.revision_ordinal _pdbx_audit_revision_category.data_content_type _pdbx_audit_revision_category.category -1 2 'Structure model' citation -2 2 'Structure model' citation_author +1 2 'Structure model' citation +2 2 'Structure model' citation_author +3 3 'Structure model' database_2 +4 3 'Structure model' pdbx_struct_assembly +5 3 'Structure model' pdbx_struct_assembly_gen +6 3 'Structure model' pdbx_struct_assembly_prop +7 3 'Structure model' pdbx_struct_oper_list +8 4 'Structure model' chem_comp_atom +9 4 'Structure model' chem_comp_bond +10 4 'Structure model' pdbx_initial_refinement_model # loop_ _pdbx_audit_revision_item.ordinal _pdbx_audit_revision_item.revision_ordinal _pdbx_audit_revision_item.data_content_type _pdbx_audit_revision_item.item -1 2 'Structure model' '_citation.journal_abbrev' -2 2 'Structure model' '_citation.journal_volume' -3 2 'Structure model' '_citation.page_first' -4 2 'Structure model' '_citation.page_last' -5 2 'Structure model' '_citation.pdbx_database_id_PubMed' -6 2 'Structure model' '_citation_author.identifier_ORCID' -7 2 'Structure model' '_citation_author.name' +1 2 'Structure model' '_citation.journal_abbrev' +2 2 'Structure model' '_citation.journal_volume' +3 2 'Structure model' '_citation.page_first' +4 2 'Structure model' '_citation.page_last' +5 2 'Structure model' '_citation.pdbx_database_id_PubMed' +6 2 'Structure model' '_citation_author.identifier_ORCID' +7 2 'Structure model' '_citation_author.name' +8 3 'Structure model' '_database_2.pdbx_DOI' +9 3 'Structure model' '_database_2.pdbx_database_accession' +10 3 'Structure model' '_pdbx_struct_assembly.details' +11 3 'Structure model' '_pdbx_struct_assembly.method_details' # loop_ _pdbx_refine_tls.pdbx_refine_id @@ -3992,6 +3997,788 @@ _pdbx_unobs_or_zero_occ_residues.label_seq_id 72 1 Y 1 C HIS 96 ? B HIS 76 73 1 Y 1 C HIS 97 ? B HIS 77 # +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_ordinal +ALA N N N N 1 +ALA CA C N S 2 +ALA C C N N 3 +ALA O O N N 4 +ALA CB C N N 5 +ALA OXT O N N 6 +ALA H H N N 7 +ALA H2 H N N 8 +ALA HA H N N 9 +ALA HB1 H N N 10 +ALA HB2 H N N 11 +ALA HB3 H N N 12 +ALA HXT H N N 13 +ARG N N N N 14 +ARG CA C N S 15 +ARG C C N N 16 +ARG O O N N 17 +ARG CB C N N 18 +ARG CG C N N 19 +ARG CD C N N 20 +ARG NE N N N 21 +ARG CZ C N N 22 +ARG NH1 N N N 23 +ARG NH2 N N N 24 +ARG OXT O N N 25 +ARG H H N N 26 +ARG H2 H N N 27 +ARG HA H N N 28 +ARG HB2 H N N 29 +ARG HB3 H N N 30 +ARG HG2 H N N 31 +ARG HG3 H N N 32 +ARG HD2 H N N 33 +ARG HD3 H N N 34 +ARG HE H N N 35 +ARG HH11 H N N 36 +ARG HH12 H N N 37 +ARG HH21 H N N 38 +ARG HH22 H N N 39 +ARG HXT H N N 40 +ASN N N N N 41 +ASN CA C N S 42 +ASN C C N N 43 +ASN O O N N 44 +ASN CB C N N 45 +ASN CG C N N 46 +ASN OD1 O N N 47 +ASN ND2 N N N 48 +ASN OXT O N N 49 +ASN H H N N 50 +ASN H2 H N N 51 +ASN HA H N N 52 +ASN HB2 H N N 53 +ASN HB3 H N N 54 +ASN HD21 H N N 55 +ASN HD22 H N N 56 +ASN HXT H N N 57 +ASP N N N N 58 +ASP CA C N S 59 +ASP C C N N 60 +ASP O O N N 61 +ASP CB C N N 62 +ASP CG C N N 63 +ASP OD1 O N N 64 +ASP OD2 O N N 65 +ASP OXT O N N 66 +ASP H H N N 67 +ASP H2 H N N 68 +ASP HA H N N 69 +ASP HB2 H N N 70 +ASP HB3 H N N 71 +ASP HD2 H N N 72 +ASP HXT H N N 73 +CYS N N N N 74 +CYS CA C N R 75 +CYS C C N N 76 +CYS O O N N 77 +CYS CB C N N 78 +CYS SG S N N 79 +CYS OXT O N N 80 +CYS H H N N 81 +CYS H2 H N N 82 +CYS HA H N N 83 +CYS HB2 H N N 84 +CYS HB3 H N N 85 +CYS HG H N N 86 +CYS HXT H N N 87 +GLN N N N N 88 +GLN CA C N S 89 +GLN C C N N 90 +GLN O O N N 91 +GLN CB C N N 92 +GLN CG C N N 93 +GLN CD C N N 94 +GLN OE1 O N N 95 +GLN NE2 N N N 96 +GLN OXT O N N 97 +GLN H H N N 98 +GLN H2 H N N 99 +GLN HA H N N 100 +GLN HB2 H N N 101 +GLN HB3 H N N 102 +GLN HG2 H N N 103 +GLN HG3 H N N 104 +GLN HE21 H N N 105 +GLN HE22 H N N 106 +GLN HXT H N N 107 +GLU N N N N 108 +GLU CA C N S 109 +GLU C C N N 110 +GLU O O N N 111 +GLU CB C N N 112 +GLU CG C N N 113 +GLU CD C N N 114 +GLU OE1 O N N 115 +GLU OE2 O N N 116 +GLU OXT O N N 117 +GLU H H N N 118 +GLU H2 H N N 119 +GLU HA H N N 120 +GLU HB2 H N N 121 +GLU HB3 H N N 122 +GLU HG2 H N N 123 +GLU HG3 H N N 124 +GLU HE2 H N N 125 +GLU HXT H N N 126 +GLY N N N N 127 +GLY CA C N N 128 +GLY C C N N 129 +GLY O O N N 130 +GLY OXT O N N 131 +GLY H H N N 132 +GLY H2 H N N 133 +GLY HA2 H N N 134 +GLY HA3 H N N 135 +GLY HXT H N N 136 +HIS N N N N 137 +HIS CA C N S 138 +HIS C C N N 139 +HIS O O N N 140 +HIS CB C N N 141 +HIS CG C Y N 142 +HIS ND1 N Y N 143 +HIS CD2 C Y N 144 +HIS CE1 C Y N 145 +HIS NE2 N Y N 146 +HIS OXT O N N 147 +HIS H H N N 148 +HIS H2 H N N 149 +HIS HA H N N 150 +HIS HB2 H N N 151 +HIS HB3 H N N 152 +HIS HD1 H N N 153 +HIS HD2 H N N 154 +HIS HE1 H N N 155 +HIS HE2 H N N 156 +HIS HXT H N N 157 +HOH O O N N 158 +HOH H1 H N N 159 +HOH H2 H N N 160 +ILE N N N N 161 +ILE CA C N S 162 +ILE C C N N 163 +ILE O O N N 164 +ILE CB C N S 165 +ILE CG1 C N N 166 +ILE CG2 C N N 167 +ILE CD1 C N N 168 +ILE OXT O N N 169 +ILE H H N N 170 +ILE H2 H N N 171 +ILE HA H N N 172 +ILE HB H N N 173 +ILE HG12 H N N 174 +ILE HG13 H N N 175 +ILE HG21 H N N 176 +ILE HG22 H N N 177 +ILE HG23 H N N 178 +ILE HD11 H N N 179 +ILE HD12 H N N 180 +ILE HD13 H N N 181 +ILE HXT H N N 182 +LEU N N N N 183 +LEU CA C N S 184 +LEU C C N N 185 +LEU O O N N 186 +LEU CB C N N 187 +LEU CG C N N 188 +LEU CD1 C N N 189 +LEU CD2 C N N 190 +LEU OXT O N N 191 +LEU H H N N 192 +LEU H2 H N N 193 +LEU HA H N N 194 +LEU HB2 H N N 195 +LEU HB3 H N N 196 +LEU HG H N N 197 +LEU HD11 H N N 198 +LEU HD12 H N N 199 +LEU HD13 H N N 200 +LEU HD21 H N N 201 +LEU HD22 H N N 202 +LEU HD23 H N N 203 +LEU HXT H N N 204 +LYS N N N N 205 +LYS CA C N S 206 +LYS C C N N 207 +LYS O O N N 208 +LYS CB C N N 209 +LYS CG C N N 210 +LYS CD C N N 211 +LYS CE C N N 212 +LYS NZ N N N 213 +LYS OXT O N N 214 +LYS H H N N 215 +LYS H2 H N N 216 +LYS HA H N N 217 +LYS HB2 H N N 218 +LYS HB3 H N N 219 +LYS HG2 H N N 220 +LYS HG3 H N N 221 +LYS HD2 H N N 222 +LYS HD3 H N N 223 +LYS HE2 H N N 224 +LYS HE3 H N N 225 +LYS HZ1 H N N 226 +LYS HZ2 H N N 227 +LYS HZ3 H N N 228 +LYS HXT H N N 229 +MET N N N N 230 +MET CA C N S 231 +MET C C N N 232 +MET O O N N 233 +MET CB C N N 234 +MET CG C N N 235 +MET SD S N N 236 +MET CE C N N 237 +MET OXT O N N 238 +MET H H N N 239 +MET H2 H N N 240 +MET HA H N N 241 +MET HB2 H N N 242 +MET HB3 H N N 243 +MET HG2 H N N 244 +MET HG3 H N N 245 +MET HE1 H N N 246 +MET HE2 H N N 247 +MET HE3 H N N 248 +MET HXT H N N 249 +PHE N N N N 250 +PHE CA C N S 251 +PHE C C N N 252 +PHE O O N N 253 +PHE CB C N N 254 +PHE CG C Y N 255 +PHE CD1 C Y N 256 +PHE CD2 C Y N 257 +PHE CE1 C Y N 258 +PHE CE2 C Y N 259 +PHE CZ C Y N 260 +PHE OXT O N N 261 +PHE H H N N 262 +PHE H2 H N N 263 +PHE HA H N N 264 +PHE HB2 H N N 265 +PHE HB3 H N N 266 +PHE HD1 H N N 267 +PHE HD2 H N N 268 +PHE HE1 H N N 269 +PHE HE2 H N N 270 +PHE HZ H N N 271 +PHE HXT H N N 272 +PRO N N N N 273 +PRO CA C N S 274 +PRO C C N N 275 +PRO O O N N 276 +PRO CB C N N 277 +PRO CG C N N 278 +PRO CD C N N 279 +PRO OXT O N N 280 +PRO H H N N 281 +PRO HA H N N 282 +PRO HB2 H N N 283 +PRO HB3 H N N 284 +PRO HG2 H N N 285 +PRO HG3 H N N 286 +PRO HD2 H N N 287 +PRO HD3 H N N 288 +PRO HXT H N N 289 +SER N N N N 290 +SER CA C N S 291 +SER C C N N 292 +SER O O N N 293 +SER CB C N N 294 +SER OG O N N 295 +SER OXT O N N 296 +SER H H N N 297 +SER H2 H N N 298 +SER HA H N N 299 +SER HB2 H N N 300 +SER HB3 H N N 301 +SER HG H N N 302 +SER HXT H N N 303 +THR N N N N 304 +THR CA C N S 305 +THR C C N N 306 +THR O O N N 307 +THR CB C N R 308 +THR OG1 O N N 309 +THR CG2 C N N 310 +THR OXT O N N 311 +THR H H N N 312 +THR H2 H N N 313 +THR HA H N N 314 +THR HB H N N 315 +THR HG1 H N N 316 +THR HG21 H N N 317 +THR HG22 H N N 318 +THR HG23 H N N 319 +THR HXT H N N 320 +TRP N N N N 321 +TRP CA C N S 322 +TRP C C N N 323 +TRP O O N N 324 +TRP CB C N N 325 +TRP CG C Y N 326 +TRP CD1 C Y N 327 +TRP CD2 C Y N 328 +TRP NE1 N Y N 329 +TRP CE2 C Y N 330 +TRP CE3 C Y N 331 +TRP CZ2 C Y N 332 +TRP CZ3 C Y N 333 +TRP CH2 C Y N 334 +TRP OXT O N N 335 +TRP H H N N 336 +TRP H2 H N N 337 +TRP HA H N N 338 +TRP HB2 H N N 339 +TRP HB3 H N N 340 +TRP HD1 H N N 341 +TRP HE1 H N N 342 +TRP HE3 H N N 343 +TRP HZ2 H N N 344 +TRP HZ3 H N N 345 +TRP HH2 H N N 346 +TRP HXT H N N 347 +TYR N N N N 348 +TYR CA C N S 349 +TYR C C N N 350 +TYR O O N N 351 +TYR CB C N N 352 +TYR CG C Y N 353 +TYR CD1 C Y N 354 +TYR CD2 C Y N 355 +TYR CE1 C Y N 356 +TYR CE2 C Y N 357 +TYR CZ C Y N 358 +TYR OH O N N 359 +TYR OXT O N N 360 +TYR H H N N 361 +TYR H2 H N N 362 +TYR HA H N N 363 +TYR HB2 H N N 364 +TYR HB3 H N N 365 +TYR HD1 H N N 366 +TYR HD2 H N N 367 +TYR HE1 H N N 368 +TYR HE2 H N N 369 +TYR HH H N N 370 +TYR HXT H N N 371 +VAL N N N N 372 +VAL CA C N S 373 +VAL C C N N 374 +VAL O O N N 375 +VAL CB C N N 376 +VAL CG1 C N N 377 +VAL CG2 C N N 378 +VAL OXT O N N 379 +VAL H H N N 380 +VAL H2 H N N 381 +VAL HA H N N 382 +VAL HB H N N 383 +VAL HG11 H N N 384 +VAL HG12 H N N 385 +VAL HG13 H N N 386 +VAL HG21 H N N 387 +VAL HG22 H N N 388 +VAL HG23 H N N 389 +VAL HXT H N N 390 +# +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +ALA N CA sing N N 1 +ALA N H sing N N 2 +ALA N H2 sing N N 3 +ALA CA C sing N N 4 +ALA CA CB sing N N 5 +ALA CA HA sing N N 6 +ALA C O doub N N 7 +ALA C OXT sing N N 8 +ALA CB HB1 sing N N 9 +ALA CB HB2 sing N N 10 +ALA CB HB3 sing N N 11 +ALA OXT HXT sing N N 12 +ARG N CA sing N N 13 +ARG N H sing N N 14 +ARG N H2 sing N N 15 +ARG CA C sing N N 16 +ARG CA CB sing N N 17 +ARG CA HA sing N N 18 +ARG C O doub N N 19 +ARG C OXT sing N N 20 +ARG CB CG sing N N 21 +ARG CB HB2 sing N N 22 +ARG CB HB3 sing N N 23 +ARG CG CD sing N N 24 +ARG CG HG2 sing N N 25 +ARG CG HG3 sing N N 26 +ARG CD NE sing N N 27 +ARG CD HD2 sing N N 28 +ARG CD HD3 sing N N 29 +ARG NE CZ sing N N 30 +ARG NE HE sing N N 31 +ARG CZ NH1 sing N N 32 +ARG CZ NH2 doub N N 33 +ARG NH1 HH11 sing N N 34 +ARG NH1 HH12 sing N N 35 +ARG NH2 HH21 sing N N 36 +ARG NH2 HH22 sing N N 37 +ARG OXT HXT sing N N 38 +ASN N CA sing N N 39 +ASN N H sing N N 40 +ASN N H2 sing N N 41 +ASN CA C sing N N 42 +ASN CA CB sing N N 43 +ASN CA HA sing N N 44 +ASN C O doub N N 45 +ASN C OXT sing N N 46 +ASN CB CG sing N N 47 +ASN CB HB2 sing N N 48 +ASN CB HB3 sing N N 49 +ASN CG OD1 doub N N 50 +ASN CG ND2 sing N N 51 +ASN ND2 HD21 sing N N 52 +ASN ND2 HD22 sing N N 53 +ASN OXT HXT sing N N 54 +ASP N CA sing N N 55 +ASP N H sing N N 56 +ASP N H2 sing N N 57 +ASP CA C sing N N 58 +ASP CA CB sing N N 59 +ASP CA HA sing N N 60 +ASP C O doub N N 61 +ASP C OXT sing N N 62 +ASP CB CG sing N N 63 +ASP CB HB2 sing N N 64 +ASP CB HB3 sing N N 65 +ASP CG OD1 doub N N 66 +ASP CG OD2 sing N N 67 +ASP OD2 HD2 sing N N 68 +ASP OXT HXT sing N N 69 +CYS N CA sing N N 70 +CYS N H sing N N 71 +CYS N H2 sing N N 72 +CYS CA C sing N N 73 +CYS CA CB sing N N 74 +CYS CA HA sing N N 75 +CYS C O doub N N 76 +CYS C OXT sing N N 77 +CYS CB SG sing N N 78 +CYS CB HB2 sing N N 79 +CYS CB HB3 sing N N 80 +CYS SG HG sing N N 81 +CYS OXT HXT sing N N 82 +GLN N CA sing N N 83 +GLN N H sing N N 84 +GLN N H2 sing N N 85 +GLN CA C sing N N 86 +GLN CA CB sing N N 87 +GLN CA HA sing N N 88 +GLN C O doub N N 89 +GLN C OXT sing N N 90 +GLN CB CG sing N N 91 +GLN CB HB2 sing N N 92 +GLN CB HB3 sing N N 93 +GLN CG CD sing N N 94 +GLN CG HG2 sing N N 95 +GLN CG HG3 sing N N 96 +GLN CD OE1 doub N N 97 +GLN CD NE2 sing N N 98 +GLN NE2 HE21 sing N N 99 +GLN NE2 HE22 sing N N 100 +GLN OXT HXT sing N N 101 +GLU N CA sing N N 102 +GLU N H sing N N 103 +GLU N H2 sing N N 104 +GLU CA C sing N N 105 +GLU CA CB sing N N 106 +GLU CA HA sing N N 107 +GLU C O doub N N 108 +GLU C OXT sing N N 109 +GLU CB CG sing N N 110 +GLU CB HB2 sing N N 111 +GLU CB HB3 sing N N 112 +GLU CG CD sing N N 113 +GLU CG HG2 sing N N 114 +GLU CG HG3 sing N N 115 +GLU CD OE1 doub N N 116 +GLU CD OE2 sing N N 117 +GLU OE2 HE2 sing N N 118 +GLU OXT HXT sing N N 119 +GLY N CA sing N N 120 +GLY N H sing N N 121 +GLY N H2 sing N N 122 +GLY CA C sing N N 123 +GLY CA HA2 sing N N 124 +GLY CA HA3 sing N N 125 +GLY C O doub N N 126 +GLY C OXT sing N N 127 +GLY OXT HXT sing N N 128 +HIS N CA sing N N 129 +HIS N H sing N N 130 +HIS N H2 sing N N 131 +HIS CA C sing N N 132 +HIS CA CB sing N N 133 +HIS CA HA sing N N 134 +HIS C O doub N N 135 +HIS C OXT sing N N 136 +HIS CB CG sing N N 137 +HIS CB HB2 sing N N 138 +HIS CB HB3 sing N N 139 +HIS CG ND1 sing Y N 140 +HIS CG CD2 doub Y N 141 +HIS ND1 CE1 doub Y N 142 +HIS ND1 HD1 sing N N 143 +HIS CD2 NE2 sing Y N 144 +HIS CD2 HD2 sing N N 145 +HIS CE1 NE2 sing Y N 146 +HIS CE1 HE1 sing N N 147 +HIS NE2 HE2 sing N N 148 +HIS OXT HXT sing N N 149 +HOH O H1 sing N N 150 +HOH O H2 sing N N 151 +ILE N CA sing N N 152 +ILE N H sing N N 153 +ILE N H2 sing N N 154 +ILE CA C sing N N 155 +ILE CA CB sing N N 156 +ILE CA HA sing N N 157 +ILE C O doub N N 158 +ILE C OXT sing N N 159 +ILE CB CG1 sing N N 160 +ILE CB CG2 sing N N 161 +ILE CB HB sing N N 162 +ILE CG1 CD1 sing N N 163 +ILE CG1 HG12 sing N N 164 +ILE CG1 HG13 sing N N 165 +ILE CG2 HG21 sing N N 166 +ILE CG2 HG22 sing N N 167 +ILE CG2 HG23 sing N N 168 +ILE CD1 HD11 sing N N 169 +ILE CD1 HD12 sing N N 170 +ILE CD1 HD13 sing N N 171 +ILE OXT HXT sing N N 172 +LEU N CA sing N N 173 +LEU N H sing N N 174 +LEU N H2 sing N N 175 +LEU CA C sing N N 176 +LEU CA CB sing N N 177 +LEU CA HA sing N N 178 +LEU C O doub N N 179 +LEU C OXT sing N N 180 +LEU CB CG sing N N 181 +LEU CB HB2 sing N N 182 +LEU CB HB3 sing N N 183 +LEU CG CD1 sing N N 184 +LEU CG CD2 sing N N 185 +LEU CG HG sing N N 186 +LEU CD1 HD11 sing N N 187 +LEU CD1 HD12 sing N N 188 +LEU CD1 HD13 sing N N 189 +LEU CD2 HD21 sing N N 190 +LEU CD2 HD22 sing N N 191 +LEU CD2 HD23 sing N N 192 +LEU OXT HXT sing N N 193 +LYS N CA sing N N 194 +LYS N H sing N N 195 +LYS N H2 sing N N 196 +LYS CA C sing N N 197 +LYS CA CB sing N N 198 +LYS CA HA sing N N 199 +LYS C O doub N N 200 +LYS C OXT sing N N 201 +LYS CB CG sing N N 202 +LYS CB HB2 sing N N 203 +LYS CB HB3 sing N N 204 +LYS CG CD sing N N 205 +LYS CG HG2 sing N N 206 +LYS CG HG3 sing N N 207 +LYS CD CE sing N N 208 +LYS CD HD2 sing N N 209 +LYS CD HD3 sing N N 210 +LYS CE NZ sing N N 211 +LYS CE HE2 sing N N 212 +LYS CE HE3 sing N N 213 +LYS NZ HZ1 sing N N 214 +LYS NZ HZ2 sing N N 215 +LYS NZ HZ3 sing N N 216 +LYS OXT HXT sing N N 217 +MET N CA sing N N 218 +MET N H sing N N 219 +MET N H2 sing N N 220 +MET CA C sing N N 221 +MET CA CB sing N N 222 +MET CA HA sing N N 223 +MET C O doub N N 224 +MET C OXT sing N N 225 +MET CB CG sing N N 226 +MET CB HB2 sing N N 227 +MET CB HB3 sing N N 228 +MET CG SD sing N N 229 +MET CG HG2 sing N N 230 +MET CG HG3 sing N N 231 +MET SD CE sing N N 232 +MET CE HE1 sing N N 233 +MET CE HE2 sing N N 234 +MET CE HE3 sing N N 235 +MET OXT HXT sing N N 236 +PHE N CA sing N N 237 +PHE N H sing N N 238 +PHE N H2 sing N N 239 +PHE CA C sing N N 240 +PHE CA CB sing N N 241 +PHE CA HA sing N N 242 +PHE C O doub N N 243 +PHE C OXT sing N N 244 +PHE CB CG sing N N 245 +PHE CB HB2 sing N N 246 +PHE CB HB3 sing N N 247 +PHE CG CD1 doub Y N 248 +PHE CG CD2 sing Y N 249 +PHE CD1 CE1 sing Y N 250 +PHE CD1 HD1 sing N N 251 +PHE CD2 CE2 doub Y N 252 +PHE CD2 HD2 sing N N 253 +PHE CE1 CZ doub Y N 254 +PHE CE1 HE1 sing N N 255 +PHE CE2 CZ sing Y N 256 +PHE CE2 HE2 sing N N 257 +PHE CZ HZ sing N N 258 +PHE OXT HXT sing N N 259 +PRO N CA sing N N 260 +PRO N CD sing N N 261 +PRO N H sing N N 262 +PRO CA C sing N N 263 +PRO CA CB sing N N 264 +PRO CA HA sing N N 265 +PRO C O doub N N 266 +PRO C OXT sing N N 267 +PRO CB CG sing N N 268 +PRO CB HB2 sing N N 269 +PRO CB HB3 sing N N 270 +PRO CG CD sing N N 271 +PRO CG HG2 sing N N 272 +PRO CG HG3 sing N N 273 +PRO CD HD2 sing N N 274 +PRO CD HD3 sing N N 275 +PRO OXT HXT sing N N 276 +SER N CA sing N N 277 +SER N H sing N N 278 +SER N H2 sing N N 279 +SER CA C sing N N 280 +SER CA CB sing N N 281 +SER CA HA sing N N 282 +SER C O doub N N 283 +SER C OXT sing N N 284 +SER CB OG sing N N 285 +SER CB HB2 sing N N 286 +SER CB HB3 sing N N 287 +SER OG HG sing N N 288 +SER OXT HXT sing N N 289 +THR N CA sing N N 290 +THR N H sing N N 291 +THR N H2 sing N N 292 +THR CA C sing N N 293 +THR CA CB sing N N 294 +THR CA HA sing N N 295 +THR C O doub N N 296 +THR C OXT sing N N 297 +THR CB OG1 sing N N 298 +THR CB CG2 sing N N 299 +THR CB HB sing N N 300 +THR OG1 HG1 sing N N 301 +THR CG2 HG21 sing N N 302 +THR CG2 HG22 sing N N 303 +THR CG2 HG23 sing N N 304 +THR OXT HXT sing N N 305 +TRP N CA sing N N 306 +TRP N H sing N N 307 +TRP N H2 sing N N 308 +TRP CA C sing N N 309 +TRP CA CB sing N N 310 +TRP CA HA sing N N 311 +TRP C O doub N N 312 +TRP C OXT sing N N 313 +TRP CB CG sing N N 314 +TRP CB HB2 sing N N 315 +TRP CB HB3 sing N N 316 +TRP CG CD1 doub Y N 317 +TRP CG CD2 sing Y N 318 +TRP CD1 NE1 sing Y N 319 +TRP CD1 HD1 sing N N 320 +TRP CD2 CE2 doub Y N 321 +TRP CD2 CE3 sing Y N 322 +TRP NE1 CE2 sing Y N 323 +TRP NE1 HE1 sing N N 324 +TRP CE2 CZ2 sing Y N 325 +TRP CE3 CZ3 doub Y N 326 +TRP CE3 HE3 sing N N 327 +TRP CZ2 CH2 doub Y N 328 +TRP CZ2 HZ2 sing N N 329 +TRP CZ3 CH2 sing Y N 330 +TRP CZ3 HZ3 sing N N 331 +TRP CH2 HH2 sing N N 332 +TRP OXT HXT sing N N 333 +TYR N CA sing N N 334 +TYR N H sing N N 335 +TYR N H2 sing N N 336 +TYR CA C sing N N 337 +TYR CA CB sing N N 338 +TYR CA HA sing N N 339 +TYR C O doub N N 340 +TYR C OXT sing N N 341 +TYR CB CG sing N N 342 +TYR CB HB2 sing N N 343 +TYR CB HB3 sing N N 344 +TYR CG CD1 doub Y N 345 +TYR CG CD2 sing Y N 346 +TYR CD1 CE1 sing Y N 347 +TYR CD1 HD1 sing N N 348 +TYR CD2 CE2 doub Y N 349 +TYR CD2 HD2 sing N N 350 +TYR CE1 CZ doub Y N 351 +TYR CE1 HE1 sing N N 352 +TYR CE2 CZ sing Y N 353 +TYR CE2 HE2 sing N N 354 +TYR CZ OH sing N N 355 +TYR OH HH sing N N 356 +TYR OXT HXT sing N N 357 +VAL N CA sing N N 358 +VAL N H sing N N 359 +VAL N H2 sing N N 360 +VAL CA C sing N N 361 +VAL CA CB sing N N 362 +VAL CA HA sing N N 363 +VAL C O doub N N 364 +VAL C OXT sing N N 365 +VAL CB CG1 sing N N 366 +VAL CB CG2 sing N N 367 +VAL CB HB sing N N 368 +VAL CG1 HG11 sing N N 369 +VAL CG1 HG12 sing N N 370 +VAL CG1 HG13 sing N N 371 +VAL CG2 HG21 sing N N 372 +VAL CG2 HG22 sing N N 373 +VAL CG2 HG23 sing N N 374 +VAL OXT HXT sing N N 375 +# _pdbx_audit_support.funding_organization 'National Natural Science Foundation of China' _pdbx_audit_support.country China _pdbx_audit_support.grant_number 315711057 @@ -4001,6 +4788,13 @@ _pdbx_entity_nonpoly.entity_id 3 _pdbx_entity_nonpoly.name water _pdbx_entity_nonpoly.comp_id HOH # +_pdbx_initial_refinement_model.id 1 +_pdbx_initial_refinement_model.entity_id_list ? +_pdbx_initial_refinement_model.type 'experimental model' +_pdbx_initial_refinement_model.source_name PDB +_pdbx_initial_refinement_model.accession_code 2MYV +_pdbx_initial_refinement_model.details ? +# _pdbx_struct_assembly_auth_evidence.id 1 _pdbx_struct_assembly_auth_evidence.assembly_id 1 _pdbx_struct_assembly_auth_evidence.experimental_support 'gel filtration' diff --git a/tests/structure/data/5zng.mmtf b/tests/structure/data/5zng.mmtf index fa6188b56..affa05611 100644 Binary files a/tests/structure/data/5zng.mmtf and b/tests/structure/data/5zng.mmtf differ diff --git a/tests/structure/data/5zng.pdb b/tests/structure/data/5zng.pdb index ee90a83ea..88f4186e4 100644 --- a/tests/structure/data/5zng.pdb +++ b/tests/structure/data/5zng.pdb @@ -30,6 +30,8 @@ KEYWDS RGA5A_S, RESISTANCE PROTEIN, RICE AVR1-CO39, EFFECTOR PROTEIN, KEYWDS 2 MAGNAPORTHE ORYZAE, IMMUNE SYSTEM EXPDTA X-RAY DIFFRACTION AUTHOR L.W.GUO,Y.K.ZHANG,Q.LIU,M.Q.MA,J.F.LIU,Y.L.PENG +REVDAT 4 22-NOV-23 5ZNG 1 REMARK +REVDAT 3 20-JUL-22 5ZNG 1 REMARK REVDAT 2 28-NOV-18 5ZNG 1 JRNL REVDAT 1 24-OCT-18 5ZNG 0 JRNL AUTH L.GUO,S.CESARI,K.DE GUILLEN,V.CHALVON,L.MAMMRI,M.MA, @@ -407,19 +409,10 @@ REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC -REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC -REMARK 350 SOFTWARE USED: PISA -REMARK 350 TOTAL BURIED SURFACE AREA: 1100 ANGSTROM**2 -REMARK 350 SURFACE AREA OF THE COMPLEX: 7730 ANGSTROM**2 -REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -7.0 KCAL/MOL -REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, C REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 -REMARK 350 APPLY THE FOLLOWING TO CHAINS: C -REMARK 350 BIOMT1 2 1.000000 0.000000 0.000000 33.36050 -REMARK 350 BIOMT2 2 0.000000 -1.000000 0.000000 57.78208 -REMARK 350 BIOMT3 2 0.000000 0.000000 -1.000000 -36.10933 REMARK 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE @@ -2794,5 +2787,5 @@ HETATM 1124 O HOH C 116 -35.536 33.924 -3.313 1.00 68.23 O HETATM 1125 O HOH C 117 -29.490 21.150 -1.713 1.00 62.66 O CONECT 625 917 CONECT 917 625 -MASTER 487 0 0 2 10 0 0 6 1123 2 2 17 +MASTER 478 0 0 2 10 0 0 6 1123 2 2 17 END diff --git a/tests/structure/data/7fgz.cif b/tests/structure/data/7fgz.cif deleted file mode 100644 index 2831f9197..000000000 --- a/tests/structure/data/7fgz.cif +++ /dev/null @@ -1,4391 +0,0 @@ -data_7FGZ -# -_entry.id 7FGZ -# -_audit_conform.dict_name mmcif_pdbx.dic -_audit_conform.dict_version 5.359 -_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic -# -loop_ -_database_2.database_id -_database_2.database_code -_database_2.pdbx_database_accession -_database_2.pdbx_DOI -PDB 7FGZ pdb_00007fgz 10.2210/pdb7fgz/pdb -WWPDB D_1300023579 ? ? -# -_pdbx_database_status.status_code REL -_pdbx_database_status.status_code_sf REL -_pdbx_database_status.status_code_mr ? -_pdbx_database_status.entry_id 7FGZ -_pdbx_database_status.recvd_initial_deposition_date 2021-07-28 -_pdbx_database_status.SG_entry N -_pdbx_database_status.deposit_site PDBJ -_pdbx_database_status.process_site PDBJ -_pdbx_database_status.status_code_cs ? -_pdbx_database_status.status_code_nmr_data ? -_pdbx_database_status.methods_development_category ? -_pdbx_database_status.pdb_format_compatible Y -# -_audit_author.name 'Yang, J.' -_audit_author.pdbx_ordinal 1 -_audit_author.identifier_ORCID ? -# -_citation.abstract ? -_citation.abstract_id_CAS ? -_citation.book_id_ISBN ? -_citation.book_publisher ? -_citation.book_publisher_city ? -_citation.book_title ? -_citation.coordinate_linkage ? -_citation.country ? -_citation.database_id_Medline ? -_citation.details ? -_citation.id primary -_citation.journal_abbrev 'To Be Published' -_citation.journal_id_ASTM ? -_citation.journal_id_CSD 0353 -_citation.journal_id_ISSN ? -_citation.journal_full ? -_citation.journal_issue ? -_citation.journal_volume ? -_citation.language ? -_citation.page_first ? -_citation.page_last ? -_citation.title 'Marine bacterial GH16 hydrolase' -_citation.year ? -_citation.database_id_CSD ? -_citation.pdbx_database_id_DOI ? -_citation.pdbx_database_id_PubMed ? -_citation.pdbx_database_id_patent ? -_citation.unpublished_flag ? -# -_citation_author.citation_id primary -_citation_author.name 'Yang, J.' -_citation_author.ordinal 1 -_citation_author.identifier_ORCID ? -# -_cell.angle_alpha 90.000 -_cell.angle_alpha_esd ? -_cell.angle_beta 90.000 -_cell.angle_beta_esd ? -_cell.angle_gamma 90.000 -_cell.angle_gamma_esd ? -_cell.entry_id 7FGZ -_cell.details ? -_cell.formula_units_Z ? -_cell.length_a 40.449 -_cell.length_a_esd ? -_cell.length_b 77.293 -_cell.length_b_esd ? -_cell.length_c 82.366 -_cell.length_c_esd ? -_cell.volume ? -_cell.volume_esd ? -_cell.Z_PDB 4 -_cell.reciprocal_angle_alpha ? -_cell.reciprocal_angle_beta ? -_cell.reciprocal_angle_gamma ? -_cell.reciprocal_angle_alpha_esd ? -_cell.reciprocal_angle_beta_esd ? -_cell.reciprocal_angle_gamma_esd ? -_cell.reciprocal_length_a ? -_cell.reciprocal_length_b ? -_cell.reciprocal_length_c ? -_cell.reciprocal_length_a_esd ? -_cell.reciprocal_length_b_esd ? -_cell.reciprocal_length_c_esd ? -_cell.pdbx_unique_axis ? -# -_symmetry.entry_id 7FGZ -_symmetry.cell_setting ? -_symmetry.Int_Tables_number 18 -_symmetry.space_group_name_Hall ? -_symmetry.space_group_name_H-M 'P 2 21 21' -_symmetry.pdbx_full_space_group_name_H-M ? -# -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 'GH16 hydrolase' 31633.738 1 ? ? ? ? -2 non-polymer syn 'CALCIUM ION' 40.078 1 ? ? ? ? -3 non-polymer syn '4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID' 238.305 2 ? ? ? ? -4 water nat water 18.015 178 ? ? ? ? -# -_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 -;MQEKYKDVLLPKELTQIGDWKVDKNLSDDFNYTTKNKKFFKKWKDSYTNDWTGPGLSHFSSNHSILKDGNLEIKAERKPP -NKVYCGVISSRKEVIYPAYMEIKMKISGLKLSSNFWFISKDQVLEIDVNETYGNEPDRSKKMGTNYHIFQRTPFKDLTPN -NGKHYTAKGAPFLKDQFHRFGCHWKDAYHADFYLDGTLVRQLTIEDPRTSGVGFNQGLLMVIDTEDHDWRSKKGITPTDD -ELLDETINTMYVDWVRVYKPKLDHHHHHH -; -_entity_poly.pdbx_seq_one_letter_code_can -;MQEKYKDVLLPKELTQIGDWKVDKNLSDDFNYTTKNKKFFKKWKDSYTNDWTGPGLSHFSSNHSILKDGNLEIKAERKPP -NKVYCGVISSRKEVIYPAYMEIKMKISGLKLSSNFWFISKDQVLEIDVNETYGNEPDRSKKMGTNYHIFQRTPFKDLTPN -NGKHYTAKGAPFLKDQFHRFGCHWKDAYHADFYLDGTLVRQLTIEDPRTSGVGFNQGLLMVIDTEDHDWRSKKGITPTDD -ELLDETINTMYVDWVRVYKPKLDHHHHHH -; -_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 GLN n -1 3 GLU n -1 4 LYS n -1 5 TYR n -1 6 LYS n -1 7 ASP n -1 8 VAL n -1 9 LEU n -1 10 LEU n -1 11 PRO n -1 12 LYS n -1 13 GLU n -1 14 LEU n -1 15 THR n -1 16 GLN n -1 17 ILE n -1 18 GLY n -1 19 ASP n -1 20 TRP n -1 21 LYS n -1 22 VAL n -1 23 ASP n -1 24 LYS n -1 25 ASN n -1 26 LEU n -1 27 SER n -1 28 ASP n -1 29 ASP n -1 30 PHE n -1 31 ASN n -1 32 TYR n -1 33 THR n -1 34 THR n -1 35 LYS n -1 36 ASN n -1 37 LYS n -1 38 LYS n -1 39 PHE n -1 40 PHE n -1 41 LYS n -1 42 LYS n -1 43 TRP n -1 44 LYS n -1 45 ASP n -1 46 SER n -1 47 TYR n -1 48 THR n -1 49 ASN n -1 50 ASP n -1 51 TRP n -1 52 THR n -1 53 GLY n -1 54 PRO n -1 55 GLY n -1 56 LEU n -1 57 SER n -1 58 HIS n -1 59 PHE n -1 60 SER n -1 61 SER n -1 62 ASN n -1 63 HIS n -1 64 SER n -1 65 ILE n -1 66 LEU n -1 67 LYS n -1 68 ASP n -1 69 GLY n -1 70 ASN n -1 71 LEU n -1 72 GLU n -1 73 ILE n -1 74 LYS n -1 75 ALA n -1 76 GLU n -1 77 ARG n -1 78 LYS n -1 79 PRO n -1 80 PRO n -1 81 ASN n -1 82 LYS n -1 83 VAL n -1 84 TYR n -1 85 CYS n -1 86 GLY n -1 87 VAL n -1 88 ILE n -1 89 SER n -1 90 SER n -1 91 ARG n -1 92 LYS n -1 93 GLU n -1 94 VAL n -1 95 ILE n -1 96 TYR n -1 97 PRO n -1 98 ALA n -1 99 TYR n -1 100 MET n -1 101 GLU n -1 102 ILE n -1 103 LYS n -1 104 MET n -1 105 LYS n -1 106 ILE n -1 107 SER n -1 108 GLY n -1 109 LEU n -1 110 LYS n -1 111 LEU n -1 112 SER n -1 113 SER n -1 114 ASN n -1 115 PHE n -1 116 TRP n -1 117 PHE n -1 118 ILE n -1 119 SER n -1 120 LYS n -1 121 ASP n -1 122 GLN n -1 123 VAL n -1 124 LEU n -1 125 GLU n -1 126 ILE n -1 127 ASP n -1 128 VAL n -1 129 ASN n -1 130 GLU n -1 131 THR n -1 132 TYR n -1 133 GLY n -1 134 ASN n -1 135 GLU n -1 136 PRO n -1 137 ASP n -1 138 ARG n -1 139 SER n -1 140 LYS n -1 141 LYS n -1 142 MET n -1 143 GLY n -1 144 THR n -1 145 ASN n -1 146 TYR n -1 147 HIS n -1 148 ILE n -1 149 PHE n -1 150 GLN n -1 151 ARG n -1 152 THR n -1 153 PRO n -1 154 PHE n -1 155 LYS n -1 156 ASP n -1 157 LEU n -1 158 THR n -1 159 PRO n -1 160 ASN n -1 161 ASN n -1 162 GLY n -1 163 LYS n -1 164 HIS n -1 165 TYR n -1 166 THR n -1 167 ALA n -1 168 LYS n -1 169 GLY n -1 170 ALA n -1 171 PRO n -1 172 PHE n -1 173 LEU n -1 174 LYS n -1 175 ASP n -1 176 GLN n -1 177 PHE n -1 178 HIS n -1 179 ARG n -1 180 PHE n -1 181 GLY n -1 182 CYS n -1 183 HIS n -1 184 TRP n -1 185 LYS n -1 186 ASP n -1 187 ALA n -1 188 TYR n -1 189 HIS n -1 190 ALA n -1 191 ASP n -1 192 PHE n -1 193 TYR n -1 194 LEU n -1 195 ASP n -1 196 GLY n -1 197 THR n -1 198 LEU n -1 199 VAL n -1 200 ARG n -1 201 GLN n -1 202 LEU n -1 203 THR n -1 204 ILE n -1 205 GLU n -1 206 ASP n -1 207 PRO n -1 208 ARG n -1 209 THR n -1 210 SER n -1 211 GLY n -1 212 VAL n -1 213 GLY n -1 214 PHE n -1 215 ASN n -1 216 GLN n -1 217 GLY n -1 218 LEU n -1 219 LEU n -1 220 MET n -1 221 VAL n -1 222 ILE n -1 223 ASP n -1 224 THR n -1 225 GLU n -1 226 ASP n -1 227 HIS n -1 228 ASP n -1 229 TRP n -1 230 ARG n -1 231 SER n -1 232 LYS n -1 233 LYS n -1 234 GLY n -1 235 ILE n -1 236 THR n -1 237 PRO n -1 238 THR n -1 239 ASP n -1 240 ASP n -1 241 GLU n -1 242 LEU n -1 243 LEU n -1 244 ASP n -1 245 GLU n -1 246 THR n -1 247 ILE n -1 248 ASN n -1 249 THR n -1 250 MET n -1 251 TYR n -1 252 VAL n -1 253 ASP n -1 254 TRP n -1 255 VAL n -1 256 ARG n -1 257 VAL n -1 258 TYR n -1 259 LYS n -1 260 PRO n -1 261 LYS n -1 262 LEU n -1 263 ASP n -1 264 HIS n -1 265 HIS n -1 266 HIS n -1 267 HIS n -1 268 HIS n -1 269 HIS 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 'Biological sequence' -_entity_src_gen.pdbx_beg_seq_num 1 -_entity_src_gen.pdbx_end_seq_num 269 -_entity_src_gen.gene_src_common_name ? -_entity_src_gen.gene_src_genus ? -_entity_src_gen.pdbx_gene_src_gene ? -_entity_src_gen.gene_src_species ? -_entity_src_gen.gene_src_strain ? -_entity_src_gen.gene_src_tissue ? -_entity_src_gen.gene_src_tissue_fraction ? -_entity_src_gen.gene_src_details ? -_entity_src_gen.pdbx_gene_src_fragment ? -_entity_src_gen.pdbx_gene_src_scientific_name 'Aquimarina sp.' -_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 1872586 -_entity_src_gen.pdbx_gene_src_variant ? -_entity_src_gen.pdbx_gene_src_cell_line ? -_entity_src_gen.pdbx_gene_src_atcc ? -_entity_src_gen.pdbx_gene_src_organ ? -_entity_src_gen.pdbx_gene_src_organelle ? -_entity_src_gen.pdbx_gene_src_cell ? -_entity_src_gen.pdbx_gene_src_cellular_location ? -_entity_src_gen.host_org_common_name ? -_entity_src_gen.pdbx_host_org_scientific_name 'Escherichia coli BL21(DE3)' -_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 469008 -_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 PDB -_struct_ref.db_code 7FGZ -_struct_ref.pdbx_db_accession 7FGZ -_struct_ref.pdbx_db_isoform ? -_struct_ref.entity_id 1 -_struct_ref.pdbx_seq_one_letter_code ? -_struct_ref.pdbx_align_begin 1 -# -_struct_ref_seq.align_id 1 -_struct_ref_seq.ref_id 1 -_struct_ref_seq.pdbx_PDB_id_code 7FGZ -_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 269 -_struct_ref_seq.pdbx_seq_align_end_ins_code ? -_struct_ref_seq.pdbx_db_accession 7FGZ -_struct_ref_seq.db_align_beg 19 -_struct_ref_seq.pdbx_db_align_beg_ins_code ? -_struct_ref_seq.db_align_end 287 -_struct_ref_seq.pdbx_db_align_end_ins_code ? -_struct_ref_seq.pdbx_auth_seq_align_beg 19 -_struct_ref_seq.pdbx_auth_seq_align_end 287 -# -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 -CA non-polymer . 'CALCIUM ION' ? 'Ca 2' 40.078 -CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.158 -7ZTVU non-polymer . '4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID' HEPES 'C8 H18 N2 O4 S' 238.305 -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.absorpt_coefficient_mu ? -_exptl.absorpt_correction_T_max ? -_exptl.absorpt_correction_T_min ? -_exptl.absorpt_correction_type ? -_exptl.absorpt_process_details ? -_exptl.entry_id 7FGZ -_exptl.crystals_number 1 -_exptl.details ? -_exptl.method 'X-RAY DIFFRACTION' -_exptl.method_details ? -# -_exptl_crystal.colour ? -_exptl_crystal.density_diffrn ? -_exptl_crystal.density_Matthews 2.04 -_exptl_crystal.density_method ? -_exptl_crystal.density_percent_sol 39.56 -_exptl_crystal.description ? -_exptl_crystal.F_000 ? -_exptl_crystal.id 1 -_exptl_crystal.preparation ? -_exptl_crystal.size_max ? -_exptl_crystal.size_mid ? -_exptl_crystal.size_min ? -_exptl_crystal.size_rad ? -_exptl_crystal.colour_lustre ? -_exptl_crystal.colour_modifier ? -_exptl_crystal.colour_primary ? -_exptl_crystal.density_meas ? -_exptl_crystal.density_meas_esd ? -_exptl_crystal.density_meas_gt ? -_exptl_crystal.density_meas_lt ? -_exptl_crystal.density_meas_temp ? -_exptl_crystal.density_meas_temp_esd ? -_exptl_crystal.density_meas_temp_gt ? -_exptl_crystal.density_meas_temp_lt ? -_exptl_crystal.pdbx_crystal_image_url ? -_exptl_crystal.pdbx_crystal_image_format ? -_exptl_crystal.pdbx_mosaicity ? -_exptl_crystal.pdbx_mosaicity_esd ? -# -_exptl_crystal_grow.apparatus ? -_exptl_crystal_grow.atmosphere ? -_exptl_crystal_grow.crystal_id 1 -_exptl_crystal_grow.details ? -_exptl_crystal_grow.method 'VAPOR DIFFUSION, SITTING DROP' -_exptl_crystal_grow.method_ref ? -_exptl_crystal_grow.pH ? -_exptl_crystal_grow.pressure ? -_exptl_crystal_grow.pressure_esd ? -_exptl_crystal_grow.seeding ? -_exptl_crystal_grow.seeding_ref ? -_exptl_crystal_grow.temp 293 -_exptl_crystal_grow.temp_details ? -_exptl_crystal_grow.temp_esd ? -_exptl_crystal_grow.time ? -_exptl_crystal_grow.pdbx_details '100mM HEPS (pH7.5), 20% PEGMME 500, 10% PEG 20000' -_exptl_crystal_grow.pdbx_pH_range ? -# -_diffrn.ambient_environment ? -_diffrn.ambient_temp 100 -_diffrn.ambient_temp_details ? -_diffrn.ambient_temp_esd ? -_diffrn.crystal_id 1 -_diffrn.crystal_support ? -_diffrn.crystal_treatment ? -_diffrn.details ? -_diffrn.id 1 -_diffrn.ambient_pressure ? -_diffrn.ambient_pressure_esd ? -_diffrn.ambient_pressure_gt ? -_diffrn.ambient_pressure_lt ? -_diffrn.ambient_temp_gt ? -_diffrn.ambient_temp_lt ? -_diffrn.pdbx_serial_crystal_experiment N -# -_diffrn_detector.details ? -_diffrn_detector.detector PIXEL -_diffrn_detector.diffrn_id 1 -_diffrn_detector.type 'DECTRIS PILATUS3 R 200K-A' -_diffrn_detector.area_resol_mean ? -_diffrn_detector.dtime ? -_diffrn_detector.pdbx_frames_total ? -_diffrn_detector.pdbx_collection_time_total ? -_diffrn_detector.pdbx_collection_date 2020-08-24 -_diffrn_detector.pdbx_frequency ? -# -_diffrn_radiation.collimation ? -_diffrn_radiation.diffrn_id 1 -_diffrn_radiation.filter_edge ? -_diffrn_radiation.inhomogeneity ? -_diffrn_radiation.monochromator graphite -_diffrn_radiation.polarisn_norm ? -_diffrn_radiation.polarisn_ratio ? -_diffrn_radiation.probe ? -_diffrn_radiation.type ? -_diffrn_radiation.xray_symbol ? -_diffrn_radiation.wavelength_id 1 -_diffrn_radiation.pdbx_monochromatic_or_laue_m_l M -_diffrn_radiation.pdbx_wavelength_list ? -_diffrn_radiation.pdbx_wavelength ? -_diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' -_diffrn_radiation.pdbx_analyzer ? -_diffrn_radiation.pdbx_scattering_type x-ray -# -_diffrn_radiation_wavelength.id 1 -_diffrn_radiation_wavelength.wavelength 1.54184 -_diffrn_radiation_wavelength.wt 1.0 -# -_diffrn_source.current ? -_diffrn_source.details ? -_diffrn_source.diffrn_id 1 -_diffrn_source.power ? -_diffrn_source.size ? -_diffrn_source.source 'ROTATING ANODE' -_diffrn_source.target ? -_diffrn_source.type 'RIGAKU MICROMAX-007' -_diffrn_source.voltage ? -_diffrn_source.take-off_angle ? -_diffrn_source.pdbx_wavelength_list 1.54184 -_diffrn_source.pdbx_wavelength ? -_diffrn_source.pdbx_synchrotron_beamline ? -_diffrn_source.pdbx_synchrotron_site ? -# -_reflns.B_iso_Wilson_estimate ? -_reflns.entry_id 7FGZ -_reflns.data_reduction_details ? -_reflns.data_reduction_method ? -_reflns.d_resolution_high 2.200 -_reflns.d_resolution_low 19.330 -_reflns.details ? -_reflns.limit_h_max ? -_reflns.limit_h_min ? -_reflns.limit_k_max ? -_reflns.limit_k_min ? -_reflns.limit_l_max ? -_reflns.limit_l_min ? -_reflns.number_all ? -_reflns.number_obs 13669 -_reflns.observed_criterion ? -_reflns.observed_criterion_F_max ? -_reflns.observed_criterion_F_min ? -_reflns.observed_criterion_I_max ? -_reflns.observed_criterion_I_min ? -_reflns.observed_criterion_sigma_F ? -_reflns.observed_criterion_sigma_I ? -_reflns.percent_possible_obs 99.600 -_reflns.R_free_details ? -_reflns.Rmerge_F_all ? -_reflns.Rmerge_F_obs ? -_reflns.Friedel_coverage ? -_reflns.number_gt ? -_reflns.threshold_expression ? -_reflns.pdbx_redundancy 4.400 -_reflns.pdbx_Rmerge_I_obs 0.077 -_reflns.pdbx_Rmerge_I_all ? -_reflns.pdbx_Rsym_value ? -_reflns.pdbx_netI_over_av_sigmaI ? -_reflns.pdbx_netI_over_sigmaI 13.800 -_reflns.pdbx_res_netI_over_av_sigmaI_2 ? -_reflns.pdbx_res_netI_over_sigmaI_2 ? -_reflns.pdbx_chi_squared ? -_reflns.pdbx_scaling_rejects ? -_reflns.pdbx_d_res_high_opt ? -_reflns.pdbx_d_res_low_opt ? -_reflns.pdbx_d_res_opt_method ? -_reflns.phase_calculation_details ? -_reflns.pdbx_Rrim_I_all 0.087 -_reflns.pdbx_Rpim_I_all 0.039 -_reflns.pdbx_d_opt ? -_reflns.pdbx_number_measured_all ? -_reflns.pdbx_diffrn_id 1 -_reflns.pdbx_ordinal 1 -_reflns.pdbx_CC_half 0.996 -_reflns.pdbx_CC_star ? -_reflns.pdbx_R_split ? -_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[1] ? -_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[2] ? -_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[3] ? -_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[1] ? -_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[2] ? -_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[3] ? -_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[1] ? -_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[2] ? -_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[3] ? -_reflns.pdbx_aniso_diffraction_limit_1 ? -_reflns.pdbx_aniso_diffraction_limit_2 ? -_reflns.pdbx_aniso_diffraction_limit_3 ? -_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[1] ? -_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[2] ? -_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[3] ? -_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[1] ? -_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[2] ? -_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[3] ? -_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[1] ? -_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[2] ? -_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[3] ? -_reflns.pdbx_aniso_B_tensor_eigenvalue_1 ? -_reflns.pdbx_aniso_B_tensor_eigenvalue_2 ? -_reflns.pdbx_aniso_B_tensor_eigenvalue_3 ? -_reflns.pdbx_orthogonalization_convention ? -_reflns.pdbx_percent_possible_ellipsoidal ? -_reflns.pdbx_percent_possible_spherical ? -_reflns.pdbx_percent_possible_ellipsoidal_anomalous ? -_reflns.pdbx_percent_possible_spherical_anomalous ? -_reflns.pdbx_redundancy_anomalous ? -_reflns.pdbx_CC_half_anomalous ? -_reflns.pdbx_absDiff_over_sigma_anomalous ? -_reflns.pdbx_percent_possible_anomalous ? -_reflns.pdbx_observed_signal_threshold ? -_reflns.pdbx_signal_type ? -_reflns.pdbx_signal_details ? -_reflns.pdbx_signal_software_id ? -# -loop_ -_reflns_shell.d_res_high -_reflns_shell.d_res_low -_reflns_shell.meanI_over_sigI_all -_reflns_shell.meanI_over_sigI_obs -_reflns_shell.number_measured_all -_reflns_shell.number_measured_obs -_reflns_shell.number_possible -_reflns_shell.number_unique_all -_reflns_shell.number_unique_obs -_reflns_shell.percent_possible_all -_reflns_shell.percent_possible_obs -_reflns_shell.Rmerge_F_all -_reflns_shell.Rmerge_F_obs -_reflns_shell.Rmerge_I_all -_reflns_shell.Rmerge_I_obs -_reflns_shell.meanI_over_sigI_gt -_reflns_shell.meanI_over_uI_all -_reflns_shell.meanI_over_uI_gt -_reflns_shell.number_measured_gt -_reflns_shell.number_unique_gt -_reflns_shell.percent_possible_gt -_reflns_shell.Rmerge_F_gt -_reflns_shell.Rmerge_I_gt -_reflns_shell.pdbx_redundancy -_reflns_shell.pdbx_Rsym_value -_reflns_shell.pdbx_chi_squared -_reflns_shell.pdbx_netI_over_sigmaI_all -_reflns_shell.pdbx_netI_over_sigmaI_obs -_reflns_shell.pdbx_Rrim_I_all -_reflns_shell.pdbx_Rpim_I_all -_reflns_shell.pdbx_rejects -_reflns_shell.pdbx_ordinal -_reflns_shell.pdbx_diffrn_id -_reflns_shell.pdbx_CC_half -_reflns_shell.pdbx_CC_star -_reflns_shell.pdbx_R_split -_reflns_shell.pdbx_percent_possible_ellipsoidal -_reflns_shell.pdbx_percent_possible_spherical -_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous -_reflns_shell.pdbx_percent_possible_spherical_anomalous -_reflns_shell.pdbx_redundancy_anomalous -_reflns_shell.pdbx_CC_half_anomalous -_reflns_shell.pdbx_absDiff_over_sigma_anomalous -_reflns_shell.pdbx_percent_possible_anomalous -2.200 2.270 ? ? 3025 ? ? ? 1247 98.200 ? ? ? ? 0.236 ? ? ? ? ? ? ? ? 2.400 ? ? ? 3.700 0.303 0.187 ? 1 1 0.865 ? ? ? ? ? ? ? ? ? -? -8.800 19.320 ? ? 1002 ? ? ? 236 90.900 ? ? ? ? 0.033 ? ? ? ? ? ? ? ? 4.200 ? ? ? 26.900 0.037 0.017 ? 2 1 0.998 ? ? ? ? ? ? ? ? ? -? -# -_refine.aniso_B[1][1] -1.1700 -_refine.aniso_B[1][2] -0.0000 -_refine.aniso_B[1][3] -0.0000 -_refine.aniso_B[2][2] -1.1600 -_refine.aniso_B[2][3] 0.0000 -_refine.aniso_B[3][3] 2.3300 -_refine.B_iso_max 83.780 -_refine.B_iso_mean 18.5850 -_refine.B_iso_min 5.150 -_refine.correlation_coeff_Fo_to_Fc 0.9520 -_refine.correlation_coeff_Fo_to_Fc_free 0.9210 -_refine.details -'HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY' -_refine.diff_density_max ? -_refine.diff_density_max_esd ? -_refine.diff_density_min ? -_refine.diff_density_min_esd ? -_refine.diff_density_rms ? -_refine.diff_density_rms_esd ? -_refine.entry_id 7FGZ -_refine.pdbx_refine_id 'X-RAY DIFFRACTION' -_refine.ls_abs_structure_details ? -_refine.ls_abs_structure_Flack ? -_refine.ls_abs_structure_Flack_esd ? -_refine.ls_abs_structure_Rogers ? -_refine.ls_abs_structure_Rogers_esd ? -_refine.ls_d_res_high 2.2000 -_refine.ls_d_res_low 19.3200 -_refine.ls_extinction_coef ? -_refine.ls_extinction_coef_esd ? -_refine.ls_extinction_expression ? -_refine.ls_extinction_method ? -_refine.ls_goodness_of_fit_all ? -_refine.ls_goodness_of_fit_all_esd ? -_refine.ls_goodness_of_fit_obs ? -_refine.ls_goodness_of_fit_obs_esd ? -_refine.ls_hydrogen_treatment ? -_refine.ls_matrix_type ? -_refine.ls_number_constraints ? -_refine.ls_number_parameters ? -_refine.ls_number_reflns_all ? -_refine.ls_number_reflns_obs 12936 -_refine.ls_number_reflns_R_free 698 -_refine.ls_number_reflns_R_work ? -_refine.ls_number_restraints ? -_refine.ls_percent_reflns_obs 99.4300 -_refine.ls_percent_reflns_R_free 5.1000 -_refine.ls_R_factor_all ? -_refine.ls_R_factor_obs 0.1640 -_refine.ls_R_factor_R_free 0.2089 -_refine.ls_R_factor_R_free_error ? -_refine.ls_R_factor_R_free_error_details ? -_refine.ls_R_factor_R_work 0.1615 -_refine.ls_R_Fsqd_factor_obs ? -_refine.ls_R_I_factor_obs ? -_refine.ls_redundancy_reflns_all ? -_refine.ls_redundancy_reflns_obs ? -_refine.ls_restrained_S_all ? -_refine.ls_restrained_S_obs ? -_refine.ls_shift_over_esd_max ? -_refine.ls_shift_over_esd_mean ? -_refine.ls_structure_factor_coef ? -_refine.ls_weighting_details ? -_refine.ls_weighting_scheme ? -_refine.ls_wR_factor_all ? -_refine.ls_wR_factor_obs ? -_refine.ls_wR_factor_R_free ? -_refine.ls_wR_factor_R_work ? -_refine.occupancy_max ? -_refine.occupancy_min ? -_refine.solvent_model_details MASK -_refine.solvent_model_param_bsol ? -_refine.solvent_model_param_ksol ? -_refine.pdbx_R_complete ? -_refine.ls_R_factor_gt ? -_refine.ls_goodness_of_fit_gt ? -_refine.ls_goodness_of_fit_ref ? -_refine.ls_shift_over_su_max ? -_refine.ls_shift_over_su_max_lt ? -_refine.ls_shift_over_su_mean ? -_refine.ls_shift_over_su_mean_lt ? -_refine.pdbx_ls_sigma_I ? -_refine.pdbx_ls_sigma_F 0.000 -_refine.pdbx_ls_sigma_Fsqd ? -_refine.pdbx_data_cutoff_high_absF ? -_refine.pdbx_data_cutoff_high_rms_absF ? -_refine.pdbx_data_cutoff_low_absF ? -_refine.pdbx_isotropic_thermal_model ? -_refine.pdbx_ls_cross_valid_method THROUGHOUT -_refine.pdbx_method_to_determine_struct 'MOLECULAR REPLACEMENT' -_refine.pdbx_starting_model 3wz1 -_refine.pdbx_stereochemistry_target_values 'MAXIMUM LIKELIHOOD' -_refine.pdbx_R_Free_selection_details RANDOM -_refine.pdbx_stereochem_target_val_spec_case ? -_refine.pdbx_overall_ESU_R 0.2970 -_refine.pdbx_overall_ESU_R_Free 0.2000 -_refine.pdbx_solvent_vdw_probe_radii 1.2000 -_refine.pdbx_solvent_ion_probe_radii 0.8000 -_refine.pdbx_solvent_shrinkage_radii 0.8000 -_refine.pdbx_real_space_R ? -_refine.pdbx_density_correlation ? -_refine.pdbx_pd_number_of_powder_patterns ? -_refine.pdbx_pd_number_of_points ? -_refine.pdbx_pd_meas_number_of_points ? -_refine.pdbx_pd_proc_ls_prof_R_factor ? -_refine.pdbx_pd_proc_ls_prof_wR_factor ? -_refine.pdbx_pd_Marquardt_correlation_coeff ? -_refine.pdbx_pd_Fsqrd_R_factor ? -_refine.pdbx_pd_ls_matrix_band_width ? -_refine.pdbx_overall_phase_error ? -_refine.pdbx_overall_SU_R_free_Cruickshank_DPI ? -_refine.pdbx_overall_SU_R_free_Blow_DPI ? -_refine.pdbx_overall_SU_R_Blow_DPI ? -_refine.pdbx_TLS_residual_ADP_flag ? -_refine.pdbx_diffrn_id 1 -_refine.overall_SU_B 5.6030 -_refine.overall_SU_ML 0.1400 -_refine.overall_SU_R_Cruickshank_DPI ? -_refine.overall_SU_R_free ? -_refine.overall_FOM_free_R_set ? -_refine.overall_FOM_work_R_set ? -_refine.pdbx_average_fsc_overall ? -_refine.pdbx_average_fsc_work ? -_refine.pdbx_average_fsc_free ? -# -_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' -_refine_hist.cycle_id final -_refine_hist.details ? -_refine_hist.d_res_high 2.2000 -_refine_hist.d_res_low 19.3200 -_refine_hist.number_atoms_solvent 178 -_refine_hist.number_atoms_total 2357 -_refine_hist.number_reflns_all ? -_refine_hist.number_reflns_obs ? -_refine_hist.number_reflns_R_free ? -_refine_hist.number_reflns_R_work ? -_refine_hist.R_factor_all ? -_refine_hist.R_factor_obs ? -_refine_hist.R_factor_R_free ? -_refine_hist.R_factor_R_work ? -_refine_hist.pdbx_number_residues_total 260 -_refine_hist.pdbx_B_iso_mean_ligand 45.56 -_refine_hist.pdbx_B_iso_mean_solvent 23.79 -_refine_hist.pdbx_number_atoms_protein 2148 -_refine_hist.pdbx_number_atoms_nucleic_acid 0 -_refine_hist.pdbx_number_atoms_ligand 31 -_refine_hist.pdbx_number_atoms_lipid ? -_refine_hist.pdbx_number_atoms_carb ? -_refine_hist.pdbx_pseudo_atom_details ? -# -loop_ -_refine_ls_restr.pdbx_refine_id -_refine_ls_restr.criterion -_refine_ls_restr.dev_ideal -_refine_ls_restr.dev_ideal_target -_refine_ls_restr.number -_refine_ls_restr.rejects -_refine_ls_restr.type -_refine_ls_restr.weight -_refine_ls_restr.pdbx_restraint_function -'X-RAY DIFFRACTION' ? 0.009 0.013 2237 ? r_bond_refined_d ? ? -'X-RAY DIFFRACTION' ? 0.001 0.017 2032 ? r_bond_other_d ? ? -'X-RAY DIFFRACTION' ? 1.605 1.669 3021 ? r_angle_refined_deg ? ? -'X-RAY DIFFRACTION' ? 1.284 1.617 4753 ? r_angle_other_deg ? ? -'X-RAY DIFFRACTION' ? 9.489 5.000 259 ? r_dihedral_angle_1_deg ? ? -'X-RAY DIFFRACTION' ? 34.111 23.475 118 ? r_dihedral_angle_2_deg ? ? -'X-RAY DIFFRACTION' ? 14.946 15.000 400 ? r_dihedral_angle_3_deg ? ? -'X-RAY DIFFRACTION' ? 21.466 15.000 9 ? r_dihedral_angle_4_deg ? ? -'X-RAY DIFFRACTION' ? 0.081 0.200 282 ? r_chiral_restr ? ? -'X-RAY DIFFRACTION' ? 0.007 0.020 2428 ? r_gen_planes_refined ? ? -'X-RAY DIFFRACTION' ? 0.001 0.020 467 ? r_gen_planes_other ? ? -# -_refine_ls_shell.pdbx_refine_id 'X-RAY DIFFRACTION' -_refine_ls_shell.d_res_high 2.2000 -_refine_ls_shell.d_res_low 2.2570 -_refine_ls_shell.number_reflns_all 989 -_refine_ls_shell.number_reflns_obs ? -_refine_ls_shell.number_reflns_R_free 51 -_refine_ls_shell.number_reflns_R_work 938 -_refine_ls_shell.percent_reflns_obs 97.6300 -_refine_ls_shell.percent_reflns_R_free ? -_refine_ls_shell.R_factor_all ? -_refine_ls_shell.R_factor_obs ? -_refine_ls_shell.R_factor_R_free 0.2990 -_refine_ls_shell.R_factor_R_free_error 0.0000 -_refine_ls_shell.R_factor_R_work 0.2060 -_refine_ls_shell.redundancy_reflns_all ? -_refine_ls_shell.redundancy_reflns_obs ? -_refine_ls_shell.wR_factor_all ? -_refine_ls_shell.wR_factor_obs ? -_refine_ls_shell.wR_factor_R_free ? -_refine_ls_shell.wR_factor_R_work ? -_refine_ls_shell.pdbx_R_complete ? -_refine_ls_shell.pdbx_total_number_of_bins_used 20 -_refine_ls_shell.pdbx_phase_error ? -_refine_ls_shell.pdbx_fsc_work ? -_refine_ls_shell.pdbx_fsc_free ? -# -_struct.entry_id 7FGZ -_struct.title 'Marine bacterial GH16 hydrolase' -_struct.pdbx_model_details ? -_struct.pdbx_formula_weight ? -_struct.pdbx_formula_weight_method ? -_struct.pdbx_model_type_details ? -_struct.pdbx_CASP_flag N -# -_struct_keywords.entry_id 7FGZ -_struct_keywords.text 'Glycoside hydrolase, HYDROLASE' -_struct_keywords.pdbx_keywords HYDROLASE -# -loop_ -_struct_asym.id -_struct_asym.pdbx_blank_PDB_chainid_flag -_struct_asym.pdbx_modified -_struct_asym.entity_id -_struct_asym.details -A N N 1 ? -B N N 2 ? -C N N 3 ? -D N N 3 ? -E N N 4 ? -# -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 AA1 LYS A 4 ? VAL A 8 ? LYS A 22 VAL A 26 5 ? 5 -HELX_P HELX_P2 AA2 PRO A 11 ? GLN A 16 ? PRO A 29 GLN A 34 1 ? 6 -HELX_P HELX_P3 AA3 LYS A 24 ? SER A 27 ? LYS A 42 SER A 45 5 ? 4 -HELX_P HELX_P4 AA4 ASN A 36 ? LYS A 42 ? ASN A 54 LYS A 60 1 ? 7 -HELX_P HELX_P5 AA5 ASP A 137 ? SER A 139 ? ASP A 155 SER A 157 5 ? 3 -HELX_P HELX_P6 AA6 PHE A 172 ? GLN A 176 ? PHE A 190 GLN A 194 5 ? 5 -HELX_P HELX_P7 AA7 HIS A 227 ? LYS A 232 ? HIS A 245 LYS A 250 1 ? 6 -HELX_P HELX_P8 AA8 THR A 238 ? ASP A 244 ? THR A 256 ASP A 262 1 ? 7 -# -_struct_conf_type.id HELX_P -_struct_conf_type.criteria ? -_struct_conf_type.reference ? -# -loop_ -_struct_conn.id -_struct_conn.conn_type_id -_struct_conn.pdbx_leaving_atom_flag -_struct_conn.pdbx_PDB_id -_struct_conn.ptnr1_label_asym_id -_struct_conn.ptnr1_label_comp_id -_struct_conn.ptnr1_label_seq_id -_struct_conn.ptnr1_label_atom_id -_struct_conn.pdbx_ptnr1_label_alt_id -_struct_conn.pdbx_ptnr1_PDB_ins_code -_struct_conn.pdbx_ptnr1_standard_comp_id -_struct_conn.ptnr1_symmetry -_struct_conn.ptnr2_label_asym_id -_struct_conn.ptnr2_label_comp_id -_struct_conn.ptnr2_label_seq_id -_struct_conn.ptnr2_label_atom_id -_struct_conn.pdbx_ptnr2_label_alt_id -_struct_conn.pdbx_ptnr2_PDB_ins_code -_struct_conn.ptnr1_auth_asym_id -_struct_conn.ptnr1_auth_comp_id -_struct_conn.ptnr1_auth_seq_id -_struct_conn.ptnr2_auth_asym_id -_struct_conn.ptnr2_auth_comp_id -_struct_conn.ptnr2_auth_seq_id -_struct_conn.ptnr2_symmetry -_struct_conn.pdbx_ptnr3_label_atom_id -_struct_conn.pdbx_ptnr3_label_seq_id -_struct_conn.pdbx_ptnr3_label_comp_id -_struct_conn.pdbx_ptnr3_label_asym_id -_struct_conn.pdbx_ptnr3_label_alt_id -_struct_conn.pdbx_ptnr3_PDB_ins_code -_struct_conn.details -_struct_conn.pdbx_dist_value -_struct_conn.pdbx_value_order -_struct_conn.pdbx_role -metalc1 metalc ? ? A ASP 29 O ? ? ? 1_555 B CA . CA ? ? A ASP 47 A CA 301 1_555 ? ? ? ? ? ? ? 2.289 ? ? -metalc2 metalc ? ? A ASN 31 OD1 ? ? ? 1_555 B CA . CA ? ? A ASN 49 A CA 301 1_555 ? ? ? ? ? ? ? 2.398 ? ? -metalc3 metalc ? ? A GLY 69 O ? ? ? 1_555 B CA . CA ? ? A GLY 87 A CA 301 1_555 ? ? ? ? ? ? ? 2.312 ? ? -metalc4 metalc ? ? A ASP 253 O ? ? ? 1_555 B CA . CA ? ? A ASP 271 A CA 301 1_555 ? ? ? ? ? ? ? 2.377 ? ? -metalc5 metalc ? ? A ASP 253 OD1 ? ? ? 1_555 B CA . CA ? ? A ASP 271 A CA 301 1_555 ? ? ? ? ? ? ? 2.342 ? ? -metalc6 metalc ? ? B CA . CA ? ? ? 1_555 E HOH . O ? ? A CA 301 A HOH 431 1_555 ? ? ? ? ? ? ? 2.501 ? ? -metalc7 metalc ? ? B CA . CA ? ? ? 1_555 E HOH . O ? ? A CA 301 A HOH 489 1_555 ? ? ? ? ? ? ? 2.540 ? ? -# -_struct_conn_type.id metalc -_struct_conn_type.criteria ? -_struct_conn_type.reference ? -# -loop_ -_struct_mon_prot_cis.pdbx_id -_struct_mon_prot_cis.label_comp_id -_struct_mon_prot_cis.label_seq_id -_struct_mon_prot_cis.label_asym_id -_struct_mon_prot_cis.label_alt_id -_struct_mon_prot_cis.pdbx_PDB_ins_code -_struct_mon_prot_cis.auth_comp_id -_struct_mon_prot_cis.auth_seq_id -_struct_mon_prot_cis.auth_asym_id -_struct_mon_prot_cis.pdbx_label_comp_id_2 -_struct_mon_prot_cis.pdbx_label_seq_id_2 -_struct_mon_prot_cis.pdbx_label_asym_id_2 -_struct_mon_prot_cis.pdbx_PDB_ins_code_2 -_struct_mon_prot_cis.pdbx_auth_comp_id_2 -_struct_mon_prot_cis.pdbx_auth_seq_id_2 -_struct_mon_prot_cis.pdbx_auth_asym_id_2 -_struct_mon_prot_cis.pdbx_PDB_model_num -_struct_mon_prot_cis.pdbx_omega_angle -1 PRO 79 A . ? PRO 97 A PRO 80 A ? PRO 98 A 1 7.60 -2 TYR 96 A . ? TYR 114 A PRO 97 A ? PRO 115 A 1 -8.67 -# -loop_ -_struct_sheet.id -_struct_sheet.type -_struct_sheet.number_strands -_struct_sheet.details -AA1 ? 4 ? -AA2 ? 6 ? -AA3 ? 7 ? -AA4 ? 7 ? -AA5 ? 3 ? -# -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 -AA1 1 2 ? anti-parallel -AA1 2 3 ? anti-parallel -AA1 3 4 ? anti-parallel -AA2 1 2 ? anti-parallel -AA2 2 3 ? anti-parallel -AA2 3 4 ? anti-parallel -AA2 4 5 ? anti-parallel -AA2 5 6 ? anti-parallel -AA3 1 2 ? anti-parallel -AA3 2 3 ? anti-parallel -AA3 3 4 ? anti-parallel -AA3 4 5 ? anti-parallel -AA3 5 6 ? anti-parallel -AA3 6 7 ? anti-parallel -AA4 1 2 ? anti-parallel -AA4 2 3 ? anti-parallel -AA4 3 4 ? anti-parallel -AA4 4 5 ? anti-parallel -AA4 5 6 ? anti-parallel -AA4 6 7 ? anti-parallel -AA5 1 2 ? parallel -AA5 2 3 ? 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 -AA1 1 TRP A 20 ? VAL A 22 ? TRP A 38 VAL A 40 -AA1 2 MET A 250 ? PRO A 260 ? MET A 268 PRO A 278 -AA1 3 ASN A 70 ? ILE A 73 ? ASN A 88 ILE A 91 -AA1 4 SER A 64 ? LYS A 67 ? SER A 82 LYS A 85 -AA2 1 TRP A 20 ? VAL A 22 ? TRP A 38 VAL A 40 -AA2 2 MET A 250 ? PRO A 260 ? MET A 268 PRO A 278 -AA2 3 ALA A 98 ? LYS A 105 ? ALA A 116 LYS A 123 -AA2 4 HIS A 178 ? TRP A 184 ? HIS A 196 TRP A 202 -AA2 5 HIS A 189 ? LEU A 194 ? HIS A 207 LEU A 212 -AA2 6 THR A 197 ? THR A 203 ? THR A 215 THR A 221 -AA3 1 TRP A 43 ? LYS A 44 ? TRP A 61 LYS A 62 -AA3 2 VAL A 87 ? SER A 90 ? VAL A 105 SER A 108 -AA3 3 LEU A 219 ? GLU A 225 ? LEU A 237 GLU A 243 -AA3 4 SER A 112 ? ILE A 118 ? SER A 130 ILE A 136 -AA3 5 LEU A 124 ? TYR A 132 ? LEU A 142 TYR A 150 -AA3 6 LYS A 141 ? GLN A 150 ? LYS A 159 GLN A 168 -AA3 7 LYS A 155 ? ASP A 156 ? LYS A 173 ASP A 174 -AA4 1 TRP A 43 ? LYS A 44 ? TRP A 61 LYS A 62 -AA4 2 VAL A 87 ? SER A 90 ? VAL A 105 SER A 108 -AA4 3 LEU A 219 ? GLU A 225 ? LEU A 237 GLU A 243 -AA4 4 SER A 112 ? ILE A 118 ? SER A 130 ILE A 136 -AA4 5 LEU A 124 ? TYR A 132 ? LEU A 142 TYR A 150 -AA4 6 LYS A 141 ? GLN A 150 ? LYS A 159 GLN A 168 -AA4 7 LYS A 163 ? THR A 166 ? LYS A 181 THR A 184 -AA5 1 SER A 57 ? PHE A 59 ? SER A 75 PHE A 77 -AA5 2 LYS A 82 ? CYS A 85 ? LYS A 100 CYS A 103 -AA5 3 ALA A 75 ? LYS A 78 ? ALA A 93 LYS A 96 -# -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 -AA1 1 2 N LYS A 21 ? N LYS A 39 O LYS A 259 ? O LYS A 277 -AA1 2 3 O MET A 250 ? O MET A 268 N ILE A 73 ? N ILE A 91 -AA1 3 4 O GLU A 72 ? O GLU A 90 N ILE A 65 ? N ILE A 83 -AA2 1 2 N LYS A 21 ? N LYS A 39 O LYS A 259 ? O LYS A 277 -AA2 2 3 O TRP A 254 ? O TRP A 272 N LYS A 103 ? N LYS A 121 -AA2 3 4 N MET A 100 ? N MET A 118 O CYS A 182 ? O CYS A 200 -AA2 4 5 N HIS A 183 ? N HIS A 201 O ASP A 191 ? O ASP A 209 -AA2 5 6 N PHE A 192 ? N PHE A 210 O VAL A 199 ? O VAL A 217 -AA3 1 2 N LYS A 44 ? N LYS A 62 O SER A 89 ? O SER A 107 -AA3 2 3 N ILE A 88 ? N ILE A 106 O ILE A 222 ? O ILE A 240 -AA3 3 4 O GLU A 225 ? O GLU A 243 N SER A 112 ? N SER A 130 -AA3 4 5 N PHE A 115 ? N PHE A 133 O ASN A 129 ? O ASN A 147 -AA3 5 6 N ASP A 127 ? N ASP A 145 O ASN A 145 ? O ASN A 163 -AA3 6 7 N GLN A 150 ? N GLN A 168 O LYS A 155 ? O LYS A 173 -AA4 1 2 N LYS A 44 ? N LYS A 62 O SER A 89 ? O SER A 107 -AA4 2 3 N ILE A 88 ? N ILE A 106 O ILE A 222 ? O ILE A 240 -AA4 3 4 O GLU A 225 ? O GLU A 243 N SER A 112 ? N SER A 130 -AA4 4 5 N PHE A 115 ? N PHE A 133 O ASN A 129 ? O ASN A 147 -AA4 5 6 N ASP A 127 ? N ASP A 145 O ASN A 145 ? O ASN A 163 -AA4 6 7 N MET A 142 ? N MET A 160 O TYR A 165 ? O TYR A 183 -AA5 1 2 N HIS A 58 ? N HIS A 76 O VAL A 83 ? O VAL A 101 -AA5 2 3 O LYS A 82 ? O LYS A 100 N LYS A 78 ? N LYS A 96 -# -_atom_sites.entry_id 7FGZ -_atom_sites.Cartn_transf_matrix[1][1] ? -_atom_sites.Cartn_transf_matrix[1][2] ? -_atom_sites.Cartn_transf_matrix[1][3] ? -_atom_sites.Cartn_transf_matrix[2][1] ? -_atom_sites.Cartn_transf_matrix[2][2] ? -_atom_sites.Cartn_transf_matrix[2][3] ? -_atom_sites.Cartn_transf_matrix[3][1] ? -_atom_sites.Cartn_transf_matrix[3][2] ? -_atom_sites.Cartn_transf_matrix[3][3] ? -_atom_sites.Cartn_transf_vector[1] ? -_atom_sites.Cartn_transf_vector[2] ? -_atom_sites.Cartn_transf_vector[3] ? -_atom_sites.fract_transf_matrix[1][1] 0.024722 -_atom_sites.fract_transf_matrix[1][2] 0.000000 -_atom_sites.fract_transf_matrix[1][3] 0.000000 -_atom_sites.fract_transf_matrix[2][1] -0.000000 -_atom_sites.fract_transf_matrix[2][2] 0.012938 -_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] 0.012141 -_atom_sites.fract_transf_vector[1] 0.000000 -_atom_sites.fract_transf_vector[2] 0.000000 -_atom_sites.fract_transf_vector[3] 0.000000 -_atom_sites.solution_primary ? -_atom_sites.solution_secondary ? -_atom_sites.solution_hydrogens ? -_atom_sites.special_details ? -# -loop_ -_atom_type.symbol -C -CA -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 . GLN A 1 2 ? -18.082 -28.823 31.183 1.00 41.58 ? 20 GLN A N 1 -ATOM 2 C CA . GLN A 1 2 ? -16.797 -29.432 30.761 1.00 41.21 ? 20 GLN A CA 1 -ATOM 3 C C . GLN A 1 2 ? -15.657 -28.628 31.403 1.00 36.36 ? 20 GLN A C 1 -ATOM 4 O O . GLN A 1 2 ? -15.371 -28.883 32.602 1.00 39.17 ? 20 GLN A O 1 -ATOM 5 C CB . GLN A 1 2 ? -16.738 -29.502 29.228 1.00 45.88 ? 20 GLN A CB 1 -ATOM 6 C CG . GLN A 1 2 ? -15.429 -30.044 28.665 1.00 47.68 ? 20 GLN A CG 1 -ATOM 7 C CD . GLN A 1 2 ? -15.403 -31.546 28.708 1.00 48.94 ? 20 GLN A CD 1 -ATOM 8 O OE1 . GLN A 1 2 ? -15.889 -32.166 29.651 1.00 54.22 ? 20 GLN A OE1 1 -ATOM 9 N NE2 . GLN A 1 2 ? -14.858 -32.139 27.661 1.00 50.52 ? 20 GLN A NE2 1 -ATOM 10 N N . GLU A 1 3 ? -15.065 -27.668 30.679 1.00 26.79 ? 21 GLU A N 1 -ATOM 11 C CA . GLU A 1 3 ? -13.831 -26.971 31.128 1.00 23.75 ? 21 GLU A CA 1 -ATOM 12 C C . GLU A 1 3 ? -14.126 -25.509 31.443 1.00 22.64 ? 21 GLU A C 1 -ATOM 13 O O . GLU A 1 3 ? -14.839 -24.844 30.649 1.00 21.94 ? 21 GLU A O 1 -ATOM 14 C CB . GLU A 1 3 ? -12.731 -27.027 30.070 1.00 22.74 ? 21 GLU A CB 1 -ATOM 15 C CG . GLU A 1 3 ? -11.343 -26.705 30.613 1.00 20.39 ? 21 GLU A CG 1 -ATOM 16 C CD . GLU A 1 3 ? -10.299 -26.696 29.516 1.00 18.53 ? 21 GLU A CD 1 -ATOM 17 O OE1 . GLU A 1 3 ? -10.501 -25.953 28.534 1.00 15.13 ? 21 GLU A OE1 1 -ATOM 18 O OE2 . GLU A 1 3 ? -9.307 -27.466 29.628 1.00 18.01 ? 21 GLU A OE2 1 -ATOM 19 N N . LYS A 1 4 ? -13.547 -25.037 32.544 1.00 21.34 ? 22 LYS A N 1 -ATOM 20 C CA . LYS A 1 4 ? -13.519 -23.614 32.948 1.00 21.90 ? 22 LYS A CA 1 -ATOM 21 C C . LYS A 1 4 ? -12.102 -23.084 32.700 1.00 20.82 ? 22 LYS A C 1 -ATOM 22 O O . LYS A 1 4 ? -11.132 -23.844 32.905 1.00 20.37 ? 22 LYS A O 1 -ATOM 23 C CB . LYS A 1 4 ? -13.918 -23.495 34.420 1.00 23.68 ? 22 LYS A CB 1 -ATOM 24 C CG . LYS A 1 4 ? -15.199 -24.213 34.799 1.00 24.65 ? 22 LYS A CG 1 -ATOM 25 C CD . LYS A 1 4 ? -16.117 -23.372 35.621 1.00 27.98 ? 22 LYS A CD 1 -ATOM 26 C CE . LYS A 1 4 ? -15.607 -23.144 37.025 1.00 31.52 ? 22 LYS A CE 1 -ATOM 27 N NZ . LYS A 1 4 ? -15.329 -24.421 37.722 1.00 33.81 ? 22 LYS A NZ 1 -ATOM 28 N N . TYR A 1 5 ? -11.962 -21.825 32.291 1.00 19.09 ? 23 TYR A N 1 -ATOM 29 C CA . TYR A 1 5 ? -10.640 -21.255 31.933 1.00 17.23 ? 23 TYR A CA 1 -ATOM 30 C C . TYR A 1 5 ? -9.714 -21.245 33.157 1.00 18.80 ? 23 TYR A C 1 -ATOM 31 O O . TYR A 1 5 ? -8.512 -21.381 32.949 1.00 19.32 ? 23 TYR A O 1 -ATOM 32 C CB . TYR A 1 5 ? -10.801 -19.895 31.259 1.00 15.73 ? 23 TYR A CB 1 -ATOM 33 C CG . TYR A 1 5 ? -11.295 -18.792 32.153 1.00 14.88 ? 23 TYR A CG 1 -ATOM 34 C CD1 . TYR A 1 5 ? -10.463 -18.184 33.077 1.00 14.83 ? 23 TYR A CD1 1 -ATOM 35 C CD2 . TYR A 1 5 ? -12.603 -18.349 32.064 1.00 14.69 ? 23 TYR A CD2 1 -ATOM 36 C CE1 . TYR A 1 5 ? -10.941 -17.205 33.935 1.00 15.03 ? 23 TYR A CE1 1 -ATOM 37 C CE2 . TYR A 1 5 ? -13.070 -17.321 32.855 1.00 14.51 ? 23 TYR A CE2 1 -ATOM 38 C CZ . TYR A 1 5 ? -12.247 -16.770 33.813 1.00 14.71 ? 23 TYR A CZ 1 -ATOM 39 O OH . TYR A 1 5 ? -12.735 -15.772 34.599 1.00 16.75 ? 23 TYR A OH 1 -ATOM 40 N N . LYS A 1 6 ? -10.231 -21.175 34.391 1.00 21.44 ? 24 LYS A N 1 -ATOM 41 C CA . LYS A 1 6 ? -9.405 -21.039 35.630 1.00 23.16 ? 24 LYS A CA 1 -ATOM 42 C C . LYS A 1 6 ? -8.598 -22.314 35.928 1.00 22.43 ? 24 LYS A C 1 -ATOM 43 O O . LYS A 1 6 ? -7.585 -22.222 36.644 1.00 21.37 ? 24 LYS A O 1 -ATOM 44 C CB . LYS A 1 6 ? -10.285 -20.666 36.831 1.00 26.79 ? 24 LYS A CB 1 -ATOM 45 C CG . LYS A 1 6 ? -9.815 -19.407 37.541 1.00 29.20 ? 24 LYS A CG 1 -ATOM 46 C CD . LYS A 1 6 ? -10.688 -18.975 38.687 1.00 32.90 ? 24 LYS A CD 1 -ATOM 47 C CE . LYS A 1 6 ? -9.886 -18.297 39.781 1.00 34.91 ? 24 LYS A CE 1 -ATOM 48 N NZ . LYS A 1 6 ? -10.736 -17.379 40.578 1.00 37.29 ? 24 LYS A NZ 1 -ATOM 49 N N . ASP A 1 7 ? -9.015 -23.464 35.404 1.00 21.60 ? 25 ASP A N 1 -ATOM 50 C CA . ASP A 1 7 ? -8.400 -24.772 35.722 1.00 21.32 ? 25 ASP A CA 1 -ATOM 51 C C . ASP A 1 7 ? -7.240 -25.028 34.765 1.00 20.87 ? 25 ASP A C 1 -ATOM 52 O O . ASP A 1 7 ? -6.428 -25.906 35.046 1.00 20.54 ? 25 ASP A O 1 -ATOM 53 C CB . ASP A 1 7 ? -9.454 -25.870 35.652 1.00 22.78 ? 25 ASP A CB 1 -ATOM 54 C CG . ASP A 1 7 ? -10.477 -25.748 36.765 1.00 24.33 ? 25 ASP A CG 1 -ATOM 55 O OD1 . ASP A 1 7 ? -10.087 -25.279 37.871 1.00 26.97 ? 25 ASP A OD1 1 -ATOM 56 O OD2 . ASP A 1 7 ? -11.627 -26.127 36.527 1.00 21.95 ? 25 ASP A OD2 1 -ATOM 57 N N . VAL A 1 8 ? -7.135 -24.243 33.695 1.00 19.81 ? 26 VAL A N 1 -ATOM 58 C CA . VAL A 1 8 ? -6.068 -24.441 32.675 1.00 17.89 ? 26 VAL A CA 1 -ATOM 59 C C . VAL A 1 8 ? -4.814 -23.678 33.102 1.00 16.61 ? 26 VAL A C 1 -ATOM 60 O O . VAL A 1 8 ? -4.885 -22.468 33.325 1.00 15.67 ? 26 VAL A O 1 -ATOM 61 C CB . VAL A 1 8 ? -6.559 -24.035 31.288 1.00 16.71 ? 26 VAL A CB 1 -ATOM 62 C CG1 . VAL A 1 8 ? -5.578 -24.478 30.222 1.00 16.66 ? 26 VAL A CG1 1 -ATOM 63 C CG2 . VAL A 1 8 ? -7.955 -24.587 31.055 1.00 17.16 ? 26 VAL A CG2 1 -ATOM 64 N N . LEU A 1 9 ? -3.706 -24.400 33.213 1.00 16.72 ? 27 LEU A N 1 -ATOM 65 C CA . LEU A 1 9 ? -2.415 -23.871 33.687 1.00 17.95 ? 27 LEU A CA 1 -ATOM 66 C C . LEU A 1 9 ? -1.927 -22.825 32.689 1.00 17.80 ? 27 LEU A C 1 -ATOM 67 O O . LEU A 1 9 ? -2.204 -23.001 31.481 1.00 17.35 ? 27 LEU A O 1 -ATOM 68 C CB . LEU A 1 9 ? -1.432 -25.033 33.802 1.00 19.79 ? 27 LEU A CB 1 -ATOM 69 C CG . LEU A 1 9 ? -1.724 -26.027 34.927 1.00 21.43 ? 27 LEU A CG 1 -ATOM 70 C CD1 . LEU A 1 9 ? -0.653 -27.107 34.977 1.00 22.40 ? 27 LEU A CD1 1 -ATOM 71 C CD2 . LEU A 1 9 ? -1.854 -25.318 36.275 1.00 21.96 ? 27 LEU A CD2 1 -ATOM 72 N N . LEU A 1 10 ? -1.191 -21.824 33.173 1.00 16.43 ? 28 LEU A N 1 -ATOM 73 C CA . LEU A 1 10 ? -0.468 -20.879 32.298 1.00 18.55 ? 28 LEU A CA 1 -ATOM 74 C C . LEU A 1 10 ? 0.806 -21.537 31.783 1.00 18.33 ? 28 LEU A C 1 -ATOM 75 O O . LEU A 1 10 ? 1.338 -22.441 32.411 1.00 19.42 ? 28 LEU A O 1 -ATOM 76 C CB . LEU A 1 10 ? -0.169 -19.599 33.082 1.00 19.48 ? 28 LEU A CB 1 -ATOM 77 C CG . LEU A 1 10 ? -1.396 -18.783 33.469 1.00 19.67 ? 28 LEU A CG 1 -ATOM 78 C CD1 . LEU A 1 10 ? -1.058 -17.823 34.592 1.00 21.03 ? 28 LEU A CD1 1 -ATOM 79 C CD2 . LEU A 1 10 ? -1.955 -18.044 32.263 1.00 20.16 ? 28 LEU A CD2 1 -ATOM 80 N N . PRO A 1 11 ? 1.327 -21.114 30.612 1.00 20.45 ? 29 PRO A N 1 -ATOM 81 C CA . PRO A 1 11 ? 2.645 -21.549 30.148 1.00 20.95 ? 29 PRO A CA 1 -ATOM 82 C C . PRO A 1 11 ? 3.732 -21.386 31.223 1.00 22.29 ? 29 PRO A C 1 -ATOM 83 O O . PRO A 1 11 ? 3.710 -20.409 31.942 1.00 20.16 ? 29 PRO A O 1 -ATOM 84 C CB . PRO A 1 11 ? 2.930 -20.622 28.957 1.00 20.79 ? 29 PRO A CB 1 -ATOM 85 C CG . PRO A 1 11 ? 1.553 -20.276 28.434 1.00 21.43 ? 29 PRO A CG 1 -ATOM 86 C CD . PRO A 1 11 ? 0.674 -20.199 29.662 1.00 20.92 ? 29 PRO A CD 1 -ATOM 87 N N . LYS A 1 12 ? 4.661 -22.348 31.317 1.00 25.34 ? 30 LYS A N 1 -ATOM 88 C CA . LYS A 1 12 ? 5.734 -22.334 32.356 1.00 26.07 ? 30 LYS A CA 1 -ATOM 89 C C . LYS A 1 12 ? 6.531 -21.026 32.227 1.00 24.61 ? 30 LYS A C 1 -ATOM 90 O O . LYS A 1 12 ? 6.924 -20.441 33.261 1.00 23.34 ? 30 LYS A O 1 -ATOM 91 C CB . LYS A 1 12 ? 6.581 -23.606 32.237 1.00 28.20 ? 30 LYS A CB 1 -ATOM 92 C CG . LYS A 1 12 ? 7.295 -23.839 30.907 1.00 28.30 ? 30 LYS A CG 1 -ATOM 93 C CD . LYS A 1 12 ? 8.380 -24.910 31.022 1.00 29.46 ? 30 LYS A CD 1 -ATOM 94 C CE . LYS A 1 12 ? 9.425 -24.855 29.928 1.00 29.88 ? 30 LYS A CE 1 -ATOM 95 N NZ . LYS A 1 12 ? 8.812 -24.905 28.586 1.00 31.01 ? 30 LYS A NZ 1 -ATOM 96 N N . GLU A 1 13 ? 6.682 -20.539 30.995 1.00 22.39 ? 31 GLU A N 1 -ATOM 97 C CA . GLU A 1 13 ? 7.421 -19.289 30.692 1.00 23.00 ? 31 GLU A CA 1 -ATOM 98 C C . GLU A 1 13 ? 6.789 -18.134 31.476 1.00 22.37 ? 31 GLU A C 1 -ATOM 99 O O . GLU A 1 13 ? 7.540 -17.364 32.055 1.00 21.73 ? 31 GLU A O 1 -ATOM 100 C CB . GLU A 1 13 ? 7.457 -19.058 29.185 1.00 21.40 ? 31 GLU A CB 1 -ATOM 101 C CG . GLU A 1 13 ? 8.205 -20.147 28.436 1.00 20.76 ? 31 GLU A CG 1 -ATOM 102 C CD . GLU A 1 13 ? 7.397 -21.306 27.895 1.00 20.27 ? 31 GLU A CD 1 -ATOM 103 O OE1 . GLU A 1 13 ? 6.213 -21.457 28.285 1.00 20.18 ? 31 GLU A OE1 1 -ATOM 104 O OE2 . GLU A 1 13 ? 7.963 -22.068 27.084 1.00 20.17 ? 31 GLU A OE2 1 -ATOM 105 N N . LEU A 1 14 ? 5.460 -18.052 31.535 1.00 23.64 ? 32 LEU A N 1 -ATOM 106 C CA . LEU A 1 14 ? 4.736 -17.013 32.332 1.00 23.98 ? 32 LEU A CA 1 -ATOM 107 C C . LEU A 1 14 ? 4.954 -17.249 33.834 1.00 24.01 ? 32 LEU A C 1 -ATOM 108 O O . LEU A 1 14 ? 5.138 -16.257 34.534 1.00 23.41 ? 32 LEU A O 1 -ATOM 109 C CB . LEU A 1 14 ? 3.240 -17.044 32.003 1.00 24.19 ? 32 LEU A CB 1 -ATOM 110 C CG . LEU A 1 14 ? 2.801 -16.425 30.673 1.00 24.84 ? 32 LEU A CG 1 -ATOM 111 C CD1 . LEU A 1 14 ? 2.375 -14.988 30.867 1.00 24.39 ? 32 LEU A CD1 1 -ATOM 112 C CD2 . LEU A 1 14 ? 3.869 -16.523 29.597 1.00 24.00 ? 32 LEU A CD2 1 -ATOM 113 N N . THR A 1 15 ? 4.953 -18.498 34.320 1.00 24.72 ? 33 THR A N 1 -ATOM 114 C CA . THR A 1 15 ? 5.040 -18.798 35.780 1.00 26.94 ? 33 THR A CA 1 -ATOM 115 C C . THR A 1 15 ? 6.484 -18.593 36.261 1.00 29.07 ? 33 THR A C 1 -ATOM 116 O O . THR A 1 15 ? 6.648 -18.244 37.453 1.00 26.07 ? 33 THR A O 1 -ATOM 117 C CB . THR A 1 15 ? 4.453 -20.173 36.121 1.00 26.35 ? 33 THR A CB 1 -ATOM 118 O OG1 . THR A 1 15 ? 4.988 -21.165 35.250 1.00 24.83 ? 33 THR A OG1 1 -ATOM 119 C CG2 . THR A 1 15 ? 2.948 -20.193 35.984 1.00 27.61 ? 33 THR A CG2 1 -ATOM 120 N N . GLN A 1 16 ? 7.467 -18.708 35.351 1.00 33.17 ? 34 GLN A N 1 -ATOM 121 C CA . GLN A 1 16 ? 8.916 -18.399 35.581 1.00 33.71 ? 34 GLN A CA 1 -ATOM 122 C C . GLN A 1 16 ? 9.133 -16.891 35.850 1.00 40.70 ? 34 GLN A C 1 -ATOM 123 O O . GLN A 1 16 ? 10.271 -16.536 36.284 1.00 36.90 ? 34 GLN A O 1 -ATOM 124 C CB . GLN A 1 16 ? 9.772 -18.847 34.384 1.00 34.66 ? 34 GLN A CB 1 -ATOM 125 C CG . GLN A 1 16 ? 9.953 -20.367 34.262 1.00 35.07 ? 34 GLN A CG 1 -ATOM 126 C CD . GLN A 1 16 ? 10.878 -20.831 33.153 1.00 37.09 ? 34 GLN A CD 1 -ATOM 127 O OE1 . GLN A 1 16 ? 11.793 -20.124 32.734 1.00 39.97 ? 34 GLN A OE1 1 -ATOM 128 N NE2 . GLN A 1 16 ? 10.675 -22.057 32.684 1.00 35.22 ? 34 GLN A NE2 1 -ATOM 129 N N . ILE A 1 17 ? 8.108 -16.040 35.633 1.00 43.06 ? 35 ILE A N 1 -ATOM 130 C CA . ILE A 1 17 ? 8.185 -14.538 35.597 1.00 44.03 ? 35 ILE A CA 1 -ATOM 131 C C . ILE A 1 17 ? 7.470 -13.951 36.823 1.00 40.33 ? 35 ILE A C 1 -ATOM 132 O O . ILE A 1 17 ? 7.873 -12.885 37.283 1.00 39.47 ? 35 ILE A O 1 -ATOM 133 C CB . ILE A 1 17 ? 7.588 -13.991 34.271 1.00 48.54 ? 35 ILE A CB 1 -ATOM 134 C CG1 . ILE A 1 17 ? 8.471 -14.316 33.061 1.00 48.26 ? 35 ILE A CG1 1 -ATOM 135 C CG2 . ILE A 1 17 ? 7.280 -12.500 34.342 1.00 50.97 ? 35 ILE A CG2 1 -ATOM 136 C CD1 . ILE A 1 17 ? 9.872 -13.735 33.122 1.00 49.91 ? 35 ILE A CD1 1 -ATOM 137 N N . GLY A 1 18 ? 6.418 -14.597 37.308 1.00 39.29 ? 36 GLY A N 1 -ATOM 138 C CA . GLY A 1 18 ? 5.768 -14.224 38.573 1.00 39.11 ? 36 GLY A CA 1 -ATOM 139 C C . GLY A 1 18 ? 4.455 -14.956 38.735 1.00 40.12 ? 36 GLY A C 1 -ATOM 140 O O . GLY A 1 18 ? 4.171 -15.868 37.913 1.00 37.12 ? 36 GLY A O 1 -ATOM 141 N N . ASP A 1 19 ? 3.697 -14.588 39.767 1.00 36.05 ? 37 ASP A N 1 -ATOM 142 C CA . ASP A 1 19 ? 2.298 -15.038 39.941 1.00 36.21 ? 37 ASP A CA 1 -ATOM 143 C C . ASP A 1 19 ? 1.439 -14.167 39.030 1.00 30.95 ? 37 ASP A C 1 -ATOM 144 O O . ASP A 1 19 ? 1.866 -13.055 38.703 1.00 32.79 ? 37 ASP A O 1 -ATOM 145 C CB . ASP A 1 19 ? 1.855 -14.955 41.401 1.00 40.39 ? 37 ASP A CB 1 -ATOM 146 C CG . ASP A 1 19 ? 2.806 -15.686 42.326 1.00 43.64 ? 37 ASP A CG 1 -ATOM 147 O OD1 . ASP A 1 19 ? 3.164 -16.826 41.984 1.00 41.45 ? 37 ASP A OD1 1 -ATOM 148 O OD2 . ASP A 1 19 ? 3.208 -15.091 43.354 1.00 42.63 ? 37 ASP A OD2 1 -ATOM 149 N N . TRP A 1 20 ? 0.277 -14.681 38.646 1.00 27.13 ? 38 TRP A N 1 -ATOM 150 C CA . TRP A 1 20 ? -0.679 -14.046 37.709 1.00 24.99 ? 38 TRP A CA 1 -ATOM 151 C C . TRP A 1 20 ? -2.059 -14.106 38.341 1.00 23.54 ? 38 TRP A C 1 -ATOM 152 O O . TRP A 1 20 ? -2.322 -15.102 39.012 1.00 25.68 ? 38 TRP A O 1 -ATOM 153 C CB . TRP A 1 20 ? -0.611 -14.763 36.358 1.00 23.64 ? 38 TRP A CB 1 -ATOM 154 C CG . TRP A 1 20 ? 0.677 -14.505 35.649 1.00 22.19 ? 38 TRP A CG 1 -ATOM 155 C CD1 . TRP A 1 20 ? 1.853 -15.172 35.814 1.00 22.63 ? 38 TRP A CD1 1 -ATOM 156 C CD2 . TRP A 1 20 ? 0.930 -13.480 34.676 1.00 22.41 ? 38 TRP A CD2 1 -ATOM 157 N NE1 . TRP A 1 20 ? 2.822 -14.623 35.022 1.00 22.04 ? 38 TRP A NE1 1 -ATOM 158 C CE2 . TRP A 1 20 ? 2.282 -13.600 34.298 1.00 21.36 ? 38 TRP A CE2 1 -ATOM 159 C CE3 . TRP A 1 20 ? 0.141 -12.486 34.076 1.00 23.44 ? 38 TRP A CE3 1 -ATOM 160 C CZ2 . TRP A 1 20 ? 2.863 -12.768 33.349 1.00 22.51 ? 38 TRP A CZ2 1 -ATOM 161 C CZ3 . TRP A 1 20 ? 0.718 -11.646 33.152 1.00 23.37 ? 38 TRP A CZ3 1 -ATOM 162 C CH2 . TRP A 1 20 ? 2.063 -11.787 32.796 1.00 24.52 ? 38 TRP A CH2 1 -ATOM 163 N N . LYS A 1 21 ? -2.875 -13.062 38.202 1.00 24.56 ? 39 LYS A N 1 -ATOM 164 C CA . LYS A 1 21 ? -4.317 -13.114 38.585 1.00 24.56 ? 39 LYS A CA 1 -ATOM 165 C C . LYS A 1 21 ? -5.168 -12.790 37.353 1.00 23.36 ? 39 LYS A C 1 -ATOM 166 O O . LYS A 1 21 ? -4.677 -12.125 36.418 1.00 23.58 ? 39 LYS A O 1 -ATOM 167 C CB . LYS A 1 21 ? -4.672 -12.174 39.748 1.00 25.14 ? 39 LYS A CB 1 -ATOM 168 C CG . LYS A 1 21 ? -4.578 -10.683 39.443 1.00 27.49 ? 39 LYS A CG 1 -ATOM 169 C CD . LYS A 1 21 ? -4.603 -9.772 40.672 1.00 30.41 ? 39 LYS A CD 1 -ATOM 170 C CE . LYS A 1 21 ? -4.555 -8.285 40.355 1.00 32.51 ? 39 LYS A CE 1 -ATOM 171 N NZ . LYS A 1 21 ? -3.382 -7.919 39.524 1.00 34.15 ? 39 LYS A NZ 1 -ATOM 172 N N . VAL A 1 22 ? -6.427 -13.198 37.422 1.00 22.19 ? 40 VAL A N 1 -ATOM 173 C CA . VAL A 1 22 ? -7.449 -12.998 36.371 1.00 22.47 ? 40 VAL A CA 1 -ATOM 174 C C . VAL A 1 22 ? -7.893 -11.545 36.374 1.00 21.24 ? 40 VAL A C 1 -ATOM 175 O O . VAL A 1 22 ? -8.242 -11.066 37.437 1.00 20.83 ? 40 VAL A O 1 -ATOM 176 C CB . VAL A 1 22 ? -8.689 -13.872 36.596 1.00 22.81 ? 40 VAL A CB 1 -ATOM 177 C CG1 . VAL A 1 22 ? -9.603 -13.727 35.393 1.00 24.00 ? 40 VAL A CG1 1 -ATOM 178 C CG2 . VAL A 1 22 ? -8.354 -15.327 36.864 1.00 24.00 ? 40 VAL A CG2 1 -ATOM 179 N N . ASP A 1 23 ? -7.967 -10.927 35.202 1.00 19.57 ? 41 ASP A N 1 -ATOM 180 C CA . ASP A 1 23 ? -8.798 -9.726 34.995 1.00 19.28 ? 41 ASP A CA 1 -ATOM 181 C C . ASP A 1 23 ? -10.195 -10.201 34.572 1.00 19.84 ? 41 ASP A C 1 -ATOM 182 O O . ASP A 1 23 ? -10.395 -10.588 33.391 1.00 18.57 ? 41 ASP A O 1 -ATOM 183 C CB . ASP A 1 23 ? -8.125 -8.738 34.041 1.00 20.02 ? 41 ASP A CB 1 -ATOM 184 C CG . ASP A 1 23 ? -8.945 -7.468 33.852 1.00 19.25 ? 41 ASP A CG 1 -ATOM 185 O OD1 . ASP A 1 23 ? -10.130 -7.496 34.190 1.00 18.21 ? 41 ASP A OD1 1 -ATOM 186 O OD2 . ASP A 1 23 ? -8.399 -6.487 33.357 1.00 20.07 ? 41 ASP A OD2 1 -ATOM 187 N N . LYS A 1 24 ? -11.136 -10.153 35.518 1.00 20.37 ? 42 LYS A N 1 -ATOM 188 C CA . LYS A 1 24 ? -12.505 -10.722 35.413 1.00 20.72 ? 42 LYS A CA 1 -ATOM 189 C C . LYS A 1 24 ? -13.285 -9.960 34.341 1.00 18.82 ? 42 LYS A C 1 -ATOM 190 O O . LYS A 1 24 ? -14.198 -10.537 33.757 1.00 17.99 ? 42 LYS A O 1 -ATOM 191 C CB . LYS A 1 24 ? -13.220 -10.652 36.773 1.00 24.33 ? 42 LYS A CB 1 -ATOM 192 C CG . LYS A 1 24 ? -12.745 -11.664 37.817 1.00 28.00 ? 42 LYS A CG 1 -ATOM 193 C CD . LYS A 1 24 ? -13.017 -11.273 39.287 1.00 31.42 ? 42 LYS A CD 1 -ATOM 194 C CE . LYS A 1 24 ? -12.141 -12.042 40.266 1.00 33.30 ? 42 LYS A CE 1 -ATOM 195 N NZ . LYS A 1 24 ? -12.681 -12.038 41.646 1.00 34.98 ? 42 LYS A NZ 1 -ATOM 196 N N . ASN A 1 25 ? -12.951 -8.698 34.107 1.00 18.43 ? 43 ASN A N 1 -ATOM 197 C CA . ASN A 1 25 ? -13.623 -7.853 33.081 1.00 19.47 ? 43 ASN A CA 1 -ATOM 198 C C . ASN A 1 25 ? -13.289 -8.281 31.640 1.00 18.20 ? 43 ASN A C 1 -ATOM 199 O O . ASN A 1 25 ? -13.994 -7.833 30.730 1.00 18.17 ? 43 ASN A O 1 -ATOM 200 C CB . ASN A 1 25 ? -13.301 -6.377 33.301 1.00 21.34 ? 43 ASN A CB 1 -ATOM 201 C CG . ASN A 1 25 ? -13.726 -5.897 34.673 1.00 23.88 ? 43 ASN A CG 1 -ATOM 202 O OD1 . ASN A 1 25 ? -14.772 -6.312 35.192 1.00 23.34 ? 43 ASN A OD1 1 -ATOM 203 N ND2 . ASN A 1 25 ? -12.897 -5.049 35.265 1.00 24.99 ? 43 ASN A ND2 1 -ATOM 204 N N . LEU A 1 26 ? -12.262 -9.091 31.414 1.00 18.85 ? 44 LEU A N 1 -ATOM 205 C CA . LEU A 1 26 ? -11.819 -9.493 30.051 1.00 18.54 ? 44 LEU A CA 1 -ATOM 206 C C . LEU A 1 26 ? -11.644 -11.010 29.987 1.00 16.60 ? 44 LEU A C 1 -ATOM 207 O O . LEU A 1 26 ? -11.031 -11.499 29.011 1.00 13.64 ? 44 LEU A O 1 -ATOM 208 C CB . LEU A 1 26 ? -10.514 -8.760 29.758 1.00 21.02 ? 44 LEU A CB 1 -ATOM 209 C CG . LEU A 1 26 ? -10.698 -7.266 29.545 1.00 22.67 ? 44 LEU A CG 1 -ATOM 210 C CD1 . LEU A 1 26 ? -9.404 -6.507 29.739 1.00 24.56 ? 44 LEU A CD1 1 -ATOM 211 C CD2 . LEU A 1 26 ? -11.292 -7.006 28.174 1.00 24.01 ? 44 LEU A CD2 1 -ATOM 212 N N . SER A 1 27 ? -12.216 -11.711 30.971 1.00 15.03 ? 45 SER A N 1 -ATOM 213 C CA . SER A 1 27 ? -12.269 -13.195 31.026 1.00 14.62 ? 45 SER A CA 1 -ATOM 214 C C . SER A 1 27 ? -13.729 -13.670 31.051 1.00 14.06 ? 45 SER A C 1 -ATOM 215 O O . SER A 1 27 ? -14.582 -13.019 31.675 1.00 13.58 ? 45 SER A O 1 -ATOM 216 C CB . SER A 1 27 ? -11.475 -13.693 32.199 1.00 14.66 ? 45 SER A CB 1 -ATOM 217 O OG . SER A 1 27 ? -10.260 -12.963 32.301 1.00 14.24 ? 45 SER A OG 1 -ATOM 218 N N . ASP A 1 28 ? -14.033 -14.740 30.320 1.00 13.97 ? 46 ASP A N 1 -ATOM 219 C CA . ASP A 1 28 ? -15.405 -15.307 30.262 1.00 12.82 ? 46 ASP A CA 1 -ATOM 220 C C . ASP A 1 28 ? -15.354 -16.781 29.875 1.00 12.98 ? 46 ASP A C 1 -ATOM 221 O O . ASP A 1 28 ? -14.726 -17.121 28.846 1.00 13.48 ? 46 ASP A O 1 -ATOM 222 C CB . ASP A 1 28 ? -16.265 -14.550 29.256 1.00 12.81 ? 46 ASP A CB 1 -ATOM 223 C CG . ASP A 1 28 ? -17.716 -14.456 29.715 1.00 13.52 ? 46 ASP A CG 1 -ATOM 224 O OD1 . ASP A 1 28 ? -18.235 -15.473 30.227 1.00 13.88 ? 46 ASP A OD1 1 -ATOM 225 O OD2 . ASP A 1 28 ? -18.312 -13.366 29.577 1.00 13.69 ? 46 ASP A OD2 1 -ATOM 226 N N . ASP A 1 29 ? -16.014 -17.617 30.655 1.00 13.34 ? 47 ASP A N 1 -ATOM 227 C CA . ASP A 1 29 ? -16.304 -19.027 30.296 1.00 14.45 ? 47 ASP A CA 1 -ATOM 228 C C . ASP A 1 29 ? -17.453 -19.109 29.274 1.00 14.16 ? 47 ASP A C 1 -ATOM 229 O O . ASP A 1 29 ? -17.706 -20.245 28.784 1.00 14.84 ? 47 ASP A O 1 -ATOM 230 C CB . ASP A 1 29 ? -16.616 -19.854 31.546 1.00 14.78 ? 47 ASP A CB 1 -ATOM 231 C CG . ASP A 1 29 ? -15.354 -20.324 32.233 1.00 15.73 ? 47 ASP A CG 1 -ATOM 232 O OD1 . ASP A 1 29 ? -14.479 -20.913 31.524 1.00 16.03 ? 47 ASP A OD1 1 -ATOM 233 O OD2 . ASP A 1 29 ? -15.228 -20.048 33.460 1.00 16.04 ? 47 ASP A OD2 1 -ATOM 234 N N . PHE A 1 30 ? -18.144 -18.000 28.970 1.00 13.32 ? 48 PHE A N 1 -ATOM 235 C CA . PHE A 1 30 ? -19.220 -17.968 27.948 1.00 13.70 ? 48 PHE A CA 1 -ATOM 236 C C . PHE A 1 30 ? -20.203 -19.125 28.187 1.00 14.55 ? 48 PHE A C 1 -ATOM 237 O O . PHE A 1 30 ? -20.715 -19.748 27.209 1.00 14.04 ? 48 PHE A O 1 -ATOM 238 C CB . PHE A 1 30 ? -18.602 -18.056 26.545 1.00 13.09 ? 48 PHE A CB 1 -ATOM 239 C CG . PHE A 1 30 ? -17.811 -16.836 26.168 1.00 12.33 ? 48 PHE A CG 1 -ATOM 240 C CD1 . PHE A 1 30 ? -18.377 -15.577 26.257 1.00 12.22 ? 48 PHE A CD1 1 -ATOM 241 C CD2 . PHE A 1 30 ? -16.498 -16.938 25.752 1.00 12.46 ? 48 PHE A CD2 1 -ATOM 242 C CE1 . PHE A 1 30 ? -17.642 -14.452 25.920 1.00 12.26 ? 48 PHE A CE1 1 -ATOM 243 C CE2 . PHE A 1 30 ? -15.775 -15.814 25.391 1.00 11.79 ? 48 PHE A CE2 1 -ATOM 244 C CZ . PHE A 1 30 ? -16.346 -14.575 25.493 1.00 12.15 ? 48 PHE A CZ 1 -ATOM 245 N N . ASN A 1 31 ? -20.476 -19.421 29.460 1.00 15.11 ? 49 ASN A N 1 -ATOM 246 C CA . ASN A 1 31 ? -21.384 -20.532 29.850 1.00 16.54 ? 49 ASN A CA 1 -ATOM 247 C C . ASN A 1 31 ? -22.801 -19.973 30.093 1.00 17.98 ? 49 ASN A C 1 -ATOM 248 O O . ASN A 1 31 ? -23.693 -20.769 30.362 1.00 19.25 ? 49 ASN A O 1 -ATOM 249 C CB . ASN A 1 31 ? -20.820 -21.326 31.034 1.00 15.91 ? 49 ASN A CB 1 -ATOM 250 C CG . ASN A 1 31 ? -19.561 -22.116 30.712 1.00 16.43 ? 49 ASN A CG 1 -ATOM 251 O OD1 . ASN A 1 31 ? -19.228 -22.389 29.553 1.00 15.23 ? 49 ASN A OD1 1 -ATOM 252 N ND2 . ASN A 1 31 ? -18.851 -22.497 31.754 1.00 15.99 ? 49 ASN A ND2 1 -ATOM 253 N N . TYR A 1 32 ? -23.019 -18.665 29.951 1.00 18.28 ? 50 TYR A N 1 -ATOM 254 C CA . TYR A 1 32 ? -24.379 -18.071 29.850 1.00 20.24 ? 50 TYR A CA 1 -ATOM 255 C C . TYR A 1 32 ? -25.215 -18.820 28.805 1.00 18.54 ? 50 TYR A C 1 -ATOM 256 O O . TYR A 1 32 ? -24.672 -19.210 27.763 1.00 18.61 ? 50 TYR A O 1 -ATOM 257 C CB . TYR A 1 32 ? -24.349 -16.624 29.345 1.00 22.43 ? 50 TYR A CB 1 -ATOM 258 C CG . TYR A 1 32 ? -23.256 -15.738 29.875 1.00 22.78 ? 50 TYR A CG 1 -ATOM 259 C CD1 . TYR A 1 32 ? -23.232 -15.351 31.200 1.00 23.73 ? 50 TYR A CD1 1 -ATOM 260 C CD2 . TYR A 1 32 ? -22.281 -15.240 29.024 1.00 22.72 ? 50 TYR A CD2 1 -ATOM 261 C CE1 . TYR A 1 32 ? -22.250 -14.492 31.674 1.00 23.98 ? 50 TYR A CE1 1 -ATOM 262 C CE2 . TYR A 1 32 ? -21.288 -14.396 29.484 1.00 22.61 ? 50 TYR A CE2 1 -ATOM 263 C CZ . TYR A 1 32 ? -21.265 -14.029 30.820 1.00 23.81 ? 50 TYR A CZ 1 -ATOM 264 O OH . TYR A 1 32 ? -20.294 -13.183 31.282 1.00 23.51 ? 50 TYR A OH 1 -ATOM 265 N N . THR A 1 33 ? -26.521 -18.933 29.027 1.00 18.81 ? 51 THR A N 1 -ATOM 266 C CA . THR A 1 33 ? -27.476 -19.574 28.081 1.00 19.92 ? 51 THR A CA 1 -ATOM 267 C C . THR A 1 33 ? -28.004 -18.527 27.085 1.00 19.82 ? 51 THR A C 1 -ATOM 268 O O . THR A 1 33 ? -28.600 -18.925 26.055 1.00 20.98 ? 51 THR A O 1 -ATOM 269 C CB . THR A 1 33 ? -28.603 -20.265 28.863 1.00 21.04 ? 51 THR A CB 1 -ATOM 270 O OG1 . THR A 1 33 ? -29.092 -19.327 29.824 1.00 21.17 ? 51 THR A OG1 1 -ATOM 271 C CG2 . THR A 1 33 ? -28.150 -21.529 29.564 1.00 20.99 ? 51 THR A CG2 1 -ATOM 272 N N . THR A 1 34 ? -27.836 -17.235 27.397 1.00 19.09 ? 52 THR A N 1 -ATOM 273 C CA . THR A 1 34 ? -28.217 -16.090 26.520 1.00 19.26 ? 52 THR A CA 1 -ATOM 274 C C . THR A 1 34 ? -27.257 -14.926 26.752 1.00 18.27 ? 52 THR A C 1 -ATOM 275 O O . THR A 1 34 ? -26.521 -14.965 27.731 1.00 19.08 ? 52 THR A O 1 -ATOM 276 C CB . THR A 1 34 ? -29.638 -15.571 26.816 1.00 19.30 ? 52 THR A CB 1 -ATOM 277 O OG1 . THR A 1 34 ? -29.673 -15.014 28.139 1.00 17.59 ? 52 THR A OG1 1 -ATOM 278 C CG2 . THR A 1 34 ? -30.681 -16.658 26.725 1.00 19.87 ? 52 THR A CG2 1 -ATOM 279 N N . LYS A 1 35 ? -27.388 -13.885 25.933 1.00 19.43 ? 53 LYS A N 1 -ATOM 280 C CA . LYS A 1 35 ? -26.751 -12.566 26.115 1.00 19.25 ? 53 LYS A CA 1 -ATOM 281 C C . LYS A 1 35 ? -27.475 -11.838 27.236 1.00 20.04 ? 53 LYS A C 1 -ATOM 282 O O . LYS A 1 35 ? -28.409 -11.112 26.945 1.00 20.61 ? 53 LYS A O 1 -ATOM 283 C CB . LYS A 1 35 ? -26.819 -11.753 24.827 1.00 17.96 ? 53 LYS A CB 1 -ATOM 284 C CG . LYS A 1 35 ? -25.918 -12.255 23.710 1.00 17.77 ? 53 LYS A CG 1 -ATOM 285 C CD . LYS A 1 35 ? -26.031 -11.396 22.482 1.00 16.89 ? 53 LYS A CD 1 -ATOM 286 C CE . LYS A 1 35 ? -25.198 -11.878 21.329 1.00 15.71 ? 53 LYS A CE 1 -ATOM 287 N NZ . LYS A 1 35 ? -25.569 -11.164 20.096 1.00 14.88 ? 53 LYS A NZ 1 -ATOM 288 N N . ASN A 1 36 ? -27.021 -12.028 28.470 1.00 21.79 ? 54 ASN A N 1 -ATOM 289 C CA . ASN A 1 36 ? -27.711 -11.517 29.684 1.00 22.73 ? 54 ASN A CA 1 -ATOM 290 C C . ASN A 1 36 ? -26.971 -10.273 30.200 1.00 23.39 ? 54 ASN A C 1 -ATOM 291 O O . ASN A 1 36 ? -26.019 -9.803 29.534 1.00 21.85 ? 54 ASN A O 1 -ATOM 292 C CB . ASN A 1 36 ? -27.832 -12.620 30.738 1.00 22.93 ? 54 ASN A CB 1 -ATOM 293 C CG . ASN A 1 36 ? -26.485 -13.121 31.206 1.00 23.69 ? 54 ASN A CG 1 -ATOM 294 O OD1 . ASN A 1 36 ? -25.467 -12.488 30.954 1.00 24.67 ? 54 ASN A OD1 1 -ATOM 295 N ND2 . ASN A 1 36 ? -26.457 -14.286 31.827 1.00 25.23 ? 54 ASN A ND2 1 -ATOM 296 N N . LYS A 1 37 ? -27.392 -9.758 31.348 1.00 24.72 ? 55 LYS A N 1 -ATOM 297 C CA . LYS A 1 37 ? -26.801 -8.553 31.969 1.00 29.21 ? 55 LYS A CA 1 -ATOM 298 C C . LYS A 1 37 ? -25.309 -8.776 32.200 1.00 27.66 ? 55 LYS A C 1 -ATOM 299 O O . LYS A 1 37 ? -24.554 -7.834 31.993 1.00 25.47 ? 55 LYS A O 1 -ATOM 300 C CB . LYS A 1 37 ? -27.517 -8.211 33.276 1.00 35.20 ? 55 LYS A CB 1 -ATOM 301 C CG . LYS A 1 37 ? -28.478 -7.032 33.182 1.00 40.14 ? 55 LYS A CG 1 -ATOM 302 C CD . LYS A 1 37 ? -29.194 -6.734 34.479 1.00 45.46 ? 55 LYS A CD 1 -ATOM 303 C CE . LYS A 1 37 ? -28.296 -6.862 35.698 1.00 47.53 ? 55 LYS A CE 1 -ATOM 304 N NZ . LYS A 1 37 ? -28.863 -6.156 36.871 1.00 51.73 ? 55 LYS A NZ 1 -ATOM 305 N N . LYS A 1 38 ? -24.903 -9.964 32.649 1.00 28.50 ? 56 LYS A N 1 -ATOM 306 C CA . LYS A 1 38 ? -23.476 -10.238 32.948 1.00 29.28 ? 56 LYS A CA 1 -ATOM 307 C C . LYS A 1 38 ? -22.688 -10.181 31.642 1.00 26.58 ? 56 LYS A C 1 -ATOM 308 O O . LYS A 1 38 ? -21.556 -9.632 31.658 1.00 24.93 ? 56 LYS A O 1 -ATOM 309 C CB . LYS A 1 38 ? -23.250 -11.604 33.600 1.00 33.85 ? 56 LYS A CB 1 -ATOM 310 C CG . LYS A 1 38 ? -23.457 -11.679 35.108 1.00 39.24 ? 56 LYS A CG 1 -ATOM 311 C CD . LYS A 1 38 ? -23.162 -13.085 35.613 1.00 44.07 ? 56 LYS A CD 1 -ATOM 312 C CE . LYS A 1 38 ? -23.789 -13.434 36.945 1.00 46.52 ? 56 LYS A CE 1 -ATOM 313 N NZ . LYS A 1 38 ? -23.692 -14.891 37.205 1.00 47.81 ? 56 LYS A NZ 1 -ATOM 314 N N . PHE A 1 39 ? -23.233 -10.739 30.552 1.00 23.03 ? 57 PHE A N 1 -ATOM 315 C CA . PHE A 1 39 ? -22.571 -10.677 29.217 1.00 21.41 ? 57 PHE A CA 1 -ATOM 316 C C . PHE A 1 39 ? -22.343 -9.211 28.832 1.00 19.42 ? 57 PHE A C 1 -ATOM 317 O O . PHE A 1 39 ? -21.208 -8.894 28.429 1.00 19.96 ? 57 PHE A O 1 -ATOM 318 C CB . PHE A 1 39 ? -23.340 -11.438 28.137 1.00 21.48 ? 57 PHE A CB 1 -ATOM 319 C CG . PHE A 1 39 ? -22.816 -11.238 26.739 1.00 21.86 ? 57 PHE A CG 1 -ATOM 320 C CD1 . PHE A 1 39 ? -21.814 -12.049 26.231 1.00 23.65 ? 57 PHE A CD1 1 -ATOM 321 C CD2 . PHE A 1 39 ? -23.326 -10.243 25.926 1.00 21.60 ? 57 PHE A CD2 1 -ATOM 322 C CE1 . PHE A 1 39 ? -21.329 -11.859 24.945 1.00 24.15 ? 57 PHE A CE1 1 -ATOM 323 C CE2 . PHE A 1 39 ? -22.843 -10.062 24.641 1.00 22.51 ? 57 PHE A CE2 1 -ATOM 324 C CZ . PHE A 1 39 ? -21.844 -10.869 24.153 1.00 23.00 ? 57 PHE A CZ 1 -ATOM 325 N N . PHE A 1 40 ? -23.340 -8.340 28.986 1.00 17.51 ? 58 PHE A N 1 -ATOM 326 C CA . PHE A 1 40 ? -23.268 -6.948 28.475 1.00 19.07 ? 58 PHE A CA 1 -ATOM 327 C C . PHE A 1 40 ? -22.446 -6.062 29.421 1.00 20.70 ? 58 PHE A C 1 -ATOM 328 O O . PHE A 1 40 ? -21.952 -5.030 28.951 1.00 22.05 ? 58 PHE A O 1 -ATOM 329 C CB . PHE A 1 40 ? -24.659 -6.409 28.136 1.00 18.46 ? 58 PHE A CB 1 -ATOM 330 C CG . PHE A 1 40 ? -25.171 -6.956 26.827 1.00 18.36 ? 58 PHE A CG 1 -ATOM 331 C CD1 . PHE A 1 40 ? -24.478 -6.716 25.644 1.00 17.31 ? 58 PHE A CD1 1 -ATOM 332 C CD2 . PHE A 1 40 ? -26.311 -7.744 26.779 1.00 17.46 ? 58 PHE A CD2 1 -ATOM 333 C CE1 . PHE A 1 40 ? -24.933 -7.224 24.434 1.00 17.92 ? 58 PHE A CE1 1 -ATOM 334 C CE2 . PHE A 1 40 ? -26.742 -8.279 25.574 1.00 18.81 ? 58 PHE A CE2 1 -ATOM 335 C CZ . PHE A 1 40 ? -26.059 -8.020 24.401 1.00 18.00 ? 58 PHE A CZ 1 -ATOM 336 N N . LYS A 1 41 ? -22.224 -6.482 30.664 1.00 21.84 ? 59 LYS A N 1 -ATOM 337 C CA . LYS A 1 41 ? -21.336 -5.772 31.614 1.00 23.82 ? 59 LYS A CA 1 -ATOM 338 C C . LYS A 1 41 ? -19.915 -5.763 31.046 1.00 21.88 ? 59 LYS A C 1 -ATOM 339 O O . LYS A 1 41 ? -19.263 -4.738 31.154 1.00 22.32 ? 59 LYS A O 1 -ATOM 340 C CB . LYS A 1 41 ? -21.397 -6.433 32.995 1.00 28.90 ? 59 LYS A CB 1 -ATOM 341 C CG . LYS A 1 41 ? -20.517 -5.809 34.069 1.00 34.01 ? 59 LYS A CG 1 -ATOM 342 C CD . LYS A 1 41 ? -20.874 -6.277 35.473 1.00 39.86 ? 59 LYS A CD 1 -ATOM 343 C CE . LYS A 1 41 ? -20.136 -5.536 36.567 1.00 42.19 ? 59 LYS A CE 1 -ATOM 344 N NZ . LYS A 1 41 ? -20.713 -5.839 37.898 1.00 44.90 ? 59 LYS A NZ 1 -ATOM 345 N N . LYS A 1 42 ? -19.484 -6.851 30.403 1.00 20.68 ? 60 LYS A N 1 -ATOM 346 C CA . LYS A 1 42 ? -18.094 -7.040 29.923 1.00 19.51 ? 60 LYS A CA 1 -ATOM 347 C C . LYS A 1 42 ? -17.990 -6.754 28.424 1.00 18.24 ? 60 LYS A C 1 -ATOM 348 O O . LYS A 1 42 ? -16.962 -6.158 27.999 1.00 17.11 ? 60 LYS A O 1 -ATOM 349 C CB . LYS A 1 42 ? -17.627 -8.472 30.180 1.00 22.08 ? 60 LYS A CB 1 -ATOM 350 C CG . LYS A 1 42 ? -17.870 -9.026 31.572 1.00 22.55 ? 60 LYS A CG 1 -ATOM 351 C CD . LYS A 1 42 ? -17.230 -10.384 31.770 1.00 23.78 ? 60 LYS A CD 1 -ATOM 352 C CE . LYS A 1 42 ? -17.035 -10.732 33.229 1.00 25.42 ? 60 LYS A CE 1 -ATOM 353 N NZ . LYS A 1 42 ? -16.337 -12.034 33.391 1.00 26.68 ? 60 LYS A NZ 1 -ATOM 354 N N . TRP A 1 43 ? -18.987 -7.176 27.648 1.00 16.03 ? 61 TRP A N 1 -ATOM 355 C CA . TRP A 1 43 ? -18.871 -7.304 26.174 1.00 15.98 ? 61 TRP A CA 1 -ATOM 356 C C . TRP A 1 43 ? -19.840 -6.373 25.467 1.00 16.68 ? 61 TRP A C 1 -ATOM 357 O O . TRP A 1 43 ? -20.900 -6.062 26.017 1.00 17.71 ? 61 TRP A O 1 -ATOM 358 C CB . TRP A 1 43 ? -19.130 -8.744 25.749 1.00 15.83 ? 61 TRP A CB 1 -ATOM 359 C CG . TRP A 1 43 ? -18.244 -9.692 26.486 1.00 15.42 ? 61 TRP A CG 1 -ATOM 360 C CD1 . TRP A 1 43 ? -18.598 -10.558 27.473 1.00 15.85 ? 61 TRP A CD1 1 -ATOM 361 C CD2 . TRP A 1 43 ? -16.829 -9.824 26.320 1.00 15.27 ? 61 TRP A CD2 1 -ATOM 362 N NE1 . TRP A 1 43 ? -17.501 -11.234 27.929 1.00 15.71 ? 61 TRP A NE1 1 -ATOM 363 C CE2 . TRP A 1 43 ? -16.397 -10.800 27.249 1.00 15.43 ? 61 TRP A CE2 1 -ATOM 364 C CE3 . TRP A 1 43 ? -15.896 -9.238 25.464 1.00 14.48 ? 61 TRP A CE3 1 -ATOM 365 C CZ2 . TRP A 1 43 ? -15.067 -11.190 27.356 1.00 14.47 ? 61 TRP A CZ2 1 -ATOM 366 C CZ3 . TRP A 1 43 ? -14.575 -9.606 25.585 1.00 14.70 ? 61 TRP A CZ3 1 -ATOM 367 C CH2 . TRP A 1 43 ? -14.174 -10.581 26.508 1.00 15.07 ? 61 TRP A CH2 1 -ATOM 368 N N . LYS A 1 44 ? -19.505 -5.981 24.256 1.00 17.42 ? 62 LYS A N 1 -ATOM 369 C CA . LYS A 1 44 ? -20.527 -5.456 23.340 1.00 18.57 ? 62 LYS A CA 1 -ATOM 370 C C . LYS A 1 44 ? -20.564 -6.418 22.156 1.00 17.05 ? 62 LYS A C 1 -ATOM 371 O O . LYS A 1 44 ? -19.524 -6.993 21.832 1.00 14.89 ? 62 LYS A O 1 -ATOM 372 C CB . LYS A 1 44 ? -20.271 -3.962 23.126 1.00 22.29 ? 62 LYS A CB 1 -ATOM 373 C CG . LYS A 1 44 ? -19.232 -3.574 22.104 1.00 26.28 ? 62 LYS A CG 1 -ATOM 374 C CD . LYS A 1 44 ? -19.284 -2.092 21.787 1.00 28.53 ? 62 LYS A CD 1 -ATOM 375 C CE . LYS A 1 44 ? -18.950 -1.196 22.960 1.00 31.82 ? 62 LYS A CE 1 -ATOM 376 N NZ . LYS A 1 44 ? -18.577 0.157 22.469 1.00 32.75 ? 62 LYS A NZ 1 -ATOM 377 N N . ASP A 1 45 ? -21.761 -6.706 21.648 1.00 16.38 ? 63 ASP A N 1 -ATOM 378 C CA . ASP A 1 45 ? -21.941 -7.594 20.475 1.00 15.51 ? 63 ASP A CA 1 -ATOM 379 C C . ASP A 1 45 ? -21.815 -6.720 19.225 1.00 15.73 ? 63 ASP A C 1 -ATOM 380 O O . ASP A 1 45 ? -22.681 -6.799 18.346 1.00 16.93 ? 63 ASP A O 1 -ATOM 381 C CB . ASP A 1 45 ? -23.217 -8.431 20.608 1.00 15.52 ? 63 ASP A CB 1 -ATOM 382 C CG . ASP A 1 45 ? -24.535 -7.671 20.592 1.00 15.82 ? 63 ASP A CG 1 -ATOM 383 O OD1 . ASP A 1 45 ? -24.486 -6.422 20.668 1.00 15.93 ? 63 ASP A OD1 1 -ATOM 384 O OD2 . ASP A 1 45 ? -25.602 -8.347 20.526 1.00 13.74 ? 63 ASP A OD2 1 -ATOM 385 N N . SER A 1 46 ? -20.759 -5.906 19.166 1.00 16.03 ? 64 SER A N 1 -ATOM 386 C CA . SER A 1 46 ? -20.349 -5.118 17.969 1.00 15.68 ? 64 SER A CA 1 -ATOM 387 C C . SER A 1 46 ? -18.832 -4.960 17.952 1.00 14.53 ? 64 SER A C 1 -ATOM 388 O O . SER A 1 46 ? -18.159 -5.282 18.976 1.00 14.30 ? 64 SER A O 1 -ATOM 389 C CB . SER A 1 46 ? -20.986 -3.756 17.938 1.00 15.44 ? 64 SER A CB 1 -ATOM 390 O OG . SER A 1 46 ? -20.452 -2.977 19.000 1.00 16.79 ? 64 SER A OG 1 -ATOM 391 N N . TYR A 1 47 ? -18.340 -4.428 16.837 1.00 13.21 ? 65 TYR A N 1 -ATOM 392 C CA . TYR A 1 47 ? -16.982 -3.862 16.709 1.00 13.59 ? 65 TYR A CA 1 -ATOM 393 C C . TYR A 1 47 ? -16.821 -2.655 17.654 1.00 12.93 ? 65 TYR A C 1 -ATOM 394 O O . TYR A 1 47 ? -17.776 -2.245 18.295 1.00 13.34 ? 65 TYR A O 1 -ATOM 395 C CB . TYR A 1 47 ? -16.697 -3.533 15.236 1.00 13.68 ? 65 TYR A CB 1 -ATOM 396 C CG . TYR A 1 47 ? -15.253 -3.193 15.008 1.00 13.02 ? 65 TYR A CG 1 -ATOM 397 C CD1 . TYR A 1 47 ? -14.273 -4.119 15.301 1.00 13.11 ? 65 TYR A CD1 1 -ATOM 398 C CD2 . TYR A 1 47 ? -14.857 -1.919 14.625 1.00 12.95 ? 65 TYR A CD2 1 -ATOM 399 C CE1 . TYR A 1 47 ? -12.925 -3.805 15.168 1.00 13.29 ? 65 TYR A CE1 1 -ATOM 400 C CE2 . TYR A 1 47 ? -13.516 -1.592 14.486 1.00 12.92 ? 65 TYR A CE2 1 -ATOM 401 C CZ . TYR A 1 47 ? -12.545 -2.534 14.785 1.00 12.85 ? 65 TYR A CZ 1 -ATOM 402 O OH . TYR A 1 47 ? -11.224 -2.244 14.616 1.00 12.69 ? 65 TYR A OH 1 -ATOM 403 N N . THR A 1 48 ? -15.607 -2.121 17.785 1.00 13.55 ? 66 THR A N 1 -ATOM 404 C CA . THR A 1 48 ? -15.256 -1.054 18.771 1.00 14.08 ? 66 THR A CA 1 -ATOM 405 C C . THR A 1 48 ? -15.926 0.270 18.362 1.00 14.49 ? 66 THR A C 1 -ATOM 406 O O . THR A 1 48 ? -16.295 1.037 19.236 1.00 15.46 ? 66 THR A O 1 -ATOM 407 C CB . THR A 1 48 ? -13.733 -0.932 18.929 1.00 13.81 ? 66 THR A CB 1 -ATOM 408 O OG1 . THR A 1 48 ? -13.178 -0.468 17.696 1.00 13.97 ? 66 THR A OG1 1 -ATOM 409 C CG2 . THR A 1 48 ? -13.080 -2.238 19.329 1.00 13.17 ? 66 THR A CG2 1 -ATOM 410 N N . ASN A 1 49 ? -16.147 0.491 17.072 1.00 15.27 ? 67 ASN A N 1 -ATOM 411 C CA . ASN A 1 49 ? -16.871 1.665 16.522 1.00 16.95 ? 67 ASN A CA 1 -ATOM 412 C C . ASN A 1 49 ? -17.882 1.161 15.485 1.00 17.82 ? 67 ASN A C 1 -ATOM 413 O O . ASN A 1 49 ? -18.110 -0.054 15.441 1.00 20.01 ? 67 ASN A O 1 -ATOM 414 C CB . ASN A 1 49 ? -15.859 2.676 15.978 1.00 16.63 ? 67 ASN A CB 1 -ATOM 415 C CG . ASN A 1 49 ? -14.982 2.083 14.892 1.00 18.06 ? 67 ASN A CG 1 -ATOM 416 O OD1 . ASN A 1 49 ? -15.405 1.177 14.164 1.00 18.69 ? 67 ASN A OD1 1 -ATOM 417 N ND2 . ASN A 1 49 ? -13.755 2.565 14.791 1.00 16.97 ? 67 ASN A ND2 1 -ATOM 418 N N . ASP A 1 50 ? -18.418 2.027 14.629 1.00 19.18 ? 68 ASP A N 1 -ATOM 419 C CA . ASP A 1 50 ? -19.526 1.629 13.717 1.00 21.73 ? 68 ASP A CA 1 -ATOM 420 C C . ASP A 1 50 ? -18.960 1.225 12.348 1.00 20.55 ? 68 ASP A C 1 -ATOM 421 O O . ASP A 1 50 ? -19.735 1.079 11.427 1.00 19.98 ? 68 ASP A O 1 -ATOM 422 C CB . ASP A 1 50 ? -20.656 2.665 13.711 1.00 25.58 ? 68 ASP A CB 1 -ATOM 423 C CG . ASP A 1 50 ? -20.252 4.069 13.295 1.00 30.16 ? 68 ASP A CG 1 -ATOM 424 O OD1 . ASP A 1 50 ? -19.267 4.193 12.514 1.00 30.58 ? 68 ASP A OD1 1 -ATOM 425 O OD2 . ASP A 1 50 ? -20.936 5.042 13.757 1.00 32.85 ? 68 ASP A OD2 1 -ATOM 426 N N . TRP A 1 51 ? -17.658 0.945 12.233 1.00 21.21 ? 69 TRP A N 1 -ATOM 427 C CA . TRP A 1 51 ? -17.122 0.197 11.060 1.00 21.71 ? 69 TRP A CA 1 -ATOM 428 C C . TRP A 1 51 ? -17.923 -1.107 10.869 1.00 21.13 ? 69 TRP A C 1 -ATOM 429 O O . TRP A 1 51 ? -18.059 -1.858 11.863 1.00 19.39 ? 69 TRP A O 1 -ATOM 430 C CB . TRP A 1 51 ? -15.635 -0.096 11.239 1.00 21.84 ? 69 TRP A CB 1 -ATOM 431 C CG . TRP A 1 51 ? -14.943 -0.620 10.016 1.00 22.33 ? 69 TRP A CG 1 -ATOM 432 C CD1 . TRP A 1 51 ? -15.014 -0.138 8.735 1.00 23.20 ? 69 TRP A CD1 1 -ATOM 433 C CD2 . TRP A 1 51 ? -13.980 -1.688 9.984 1.00 22.93 ? 69 TRP A CD2 1 -ATOM 434 N NE1 . TRP A 1 51 ? -14.179 -0.845 7.909 1.00 22.80 ? 69 TRP A NE1 1 -ATOM 435 C CE2 . TRP A 1 51 ? -13.546 -1.816 8.641 1.00 23.32 ? 69 TRP A CE2 1 -ATOM 436 C CE3 . TRP A 1 51 ? -13.452 -2.547 10.956 1.00 22.49 ? 69 TRP A CE3 1 -ATOM 437 C CZ2 . TRP A 1 51 ? -12.596 -2.763 8.257 1.00 22.82 ? 69 TRP A CZ2 1 -ATOM 438 C CZ3 . TRP A 1 51 ? -12.521 -3.482 10.572 1.00 22.59 ? 69 TRP A CZ3 1 -ATOM 439 C CH2 . TRP A 1 51 ? -12.101 -3.588 9.242 1.00 22.85 ? 69 TRP A CH2 1 -ATOM 440 N N . THR A 1 52 ? -18.425 -1.349 9.647 1.00 18.75 ? 70 THR A N 1 -ATOM 441 C CA . THR A 1 52 ? -19.235 -2.535 9.249 1.00 18.56 ? 70 THR A CA 1 -ATOM 442 C C . THR A 1 52 ? -18.290 -3.645 8.783 1.00 16.87 ? 70 THR A C 1 -ATOM 443 O O . THR A 1 52 ? -18.757 -4.764 8.509 1.00 15.94 ? 70 THR A O 1 -ATOM 444 C CB . THR A 1 52 ? -20.270 -2.158 8.180 1.00 18.40 ? 70 THR A CB 1 -ATOM 445 O OG1 . THR A 1 52 ? -19.555 -1.793 7.001 1.00 18.59 ? 70 THR A OG1 1 -ATOM 446 C CG2 . THR A 1 52 ? -21.150 -1.002 8.612 1.00 19.19 ? 70 THR A CG2 1 -ATOM 447 N N . GLY A 1 53 ? -17.001 -3.333 8.706 1.00 16.67 ? 71 GLY A N 1 -ATOM 448 C CA . GLY A 1 53 ? -15.914 -4.323 8.562 1.00 16.18 ? 71 GLY A CA 1 -ATOM 449 C C . GLY A 1 53 ? -15.285 -4.314 7.175 1.00 14.82 ? 71 GLY A C 1 -ATOM 450 O O . GLY A 1 53 ? -15.637 -3.521 6.310 1.00 14.02 ? 71 GLY A O 1 -ATOM 451 N N . PRO A 1 54 ? -14.311 -5.215 6.947 1.00 14.81 ? 72 PRO A N 1 -ATOM 452 C CA . PRO A 1 54 ? -13.532 -5.239 5.719 1.00 14.26 ? 72 PRO A CA 1 -ATOM 453 C C . PRO A 1 54 ? -14.103 -6.112 4.601 1.00 14.08 ? 72 PRO A C 1 -ATOM 454 O O . PRO A 1 54 ? -14.933 -6.973 4.852 1.00 13.54 ? 72 PRO A O 1 -ATOM 455 C CB . PRO A 1 54 ? -12.253 -5.889 6.236 1.00 15.36 ? 72 PRO A CB 1 -ATOM 456 C CG . PRO A 1 54 ? -12.756 -6.939 7.177 1.00 15.23 ? 72 PRO A CG 1 -ATOM 457 C CD . PRO A 1 54 ? -13.900 -6.260 7.894 1.00 15.57 ? 72 PRO A CD 1 -ATOM 458 N N . GLY A 1 55 ? -13.616 -5.897 3.383 1.00 14.42 ? 73 GLY A N 1 -ATOM 459 C CA . GLY A 1 55 ? -14.041 -6.673 2.200 1.00 14.81 ? 73 GLY A CA 1 -ATOM 460 C C . GLY A 1 55 ? -15.552 -6.774 2.122 1.00 14.69 ? 73 GLY A C 1 -ATOM 461 O O . GLY A 1 55 ? -16.211 -5.740 2.181 1.00 13.92 ? 73 GLY A O 1 -ATOM 462 N N . LEU A 1 56 ? -16.088 -7.985 2.041 1.00 15.17 ? 74 LEU A N 1 -ATOM 463 C CA . LEU A 1 56 ? -17.543 -8.212 1.898 1.00 15.99 ? 74 LEU A CA 1 -ATOM 464 C C . LEU A 1 56 ? -18.169 -8.434 3.282 1.00 16.24 ? 74 LEU A C 1 -ATOM 465 O O . LEU A 1 56 ? -19.338 -8.795 3.329 1.00 16.34 ? 74 LEU A O 1 -ATOM 466 C CB . LEU A 1 56 ? -17.750 -9.401 0.951 1.00 17.17 ? 74 LEU A CB 1 -ATOM 467 C CG . LEU A 1 56 ? -17.109 -9.258 -0.435 1.00 16.93 ? 74 LEU A CG 1 -ATOM 468 C CD1 . LEU A 1 56 ? -17.302 -10.523 -1.258 1.00 17.64 ? 74 LEU A CD1 1 -ATOM 469 C CD2 . LEU A 1 56 ? -17.662 -8.063 -1.180 1.00 17.28 ? 74 LEU A CD2 1 -ATOM 470 N N . SER A 1 57 ? -17.442 -8.160 4.370 1.00 15.74 ? 75 SER A N 1 -ATOM 471 C CA . SER A 1 57 ? -17.959 -8.294 5.754 1.00 15.63 ? 75 SER A CA 1 -ATOM 472 C C . SER A 1 57 ? -19.041 -7.242 6.015 1.00 15.72 ? 75 SER A C 1 -ATOM 473 O O . SER A 1 57 ? -18.851 -6.066 5.643 1.00 16.69 ? 75 SER A O 1 -ATOM 474 C CB . SER A 1 57 ? -16.867 -8.194 6.800 1.00 15.01 ? 75 SER A CB 1 -ATOM 475 O OG . SER A 1 57 ? -15.783 -9.073 6.530 1.00 15.52 ? 75 SER A OG 1 -ATOM 476 N N . HIS A 1 58 ? -20.090 -7.631 6.734 1.00 15.57 ? 76 HIS A N 1 -ATOM 477 C CA . HIS A 1 58 ? -21.047 -6.703 7.387 1.00 15.64 ? 76 HIS A CA 1 -ATOM 478 C C . HIS A 1 58 ? -21.262 -7.157 8.839 1.00 15.13 ? 76 HIS A C 1 -ATOM 479 O O . HIS A 1 58 ? -22.016 -8.118 9.081 1.00 12.85 ? 76 HIS A O 1 -ATOM 480 C CB . HIS A 1 58 ? -22.363 -6.584 6.603 1.00 16.59 ? 76 HIS A CB 1 -ATOM 481 C CG . HIS A 1 58 ? -23.219 -5.462 7.095 1.00 17.10 ? 76 HIS A CG 1 -ATOM 482 N ND1 . HIS A 1 58 ? -23.343 -4.268 6.407 1.00 19.06 ? 76 HIS A ND1 1 -ATOM 483 C CD2 . HIS A 1 58 ? -23.977 -5.334 8.206 1.00 18.83 ? 76 HIS A CD2 1 -ATOM 484 C CE1 . HIS A 1 58 ? -24.154 -3.456 7.070 1.00 19.40 ? 76 HIS A CE1 1 -ATOM 485 N NE2 . HIS A 1 58 ? -24.560 -4.084 8.179 1.00 19.20 ? 76 HIS A NE2 1 -ATOM 486 N N . PHE A 1 59 ? -20.575 -6.498 9.768 1.00 14.82 ? 77 PHE A N 1 -ATOM 487 C CA . PHE A 1 59 ? -20.602 -6.837 11.210 1.00 15.28 ? 77 PHE A CA 1 -ATOM 488 C C . PHE A 1 59 ? -22.047 -6.841 11.676 1.00 14.37 ? 77 PHE A C 1 -ATOM 489 O O . PHE A 1 59 ? -22.736 -5.885 11.336 1.00 16.37 ? 77 PHE A O 1 -ATOM 490 C CB . PHE A 1 59 ? -19.752 -5.867 12.027 1.00 14.16 ? 77 PHE A CB 1 -ATOM 491 C CG . PHE A 1 59 ? -18.276 -6.093 11.924 1.00 13.51 ? 77 PHE A CG 1 -ATOM 492 C CD1 . PHE A 1 59 ? -17.758 -7.377 11.870 1.00 13.28 ? 77 PHE A CD1 1 -ATOM 493 C CD2 . PHE A 1 59 ? -17.401 -5.019 11.950 1.00 13.36 ? 77 PHE A CD2 1 -ATOM 494 C CE1 . PHE A 1 59 ? -16.388 -7.582 11.809 1.00 12.59 ? 77 PHE A CE1 1 -ATOM 495 C CE2 . PHE A 1 59 ? -16.033 -5.223 11.895 1.00 13.54 ? 77 PHE A CE2 1 -ATOM 496 C CZ . PHE A 1 59 ? -15.531 -6.505 11.816 1.00 13.40 ? 77 PHE A CZ 1 -ATOM 497 N N . SER A 1 60 ? -22.464 -7.888 12.391 1.00 14.21 ? 78 SER A N 1 -ATOM 498 C CA . SER A 1 60 ? -23.877 -8.135 12.791 1.00 14.31 ? 78 SER A CA 1 -ATOM 499 C C . SER A 1 60 ? -23.937 -8.545 14.252 1.00 13.98 ? 78 SER A C 1 -ATOM 500 O O . SER A 1 60 ? -23.329 -9.558 14.606 1.00 14.81 ? 78 SER A O 1 -ATOM 501 C CB . SER A 1 60 ? -24.517 -9.195 11.936 1.00 14.93 ? 78 SER A CB 1 -ATOM 502 O OG . SER A 1 60 ? -25.765 -9.571 12.486 1.00 15.20 ? 78 SER A OG 1 -ATOM 503 N N . SER A 1 61 ? -24.651 -7.776 15.051 1.00 14.08 ? 79 SER A N 1 -ATOM 504 C CA . SER A 1 61 ? -24.947 -8.081 16.463 1.00 15.12 ? 79 SER A CA 1 -ATOM 505 C C . SER A 1 61 ? -25.623 -9.440 16.554 1.00 15.52 ? 79 SER A C 1 -ATOM 506 O O . SER A 1 61 ? -25.388 -10.134 17.531 1.00 15.85 ? 79 SER A O 1 -ATOM 507 C CB . SER A 1 61 ? -25.787 -7.012 17.051 1.00 16.21 ? 79 SER A CB 1 -ATOM 508 O OG . SER A 1 61 ? -24.975 -5.892 17.317 1.00 18.76 ? 79 SER A OG 1 -ATOM 509 N N . ASN A 1 62 ? -26.388 -9.810 15.529 1.00 16.31 ? 80 ASN A N 1 -ATOM 510 C CA . ASN A 1 62 ? -27.259 -11.017 15.535 1.00 17.11 ? 80 ASN A CA 1 -ATOM 511 C C . ASN A 1 62 ? -26.434 -12.257 15.137 1.00 15.93 ? 80 ASN A C 1 -ATOM 512 O O . ASN A 1 62 ? -27.003 -13.350 15.089 1.00 15.57 ? 80 ASN A O 1 -ATOM 513 C CB . ASN A 1 62 ? -28.506 -10.763 14.677 1.00 17.52 ? 80 ASN A CB 1 -ATOM 514 C CG . ASN A 1 62 ? -29.462 -9.797 15.350 1.00 18.97 ? 80 ASN A CG 1 -ATOM 515 O OD1 . ASN A 1 62 ? -30.151 -10.157 16.307 1.00 19.03 ? 80 ASN A OD1 1 -ATOM 516 N ND2 . ASN A 1 62 ? -29.484 -8.560 14.883 1.00 19.42 ? 80 ASN A ND2 1 -ATOM 517 N N . HIS A 1 63 ? -25.148 -12.098 14.832 1.00 15.49 ? 81 HIS A N 1 -ATOM 518 C CA . HIS A 1 63 ? -24.273 -13.213 14.379 1.00 15.15 ? 81 HIS A CA 1 -ATOM 519 C C . HIS A 1 63 ? -23.287 -13.607 15.491 1.00 14.26 ? 81 HIS A C 1 -ATOM 520 O O . HIS A 1 63 ? -22.356 -14.401 15.208 1.00 14.74 ? 81 HIS A O 1 -ATOM 521 C CB . HIS A 1 63 ? -23.723 -12.871 12.995 1.00 15.20 ? 81 HIS A CB 1 -ATOM 522 C CG . HIS A 1 63 ? -24.790 -13.041 11.968 1.00 17.26 ? 81 HIS A CG 1 -ATOM 523 N ND1 . HIS A 1 63 ? -25.693 -12.041 11.673 1.00 18.38 ? 81 HIS A ND1 1 -ATOM 524 C CD2 . HIS A 1 63 ? -25.185 -14.131 11.271 1.00 17.38 ? 81 HIS A CD2 1 -ATOM 525 C CE1 . HIS A 1 63 ? -26.558 -12.491 10.789 1.00 18.47 ? 81 HIS A CE1 1 -ATOM 526 N NE2 . HIS A 1 63 ? -26.256 -13.775 10.520 1.00 18.01 ? 81 HIS A NE2 1 -ATOM 527 N N . SER A 1 64 ? -23.549 -13.163 16.723 1.00 12.84 ? 82 SER A N 1 -ATOM 528 C CA . SER A 1 64 ? -23.002 -13.741 17.966 1.00 12.91 ? 82 SER A CA 1 -ATOM 529 C C . SER A 1 64 ? -24.140 -14.347 18.802 1.00 14.96 ? 82 SER A C 1 -ATOM 530 O O . SER A 1 64 ? -25.105 -13.597 19.136 1.00 14.48 ? 82 SER A O 1 -ATOM 531 C CB . SER A 1 64 ? -22.223 -12.724 18.729 1.00 12.55 ? 82 SER A CB 1 -ATOM 532 O OG . SER A 1 64 ? -22.989 -11.574 19.045 1.00 11.44 ? 82 SER A OG 1 -ATOM 533 N N . ILE A 1 65 ? -24.002 -15.636 19.146 1.00 16.45 ? 83 ILE A N 1 -ATOM 534 C CA . ILE A 1 65 ? -24.969 -16.491 19.908 1.00 19.22 ? 83 ILE A CA 1 -ATOM 535 C C . ILE A 1 65 ? -24.265 -17.066 21.145 1.00 18.89 ? 83 ILE A C 1 -ATOM 536 O O . ILE A 1 65 ? -23.071 -17.452 21.023 1.00 17.93 ? 83 ILE A O 1 -ATOM 537 C CB . ILE A 1 65 ? -25.485 -17.648 19.023 1.00 21.03 ? 83 ILE A CB 1 -ATOM 538 C CG1 . ILE A 1 65 ? -26.260 -17.149 17.809 1.00 22.44 ? 83 ILE A CG1 1 -ATOM 539 C CG2 . ILE A 1 65 ? -26.295 -18.658 19.815 1.00 23.37 ? 83 ILE A CG2 1 -ATOM 540 C CD1 . ILE A 1 65 ? -27.125 -15.955 18.094 1.00 22.97 ? 83 ILE A CD1 1 -ATOM 541 N N . LEU A 1 66 ? -24.992 -17.207 22.260 1.00 17.58 ? 84 LEU A N 1 -ATOM 542 C CA . LEU A 1 66 ? -24.549 -18.047 23.403 1.00 18.26 ? 84 LEU A CA 1 -ATOM 543 C C . LEU A 1 66 ? -25.284 -19.396 23.355 1.00 19.81 ? 84 LEU A C 1 -ATOM 544 O O . LEU A 1 66 ? -26.505 -19.401 23.247 1.00 22.07 ? 84 LEU A O 1 -ATOM 545 C CB . LEU A 1 66 ? -24.764 -17.287 24.712 1.00 17.62 ? 84 LEU A CB 1 -ATOM 546 C CG . LEU A 1 66 ? -23.607 -16.369 25.121 1.00 17.55 ? 84 LEU A CG 1 -ATOM 547 C CD1 . LEU A 1 66 ? -22.371 -17.162 25.493 1.00 17.35 ? 84 LEU A CD1 1 -ATOM 548 C CD2 . LEU A 1 66 ? -23.266 -15.383 24.023 1.00 17.76 ? 84 LEU A CD2 1 -ATOM 549 N N . LYS A 1 67 ? -24.544 -20.503 23.378 1.00 21.52 ? 85 LYS A N 1 -ATOM 550 C CA . LYS A 1 67 ? -25.116 -21.859 23.211 1.00 22.19 ? 85 LYS A CA 1 -ATOM 551 C C . LYS A 1 67 ? -24.160 -22.914 23.786 1.00 21.96 ? 85 LYS A C 1 -ATOM 552 O O . LYS A 1 67 ? -23.035 -23.123 23.221 1.00 18.54 ? 85 LYS A O 1 -ATOM 553 C CB . LYS A 1 67 ? -25.386 -22.113 21.728 1.00 24.45 ? 85 LYS A CB 1 -ATOM 554 C CG . LYS A 1 67 ? -26.310 -23.281 21.421 1.00 28.39 ? 85 LYS A CG 1 -ATOM 555 C CD . LYS A 1 67 ? -26.898 -23.185 20.027 1.00 30.95 ? 85 LYS A CD 1 -ATOM 556 C CE . LYS A 1 67 ? -27.578 -24.457 19.576 1.00 34.53 ? 85 LYS A CE 1 -ATOM 557 N NZ . LYS A 1 67 ? -26.616 -25.579 19.499 1.00 36.00 ? 85 LYS A NZ 1 -ATOM 558 N N . ASP A 1 68 ? -24.616 -23.575 24.854 1.00 20.06 ? 86 ASP A N 1 -ATOM 559 C CA . ASP A 1 68 ? -24.073 -24.870 25.330 1.00 20.23 ? 86 ASP A CA 1 -ATOM 560 C C . ASP A 1 68 ? -22.610 -24.706 25.759 1.00 17.54 ? 86 ASP A C 1 -ATOM 561 O O . ASP A 1 68 ? -21.855 -25.632 25.530 1.00 17.16 ? 86 ASP A O 1 -ATOM 562 C CB . ASP A 1 68 ? -24.197 -25.947 24.250 1.00 22.35 ? 86 ASP A CB 1 -ATOM 563 C CG . ASP A 1 68 ? -25.623 -26.267 23.831 1.00 25.62 ? 86 ASP A CG 1 -ATOM 564 O OD1 . ASP A 1 68 ? -26.587 -25.967 24.609 1.00 31.54 ? 86 ASP A OD1 1 -ATOM 565 O OD2 . ASP A 1 68 ? -25.767 -26.784 22.725 1.00 25.65 ? 86 ASP A OD2 1 -ATOM 566 N N . GLY A 1 69 ? -22.257 -23.575 26.374 1.00 15.55 ? 87 GLY A N 1 -ATOM 567 C CA . GLY A 1 69 ? -20.907 -23.286 26.896 1.00 14.95 ? 87 GLY A CA 1 -ATOM 568 C C . GLY A 1 69 ? -19.985 -22.606 25.892 1.00 13.59 ? 87 GLY A C 1 -ATOM 569 O O . GLY A 1 69 ? -18.815 -22.396 26.249 1.00 13.94 ? 87 GLY A O 1 -ATOM 570 N N . ASN A 1 70 ? -20.467 -22.273 24.692 1.00 12.63 ? 88 ASN A N 1 -ATOM 571 C CA . ASN A 1 70 ? -19.682 -21.545 23.665 1.00 12.63 ? 88 ASN A CA 1 -ATOM 572 C C . ASN A 1 70 ? -20.325 -20.199 23.356 1.00 12.26 ? 88 ASN A C 1 -ATOM 573 O O . ASN A 1 70 ? -21.596 -20.097 23.359 1.00 12.25 ? 88 ASN A O 1 -ATOM 574 C CB . ASN A 1 70 ? -19.498 -22.362 22.386 1.00 13.20 ? 88 ASN A CB 1 -ATOM 575 C CG . ASN A 1 70 ? -18.762 -23.661 22.660 1.00 13.97 ? 88 ASN A CG 1 -ATOM 576 O OD1 . ASN A 1 70 ? -17.682 -23.661 23.259 1.00 14.56 ? 88 ASN A OD1 1 -ATOM 577 N ND2 . ASN A 1 70 ? -19.362 -24.767 22.261 1.00 13.28 ? 88 ASN A ND2 1 -ATOM 578 N N . LEU A 1 71 ? -19.470 -19.203 23.133 1.00 11.44 ? 89 LEU A N 1 -ATOM 579 C CA . LEU A 1 71 ? -19.773 -18.083 22.214 1.00 11.78 ? 89 LEU A CA 1 -ATOM 580 C C . LEU A 1 71 ? -19.634 -18.654 20.801 1.00 11.04 ? 89 LEU A C 1 -ATOM 581 O O . LEU A 1 71 ? -18.593 -19.185 20.482 1.00 10.93 ? 89 LEU A O 1 -ATOM 582 C CB . LEU A 1 71 ? -18.832 -16.899 22.459 1.00 12.16 ? 89 LEU A CB 1 -ATOM 583 C CG . LEU A 1 71 ? -18.791 -15.845 21.349 1.00 13.08 ? 89 LEU A CG 1 -ATOM 584 C CD1 . LEU A 1 71 ? -20.133 -15.148 21.227 1.00 13.62 ? 89 LEU A CD1 1 -ATOM 585 C CD2 . LEU A 1 71 ? -17.697 -14.818 21.592 1.00 13.75 ? 89 LEU A CD2 1 -ATOM 586 N N . GLU A 1 72 ? -20.685 -18.589 20.007 1.00 11.57 ? 90 GLU A N 1 -ATOM 587 C CA . GLU A 1 72 ? -20.656 -19.026 18.598 1.00 11.97 ? 90 GLU A CA 1 -ATOM 588 C C . GLU A 1 72 ? -20.613 -17.770 17.751 1.00 11.96 ? 90 GLU A C 1 -ATOM 589 O O . GLU A 1 72 ? -21.470 -16.883 17.948 1.00 10.75 ? 90 GLU A O 1 -ATOM 590 C CB . GLU A 1 72 ? -21.886 -19.836 18.221 1.00 12.67 ? 90 GLU A CB 1 -ATOM 591 C CG . GLU A 1 72 ? -22.037 -21.176 18.941 1.00 13.51 ? 90 GLU A CG 1 -ATOM 592 C CD . GLU A 1 72 ? -23.185 -22.041 18.394 1.00 14.05 ? 90 GLU A CD 1 -ATOM 593 O OE1 . GLU A 1 72 ? -23.838 -21.620 17.392 1.00 14.09 ? 90 GLU A OE1 1 -ATOM 594 O OE2 . GLU A 1 72 ? -23.396 -23.144 18.921 1.00 14.73 ? 90 GLU A OE2 1 -ATOM 595 N N . ILE A 1 73 ? -19.632 -17.694 16.871 1.00 12.10 ? 91 ILE A N 1 -ATOM 596 C CA . ILE A 1 73 ? -19.515 -16.574 15.904 1.00 12.59 ? 91 ILE A CA 1 -ATOM 597 C C . ILE A 1 73 ? -20.021 -17.073 14.559 1.00 12.57 ? 91 ILE A C 1 -ATOM 598 O O . ILE A 1 73 ? -19.336 -17.904 13.959 1.00 11.28 ? 91 ILE A O 1 -ATOM 599 C CB . ILE A 1 73 ? -18.073 -16.063 15.826 1.00 13.25 ? 91 ILE A CB 1 -ATOM 600 C CG1 . ILE A 1 73 ? -17.646 -15.456 17.159 1.00 13.46 ? 91 ILE A CG1 1 -ATOM 601 C CG2 . ILE A 1 73 ? -17.926 -15.069 14.667 1.00 13.57 ? 91 ILE A CG2 1 -ATOM 602 C CD1 . ILE A 1 73 ? -18.294 -14.123 17.442 1.00 13.55 ? 91 ILE A CD1 1 -ATOM 603 N N . LYS A 1 74 ? -21.180 -16.566 14.137 1.00 14.26 ? 92 LYS A N 1 -ATOM 604 C CA . LYS A 1 74 ? -21.940 -17.036 12.947 1.00 16.64 ? 92 LYS A CA 1 -ATOM 605 C C . LYS A 1 74 ? -21.573 -16.213 11.701 1.00 17.60 ? 92 LYS A C 1 -ATOM 606 O O . LYS A 1 74 ? -20.974 -15.106 11.823 1.00 18.36 ? 92 LYS A O 1 -ATOM 607 C CB . LYS A 1 74 ? -23.451 -16.969 13.226 1.00 17.96 ? 92 LYS A CB 1 -ATOM 608 C CG . LYS A 1 74 ? -23.944 -17.704 14.472 1.00 19.28 ? 92 LYS A CG 1 -ATOM 609 C CD . LYS A 1 74 ? -23.696 -19.181 14.431 1.00 21.09 ? 92 LYS A CD 1 -ATOM 610 C CE . LYS A 1 74 ? -24.939 -20.032 14.566 1.00 22.47 ? 92 LYS A CE 1 -ATOM 611 N NZ . LYS A 1 74 ? -24.596 -21.462 14.358 1.00 23.02 ? 92 LYS A NZ 1 -ATOM 612 N N . ALA A 1 75 ? -21.928 -16.744 10.531 1.00 18.28 ? 93 ALA A N 1 -ATOM 613 C CA . ALA A 1 75 ? -21.847 -16.071 9.218 1.00 20.38 ? 93 ALA A CA 1 -ATOM 614 C C . ALA A 1 75 ? -23.076 -16.448 8.372 1.00 23.54 ? 93 ALA A C 1 -ATOM 615 O O . ALA A 1 75 ? -23.456 -17.645 8.356 1.00 24.80 ? 93 ALA A O 1 -ATOM 616 C CB . ALA A 1 75 ? -20.560 -16.470 8.542 1.00 20.72 ? 93 ALA A CB 1 -ATOM 617 N N . GLU A 1 76 ? -23.669 -15.463 7.689 1.00 25.79 ? 94 GLU A N 1 -ATOM 618 C CA . GLU A 1 76 ? -24.858 -15.621 6.809 1.00 25.68 ? 94 GLU A CA 1 -ATOM 619 C C . GLU A 1 76 ? -24.659 -14.759 5.557 1.00 26.07 ? 94 GLU A C 1 -ATOM 620 O O . GLU A 1 76 ? -23.988 -13.707 5.647 1.00 23.50 ? 94 GLU A O 1 -ATOM 621 C CB . GLU A 1 76 ? -26.108 -15.233 7.598 1.00 28.27 ? 94 GLU A CB 1 -ATOM 622 C CG . GLU A 1 76 ? -27.412 -15.840 7.085 1.00 30.82 ? 94 GLU A CG 1 -ATOM 623 C CD . GLU A 1 76 ? -28.630 -15.543 7.955 1.00 33.55 ? 94 GLU A CD 1 -ATOM 624 O OE1 . GLU A 1 76 ? -28.455 -14.934 9.038 1.00 31.75 ? 94 GLU A OE1 1 -ATOM 625 O OE2 . GLU A 1 76 ? -29.764 -15.927 7.555 1.00 38.60 ? 94 GLU A OE2 1 -ATOM 626 N N . ARG A 1 77 ? -25.203 -15.193 4.418 1.00 26.29 ? 95 ARG A N 1 -ATOM 627 C CA . ARG A 1 77 ? -25.300 -14.344 3.208 1.00 25.05 ? 95 ARG A CA 1 -ATOM 628 C C . ARG A 1 77 ? -26.061 -13.075 3.587 1.00 23.84 ? 95 ARG A C 1 -ATOM 629 O O . ARG A 1 77 ? -27.114 -13.202 4.198 1.00 22.53 ? 95 ARG A O 1 -ATOM 630 C CB . ARG A 1 77 ? -26.029 -15.079 2.076 1.00 26.07 ? 95 ARG A CB 1 -ATOM 631 C CG . ARG A 1 77 ? -26.227 -14.249 0.813 1.00 23.86 ? 95 ARG A CG 1 -ATOM 632 C CD . ARG A 1 77 ? -24.893 -13.782 0.287 1.00 23.46 ? 95 ARG A CD 1 -ATOM 633 N NE . ARG A 1 77 ? -24.092 -14.918 -0.125 1.00 23.11 ? 95 ARG A NE 1 -ATOM 634 C CZ . ARG A 1 77 ? -22.759 -14.962 -0.178 1.00 24.03 ? 95 ARG A CZ 1 -ATOM 635 N NH1 . ARG A 1 77 ? -22.016 -13.920 0.175 1.00 23.19 ? 95 ARG A NH1 1 -ATOM 636 N NH2 . ARG A 1 77 ? -22.170 -16.075 -0.585 1.00 23.95 ? 95 ARG A NH2 1 -ATOM 637 N N . LYS A 1 78 ? -25.492 -11.904 3.319 1.00 25.08 ? 96 LYS A N 1 -ATOM 638 C CA . LYS A 1 78 ? -26.238 -10.624 3.247 1.00 27.13 ? 96 LYS A CA 1 -ATOM 639 C C . LYS A 1 78 ? -26.435 -10.300 1.763 1.00 27.72 ? 96 LYS A C 1 -ATOM 640 O O . LYS A 1 78 ? -25.498 -9.920 1.062 1.00 23.76 ? 96 LYS A O 1 -ATOM 641 C CB . LYS A 1 78 ? -25.498 -9.530 4.007 1.00 27.94 ? 96 LYS A CB 1 -ATOM 642 C CG . LYS A 1 78 ? -26.181 -8.173 3.984 1.00 28.86 ? 96 LYS A CG 1 -ATOM 643 C CD . LYS A 1 78 ? -25.168 -7.037 3.916 1.00 31.03 ? 96 LYS A CD 1 -ATOM 644 C CE . LYS A 1 78 ? -25.632 -5.754 4.570 1.00 31.42 ? 96 LYS A CE 1 -ATOM 645 N NZ . LYS A 1 78 ? -26.925 -5.296 4.019 1.00 30.83 ? 96 LYS A NZ 1 -ATOM 646 N N . PRO A 1 79 ? -27.647 -10.536 1.214 1.00 30.75 ? 97 PRO A N 1 -ATOM 647 C CA . PRO A 1 79 ? -27.855 -10.461 -0.228 1.00 33.31 ? 97 PRO A CA 1 -ATOM 648 C C . PRO A 1 79 ? -27.478 -9.061 -0.683 1.00 32.41 ? 97 PRO A C 1 -ATOM 649 O O . PRO A 1 79 ? -27.784 -8.108 0.028 1.00 33.41 ? 97 PRO A O 1 -ATOM 650 C CB . PRO A 1 79 ? -29.349 -10.746 -0.420 1.00 34.41 ? 97 PRO A CB 1 -ATOM 651 C CG . PRO A 1 79 ? -29.761 -11.458 0.859 1.00 33.76 ? 97 PRO A CG 1 -ATOM 652 C CD . PRO A 1 79 ? -28.888 -10.858 1.939 1.00 32.57 ? 97 PRO A CD 1 -ATOM 653 N N . PRO A 1 80 ? -26.838 -8.904 -1.866 1.00 32.52 ? 98 PRO A N 1 -ATOM 654 C CA . PRO A 1 80 ? -26.629 -10.000 -2.813 1.00 33.30 ? 98 PRO A CA 1 -ATOM 655 C C . PRO A 1 80 ? -25.357 -10.836 -2.623 1.00 36.38 ? 98 PRO A C 1 -ATOM 656 O O . PRO A 1 80 ? -25.436 -12.039 -2.825 1.00 38.88 ? 98 PRO A O 1 -ATOM 657 C CB . PRO A 1 80 ? -26.490 -9.320 -4.182 1.00 31.95 ? 98 PRO A CB 1 -ATOM 658 C CG . PRO A 1 80 ? -26.557 -7.834 -3.907 1.00 32.42 ? 98 PRO A CG 1 -ATOM 659 C CD . PRO A 1 80 ? -26.361 -7.636 -2.415 1.00 32.62 ? 98 PRO A CD 1 -ATOM 660 N N . ASN A 1 81 ? -24.226 -10.203 -2.286 1.00 35.22 ? 99 ASN A N 1 -ATOM 661 C CA . ASN A 1 81 ? -22.895 -10.867 -2.309 1.00 35.85 ? 99 ASN A CA 1 -ATOM 662 C C . ASN A 1 81 ? -22.076 -10.571 -1.039 1.00 32.56 ? 99 ASN A C 1 -ATOM 663 O O . ASN A 1 81 ? -20.860 -10.809 -1.084 1.00 32.18 ? 99 ASN A O 1 -ATOM 664 C CB . ASN A 1 81 ? -22.115 -10.443 -3.556 1.00 37.41 ? 99 ASN A CB 1 -ATOM 665 C CG . ASN A 1 81 ? -21.708 -8.985 -3.514 1.00 38.90 ? 99 ASN A CG 1 -ATOM 666 O OD1 . ASN A 1 81 ? -22.330 -8.176 -2.822 1.00 41.26 ? 99 ASN A OD1 1 -ATOM 667 N ND2 . ASN A 1 81 ? -20.658 -8.646 -4.243 1.00 39.10 ? 99 ASN A ND2 1 -ATOM 668 N N . LYS A 1 82 ? -22.691 -10.093 0.049 1.00 30.99 ? 100 LYS A N 1 -ATOM 669 C CA . LYS A 1 82 ? -21.961 -9.741 1.298 1.00 28.35 ? 100 LYS A CA 1 -ATOM 670 C C . LYS A 1 82 ? -22.141 -10.862 2.334 1.00 26.72 ? 100 LYS A C 1 -ATOM 671 O O . LYS A 1 82 ? -22.870 -11.842 2.060 1.00 24.93 ? 100 LYS A O 1 -ATOM 672 C CB . LYS A 1 82 ? -22.371 -8.335 1.750 1.00 29.63 ? 100 LYS A CB 1 -ATOM 673 C CG . LYS A 1 82 ? -21.770 -7.229 0.875 1.00 32.60 ? 100 LYS A CG 1 -ATOM 674 C CD . LYS A 1 82 ? -22.071 -5.792 1.267 1.00 35.39 ? 100 LYS A CD 1 -ATOM 675 C CE . LYS A 1 82 ? -21.325 -5.308 2.498 1.00 41.49 ? 100 LYS A CE 1 -ATOM 676 N NZ . LYS A 1 82 ? -19.989 -4.732 2.189 1.00 44.81 ? 100 LYS A NZ 1 -ATOM 677 N N . VAL A 1 83 ? -21.440 -10.754 3.466 1.00 24.91 ? 101 VAL A N 1 -ATOM 678 C CA . VAL A 1 83 ? -21.430 -11.771 4.558 1.00 21.28 ? 101 VAL A CA 1 -ATOM 679 C C . VAL A 1 83 ? -21.631 -11.049 5.894 1.00 20.65 ? 101 VAL A C 1 -ATOM 680 O O . VAL A 1 83 ? -20.706 -10.340 6.351 1.00 20.52 ? 101 VAL A O 1 -ATOM 681 C CB . VAL A 1 83 ? -20.124 -12.592 4.589 1.00 20.88 ? 101 VAL A CB 1 -ATOM 682 C CG1 . VAL A 1 83 ? -20.213 -13.729 5.603 1.00 19.78 ? 101 VAL A CG1 1 -ATOM 683 C CG2 . VAL A 1 83 ? -19.715 -13.115 3.221 1.00 19.87 ? 101 VAL A CG2 1 -ATOM 684 N N . TYR A 1 84 ? -22.790 -11.244 6.510 1.00 20.16 ? 102 TYR A N 1 -ATOM 685 C CA . TYR A 1 84 ? -23.019 -10.934 7.936 1.00 19.36 ? 102 TYR A CA 1 -ATOM 686 C C . TYR A 1 84 ? -21.954 -11.692 8.738 1.00 17.91 ? 102 TYR A C 1 -ATOM 687 O O . TYR A 1 84 ? -21.803 -12.906 8.534 1.00 18.00 ? 102 TYR A O 1 -ATOM 688 C CB . TYR A 1 84 ? -24.433 -11.323 8.351 1.00 20.28 ? 102 TYR A CB 1 -ATOM 689 C CG . TYR A 1 84 ? -25.547 -10.431 7.859 1.00 23.07 ? 102 TYR A CG 1 -ATOM 690 C CD1 . TYR A 1 84 ? -25.586 -9.076 8.157 1.00 23.79 ? 102 TYR A CD1 1 -ATOM 691 C CD2 . TYR A 1 84 ? -26.623 -10.971 7.168 1.00 23.25 ? 102 TYR A CD2 1 -ATOM 692 C CE1 . TYR A 1 84 ? -26.642 -8.276 7.735 1.00 25.03 ? 102 TYR A CE1 1 -ATOM 693 C CE2 . TYR A 1 84 ? -27.689 -10.191 6.754 1.00 24.99 ? 102 TYR A CE2 1 -ATOM 694 C CZ . TYR A 1 84 ? -27.706 -8.841 7.048 1.00 25.79 ? 102 TYR A CZ 1 -ATOM 695 O OH . TYR A 1 84 ? -28.764 -8.092 6.627 1.00 25.85 ? 102 TYR A OH 1 -ATOM 696 N N . CYS A 1 85 ? -21.225 -10.990 9.594 1.00 16.25 ? 103 CYS A N 1 -ATOM 697 C CA . CYS A 1 85 ? -20.115 -11.559 10.401 1.00 15.65 ? 103 CYS A CA 1 -ATOM 698 C C . CYS A 1 85 ? -20.352 -11.241 11.877 1.00 14.17 ? 103 CYS A C 1 -ATOM 699 O O . CYS A 1 85 ? -20.506 -10.065 12.186 1.00 13.40 ? 103 CYS A O 1 -ATOM 700 C CB . CYS A 1 85 ? -18.773 -11.003 9.961 1.00 16.10 ? 103 CYS A CB 1 -ATOM 701 S SG . CYS A 1 85 ? -18.250 -11.575 8.323 1.00 17.26 ? 103 CYS A SG 1 -ATOM 702 N N . GLY A 1 86 ? -20.378 -12.255 12.740 1.00 13.19 ? 104 GLY A N 1 -ATOM 703 C CA . GLY A 1 86 ? -20.422 -12.087 14.206 1.00 13.12 ? 104 GLY A CA 1 -ATOM 704 C C . GLY A 1 86 ? -19.160 -11.424 14.746 1.00 12.60 ? 104 GLY A C 1 -ATOM 705 O O . GLY A 1 86 ? -18.082 -11.599 14.161 1.00 12.40 ? 104 GLY A O 1 -ATOM 706 N N . VAL A 1 87 ? -19.294 -10.625 15.800 1.00 12.35 ? 105 VAL A N 1 -ATOM 707 C CA . VAL A 1 87 ? -18.181 -9.815 16.373 1.00 11.49 ? 105 VAL A CA 1 -ATOM 708 C C . VAL A 1 87 ? -18.603 -9.458 17.795 1.00 11.40 ? 105 VAL A C 1 -ATOM 709 O O . VAL A 1 87 ? -19.749 -9.031 17.972 1.00 10.71 ? 105 VAL A O 1 -ATOM 710 C CB . VAL A 1 87 ? -17.862 -8.554 15.547 1.00 11.38 ? 105 VAL A CB 1 -ATOM 711 C CG1 . VAL A 1 87 ? -19.097 -7.742 15.194 1.00 11.57 ? 105 VAL A CG1 1 -ATOM 712 C CG2 . VAL A 1 87 ? -16.836 -7.674 16.250 1.00 11.23 ? 105 VAL A CG2 1 -ATOM 713 N N . ILE A 1 88 ? -17.733 -9.704 18.766 1.00 11.12 ? 106 ILE A N 1 -ATOM 714 C CA . ILE A 1 88 ? -17.868 -9.132 20.128 1.00 11.34 ? 106 ILE A CA 1 -ATOM 715 C C . ILE A 1 88 ? -16.553 -8.417 20.442 1.00 11.64 ? 106 ILE A C 1 -ATOM 716 O O . ILE A 1 88 ? -15.527 -8.756 19.824 1.00 11.26 ? 106 ILE A O 1 -ATOM 717 C CB . ILE A 1 88 ? -18.302 -10.196 21.163 1.00 11.48 ? 106 ILE A CB 1 -ATOM 718 C CG1 . ILE A 1 88 ? -17.170 -11.021 21.767 1.00 11.35 ? 106 ILE A CG1 1 -ATOM 719 C CG2 . ILE A 1 88 ? -19.388 -11.095 20.590 1.00 12.06 ? 106 ILE A CG2 1 -ATOM 720 C CD1 . ILE A 1 88 ? -17.546 -11.592 23.113 1.00 11.73 ? 106 ILE A CD1 1 -ATOM 721 N N . SER A 1 89 ? -16.617 -7.377 21.264 1.00 11.59 ? 107 SER A N 1 -ATOM 722 C CA . SER A 1 89 ? -15.441 -6.581 21.682 1.00 12.33 ? 107 SER A CA 1 -ATOM 723 C C . SER A 1 89 ? -15.635 -6.206 23.154 1.00 12.51 ? 107 SER A C 1 -ATOM 724 O O . SER A 1 89 ? -16.777 -6.102 23.597 1.00 10.61 ? 107 SER A O 1 -ATOM 725 C CB . SER A 1 89 ? -15.215 -5.356 20.800 1.00 12.15 ? 107 SER A CB 1 -ATOM 726 O OG . SER A 1 89 ? -16.381 -4.534 20.745 1.00 12.47 ? 107 SER A OG 1 -ATOM 727 N N . SER A 1 90 ? -14.535 -6.067 23.888 1.00 13.30 ? 108 SER A N 1 -ATOM 728 C CA . SER A 1 90 ? -14.567 -5.737 25.331 1.00 13.84 ? 108 SER A CA 1 -ATOM 729 C C . SER A 1 90 ? -15.004 -4.279 25.504 1.00 14.52 ? 108 SER A C 1 -ATOM 730 O O . SER A 1 90 ? -14.814 -3.462 24.565 1.00 13.65 ? 108 SER A O 1 -ATOM 731 C CB . SER A 1 90 ? -13.237 -6.012 25.963 1.00 14.33 ? 108 SER A CB 1 -ATOM 732 O OG . SER A 1 90 ? -12.172 -5.366 25.263 1.00 13.97 ? 108 SER A OG 1 -ATOM 733 N N . ARG A 1 91 ? -15.588 -3.975 26.660 1.00 17.02 ? 109 ARG A N 1 -ATOM 734 C CA . ARG A 1 91 ? -15.840 -2.582 27.092 1.00 18.54 ? 109 ARG A CA 1 -ATOM 735 C C . ARG A 1 91 ? -14.561 -2.064 27.726 1.00 19.56 ? 109 ARG A C 1 -ATOM 736 O O . ARG A 1 91 ? -14.343 -0.864 27.618 1.00 20.87 ? 109 ARG A O 1 -ATOM 737 C CB . ARG A 1 91 ? -17.020 -2.470 28.055 1.00 19.48 ? 109 ARG A CB 1 -ATOM 738 C CG . ARG A 1 91 ? -18.338 -2.894 27.429 1.00 21.56 ? 109 ARG A CG 1 -ATOM 739 C CD . ARG A 1 91 ? -19.549 -2.656 28.303 1.00 22.73 ? 109 ARG A CD 1 -ATOM 740 N NE . ARG A 1 91 ? -20.643 -3.306 27.606 1.00 26.01 ? 109 ARG A NE 1 -ATOM 741 C CZ . ARG A 1 91 ? -21.386 -2.773 26.627 1.00 27.78 ? 109 ARG A CZ 1 -ATOM 742 N NH1 . ARG A 1 91 ? -21.191 -1.521 26.235 1.00 25.96 ? 109 ARG A NH1 1 -ATOM 743 N NH2 . ARG A 1 91 ? -22.349 -3.502 26.064 1.00 25.99 ? 109 ARG A NH2 1 -ATOM 744 N N . LYS A 1 92 ? -13.762 -2.940 28.347 1.00 20.34 ? 110 LYS A N 1 -ATOM 745 C CA . LYS A 1 92 ? -12.541 -2.540 29.089 1.00 22.61 ? 110 LYS A CA 1 -ATOM 746 C C . LYS A 1 92 ? -11.300 -2.833 28.229 1.00 22.64 ? 110 LYS A C 1 -ATOM 747 O O . LYS A 1 92 ? -11.349 -3.748 27.364 1.00 21.26 ? 110 LYS A O 1 -ATOM 748 C CB . LYS A 1 92 ? -12.472 -3.232 30.454 1.00 26.35 ? 110 LYS A CB 1 -ATOM 749 C CG . LYS A 1 92 ? -13.574 -2.840 31.435 1.00 30.58 ? 110 LYS A CG 1 -ATOM 750 C CD . LYS A 1 92 ? -13.359 -1.510 32.127 1.00 33.13 ? 110 LYS A CD 1 -ATOM 751 C CE . LYS A 1 92 ? -14.647 -0.912 32.663 1.00 36.97 ? 110 LYS A CE 1 -ATOM 752 N NZ . LYS A 1 92 ? -15.181 -1.715 33.787 1.00 37.56 ? 110 LYS A NZ 1 -ATOM 753 N N . GLU A 1 93 ? -10.249 -2.045 28.449 1.00 19.12 ? 111 GLU A N 1 -ATOM 754 C CA . GLU A 1 93 ? -8.982 -2.080 27.694 1.00 18.01 ? 111 GLU A CA 1 -ATOM 755 C C . GLU A 1 93 ? -8.020 -2.992 28.443 1.00 17.33 ? 111 GLU A C 1 -ATOM 756 O O . GLU A 1 93 ? -8.153 -3.125 29.686 1.00 15.91 ? 111 GLU A O 1 -ATOM 757 C CB . GLU A 1 93 ? -8.419 -0.664 27.552 1.00 18.40 ? 111 GLU A CB 1 -ATOM 758 C CG . GLU A 1 93 ? -9.170 0.210 26.562 1.00 17.90 ? 111 GLU A CG 1 -ATOM 759 C CD . GLU A 1 93 ? -8.631 1.628 26.407 1.00 18.66 ? 111 GLU A CD 1 -ATOM 760 O OE1 . GLU A 1 93 ? -7.872 2.063 27.292 1.00 18.95 ? 111 GLU A OE1 1 -ATOM 761 O OE2 . GLU A 1 93 ? -8.940 2.284 25.389 1.00 18.75 ? 111 GLU A OE2 1 -ATOM 762 N N . VAL A 1 94 ? -7.093 -3.600 27.702 1.00 16.32 ? 112 VAL A N 1 -ATOM 763 C CA . VAL A 1 94 ? -5.917 -4.308 28.274 1.00 15.25 ? 112 VAL A CA 1 -ATOM 764 C C . VAL A 1 94 ? -4.665 -3.492 27.947 1.00 14.44 ? 112 VAL A C 1 -ATOM 765 O O . VAL A 1 94 ? -4.524 -3.007 26.812 1.00 12.75 ? 112 VAL A O 1 -ATOM 766 C CB . VAL A 1 94 ? -5.807 -5.769 27.779 1.00 15.86 ? 112 VAL A CB 1 -ATOM 767 C CG1 . VAL A 1 94 ? -5.717 -5.887 26.272 1.00 15.58 ? 112 VAL A CG1 1 -ATOM 768 C CG2 . VAL A 1 94 ? -4.617 -6.482 28.420 1.00 16.10 ? 112 VAL A CG2 1 -ATOM 769 N N . ILE A 1 95 ? -3.782 -3.372 28.929 1.00 14.65 ? 113 ILE A N 1 -ATOM 770 C CA . ILE A 1 95 ? -2.426 -2.785 28.751 1.00 15.76 ? 113 ILE A CA 1 -ATOM 771 C C . ILE A 1 95 ? -1.401 -3.817 29.237 1.00 15.56 ? 113 ILE A C 1 -ATOM 772 O O . ILE A 1 95 ? -1.718 -4.625 30.142 1.00 15.81 ? 113 ILE A O 1 -ATOM 773 C CB . ILE A 1 95 ? -2.326 -1.418 29.466 1.00 16.52 ? 113 ILE A CB 1 -ATOM 774 C CG1 . ILE A 1 95 ? -1.037 -0.681 29.088 1.00 16.96 ? 113 ILE A CG1 1 -ATOM 775 C CG2 . ILE A 1 95 ? -2.464 -1.557 30.982 1.00 17.00 ? 113 ILE A CG2 1 -ATOM 776 C CD1 . ILE A 1 95 ? -0.917 -0.363 27.627 1.00 17.33 ? 113 ILE A CD1 1 -ATOM 777 N N . TYR A 1 96 ? -0.211 -3.819 28.649 1.00 15.13 ? 114 TYR A N 1 -ATOM 778 C CA . TYR A 1 96 ? 0.919 -4.644 29.142 1.00 15.38 ? 114 TYR A CA 1 -ATOM 779 C C . TYR A 1 96 ? 1.178 -4.328 30.616 1.00 15.46 ? 114 TYR A C 1 -ATOM 780 O O . TYR A 1 96 ? 0.919 -3.221 31.089 1.00 17.28 ? 114 TYR A O 1 -ATOM 781 C CB . TYR A 1 96 ? 2.168 -4.409 28.300 1.00 15.44 ? 114 TYR A CB 1 -ATOM 782 C CG . TYR A 1 96 ? 2.802 -3.049 28.466 1.00 15.44 ? 114 TYR A CG 1 -ATOM 783 C CD1 . TYR A 1 96 ? 3.584 -2.766 29.578 1.00 15.31 ? 114 TYR A CD1 1 -ATOM 784 C CD2 . TYR A 1 96 ? 2.657 -2.065 27.496 1.00 15.72 ? 114 TYR A CD2 1 -ATOM 785 C CE1 . TYR A 1 96 ? 4.186 -1.527 29.743 1.00 15.81 ? 114 TYR A CE1 1 -ATOM 786 C CE2 . TYR A 1 96 ? 3.268 -0.821 27.636 1.00 16.51 ? 114 TYR A CE2 1 -ATOM 787 C CZ . TYR A 1 96 ? 4.027 -0.555 28.771 1.00 16.00 ? 114 TYR A CZ 1 -ATOM 788 O OH . TYR A 1 96 ? 4.636 0.640 28.944 1.00 17.04 ? 114 TYR A OH 1 -ATOM 789 N N . PRO A 1 97 ? 1.733 -5.278 31.393 1.00 15.05 ? 115 PRO A N 1 -ATOM 790 C CA . PRO A 1 97 ? 1.926 -6.650 30.935 1.00 14.48 ? 115 PRO A CA 1 -ATOM 791 C C . PRO A 1 97 ? 0.623 -7.438 31.082 1.00 14.12 ? 115 PRO A C 1 -ATOM 792 O O . PRO A 1 97 ? -0.017 -7.291 32.089 1.00 14.82 ? 115 PRO A O 1 -ATOM 793 C CB . PRO A 1 97 ? 3.002 -7.182 31.896 1.00 14.63 ? 115 PRO A CB 1 -ATOM 794 C CG . PRO A 1 97 ? 2.730 -6.430 33.168 1.00 15.24 ? 115 PRO A CG 1 -ATOM 795 C CD . PRO A 1 97 ? 2.273 -5.052 32.740 1.00 15.16 ? 115 PRO A CD 1 -ATOM 796 N N . ALA A 1 98 ? 0.279 -8.283 30.115 1.00 13.69 ? 116 ALA A N 1 -ATOM 797 C CA . ALA A 1 98 ? -0.892 -9.176 30.231 1.00 13.19 ? 116 ALA A CA 1 -ATOM 798 C C . ALA A 1 98 ? -0.661 -10.490 29.496 1.00 12.44 ? 116 ALA A C 1 -ATOM 799 O O . ALA A 1 98 ? 0.148 -10.531 28.574 1.00 13.29 ? 116 ALA A O 1 -ATOM 800 C CB . ALA A 1 98 ? -2.112 -8.457 29.715 1.00 13.34 ? 116 ALA A CB 1 -ATOM 801 N N . TYR A 1 99 ? -1.372 -11.534 29.897 1.00 11.92 ? 117 TYR A N 1 -ATOM 802 C CA . TYR A 1 99 ? -1.509 -12.771 29.094 1.00 11.45 ? 117 TYR A CA 1 -ATOM 803 C C . TYR A 1 99 ? -2.965 -12.857 28.635 1.00 11.77 ? 117 TYR A C 1 -ATOM 804 O O . TYR A 1 99 ? -3.899 -12.892 29.486 1.00 11.22 ? 117 TYR A O 1 -ATOM 805 C CB . TYR A 1 99 ? -1.055 -14.022 29.854 1.00 11.22 ? 117 TYR A CB 1 -ATOM 806 C CG . TYR A 1 99 ? -1.061 -15.265 28.999 1.00 10.89 ? 117 TYR A CG 1 -ATOM 807 C CD1 . TYR A 1 99 ? -0.171 -15.414 27.957 1.00 10.96 ? 117 TYR A CD1 1 -ATOM 808 C CD2 . TYR A 1 99 ? -1.997 -16.268 29.184 1.00 11.26 ? 117 TYR A CD2 1 -ATOM 809 C CE1 . TYR A 1 99 ? -0.178 -16.534 27.145 1.00 10.82 ? 117 TYR A CE1 1 -ATOM 810 C CE2 . TYR A 1 99 ? -1.994 -17.412 28.408 1.00 10.91 ? 117 TYR A CE2 1 -ATOM 811 C CZ . TYR A 1 99 ? -1.093 -17.538 27.370 1.00 10.89 ? 117 TYR A CZ 1 -ATOM 812 O OH . TYR A 1 99 ? -1.103 -18.638 26.574 1.00 10.44 ? 117 TYR A OH 1 -ATOM 813 N N . MET A 1 100 ? -3.150 -12.818 27.317 1.00 11.41 ? 118 MET A N 1 -ATOM 814 C CA . MET A 1 100 ? -4.479 -12.868 26.670 1.00 11.05 ? 118 MET A CA 1 -ATOM 815 C C . MET A 1 100 ? -4.537 -14.155 25.848 1.00 10.31 ? 118 MET A C 1 -ATOM 816 O O . MET A 1 100 ? -3.702 -14.331 24.945 1.00 9.58 ? 118 MET A O 1 -ATOM 817 C CB . MET A 1 100 ? -4.740 -11.651 25.776 1.00 11.76 ? 118 MET A CB 1 -ATOM 818 C CG . MET A 1 100 ? -4.445 -10.305 26.428 1.00 12.28 ? 118 MET A CG 1 -ATOM 819 S SD . MET A 1 100 ? -2.823 -9.655 26.005 1.00 13.66 ? 118 MET A SD 1 -ATOM 820 C CE . MET A 1 100 ? -3.046 -9.149 24.302 1.00 13.16 ? 118 MET A CE 1 -ATOM 821 N N . GLU A 1 101 ? -5.525 -15.001 26.133 1.00 10.09 ? 119 GLU A N 1 -ATOM 822 C CA . GLU A 1 101 ? -5.634 -16.334 25.509 1.00 9.74 ? 119 GLU A CA 1 -ATOM 823 C C . GLU A 1 101 ? -7.102 -16.670 25.289 1.00 9.37 ? 119 GLU A C 1 -ATOM 824 O O . GLU A 1 101 ? -7.891 -16.522 26.200 1.00 9.66 ? 119 GLU A O 1 -ATOM 825 C CB . GLU A 1 101 ? -4.972 -17.386 26.386 1.00 9.56 ? 119 GLU A CB 1 -ATOM 826 C CG . GLU A 1 101 ? -4.789 -18.729 25.710 1.00 9.35 ? 119 GLU A CG 1 -ATOM 827 C CD . GLU A 1 101 ? -4.171 -19.727 26.664 1.00 8.98 ? 119 GLU A CD 1 -ATOM 828 O OE1 . GLU A 1 101 ? -4.785 -19.955 27.708 1.00 8.49 ? 119 GLU A OE1 1 -ATOM 829 O OE2 . GLU A 1 101 ? -3.083 -20.244 26.372 1.00 8.81 ? 119 GLU A OE2 1 -ATOM 830 N N . ILE A 1 102 ? -7.414 -17.175 24.111 1.00 8.94 ? 120 ILE A N 1 -ATOM 831 C CA . ILE A 1 102 ? -8.773 -17.652 23.754 1.00 9.01 ? 120 ILE A CA 1 -ATOM 832 C C . ILE A 1 102 ? -8.660 -19.165 23.506 1.00 9.37 ? 120 ILE A C 1 -ATOM 833 O O . ILE A 1 102 ? -7.656 -19.625 22.976 1.00 9.49 ? 120 ILE A O 1 -ATOM 834 C CB . ILE A 1 102 ? -9.308 -16.879 22.531 1.00 8.83 ? 120 ILE A CB 1 -ATOM 835 C CG1 . ILE A 1 102 ? -10.827 -16.993 22.394 1.00 8.99 ? 120 ILE A CG1 1 -ATOM 836 C CG2 . ILE A 1 102 ? -8.569 -17.310 21.260 1.00 8.60 ? 120 ILE A CG2 1 -ATOM 837 C CD1 . ILE A 1 102 ? -11.423 -16.117 21.314 1.00 8.79 ? 120 ILE A CD1 1 -ATOM 838 N N . LYS A 1 103 ? -9.695 -19.898 23.847 1.00 9.80 ? 121 LYS A N 1 -ATOM 839 C CA . LYS A 1 103 ? -9.872 -21.301 23.449 1.00 10.28 ? 121 LYS A CA 1 -ATOM 840 C C . LYS A 1 103 ? -10.933 -21.296 22.355 1.00 10.61 ? 121 LYS A C 1 -ATOM 841 O O . LYS A 1 103 ? -12.096 -20.969 22.657 1.00 10.42 ? 121 LYS A O 1 -ATOM 842 C CB . LYS A 1 103 ? -10.282 -22.124 24.673 1.00 10.45 ? 121 LYS A CB 1 -ATOM 843 C CG . LYS A 1 103 ? -10.453 -23.609 24.402 1.00 10.32 ? 121 LYS A CG 1 -ATOM 844 C CD . LYS A 1 103 ? -10.939 -24.361 25.594 1.00 10.77 ? 121 LYS A CD 1 -ATOM 845 C CE . LYS A 1 103 ? -11.194 -25.824 25.272 1.00 11.48 ? 121 LYS A CE 1 -ATOM 846 N NZ . LYS A 1 103 ? -11.966 -26.494 26.343 1.00 11.82 ? 121 LYS A NZ 1 -ATOM 847 N N . MET A 1 104 ? -10.564 -21.608 21.118 1.00 11.44 ? 122 MET A N 1 -ATOM 848 C CA . MET A 1 104 ? -11.584 -21.637 20.043 1.00 11.75 ? 122 MET A CA 1 -ATOM 849 C C . MET A 1 104 ? -11.359 -22.772 19.042 1.00 11.93 ? 122 MET A C 1 -ATOM 850 O O . MET A 1 104 ? -10.228 -23.255 18.817 1.00 11.42 ? 122 MET A O 1 -ATOM 851 C CB . MET A 1 104 ? -11.688 -20.299 19.318 1.00 12.67 ? 122 MET A CB 1 -ATOM 852 C CG . MET A 1 104 ? -10.428 -19.869 18.620 1.00 13.51 ? 122 MET A CG 1 -ATOM 853 S SD . MET A 1 104 ? -10.717 -18.354 17.625 1.00 15.28 ? 122 MET A SD 1 -ATOM 854 C CE . MET A 1 104 ? -9.070 -18.176 16.933 1.00 14.78 ? 122 MET A CE 1 -ATOM 855 N N . LYS A 1 105 ? -12.479 -23.223 18.509 1.00 12.77 ? 123 LYS A N 1 -ATOM 856 C CA . LYS A 1 105 ? -12.551 -24.091 17.317 1.00 13.75 ? 123 LYS A CA 1 -ATOM 857 C C . LYS A 1 105 ? -12.952 -23.166 16.169 1.00 12.62 ? 123 LYS A C 1 -ATOM 858 O O . LYS A 1 105 ? -14.133 -22.719 16.115 1.00 10.90 ? 123 LYS A O 1 -ATOM 859 C CB . LYS A 1 105 ? -13.507 -25.256 17.591 1.00 14.34 ? 123 LYS A CB 1 -ATOM 860 C CG . LYS A 1 105 ? -13.765 -26.183 16.413 1.00 16.01 ? 123 LYS A CG 1 -ATOM 861 C CD . LYS A 1 105 ? -14.379 -27.496 16.859 1.00 17.86 ? 123 LYS A CD 1 -ATOM 862 C CE . LYS A 1 105 ? -15.419 -28.050 15.916 1.00 20.24 ? 123 LYS A CE 1 -ATOM 863 N NZ . LYS A 1 105 ? -16.350 -28.920 16.674 1.00 22.47 ? 123 LYS A NZ 1 -ATOM 864 N N . ILE A 1 106 ? -11.979 -22.836 15.333 1.00 12.09 ? 124 ILE A N 1 -ATOM 865 C CA . ILE A 1 106 ? -12.187 -21.891 14.207 1.00 12.45 ? 124 ILE A CA 1 -ATOM 866 C C . ILE A 1 106 ? -13.241 -22.472 13.262 1.00 12.09 ? 124 ILE A C 1 -ATOM 867 O O . ILE A 1 106 ? -13.514 -23.676 13.321 1.00 12.87 ? 124 ILE A O 1 -ATOM 868 C CB . ILE A 1 106 ? -10.858 -21.583 13.492 1.00 13.25 ? 124 ILE A CB 1 -ATOM 869 C CG1 . ILE A 1 106 ? -10.172 -22.828 12.919 1.00 14.16 ? 124 ILE A CG1 1 -ATOM 870 C CG2 . ILE A 1 106 ? -9.929 -20.817 14.415 1.00 13.29 ? 124 ILE A CG2 1 -ATOM 871 C CD1 . ILE A 1 106 ? -9.188 -22.508 11.817 1.00 14.48 ? 124 ILE A CD1 1 -ATOM 872 N N . SER A 1 107 ? -13.795 -21.652 12.382 1.00 11.68 ? 125 SER A N 1 -ATOM 873 C CA . SER A 1 107 ? -14.743 -22.124 11.345 1.00 11.50 ? 125 SER A CA 1 -ATOM 874 C C . SER A 1 107 ? -13.982 -22.915 10.282 1.00 11.52 ? 125 SER A C 1 -ATOM 875 O O . SER A 1 107 ? -12.729 -22.847 10.223 1.00 10.72 ? 125 SER A O 1 -ATOM 876 C CB . SER A 1 107 ? -15.538 -20.995 10.730 1.00 11.13 ? 125 SER A CB 1 -ATOM 877 O OG . SER A 1 107 ? -14.825 -20.392 9.650 1.00 11.05 ? 125 SER A OG 1 -ATOM 878 N N . GLY A 1 108 ? -14.741 -23.585 9.423 1.00 12.67 ? 126 GLY A N 1 -ATOM 879 C CA . GLY A 1 108 ? -14.230 -24.180 8.173 1.00 14.03 ? 126 GLY A CA 1 -ATOM 880 C C . GLY A 1 108 ? -14.483 -23.296 6.966 1.00 14.04 ? 126 GLY A C 1 -ATOM 881 O O . GLY A 1 108 ? -14.351 -23.785 5.859 1.00 16.53 ? 126 GLY A O 1 -ATOM 882 N N . LEU A 1 109 ? -14.859 -22.038 7.141 1.00 15.15 ? 127 LEU A N 1 -ATOM 883 C CA . LEU A 1 109 ? -15.238 -21.167 5.996 1.00 15.60 ? 127 LEU A CA 1 -ATOM 884 C C . LEU A 1 109 ? -13.974 -20.498 5.454 1.00 16.06 ? 127 LEU A C 1 -ATOM 885 O O . LEU A 1 109 ? -12.952 -20.569 6.139 1.00 16.13 ? 127 LEU A O 1 -ATOM 886 C CB . LEU A 1 109 ? -16.242 -20.102 6.446 1.00 15.26 ? 127 LEU A CB 1 -ATOM 887 C CG . LEU A 1 109 ? -17.600 -20.607 6.922 1.00 15.56 ? 127 LEU A CG 1 -ATOM 888 C CD1 . LEU A 1 109 ? -18.407 -19.452 7.503 1.00 15.42 ? 127 LEU A CD1 1 -ATOM 889 C CD2 . LEU A 1 109 ? -18.379 -21.274 5.790 1.00 15.93 ? 127 LEU A CD2 1 -ATOM 890 N N . LYS A 1 110 ? -14.093 -19.763 4.342 1.00 16.19 ? 128 LYS A N 1 -ATOM 891 C CA . LYS A 1 110 ? -12.978 -18.969 3.761 1.00 16.31 ? 128 LYS A CA 1 -ATOM 892 C C . LYS A 1 110 ? -12.761 -17.686 4.578 1.00 14.79 ? 128 LYS A C 1 -ATOM 893 O O . LYS A 1 110 ? -11.734 -17.053 4.385 1.00 15.46 ? 128 LYS A O 1 -ATOM 894 C CB . LYS A 1 110 ? -13.252 -18.658 2.290 1.00 16.63 ? 128 LYS A CB 1 -ATOM 895 C CG . LYS A 1 110 ? -13.089 -19.854 1.359 1.00 17.59 ? 128 LYS A CG 1 -ATOM 896 C CD . LYS A 1 110 ? -13.930 -19.763 0.094 1.00 18.91 ? 128 LYS A CD 1 -ATOM 897 C CE . LYS A 1 110 ? -14.091 -21.097 -0.629 1.00 20.64 ? 128 LYS A CE 1 -ATOM 898 N NZ . LYS A 1 110 ? -15.212 -21.058 -1.604 1.00 21.74 ? 128 LYS A NZ 1 -ATOM 899 N N . LEU A 1 111 ? -13.704 -17.315 5.430 1.00 13.73 ? 129 LEU A N 1 -ATOM 900 C CA . LEU A 1 111 ? -13.587 -16.151 6.345 1.00 14.12 ? 129 LEU A CA 1 -ATOM 901 C C . LEU A 1 111 ? -12.428 -16.392 7.305 1.00 13.59 ? 129 LEU A C 1 -ATOM 902 O O . LEU A 1 111 ? -12.049 -17.561 7.530 1.00 14.37 ? 129 LEU A O 1 -ATOM 903 C CB . LEU A 1 111 ? -14.870 -15.989 7.163 1.00 14.16 ? 129 LEU A CB 1 -ATOM 904 C CG . LEU A 1 111 ? -16.177 -15.852 6.387 1.00 14.49 ? 129 LEU A CG 1 -ATOM 905 C CD1 . LEU A 1 111 ? -17.298 -15.477 7.339 1.00 14.85 ? 129 LEU A CD1 1 -ATOM 906 C CD2 . LEU A 1 111 ? -16.080 -14.809 5.294 1.00 14.47 ? 129 LEU A CD2 1 -ATOM 907 N N . SER A 1 112 ? -11.898 -15.329 7.884 1.00 12.38 ? 130 SER A N 1 -ATOM 908 C CA . SER A 1 112 ? -10.853 -15.454 8.920 1.00 11.67 ? 130 SER A CA 1 -ATOM 909 C C . SER A 1 112 ? -11.544 -15.630 10.275 1.00 11.05 ? 130 SER A C 1 -ATOM 910 O O . SER A 1 112 ? -12.504 -14.914 10.552 1.00 10.21 ? 130 SER A O 1 -ATOM 911 C CB . SER A 1 112 ? -9.944 -14.264 8.910 1.00 11.64 ? 130 SER A CB 1 -ATOM 912 O OG . SER A 1 112 ? -8.772 -14.534 9.656 1.00 11.86 ? 130 SER A OG 1 -ATOM 913 N N . SER A 1 113 ? -11.056 -16.567 11.082 1.00 11.02 ? 131 SER A N 1 -ATOM 914 C CA . SER A 1 113 ? -11.477 -16.782 12.482 1.00 10.31 ? 131 SER A CA 1 -ATOM 915 C C . SER A 1 113 ? -10.449 -16.077 13.376 1.00 10.17 ? 131 SER A C 1 -ATOM 916 O O . SER A 1 113 ? -9.268 -16.474 13.342 1.00 10.05 ? 131 SER A O 1 -ATOM 917 C CB . SER A 1 113 ? -11.599 -18.259 12.776 1.00 10.23 ? 131 SER A CB 1 -ATOM 918 O OG . SER A 1 113 ? -12.646 -18.869 12.041 1.00 9.62 ? 131 SER A OG 1 -ATOM 919 N N . ASN A 1 114 ? -10.869 -15.052 14.127 1.00 9.99 ? 132 ASN A N 1 -ATOM 920 C CA . ASN A 1 114 ? -9.931 -14.026 14.657 1.00 9.60 ? 132 ASN A CA 1 -ATOM 921 C C . ASN A 1 114 ? -10.058 -13.811 16.174 1.00 9.33 ? 132 ASN A C 1 -ATOM 922 O O . ASN A 1 114 ? -11.190 -13.692 16.708 1.00 8.93 ? 132 ASN A O 1 -ATOM 923 C CB . ASN A 1 114 ? -10.176 -12.689 13.974 1.00 9.52 ? 132 ASN A CB 1 -ATOM 924 C CG . ASN A 1 114 ? -10.094 -12.768 12.470 1.00 9.38 ? 132 ASN A CG 1 -ATOM 925 O OD1 . ASN A 1 114 ? -9.255 -13.491 11.913 1.00 8.84 ? 132 ASN A OD1 1 -ATOM 926 N ND2 . ASN A 1 114 ? -10.967 -12.013 11.825 1.00 9.11 ? 132 ASN A ND2 1 -ATOM 927 N N . PHE A 1 115 ? -8.905 -13.693 16.827 1.00 9.29 ? 133 PHE A N 1 -ATOM 928 C CA . PHE A 1 115 ? -8.736 -13.149 18.199 1.00 9.10 ? 133 PHE A CA 1 -ATOM 929 C C . PHE A 1 115 ? -7.669 -12.067 18.090 1.00 9.10 ? 133 PHE A C 1 -ATOM 930 O O . PHE A 1 115 ? -6.450 -12.390 17.807 1.00 9.28 ? 133 PHE A O 1 -ATOM 931 C CB . PHE A 1 115 ? -8.378 -14.272 19.158 1.00 9.01 ? 133 PHE A CB 1 -ATOM 932 C CG . PHE A 1 115 ? -8.088 -13.858 20.577 1.00 9.58 ? 133 PHE A CG 1 -ATOM 933 C CD1 . PHE A 1 115 ? -9.009 -13.128 21.301 1.00 9.62 ? 133 PHE A CD1 1 -ATOM 934 C CD2 . PHE A 1 115 ? -6.949 -14.310 21.231 1.00 9.46 ? 133 PHE A CD2 1 -ATOM 935 C CE1 . PHE A 1 115 ? -8.774 -12.826 22.635 1.00 9.83 ? 133 PHE A CE1 1 -ATOM 936 C CE2 . PHE A 1 115 ? -6.716 -13.994 22.560 1.00 9.61 ? 133 PHE A CE2 1 -ATOM 937 C CZ . PHE A 1 115 ? -7.637 -13.267 23.263 1.00 9.58 ? 133 PHE A CZ 1 -ATOM 938 N N . TRP A 1 116 ? -8.086 -10.820 18.258 1.00 8.53 ? 134 TRP A N 1 -ATOM 939 C CA . TRP A 1 116 ? -7.149 -9.698 18.090 1.00 9.05 ? 134 TRP A CA 1 -ATOM 940 C C . TRP A 1 116 ? -7.479 -8.572 19.062 1.00 9.46 ? 134 TRP A C 1 -ATOM 941 O O . TRP A 1 116 ? -8.490 -8.665 19.782 1.00 10.17 ? 134 TRP A O 1 -ATOM 942 C CB . TRP A 1 116 ? -7.099 -9.275 16.607 1.00 9.06 ? 134 TRP A CB 1 -ATOM 943 C CG . TRP A 1 116 ? -8.407 -8.912 15.981 1.00 9.25 ? 134 TRP A CG 1 -ATOM 944 C CD1 . TRP A 1 116 ? -9.494 -9.710 15.760 1.00 9.35 ? 134 TRP A CD1 1 -ATOM 945 C CD2 . TRP A 1 116 ? -8.749 -7.623 15.448 1.00 9.32 ? 134 TRP A CD2 1 -ATOM 946 N NE1 . TRP A 1 116 ? -10.495 -9.004 15.152 1.00 9.09 ? 134 TRP A NE1 1 -ATOM 947 C CE2 . TRP A 1 116 ? -10.067 -7.720 14.946 1.00 9.21 ? 134 TRP A CE2 1 -ATOM 948 C CE3 . TRP A 1 116 ? -8.069 -6.406 15.363 1.00 9.11 ? 134 TRP A CE3 1 -ATOM 949 C CZ2 . TRP A 1 116 ? -10.738 -6.624 14.406 1.00 9.44 ? 134 TRP A CZ2 1 -ATOM 950 C CZ3 . TRP A 1 116 ? -8.731 -5.326 14.812 1.00 9.47 ? 134 TRP A CZ3 1 -ATOM 951 C CH2 . TRP A 1 116 ? -10.036 -5.438 14.329 1.00 9.31 ? 134 TRP A CH2 1 -ATOM 952 N N . PHE A 1 117 ? -6.622 -7.551 19.068 1.00 9.80 ? 135 PHE A N 1 -ATOM 953 C CA . PHE A 1 117 ? -6.705 -6.353 19.923 1.00 9.78 ? 135 PHE A CA 1 -ATOM 954 C C . PHE A 1 117 ? -6.402 -5.134 19.067 1.00 9.93 ? 135 PHE A C 1 -ATOM 955 O O . PHE A 1 117 ? -5.476 -5.189 18.206 1.00 9.79 ? 135 PHE A O 1 -ATOM 956 C CB . PHE A 1 117 ? -5.719 -6.455 21.088 1.00 10.13 ? 135 PHE A CB 1 -ATOM 957 C CG . PHE A 1 117 ? -6.068 -7.565 22.039 1.00 10.40 ? 135 PHE A CG 1 -ATOM 958 C CD1 . PHE A 1 117 ? -5.730 -8.872 21.744 1.00 10.37 ? 135 PHE A CD1 1 -ATOM 959 C CD2 . PHE A 1 117 ? -6.753 -7.292 23.211 1.00 10.75 ? 135 PHE A CD2 1 -ATOM 960 C CE1 . PHE A 1 117 ? -6.098 -9.898 22.593 1.00 10.86 ? 135 PHE A CE1 1 -ATOM 961 C CE2 . PHE A 1 117 ? -7.106 -8.318 24.074 1.00 10.89 ? 135 PHE A CE2 1 -ATOM 962 C CZ . PHE A 1 117 ? -6.771 -9.620 23.761 1.00 11.11 ? 135 PHE A CZ 1 -ATOM 963 N N . ILE A 1 118 ? -7.135 -4.057 19.339 1.00 9.85 ? 136 ILE A N 1 -ATOM 964 C CA . ILE A 1 118 ? -6.984 -2.777 18.617 1.00 10.33 ? 136 ILE A CA 1 -ATOM 965 C C . ILE A 1 118 ? -7.226 -1.636 19.597 1.00 10.42 ? 136 ILE A C 1 -ATOM 966 O O . ILE A 1 118 ? -8.120 -1.747 20.431 1.00 9.74 ? 136 ILE A O 1 -ATOM 967 C CB . ILE A 1 118 ? -7.890 -2.707 17.373 1.00 10.22 ? 136 ILE A CB 1 -ATOM 968 C CG1 . ILE A 1 118 ? -7.583 -1.444 16.577 1.00 10.39 ? 136 ILE A CG1 1 -ATOM 969 C CG2 . ILE A 1 118 ? -9.364 -2.817 17.731 1.00 10.25 ? 136 ILE A CG2 1 -ATOM 970 C CD1 . ILE A 1 118 ? -7.156 -1.723 15.169 1.00 10.91 ? 136 ILE A CD1 1 -ATOM 971 N N . SER A 1 119 ? -6.392 -0.604 19.514 1.00 11.45 ? 137 SER A N 1 -ATOM 972 C CA . SER A 1 119 ? -6.590 0.644 20.277 1.00 13.48 ? 137 SER A CA 1 -ATOM 973 C C . SER A 1 119 ? -7.868 1.318 19.741 1.00 14.94 ? 137 SER A C 1 -ATOM 974 O O . SER A 1 119 ? -8.208 1.138 18.526 1.00 14.12 ? 137 SER A O 1 -ATOM 975 C CB . SER A 1 119 ? -5.387 1.520 20.167 1.00 13.31 ? 137 SER A CB 1 -ATOM 976 O OG . SER A 1 119 ? -5.068 1.720 18.795 1.00 14.04 ? 137 SER A OG 1 -ATOM 977 N N . LYS A 1 120 ? -8.567 2.024 20.619 1.00 16.80 ? 138 LYS A N 1 -ATOM 978 C CA . LYS A 1 120 ? -9.755 2.863 20.290 1.00 18.98 ? 138 LYS A CA 1 -ATOM 979 C C . LYS A 1 120 ? -9.541 3.635 18.984 1.00 16.52 ? 138 LYS A C 1 -ATOM 980 O O . LYS A 1 120 ? -10.428 3.576 18.140 1.00 15.93 ? 138 LYS A O 1 -ATOM 981 C CB . LYS A 1 120 ? -10.050 3.853 21.422 1.00 22.62 ? 138 LYS A CB 1 -ATOM 982 C CG . LYS A 1 120 ? -11.280 3.538 22.255 1.00 27.08 ? 138 LYS A CG 1 -ATOM 983 C CD . LYS A 1 120 ? -11.853 4.743 22.997 1.00 31.91 ? 138 LYS A CD 1 -ATOM 984 C CE . LYS A 1 120 ? -13.024 5.411 22.294 1.00 34.83 ? 138 LYS A CE 1 -ATOM 985 N NZ . LYS A 1 120 ? -13.804 6.239 23.247 1.00 37.69 ? 138 LYS A NZ 1 -ATOM 986 N N . ASP A 1 121 ? -8.406 4.316 18.829 1.00 15.49 ? 139 ASP A N 1 -ATOM 987 C CA . ASP A 1 121 ? -8.121 5.215 17.676 1.00 14.54 ? 139 ASP A CA 1 -ATOM 988 C C . ASP A 1 121 ? -7.643 4.397 16.475 1.00 14.10 ? 139 ASP A C 1 -ATOM 989 O O . ASP A 1 121 ? -7.143 5.008 15.466 1.00 14.65 ? 139 ASP A O 1 -ATOM 990 C CB . ASP A 1 121 ? -7.080 6.270 18.045 1.00 14.71 ? 139 ASP A CB 1 -ATOM 991 C CG . ASP A 1 121 ? -5.738 5.677 18.442 1.00 14.26 ? 139 ASP A CG 1 -ATOM 992 O OD1 . ASP A 1 121 ? -5.545 4.459 18.291 1.00 14.49 ? 139 ASP A OD1 1 -ATOM 993 O OD2 . ASP A 1 121 ? -4.912 6.434 18.905 1.00 15.35 ? 139 ASP A OD2 1 -ATOM 994 N N . GLN A 1 122 ? -7.742 3.071 16.577 1.00 13.00 ? 140 GLN A N 1 -ATOM 995 C CA . GLN A 1 122 ? -7.552 2.136 15.441 1.00 12.31 ? 140 GLN A CA 1 -ATOM 996 C C . GLN A 1 122 ? -6.100 2.181 14.921 1.00 12.46 ? 140 GLN A C 1 -ATOM 997 O O . GLN A 1 122 ? -5.895 1.751 13.784 1.00 12.15 ? 140 GLN A O 1 -ATOM 998 C CB . GLN A 1 122 ? -8.576 2.473 14.354 1.00 11.58 ? 140 GLN A CB 1 -ATOM 999 C CG . GLN A 1 122 ? -10.019 2.498 14.871 1.00 11.54 ? 140 GLN A CG 1 -ATOM 1000 C CD . GLN A 1 122 ? -10.519 1.140 15.318 1.00 11.46 ? 140 GLN A CD 1 -ATOM 1001 O OE1 . GLN A 1 122 ? -10.767 0.252 14.491 1.00 11.79 ? 140 GLN A OE1 1 -ATOM 1002 N NE2 . GLN A 1 122 ? -10.673 0.965 16.629 1.00 10.48 ? 140 GLN A NE2 1 -ATOM 1003 N N . VAL A 1 123 ? -5.117 2.633 15.725 1.00 12.06 ? 141 VAL A N 1 -ATOM 1004 C CA . VAL A 1 123 ? -3.697 2.774 15.274 1.00 11.36 ? 141 VAL A CA 1 -ATOM 1005 C C . VAL A 1 123 ? -2.988 1.455 15.530 1.00 11.68 ? 141 VAL A C 1 -ATOM 1006 O O . VAL A 1 123 ? -2.315 0.942 14.588 1.00 12.11 ? 141 VAL A O 1 -ATOM 1007 C CB . VAL A 1 123 ? -2.945 3.918 15.981 1.00 11.10 ? 141 VAL A CB 1 -ATOM 1008 C CG1 . VAL A 1 123 ? -1.454 3.896 15.647 1.00 11.02 ? 141 VAL A CG1 1 -ATOM 1009 C CG2 . VAL A 1 123 ? -3.548 5.277 15.661 1.00 11.03 ? 141 VAL A CG2 1 -ATOM 1010 N N . LEU A 1 124 ? -3.179 0.917 16.736 1.00 10.78 ? 142 LEU A N 1 -ATOM 1011 C CA . LEU A 1 124 ? -2.355 -0.186 17.259 1.00 11.01 ? 142 LEU A CA 1 -ATOM 1012 C C . LEU A 1 124 ? -3.149 -1.502 17.222 1.00 11.45 ? 142 LEU A C 1 -ATOM 1013 O O . LEU A 1 124 ? -4.256 -1.577 17.830 1.00 11.12 ? 142 LEU A O 1 -ATOM 1014 C CB . LEU A 1 124 ? -1.915 0.170 18.681 1.00 10.87 ? 142 LEU A CB 1 -ATOM 1015 C CG . LEU A 1 124 ? -0.946 1.345 18.833 1.00 10.56 ? 142 LEU A CG 1 -ATOM 1016 C CD1 . LEU A 1 124 ? -0.616 1.552 20.300 1.00 10.35 ? 142 LEU A CD1 1 -ATOM 1017 C CD2 . LEU A 1 124 ? 0.317 1.147 18.005 1.00 10.61 ? 142 LEU A CD2 1 -ATOM 1018 N N . GLU A 1 125 ? -2.597 -2.522 16.562 1.00 10.86 ? 143 GLU A N 1 -ATOM 1019 C CA . GLU A 1 125 ? -3.294 -3.813 16.364 1.00 10.69 ? 143 GLU A CA 1 -ATOM 1020 C C . GLU A 1 125 ? -2.358 -4.981 16.667 1.00 10.47 ? 143 GLU A C 1 -ATOM 1021 O O . GLU A 1 125 ? -1.299 -5.072 16.016 1.00 10.95 ? 143 GLU A O 1 -ATOM 1022 C CB . GLU A 1 125 ? -3.811 -3.970 14.939 1.00 10.71 ? 143 GLU A CB 1 -ATOM 1023 C CG . GLU A 1 125 ? -4.575 -5.279 14.742 1.00 11.25 ? 143 GLU A CG 1 -ATOM 1024 C CD . GLU A 1 125 ? -5.355 -5.374 13.435 1.00 11.69 ? 143 GLU A CD 1 -ATOM 1025 O OE1 . GLU A 1 125 ? -5.705 -4.329 12.924 1.00 11.35 ? 143 GLU A OE1 1 -ATOM 1026 O OE2 . GLU A 1 125 ? -5.610 -6.499 12.943 1.00 12.40 ? 143 GLU A OE2 1 -ATOM 1027 N N . ILE A 1 126 ? -2.756 -5.855 17.592 1.00 9.68 ? 144 ILE A N 1 -ATOM 1028 C CA . ILE A 1 126 ? -2.076 -7.163 17.796 1.00 9.66 ? 144 ILE A CA 1 -ATOM 1029 C C . ILE A 1 126 ? -3.030 -8.264 17.337 1.00 9.25 ? 144 ILE A C 1 -ATOM 1030 O O . ILE A 1 126 ? -4.146 -8.361 17.902 1.00 8.83 ? 144 ILE A O 1 -ATOM 1031 C CB . ILE A 1 126 ? -1.659 -7.361 19.260 1.00 9.56 ? 144 ILE A CB 1 -ATOM 1032 C CG1 . ILE A 1 126 ? -0.688 -6.272 19.718 1.00 9.79 ? 144 ILE A CG1 1 -ATOM 1033 C CG2 . ILE A 1 126 ? -1.092 -8.754 19.451 1.00 9.40 ? 144 ILE A CG2 1 -ATOM 1034 C CD1 . ILE A 1 126 ? -0.308 -6.360 21.191 1.00 9.56 ? 144 ILE A CD1 1 -ATOM 1035 N N . ASP A 1 127 ? -2.579 -9.090 16.399 1.00 8.97 ? 145 ASP A N 1 -ATOM 1036 C CA . ASP A 1 127 ? -3.344 -10.268 15.925 1.00 9.08 ? 145 ASP A CA 1 -ATOM 1037 C C . ASP A 1 127 ? -2.778 -11.498 16.617 1.00 9.06 ? 145 ASP A C 1 -ATOM 1038 O O . ASP A 1 127 ? -1.737 -11.947 16.199 1.00 9.08 ? 145 ASP A O 1 -ATOM 1039 C CB . ASP A 1 127 ? -3.308 -10.377 14.404 1.00 9.37 ? 145 ASP A CB 1 -ATOM 1040 C CG . ASP A 1 127 ? -3.742 -9.078 13.752 1.00 9.86 ? 145 ASP A CG 1 -ATOM 1041 O OD1 . ASP A 1 127 ? -4.924 -8.692 13.938 1.00 10.32 ? 145 ASP A OD1 1 -ATOM 1042 O OD2 . ASP A 1 127 ? -2.879 -8.418 13.159 1.00 9.80 ? 145 ASP A OD2 1 -ATOM 1043 N N . VAL A 1 128 ? -3.435 -11.957 17.679 1.00 8.99 ? 146 VAL A N 1 -ATOM 1044 C CA . VAL A 1 128 ? -3.048 -13.165 18.454 1.00 8.88 ? 146 VAL A CA 1 -ATOM 1045 C C . VAL A 1 128 ? -3.323 -14.389 17.593 1.00 8.97 ? 146 VAL A C 1 -ATOM 1046 O O . VAL A 1 128 ? -2.453 -15.254 17.505 1.00 9.25 ? 146 VAL A O 1 -ATOM 1047 C CB . VAL A 1 128 ? -3.800 -13.226 19.795 1.00 8.55 ? 146 VAL A CB 1 -ATOM 1048 C CG1 . VAL A 1 128 ? -3.439 -14.477 20.577 1.00 8.27 ? 146 VAL A CG1 1 -ATOM 1049 C CG2 . VAL A 1 128 ? -3.551 -11.969 20.605 1.00 8.30 ? 146 VAL A CG2 1 -ATOM 1050 N N . ASN A 1 129 ? -4.479 -14.430 16.948 1.00 9.71 ? 147 ASN A N 1 -ATOM 1051 C CA . ASN A 1 129 ? -4.753 -15.424 15.890 1.00 10.26 ? 147 ASN A CA 1 -ATOM 1052 C C . ASN A 1 129 ? -5.683 -14.898 14.817 1.00 11.36 ? 147 ASN A C 1 -ATOM 1053 O O . ASN A 1 129 ? -6.739 -14.323 15.167 1.00 12.65 ? 147 ASN A O 1 -ATOM 1054 C CB . ASN A 1 129 ? -5.395 -16.711 16.375 1.00 10.16 ? 147 ASN A CB 1 -ATOM 1055 C CG . ASN A 1 129 ? -5.391 -17.711 15.246 1.00 9.87 ? 147 ASN A CG 1 -ATOM 1056 O OD1 . ASN A 1 129 ? -4.336 -18.203 14.866 1.00 9.47 ? 147 ASN A OD1 1 -ATOM 1057 N ND2 . ASN A 1 129 ? -6.557 -17.995 14.701 1.00 10.01 ? 147 ASN A ND2 1 -ATOM 1058 N N . GLU A 1 130 ? -5.278 -15.144 13.569 1.00 12.14 ? 148 GLU A N 1 -ATOM 1059 C CA . GLU A 1 130 ? -6.117 -15.143 12.347 1.00 12.49 ? 148 GLU A CA 1 -ATOM 1060 C C . GLU A 1 130 ? -5.868 -16.449 11.591 1.00 13.13 ? 148 GLU A C 1 -ATOM 1061 O O . GLU A 1 130 ? -4.680 -16.746 11.321 1.00 12.42 ? 148 GLU A O 1 -ATOM 1062 C CB . GLU A 1 130 ? -5.706 -14.002 11.426 1.00 12.89 ? 148 GLU A CB 1 -ATOM 1063 C CG . GLU A 1 130 ? -5.819 -12.642 12.078 1.00 12.97 ? 148 GLU A CG 1 -ATOM 1064 C CD . GLU A 1 130 ? -5.288 -11.525 11.209 1.00 12.59 ? 148 GLU A CD 1 -ATOM 1065 O OE1 . GLU A 1 130 ? -6.007 -11.120 10.277 1.00 13.11 ? 148 GLU A OE1 1 -ATOM 1066 O OE2 . GLU A 1 130 ? -4.154 -11.097 11.454 1.00 11.72 ? 148 GLU A OE2 1 -ATOM 1067 N N . THR A 1 131 ? -6.927 -17.182 11.238 1.00 13.59 ? 149 THR A N 1 -ATOM 1068 C CA . THR A 1 131 ? -6.841 -18.390 10.373 1.00 13.55 ? 149 THR A CA 1 -ATOM 1069 C C . THR A 1 131 ? -7.991 -18.411 9.381 1.00 13.65 ? 149 THR A C 1 -ATOM 1070 O O . THR A 1 131 ? -9.137 -18.154 9.768 1.00 13.81 ? 149 THR A O 1 -ATOM 1071 C CB . THR A 1 131 ? -6.822 -19.681 11.202 1.00 14.17 ? 149 THR A CB 1 -ATOM 1072 O OG1 . THR A 1 131 ? -5.809 -19.602 12.202 1.00 13.77 ? 149 THR A OG1 1 -ATOM 1073 C CG2 . THR A 1 131 ? -6.533 -20.906 10.364 1.00 14.82 ? 149 THR A CG2 1 -ATOM 1074 N N . TYR A 1 132 ? -7.690 -18.741 8.132 1.00 14.33 ? 150 TYR A N 1 -ATOM 1075 C CA . TYR A 1 132 ? -8.703 -19.130 7.128 1.00 14.68 ? 150 TYR A CA 1 -ATOM 1076 C C . TYR A 1 132 ? -8.957 -20.630 7.243 1.00 15.35 ? 150 TYR A C 1 -ATOM 1077 O O . TYR A 1 132 ? -8.039 -21.409 6.952 1.00 16.05 ? 150 TYR A O 1 -ATOM 1078 C CB . TYR A 1 132 ? -8.221 -18.792 5.727 1.00 14.01 ? 150 TYR A CB 1 -ATOM 1079 C CG . TYR A 1 132 ? -7.830 -17.356 5.592 1.00 13.33 ? 150 TYR A CG 1 -ATOM 1080 C CD1 . TYR A 1 132 ? -8.765 -16.342 5.757 1.00 13.41 ? 150 TYR A CD1 1 -ATOM 1081 C CD2 . TYR A 1 132 ? -6.509 -17.018 5.360 1.00 12.70 ? 150 TYR A CD2 1 -ATOM 1082 C CE1 . TYR A 1 132 ? -8.389 -15.009 5.678 1.00 13.09 ? 150 TYR A CE1 1 -ATOM 1083 C CE2 . TYR A 1 132 ? -6.129 -15.701 5.237 1.00 12.95 ? 150 TYR A CE2 1 -ATOM 1084 C CZ . TYR A 1 132 ? -7.067 -14.693 5.397 1.00 12.87 ? 150 TYR A CZ 1 -ATOM 1085 O OH . TYR A 1 132 ? -6.638 -13.400 5.278 1.00 12.73 ? 150 TYR A OH 1 -ATOM 1086 N N . GLY A 1 133 ? -10.172 -20.997 7.642 1.00 16.49 ? 151 GLY A N 1 -ATOM 1087 C CA . GLY A 1 133 ? -10.560 -22.372 7.986 1.00 18.12 ? 151 GLY A CA 1 -ATOM 1088 C C . GLY A 1 133 ? -10.620 -23.298 6.782 1.00 19.59 ? 151 GLY A C 1 -ATOM 1089 O O . GLY A 1 133 ? -10.534 -24.496 7.000 1.00 18.29 ? 151 GLY A O 1 -ATOM 1090 N N . ASN A 1 134 ? -10.747 -22.775 5.560 1.00 22.23 ? 152 ASN A N 1 -ATOM 1091 C CA . ASN A 1 134 ? -10.948 -23.604 4.341 1.00 27.41 ? 152 ASN A CA 1 -ATOM 1092 C C . ASN A 1 134 ? -9.610 -24.218 3.877 1.00 34.48 ? 152 ASN A C 1 -ATOM 1093 O O . ASN A 1 134 ? -9.626 -25.255 3.146 1.00 36.47 ? 152 ASN A O 1 -ATOM 1094 C CB . ASN A 1 134 ? -11.574 -22.782 3.219 1.00 27.00 ? 152 ASN A CB 1 -ATOM 1095 C CG . ASN A 1 134 ? -10.609 -21.753 2.667 1.00 28.58 ? 152 ASN A CG 1 -ATOM 1096 O OD1 . ASN A 1 134 ? -10.086 -20.941 3.423 1.00 25.10 ? 152 ASN A OD1 1 -ATOM 1097 N ND2 . ASN A 1 134 ? -10.357 -21.787 1.361 1.00 28.78 ? 152 ASN A ND2 1 -ATOM 1098 N N . GLU A 1 135 ? -8.477 -23.617 4.255 1.00 36.91 ? 153 GLU A N 1 -ATOM 1099 C CA . GLU A 1 135 ? -7.206 -23.842 3.523 1.00 38.98 ? 153 GLU A CA 1 -ATOM 1100 C C . GLU A 1 135 ? -6.644 -25.217 3.874 1.00 40.13 ? 153 GLU A C 1 -ATOM 1101 O O . GLU A 1 135 ? -6.593 -25.621 5.038 1.00 39.97 ? 153 GLU A O 1 -ATOM 1102 C CB . GLU A 1 135 ? -6.250 -22.670 3.745 1.00 40.72 ? 153 GLU A CB 1 -ATOM 1103 C CG . GLU A 1 135 ? -6.745 -21.371 3.110 1.00 40.19 ? 153 GLU A CG 1 -ATOM 1104 C CD . GLU A 1 135 ? -6.906 -21.375 1.590 1.00 41.00 ? 153 GLU A CD 1 -ATOM 1105 O OE1 . GLU A 1 135 ? -6.408 -22.327 0.937 1.00 41.99 ? 153 GLU A OE1 1 -ATOM 1106 O OE2 . GLU A 1 135 ? -7.518 -20.418 1.054 1.00 34.95 ? 153 GLU A OE2 1 -ATOM 1107 N N . PRO A 1 136 ? -6.235 -26.001 2.848 1.00 41.38 ? 154 PRO A N 1 -ATOM 1108 C CA . PRO A 1 136 ? -5.708 -27.339 3.089 1.00 38.40 ? 154 PRO A CA 1 -ATOM 1109 C C . PRO A 1 136 ? -4.490 -27.188 4.008 1.00 35.79 ? 154 PRO A C 1 -ATOM 1110 O O . PRO A 1 136 ? -4.389 -27.896 4.973 1.00 40.91 ? 154 PRO A O 1 -ATOM 1111 C CB . PRO A 1 136 ? -5.377 -27.907 1.690 1.00 37.33 ? 154 PRO A CB 1 -ATOM 1112 C CG . PRO A 1 136 ? -5.430 -26.726 0.738 1.00 37.51 ? 154 PRO A CG 1 -ATOM 1113 C CD . PRO A 1 136 ? -6.240 -25.642 1.415 1.00 39.63 ? 154 PRO A CD 1 -ATOM 1114 N N . ASP A 1 137 ? -3.606 -26.251 3.689 1.00 32.65 ? 155 ASP A N 1 -ATOM 1115 C CA . ASP A 1 137 ? -2.441 -25.929 4.542 1.00 33.48 ? 155 ASP A CA 1 -ATOM 1116 C C . ASP A 1 137 ? -2.847 -24.912 5.628 1.00 31.65 ? 155 ASP A C 1 -ATOM 1117 O O . ASP A 1 137 ? -2.602 -25.181 6.801 1.00 30.50 ? 155 ASP A O 1 -ATOM 1118 C CB . ASP A 1 137 ? -1.265 -25.444 3.701 1.00 32.33 ? 155 ASP A CB 1 -ATOM 1119 C CG . ASP A 1 137 ? 0.029 -25.417 4.491 1.00 37.01 ? 155 ASP A CG 1 -ATOM 1120 O OD1 . ASP A 1 137 ? 0.356 -26.474 5.100 1.00 36.26 ? 155 ASP A OD1 1 -ATOM 1121 O OD2 . ASP A 1 137 ? 0.684 -24.330 4.522 1.00 34.82 ? 155 ASP A OD2 1 -ATOM 1122 N N . ARG A 1 138 ? -3.414 -23.769 5.255 1.00 31.79 ? 156 ARG A N 1 -ATOM 1123 C CA . ARG A 1 138 ? -3.452 -22.567 6.136 1.00 32.43 ? 156 ARG A CA 1 -ATOM 1124 C C . ARG A 1 138 ? -4.460 -22.756 7.280 1.00 26.00 ? 156 ARG A C 1 -ATOM 1125 O O . ARG A 1 138 ? -4.266 -22.084 8.290 1.00 23.89 ? 156 ARG A O 1 -ATOM 1126 C CB . ARG A 1 138 ? -3.722 -21.295 5.324 1.00 36.71 ? 156 ARG A CB 1 -ATOM 1127 C CG . ARG A 1 138 ? -2.486 -20.433 5.098 1.00 39.73 ? 156 ARG A CG 1 -ATOM 1128 C CD . ARG A 1 138 ? -2.724 -19.255 4.162 1.00 42.38 ? 156 ARG A CD 1 -ATOM 1129 N NE . ARG A 1 138 ? -3.219 -19.613 2.828 1.00 42.88 ? 156 ARG A NE 1 -ATOM 1130 C CZ . ARG A 1 138 ? -3.715 -18.744 1.938 1.00 43.41 ? 156 ARG A CZ 1 -ATOM 1131 N NH1 . ARG A 1 138 ? -3.793 -17.457 2.231 1.00 47.38 ? 156 ARG A NH1 1 -ATOM 1132 N NH2 . ARG A 1 138 ? -4.145 -19.157 0.758 1.00 41.85 ? 156 ARG A NH2 1 -ATOM 1133 N N . SER A 1 139 ? -5.434 -23.665 7.148 1.00 22.06 ? 157 SER A N 1 -ATOM 1134 C CA . SER A 1 139 ? -6.397 -24.042 8.221 1.00 20.77 ? 157 SER A CA 1 -ATOM 1135 C C . SER A 1 139 ? -5.644 -24.717 9.371 1.00 18.68 ? 157 SER A C 1 -ATOM 1136 O O . SER A 1 139 ? -6.208 -24.829 10.469 1.00 16.23 ? 157 SER A O 1 -ATOM 1137 C CB . SER A 1 139 ? -7.533 -24.912 7.724 1.00 22.16 ? 157 SER A CB 1 -ATOM 1138 O OG . SER A 1 139 ? -7.163 -26.286 7.589 1.00 22.87 ? 157 SER A OG 1 -ATOM 1139 N N . LYS A 1 140 ? -4.390 -25.102 9.133 1.00 17.74 ? 158 LYS A N 1 -ATOM 1140 C CA . LYS A 1 140 ? -3.535 -25.735 10.158 1.00 18.80 ? 158 LYS A CA 1 -ATOM 1141 C C . LYS A 1 140 ? -2.724 -24.676 10.903 1.00 18.42 ? 158 LYS A C 1 -ATOM 1142 O O . LYS A 1 140 ? -2.069 -25.061 11.874 1.00 15.65 ? 158 LYS A O 1 -ATOM 1143 C CB . LYS A 1 140 ? -2.591 -26.748 9.515 1.00 20.19 ? 158 LYS A CB 1 -ATOM 1144 C CG . LYS A 1 140 ? -3.269 -27.867 8.739 1.00 20.40 ? 158 LYS A CG 1 -ATOM 1145 C CD . LYS A 1 140 ? -2.259 -28.741 8.068 1.00 21.30 ? 158 LYS A CD 1 -ATOM 1146 C CE . LYS A 1 140 ? -2.792 -30.111 7.727 1.00 23.28 ? 158 LYS A CE 1 -ATOM 1147 N NZ . LYS A 1 140 ? -1.989 -30.731 6.654 1.00 24.08 ? 158 LYS A NZ 1 -ATOM 1148 N N . LYS A 1 141 ? -2.798 -23.403 10.490 1.00 18.54 ? 159 LYS A N 1 -ATOM 1149 C CA . LYS A 1 141 ? -1.805 -22.394 10.902 1.00 20.15 ? 159 LYS A CA 1 -ATOM 1150 C C . LYS A 1 141 ? -2.469 -21.394 11.838 1.00 18.09 ? 159 LYS A C 1 -ATOM 1151 O O . LYS A 1 141 ? -3.493 -20.795 11.415 1.00 16.53 ? 159 LYS A O 1 -ATOM 1152 C CB . LYS A 1 141 ? -1.202 -21.678 9.693 1.00 24.37 ? 159 LYS A CB 1 -ATOM 1153 C CG . LYS A 1 141 ? -0.635 -22.576 8.587 1.00 28.36 ? 159 LYS A CG 1 -ATOM 1154 C CD . LYS A 1 141 ? 0.722 -23.210 8.901 1.00 31.67 ? 159 LYS A CD 1 -ATOM 1155 C CE . LYS A 1 141 ? 1.261 -24.110 7.799 1.00 33.51 ? 159 LYS A CE 1 -ATOM 1156 N NZ . LYS A 1 141 ? 1.991 -23.355 6.748 1.00 35.30 ? 159 LYS A NZ 1 -ATOM 1157 N N . MET A 1 142 ? -1.877 -21.220 13.034 1.00 15.40 ? 160 MET A N 1 -ATOM 1158 C CA . MET A 1 142 ? -2.056 -20.012 13.871 1.00 14.80 ? 160 MET A CA 1 -ATOM 1159 C C . MET A 1 142 ? -1.394 -18.877 13.104 1.00 13.55 ? 160 MET A C 1 -ATOM 1160 O O . MET A 1 142 ? -0.213 -19.043 12.761 1.00 13.50 ? 160 MET A O 1 -ATOM 1161 C CB . MET A 1 142 ? -1.408 -20.158 15.252 1.00 15.38 ? 160 MET A CB 1 -ATOM 1162 C CG . MET A 1 142 ? -1.212 -18.866 16.044 1.00 14.82 ? 160 MET A CG 1 -ATOM 1163 S SD . MET A 1 142 ? -0.681 -19.317 17.707 1.00 16.20 ? 160 MET A SD 1 -ATOM 1164 C CE . MET A 1 142 ? -0.717 -17.773 18.605 1.00 15.26 ? 160 MET A CE 1 -ATOM 1165 N N . GLY A 1 143 ? -2.142 -17.815 12.804 1.00 12.71 ? 161 GLY A N 1 -ATOM 1166 C CA . GLY A 1 143 ? -1.628 -16.598 12.143 1.00 12.75 ? 161 GLY A CA 1 -ATOM 1167 C C . GLY A 1 143 ? -1.440 -15.473 13.132 1.00 12.87 ? 161 GLY A C 1 -ATOM 1168 O O . GLY A 1 143 ? -2.444 -15.090 13.780 1.00 13.06 ? 161 GLY A O 1 -ATOM 1169 N N . THR A 1 144 ? -0.189 -15.028 13.311 1.00 12.97 ? 162 THR A N 1 -ATOM 1170 C CA . THR A 1 144 ? 0.228 -13.971 14.270 1.00 11.98 ? 162 THR A CA 1 -ATOM 1171 C C . THR A 1 144 ? 0.756 -12.776 13.478 1.00 12.06 ? 162 THR A C 1 -ATOM 1172 O O . THR A 1 144 ? 1.353 -12.972 12.384 1.00 10.67 ? 162 THR A O 1 -ATOM 1173 C CB . THR A 1 144 ? 1.266 -14.477 15.277 1.00 12.60 ? 162 THR A CB 1 -ATOM 1174 O OG1 . THR A 1 144 ? 2.520 -14.630 14.605 1.00 12.09 ? 162 THR A OG1 1 -ATOM 1175 C CG2 . THR A 1 144 ? 0.867 -15.801 15.903 1.00 12.85 ? 162 THR A CG2 1 -ATOM 1176 N N . ASN A 1 145 ? 0.491 -11.575 13.995 1.00 11.94 ? 163 ASN A N 1 -ATOM 1177 C CA . ASN A 1 145 ? 0.854 -10.307 13.316 1.00 12.01 ? 163 ASN A CA 1 -ATOM 1178 C C . ASN A 1 145 ? 0.688 -9.137 14.281 1.00 12.05 ? 163 ASN A C 1 -ATOM 1179 O O . ASN A 1 145 ? 0.039 -9.296 15.352 1.00 12.79 ? 163 ASN A O 1 -ATOM 1180 C CB . ASN A 1 145 ? 0.008 -10.089 12.059 1.00 12.27 ? 163 ASN A CB 1 -ATOM 1181 C CG . ASN A 1 145 ? 0.772 -9.381 10.966 1.00 12.05 ? 163 ASN A CG 1 -ATOM 1182 O OD1 . ASN A 1 145 ? 1.807 -8.767 11.226 1.00 13.13 ? 163 ASN A OD1 1 -ATOM 1183 N ND2 . ASN A 1 145 ? 0.254 -9.447 9.758 1.00 11.80 ? 163 ASN A ND2 1 -ATOM 1184 N N . TYR A 1 146 ? 1.274 -8.006 13.913 1.00 12.59 ? 164 TYR A N 1 -ATOM 1185 C CA . TYR A 1 146 ? 0.970 -6.677 14.496 1.00 12.55 ? 164 TYR A CA 1 -ATOM 1186 C C . TYR A 1 146 ? 1.013 -5.659 13.368 1.00 12.61 ? 164 TYR A C 1 -ATOM 1187 O O . TYR A 1 146 ? 1.714 -5.890 12.338 1.00 13.25 ? 164 TYR A O 1 -ATOM 1188 C CB . TYR A 1 146 ? 1.955 -6.310 15.606 1.00 12.60 ? 164 TYR A CB 1 -ATOM 1189 C CG . TYR A 1 146 ? 3.316 -5.873 15.121 1.00 13.23 ? 164 TYR A CG 1 -ATOM 1190 C CD1 . TYR A 1 146 ? 4.332 -6.794 14.910 1.00 13.22 ? 164 TYR A CD1 1 -ATOM 1191 C CD2 . TYR A 1 146 ? 3.619 -4.529 14.941 1.00 13.14 ? 164 TYR A CD2 1 -ATOM 1192 C CE1 . TYR A 1 146 ? 5.598 -6.394 14.510 1.00 13.54 ? 164 TYR A CE1 1 -ATOM 1193 C CE2 . TYR A 1 146 ? 4.876 -4.116 14.536 1.00 13.07 ? 164 TYR A CE2 1 -ATOM 1194 C CZ . TYR A 1 146 ? 5.876 -5.051 14.328 1.00 13.66 ? 164 TYR A CZ 1 -ATOM 1195 O OH . TYR A 1 146 ? 7.123 -4.661 13.924 1.00 13.37 ? 164 TYR A OH 1 -ATOM 1196 N N . HIS A 1 147 ? 0.311 -4.552 13.589 1.00 12.47 ? 165 HIS A N 1 -ATOM 1197 C CA . HIS A 1 147 ? 0.189 -3.414 12.653 1.00 12.06 ? 165 HIS A CA 1 -ATOM 1198 C C . HIS A 1 147 ? 0.159 -2.119 13.468 1.00 12.71 ? 165 HIS A C 1 -ATOM 1199 O O . HIS A 1 147 ? -0.586 -2.033 14.474 1.00 12.15 ? 165 HIS A O 1 -ATOM 1200 C CB . HIS A 1 147 ? -1.072 -3.542 11.798 1.00 11.96 ? 165 HIS A CB 1 -ATOM 1201 C CG . HIS A 1 147 ? -1.279 -4.868 11.139 1.00 12.11 ? 165 HIS A CG 1 -ATOM 1202 N ND1 . HIS A 1 147 ? -0.819 -5.136 9.868 1.00 12.30 ? 165 HIS A ND1 1 -ATOM 1203 C CD2 . HIS A 1 147 ? -1.936 -5.985 11.546 1.00 11.67 ? 165 HIS A CD2 1 -ATOM 1204 C CE1 . HIS A 1 147 ? -1.169 -6.371 9.526 1.00 12.43 ? 165 HIS A CE1 1 -ATOM 1205 N NE2 . HIS A 1 147 ? -1.849 -6.917 10.543 1.00 11.58 ? 165 HIS A NE2 1 -ATOM 1206 N N . ILE A 1 148 ? 0.946 -1.145 13.031 1.00 13.22 ? 166 ILE A N 1 -ATOM 1207 C CA . ILE A 1 148 ? 0.846 0.280 13.418 1.00 13.79 ? 166 ILE A CA 1 -ATOM 1208 C C . ILE A 1 148 ? 0.354 0.998 12.161 1.00 15.01 ? 166 ILE A C 1 -ATOM 1209 O O . ILE A 1 148 ? 1.040 0.928 11.097 1.00 15.01 ? 166 ILE A O 1 -ATOM 1210 C CB . ILE A 1 148 ? 2.205 0.773 13.935 1.00 14.32 ? 166 ILE A CB 1 -ATOM 1211 C CG1 . ILE A 1 148 ? 2.729 -0.135 15.051 1.00 14.75 ? 166 ILE A CG1 1 -ATOM 1212 C CG2 . ILE A 1 148 ? 2.146 2.227 14.365 1.00 14.15 ? 166 ILE A CG2 1 -ATOM 1213 C CD1 . ILE A 1 148 ? 4.050 0.320 15.646 1.00 15.35 ? 166 ILE A CD1 1 -ATOM 1214 N N . PHE A 1 149 ? -0.854 1.551 12.239 1.00 16.42 ? 167 PHE A N 1 -ATOM 1215 C CA . PHE A 1 149 ? -1.561 2.162 11.087 1.00 17.87 ? 167 PHE A CA 1 -ATOM 1216 C C . PHE A 1 149 ? -1.383 3.685 11.139 1.00 18.50 ? 167 PHE A C 1 -ATOM 1217 O O . PHE A 1 149 ? -1.494 4.292 12.249 1.00 17.00 ? 167 PHE A O 1 -ATOM 1218 C CB . PHE A 1 149 ? -3.037 1.760 11.110 1.00 19.01 ? 167 PHE A CB 1 -ATOM 1219 C CG . PHE A 1 149 ? -3.299 0.287 10.875 1.00 19.43 ? 167 PHE A CG 1 -ATOM 1220 C CD1 . PHE A 1 149 ? -2.974 -0.307 9.659 1.00 19.00 ? 167 PHE A CD1 1 -ATOM 1221 C CD2 . PHE A 1 149 ? -3.882 -0.497 11.869 1.00 19.78 ? 167 PHE A CD2 1 -ATOM 1222 C CE1 . PHE A 1 149 ? -3.228 -1.653 9.438 1.00 20.28 ? 167 PHE A CE1 1 -ATOM 1223 C CE2 . PHE A 1 149 ? -4.139 -1.843 11.649 1.00 20.73 ? 167 PHE A CE2 1 -ATOM 1224 C CZ . PHE A 1 149 ? -3.804 -2.422 10.436 1.00 20.70 ? 167 PHE A CZ 1 -ATOM 1225 N N . GLN A 1 150 ? -1.049 4.278 9.990 1.00 19.68 ? 168 GLN A N 1 -ATOM 1226 C CA . GLN A 1 150 ? -1.350 5.703 9.709 1.00 21.94 ? 168 GLN A CA 1 -ATOM 1227 C C . GLN A 1 150 ? -2.815 5.716 9.302 1.00 22.52 ? 168 GLN A C 1 -ATOM 1228 O O . GLN A 1 150 ? -3.164 4.896 8.449 1.00 23.98 ? 168 GLN A O 1 -ATOM 1229 C CB . GLN A 1 150 ? -0.418 6.241 8.631 1.00 22.31 ? 168 GLN A CB 1 -ATOM 1230 C CG . GLN A 1 150 ? -0.734 7.651 8.156 1.00 22.49 ? 168 GLN A CG 1 -ATOM 1231 C CD . GLN A 1 150 ? 0.113 7.923 6.939 1.00 24.60 ? 168 GLN A CD 1 -ATOM 1232 O OE1 . GLN A 1 150 ? 1.331 8.048 7.018 1.00 24.62 ? 168 GLN A OE1 1 -ATOM 1233 N NE2 . GLN A 1 150 ? -0.526 7.951 5.783 1.00 27.93 ? 168 GLN A NE2 1 -ATOM 1234 N N . ARG A 1 151 ? -3.612 6.551 9.937 1.00 26.07 ? 169 ARG A N 1 -ATOM 1235 C CA . ARG A 1 151 ? -5.063 6.564 9.660 1.00 30.18 ? 169 ARG A CA 1 -ATOM 1236 C C . ARG A 1 151 ? -5.422 7.425 8.438 1.00 36.35 ? 169 ARG A C 1 -ATOM 1237 O O . ARG A 1 151 ? -5.982 6.852 7.504 1.00 38.87 ? 169 ARG A O 1 -ATOM 1238 C CB . ARG A 1 151 ? -5.826 7.038 10.894 1.00 28.86 ? 169 ARG A CB 1 -ATOM 1239 C CG . ARG A 1 151 ? -5.567 6.237 12.161 1.00 29.04 ? 169 ARG A CG 1 -ATOM 1240 C CD . ARG A 1 151 ? -5.956 4.772 12.125 1.00 29.09 ? 169 ARG A CD 1 -ATOM 1241 N NE . ARG A 1 151 ? -7.113 4.473 11.305 1.00 27.77 ? 169 ARG A NE 1 -ATOM 1242 C CZ . ARG A 1 151 ? -7.426 3.266 10.866 1.00 28.53 ? 169 ARG A CZ 1 -ATOM 1243 N NH1 . ARG A 1 151 ? -6.682 2.224 11.181 1.00 28.62 ? 169 ARG A NH1 1 -ATOM 1244 N NH2 . ARG A 1 151 ? -8.491 3.101 10.116 1.00 30.59 ? 169 ARG A NH2 1 -ATOM 1245 N N . THR A 1 152 ? -5.090 8.717 8.434 1.00 41.15 ? 170 THR A N 1 -ATOM 1246 C CA . THR A 1 152 ? -5.563 9.664 7.370 1.00 44.35 ? 170 THR A CA 1 -ATOM 1247 C C . THR A 1 152 ? -5.293 9.113 5.970 1.00 49.62 ? 170 THR A C 1 -ATOM 1248 O O . THR A 1 152 ? -6.282 8.717 5.333 1.00 55.54 ? 170 THR A O 1 -ATOM 1249 C CB . THR A 1 152 ? -5.333 11.116 7.793 1.00 44.49 ? 170 THR A CB 1 -ATOM 1250 O OG1 . THR A 1 152 ? -4.017 11.209 8.335 1.00 47.99 ? 170 THR A OG1 1 -ATOM 1251 C CG2 . THR A 1 152 ? -6.300 11.549 8.871 1.00 43.51 ? 170 THR A CG2 1 -ATOM 1252 N N . PRO A 1 153 ? -4.080 9.165 5.377 1.00 45.23 ? 171 PRO A N 1 -ATOM 1253 C CA . PRO A 1 153 ? -3.831 8.437 4.138 1.00 43.86 ? 171 PRO A CA 1 -ATOM 1254 C C . PRO A 1 153 ? -3.633 6.983 4.604 1.00 44.31 ? 171 PRO A C 1 -ATOM 1255 O O . PRO A 1 153 ? -2.511 6.595 4.727 1.00 45.46 ? 171 PRO A O 1 -ATOM 1256 C CB . PRO A 1 153 ? -2.583 9.073 3.519 1.00 41.10 ? 171 PRO A CB 1 -ATOM 1257 C CG . PRO A 1 153 ? -2.407 10.355 4.295 1.00 41.96 ? 171 PRO A CG 1 -ATOM 1258 C CD . PRO A 1 153 ? -2.953 10.045 5.672 1.00 41.59 ? 171 PRO A CD 1 -ATOM 1259 N N . PHE A 1 154 ? -4.717 6.238 4.851 1.00 41.74 ? 172 PHE A N 1 -ATOM 1260 C CA . PHE A 1 154 ? -4.641 4.845 5.365 1.00 35.81 ? 172 PHE A CA 1 -ATOM 1261 C C . PHE A 1 154 ? -3.409 4.099 4.869 1.00 36.20 ? 172 PHE A C 1 -ATOM 1262 O O . PHE A 1 154 ? -3.302 3.817 3.658 1.00 36.21 ? 172 PHE A O 1 -ATOM 1263 C CB . PHE A 1 154 ? -5.911 4.018 5.171 1.00 34.22 ? 172 PHE A CB 1 -ATOM 1264 C CG . PHE A 1 154 ? -5.814 2.644 5.793 1.00 31.01 ? 172 PHE A CG 1 -ATOM 1265 C CD1 . PHE A 1 154 ? -5.906 2.481 7.164 1.00 29.12 ? 172 PHE A CD1 1 -ATOM 1266 C CD2 . PHE A 1 154 ? -5.587 1.519 5.016 1.00 30.38 ? 172 PHE A CD2 1 -ATOM 1267 C CE1 . PHE A 1 154 ? -5.797 1.226 7.740 1.00 29.46 ? 172 PHE A CE1 1 -ATOM 1268 C CE2 . PHE A 1 154 ? -5.474 0.264 5.594 1.00 29.80 ? 172 PHE A CE2 1 -ATOM 1269 C CZ . PHE A 1 154 ? -5.584 0.118 6.955 1.00 27.83 ? 172 PHE A CZ 1 -ATOM 1270 N N . LYS A 1 155 ? -2.548 3.742 5.814 1.00 31.03 ? 173 LYS A N 1 -ATOM 1271 C CA . LYS A 1 155 ? -1.307 3.008 5.481 1.00 32.54 ? 173 LYS A CA 1 -ATOM 1272 C C . LYS A 1 155 ? -0.874 2.183 6.703 1.00 28.76 ? 173 LYS A C 1 -ATOM 1273 O O . LYS A 1 155 ? -0.870 2.714 7.839 1.00 25.85 ? 173 LYS A O 1 -ATOM 1274 C CB . LYS A 1 155 ? -0.244 4.019 5.034 1.00 36.80 ? 173 LYS A CB 1 -ATOM 1275 C CG . LYS A 1 155 ? 0.886 3.469 4.167 1.00 41.54 ? 173 LYS A CG 1 -ATOM 1276 C CD . LYS A 1 155 ? 1.864 4.547 3.698 1.00 42.69 ? 173 LYS A CD 1 -ATOM 1277 C CE . LYS A 1 155 ? 3.240 4.016 3.355 1.00 45.50 ? 173 LYS A CE 1 -ATOM 1278 N NZ . LYS A 1 155 ? 3.888 3.360 4.519 1.00 47.52 ? 173 LYS A NZ 1 -ATOM 1279 N N . ASP A 1 156 ? -0.518 0.927 6.472 1.00 23.69 ? 174 ASP A N 1 -ATOM 1280 C CA . ASP A 1 156 ? 0.181 0.108 7.481 1.00 21.50 ? 174 ASP A CA 1 -ATOM 1281 C C . ASP A 1 156 ? 1.643 0.551 7.493 1.00 20.88 ? 174 ASP A C 1 -ATOM 1282 O O . ASP A 1 156 ? 2.350 0.345 6.509 1.00 20.00 ? 174 ASP A O 1 -ATOM 1283 C CB . ASP A 1 156 ? 0.006 -1.386 7.212 1.00 20.50 ? 174 ASP A CB 1 -ATOM 1284 C CG . ASP A 1 156 ? 0.504 -2.250 8.357 1.00 20.62 ? 174 ASP A CG 1 -ATOM 1285 O OD1 . ASP A 1 156 ? 1.039 -1.684 9.339 1.00 18.84 ? 174 ASP A OD1 1 -ATOM 1286 O OD2 . ASP A 1 156 ? 0.360 -3.490 8.255 1.00 22.12 ? 174 ASP A OD2 1 -ATOM 1287 N N . LEU A 1 157 ? 2.094 1.131 8.592 1.00 20.31 ? 175 LEU A N 1 -ATOM 1288 C CA . LEU A 1 157 ? 3.518 1.505 8.705 1.00 21.21 ? 175 LEU A CA 1 -ATOM 1289 C C . LEU A 1 157 ? 4.386 0.274 8.995 1.00 19.66 ? 175 LEU A C 1 -ATOM 1290 O O . LEU A 1 157 ? 5.611 0.425 8.917 1.00 20.39 ? 175 LEU A O 1 -ATOM 1291 C CB . LEU A 1 157 ? 3.655 2.568 9.797 1.00 22.75 ? 175 LEU A CB 1 -ATOM 1292 C CG . LEU A 1 157 ? 2.916 3.873 9.507 1.00 23.85 ? 175 LEU A CG 1 -ATOM 1293 C CD1 . LEU A 1 157 ? 3.118 4.860 10.648 1.00 24.79 ? 175 LEU A CD1 1 -ATOM 1294 C CD2 . LEU A 1 157 ? 3.353 4.469 8.165 1.00 23.05 ? 175 LEU A CD2 1 -ATOM 1295 N N . THR A 1 158 ? 3.802 -0.887 9.322 1.00 18.75 ? 176 THR A N 1 -ATOM 1296 C CA . THR A 1 158 ? 4.549 -2.136 9.671 1.00 18.12 ? 176 THR A CA 1 -ATOM 1297 C C . THR A 1 158 ? 3.901 -3.352 9.027 1.00 18.58 ? 176 THR A C 1 -ATOM 1298 O O . THR A 1 158 ? 3.495 -4.286 9.729 1.00 16.96 ? 176 THR A O 1 -ATOM 1299 C CB . THR A 1 158 ? 4.625 -2.361 11.191 1.00 17.02 ? 176 THR A CB 1 -ATOM 1300 O OG1 . THR A 1 158 ? 3.324 -2.644 11.690 1.00 14.72 ? 176 THR A OG1 1 -ATOM 1301 C CG2 . THR A 1 158 ? 5.158 -1.154 11.929 1.00 17.68 ? 176 THR A CG2 1 -ATOM 1302 N N . PRO A 1 159 ? 3.836 -3.401 7.677 1.00 19.87 ? 177 PRO A N 1 -ATOM 1303 C CA . PRO A 1 159 ? 3.226 -4.531 6.977 1.00 19.86 ? 177 PRO A CA 1 -ATOM 1304 C C . PRO A 1 159 ? 4.213 -5.702 6.955 1.00 21.18 ? 177 PRO A C 1 -ATOM 1305 O O . PRO A 1 159 ? 5.373 -5.505 7.352 1.00 20.34 ? 177 PRO A O 1 -ATOM 1306 C CB . PRO A 1 159 ? 3.020 -3.951 5.572 1.00 20.18 ? 177 PRO A CB 1 -ATOM 1307 C CG . PRO A 1 159 ? 4.251 -3.079 5.382 1.00 20.37 ? 177 PRO A CG 1 -ATOM 1308 C CD . PRO A 1 159 ? 4.429 -2.431 6.743 1.00 20.24 ? 177 PRO A CD 1 -ATOM 1309 N N . ASN A 1 160 ? 3.753 -6.872 6.498 1.00 22.41 ? 178 ASN A N 1 -ATOM 1310 C CA . ASN A 1 160 ? 4.611 -8.074 6.279 1.00 23.33 ? 178 ASN A CA 1 -ATOM 1311 C C . ASN A 1 160 ? 5.175 -8.612 7.604 1.00 21.51 ? 178 ASN A C 1 -ATOM 1312 O O . ASN A 1 160 ? 6.288 -9.200 7.551 1.00 21.00 ? 178 ASN A O 1 -ATOM 1313 C CB . ASN A 1 160 ? 5.810 -7.792 5.360 1.00 25.78 ? 178 ASN A CB 1 -ATOM 1314 C CG . ASN A 1 160 ? 5.435 -7.139 4.047 1.00 29.05 ? 178 ASN A CG 1 -ATOM 1315 O OD1 . ASN A 1 160 ? 5.945 -6.064 3.716 1.00 29.25 ? 178 ASN A OD1 1 -ATOM 1316 N ND2 . ASN A 1 160 ? 4.553 -7.787 3.301 1.00 28.77 ? 178 ASN A ND2 1 -ATOM 1317 N N . ASN A 1 161 ? 4.489 -8.431 8.742 1.00 19.75 ? 179 ASN A N 1 -ATOM 1318 C CA . ASN A 1 161 ? 4.934 -8.993 10.053 1.00 19.11 ? 179 ASN A CA 1 -ATOM 1319 C C . ASN A 1 161 ? 4.163 -10.289 10.370 1.00 18.09 ? 179 ASN A C 1 -ATOM 1320 O O . ASN A 1 161 ? 4.388 -10.857 11.460 1.00 16.21 ? 179 ASN A O 1 -ATOM 1321 C CB . ASN A 1 161 ? 4.885 -7.926 11.146 1.00 19.87 ? 179 ASN A CB 1 -ATOM 1322 C CG . ASN A 1 161 ? 5.995 -6.902 10.978 1.00 19.87 ? 179 ASN A CG 1 -ATOM 1323 O OD1 . ASN A 1 161 ? 7.153 -7.228 11.166 1.00 19.85 ? 179 ASN A OD1 1 -ATOM 1324 N ND2 . ASN A 1 161 ? 5.657 -5.667 10.646 1.00 18.77 ? 179 ASN A ND2 1 -ATOM 1325 N N . GLY A 1 162 ? 3.384 -10.793 9.403 1.00 17.57 ? 180 GLY A N 1 -ATOM 1326 C CA . GLY A 1 162 ? 2.614 -12.045 9.520 1.00 18.70 ? 180 GLY A CA 1 -ATOM 1327 C C . GLY A 1 162 ? 3.514 -13.247 9.678 1.00 19.31 ? 180 GLY A C 1 -ATOM 1328 O O . GLY A 1 162 ? 4.471 -13.357 8.926 1.00 23.40 ? 180 GLY A O 1 -ATOM 1329 N N . LYS A 1 163 ? 3.293 -14.078 10.684 1.00 20.66 ? 181 LYS A N 1 -ATOM 1330 C CA . LYS A 1 163 ? 4.047 -15.347 10.869 1.00 22.06 ? 181 LYS A CA 1 -ATOM 1331 C C . LYS A 1 163 ? 3.046 -16.442 11.214 1.00 21.66 ? 181 LYS A C 1 -ATOM 1332 O O . LYS A 1 163 ? 2.215 -16.190 12.107 1.00 22.11 ? 181 LYS A O 1 -ATOM 1333 C CB . LYS A 1 163 ? 5.075 -15.248 11.996 1.00 24.78 ? 181 LYS A CB 1 -ATOM 1334 C CG . LYS A 1 163 ? 6.330 -14.423 11.725 1.00 27.77 ? 181 LYS A CG 1 -ATOM 1335 C CD . LYS A 1 163 ? 7.162 -14.892 10.551 1.00 32.43 ? 181 LYS A CD 1 -ATOM 1336 C CE . LYS A 1 163 ? 7.658 -16.324 10.634 1.00 35.18 ? 181 LYS A CE 1 -ATOM 1337 N NZ . LYS A 1 163 ? 8.432 -16.673 9.417 1.00 38.05 ? 181 LYS A NZ 1 -ATOM 1338 N N . HIS A 1 164 ? 3.124 -17.583 10.526 1.00 20.91 ? 182 HIS A N 1 -ATOM 1339 C CA . HIS A 1 164 ? 2.212 -18.752 10.670 1.00 20.73 ? 182 HIS A CA 1 -ATOM 1340 C C . HIS A 1 164 ? 2.895 -19.896 11.417 1.00 18.19 ? 182 HIS A C 1 -ATOM 1341 O O . HIS A 1 164 ? 4.036 -20.189 11.098 1.00 18.07 ? 182 HIS A O 1 -ATOM 1342 C CB . HIS A 1 164 ? 1.785 -19.286 9.311 1.00 22.57 ? 182 HIS A CB 1 -ATOM 1343 C CG . HIS A 1 164 ? 0.982 -18.341 8.500 1.00 24.57 ? 182 HIS A CG 1 -ATOM 1344 N ND1 . HIS A 1 164 ? 1.562 -17.451 7.633 1.00 28.10 ? 182 HIS A ND1 1 -ATOM 1345 C CD2 . HIS A 1 164 ? -0.347 -18.177 8.389 1.00 27.81 ? 182 HIS A CD2 1 -ATOM 1346 C CE1 . HIS A 1 164 ? 0.619 -16.765 7.022 1.00 30.11 ? 182 HIS A CE1 1 -ATOM 1347 N NE2 . HIS A 1 164 ? -0.564 -17.198 7.463 1.00 30.02 ? 182 HIS A NE2 1 -ATOM 1348 N N . TYR A 1 165 ? 2.190 -20.556 12.334 1.00 16.45 ? 183 TYR A N 1 -ATOM 1349 C CA . TYR A 1 165 ? 2.724 -21.655 13.176 1.00 15.50 ? 183 TYR A CA 1 -ATOM 1350 C C . TYR A 1 165 ? 1.703 -22.793 13.173 1.00 16.04 ? 183 TYR A C 1 -ATOM 1351 O O . TYR A 1 165 ? 0.458 -22.540 13.337 1.00 14.03 ? 183 TYR A O 1 -ATOM 1352 C CB . TYR A 1 165 ? 3.082 -21.116 14.572 1.00 15.64 ? 183 TYR A CB 1 -ATOM 1353 C CG . TYR A 1 165 ? 4.081 -19.977 14.564 1.00 15.34 ? 183 TYR A CG 1 -ATOM 1354 C CD1 . TYR A 1 165 ? 5.447 -20.210 14.452 1.00 16.33 ? 183 TYR A CD1 1 -ATOM 1355 C CD2 . TYR A 1 165 ? 3.661 -18.661 14.656 1.00 14.59 ? 183 TYR A CD2 1 -ATOM 1356 C CE1 . TYR A 1 165 ? 6.366 -19.163 14.397 1.00 16.36 ? 183 TYR A CE1 1 -ATOM 1357 C CE2 . TYR A 1 165 ? 4.558 -17.607 14.624 1.00 15.34 ? 183 TYR A CE2 1 -ATOM 1358 C CZ . TYR A 1 165 ? 5.917 -17.852 14.509 1.00 16.27 ? 183 TYR A CZ 1 -ATOM 1359 O OH . TYR A 1 165 ? 6.786 -16.794 14.498 1.00 15.70 ? 183 TYR A OH 1 -ATOM 1360 N N . THR A 1 166 ? 2.189 -24.022 12.978 1.00 16.30 ? 184 THR A N 1 -ATOM 1361 C CA . THR A 1 166 ? 1.349 -25.249 13.059 1.00 17.55 ? 184 THR A CA 1 -ATOM 1362 C C . THR A 1 166 ? 1.227 -25.670 14.530 1.00 16.99 ? 184 THR A C 1 -ATOM 1363 O O . THR A 1 166 ? 2.161 -25.427 15.327 1.00 15.79 ? 184 THR A O 1 -ATOM 1364 C CB . THR A 1 166 ? 1.873 -26.369 12.145 1.00 18.04 ? 184 THR A CB 1 -ATOM 1365 O OG1 . THR A 1 166 ? 3.273 -26.518 12.357 1.00 21.27 ? 184 THR A OG1 1 -ATOM 1366 C CG2 . THR A 1 166 ? 1.687 -26.083 10.673 1.00 18.29 ? 184 THR A CG2 1 -ATOM 1367 N N . ALA A 1 167 ? 0.103 -26.285 14.893 1.00 17.07 ? 185 ALA A N 1 -ATOM 1368 C CA . ALA A 1 167 ? 0.005 -26.986 16.185 1.00 18.23 ? 185 ALA A CA 1 -ATOM 1369 C C . ALA A 1 167 ? 0.765 -28.308 16.044 1.00 18.39 ? 185 ALA A C 1 -ATOM 1370 O O . ALA A 1 167 ? 1.070 -28.728 14.899 1.00 17.09 ? 185 ALA A O 1 -ATOM 1371 C CB . ALA A 1 167 ? -1.427 -27.193 16.587 1.00 18.72 ? 185 ALA A CB 1 -ATOM 1372 N N . LYS A 1 168 ? 1.031 -28.941 17.175 1.00 19.50 ? 186 LYS A N 1 -ATOM 1373 C CA . LYS A 1 168 ? 1.717 -30.254 17.252 1.00 20.51 ? 186 LYS A CA 1 -ATOM 1374 C C . LYS A 1 168 ? 0.941 -31.259 16.410 1.00 18.72 ? 186 LYS A C 1 -ATOM 1375 O O . LYS A 1 168 ? -0.265 -31.381 16.604 1.00 20.08 ? 186 LYS A O 1 -ATOM 1376 C CB . LYS A 1 168 ? 1.862 -30.631 18.724 1.00 22.04 ? 186 LYS A CB 1 -ATOM 1377 C CG . LYS A 1 168 ? 2.919 -29.792 19.438 1.00 23.83 ? 186 LYS A CG 1 -ATOM 1378 C CD . LYS A 1 168 ? 2.834 -29.876 20.941 1.00 25.80 ? 186 LYS A CD 1 -ATOM 1379 C CE . LYS A 1 168 ? 4.005 -29.250 21.679 1.00 27.03 ? 186 LYS A CE 1 -ATOM 1380 N NZ . LYS A 1 168 ? 5.298 -29.523 21.014 1.00 26.79 ? 186 LYS A NZ 1 -ATOM 1381 N N . GLY A 1 169 ? 1.623 -31.904 15.470 1.00 18.67 ? 187 GLY A N 1 -ATOM 1382 C CA . GLY A 1 169 ? 1.049 -32.886 14.527 1.00 18.09 ? 187 GLY A CA 1 -ATOM 1383 C C . GLY A 1 169 ? 0.454 -32.210 13.314 1.00 17.89 ? 187 GLY A C 1 -ATOM 1384 O O . GLY A 1 169 ? 0.041 -32.919 12.402 1.00 18.24 ? 187 GLY A O 1 -ATOM 1385 N N . ALA A 1 170 ? 0.403 -30.877 13.317 1.00 17.34 ? 188 ALA A N 1 -ATOM 1386 C CA . ALA A 1 170 ? -0.185 -30.046 12.251 1.00 17.02 ? 188 ALA A CA 1 -ATOM 1387 C C . ALA A 1 170 ? -1.612 -30.498 11.932 1.00 16.48 ? 188 ALA A C 1 -ATOM 1388 O O . ALA A 1 170 ? -1.967 -30.735 10.775 1.00 16.14 ? 188 ALA A O 1 -ATOM 1389 C CB . ALA A 1 170 ? 0.727 -30.071 11.043 1.00 17.71 ? 188 ALA A CB 1 -ATOM 1390 N N . PRO A 1 171 ? -2.523 -30.574 12.926 1.00 16.52 ? 189 PRO A N 1 -ATOM 1391 C CA . PRO A 1 171 ? -3.928 -30.851 12.629 1.00 16.87 ? 189 PRO A CA 1 -ATOM 1392 C C . PRO A 1 171 ? -4.567 -29.649 11.906 1.00 18.02 ? 189 PRO A C 1 -ATOM 1393 O O . PRO A 1 171 ? -4.023 -28.553 11.966 1.00 17.84 ? 189 PRO A O 1 -ATOM 1394 C CB . PRO A 1 171 ? -4.527 -31.033 14.027 1.00 17.52 ? 189 PRO A CB 1 -ATOM 1395 C CG . PRO A 1 171 ? -3.676 -30.128 14.906 1.00 16.99 ? 189 PRO A CG 1 -ATOM 1396 C CD . PRO A 1 171 ? -2.284 -30.312 14.355 1.00 16.98 ? 189 PRO A CD 1 -ATOM 1397 N N . PHE A 1 172 ? -5.691 -29.865 11.225 1.00 18.30 ? 190 PHE A N 1 -ATOM 1398 C CA . PHE A 1 172 ? -6.643 -28.790 10.861 1.00 18.34 ? 190 PHE A CA 1 -ATOM 1399 C C . PHE A 1 172 ? -7.176 -28.220 12.179 1.00 17.11 ? 190 PHE A C 1 -ATOM 1400 O O . PHE A 1 172 ? -7.703 -29.017 13.011 1.00 14.59 ? 190 PHE A O 1 -ATOM 1401 C CB . PHE A 1 172 ? -7.763 -29.334 9.968 1.00 21.22 ? 190 PHE A CB 1 -ATOM 1402 C CG . PHE A 1 172 ? -7.295 -30.076 8.741 1.00 24.65 ? 190 PHE A CG 1 -ATOM 1403 C CD1 . PHE A 1 172 ? -6.712 -29.397 7.678 1.00 24.27 ? 190 PHE A CD1 1 -ATOM 1404 C CD2 . PHE A 1 172 ? -7.434 -31.455 8.653 1.00 27.24 ? 190 PHE A CD2 1 -ATOM 1405 C CE1 . PHE A 1 172 ? -6.298 -30.074 6.544 1.00 25.30 ? 190 PHE A CE1 1 -ATOM 1406 C CE2 . PHE A 1 172 ? -7.004 -32.135 7.521 1.00 27.98 ? 190 PHE A CE2 1 -ATOM 1407 C CZ . PHE A 1 172 ? -6.443 -31.442 6.471 1.00 27.49 ? 190 PHE A CZ 1 -ATOM 1408 N N . LEU A 1 173 ? -7.016 -26.908 12.381 1.00 16.05 ? 191 LEU A N 1 -ATOM 1409 C CA . LEU A 1 173 ? -7.415 -26.222 13.636 1.00 16.41 ? 191 LEU A CA 1 -ATOM 1410 C C . LEU A 1 173 ? -8.946 -26.237 13.757 1.00 17.37 ? 191 LEU A C 1 -ATOM 1411 O O . LEU A 1 173 ? -9.441 -26.220 14.909 1.00 17.16 ? 191 LEU A O 1 -ATOM 1412 C CB . LEU A 1 173 ? -6.817 -24.812 13.689 1.00 15.27 ? 191 LEU A CB 1 -ATOM 1413 C CG . LEU A 1 173 ? -5.288 -24.762 13.729 1.00 15.69 ? 191 LEU A CG 1 -ATOM 1414 C CD1 . LEU A 1 173 ? -4.759 -23.340 13.685 1.00 16.42 ? 191 LEU A CD1 1 -ATOM 1415 C CD2 . LEU A 1 173 ? -4.728 -25.478 14.946 1.00 16.30 ? 191 LEU A CD2 1 -ATOM 1416 N N . LYS A 1 174 ? -9.663 -26.317 12.631 1.00 17.35 ? 192 LYS A N 1 -ATOM 1417 C CA . LYS A 1 174 ? -11.142 -26.369 12.599 1.00 18.28 ? 192 LYS A CA 1 -ATOM 1418 C C . LYS A 1 174 ? -11.652 -27.661 13.237 1.00 17.37 ? 192 LYS A C 1 -ATOM 1419 O O . LYS A 1 174 ? -12.854 -27.719 13.533 1.00 18.56 ? 192 LYS A O 1 -ATOM 1420 C CB . LYS A 1 174 ? -11.680 -26.299 11.166 1.00 21.20 ? 192 LYS A CB 1 -ATOM 1421 C CG . LYS A 1 174 ? -11.204 -27.399 10.220 1.00 23.73 ? 192 LYS A CG 1 -ATOM 1422 C CD . LYS A 1 174 ? -11.971 -27.411 8.910 1.00 26.81 ? 192 LYS A CD 1 -ATOM 1423 C CE . LYS A 1 174 ? -11.582 -28.554 7.992 1.00 30.62 ? 192 LYS A CE 1 -ATOM 1424 N NZ . LYS A 1 174 ? -10.482 -28.149 7.075 1.00 34.14 ? 192 LYS A NZ 1 -ATOM 1425 N N . ASP A 1 175 ? -10.839 -28.703 13.355 1.00 16.42 ? 193 ASP A N 1 -ATOM 1426 C CA . ASP A 1 175 ? -11.354 -30.014 13.829 1.00 16.88 ? 193 ASP A CA 1 -ATOM 1427 C C . ASP A 1 175 ? -11.450 -30.025 15.365 1.00 15.92 ? 193 ASP A C 1 -ATOM 1428 O O . ASP A 1 175 ? -12.036 -30.947 15.873 1.00 14.54 ? 193 ASP A O 1 -ATOM 1429 C CB . ASP A 1 175 ? -10.508 -31.181 13.307 1.00 17.93 ? 193 ASP A CB 1 -ATOM 1430 C CG . ASP A 1 175 ? -10.672 -31.489 11.820 1.00 19.39 ? 193 ASP A CG 1 -ATOM 1431 O OD1 . ASP A 1 175 ? -11.678 -31.038 11.218 1.00 19.59 ? 193 ASP A OD1 1 -ATOM 1432 O OD2 . ASP A 1 175 ? -9.798 -32.220 11.273 1.00 19.47 ? 193 ASP A OD2 1 -ATOM 1433 N N . GLN A 1 176 ? -10.881 -29.063 16.087 1.00 16.05 ? 194 GLN A N 1 -ATOM 1434 C CA . GLN A 1 176 ? -10.850 -29.135 17.570 1.00 16.53 ? 194 GLN A CA 1 -ATOM 1435 C C . GLN A 1 176 ? -10.611 -27.759 18.197 1.00 15.58 ? 194 GLN A C 1 -ATOM 1436 O O . GLN A 1 176 ? -10.119 -26.840 17.493 1.00 14.45 ? 194 GLN A O 1 -ATOM 1437 C CB . GLN A 1 176 ? -9.752 -30.103 18.001 1.00 19.57 ? 194 GLN A CB 1 -ATOM 1438 C CG . GLN A 1 176 ? -9.692 -30.348 19.506 1.00 23.77 ? 194 GLN A CG 1 -ATOM 1439 C CD . GLN A 1 176 ? -11.016 -30.743 20.131 1.00 26.21 ? 194 GLN A CD 1 -ATOM 1440 O OE1 . GLN A 1 176 ? -11.618 -29.982 20.888 1.00 26.89 ? 194 GLN A OE1 1 -ATOM 1441 N NE2 . GLN A 1 176 ? -11.468 -31.954 19.842 1.00 25.39 ? 194 GLN A NE2 1 -ATOM 1442 N N . PHE A 1 177 ? -10.951 -27.607 19.483 1.00 13.35 ? 195 PHE A N 1 -ATOM 1443 C CA . PHE A 1 177 ? -10.554 -26.414 20.270 1.00 12.51 ? 195 PHE A CA 1 -ATOM 1444 C C . PHE A 1 177 ? -9.029 -26.389 20.393 1.00 12.15 ? 195 PHE A C 1 -ATOM 1445 O O . PHE A 1 177 ? -8.400 -27.423 20.658 1.00 11.77 ? 195 PHE A O 1 -ATOM 1446 C CB . PHE A 1 177 ? -11.217 -26.411 21.645 1.00 12.27 ? 195 PHE A CB 1 -ATOM 1447 C CG . PHE A 1 177 ? -12.701 -26.199 21.588 1.00 12.01 ? 195 PHE A CG 1 -ATOM 1448 C CD1 . PHE A 1 177 ? -13.214 -24.942 21.338 1.00 11.80 ? 195 PHE A CD1 1 -ATOM 1449 C CD2 . PHE A 1 177 ? -13.584 -27.256 21.767 1.00 12.61 ? 195 PHE A CD2 1 -ATOM 1450 C CE1 . PHE A 1 177 ? -14.578 -24.732 21.291 1.00 11.54 ? 195 PHE A CE1 1 -ATOM 1451 C CE2 . PHE A 1 177 ? -14.953 -27.045 21.715 1.00 12.20 ? 195 PHE A CE2 1 -ATOM 1452 C CZ . PHE A 1 177 ? -15.440 -25.781 21.466 1.00 12.11 ? 195 PHE A CZ 1 -ATOM 1453 N N . HIS A 1 178 ? -8.450 -25.215 20.180 1.00 12.08 ? 196 HIS A N 1 -ATOM 1454 C CA . HIS A 1 178 ? -7.026 -24.885 20.443 1.00 12.14 ? 196 HIS A CA 1 -ATOM 1455 C C . HIS A 1 178 ? -6.991 -23.619 21.290 1.00 12.08 ? 196 HIS A C 1 -ATOM 1456 O O . HIS A 1 178 ? -8.017 -22.907 21.344 1.00 12.35 ? 196 HIS A O 1 -ATOM 1457 C CB . HIS A 1 178 ? -6.244 -24.718 19.133 1.00 12.10 ? 196 HIS A CB 1 -ATOM 1458 C CG . HIS A 1 178 ? -6.076 -26.021 18.441 1.00 12.54 ? 196 HIS A CG 1 -ATOM 1459 N ND1 . HIS A 1 178 ? -4.944 -26.784 18.579 1.00 12.51 ? 196 HIS A ND1 1 -ATOM 1460 C CD2 . HIS A 1 178 ? -6.939 -26.744 17.699 1.00 13.47 ? 196 HIS A CD2 1 -ATOM 1461 C CE1 . HIS A 1 178 ? -5.101 -27.903 17.902 1.00 13.07 ? 196 HIS A CE1 1 -ATOM 1462 N NE2 . HIS A 1 178 ? -6.314 -27.904 17.353 1.00 13.17 ? 196 HIS A NE2 1 -ATOM 1463 N N . ARG A 1 179 ? -5.855 -23.357 21.911 1.00 12.15 ? 197 ARG A N 1 -ATOM 1464 C CA . ARG A 1 179 ? -5.613 -22.108 22.656 1.00 12.31 ? 197 ARG A CA 1 -ATOM 1465 C C . ARG A 1 179 ? -4.673 -21.248 21.834 1.00 11.10 ? 197 ARG A C 1 -ATOM 1466 O O . ARG A 1 179 ? -3.694 -21.797 21.284 1.00 10.99 ? 197 ARG A O 1 -ATOM 1467 C CB . ARG A 1 179 ? -5.021 -22.415 24.025 1.00 13.23 ? 197 ARG A CB 1 -ATOM 1468 C CG . ARG A 1 179 ? -5.945 -23.239 24.893 1.00 14.15 ? 197 ARG A CG 1 -ATOM 1469 C CD . ARG A 1 179 ? -5.419 -23.231 26.300 1.00 15.62 ? 197 ARG A CD 1 -ATOM 1470 N NE . ARG A 1 179 ? -4.341 -24.176 26.480 1.00 16.72 ? 197 ARG A NE 1 -ATOM 1471 C CZ . ARG A 1 179 ? -3.210 -23.958 27.163 1.00 17.53 ? 197 ARG A CZ 1 -ATOM 1472 N NH1 . ARG A 1 179 ? -2.910 -22.774 27.686 1.00 16.16 ? 197 ARG A NH1 1 -ATOM 1473 N NH2 . ARG A 1 179 ? -2.354 -24.957 27.280 1.00 19.08 ? 197 ARG A NH2 1 -ATOM 1474 N N . PHE A 1 180 ? -5.016 -19.968 21.723 1.00 10.45 ? 198 PHE A N 1 -ATOM 1475 C CA . PHE A 1 180 ? -4.253 -18.926 20.999 1.00 10.15 ? 198 PHE A CA 1 -ATOM 1476 C C . PHE A 1 180 ? -3.972 -17.842 22.027 1.00 10.58 ? 198 PHE A C 1 -ATOM 1477 O O . PHE A 1 180 ? -4.942 -17.274 22.536 1.00 10.64 ? 198 PHE A O 1 -ATOM 1478 C CB . PHE A 1 180 ? -5.025 -18.436 19.774 1.00 9.93 ? 198 PHE A CB 1 -ATOM 1479 C CG . PHE A 1 180 ? -5.423 -19.539 18.828 1.00 9.36 ? 198 PHE A CG 1 -ATOM 1480 C CD1 . PHE A 1 180 ? -6.594 -20.243 19.014 1.00 9.92 ? 198 PHE A CD1 1 -ATOM 1481 C CD2 . PHE A 1 180 ? -4.626 -19.877 17.754 1.00 9.77 ? 198 PHE A CD2 1 -ATOM 1482 C CE1 . PHE A 1 180 ? -6.963 -21.258 18.141 1.00 10.12 ? 198 PHE A CE1 1 -ATOM 1483 C CE2 . PHE A 1 180 ? -4.986 -20.884 16.875 1.00 9.62 ? 198 PHE A CE2 1 -ATOM 1484 C CZ . PHE A 1 180 ? -6.148 -21.590 17.079 1.00 10.00 ? 198 PHE A CZ 1 -ATOM 1485 N N . GLY A 1 181 ? -2.692 -17.658 22.367 1.00 10.59 ? 199 GLY A N 1 -ATOM 1486 C CA . GLY A 1 181 ? -2.227 -16.910 23.544 1.00 10.59 ? 199 GLY A CA 1 -ATOM 1487 C C . GLY A 1 181 ? -1.256 -15.819 23.150 1.00 10.62 ? 199 GLY A C 1 -ATOM 1488 O O . GLY A 1 181 ? -0.532 -15.997 22.164 1.00 10.87 ? 199 GLY A O 1 -ATOM 1489 N N . CYS A 1 182 ? -1.268 -14.708 23.881 1.00 10.93 ? 200 CYS A N 1 -ATOM 1490 C CA . CYS A 1 182 ? -0.289 -13.618 23.743 1.00 10.90 ? 200 CYS A CA 1 -ATOM 1491 C C . CYS A 1 182 ? 0.121 -13.122 25.125 1.00 11.68 ? 200 CYS A C 1 -ATOM 1492 O O . CYS A 1 182 ? -0.761 -12.666 25.891 1.00 11.11 ? 200 CYS A O 1 -ATOM 1493 C CB . CYS A 1 182 ? -0.853 -12.467 22.954 1.00 11.05 ? 200 CYS A CB 1 -ATOM 1494 S SG . CYS A 1 182 ? 0.423 -11.240 22.620 1.00 11.82 ? 200 CYS A SG 1 -ATOM 1495 N N . HIS A 1 183 ? 1.415 -13.258 25.427 1.00 12.66 ? 201 HIS A N 1 -ATOM 1496 C CA . HIS A 1 183 ? 2.094 -12.605 26.573 1.00 13.01 ? 201 HIS A CA 1 -ATOM 1497 C C . HIS A 1 183 ? 2.631 -11.254 26.098 1.00 12.67 ? 201 HIS A C 1 -ATOM 1498 O O . HIS A 1 183 ? 3.712 -11.218 25.504 1.00 11.59 ? 201 HIS A O 1 -ATOM 1499 C CB . HIS A 1 183 ? 3.197 -13.474 27.177 1.00 13.39 ? 201 HIS A CB 1 -ATOM 1500 C CG . HIS A 1 183 ? 3.843 -12.823 28.358 1.00 14.12 ? 201 HIS A CG 1 -ATOM 1501 N ND1 . HIS A 1 183 ? 5.022 -13.288 28.918 1.00 14.56 ? 201 HIS A ND1 1 -ATOM 1502 C CD2 . HIS A 1 183 ? 3.468 -11.751 29.082 1.00 14.25 ? 201 HIS A CD2 1 -ATOM 1503 C CE1 . HIS A 1 183 ? 5.330 -12.531 29.942 1.00 15.08 ? 201 HIS A CE1 1 -ATOM 1504 N NE2 . HIS A 1 183 ? 4.381 -11.585 30.067 1.00 15.26 ? 201 HIS A NE2 1 -ATOM 1505 N N . TRP A 1 184 ? 1.857 -10.203 26.345 1.00 12.76 ? 202 TRP A N 1 -ATOM 1506 C CA . TRP A 1 184 ? 2.203 -8.809 25.991 1.00 13.92 ? 202 TRP A CA 1 -ATOM 1507 C C . TRP A 1 184 ? 3.039 -8.211 27.127 1.00 14.41 ? 202 TRP A C 1 -ATOM 1508 O O . TRP A 1 184 ? 2.455 -7.899 28.171 1.00 16.28 ? 202 TRP A O 1 -ATOM 1509 C CB . TRP A 1 184 ? 0.932 -8.015 25.716 1.00 13.12 ? 202 TRP A CB 1 -ATOM 1510 C CG . TRP A 1 184 ? 1.180 -6.585 25.360 1.00 13.42 ? 202 TRP A CG 1 -ATOM 1511 C CD1 . TRP A 1 184 ? 2.350 -6.002 24.971 1.00 13.13 ? 202 TRP A CD1 1 -ATOM 1512 C CD2 . TRP A 1 184 ? 0.185 -5.558 25.325 1.00 13.01 ? 202 TRP A CD2 1 -ATOM 1513 N NE1 . TRP A 1 184 ? 2.141 -4.676 24.698 1.00 13.68 ? 202 TRP A NE1 1 -ATOM 1514 C CE2 . TRP A 1 184 ? 0.829 -4.373 24.926 1.00 13.00 ? 202 TRP A CE2 1 -ATOM 1515 C CE3 . TRP A 1 184 ? -1.191 -5.533 25.591 1.00 13.02 ? 202 TRP A CE3 1 -ATOM 1516 C CZ2 . TRP A 1 184 ? 0.135 -3.175 24.775 1.00 13.08 ? 202 TRP A CZ2 1 -ATOM 1517 C CZ3 . TRP A 1 184 ? -1.873 -4.350 25.437 1.00 12.39 ? 202 TRP A CZ3 1 -ATOM 1518 C CH2 . TRP A 1 184 ? -1.217 -3.188 25.039 1.00 12.49 ? 202 TRP A CH2 1 -ATOM 1519 N N . LYS A 1 185 ? 4.357 -8.147 26.956 1.00 14.99 ? 203 LYS A N 1 -ATOM 1520 C CA . LYS A 1 185 ? 5.310 -7.961 28.087 1.00 16.99 ? 203 LYS A CA 1 -ATOM 1521 C C . LYS A 1 185 ? 5.568 -6.470 28.316 1.00 15.94 ? 203 LYS A C 1 -ATOM 1522 O O . LYS A 1 185 ? 5.564 -6.026 29.484 1.00 15.80 ? 203 LYS A O 1 -ATOM 1523 C CB . LYS A 1 185 ? 6.601 -8.720 27.799 1.00 17.68 ? 203 LYS A CB 1 -ATOM 1524 C CG . LYS A 1 185 ? 6.395 -10.199 27.596 1.00 19.39 ? 203 LYS A CG 1 -ATOM 1525 C CD . LYS A 1 185 ? 7.689 -10.987 27.543 1.00 21.11 ? 203 LYS A CD 1 -ATOM 1526 C CE . LYS A 1 185 ? 8.243 -11.120 26.155 1.00 23.30 ? 203 LYS A CE 1 -ATOM 1527 N NZ . LYS A 1 185 ? 9.355 -12.091 26.152 1.00 25.50 ? 203 LYS A NZ 1 -ATOM 1528 N N . ASP A 1 186 ? 5.755 -5.720 27.237 1.00 15.21 ? 204 ASP A N 1 -ATOM 1529 C CA . ASP A 1 186 ? 5.941 -4.253 27.332 1.00 15.40 ? 204 ASP A CA 1 -ATOM 1530 C C . ASP A 1 186 ? 5.628 -3.656 25.966 1.00 13.98 ? 204 ASP A C 1 -ATOM 1531 O O . ASP A 1 186 ? 5.055 -4.353 25.130 1.00 13.31 ? 204 ASP A O 1 -ATOM 1532 C CB . ASP A 1 186 ? 7.348 -3.939 27.861 1.00 16.43 ? 204 ASP A CB 1 -ATOM 1533 C CG . ASP A 1 186 ? 8.459 -4.357 26.920 1.00 17.30 ? 204 ASP A CG 1 -ATOM 1534 O OD1 . ASP A 1 186 ? 8.238 -4.344 25.688 1.00 17.49 ? 204 ASP A OD1 1 -ATOM 1535 O OD2 . ASP A 1 186 ? 9.550 -4.701 27.425 1.00 22.03 ? 204 ASP A OD2 1 -ATOM 1536 N N . ALA A 1 187 ? 6.020 -2.410 25.739 1.00 12.94 ? 205 ALA A N 1 -ATOM 1537 C CA . ALA A 1 187 ? 5.582 -1.654 24.554 1.00 12.93 ? 205 ALA A CA 1 -ATOM 1538 C C . ALA A 1 187 ? 6.222 -2.249 23.301 1.00 12.79 ? 205 ALA A C 1 -ATOM 1539 O O . ALA A 1 187 ? 5.695 -1.968 22.228 1.00 12.68 ? 205 ALA A O 1 -ATOM 1540 C CB . ALA A 1 187 ? 5.884 -0.180 24.725 1.00 12.75 ? 205 ALA A CB 1 -ATOM 1541 N N . TYR A 1 188 ? 7.323 -3.004 23.428 1.00 13.11 ? 206 TYR A N 1 -ATOM 1542 C CA . TYR A 1 188 ? 8.121 -3.490 22.277 1.00 13.57 ? 206 TYR A CA 1 -ATOM 1543 C C . TYR A 1 188 ? 8.210 -5.019 22.239 1.00 13.39 ? 206 TYR A C 1 -ATOM 1544 O O . TYR A 1 188 ? 8.724 -5.523 21.225 1.00 13.87 ? 206 TYR A O 1 -ATOM 1545 C CB . TYR A 1 188 ? 9.496 -2.816 22.264 1.00 15.20 ? 206 TYR A CB 1 -ATOM 1546 C CG . TYR A 1 188 ? 9.423 -1.309 22.337 1.00 15.88 ? 206 TYR A CG 1 -ATOM 1547 C CD1 . TYR A 1 188 ? 9.223 -0.527 21.210 1.00 16.50 ? 206 TYR A CD1 1 -ATOM 1548 C CD2 . TYR A 1 188 ? 9.503 -0.664 23.556 1.00 16.93 ? 206 TYR A CD2 1 -ATOM 1549 C CE1 . TYR A 1 188 ? 9.125 0.857 21.291 1.00 17.35 ? 206 TYR A CE1 1 -ATOM 1550 C CE2 . TYR A 1 188 ? 9.391 0.715 23.657 1.00 18.52 ? 206 TYR A CE2 1 -ATOM 1551 C CZ . TYR A 1 188 ? 9.204 1.483 22.522 1.00 18.23 ? 206 TYR A CZ 1 -ATOM 1552 O OH . TYR A 1 188 ? 9.092 2.842 22.660 1.00 21.29 ? 206 TYR A OH 1 -ATOM 1553 N N . HIS A 1 189 ? 7.649 -5.756 23.201 1.00 13.78 ? 207 HIS A N 1 -ATOM 1554 C CA . HIS A 1 189 ? 7.838 -7.236 23.263 1.00 13.64 ? 207 HIS A CA 1 -ATOM 1555 C C . HIS A 1 189 ? 6.522 -7.973 23.543 1.00 14.07 ? 207 HIS A C 1 -ATOM 1556 O O . HIS A 1 189 ? 5.751 -7.560 24.455 1.00 14.38 ? 207 HIS A O 1 -ATOM 1557 C CB . HIS A 1 189 ? 8.936 -7.558 24.271 1.00 14.17 ? 207 HIS A CB 1 -ATOM 1558 C CG . HIS A 1 189 ? 10.179 -6.761 24.031 1.00 14.79 ? 207 HIS A CG 1 -ATOM 1559 N ND1 . HIS A 1 189 ? 10.531 -5.678 24.821 1.00 14.98 ? 207 HIS A ND1 1 -ATOM 1560 C CD2 . HIS A 1 189 ? 11.120 -6.865 23.070 1.00 14.89 ? 207 HIS A CD2 1 -ATOM 1561 C CE1 . HIS A 1 189 ? 11.653 -5.159 24.355 1.00 16.65 ? 207 HIS A CE1 1 -ATOM 1562 N NE2 . HIS A 1 189 ? 12.023 -5.862 23.258 1.00 16.19 ? 207 HIS A NE2 1 -ATOM 1563 N N . ALA A 1 190 ? 6.284 -9.039 22.782 1.00 13.05 ? 208 ALA A N 1 -ATOM 1564 C CA . ALA A 1 190 ? 5.163 -9.964 22.986 1.00 13.29 ? 208 ALA A CA 1 -ATOM 1565 C C . ALA A 1 190 ? 5.596 -11.364 22.559 1.00 12.87 ? 208 ALA A C 1 -ATOM 1566 O O . ALA A 1 190 ? 6.276 -11.493 21.542 1.00 12.04 ? 208 ALA A O 1 -ATOM 1567 C CB . ALA A 1 190 ? 3.931 -9.496 22.239 1.00 13.31 ? 208 ALA A CB 1 -ATOM 1568 N N . ASP A 1 191 ? 5.207 -12.358 23.353 1.00 13.17 ? 209 ASP A N 1 -ATOM 1569 C CA . ASP A 1 191 ? 5.368 -13.803 23.055 1.00 13.41 ? 209 ASP A CA 1 -ATOM 1570 C C . ASP A 1 191 ? 3.989 -14.383 22.700 1.00 13.71 ? 209 ASP A C 1 -ATOM 1571 O O . ASP A 1 191 ? 3.000 -14.064 23.386 1.00 13.71 ? 209 ASP A O 1 -ATOM 1572 C CB . ASP A 1 191 ? 6.019 -14.510 24.246 1.00 13.46 ? 209 ASP A CB 1 -ATOM 1573 C CG . ASP A 1 191 ? 7.485 -14.146 24.453 1.00 13.93 ? 209 ASP A CG 1 -ATOM 1574 O OD1 . ASP A 1 191 ? 8.177 -13.816 23.433 1.00 13.34 ? 209 ASP A OD1 1 -ATOM 1575 O OD2 . ASP A 1 191 ? 7.932 -14.198 25.630 1.00 14.51 ? 209 ASP A OD2 1 -ATOM 1576 N N . PHE A 1 192 ? 3.945 -15.200 21.659 1.00 13.32 ? 210 PHE A N 1 -ATOM 1577 C CA . PHE A 1 192 ? 2.740 -15.922 21.189 1.00 12.70 ? 210 PHE A CA 1 -ATOM 1578 C C . PHE A 1 192 ? 2.898 -17.411 21.519 1.00 12.03 ? 210 PHE A C 1 -ATOM 1579 O O . PHE A 1 192 ? 4.014 -17.978 21.435 1.00 11.11 ? 210 PHE A O 1 -ATOM 1580 C CB . PHE A 1 192 ? 2.500 -15.697 19.697 1.00 12.49 ? 210 PHE A CB 1 -ATOM 1581 C CG . PHE A 1 192 ? 2.310 -14.245 19.349 1.00 12.46 ? 210 PHE A CG 1 -ATOM 1582 C CD1 . PHE A 1 192 ? 3.394 -13.401 19.276 1.00 11.86 ? 210 PHE A CD1 1 -ATOM 1583 C CD2 . PHE A 1 192 ? 1.043 -13.727 19.129 1.00 12.32 ? 210 PHE A CD2 1 -ATOM 1584 C CE1 . PHE A 1 192 ? 3.227 -12.058 19.001 1.00 12.27 ? 210 PHE A CE1 1 -ATOM 1585 C CE2 . PHE A 1 192 ? 0.882 -12.395 18.802 1.00 12.64 ? 210 PHE A CE2 1 -ATOM 1586 C CZ . PHE A 1 192 ? 1.970 -11.563 18.744 1.00 12.35 ? 210 PHE A CZ 1 -ATOM 1587 N N . TYR A 1 193 ? 1.754 -17.996 21.870 1.00 11.42 ? 211 TYR A N 1 -ATOM 1588 C CA . TYR A 1 193 ? 1.584 -19.348 22.436 1.00 11.15 ? 211 TYR A CA 1 -ATOM 1589 C C . TYR A 1 193 ? 0.418 -20.038 21.735 1.00 10.60 ? 211 TYR A C 1 -ATOM 1590 O O . TYR A 1 193 ? -0.675 -19.439 21.570 1.00 10.89 ? 211 TYR A O 1 -ATOM 1591 C CB . TYR A 1 193 ? 1.290 -19.232 23.934 1.00 12.13 ? 211 TYR A CB 1 -ATOM 1592 C CG . TYR A 1 193 ? 2.456 -18.795 24.776 1.00 12.70 ? 211 TYR A CG 1 -ATOM 1593 C CD1 . TYR A 1 193 ? 2.743 -17.455 24.967 1.00 13.11 ? 211 TYR A CD1 1 -ATOM 1594 C CD2 . TYR A 1 193 ? 3.289 -19.734 25.372 1.00 13.46 ? 211 TYR A CD2 1 -ATOM 1595 C CE1 . TYR A 1 193 ? 3.836 -17.059 25.721 1.00 13.93 ? 211 TYR A CE1 1 -ATOM 1596 C CE2 . TYR A 1 193 ? 4.368 -19.351 26.155 1.00 13.42 ? 211 TYR A CE2 1 -ATOM 1597 C CZ . TYR A 1 193 ? 4.641 -18.010 26.337 1.00 14.07 ? 211 TYR A CZ 1 -ATOM 1598 O OH . TYR A 1 193 ? 5.695 -17.627 27.129 1.00 14.01 ? 211 TYR A OH 1 -ATOM 1599 N N . LEU A 1 194 ? 0.667 -21.263 21.323 1.00 10.07 ? 212 LEU A N 1 -ATOM 1600 C CA . LEU A 1 194 ? -0.304 -22.185 20.708 1.00 10.21 ? 212 LEU A CA 1 -ATOM 1601 C C . LEU A 1 194 ? -0.363 -23.403 21.616 1.00 10.31 ? 212 LEU A C 1 -ATOM 1602 O O . LEU A 1 194 ? 0.705 -24.040 21.833 1.00 10.45 ? 212 LEU A O 1 -ATOM 1603 C CB . LEU A 1 194 ? 0.182 -22.555 19.307 1.00 10.04 ? 212 LEU A CB 1 -ATOM 1604 C CG . LEU A 1 194 ? -0.678 -23.501 18.476 1.00 10.35 ? 212 LEU A CG 1 -ATOM 1605 C CD1 . LEU A 1 194 ? -2.164 -23.149 18.544 1.00 10.60 ? 212 LEU A CD1 1 -ATOM 1606 C CD2 . LEU A 1 194 ? -0.203 -23.488 17.014 1.00 10.47 ? 212 LEU A CD2 1 -ATOM 1607 N N . ASP A 1 195 ? -1.543 -23.663 22.156 1.00 9.99 ? 213 ASP A N 1 -ATOM 1608 C CA . ASP A 1 195 ? -1.825 -24.770 23.091 1.00 10.41 ? 213 ASP A CA 1 -ATOM 1609 C C . ASP A 1 195 ? -0.809 -24.739 24.230 1.00 11.16 ? 213 ASP A C 1 -ATOM 1610 O O . ASP A 1 195 ? -0.330 -25.803 24.604 1.00 10.54 ? 213 ASP A O 1 -ATOM 1611 C CB . ASP A 1 195 ? -1.876 -26.101 22.346 1.00 10.38 ? 213 ASP A CB 1 -ATOM 1612 C CG . ASP A 1 195 ? -3.043 -26.139 21.372 1.00 10.56 ? 213 ASP A CG 1 -ATOM 1613 O OD1 . ASP A 1 195 ? -4.190 -25.728 21.790 1.00 9.96 ? 213 ASP A OD1 1 -ATOM 1614 O OD2 . ASP A 1 195 ? -2.795 -26.516 20.204 1.00 9.95 ? 213 ASP A OD2 1 -ATOM 1615 N N . GLY A 1 196 ? -0.486 -23.544 24.727 1.00 12.23 ? 214 GLY A N 1 -ATOM 1616 C CA . GLY A 1 196 ? 0.406 -23.359 25.886 1.00 12.66 ? 214 GLY A CA 1 -ATOM 1617 C C . GLY A 1 196 ? 1.871 -23.436 25.517 1.00 13.49 ? 214 GLY A C 1 -ATOM 1618 O O . GLY A 1 196 ? 2.684 -23.330 26.436 1.00 14.57 ? 214 GLY A O 1 -ATOM 1619 N N . THR A 1 197 ? 2.219 -23.661 24.247 1.00 14.60 ? 215 THR A N 1 -ATOM 1620 C CA . THR A 1 197 ? 3.639 -23.767 23.803 1.00 15.51 ? 215 THR A CA 1 -ATOM 1621 C C . THR A 1 197 ? 4.046 -22.492 23.063 1.00 16.29 ? 215 THR A C 1 -ATOM 1622 O O . THR A 1 197 ? 3.256 -21.981 22.216 1.00 14.97 ? 215 THR A O 1 -ATOM 1623 C CB . THR A 1 197 ? 3.917 -24.949 22.863 1.00 16.03 ? 215 THR A CB 1 -ATOM 1624 O OG1 . THR A 1 197 ? 3.696 -26.190 23.531 1.00 16.88 ? 215 THR A OG1 1 -ATOM 1625 C CG2 . THR A 1 197 ? 5.340 -24.958 22.335 1.00 16.12 ? 215 THR A CG2 1 -ATOM 1626 N N . LEU A 1 198 ? 5.267 -22.037 23.320 1.00 16.66 ? 216 LEU A N 1 -ATOM 1627 C CA . LEU A 1 198 ? 5.765 -20.752 22.795 1.00 16.66 ? 216 LEU A CA 1 -ATOM 1628 C C . LEU A 1 198 ? 6.070 -20.957 21.322 1.00 16.33 ? 216 LEU A C 1 -ATOM 1629 O O . LEU A 1 198 ? 6.778 -21.900 21.042 1.00 19.71 ? 216 LEU A O 1 -ATOM 1630 C CB . LEU A 1 198 ? 7.005 -20.387 23.603 1.00 17.51 ? 216 LEU A CB 1 -ATOM 1631 C CG . LEU A 1 198 ? 7.769 -19.151 23.140 1.00 19.31 ? 216 LEU A CG 1 -ATOM 1632 C CD1 . LEU A 1 198 ? 6.874 -17.926 23.128 1.00 18.90 ? 216 LEU A CD1 1 -ATOM 1633 C CD2 . LEU A 1 198 ? 8.984 -18.916 24.038 1.00 21.11 ? 216 LEU A CD2 1 -ATOM 1634 N N . VAL A 1 199 ? 5.566 -20.115 20.419 1.00 15.38 ? 217 VAL A N 1 -ATOM 1635 C CA . VAL A 1 199 ? 5.869 -20.260 18.972 1.00 14.88 ? 217 VAL A CA 1 -ATOM 1636 C C . VAL A 1 199 ? 6.536 -18.995 18.416 1.00 15.58 ? 217 VAL A C 1 -ATOM 1637 O O . VAL A 1 199 ? 7.019 -19.033 17.269 1.00 16.46 ? 217 VAL A O 1 -ATOM 1638 C CB . VAL A 1 199 ? 4.586 -20.614 18.207 1.00 15.24 ? 217 VAL A CB 1 -ATOM 1639 C CG1 . VAL A 1 199 ? 4.065 -21.986 18.628 1.00 15.36 ? 217 VAL A CG1 1 -ATOM 1640 C CG2 . VAL A 1 199 ? 3.501 -19.549 18.379 1.00 15.90 ? 217 VAL A CG2 1 -ATOM 1641 N N . ARG A 1 200 ? 6.526 -17.879 19.135 1.00 15.30 ? 218 ARG A N 1 -ATOM 1642 C CA . ARG A 1 200 ? 7.045 -16.619 18.549 1.00 15.01 ? 218 ARG A CA 1 -ATOM 1643 C C . ARG A 1 200 ? 7.444 -15.660 19.650 1.00 14.60 ? 218 ARG A C 1 -ATOM 1644 O O . ARG A 1 200 ? 6.589 -15.340 20.491 1.00 15.56 ? 218 ARG A O 1 -ATOM 1645 C CB . ARG A 1 200 ? 6.042 -15.941 17.620 1.00 15.03 ? 218 ARG A CB 1 -ATOM 1646 C CG . ARG A 1 200 ? 6.543 -14.631 17.027 1.00 14.67 ? 218 ARG A CG 1 -ATOM 1647 C CD . ARG A 1 200 ? 5.533 -13.962 16.109 1.00 14.58 ? 218 ARG A CD 1 -ATOM 1648 N NE . ARG A 1 200 ? 6.162 -13.044 15.165 1.00 14.60 ? 218 ARG A NE 1 -ATOM 1649 C CZ . ARG A 1 200 ? 5.551 -12.368 14.194 1.00 14.54 ? 218 ARG A CZ 1 -ATOM 1650 N NH1 . ARG A 1 200 ? 4.251 -12.478 13.991 1.00 14.74 ? 218 ARG A NH1 1 -ATOM 1651 N NH2 . ARG A 1 200 ? 6.253 -11.574 13.408 1.00 14.58 ? 218 ARG A NH2 1 -ATOM 1652 N N . GLN A 1 201 ? 8.687 -15.197 19.555 1.00 14.92 ? 219 GLN A N 1 -ATOM 1653 C CA . GLN A 1 201 ? 9.297 -14.157 20.412 1.00 15.38 ? 219 GLN A CA 1 -ATOM 1654 C C . GLN A 1 201 ? 9.378 -12.884 19.568 1.00 15.54 ? 219 GLN A C 1 -ATOM 1655 O O . GLN A 1 201 ? 10.242 -12.781 18.693 1.00 15.88 ? 219 GLN A O 1 -ATOM 1656 C CB . GLN A 1 201 ? 10.638 -14.691 20.931 1.00 16.18 ? 219 GLN A CB 1 -ATOM 1657 C CG . GLN A 1 201 ? 10.514 -15.960 21.780 1.00 15.59 ? 219 GLN A CG 1 -ATOM 1658 C CD . GLN A 1 201 ? 11.853 -16.523 22.179 1.00 16.36 ? 219 GLN A CD 1 -ATOM 1659 O OE1 . GLN A 1 201 ? 12.773 -15.782 22.494 1.00 16.58 ? 219 GLN A OE1 1 -ATOM 1660 N NE2 . GLN A 1 201 ? 11.974 -17.846 22.204 1.00 16.07 ? 219 GLN A NE2 1 -ATOM 1661 N N . LEU A 1 202 ? 8.403 -11.996 19.725 1.00 15.76 ? 220 LEU A N 1 -ATOM 1662 C CA . LEU A 1 202 ? 8.270 -10.818 18.841 1.00 14.41 ? 220 LEU A CA 1 -ATOM 1663 C C . LEU A 1 202 ? 8.960 -9.624 19.505 1.00 14.09 ? 220 LEU A C 1 -ATOM 1664 O O . LEU A 1 202 ? 8.725 -9.372 20.720 1.00 13.68 ? 220 LEU A O 1 -ATOM 1665 C CB . LEU A 1 202 ? 6.788 -10.532 18.577 1.00 13.70 ? 220 LEU A CB 1 -ATOM 1666 C CG . LEU A 1 202 ? 6.495 -9.192 17.901 1.00 12.79 ? 220 LEU A CG 1 -ATOM 1667 C CD1 . LEU A 1 202 ? 7.164 -9.120 16.534 1.00 12.99 ? 220 LEU A CD1 1 -ATOM 1668 C CD2 . LEU A 1 202 ? 4.997 -8.985 17.746 1.00 13.46 ? 220 LEU A CD2 1 -ATOM 1669 N N . THR A 1 203 ? 9.746 -8.893 18.728 1.00 13.16 ? 221 THR A N 1 -ATOM 1670 C CA . THR A 1 203 ? 10.155 -7.512 19.092 1.00 14.17 ? 221 THR A CA 1 -ATOM 1671 C C . THR A 1 203 ? 9.485 -6.571 18.094 1.00 14.76 ? 221 THR A C 1 -ATOM 1672 O O . THR A 1 203 ? 9.540 -6.814 16.842 1.00 13.83 ? 221 THR A O 1 -ATOM 1673 C CB . THR A 1 203 ? 11.683 -7.337 19.162 1.00 13.90 ? 221 THR A CB 1 -ATOM 1674 O OG1 . THR A 1 203 ? 12.215 -8.271 20.106 1.00 12.55 ? 221 THR A OG1 1 -ATOM 1675 C CG2 . THR A 1 203 ? 12.063 -5.926 19.578 1.00 13.88 ? 221 THR A CG2 1 -ATOM 1676 N N . ILE A 1 204 ? 8.799 -5.570 18.619 1.00 16.87 ? 222 ILE A N 1 -ATOM 1677 C CA . ILE A 1 204 ? 8.073 -4.599 17.756 1.00 18.84 ? 222 ILE A CA 1 -ATOM 1678 C C . ILE A 1 204 ? 9.054 -3.519 17.323 1.00 19.28 ? 222 ILE A C 1 -ATOM 1679 O O . ILE A 1 204 ? 9.775 -3.009 18.189 1.00 19.70 ? 222 ILE A O 1 -ATOM 1680 C CB . ILE A 1 204 ? 6.843 -4.025 18.477 1.00 20.23 ? 222 ILE A CB 1 -ATOM 1681 C CG1 . ILE A 1 204 ? 5.682 -5.016 18.389 1.00 21.04 ? 222 ILE A CG1 1 -ATOM 1682 C CG2 . ILE A 1 204 ? 6.479 -2.649 17.935 1.00 20.08 ? 222 ILE A CG2 1 -ATOM 1683 C CD1 . ILE A 1 204 ? 4.791 -5.022 19.604 1.00 22.76 ? 222 ILE A CD1 1 -ATOM 1684 N N . GLU A 1 205 ? 9.038 -3.208 16.027 1.00 21.87 ? 223 GLU A N 1 -ATOM 1685 C CA . GLU A 1 205 ? 9.775 -2.089 15.395 1.00 24.11 ? 223 GLU A CA 1 -ATOM 1686 C C . GLU A 1 205 ? 8.793 -0.961 15.085 1.00 20.14 ? 223 GLU A C 1 -ATOM 1687 O O . GLU A 1 205 ? 7.981 -1.145 14.159 1.00 22.52 ? 223 GLU A O 1 -ATOM 1688 C CB . GLU A 1 205 ? 10.480 -2.573 14.122 1.00 30.00 ? 223 GLU A CB 1 -ATOM 1689 C CG . GLU A 1 205 ? 11.597 -3.590 14.377 1.00 37.82 ? 223 GLU A CG 1 -ATOM 1690 C CD . GLU A 1 205 ? 12.737 -3.180 15.313 1.00 43.98 ? 223 GLU A CD 1 -ATOM 1691 O OE1 . GLU A 1 205 ? 12.714 -2.038 15.839 1.00 45.36 ? 223 GLU A OE1 1 -ATOM 1692 O OE2 . GLU A 1 205 ? 13.664 -4.014 15.524 1.00 50.84 ? 223 GLU A OE2 1 -ATOM 1693 N N . ASP A 1 206 ? 8.869 0.164 15.804 1.00 16.87 ? 224 ASP A N 1 -ATOM 1694 C CA . ASP A 1 206 ? 7.939 1.320 15.627 1.00 15.03 ? 224 ASP A CA 1 -ATOM 1695 C C . ASP A 1 206 ? 8.605 2.401 14.777 1.00 14.76 ? 224 ASP A C 1 -ATOM 1696 O O . ASP A 1 206 ? 9.514 3.052 15.261 1.00 13.70 ? 224 ASP A O 1 -ATOM 1697 C CB . ASP A 1 206 ? 7.510 1.867 16.990 1.00 13.57 ? 224 ASP A CB 1 -ATOM 1698 C CG . ASP A 1 206 ? 6.389 2.889 16.899 1.00 12.96 ? 224 ASP A CG 1 -ATOM 1699 O OD1 . ASP A 1 206 ? 6.049 3.284 15.750 1.00 11.20 ? 224 ASP A OD1 1 -ATOM 1700 O OD2 . ASP A 1 206 ? 5.865 3.287 17.979 1.00 11.52 ? 224 ASP A OD2 1 -ATOM 1701 N N . PRO A 1 207 ? 8.199 2.640 13.502 1.00 14.81 ? 225 PRO A N 1 -ATOM 1702 C CA . PRO A 1 207 ? 8.819 3.670 12.657 1.00 14.56 ? 225 PRO A CA 1 -ATOM 1703 C C . PRO A 1 207 ? 8.147 5.052 12.758 1.00 14.83 ? 225 PRO A C 1 -ATOM 1704 O O . PRO A 1 207 ? 8.467 5.956 12.003 1.00 14.97 ? 225 PRO A O 1 -ATOM 1705 C CB . PRO A 1 207 ? 8.598 3.126 11.234 1.00 13.88 ? 225 PRO A CB 1 -ATOM 1706 C CG . PRO A 1 207 ? 7.259 2.435 11.342 1.00 14.44 ? 225 PRO A CG 1 -ATOM 1707 C CD . PRO A 1 207 ? 7.152 1.911 12.771 1.00 14.27 ? 225 PRO A CD 1 -ATOM 1708 N N . ARG A 1 208 ? 7.215 5.203 13.692 1.00 14.04 ? 226 ARG A N 1 -ATOM 1709 C CA . ARG A 1 208 ? 6.514 6.491 13.901 1.00 13.10 ? 226 ARG A CA 1 -ATOM 1710 C C . ARG A 1 208 ? 7.515 7.549 14.375 1.00 12.63 ? 226 ARG A C 1 -ATOM 1711 O O . ARG A 1 208 ? 8.521 7.211 15.023 1.00 12.09 ? 226 ARG A O 1 -ATOM 1712 C CB . ARG A 1 208 ? 5.339 6.334 14.873 1.00 12.99 ? 226 ARG A CB 1 -ATOM 1713 C CG . ARG A 1 208 ? 4.135 5.616 14.263 1.00 13.44 ? 226 ARG A CG 1 -ATOM 1714 C CD . ARG A 1 208 ? 2.998 5.440 15.266 1.00 13.68 ? 226 ARG A CD 1 -ATOM 1715 N NE . ARG A 1 208 ? 3.460 4.688 16.429 1.00 13.90 ? 226 ARG A NE 1 -ATOM 1716 C CZ . ARG A 1 208 ? 2.750 4.460 17.529 1.00 13.96 ? 226 ARG A CZ 1 -ATOM 1717 N NH1 . ARG A 1 208 ? 1.509 4.892 17.621 1.00 13.54 ? 226 ARG A NH1 1 -ATOM 1718 N NH2 . ARG A 1 208 ? 3.283 3.791 18.538 1.00 14.48 ? 226 ARG A NH2 1 -ATOM 1719 N N . THR A 1 209 ? 7.234 8.796 14.024 1.00 12.55 ? 227 THR A N 1 -ATOM 1720 C CA . THR A 1 209 ? 7.886 10.011 14.559 1.00 12.37 ? 227 THR A CA 1 -ATOM 1721 C C . THR A 1 209 ? 8.094 9.856 16.068 1.00 12.39 ? 227 THR A C 1 -ATOM 1722 O O . THR A 1 209 ? 9.232 10.054 16.533 1.00 12.61 ? 227 THR A O 1 -ATOM 1723 C CB . THR A 1 209 ? 7.010 11.210 14.195 1.00 12.26 ? 227 THR A CB 1 -ATOM 1724 O OG1 . THR A 1 209 ? 6.973 11.259 12.766 1.00 11.52 ? 227 THR A OG1 1 -ATOM 1725 C CG2 . THR A 1 209 ? 7.563 12.500 14.739 1.00 12.84 ? 227 THR A CG2 1 -ATOM 1726 N N . SER A 1 210 ? 7.054 9.441 16.791 1.00 12.32 ? 228 SER A N 1 -ATOM 1727 C CA . SER A 1 210 ? 7.112 9.126 18.243 1.00 12.46 ? 228 SER A CA 1 -ATOM 1728 C C . SER A 1 210 ? 7.076 7.604 18.427 1.00 13.09 ? 228 SER A C 1 -ATOM 1729 O O . SER A 1 210 ? 5.964 7.039 18.488 1.00 13.29 ? 228 SER A O 1 -ATOM 1730 C CB . SER A 1 210 ? 5.998 9.793 18.987 1.00 11.91 ? 228 SER A CB 1 -ATOM 1731 O OG . SER A 1 210 ? 6.215 9.752 20.384 1.00 11.78 ? 228 SER A OG 1 -ATOM 1732 N N . GLY A 1 211 ? 8.246 6.961 18.491 1.00 13.38 ? 229 GLY A N 1 -ATOM 1733 C CA . GLY A 1 211 ? 8.354 5.488 18.518 1.00 13.45 ? 229 GLY A CA 1 -ATOM 1734 C C . GLY A 1 211 ? 8.075 4.950 19.907 1.00 13.97 ? 229 GLY A C 1 -ATOM 1735 O O . GLY A 1 211 ? 8.970 4.356 20.512 1.00 15.09 ? 229 GLY A O 1 -ATOM 1736 N N . VAL A 1 212 ? 6.877 5.171 20.432 1.00 14.01 ? 230 VAL A N 1 -ATOM 1737 C CA . VAL A 1 212 ? 6.511 4.730 21.809 1.00 13.54 ? 230 VAL A CA 1 -ATOM 1738 C C . VAL A 1 212 ? 6.036 3.264 21.788 1.00 13.02 ? 230 VAL A C 1 -ATOM 1739 O O . VAL A 1 212 ? 5.790 2.694 22.886 1.00 12.93 ? 230 VAL A O 1 -ATOM 1740 C CB . VAL A 1 212 ? 5.455 5.668 22.409 1.00 14.50 ? 230 VAL A CB 1 -ATOM 1741 C CG1 . VAL A 1 212 ? 5.966 7.090 22.499 1.00 14.55 ? 230 VAL A CG1 1 -ATOM 1742 C CG2 . VAL A 1 212 ? 4.116 5.630 21.666 1.00 14.94 ? 230 VAL A CG2 1 -ATOM 1743 N N . GLY A 1 213 ? 5.967 2.635 20.616 1.00 11.77 ? 231 GLY A N 1 -ATOM 1744 C CA . GLY A 1 213 ? 5.500 1.235 20.510 1.00 12.44 ? 231 GLY A CA 1 -ATOM 1745 C C . GLY A 1 213 ? 4.062 1.037 20.989 1.00 11.56 ? 231 GLY A C 1 -ATOM 1746 O O . GLY A 1 213 ? 3.239 1.969 20.861 1.00 11.89 ? 231 GLY A O 1 -ATOM 1747 N N . PHE A 1 214 ? 3.751 -0.139 21.531 1.00 11.75 ? 232 PHE A N 1 -ATOM 1748 C CA . PHE A 1 214 ? 2.373 -0.539 21.926 1.00 11.58 ? 232 PHE A CA 1 -ATOM 1749 C C . PHE A 1 214 ? 2.133 -0.130 23.373 1.00 11.96 ? 232 PHE A C 1 -ATOM 1750 O O . PHE A 1 214 ? 2.275 -0.959 24.279 1.00 11.65 ? 232 PHE A O 1 -ATOM 1751 C CB . PHE A 1 214 ? 2.143 -2.026 21.673 1.00 11.25 ? 232 PHE A CB 1 -ATOM 1752 C CG . PHE A 1 214 ? 1.784 -2.329 20.248 1.00 10.59 ? 232 PHE A CG 1 -ATOM 1753 C CD1 . PHE A 1 214 ? 2.714 -2.143 19.236 1.00 10.56 ? 232 PHE A CD1 1 -ATOM 1754 C CD2 . PHE A 1 214 ? 0.508 -2.748 19.913 1.00 10.69 ? 232 PHE A CD2 1 -ATOM 1755 C CE1 . PHE A 1 214 ? 2.391 -2.388 17.908 1.00 10.27 ? 232 PHE A CE1 1 -ATOM 1756 C CE2 . PHE A 1 214 ? 0.182 -2.996 18.586 1.00 10.93 ? 232 PHE A CE2 1 -ATOM 1757 C CZ . PHE A 1 214 ? 1.130 -2.820 17.588 1.00 10.76 ? 232 PHE A CZ 1 -ATOM 1758 N N . ASN A 1 215 ? 1.763 1.139 23.556 1.00 13.35 ? 233 ASN A N 1 -ATOM 1759 C CA . ASN A 1 215 ? 1.724 1.831 24.871 1.00 13.84 ? 233 ASN A CA 1 -ATOM 1760 C C . ASN A 1 215 ? 0.285 2.266 25.172 1.00 13.59 ? 233 ASN A C 1 -ATOM 1761 O O . ASN A 1 215 ? 0.068 2.894 26.207 1.00 13.19 ? 233 ASN A O 1 -ATOM 1762 C CB . ASN A 1 215 ? 2.720 2.987 24.912 1.00 14.02 ? 233 ASN A CB 1 -ATOM 1763 C CG . ASN A 1 215 ? 2.270 4.245 24.190 1.00 15.00 ? 233 ASN A CG 1 -ATOM 1764 O OD1 . ASN A 1 215 ? 1.532 4.211 23.188 1.00 15.43 ? 233 ASN A OD1 1 -ATOM 1765 N ND2 . ASN A 1 215 ? 2.737 5.374 24.699 1.00 14.91 ? 233 ASN A ND2 1 -ATOM 1766 N N . GLN A 1 216 ? -0.663 1.947 24.301 1.00 13.90 ? 234 GLN A N 1 -ATOM 1767 C CA . GLN A 1 216 ? -2.084 2.309 24.547 1.00 14.79 ? 234 GLN A CA 1 -ATOM 1768 C C . GLN A 1 216 ? -2.851 1.073 24.993 1.00 13.96 ? 234 GLN A C 1 -ATOM 1769 O O . GLN A 1 216 ? -2.451 -0.030 24.588 1.00 15.34 ? 234 GLN A O 1 -ATOM 1770 C CB . GLN A 1 216 ? -2.732 2.898 23.293 1.00 16.02 ? 234 GLN A CB 1 -ATOM 1771 C CG . GLN A 1 216 ? -1.996 4.111 22.733 1.00 16.29 ? 234 GLN A CG 1 -ATOM 1772 C CD . GLN A 1 216 ? -2.696 4.602 21.490 1.00 17.83 ? 234 GLN A CD 1 -ATOM 1773 O OE1 . GLN A 1 216 ? -3.922 4.750 21.475 1.00 18.69 ? 234 GLN A OE1 1 -ATOM 1774 N NE2 . GLN A 1 216 ? -1.919 4.877 20.451 1.00 16.92 ? 234 GLN A NE2 1 -ATOM 1775 N N . GLY A 1 217 ? -3.912 1.276 25.772 1.00 13.40 ? 235 GLY A N 1 -ATOM 1776 C CA . GLY A 1 217 ? -4.977 0.295 26.020 1.00 12.95 ? 235 GLY A CA 1 -ATOM 1777 C C . GLY A 1 217 ? -5.565 -0.205 24.713 1.00 12.91 ? 235 GLY A C 1 -ATOM 1778 O O . GLY A 1 217 ? -5.770 0.611 23.755 1.00 11.88 ? 235 GLY A O 1 -ATOM 1779 N N . LEU A 1 218 ? -5.734 -1.520 24.622 1.00 12.97 ? 236 LEU A N 1 -ATOM 1780 C CA . LEU A 1 218 ? -6.325 -2.174 23.432 1.00 12.39 ? 236 LEU A CA 1 -ATOM 1781 C C . LEU A 1 218 ? -7.623 -2.830 23.867 1.00 12.06 ? 236 LEU A C 1 -ATOM 1782 O O . LEU A 1 218 ? -7.687 -3.335 25.014 1.00 11.77 ? 236 LEU A O 1 -ATOM 1783 C CB . LEU A 1 218 ? -5.364 -3.220 22.866 1.00 12.13 ? 236 LEU A CB 1 -ATOM 1784 C CG . LEU A 1 218 ? -3.950 -2.752 22.581 1.00 11.72 ? 236 LEU A CG 1 -ATOM 1785 C CD1 . LEU A 1 218 ? -3.092 -3.925 22.117 1.00 12.38 ? 236 LEU A CD1 1 -ATOM 1786 C CD2 . LEU A 1 218 ? -3.945 -1.650 21.538 1.00 11.88 ? 236 LEU A CD2 1 -ATOM 1787 N N . LEU A 1 219 ? -8.617 -2.770 22.993 1.00 11.67 ? 237 LEU A N 1 -ATOM 1788 C CA . LEU A 1 219 ? -9.874 -3.518 23.186 1.00 11.60 ? 237 LEU A CA 1 -ATOM 1789 C C . LEU A 1 219 ? -9.747 -4.876 22.499 1.00 11.13 ? 237 LEU A C 1 -ATOM 1790 O O . LEU A 1 219 ? -9.158 -4.994 21.395 1.00 10.67 ? 237 LEU A O 1 -ATOM 1791 C CB . LEU A 1 219 ? -11.039 -2.694 22.643 1.00 12.29 ? 237 LEU A CB 1 -ATOM 1792 C CG . LEU A 1 219 ? -11.219 -1.324 23.292 1.00 12.64 ? 237 LEU A CG 1 -ATOM 1793 C CD1 . LEU A 1 219 ? -12.079 -0.425 22.420 1.00 12.76 ? 237 LEU A CD1 1 -ATOM 1794 C CD2 . LEU A 1 219 ? -11.792 -1.445 24.693 1.00 12.58 ? 237 LEU A CD2 1 -ATOM 1795 N N . MET A 1 220 ? -10.283 -5.883 23.155 1.00 10.77 ? 238 MET A N 1 -ATOM 1796 C CA . MET A 1 220 ? -10.359 -7.252 22.621 1.00 10.66 ? 238 MET A CA 1 -ATOM 1797 C C . MET A 1 220 ? -11.450 -7.306 21.548 1.00 10.56 ? 238 MET A C 1 -ATOM 1798 O O . MET A 1 220 ? -12.539 -6.735 21.776 1.00 10.47 ? 238 MET A O 1 -ATOM 1799 C CB . MET A 1 220 ? -10.698 -8.245 23.727 1.00 10.96 ? 238 MET A CB 1 -ATOM 1800 C CG . MET A 1 220 ? -10.494 -9.659 23.276 1.00 11.13 ? 238 MET A CG 1 -ATOM 1801 S SD . MET A 1 220 ? -11.190 -10.791 24.465 1.00 11.05 ? 238 MET A SD 1 -ATOM 1802 C CE . MET A 1 220 ? -10.151 -10.491 25.893 1.00 11.56 ? 238 MET A CE 1 -ATOM 1803 N N . VAL A 1 221 ? -11.151 -7.996 20.450 1.00 10.06 ? 239 VAL A N 1 -ATOM 1804 C CA . VAL A 1 221 ? -12.117 -8.326 19.376 1.00 9.78 ? 239 VAL A CA 1 -ATOM 1805 C C . VAL A 1 221 ? -12.042 -9.826 19.144 1.00 9.53 ? 239 VAL A C 1 -ATOM 1806 O O . VAL A 1 221 ? -10.939 -10.378 19.036 1.00 8.77 ? 239 VAL A O 1 -ATOM 1807 C CB . VAL A 1 221 ? -11.836 -7.553 18.078 1.00 9.91 ? 239 VAL A CB 1 -ATOM 1808 C CG1 . VAL A 1 221 ? -12.948 -7.766 17.051 1.00 10.12 ? 239 VAL A CG1 1 -ATOM 1809 C CG2 . VAL A 1 221 ? -11.610 -6.091 18.375 1.00 9.57 ? 239 VAL A CG2 1 -ATOM 1810 N N . ILE A 1 222 ? -13.215 -10.440 19.147 1.00 9.07 ? 240 ILE A N 1 -ATOM 1811 C CA . ILE A 1 222 ? -13.429 -11.845 18.760 1.00 8.83 ? 240 ILE A CA 1 -ATOM 1812 C C . ILE A 1 222 ? -14.399 -11.749 17.579 1.00 9.16 ? 240 ILE A C 1 -ATOM 1813 O O . ILE A 1 222 ? -15.530 -11.260 17.777 1.00 8.86 ? 240 ILE A O 1 -ATOM 1814 C CB . ILE A 1 222 ? -13.927 -12.664 19.962 1.00 8.60 ? 240 ILE A CB 1 -ATOM 1815 C CG1 . ILE A 1 222 ? -12.974 -12.565 21.165 1.00 8.65 ? 240 ILE A CG1 1 -ATOM 1816 C CG2 . ILE A 1 222 ? -14.140 -14.110 19.570 1.00 8.61 ? 240 ILE A CG2 1 -ATOM 1817 C CD1 . ILE A 1 222 ? -13.508 -13.196 22.444 1.00 8.62 ? 240 ILE A CD1 1 -ATOM 1818 N N . ASP A 1 223 ? -13.959 -12.105 16.376 1.00 8.71 ? 241 ASP A N 1 -ATOM 1819 C CA . ASP A 1 223 ? -14.857 -11.958 15.212 1.00 8.83 ? 241 ASP A CA 1 -ATOM 1820 C C . ASP A 1 223 ? -14.518 -12.987 14.130 1.00 8.84 ? 241 ASP A C 1 -ATOM 1821 O O . ASP A 1 223 ? -13.612 -13.814 14.308 1.00 8.60 ? 241 ASP A O 1 -ATOM 1822 C CB . ASP A 1 223 ? -14.872 -10.496 14.735 1.00 8.46 ? 241 ASP A CB 1 -ATOM 1823 C CG . ASP A 1 223 ? -13.673 -10.057 13.910 1.00 8.11 ? 241 ASP A CG 1 -ATOM 1824 O OD1 . ASP A 1 223 ? -12.683 -10.785 13.878 1.00 7.86 ? 241 ASP A OD1 1 -ATOM 1825 O OD2 . ASP A 1 223 ? -13.740 -8.973 13.315 1.00 7.69 ? 241 ASP A OD2 1 -ATOM 1826 N N . THR A 1 224 ? -15.299 -12.968 13.053 1.00 9.08 ? 242 THR A N 1 -ATOM 1827 C CA . THR A 1 224 ? -14.898 -13.587 11.765 1.00 9.27 ? 242 THR A CA 1 -ATOM 1828 C C . THR A 1 224 ? -15.023 -12.492 10.713 1.00 9.72 ? 242 THR A C 1 -ATOM 1829 O O . THR A 1 224 ? -15.865 -11.568 10.887 1.00 9.97 ? 242 THR A O 1 -ATOM 1830 C CB . THR A 1 224 ? -15.689 -14.877 11.484 1.00 9.19 ? 242 THR A CB 1 -ATOM 1831 O OG1 . THR A 1 224 ? -15.033 -15.590 10.432 1.00 8.97 ? 242 THR A OG1 1 -ATOM 1832 C CG2 . THR A 1 224 ? -17.131 -14.619 11.126 1.00 8.93 ? 242 THR A CG2 1 -ATOM 1833 N N . GLU A 1 225 ? -14.202 -12.568 9.678 1.00 9.92 ? 243 GLU A N 1 -ATOM 1834 C CA . GLU A 1 225 ? -14.145 -11.500 8.661 1.00 10.26 ? 243 GLU A CA 1 -ATOM 1835 C C . GLU A 1 225 ? -13.906 -12.110 7.283 1.00 10.21 ? 243 GLU A C 1 -ATOM 1836 O O . GLU A 1 225 ? -13.053 -13.016 7.158 1.00 9.95 ? 243 GLU A O 1 -ATOM 1837 C CB . GLU A 1 225 ? -13.040 -10.502 9.000 1.00 9.92 ? 243 GLU A CB 1 -ATOM 1838 C CG . GLU A 1 225 ? -13.130 -9.900 10.394 1.00 9.71 ? 243 GLU A CG 1 -ATOM 1839 C CD . GLU A 1 225 ? -11.980 -8.948 10.676 1.00 9.68 ? 243 GLU A CD 1 -ATOM 1840 O OE1 . GLU A 1 225 ? -11.112 -8.822 9.770 1.00 9.73 ? 243 GLU A OE1 1 -ATOM 1841 O OE2 . GLU A 1 225 ? -11.921 -8.363 11.801 1.00 9.29 ? 243 GLU A OE2 1 -ATOM 1842 N N . ASP A 1 226 ? -14.615 -11.579 6.291 1.00 10.67 ? 244 ASP A N 1 -ATOM 1843 C CA . ASP A 1 226 ? -14.222 -11.691 4.868 1.00 11.22 ? 244 ASP A CA 1 -ATOM 1844 C C . ASP A 1 226 ? -13.137 -10.651 4.609 1.00 11.32 ? 244 ASP A C 1 -ATOM 1845 O O . ASP A 1 226 ? -13.410 -9.490 4.721 1.00 10.90 ? 244 ASP A O 1 -ATOM 1846 C CB . ASP A 1 226 ? -15.411 -11.500 3.930 1.00 12.11 ? 244 ASP A CB 1 -ATOM 1847 C CG . ASP A 1 226 ? -14.996 -11.508 2.476 1.00 12.79 ? 244 ASP A CG 1 -ATOM 1848 O OD1 . ASP A 1 226 ? -14.596 -10.426 1.993 1.00 13.88 ? 244 ASP A OD1 1 -ATOM 1849 O OD2 . ASP A 1 226 ? -14.975 -12.615 1.878 1.00 13.78 ? 244 ASP A OD2 1 -ATOM 1850 N N . HIS A 1 227 ? -11.931 -11.090 4.299 1.00 12.87 ? 245 HIS A N 1 -ATOM 1851 C CA . HIS A 1 227 ? -10.778 -10.207 4.018 1.00 13.75 ? 245 HIS A CA 1 -ATOM 1852 C C . HIS A 1 227 ? -10.802 -9.811 2.536 1.00 15.74 ? 245 HIS A C 1 -ATOM 1853 O O . HIS A 1 227 ? -10.971 -10.715 1.654 1.00 15.11 ? 245 HIS A O 1 -ATOM 1854 C CB . HIS A 1 227 ? -9.486 -10.882 4.466 1.00 13.54 ? 245 HIS A CB 1 -ATOM 1855 C CG . HIS A 1 227 ? -9.302 -10.866 5.943 1.00 13.72 ? 245 HIS A CG 1 -ATOM 1856 N ND1 . HIS A 1 227 ? -8.392 -11.690 6.585 1.00 13.32 ? 245 HIS A ND1 1 -ATOM 1857 C CD2 . HIS A 1 227 ? -9.892 -10.128 6.906 1.00 13.68 ? 245 HIS A CD2 1 -ATOM 1858 C CE1 . HIS A 1 227 ? -8.409 -11.430 7.878 1.00 13.36 ? 245 HIS A CE1 1 -ATOM 1859 N NE2 . HIS A 1 227 ? -9.336 -10.499 8.104 1.00 13.89 ? 245 HIS A NE2 1 -ATOM 1860 N N . ASP A 1 228 ? -10.667 -8.504 2.288 1.00 17.12 ? 246 ASP A N 1 -ATOM 1861 C CA . ASP A 1 228 ? -10.874 -7.868 0.964 1.00 19.86 ? 246 ASP A CA 1 -ATOM 1862 C C . ASP A 1 228 ? -9.903 -8.498 -0.041 1.00 19.84 ? 246 ASP A C 1 -ATOM 1863 O O . ASP A 1 228 ? -10.335 -8.855 -1.128 1.00 19.85 ? 246 ASP A O 1 -ATOM 1864 C CB . ASP A 1 228 ? -10.706 -6.349 1.059 1.00 21.65 ? 246 ASP A CB 1 -ATOM 1865 C CG . ASP A 1 228 ? -11.021 -5.642 -0.247 1.00 22.18 ? 246 ASP A CG 1 -ATOM 1866 O OD1 . ASP A 1 228 ? -12.192 -5.623 -0.631 1.00 23.47 ? 246 ASP A OD1 1 -ATOM 1867 O OD2 . ASP A 1 228 ? -10.085 -5.129 -0.860 1.00 24.44 ? 246 ASP A OD2 1 -ATOM 1868 N N . TRP A 1 229 ? -8.635 -8.651 0.332 1.00 21.57 ? 247 TRP A N 1 -ATOM 1869 C CA . TRP A 1 229 ? -7.611 -9.246 -0.563 1.00 23.34 ? 247 TRP A CA 1 -ATOM 1870 C C . TRP A 1 229 ? -8.036 -10.658 -1.010 1.00 23.10 ? 247 TRP A C 1 -ATOM 1871 O O . TRP A 1 229 ? -7.634 -11.061 -2.078 1.00 23.34 ? 247 TRP A O 1 -ATOM 1872 C CB . TRP A 1 229 ? -6.213 -9.182 0.073 1.00 24.94 ? 247 TRP A CB 1 -ATOM 1873 C CG . TRP A 1 229 ? -5.861 -10.251 1.064 1.00 28.06 ? 247 TRP A CG 1 -ATOM 1874 C CD1 . TRP A 1 229 ? -5.957 -10.166 2.421 1.00 27.32 ? 247 TRP A CD1 1 -ATOM 1875 C CD2 . TRP A 1 229 ? -5.258 -11.535 0.785 1.00 28.79 ? 247 TRP A CD2 1 -ATOM 1876 N NE1 . TRP A 1 229 ? -5.505 -11.320 2.999 1.00 26.73 ? 247 TRP A NE1 1 -ATOM 1877 C CE2 . TRP A 1 229 ? -5.058 -12.175 2.029 1.00 27.99 ? 247 TRP A CE2 1 -ATOM 1878 C CE3 . TRP A 1 229 ? -4.868 -12.204 -0.386 1.00 30.24 ? 247 TRP A CE3 1 -ATOM 1879 C CZ2 . TRP A 1 229 ? -4.478 -13.444 2.137 1.00 29.93 ? 247 TRP A CZ2 1 -ATOM 1880 C CZ3 . TRP A 1 229 ? -4.300 -13.458 -0.284 1.00 31.85 ? 247 TRP A CZ3 1 -ATOM 1881 C CH2 . TRP A 1 229 ? -4.112 -14.071 0.962 1.00 32.19 ? 247 TRP A CH2 1 -ATOM 1882 N N . ARG A 1 230 ? -8.890 -11.362 -0.264 1.00 23.59 ? 248 ARG A N 1 -ATOM 1883 C CA . ARG A 1 230 ? -9.352 -12.718 -0.649 1.00 23.53 ? 248 ARG A CA 1 -ATOM 1884 C C . ARG A 1 230 ? -10.573 -12.598 -1.569 1.00 23.89 ? 248 ARG A C 1 -ATOM 1885 O O . ARG A 1 230 ? -10.537 -13.164 -2.684 1.00 21.80 ? 248 ARG A O 1 -ATOM 1886 C CB . ARG A 1 230 ? -9.689 -13.546 0.594 1.00 23.79 ? 248 ARG A CB 1 -ATOM 1887 C CG . ARG A 1 230 ? -8.550 -13.626 1.600 1.00 23.52 ? 248 ARG A CG 1 -ATOM 1888 C CD . ARG A 1 230 ? -7.954 -15.000 1.707 1.00 23.16 ? 248 ARG A CD 1 -ATOM 1889 N NE . ARG A 1 230 ? -8.898 -15.928 2.298 1.00 21.75 ? 248 ARG A NE 1 -ATOM 1890 C CZ . ARG A 1 230 ? -8.812 -17.253 2.209 1.00 23.07 ? 248 ARG A CZ 1 -ATOM 1891 N NH1 . ARG A 1 230 ? -7.813 -17.809 1.539 1.00 24.74 ? 248 ARG A NH1 1 -ATOM 1892 N NH2 . ARG A 1 230 ? -9.739 -18.021 2.762 1.00 21.47 ? 248 ARG A NH2 1 -ATOM 1893 N N . SER A 1 231 ? -11.622 -11.904 -1.127 1.00 23.80 ? 249 SER A N 1 -ATOM 1894 C CA . SER A 1 231 ? -12.889 -11.801 -1.897 1.00 24.49 ? 249 SER A CA 1 -ATOM 1895 C C . SER A 1 231 ? -12.620 -11.072 -3.231 1.00 26.75 ? 249 SER A C 1 -ATOM 1896 O O . SER A 1 231 ? -13.297 -11.400 -4.218 1.00 25.91 ? 249 SER A O 1 -ATOM 1897 C CB . SER A 1 231 ? -14.001 -11.188 -1.077 1.00 21.66 ? 249 SER A CB 1 -ATOM 1898 O OG . SER A 1 231 ? -13.618 -9.937 -0.554 1.00 21.11 ? 249 SER A OG 1 -ATOM 1899 N N . LYS A 1 232 ? -11.610 -10.198 -3.299 1.00 27.74 ? 250 LYS A N 1 -ATOM 1900 C CA . LYS A 1 232 ? -11.190 -9.560 -4.578 1.00 32.14 ? 250 LYS A CA 1 -ATOM 1901 C C . LYS A 1 232 ? -10.498 -10.595 -5.489 1.00 33.49 ? 250 LYS A C 1 -ATOM 1902 O O . LYS A 1 232 ? -10.598 -10.431 -6.709 1.00 30.47 ? 250 LYS A O 1 -ATOM 1903 C CB . LYS A 1 232 ? -10.342 -8.307 -4.322 1.00 34.34 ? 250 LYS A CB 1 -ATOM 1904 C CG . LYS A 1 232 ? -11.173 -7.056 -4.028 1.00 37.09 ? 250 LYS A CG 1 -ATOM 1905 C CD . LYS A 1 232 ? -10.387 -5.749 -3.976 1.00 41.47 ? 250 LYS A CD 1 -ATOM 1906 C CE . LYS A 1 232 ? -11.201 -4.528 -3.573 1.00 42.59 ? 250 LYS A CE 1 -ATOM 1907 N NZ . LYS A 1 232 ? -12.655 -4.685 -3.824 1.00 42.57 ? 250 LYS A NZ 1 -ATOM 1908 N N . LYS A 1 233 ? -9.841 -11.621 -4.932 1.00 32.64 ? 251 LYS A N 1 -ATOM 1909 C CA . LYS A 1 233 ? -9.265 -12.758 -5.699 1.00 32.04 ? 251 LYS A CA 1 -ATOM 1910 C C . LYS A 1 233 ? -10.322 -13.818 -6.027 1.00 28.58 ? 251 LYS A C 1 -ATOM 1911 O O . LYS A 1 233 ? -9.921 -14.869 -6.543 1.00 31.73 ? 251 LYS A O 1 -ATOM 1912 C CB . LYS A 1 233 ? -8.180 -13.474 -4.890 1.00 36.78 ? 251 LYS A CB 1 -ATOM 1913 C CG . LYS A 1 233 ? -6.850 -12.754 -4.751 1.00 40.27 ? 251 LYS A CG 1 -ATOM 1914 C CD . LYS A 1 233 ? -5.911 -13.428 -3.760 1.00 42.58 ? 251 LYS A CD 1 -ATOM 1915 C CE . LYS A 1 233 ? -5.543 -14.834 -4.175 1.00 45.72 ? 251 LYS A CE 1 -ATOM 1916 N NZ . LYS A 1 233 ? -4.519 -15.415 -3.282 1.00 49.58 ? 251 LYS A NZ 1 -ATOM 1917 N N . GLY A 1 234 ? -11.598 -13.609 -5.692 1.00 26.43 ? 252 GLY A N 1 -ATOM 1918 C CA . GLY A 1 234 ? -12.675 -14.592 -5.917 1.00 24.96 ? 252 GLY A CA 1 -ATOM 1919 C C . GLY A 1 234 ? -12.689 -15.709 -4.874 1.00 24.89 ? 252 GLY A C 1 -ATOM 1920 O O . GLY A 1 234 ? -13.298 -16.762 -5.128 1.00 25.16 ? 252 GLY A O 1 -ATOM 1921 N N . ILE A 1 235 ? -12.044 -15.513 -3.727 1.00 23.29 ? 253 ILE A N 1 -ATOM 1922 C CA . ILE A 1 235 ? -12.065 -16.474 -2.588 1.00 22.72 ? 253 ILE A CA 1 -ATOM 1923 C C . ILE A 1 235 ? -12.955 -15.876 -1.506 1.00 21.93 ? 253 ILE A C 1 -ATOM 1924 O O . ILE A 1 235 ? -12.495 -14.964 -0.799 1.00 21.17 ? 253 ILE A O 1 -ATOM 1925 C CB . ILE A 1 235 ? -10.651 -16.783 -2.064 1.00 23.57 ? 253 ILE A CB 1 -ATOM 1926 C CG1 . ILE A 1 235 ? -9.716 -17.219 -3.197 1.00 24.12 ? 253 ILE A CG1 1 -ATOM 1927 C CG2 . ILE A 1 235 ? -10.713 -17.809 -0.942 1.00 22.17 ? 253 ILE A CG2 1 -ATOM 1928 C CD1 . ILE A 1 235 ? -8.278 -17.440 -2.767 1.00 23.64 ? 253 ILE A CD1 1 -ATOM 1929 N N . THR A 1 236 ? -14.194 -16.356 -1.422 1.00 21.68 ? 254 THR A N 1 -ATOM 1930 C CA . THR A 1 236 ? -15.212 -15.893 -0.449 1.00 20.86 ? 254 THR A CA 1 -ATOM 1931 C C . THR A 1 236 ? -16.245 -16.991 -0.273 1.00 20.71 ? 254 THR A C 1 -ATOM 1932 O O . THR A 1 236 ? -16.495 -17.756 -1.197 1.00 22.97 ? 254 THR A O 1 -ATOM 1933 C CB . THR A 1 236 ? -15.805 -14.562 -0.906 1.00 20.32 ? 254 THR A CB 1 -ATOM 1934 O OG1 . THR A 1 236 ? -16.618 -14.057 0.156 1.00 19.85 ? 254 THR A OG1 1 -ATOM 1935 C CG2 . THR A 1 236 ? -16.584 -14.697 -2.192 1.00 19.72 ? 254 THR A CG2 1 -ATOM 1936 N N . PRO A 1 237 ? -16.848 -17.160 0.922 1.00 21.36 ? 255 PRO A N 1 -ATOM 1937 C CA . PRO A 1 237 ? -17.808 -18.247 1.115 1.00 21.69 ? 255 PRO A CA 1 -ATOM 1938 C C . PRO A 1 237 ? -18.891 -18.220 0.027 1.00 22.26 ? 255 PRO A C 1 -ATOM 1939 O O . PRO A 1 237 ? -19.309 -17.138 -0.372 1.00 24.72 ? 255 PRO A O 1 -ATOM 1940 C CB . PRO A 1 237 ? -18.372 -18.007 2.522 1.00 19.55 ? 255 PRO A CB 1 -ATOM 1941 C CG . PRO A 1 237 ? -17.249 -17.281 3.213 1.00 20.36 ? 255 PRO A CG 1 -ATOM 1942 C CD . PRO A 1 237 ? -16.644 -16.375 2.149 1.00 20.51 ? 255 PRO A CD 1 -ATOM 1943 N N . THR A 1 238 ? -19.291 -19.403 -0.442 1.00 23.38 ? 256 THR A N 1 -ATOM 1944 C CA . THR A 1 238 ? -20.480 -19.603 -1.302 1.00 24.42 ? 256 THR A CA 1 -ATOM 1945 C C . THR A 1 238 ? -21.696 -19.702 -0.389 1.00 26.75 ? 256 THR A C 1 -ATOM 1946 O O . THR A 1 238 ? -21.499 -19.856 0.826 1.00 24.32 ? 256 THR A O 1 -ATOM 1947 C CB . THR A 1 238 ? -20.339 -20.855 -2.174 1.00 24.19 ? 256 THR A CB 1 -ATOM 1948 O OG1 . THR A 1 238 ? -20.339 -22.018 -1.337 1.00 26.33 ? 256 THR A OG1 1 -ATOM 1949 C CG2 . THR A 1 238 ? -19.091 -20.815 -3.027 1.00 23.08 ? 256 THR A CG2 1 -ATOM 1950 N N . ASP A 1 239 ? -22.894 -19.681 -0.975 1.00 31.69 ? 257 ASP A N 1 -ATOM 1951 C CA . ASP A 1 239 ? -24.185 -19.839 -0.258 1.00 33.74 ? 257 ASP A CA 1 -ATOM 1952 C C . ASP A 1 239 ? -24.235 -21.209 0.445 1.00 32.78 ? 257 ASP A C 1 -ATOM 1953 O O . ASP A 1 239 ? -24.691 -21.259 1.592 1.00 32.19 ? 257 ASP A O 1 -ATOM 1954 C CB . ASP A 1 239 ? -25.347 -19.597 -1.222 1.00 37.77 ? 257 ASP A CB 1 -ATOM 1955 C CG . ASP A 1 239 ? -25.448 -18.151 -1.687 1.00 43.30 ? 257 ASP A CG 1 -ATOM 1956 O OD1 . ASP A 1 239 ? -24.434 -17.429 -1.593 1.00 44.00 ? 257 ASP A OD1 1 -ATOM 1957 O OD2 . ASP A 1 239 ? -26.548 -17.744 -2.120 1.00 50.59 ? 257 ASP A OD2 1 -ATOM 1958 N N . ASP A 1 240 ? -23.799 -22.286 -0.209 1.00 31.32 ? 258 ASP A N 1 -ATOM 1959 C CA . ASP A 1 240 ? -23.928 -23.669 0.332 1.00 33.54 ? 258 ASP A CA 1 -ATOM 1960 C C . ASP A 1 240 ? -22.972 -23.841 1.526 1.00 30.68 ? 258 ASP A C 1 -ATOM 1961 O O . ASP A 1 240 ? -23.369 -24.499 2.518 1.00 28.97 ? 258 ASP A O 1 -ATOM 1962 C CB . ASP A 1 240 ? -23.697 -24.711 -0.767 1.00 36.54 ? 258 ASP A CB 1 -ATOM 1963 C CG . ASP A 1 240 ? -24.591 -24.532 -1.991 1.00 41.22 ? 258 ASP A CG 1 -ATOM 1964 O OD1 . ASP A 1 240 ? -25.768 -24.138 -1.822 1.00 42.52 ? 258 ASP A OD1 1 -ATOM 1965 O OD2 . ASP A 1 240 ? -24.106 -24.794 -3.117 1.00 44.84 ? 258 ASP A OD2 1 -ATOM 1966 N N . GLU A 1 241 ? -21.777 -23.247 1.430 1.00 28.33 ? 259 GLU A N 1 -ATOM 1967 C CA . GLU A 1 241 ? -20.743 -23.178 2.502 1.00 25.44 ? 259 GLU A CA 1 -ATOM 1968 C C . GLU A 1 241 ? -21.346 -22.467 3.714 1.00 23.13 ? 259 GLU A C 1 -ATOM 1969 O O . GLU A 1 241 ? -21.334 -23.052 4.810 1.00 21.14 ? 259 GLU A O 1 -ATOM 1970 C CB . GLU A 1 241 ? -19.471 -22.514 1.961 1.00 25.46 ? 259 GLU A CB 1 -ATOM 1971 C CG . GLU A 1 241 ? -18.713 -23.419 1.002 1.00 24.95 ? 259 GLU A CG 1 -ATOM 1972 C CD . GLU A 1 241 ? -17.636 -22.786 0.138 1.00 25.19 ? 259 GLU A CD 1 -ATOM 1973 O OE1 . GLU A 1 241 ? -17.443 -21.569 0.210 1.00 26.56 ? 259 GLU A OE1 1 -ATOM 1974 O OE2 . GLU A 1 241 ? -16.989 -23.521 -0.614 1.00 24.59 ? 259 GLU A OE2 1 -ATOM 1975 N N . LEU A 1 242 ? -21.960 -21.302 3.512 1.00 23.12 ? 260 LEU A N 1 -ATOM 1976 C CA . LEU A 1 242 ? -22.545 -20.520 4.633 1.00 23.72 ? 260 LEU A CA 1 -ATOM 1977 C C . LEU A 1 242 ? -23.644 -21.330 5.315 1.00 24.30 ? 260 LEU A C 1 -ATOM 1978 O O . LEU A 1 242 ? -23.852 -21.093 6.501 1.00 23.59 ? 260 LEU A O 1 -ATOM 1979 C CB . LEU A 1 242 ? -23.055 -19.159 4.147 1.00 24.56 ? 260 LEU A CB 1 -ATOM 1980 C CG . LEU A 1 242 ? -21.962 -18.124 3.843 1.00 25.18 ? 260 LEU A CG 1 -ATOM 1981 C CD1 . LEU A 1 242 ? -22.516 -16.919 3.086 1.00 24.92 ? 260 LEU A CD1 1 -ATOM 1982 C CD2 . LEU A 1 242 ? -21.282 -17.665 5.127 1.00 24.62 ? 260 LEU A CD2 1 -ATOM 1983 N N . LEU A 1 243 ? -24.275 -22.271 4.603 1.00 27.40 ? 261 LEU A N 1 -ATOM 1984 C CA . LEU A 1 243 ? -25.456 -23.048 5.082 1.00 27.79 ? 261 LEU A CA 1 -ATOM 1985 C C . LEU A 1 243 ? -25.035 -24.385 5.693 1.00 24.93 ? 261 LEU A C 1 -ATOM 1986 O O . LEU A 1 243 ? -25.847 -24.975 6.403 1.00 27.41 ? 261 LEU A O 1 -ATOM 1987 C CB . LEU A 1 243 ? -26.396 -23.286 3.898 1.00 29.87 ? 261 LEU A CB 1 -ATOM 1988 C CG . LEU A 1 243 ? -27.295 -22.111 3.518 1.00 31.06 ? 261 LEU A CG 1 -ATOM 1989 C CD1 . LEU A 1 243 ? -28.111 -22.460 2.278 1.00 33.02 ? 261 LEU A CD1 1 -ATOM 1990 C CD2 . LEU A 1 243 ? -28.209 -21.714 4.669 1.00 30.46 ? 261 LEU A CD2 1 -ATOM 1991 N N . ASP A 1 244 ? -23.832 -24.847 5.379 1.00 24.13 ? 262 ASP A N 1 -ATOM 1992 C CA . ASP A 1 244 ? -23.227 -26.125 5.842 1.00 23.98 ? 262 ASP A CA 1 -ATOM 1993 C C . ASP A 1 244 ? -22.893 -26.018 7.346 1.00 26.53 ? 262 ASP A C 1 -ATOM 1994 O O . ASP A 1 244 ? -21.854 -25.379 7.698 1.00 25.37 ? 262 ASP A O 1 -ATOM 1995 C CB . ASP A 1 244 ? -22.000 -26.415 4.977 1.00 23.77 ? 262 ASP A CB 1 -ATOM 1996 C CG . ASP A 1 244 ? -21.298 -27.713 5.318 1.00 24.39 ? 262 ASP A CG 1 -ATOM 1997 O OD1 . ASP A 1 244 ? -21.667 -28.304 6.349 1.00 25.85 ? 262 ASP A OD1 1 -ATOM 1998 O OD2 . ASP A 1 244 ? -20.387 -28.107 4.561 1.00 22.41 ? 262 ASP A OD2 1 -ATOM 1999 N N . GLU A 1 245 ? -23.737 -26.605 8.200 1.00 25.63 ? 263 GLU A N 1 -ATOM 2000 C CA . GLU A 1 245 ? -23.675 -26.500 9.686 1.00 25.77 ? 263 GLU A CA 1 -ATOM 2001 C C . GLU A 1 245 ? -22.405 -27.176 10.196 1.00 24.48 ? 263 GLU A C 1 -ATOM 2002 O O . GLU A 1 245 ? -22.058 -26.963 11.355 1.00 25.26 ? 263 GLU A O 1 -ATOM 2003 C CB . GLU A 1 245 ? -24.938 -27.093 10.319 1.00 26.96 ? 263 GLU A CB 1 -ATOM 2004 C CG . GLU A 1 245 ? -26.139 -26.167 10.209 1.00 29.21 ? 263 GLU A CG 1 -ATOM 2005 C CD . GLU A 1 245 ? -26.310 -25.129 11.318 1.00 33.78 ? 263 GLU A CD 1 -ATOM 2006 O OE1 . GLU A 1 245 ? -26.414 -23.920 11.001 1.00 35.82 ? 263 GLU A OE1 1 -ATOM 2007 O OE2 . GLU A 1 245 ? -26.383 -25.520 12.512 1.00 37.04 ? 263 GLU A OE2 1 -ATOM 2008 N N . THR A 1 246 ? -21.728 -27.929 9.333 1.00 24.13 ? 264 THR A N 1 -ATOM 2009 C CA . THR A 1 246 ? -20.447 -28.639 9.591 1.00 23.51 ? 264 THR A CA 1 -ATOM 2010 C C . THR A 1 246 ? -19.246 -27.674 9.618 1.00 21.56 ? 264 THR A C 1 -ATOM 2011 O O . THR A 1 246 ? -18.188 -28.058 10.175 1.00 24.09 ? 264 THR A O 1 -ATOM 2012 C CB . THR A 1 246 ? -20.299 -29.776 8.564 1.00 24.47 ? 264 THR A CB 1 -ATOM 2013 O OG1 . THR A 1 246 ? -19.738 -30.911 9.207 1.00 28.57 ? 264 THR A OG1 1 -ATOM 2014 C CG2 . THR A 1 246 ? -19.431 -29.482 7.365 1.00 24.01 ? 264 THR A CG2 1 -ATOM 2015 N N . ILE A 1 247 ? -19.334 -26.507 8.990 1.00 19.12 ? 265 ILE A N 1 -ATOM 2016 C CA . ILE A 1 247 ? -18.150 -25.626 8.761 1.00 18.70 ? 265 ILE A CA 1 -ATOM 2017 C C . ILE A 1 247 ? -18.470 -24.143 9.002 1.00 17.46 ? 265 ILE A C 1 -ATOM 2018 O O . ILE A 1 247 ? -17.528 -23.340 8.953 1.00 18.55 ? 265 ILE A O 1 -ATOM 2019 C CB . ILE A 1 247 ? -17.581 -25.819 7.336 1.00 18.88 ? 265 ILE A CB 1 -ATOM 2020 C CG1 . ILE A 1 247 ? -18.611 -25.464 6.257 1.00 18.81 ? 265 ILE A CG1 1 -ATOM 2021 C CG2 . ILE A 1 247 ? -16.978 -27.217 7.152 1.00 18.81 ? 265 ILE A CG2 1 -ATOM 2022 C CD1 . ILE A 1 247 ? -18.025 -25.296 4.871 1.00 18.78 ? 265 ILE A CD1 1 -ATOM 2023 N N . ASN A 1 248 ? -19.713 -23.759 9.262 1.00 16.34 ? 266 ASN A N 1 -ATOM 2024 C CA . ASN A 1 248 ? -20.125 -22.338 9.102 1.00 16.01 ? 266 ASN A CA 1 -ATOM 2025 C C . ASN A 1 248 ? -19.960 -21.549 10.419 1.00 14.39 ? 266 ASN A C 1 -ATOM 2026 O O . ASN A 1 248 ? -20.234 -20.332 10.387 1.00 14.68 ? 266 ASN A O 1 -ATOM 2027 C CB . ASN A 1 248 ? -21.529 -22.239 8.481 1.00 15.92 ? 266 ASN A CB 1 -ATOM 2028 C CG . ASN A 1 248 ? -22.651 -22.699 9.391 1.00 16.94 ? 266 ASN A CG 1 -ATOM 2029 O OD1 . ASN A 1 248 ? -22.446 -22.937 10.587 1.00 17.08 ? 266 ASN A OD1 1 -ATOM 2030 N ND2 . ASN A 1 248 ? -23.858 -22.788 8.834 1.00 18.18 ? 266 ASN A ND2 1 -ATOM 2031 N N . THR A 1 249 ? -19.461 -22.168 11.492 1.00 12.73 ? 267 THR A N 1 -ATOM 2032 C CA . THR A 1 249 ? -19.460 -21.579 12.863 1.00 12.43 ? 267 THR A CA 1 -ATOM 2033 C C . THR A 1 249 ? -18.071 -21.665 13.500 1.00 12.64 ? 267 THR A C 1 -ATOM 2034 O O . THR A 1 249 ? -17.397 -22.741 13.442 1.00 12.81 ? 267 THR A O 1 -ATOM 2035 C CB . THR A 1 249 ? -20.528 -22.242 13.742 1.00 12.41 ? 267 THR A CB 1 -ATOM 2036 O OG1 . THR A 1 249 ? -21.775 -22.035 13.086 1.00 13.00 ? 267 THR A OG1 1 -ATOM 2037 C CG2 . THR A 1 249 ? -20.634 -21.672 15.134 1.00 13.30 ? 267 THR A CG2 1 -ATOM 2038 N N . MET A 1 250 ? -17.651 -20.548 14.088 1.00 12.02 ? 268 MET A N 1 -ATOM 2039 C CA . MET A 1 250 ? -16.460 -20.453 14.959 1.00 11.12 ? 268 MET A CA 1 -ATOM 2040 C C . MET A 1 250 ? -16.946 -20.465 16.426 1.00 11.14 ? 268 MET A C 1 -ATOM 2041 O O . MET A 1 250 ? -17.845 -19.667 16.788 1.00 10.51 ? 268 MET A O 1 -ATOM 2042 C CB . MET A 1 250 ? -15.670 -19.200 14.574 1.00 10.73 ? 268 MET A CB 1 -ATOM 2043 C CG . MET A 1 250 ? -14.766 -18.608 15.624 1.00 10.84 ? 268 MET A CG 1 -ATOM 2044 S SD . MET A 1 250 ? -14.270 -16.935 15.090 1.00 11.33 ? 268 MET A SD 1 -ATOM 2045 C CE . MET A 1 250 ? -13.955 -16.180 16.687 1.00 11.04 ? 268 MET A CE 1 -ATOM 2046 N N . TYR A 1 251 ? -16.415 -21.403 17.213 1.00 11.00 ? 269 TYR A N 1 -ATOM 2047 C CA . TYR A 1 251 ? -16.830 -21.695 18.610 1.00 11.40 ? 269 TYR A CA 1 -ATOM 2048 C C . TYR A 1 251 ? -15.725 -21.211 19.545 1.00 11.00 ? 269 TYR A C 1 -ATOM 2049 O O . TYR A 1 251 ? -14.543 -21.574 19.358 1.00 9.81 ? 269 TYR A O 1 -ATOM 2050 C CB . TYR A 1 251 ? -17.061 -23.200 18.818 1.00 12.08 ? 269 TYR A CB 1 -ATOM 2051 C CG . TYR A 1 251 ? -18.066 -23.823 17.882 1.00 12.81 ? 269 TYR A CG 1 -ATOM 2052 C CD1 . TYR A 1 251 ? -17.707 -24.221 16.604 1.00 13.29 ? 269 TYR A CD1 1 -ATOM 2053 C CD2 . TYR A 1 251 ? -19.385 -23.978 18.261 1.00 13.43 ? 269 TYR A CD2 1 -ATOM 2054 C CE1 . TYR A 1 251 ? -18.628 -24.774 15.733 1.00 13.55 ? 269 TYR A CE1 1 -ATOM 2055 C CE2 . TYR A 1 251 ? -20.310 -24.580 17.426 1.00 14.08 ? 269 TYR A CE2 1 -ATOM 2056 C CZ . TYR A 1 251 ? -19.932 -24.958 16.152 1.00 14.42 ? 269 TYR A CZ 1 -ATOM 2057 O OH . TYR A 1 251 ? -20.867 -25.492 15.309 1.00 16.43 ? 269 TYR A OH 1 -ATOM 2058 N N . VAL A 1 252 ? -16.120 -20.432 20.542 1.00 10.94 ? 270 VAL A N 1 -ATOM 2059 C CA . VAL A 1 252 ? -15.212 -19.923 21.602 1.00 10.95 ? 270 VAL A CA 1 -ATOM 2060 C C . VAL A 1 252 ? -15.667 -20.476 22.948 1.00 10.93 ? 270 VAL A C 1 -ATOM 2061 O O . VAL A 1 252 ? -16.656 -19.976 23.479 1.00 11.90 ? 270 VAL A O 1 -ATOM 2062 C CB . VAL A 1 252 ? -15.223 -18.392 21.619 1.00 10.34 ? 270 VAL A CB 1 -ATOM 2063 C CG1 . VAL A 1 252 ? -14.418 -17.864 22.798 1.00 10.19 ? 270 VAL A CG1 1 -ATOM 2064 C CG2 . VAL A 1 252 ? -14.760 -17.851 20.280 1.00 10.15 ? 270 VAL A CG2 1 -ATOM 2065 N N . ASP A 1 253 ? -14.921 -21.416 23.499 1.00 10.85 ? 271 ASP A N 1 -ATOM 2066 C CA . ASP A 1 253 ? -15.306 -22.096 24.756 1.00 11.24 ? 271 ASP A CA 1 -ATOM 2067 C C . ASP A 1 253 ? -15.061 -21.118 25.893 1.00 10.75 ? 271 ASP A C 1 -ATOM 2068 O O . ASP A 1 253 ? -15.902 -21.007 26.774 1.00 11.89 ? 271 ASP A O 1 -ATOM 2069 C CB . ASP A 1 253 ? -14.508 -23.383 24.944 1.00 11.68 ? 271 ASP A CB 1 -ATOM 2070 C CG . ASP A 1 253 ? -14.932 -24.152 26.179 1.00 12.37 ? 271 ASP A CG 1 -ATOM 2071 O OD1 . ASP A 1 253 ? -15.965 -23.779 26.786 1.00 13.87 ? 271 ASP A OD1 1 -ATOM 2072 O OD2 . ASP A 1 253 ? -14.246 -25.116 26.513 1.00 13.02 ? 271 ASP A OD2 1 -ATOM 2073 N N . TRP A 1 254 ? -13.926 -20.430 25.849 1.00 10.41 ? 272 TRP A N 1 -ATOM 2074 C CA . TRP A 1 254 ? -13.578 -19.410 26.858 1.00 10.09 ? 272 TRP A CA 1 -ATOM 2075 C C . TRP A 1 254 ? -12.560 -18.432 26.291 1.00 10.19 ? 272 TRP A C 1 -ATOM 2076 O O . TRP A 1 254 ? -11.921 -18.752 25.246 1.00 11.21 ? 272 TRP A O 1 -ATOM 2077 C CB . TRP A 1 254 ? -13.122 -20.067 28.171 1.00 10.00 ? 272 TRP A CB 1 -ATOM 2078 C CG . TRP A 1 254 ? -12.039 -21.105 28.153 1.00 9.35 ? 272 TRP A CG 1 -ATOM 2079 C CD1 . TRP A 1 254 ? -12.202 -22.431 28.425 1.00 9.46 ? 272 TRP A CD1 1 -ATOM 2080 C CD2 . TRP A 1 254 ? -10.621 -20.904 27.997 1.00 9.25 ? 272 TRP A CD2 1 -ATOM 2081 N NE1 . TRP A 1 254 ? -10.993 -23.068 28.463 1.00 9.52 ? 272 TRP A NE1 1 -ATOM 2082 C CE2 . TRP A 1 254 ? -10.000 -22.160 28.195 1.00 9.30 ? 272 TRP A CE2 1 -ATOM 2083 C CE3 . TRP A 1 254 ? -9.802 -19.797 27.726 1.00 9.45 ? 272 TRP A CE3 1 -ATOM 2084 C CZ2 . TRP A 1 254 ? -8.619 -22.341 28.086 1.00 8.96 ? 272 TRP A CZ2 1 -ATOM 2085 C CZ3 . TRP A 1 254 ? -8.433 -19.972 27.636 1.00 9.11 ? 272 TRP A CZ3 1 -ATOM 2086 C CH2 . TRP A 1 254 ? -7.850 -21.231 27.821 1.00 8.81 ? 272 TRP A CH2 1 -ATOM 2087 N N . VAL A 1 255 ? -12.483 -17.261 26.915 1.00 10.18 ? 273 VAL A N 1 -ATOM 2088 C CA . VAL A 1 255 ? -11.355 -16.305 26.758 1.00 10.17 ? 273 VAL A CA 1 -ATOM 2089 C C . VAL A 1 255 ? -10.859 -15.886 28.142 1.00 10.43 ? 273 VAL A C 1 -ATOM 2090 O O . VAL A 1 255 ? -11.668 -15.801 29.086 1.00 10.90 ? 273 VAL A O 1 -ATOM 2091 C CB . VAL A 1 255 ? -11.760 -15.097 25.911 1.00 9.89 ? 273 VAL A CB 1 -ATOM 2092 C CG1 . VAL A 1 255 ? -12.711 -14.179 26.649 1.00 9.97 ? 273 VAL A CG1 1 -ATOM 2093 C CG2 . VAL A 1 255 ? -10.527 -14.353 25.428 1.00 10.38 ? 273 VAL A CG2 1 -ATOM 2094 N N . ARG A 1 256 ? -9.570 -15.611 28.260 1.00 11.07 ? 274 ARG A N 1 -ATOM 2095 C CA . ARG A 1 256 ? -9.003 -15.175 29.555 1.00 11.99 ? 274 ARG A CA 1 -ATOM 2096 C C . ARG A 1 256 ? -7.922 -14.145 29.311 1.00 12.35 ? 274 ARG A C 1 -ATOM 2097 O O . ARG A 1 256 ? -7.308 -14.128 28.202 1.00 11.90 ? 274 ARG A O 1 -ATOM 2098 C CB . ARG A 1 256 ? -8.507 -16.361 30.382 1.00 12.15 ? 274 ARG A CB 1 -ATOM 2099 C CG . ARG A 1 256 ? -7.215 -16.993 29.895 1.00 12.19 ? 274 ARG A CG 1 -ATOM 2100 C CD . ARG A 1 256 ? -7.127 -18.376 30.510 1.00 12.28 ? 274 ARG A CD 1 -ATOM 2101 N NE . ARG A 1 256 ? -5.996 -19.186 30.109 1.00 11.53 ? 274 ARG A NE 1 -ATOM 2102 C CZ . ARG A 1 256 ? -5.385 -20.055 30.897 1.00 12.21 ? 274 ARG A CZ 1 -ATOM 2103 N NH1 . ARG A 1 256 ? -5.740 -20.199 32.179 1.00 13.20 ? 274 ARG A NH1 1 -ATOM 2104 N NH2 . ARG A 1 256 ? -4.383 -20.754 30.410 1.00 11.80 ? 274 ARG A NH2 1 -ATOM 2105 N N . VAL A 1 257 ? -7.807 -13.272 30.294 1.00 13.12 ? 275 VAL A N 1 -ATOM 2106 C CA . VAL A 1 257 ? -6.762 -12.226 30.388 1.00 14.66 ? 275 VAL A CA 1 -ATOM 2107 C C . VAL A 1 257 ? -6.246 -12.209 31.827 1.00 16.05 ? 275 VAL A C 1 -ATOM 2108 O O . VAL A 1 257 ? -7.054 -12.018 32.754 1.00 16.15 ? 275 VAL A O 1 -ATOM 2109 C CB . VAL A 1 257 ? -7.277 -10.847 29.962 1.00 14.49 ? 275 VAL A CB 1 -ATOM 2110 C CG1 . VAL A 1 257 ? -6.208 -9.797 30.212 1.00 14.71 ? 275 VAL A CG1 1 -ATOM 2111 C CG2 . VAL A 1 257 ? -7.714 -10.837 28.508 1.00 14.37 ? 275 VAL A CG2 1 -ATOM 2112 N N . TYR A 1 258 ? -4.934 -12.381 31.997 1.00 17.93 ? 276 TYR A N 1 -ATOM 2113 C CA . TYR A 1 258 ? -4.264 -12.456 33.320 1.00 17.94 ? 276 TYR A CA 1 -ATOM 2114 C C . TYR A 1 258 ? -3.328 -11.264 33.419 1.00 17.28 ? 276 TYR A C 1 -ATOM 2115 O O . TYR A 1 258 ? -2.875 -10.776 32.360 1.00 15.73 ? 276 TYR A O 1 -ATOM 2116 C CB . TYR A 1 258 ? -3.549 -13.799 33.463 1.00 19.15 ? 276 TYR A CB 1 -ATOM 2117 C CG . TYR A 1 258 ? -4.448 -14.953 33.820 1.00 21.22 ? 276 TYR A CG 1 -ATOM 2118 C CD1 . TYR A 1 258 ? -5.460 -15.367 32.969 1.00 22.94 ? 276 TYR A CD1 1 -ATOM 2119 C CD2 . TYR A 1 258 ? -4.273 -15.660 34.999 1.00 23.71 ? 276 TYR A CD2 1 -ATOM 2120 C CE1 . TYR A 1 258 ? -6.296 -16.424 33.292 1.00 22.59 ? 276 TYR A CE1 1 -ATOM 2121 C CE2 . TYR A 1 258 ? -5.083 -16.738 35.325 1.00 24.05 ? 276 TYR A CE2 1 -ATOM 2122 C CZ . TYR A 1 258 ? -6.102 -17.113 34.470 1.00 23.21 ? 276 TYR A CZ 1 -ATOM 2123 O OH . TYR A 1 258 ? -6.918 -18.152 34.782 1.00 23.70 ? 276 TYR A OH 1 -ATOM 2124 N N . LYS A 1 259 ? -3.133 -10.797 34.646 1.00 17.07 ? 277 LYS A N 1 -ATOM 2125 C CA . LYS A 1 259 ? -2.285 -9.648 35.025 1.00 18.73 ? 277 LYS A CA 1 -ATOM 2126 C C . LYS A 1 259 ? -1.321 -10.113 36.107 1.00 21.16 ? 277 LYS A C 1 -ATOM 2127 O O . LYS A 1 259 ? -1.654 -10.985 36.894 1.00 19.74 ? 277 LYS A O 1 -ATOM 2128 C CB . LYS A 1 259 ? -3.171 -8.530 35.580 1.00 19.03 ? 277 LYS A CB 1 -ATOM 2129 C CG . LYS A 1 259 ? -4.224 -7.976 34.625 1.00 18.70 ? 277 LYS A CG 1 -ATOM 2130 C CD . LYS A 1 259 ? -3.641 -7.131 33.489 1.00 19.18 ? 277 LYS A CD 1 -ATOM 2131 C CE . LYS A 1 259 ? -3.091 -5.784 33.930 1.00 19.76 ? 277 LYS A CE 1 -ATOM 2132 N NZ . LYS A 1 259 ? -2.192 -5.182 32.907 1.00 19.98 ? 277 LYS A NZ 1 -ATOM 2133 N N . PRO A 1 260 ? -0.113 -9.541 36.237 1.00 26.74 ? 278 PRO A N 1 -ATOM 2134 C CA . PRO A 1 260 ? 0.738 -9.861 37.385 1.00 31.16 ? 278 PRO A CA 1 -ATOM 2135 C C . PRO A 1 260 ? 0.066 -9.462 38.713 1.00 34.70 ? 278 PRO A C 1 -ATOM 2136 O O . PRO A 1 260 ? -0.747 -8.554 38.701 1.00 35.31 ? 278 PRO A O 1 -ATOM 2137 C CB . PRO A 1 260 ? 2.040 -9.089 37.138 1.00 31.57 ? 278 PRO A CB 1 -ATOM 2138 C CG . PRO A 1 260 ? 1.690 -8.044 36.082 1.00 30.33 ? 278 PRO A CG 1 -ATOM 2139 C CD . PRO A 1 260 ? 0.496 -8.577 35.315 1.00 29.34 ? 278 PRO A CD 1 -ATOM 2140 N N . LYS A 1 261 ? 0.399 -10.171 39.802 1.00 40.11 ? 279 LYS A N 1 -ATOM 2141 C CA . LYS A 1 261 ? -0.169 -9.988 41.173 1.00 43.86 ? 279 LYS A CA 1 -ATOM 2142 C C . LYS A 1 261 ? 0.687 -9.011 41.991 1.00 41.94 ? 279 LYS A C 1 -ATOM 2143 O O . LYS A 1 261 ? 1.044 -7.920 41.556 1.00 39.32 ? 279 LYS A O 1 -ATOM 2144 C CB . LYS A 1 261 ? -0.260 -11.336 41.902 1.00 46.47 ? 279 LYS A CB 1 -ATOM 2145 C CG . LYS A 1 261 ? -1.583 -12.074 41.713 1.00 49.13 ? 279 LYS A CG 1 -ATOM 2146 C CD . LYS A 1 261 ? -1.611 -13.468 42.315 1.00 51.03 ? 279 LYS A CD 1 -ATOM 2147 C CE . LYS A 1 261 ? -2.923 -13.799 42.993 1.00 52.86 ? 279 LYS A CE 1 -ATOM 2148 N NZ . LYS A 1 261 ? -3.209 -12.856 44.100 1.00 54.19 ? 279 LYS A NZ 1 -HETATM 2149 CA CA . CA B 2 . ? -17.362 -22.385 28.047 1.00 15.20 ? 301 CA A CA 1 -HETATM 2150 N N1 . 7ZTVU C 3 . ? -7.743 -6.355 8.243 1.00 18.72 ? 302 7ZTVU A N1 1 -HETATM 2151 C C2 . 7ZTVU C 3 . ? -8.462 -5.534 9.265 1.00 16.68 ? 302 7ZTVU A C2 1 -HETATM 2152 C C3 . 7ZTVU C 3 . ? -8.092 -5.865 10.711 1.00 17.35 ? 302 7ZTVU A C3 1 -HETATM 2153 N N4 . 7ZTVU C 3 . ? -7.975 -7.334 10.767 1.00 17.04 ? 302 7ZTVU A N4 1 -HETATM 2154 C C5 . 7ZTVU C 3 . ? -6.781 -7.689 10.027 1.00 17.11 ? 302 7ZTVU A C5 1 -HETATM 2155 C C6 . 7ZTVU C 3 . ? -7.363 -7.730 8.633 1.00 16.97 ? 302 7ZTVU A C6 1 -HETATM 2156 C C7 . 7ZTVU C 3 . ? -8.071 -7.951 12.064 1.00 16.77 ? 302 7ZTVU A C7 1 -HETATM 2157 C C8 . 7ZTVU C 3 . ? -8.490 -9.440 12.025 1.00 16.60 ? 302 7ZTVU A C8 1 -HETATM 2158 O O8 . 7ZTVU C 3 . ? -8.391 -10.140 10.781 1.00 14.14 ? 302 7ZTVU A O8 1 -HETATM 2159 C C9 . 7ZTVU C 3 . ? -8.438 -6.311 6.935 1.00 20.13 ? 302 7ZTVU A C9 1 -HETATM 2160 C C10 . 7ZTVU C 3 . ? -7.646 -6.965 5.796 1.00 22.62 ? 302 7ZTVU A C10 1 -HETATM 2161 S S . 7ZTVU C 3 . ? -8.372 -6.708 4.279 1.00 24.90 ? 302 7ZTVU A S 1 -HETATM 2162 O O1S . 7ZTVU C 3 . ? -7.579 -7.371 3.224 1.00 25.47 ? 302 7ZTVU A O1S 1 -HETATM 2163 O O2S . 7ZTVU C 3 . ? -8.533 -5.211 4.078 1.00 25.01 ? 302 7ZTVU A O2S 1 -HETATM 2164 O O3S . 7ZTVU C 3 . ? -9.691 -7.326 4.282 1.00 26.42 ? 302 7ZTVU A O3S 1 -HETATM 2165 N N1 . 7ZTVU D 3 . ? -11.233 1.732 10.446 1.00 74.61 ? 303 7ZTVU A N1 1 -HETATM 2166 C C2 . 7ZTVU D 3 . ? -11.682 2.495 9.264 1.00 77.03 ? 303 7ZTVU A C2 1 -HETATM 2167 C C3 . 7ZTVU D 3 . ? -11.907 3.979 9.617 1.00 76.82 ? 303 7ZTVU A C3 1 -HETATM 2168 N N4 . 7ZTVU D 3 . ? -12.335 4.282 11.022 1.00 73.77 ? 303 7ZTVU A N4 1 -HETATM 2169 C C5 . 7ZTVU D 3 . ? -12.654 3.123 11.908 1.00 69.90 ? 303 7ZTVU A C5 1 -HETATM 2170 C C6 . 7ZTVU D 3 . ? -12.333 1.719 11.409 1.00 69.07 ? 303 7ZTVU A C6 1 -HETATM 2171 C C7 . 7ZTVU D 3 . ? -11.415 5.232 11.725 1.00 71.46 ? 303 7ZTVU A C7 1 -HETATM 2172 C C8 . 7ZTVU D 3 . ? -12.126 5.976 12.871 1.00 70.74 ? 303 7ZTVU A C8 1 -HETATM 2173 O O8 . 7ZTVU D 3 . ? -11.360 5.921 14.096 1.00 61.89 ? 303 7ZTVU A O8 1 -HETATM 2174 C C9 . 7ZTVU D 3 . ? -10.756 0.357 10.142 1.00 74.40 ? 303 7ZTVU A C9 1 -HETATM 2175 C C10 . 7ZTVU D 3 . ? -10.121 -0.289 11.396 1.00 75.92 ? 303 7ZTVU A C10 1 -HETATM 2176 S S . 7ZTVU D 3 . ? -8.757 -1.214 11.091 1.00 77.53 ? 303 7ZTVU A S 1 -HETATM 2177 O O1S . 7ZTVU D 3 . ? -7.735 -0.305 10.525 1.00 74.01 ? 303 7ZTVU A O1S 1 -HETATM 2178 O O2S . 7ZTVU D 3 . ? -9.042 -2.313 10.141 1.00 83.78 ? 303 7ZTVU A O2S 1 -HETATM 2179 O O3S . 7ZTVU D 3 . ? -8.264 -1.864 12.321 1.00 70.44 ? 303 7ZTVU A O3S 1 -HETATM 2180 O O . HOH E 4 . ? 10.567 -6.539 28.064 1.00 30.11 ? 401 HOH A O 1 -HETATM 2181 O O . HOH E 4 . ? 2.856 -8.848 40.692 1.00 32.14 ? 402 HOH A O 1 -HETATM 2182 O O . HOH E 4 . ? -10.577 -29.762 22.833 1.00 22.07 ? 403 HOH A O 1 -HETATM 2183 O O . HOH E 4 . ? 14.705 -5.437 13.988 1.00 28.06 ? 404 HOH A O 1 -HETATM 2184 O O . HOH E 4 . ? -19.700 -1.776 13.579 1.00 15.14 ? 405 HOH A O 1 -HETATM 2185 O O . HOH E 4 . ? -15.860 -32.905 31.937 1.00 38.62 ? 406 HOH A O 1 -HETATM 2186 O O . HOH E 4 . ? -1.813 -27.252 12.848 1.00 20.04 ? 407 HOH A O 1 -HETATM 2187 O O . HOH E 4 . ? -2.274 6.165 18.441 1.00 21.21 ? 408 HOH A O 1 -HETATM 2188 O O . HOH E 4 . ? -4.803 -10.557 8.245 1.00 21.78 ? 409 HOH A O 1 -HETATM 2189 O O . HOH E 4 . ? -7.695 -3.281 5.376 1.00 28.82 ? 410 HOH A O 1 -HETATM 2190 O O . HOH E 4 . ? -13.161 -24.939 38.795 1.00 31.61 ? 411 HOH A O 1 -HETATM 2191 O O . HOH E 4 . ? 10.242 5.481 15.461 1.00 12.56 ? 412 HOH A O 1 -HETATM 2192 O O . HOH E 4 . ? -10.344 -33.000 17.892 1.00 43.69 ? 413 HOH A O 1 -HETATM 2193 O O . HOH E 4 . ? -12.639 2.409 18.161 1.00 14.86 ? 414 HOH A O 1 -HETATM 2194 O O . HOH E 4 . ? -7.321 2.537 23.372 1.00 6.92 ? 415 HOH A O 1 -HETATM 2195 O O . HOH E 4 . ? -12.139 -26.893 34.181 1.00 23.77 ? 416 HOH A O 1 -HETATM 2196 O O . HOH E 4 . ? 9.205 -17.513 14.306 1.00 18.92 ? 417 HOH A O 1 -HETATM 2197 O O . HOH E 4 . ? 1.498 -27.284 22.911 1.00 38.45 ? 418 HOH A O 1 -HETATM 2198 O O . HOH E 4 . ? -13.918 -7.518 -1.243 1.00 20.70 ? 419 HOH A O 1 -HETATM 2199 O O . HOH E 4 . ? -27.833 -8.115 12.662 1.00 21.22 ? 420 HOH A O 1 -HETATM 2200 O O . HOH E 4 . ? 7.933 -21.301 16.587 1.00 19.39 ? 421 HOH A O 1 -HETATM 2201 O O . HOH E 4 . ? 13.879 0.171 16.333 1.00 29.12 ? 422 HOH A O 1 -HETATM 2202 O O . HOH E 4 . ? -0.490 -4.617 6.135 1.00 35.17 ? 423 HOH A O 1 -HETATM 2203 O O . HOH E 4 . ? 6.358 -15.193 27.486 1.00 16.88 ? 424 HOH A O 1 -HETATM 2204 O O . HOH E 4 . ? -7.432 -32.292 12.216 1.00 25.07 ? 425 HOH A O 1 -HETATM 2205 O O . HOH E 4 . ? -15.244 -2.156 22.410 1.00 17.02 ? 426 HOH A O 1 -HETATM 2206 O O . HOH E 4 . ? -22.157 -24.166 20.912 1.00 11.24 ? 427 HOH A O 1 -HETATM 2207 O O . HOH E 4 . ? -27.570 -17.910 0.233 1.00 41.99 ? 428 HOH A O 1 -HETATM 2208 O O . HOH E 4 . ? 6.159 3.564 25.277 1.00 23.41 ? 429 HOH A O 1 -HETATM 2209 O O . HOH E 4 . ? -18.357 -3.559 5.351 1.00 33.11 ? 430 HOH A O 1 -HETATM 2210 O O . HOH E 4 . ? -15.541 -22.536 29.754 1.00 11.98 ? 431 HOH A O 1 -HETATM 2211 O O . HOH E 4 . ? -18.814 -28.239 16.363 1.00 23.90 ? 432 HOH A O 1 -HETATM 2212 O O . HOH E 4 . ? -7.606 -29.767 15.478 1.00 12.85 ? 433 HOH A O 1 -HETATM 2213 O O . HOH E 4 . ? -23.641 -26.512 -4.987 1.00 31.97 ? 434 HOH A O 1 -HETATM 2214 O O . HOH E 4 . ? -12.276 -19.549 9.577 1.00 11.97 ? 435 HOH A O 1 -HETATM 2215 O O . HOH E 4 . ? -15.776 -26.574 28.003 1.00 20.50 ? 436 HOH A O 1 -HETATM 2216 O O . HOH E 4 . ? 9.028 -6.412 13.977 1.00 15.36 ? 437 HOH A O 1 -HETATM 2217 O O . HOH E 4 . ? -19.507 -27.601 29.386 1.00 34.44 ? 438 HOH A O 1 -HETATM 2218 O O . HOH E 4 . ? -0.627 6.435 13.437 1.00 11.83 ? 439 HOH A O 1 -HETATM 2219 O O . HOH E 4 . ? -25.949 -19.047 2.174 1.00 22.77 ? 440 HOH A O 1 -HETATM 2220 O O . HOH E 4 . ? -26.200 -4.945 21.972 1.00 11.05 ? 441 HOH A O 1 -HETATM 2221 O O . HOH E 4 . ? -13.099 -20.176 34.971 1.00 11.92 ? 442 HOH A O 1 -HETATM 2222 O O . HOH E 4 . ? -17.641 -24.986 12.112 1.00 15.46 ? 443 HOH A O 1 -HETATM 2223 O O . HOH E 4 . ? -19.332 -14.555 0.120 1.00 25.25 ? 444 HOH A O 1 -HETATM 2224 O O . HOH E 4 . ? 11.327 -13.914 16.582 1.00 13.34 ? 445 HOH A O 1 -HETATM 2225 O O . HOH E 4 . ? -14.868 -26.226 12.738 1.00 18.12 ? 446 HOH A O 1 -HETATM 2226 O O . HOH E 4 . ? 4.825 -23.839 27.877 1.00 23.90 ? 447 HOH A O 1 -HETATM 2227 O O . HOH E 4 . ? -23.200 -22.328 -3.356 1.00 25.41 ? 448 HOH A O 1 -HETATM 2228 O O . HOH E 4 . ? 7.094 -23.666 25.167 1.00 18.38 ? 449 HOH A O 1 -HETATM 2229 O O . HOH E 4 . ? -23.015 -20.815 26.450 1.00 18.49 ? 450 HOH A O 1 -HETATM 2230 O O . HOH E 4 . ? -3.235 -9.129 9.940 1.00 13.90 ? 451 HOH A O 1 -HETATM 2231 O O . HOH E 4 . ? -7.207 7.599 14.908 1.00 29.17 ? 452 HOH A O 1 -HETATM 2232 O O . HOH E 4 . ? -14.784 -5.637 29.469 1.00 10.95 ? 453 HOH A O 1 -HETATM 2233 O O . HOH E 4 . ? 5.611 -18.310 39.901 1.00 30.04 ? 454 HOH A O 1 -HETATM 2234 O O . HOH E 4 . ? 11.962 -10.968 19.603 1.00 23.41 ? 455 HOH A O 1 -HETATM 2235 O O . HOH E 4 . ? -4.596 -26.253 24.366 1.00 5.17 ? 456 HOH A O 1 -HETATM 2236 O O . HOH E 4 . ? -2.233 -12.840 12.067 1.00 12.12 ? 457 HOH A O 1 -HETATM 2237 O O . HOH E 4 . ? -15.937 0.296 22.115 1.00 19.24 ? 458 HOH A O 1 -HETATM 2238 O O . HOH E 4 . ? -1.037 -2.961 33.835 1.00 22.48 ? 459 HOH A O 1 -HETATM 2239 O O . HOH E 4 . ? -22.081 -10.098 16.907 1.00 9.41 ? 460 HOH A O 1 -HETATM 2240 O O . HOH E 4 . ? -11.002 -33.232 9.102 1.00 29.81 ? 461 HOH A O 1 -HETATM 2241 O O . HOH E 4 . ? -13.162 -14.593 1.895 1.00 13.05 ? 462 HOH A O 1 -HETATM 2242 O O . HOH E 4 . ? -0.696 -23.136 29.168 1.00 25.20 ? 463 HOH A O 1 -HETATM 2243 O O . HOH E 4 . ? -31.341 -12.428 15.472 1.00 17.34 ? 464 HOH A O 1 -HETATM 2244 O O . HOH E 4 . ? 0.972 5.177 20.732 1.00 14.08 ? 465 HOH A O 1 -HETATM 2245 O O . HOH E 4 . ? -25.790 -19.292 7.035 1.00 30.76 ? 466 HOH A O 1 -HETATM 2246 O O . HOH E 4 . ? -22.803 -19.646 10.877 1.00 14.53 ? 467 HOH A O 1 -HETATM 2247 O O . HOH E 4 . ? -16.174 -18.051 9.756 1.00 12.91 ? 468 HOH A O 1 -HETATM 2248 O O . HOH E 4 . ? -1.749 -21.015 24.149 1.00 9.80 ? 469 HOH A O 1 -HETATM 2249 O O . HOH E 4 . ? -3.235 -18.525 9.884 1.00 5.88 ? 470 HOH A O 1 -HETATM 2250 O O . HOH E 4 . ? -29.365 -16.748 30.595 1.00 35.15 ? 471 HOH A O 1 -HETATM 2251 O O . HOH E 4 . ? -15.170 -14.716 34.072 1.00 33.01 ? 472 HOH A O 1 -HETATM 2252 O O . HOH E 4 . ? -26.392 -22.114 16.599 1.00 24.66 ? 473 HOH A O 1 -HETATM 2253 O O . HOH E 4 . ? 13.320 -18.090 31.751 1.00 17.98 ? 474 HOH A O 1 -HETATM 2254 O O . HOH E 4 . ? -2.792 -16.045 6.384 1.00 18.63 ? 475 HOH A O 1 -HETATM 2255 O O . HOH E 4 . ? 2.262 -9.994 7.041 1.00 30.93 ? 476 HOH A O 1 -HETATM 2256 O O . HOH E 4 . ? -18.721 -18.247 11.314 1.00 5.15 ? 477 HOH A O 1 -HETATM 2257 O O . HOH E 4 . ? -17.633 5.099 14.518 1.00 27.35 ? 478 HOH A O 1 -HETATM 2258 O O . HOH E 4 . ? 2.299 -6.715 9.297 1.00 9.89 ? 479 HOH A O 1 -HETATM 2259 O O . HOH E 4 . ? -20.062 -25.462 12.500 1.00 22.30 ? 480 HOH A O 1 -HETATM 2260 O O . HOH E 4 . ? -18.567 -14.226 33.156 1.00 32.82 ? 481 HOH A O 1 -HETATM 2261 O O . HOH E 4 . ? -17.544 -25.846 24.930 1.00 23.78 ? 482 HOH A O 1 -HETATM 2262 O O . HOH E 4 . ? -27.183 -23.206 25.841 1.00 26.74 ? 483 HOH A O 1 -HETATM 2263 O O . HOH E 4 . ? -9.115 -23.847 16.316 1.00 7.55 ? 484 HOH A O 1 -HETATM 2264 O O . HOH E 4 . ? -19.176 -27.446 22.978 1.00 26.68 ? 485 HOH A O 1 -HETATM 2265 O O . HOH E 4 . ? -17.997 -25.086 31.202 1.00 25.96 ? 486 HOH A O 1 -HETATM 2266 O O . HOH E 4 . ? -9.175 -28.559 32.184 1.00 29.07 ? 487 HOH A O 1 -HETATM 2267 O O . HOH E 4 . ? 3.361 7.880 17.954 1.00 19.67 ? 488 HOH A O 1 -HETATM 2268 O O . HOH E 4 . ? -17.836 -24.826 28.567 1.00 10.34 ? 489 HOH A O 1 -HETATM 2269 O O . HOH E 4 . ? 9.834 -10.905 22.774 1.00 26.73 ? 490 HOH A O 1 -HETATM 2270 O O . HOH E 4 . ? -7.382 -8.792 38.828 1.00 29.74 ? 491 HOH A O 1 -HETATM 2271 O O . HOH E 4 . ? 12.294 -2.088 18.997 1.00 16.26 ? 492 HOH A O 1 -HETATM 2272 O O . HOH E 4 . ? 4.264 -31.552 14.593 1.00 24.31 ? 493 HOH A O 1 -HETATM 2273 O O . HOH E 4 . ? -13.725 -19.179 -3.767 1.00 36.12 ? 494 HOH A O 1 -HETATM 2274 O O . HOH E 4 . ? -6.920 -5.084 31.421 1.00 33.53 ? 495 HOH A O 1 -HETATM 2275 O O . HOH E 4 . ? -19.915 -17.664 31.590 1.00 15.87 ? 496 HOH A O 1 -HETATM 2276 O O . HOH E 4 . ? -12.276 1.006 28.060 1.00 24.46 ? 497 HOH A O 1 -HETATM 2277 O O . HOH E 4 . ? -18.280 -28.161 18.590 1.00 17.95 ? 498 HOH A O 1 -HETATM 2278 O O . HOH E 4 . ? -6.488 -15.536 8.332 1.00 13.09 ? 499 HOH A O 1 -HETATM 2279 O O . HOH E 4 . ? -15.119 -23.259 3.189 1.00 15.14 ? 500 HOH A O 1 -HETATM 2280 O O . HOH E 4 . ? -16.256 -21.044 3.046 1.00 13.35 ? 501 HOH A O 1 -HETATM 2281 O O . HOH E 4 . ? -11.977 -23.802 0.201 1.00 29.36 ? 502 HOH A O 1 -HETATM 2282 O O . HOH E 4 . ? -4.617 3.931 26.482 1.00 19.06 ? 503 HOH A O 1 -HETATM 2283 O O . HOH E 4 . ? 11.487 -18.165 38.264 1.00 33.47 ? 504 HOH A O 1 -HETATM 2284 O O . HOH E 4 . ? -0.429 -0.350 3.935 1.00 28.27 ? 505 HOH A O 1 -HETATM 2285 O O . HOH E 4 . ? -4.568 -4.281 31.621 1.00 9.69 ? 506 HOH A O 1 -HETATM 2286 O O . HOH E 4 . ? -11.703 -3.790 3.227 1.00 30.65 ? 507 HOH A O 1 -HETATM 2287 O O . HOH E 4 . ? -0.891 -21.813 36.009 1.00 16.30 ? 508 HOH A O 1 -HETATM 2288 O O . HOH E 4 . ? 5.868 1.794 5.869 1.00 37.15 ? 509 HOH A O 1 -HETATM 2289 O O . HOH E 4 . ? -6.781 4.532 21.422 1.00 20.70 ? 510 HOH A O 1 -HETATM 2290 O O . HOH E 4 . ? -12.430 -29.323 26.155 1.00 32.72 ? 511 HOH A O 1 -HETATM 2291 O O . HOH E 4 . ? 4.744 -17.565 8.148 1.00 22.04 ? 512 HOH A O 1 -HETATM 2292 O O . HOH E 4 . ? -4.583 -19.304 7.606 1.00 15.09 ? 513 HOH A O 1 -HETATM 2293 O O . HOH E 4 . ? -2.521 -30.176 17.931 1.00 14.20 ? 514 HOH A O 1 -HETATM 2294 O O . HOH E 4 . ? -25.186 -4.385 11.086 1.00 37.45 ? 515 HOH A O 1 -HETATM 2295 O O . HOH E 4 . ? 9.079 -9.348 6.819 1.00 29.66 ? 516 HOH A O 1 -HETATM 2296 O O . HOH E 4 . ? -2.464 7.841 12.261 1.00 22.42 ? 517 HOH A O 1 -HETATM 2297 O O . HOH E 4 . ? -20.067 -13.263 -2.402 1.00 31.53 ? 518 HOH A O 1 -HETATM 2298 O O . HOH E 4 . ? -0.335 -27.953 19.666 1.00 21.26 ? 519 HOH A O 1 -HETATM 2299 O O . HOH E 4 . ? -5.541 -17.040 -0.649 1.00 23.82 ? 520 HOH A O 1 -HETATM 2300 O O . HOH E 4 . ? -22.920 -0.148 24.333 1.00 28.47 ? 521 HOH A O 1 -HETATM 2301 O O . HOH E 4 . ? 11.062 -13.500 23.750 1.00 24.53 ? 522 HOH A O 1 -HETATM 2302 O O . HOH E 4 . ? 10.550 -19.831 20.569 1.00 23.22 ? 523 HOH A O 1 -HETATM 2303 O O . HOH E 4 . ? -11.478 -14.173 3.850 1.00 18.46 ? 524 HOH A O 1 -HETATM 2304 O O . HOH E 4 . ? -3.870 -27.147 32.167 1.00 18.81 ? 525 HOH A O 1 -HETATM 2305 O O . HOH E 4 . ? -15.296 -27.491 10.275 1.00 27.24 ? 526 HOH A O 1 -HETATM 2306 O O . HOH E 4 . ? 5.300 -9.774 32.228 1.00 17.57 ? 527 HOH A O 1 -HETATM 2307 O O . HOH E 4 . ? -22.945 -18.393 -3.996 1.00 33.07 ? 528 HOH A O 1 -HETATM 2308 O O . HOH E 4 . ? 10.213 -16.252 17.214 1.00 17.95 ? 529 HOH A O 1 -HETATM 2309 O O . HOH E 4 . ? 5.157 -24.199 12.616 1.00 23.48 ? 530 HOH A O 1 -HETATM 2310 O O . HOH E 4 . ? -19.885 -0.034 18.679 1.00 36.08 ? 531 HOH A O 1 -HETATM 2311 O O . HOH E 4 . ? -26.370 -17.970 4.289 1.00 26.15 ? 532 HOH A O 1 -HETATM 2312 O O . HOH E 4 . ? -20.463 -4.017 14.720 1.00 15.69 ? 533 HOH A O 1 -HETATM 2313 O O . HOH E 4 . ? -16.902 -16.229 33.196 1.00 18.68 ? 534 HOH A O 1 -HETATM 2314 O O . HOH E 4 . ? 1.918 -26.035 19.899 1.00 17.62 ? 535 HOH A O 1 -HETATM 2315 O O . HOH E 4 . ? 3.429 -25.900 18.044 1.00 24.23 ? 536 HOH A O 1 -HETATM 2316 O O . HOH E 4 . ? 6.969 -7.892 31.426 1.00 34.98 ? 537 HOH A O 1 -HETATM 2317 O O . HOH E 4 . ? -0.701 -6.287 43.434 1.00 42.58 ? 538 HOH A O 1 -HETATM 2318 O O . HOH E 4 . ? 0.155 6.973 15.865 1.00 15.82 ? 539 HOH A O 1 -HETATM 2319 O O . HOH E 4 . ? 5.004 -25.075 10.304 1.00 36.69 ? 540 HOH A O 1 -HETATM 2320 O O . HOH E 4 . ? -16.736 -29.210 19.694 1.00 36.88 ? 541 HOH A O 1 -HETATM 2321 O O . HOH E 4 . ? 9.650 4.559 25.166 1.00 18.11 ? 542 HOH A O 1 -HETATM 2322 O O . HOH E 4 . ? -30.095 -8.870 28.274 1.00 44.43 ? 543 HOH A O 1 -HETATM 2323 O O . HOH E 4 . ? -18.471 -28.865 14.394 1.00 24.31 ? 544 HOH A O 1 -HETATM 2324 O O . HOH E 4 . ? -7.139 5.002 26.544 1.00 36.83 ? 545 HOH A O 1 -HETATM 2325 O O . HOH E 4 . ? 4.000 9.690 16.097 1.00 12.74 ? 546 HOH A O 1 -HETATM 2326 O O . HOH E 4 . ? 7.611 -0.522 27.683 1.00 20.28 ? 547 HOH A O 1 -HETATM 2327 O O . HOH E 4 . ? -23.557 -4.437 22.946 1.00 20.58 ? 548 HOH A O 1 -HETATM 2328 O O . HOH E 4 . ? 9.749 -19.271 18.856 1.00 32.00 ? 549 HOH A O 1 -HETATM 2329 O O . HOH E 4 . ? -7.342 -14.867 39.966 1.00 27.85 ? 550 HOH A O 1 -HETATM 2330 O O . HOH E 4 . ? -23.323 -26.837 20.693 1.00 36.12 ? 551 HOH A O 1 -HETATM 2331 O O . HOH E 4 . ? -17.946 1.157 7.717 1.00 23.44 ? 552 HOH A O 1 -HETATM 2332 O O . HOH E 4 . ? -1.532 -15.909 3.953 1.00 29.53 ? 553 HOH A O 1 -HETATM 2333 O O . HOH E 4 . ? -10.682 0.552 30.348 1.00 26.33 ? 554 HOH A O 1 -HETATM 2334 O O . HOH E 4 . ? -9.680 5.081 26.915 1.00 32.36 ? 555 HOH A O 1 -HETATM 2335 O O . HOH E 4 . ? 3.691 -25.187 29.926 1.00 24.57 ? 556 HOH A O 1 -HETATM 2336 O O . HOH E 4 . ? -25.657 -19.358 10.171 1.00 33.29 ? 557 HOH A O 1 -HETATM 2337 O O . HOH E 4 . ? -5.102 5.233 24.564 1.00 30.68 ? 558 HOH A O 1 -HETATM 2338 O O . HOH E 4 . ? -29.698 -5.967 12.554 1.00 31.81 ? 559 HOH A O 1 -HETATM 2339 O O . HOH E 4 . ? -14.949 -30.637 19.406 1.00 36.21 ? 560 HOH A O 1 -HETATM 2340 O O . HOH E 4 . ? -20.551 -25.655 29.358 1.00 34.28 ? 561 HOH A O 1 -HETATM 2341 O O . HOH E 4 . ? -22.393 -24.456 29.810 1.00 25.45 ? 562 HOH A O 1 -HETATM 2342 O O . HOH E 4 . ? 1.420 7.785 19.739 1.00 22.64 ? 563 HOH A O 1 -HETATM 2343 O O . HOH E 4 . ? 6.497 -22.796 11.392 1.00 39.63 ? 564 HOH A O 1 -HETATM 2344 O O . HOH E 4 . ? 1.304 -25.409 29.029 1.00 24.07 ? 565 HOH A O 1 -HETATM 2345 O O . HOH E 4 . ? -22.599 -4.628 14.880 1.00 25.13 ? 566 HOH A O 1 -HETATM 2346 O O . HOH E 4 . ? -3.672 -15.005 8.205 1.00 15.75 ? 567 HOH A O 1 -HETATM 2347 O O . HOH E 4 . ? -8.755 5.236 29.025 1.00 36.70 ? 568 HOH A O 1 -HETATM 2348 O O . HOH E 4 . ? -18.256 5.051 16.822 1.00 35.39 ? 569 HOH A O 1 -HETATM 2349 O O . HOH E 4 . ? 10.274 -1.039 28.127 1.00 49.07 ? 570 HOH A O 1 -HETATM 2350 O O . HOH E 4 . ? -1.334 -14.007 9.818 1.00 14.39 ? 571 HOH A O 1 -HETATM 2351 O O . HOH E 4 . ? -2.900 -28.734 26.897 1.00 24.14 ? 572 HOH A O 1 -HETATM 2352 O O . HOH E 4 . ? 7.857 2.210 27.143 1.00 26.12 ? 573 HOH A O 1 -HETATM 2353 O O . HOH E 4 . ? -4.977 8.848 15.656 1.00 29.20 ? 574 HOH A O 1 -HETATM 2354 O O . HOH E 4 . ? -7.795 -32.442 15.280 1.00 19.85 ? 575 HOH A O 1 -HETATM 2355 O O . HOH E 4 . ? -9.118 8.824 16.187 1.00 32.58 ? 576 HOH A O 1 -HETATM 2356 O O . HOH E 4 . ? 13.617 -2.582 20.948 1.00 29.69 ? 577 HOH A O 1 -HETATM 2357 O O . HOH E 4 . ? -20.422 -18.299 34.280 1.00 30.73 ? 578 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 19 ? ? ? A . n -A 1 2 GLN 2 20 20 GLN GLN A . n -A 1 3 GLU 3 21 21 GLU GLU A . n -A 1 4 LYS 4 22 22 LYS LYS A . n -A 1 5 TYR 5 23 23 TYR TYR A . n -A 1 6 LYS 6 24 24 LYS LYS A . n -A 1 7 ASP 7 25 25 ASP ASP A . n -A 1 8 VAL 8 26 26 VAL VAL A . n -A 1 9 LEU 9 27 27 LEU LEU A . n -A 1 10 LEU 10 28 28 LEU LEU A . n -A 1 11 PRO 11 29 29 PRO PRO A . n -A 1 12 LYS 12 30 30 LYS LYS A . n -A 1 13 GLU 13 31 31 GLU GLU A . n -A 1 14 LEU 14 32 32 LEU LEU A . n -A 1 15 THR 15 33 33 THR THR A . n -A 1 16 GLN 16 34 34 GLN GLN A . n -A 1 17 ILE 17 35 35 ILE ILE A . n -A 1 18 GLY 18 36 36 GLY GLY A . n -A 1 19 ASP 19 37 37 ASP ASP A . n -A 1 20 TRP 20 38 38 TRP TRP A . n -A 1 21 LYS 21 39 39 LYS LYS A . n -A 1 22 VAL 22 40 40 VAL VAL A . n -A 1 23 ASP 23 41 41 ASP ASP A . n -A 1 24 LYS 24 42 42 LYS LYS A . n -A 1 25 ASN 25 43 43 ASN ASN A . n -A 1 26 LEU 26 44 44 LEU LEU A . n -A 1 27 SER 27 45 45 SER SER A . n -A 1 28 ASP 28 46 46 ASP ASP A . n -A 1 29 ASP 29 47 47 ASP ASP A . n -A 1 30 PHE 30 48 48 PHE PHE A . n -A 1 31 ASN 31 49 49 ASN ASN A . n -A 1 32 TYR 32 50 50 TYR TYR A . n -A 1 33 THR 33 51 51 THR THR A . n -A 1 34 THR 34 52 52 THR THR A . n -A 1 35 LYS 35 53 53 LYS LYS A . n -A 1 36 ASN 36 54 54 ASN ASN A . n -A 1 37 LYS 37 55 55 LYS LYS A . n -A 1 38 LYS 38 56 56 LYS LYS A . n -A 1 39 PHE 39 57 57 PHE PHE A . n -A 1 40 PHE 40 58 58 PHE PHE A . n -A 1 41 LYS 41 59 59 LYS LYS A . n -A 1 42 LYS 42 60 60 LYS LYS A . n -A 1 43 TRP 43 61 61 TRP TRP A . n -A 1 44 LYS 44 62 62 LYS LYS A . n -A 1 45 ASP 45 63 63 ASP ASP A . n -A 1 46 SER 46 64 64 SER SER A . n -A 1 47 TYR 47 65 65 TYR TYR A . n -A 1 48 THR 48 66 66 THR THR A . n -A 1 49 ASN 49 67 67 ASN ASN A . n -A 1 50 ASP 50 68 68 ASP ASP A . n -A 1 51 TRP 51 69 69 TRP TRP A . n -A 1 52 THR 52 70 70 THR THR A . n -A 1 53 GLY 53 71 71 GLY GLY A . n -A 1 54 PRO 54 72 72 PRO PRO A . n -A 1 55 GLY 55 73 73 GLY GLY A . n -A 1 56 LEU 56 74 74 LEU LEU A . n -A 1 57 SER 57 75 75 SER SER A . n -A 1 58 HIS 58 76 76 HIS HIS A . n -A 1 59 PHE 59 77 77 PHE PHE A . n -A 1 60 SER 60 78 78 SER SER A . n -A 1 61 SER 61 79 79 SER SER A . n -A 1 62 ASN 62 80 80 ASN ASN A . n -A 1 63 HIS 63 81 81 HIS HIS A . n -A 1 64 SER 64 82 82 SER SER A . n -A 1 65 ILE 65 83 83 ILE ILE A . n -A 1 66 LEU 66 84 84 LEU LEU A . n -A 1 67 LYS 67 85 85 LYS LYS A . n -A 1 68 ASP 68 86 86 ASP ASP A . n -A 1 69 GLY 69 87 87 GLY GLY A . n -A 1 70 ASN 70 88 88 ASN ASN A . n -A 1 71 LEU 71 89 89 LEU LEU A . n -A 1 72 GLU 72 90 90 GLU GLU A . n -A 1 73 ILE 73 91 91 ILE ILE A . n -A 1 74 LYS 74 92 92 LYS LYS A . n -A 1 75 ALA 75 93 93 ALA ALA A . n -A 1 76 GLU 76 94 94 GLU GLU A . n -A 1 77 ARG 77 95 95 ARG ARG A . n -A 1 78 LYS 78 96 96 LYS LYS A . n -A 1 79 PRO 79 97 97 PRO PRO A . n -A 1 80 PRO 80 98 98 PRO PRO A . n -A 1 81 ASN 81 99 99 ASN ASN A . n -A 1 82 LYS 82 100 100 LYS LYS A . n -A 1 83 VAL 83 101 101 VAL VAL A . n -A 1 84 TYR 84 102 102 TYR TYR A . n -A 1 85 CYS 85 103 103 CYS CYS A . n -A 1 86 GLY 86 104 104 GLY GLY A . n -A 1 87 VAL 87 105 105 VAL VAL A . n -A 1 88 ILE 88 106 106 ILE ILE A . n -A 1 89 SER 89 107 107 SER SER A . n -A 1 90 SER 90 108 108 SER SER A . n -A 1 91 ARG 91 109 109 ARG ARG A . n -A 1 92 LYS 92 110 110 LYS LYS A . n -A 1 93 GLU 93 111 111 GLU GLU A . n -A 1 94 VAL 94 112 112 VAL VAL A . n -A 1 95 ILE 95 113 113 ILE ILE A . n -A 1 96 TYR 96 114 114 TYR TYR A . n -A 1 97 PRO 97 115 115 PRO PRO A . n -A 1 98 ALA 98 116 116 ALA ALA A . n -A 1 99 TYR 99 117 117 TYR TYR A . n -A 1 100 MET 100 118 118 MET MET A . n -A 1 101 GLU 101 119 119 GLU GLU A . n -A 1 102 ILE 102 120 120 ILE ILE A . n -A 1 103 LYS 103 121 121 LYS LYS A . n -A 1 104 MET 104 122 122 MET MET A . n -A 1 105 LYS 105 123 123 LYS LYS A . n -A 1 106 ILE 106 124 124 ILE ILE A . n -A 1 107 SER 107 125 125 SER SER A . n -A 1 108 GLY 108 126 126 GLY GLY A . n -A 1 109 LEU 109 127 127 LEU LEU A . n -A 1 110 LYS 110 128 128 LYS LYS A . n -A 1 111 LEU 111 129 129 LEU LEU A . n -A 1 112 SER 112 130 130 SER SER A . n -A 1 113 SER 113 131 131 SER SER A . n -A 1 114 ASN 114 132 132 ASN ASN A . n -A 1 115 PHE 115 133 133 PHE PHE A . n -A 1 116 TRP 116 134 134 TRP TRP A . n -A 1 117 PHE 117 135 135 PHE PHE A . n -A 1 118 ILE 118 136 136 ILE ILE A . n -A 1 119 SER 119 137 137 SER SER A . n -A 1 120 LYS 120 138 138 LYS LYS A . n -A 1 121 ASP 121 139 139 ASP ASP A . n -A 1 122 GLN 122 140 140 GLN GLN A . n -A 1 123 VAL 123 141 141 VAL VAL A . n -A 1 124 LEU 124 142 142 LEU LEU A . n -A 1 125 GLU 125 143 143 GLU GLU A . n -A 1 126 ILE 126 144 144 ILE ILE A . n -A 1 127 ASP 127 145 145 ASP ASP A . n -A 1 128 VAL 128 146 146 VAL VAL A . n -A 1 129 ASN 129 147 147 ASN ASN A . n -A 1 130 GLU 130 148 148 GLU GLU A . n -A 1 131 THR 131 149 149 THR THR A . n -A 1 132 TYR 132 150 150 TYR TYR A . n -A 1 133 GLY 133 151 151 GLY GLY A . n -A 1 134 ASN 134 152 152 ASN ASN A . n -A 1 135 GLU 135 153 153 GLU GLU A . n -A 1 136 PRO 136 154 154 PRO PRO A . n -A 1 137 ASP 137 155 155 ASP ASP A . n -A 1 138 ARG 138 156 156 ARG ARG A . n -A 1 139 SER 139 157 157 SER SER A . n -A 1 140 LYS 140 158 158 LYS LYS A . n -A 1 141 LYS 141 159 159 LYS LYS A . n -A 1 142 MET 142 160 160 MET MET A . n -A 1 143 GLY 143 161 161 GLY GLY A . n -A 1 144 THR 144 162 162 THR THR A . n -A 1 145 ASN 145 163 163 ASN ASN A . n -A 1 146 TYR 146 164 164 TYR TYR A . n -A 1 147 HIS 147 165 165 HIS HIS A . n -A 1 148 ILE 148 166 166 ILE ILE A . n -A 1 149 PHE 149 167 167 PHE PHE A . n -A 1 150 GLN 150 168 168 GLN GLN A . n -A 1 151 ARG 151 169 169 ARG ARG A . n -A 1 152 THR 152 170 170 THR THR A . n -A 1 153 PRO 153 171 171 PRO PRO A . n -A 1 154 PHE 154 172 172 PHE PHE A . n -A 1 155 LYS 155 173 173 LYS LYS A . n -A 1 156 ASP 156 174 174 ASP ASP A . n -A 1 157 LEU 157 175 175 LEU LEU A . n -A 1 158 THR 158 176 176 THR THR A . n -A 1 159 PRO 159 177 177 PRO PRO A . n -A 1 160 ASN 160 178 178 ASN ASN A . n -A 1 161 ASN 161 179 179 ASN ASN A . n -A 1 162 GLY 162 180 180 GLY GLY A . n -A 1 163 LYS 163 181 181 LYS LYS A . n -A 1 164 HIS 164 182 182 HIS HIS A . n -A 1 165 TYR 165 183 183 TYR TYR A . n -A 1 166 THR 166 184 184 THR THR A . n -A 1 167 ALA 167 185 185 ALA ALA A . n -A 1 168 LYS 168 186 186 LYS LYS A . n -A 1 169 GLY 169 187 187 GLY GLY A . n -A 1 170 ALA 170 188 188 ALA ALA A . n -A 1 171 PRO 171 189 189 PRO PRO A . n -A 1 172 PHE 172 190 190 PHE PHE A . n -A 1 173 LEU 173 191 191 LEU LEU A . n -A 1 174 LYS 174 192 192 LYS LYS A . n -A 1 175 ASP 175 193 193 ASP ASP A . n -A 1 176 GLN 176 194 194 GLN GLN A . n -A 1 177 PHE 177 195 195 PHE PHE A . n -A 1 178 HIS 178 196 196 HIS HIS A . n -A 1 179 ARG 179 197 197 ARG ARG A . n -A 1 180 PHE 180 198 198 PHE PHE A . n -A 1 181 GLY 181 199 199 GLY GLY A . n -A 1 182 CYS 182 200 200 CYS CYS A . n -A 1 183 HIS 183 201 201 HIS HIS A . n -A 1 184 TRP 184 202 202 TRP TRP A . n -A 1 185 LYS 185 203 203 LYS LYS A . n -A 1 186 ASP 186 204 204 ASP ASP A . n -A 1 187 ALA 187 205 205 ALA ALA A . n -A 1 188 TYR 188 206 206 TYR TYR A . n -A 1 189 HIS 189 207 207 HIS HIS A . n -A 1 190 ALA 190 208 208 ALA ALA A . n -A 1 191 ASP 191 209 209 ASP ASP A . n -A 1 192 PHE 192 210 210 PHE PHE A . n -A 1 193 TYR 193 211 211 TYR TYR A . n -A 1 194 LEU 194 212 212 LEU LEU A . n -A 1 195 ASP 195 213 213 ASP ASP A . n -A 1 196 GLY 196 214 214 GLY GLY A . n -A 1 197 THR 197 215 215 THR THR A . n -A 1 198 LEU 198 216 216 LEU LEU A . n -A 1 199 VAL 199 217 217 VAL VAL A . n -A 1 200 ARG 200 218 218 ARG ARG A . n -A 1 201 GLN 201 219 219 GLN GLN A . n -A 1 202 LEU 202 220 220 LEU LEU A . n -A 1 203 THR 203 221 221 THR THR A . n -A 1 204 ILE 204 222 222 ILE ILE A . n -A 1 205 GLU 205 223 223 GLU GLU A . n -A 1 206 ASP 206 224 224 ASP ASP A . n -A 1 207 PRO 207 225 225 PRO PRO A . n -A 1 208 ARG 208 226 226 ARG ARG A . n -A 1 209 THR 209 227 227 THR THR A . n -A 1 210 SER 210 228 228 SER SER A . n -A 1 211 GLY 211 229 229 GLY GLY A . n -A 1 212 VAL 212 230 230 VAL VAL A . n -A 1 213 GLY 213 231 231 GLY GLY A . n -A 1 214 PHE 214 232 232 PHE PHE A . n -A 1 215 ASN 215 233 233 ASN ASN A . n -A 1 216 GLN 216 234 234 GLN GLN A . n -A 1 217 GLY 217 235 235 GLY GLY A . n -A 1 218 LEU 218 236 236 LEU LEU A . n -A 1 219 LEU 219 237 237 LEU LEU A . n -A 1 220 MET 220 238 238 MET MET A . n -A 1 221 VAL 221 239 239 VAL VAL A . n -A 1 222 ILE 222 240 240 ILE ILE A . n -A 1 223 ASP 223 241 241 ASP ASP A . n -A 1 224 THR 224 242 242 THR THR A . n -A 1 225 GLU 225 243 243 GLU GLU A . n -A 1 226 ASP 226 244 244 ASP ASP A . n -A 1 227 HIS 227 245 245 HIS HIS A . n -A 1 228 ASP 228 246 246 ASP ASP A . n -A 1 229 TRP 229 247 247 TRP TRP A . n -A 1 230 ARG 230 248 248 ARG ARG A . n -A 1 231 SER 231 249 249 SER SER A . n -A 1 232 LYS 232 250 250 LYS LYS A . n -A 1 233 LYS 233 251 251 LYS LYS A . n -A 1 234 GLY 234 252 252 GLY GLY A . n -A 1 235 ILE 235 253 253 ILE ILE A . n -A 1 236 THR 236 254 254 THR THR A . n -A 1 237 PRO 237 255 255 PRO PRO A . n -A 1 238 THR 238 256 256 THR THR A . n -A 1 239 ASP 239 257 257 ASP ASP A . n -A 1 240 ASP 240 258 258 ASP ASP A . n -A 1 241 GLU 241 259 259 GLU GLU A . n -A 1 242 LEU 242 260 260 LEU LEU A . n -A 1 243 LEU 243 261 261 LEU LEU A . n -A 1 244 ASP 244 262 262 ASP ASP A . n -A 1 245 GLU 245 263 263 GLU GLU A . n -A 1 246 THR 246 264 264 THR THR A . n -A 1 247 ILE 247 265 265 ILE ILE A . n -A 1 248 ASN 248 266 266 ASN ASN A . n -A 1 249 THR 249 267 267 THR THR A . n -A 1 250 MET 250 268 268 MET MET A . n -A 1 251 TYR 251 269 269 TYR TYR A . n -A 1 252 VAL 252 270 270 VAL VAL A . n -A 1 253 ASP 253 271 271 ASP ASP A . n -A 1 254 TRP 254 272 272 TRP TRP A . n -A 1 255 VAL 255 273 273 VAL VAL A . n -A 1 256 ARG 256 274 274 ARG ARG A . n -A 1 257 VAL 257 275 275 VAL VAL A . n -A 1 258 TYR 258 276 276 TYR TYR A . n -A 1 259 LYS 259 277 277 LYS LYS A . n -A 1 260 PRO 260 278 278 PRO PRO A . n -A 1 261 LYS 261 279 279 LYS LYS A . n -A 1 262 LEU 262 280 ? ? ? A . n -A 1 263 ASP 263 281 ? ? ? A . n -A 1 264 HIS 264 282 ? ? ? A . n -A 1 265 HIS 265 283 ? ? ? A . n -A 1 266 HIS 266 284 ? ? ? A . n -A 1 267 HIS 267 285 ? ? ? A . n -A 1 268 HIS 268 286 ? ? ? A . n -A 1 269 HIS 269 287 ? ? ? 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 CA 1 301 301 CA CA A . -C 3 7ZTVU 1 302 401 7ZTVU 7ZTVU A . -D 3 7ZTVU 1 303 402 7ZTVU 7ZTVU A . -E 4 HOH 1 401 118 HOH HOH A . -E 4 HOH 2 402 170 HOH HOH A . -E 4 HOH 3 403 106 HOH HOH A . -E 4 HOH 4 404 62 HOH HOH A . -E 4 HOH 5 405 36 HOH HOH A . -E 4 HOH 6 406 180 HOH HOH A . -E 4 HOH 7 407 21 HOH HOH A . -E 4 HOH 8 408 120 HOH HOH A . -E 4 HOH 9 409 60 HOH HOH A . -E 4 HOH 10 410 149 HOH HOH A . -E 4 HOH 11 411 145 HOH HOH A . -E 4 HOH 12 412 28 HOH HOH A . -E 4 HOH 13 413 103 HOH HOH A . -E 4 HOH 14 414 56 HOH HOH A . -E 4 HOH 15 415 6 HOH HOH A . -E 4 HOH 16 416 39 HOH HOH A . -E 4 HOH 17 417 51 HOH HOH A . -E 4 HOH 18 418 182 HOH HOH A . -E 4 HOH 19 419 46 HOH HOH A . -E 4 HOH 20 420 90 HOH HOH A . -E 4 HOH 21 421 29 HOH HOH A . -E 4 HOH 22 422 154 HOH HOH A . -E 4 HOH 23 423 97 HOH HOH A . -E 4 HOH 24 424 2 HOH HOH A . -E 4 HOH 25 425 75 HOH HOH A . -E 4 HOH 26 426 27 HOH HOH A . -E 4 HOH 27 427 11 HOH HOH A . -E 4 HOH 28 428 157 HOH HOH A . -E 4 HOH 29 429 34 HOH HOH A . -E 4 HOH 30 430 152 HOH HOH A . -E 4 HOH 31 431 12 HOH HOH A . -E 4 HOH 32 432 108 HOH HOH A . -E 4 HOH 33 433 15 HOH HOH A . -E 4 HOH 34 434 78 HOH HOH A . -E 4 HOH 35 435 16 HOH HOH A . -E 4 HOH 36 436 69 HOH HOH A . -E 4 HOH 37 437 55 HOH HOH A . -E 4 HOH 38 438 147 HOH HOH A . -E 4 HOH 39 439 25 HOH HOH A . -E 4 HOH 40 440 82 HOH HOH A . -E 4 HOH 41 441 42 HOH HOH A . -E 4 HOH 42 442 76 HOH HOH A . -E 4 HOH 43 443 96 HOH HOH A . -E 4 HOH 44 444 130 HOH HOH A . -E 4 HOH 45 445 31 HOH HOH A . -E 4 HOH 46 446 20 HOH HOH A . -E 4 HOH 47 447 81 HOH HOH A . -E 4 HOH 48 448 136 HOH HOH A . -E 4 HOH 49 449 44 HOH HOH A . -E 4 HOH 50 450 32 HOH HOH A . -E 4 HOH 51 451 5 HOH HOH A . -E 4 HOH 52 452 91 HOH HOH A . -E 4 HOH 53 453 8 HOH HOH A . -E 4 HOH 54 454 132 HOH HOH A . -E 4 HOH 55 455 45 HOH HOH A . -E 4 HOH 56 456 3 HOH HOH A . -E 4 HOH 57 457 37 HOH HOH A . -E 4 HOH 58 458 68 HOH HOH A . -E 4 HOH 59 459 99 HOH HOH A . -E 4 HOH 60 460 4 HOH HOH A . -E 4 HOH 61 461 158 HOH HOH A . -E 4 HOH 62 462 14 HOH HOH A . -E 4 HOH 63 463 80 HOH HOH A . -E 4 HOH 64 464 61 HOH HOH A . -E 4 HOH 65 465 84 HOH HOH A . -E 4 HOH 66 466 181 HOH HOH A . -E 4 HOH 67 467 13 HOH HOH A . -E 4 HOH 68 468 38 HOH HOH A . -E 4 HOH 69 469 24 HOH HOH A . -E 4 HOH 70 470 30 HOH HOH A . -E 4 HOH 71 471 49 HOH HOH A . -E 4 HOH 72 472 148 HOH HOH A . -E 4 HOH 73 473 73 HOH HOH A . -E 4 HOH 74 474 59 HOH HOH A . -E 4 HOH 75 475 107 HOH HOH A . -E 4 HOH 76 476 95 HOH HOH A . -E 4 HOH 77 477 7 HOH HOH A . -E 4 HOH 78 478 133 HOH HOH A . -E 4 HOH 79 479 1 HOH HOH A . -E 4 HOH 80 480 77 HOH HOH A . -E 4 HOH 81 481 79 HOH HOH A . -E 4 HOH 82 482 119 HOH HOH A . -E 4 HOH 83 483 131 HOH HOH A . -E 4 HOH 84 484 19 HOH HOH A . -E 4 HOH 85 485 70 HOH HOH A . -E 4 HOH 86 486 117 HOH HOH A . -E 4 HOH 87 487 141 HOH HOH A . -E 4 HOH 88 488 86 HOH HOH A . -E 4 HOH 89 489 23 HOH HOH A . -E 4 HOH 90 490 93 HOH HOH A . -E 4 HOH 91 491 159 HOH HOH A . -E 4 HOH 92 492 100 HOH HOH A . -E 4 HOH 93 493 176 HOH HOH A . -E 4 HOH 94 494 139 HOH HOH A . -E 4 HOH 95 495 116 HOH HOH A . -E 4 HOH 96 496 67 HOH HOH A . -E 4 HOH 97 497 111 HOH HOH A . -E 4 HOH 98 498 104 HOH HOH A . -E 4 HOH 99 499 22 HOH HOH A . -E 4 HOH 100 500 18 HOH HOH A . -E 4 HOH 101 501 48 HOH HOH A . -E 4 HOH 102 502 156 HOH HOH A . -E 4 HOH 103 503 83 HOH HOH A . -E 4 HOH 104 504 167 HOH HOH A . -E 4 HOH 105 505 129 HOH HOH A . -E 4 HOH 106 506 40 HOH HOH A . -E 4 HOH 107 507 114 HOH HOH A . -E 4 HOH 108 508 105 HOH HOH A . -E 4 HOH 109 509 171 HOH HOH A . -E 4 HOH 110 510 63 HOH HOH A . -E 4 HOH 111 511 169 HOH HOH A . -E 4 HOH 112 512 101 HOH HOH A . -E 4 HOH 113 513 26 HOH HOH A . -E 4 HOH 114 514 57 HOH HOH A . -E 4 HOH 115 515 92 HOH HOH A . -E 4 HOH 116 516 137 HOH HOH A . -E 4 HOH 117 517 53 HOH HOH A . -E 4 HOH 118 518 151 HOH HOH A . -E 4 HOH 119 519 9 HOH HOH A . -E 4 HOH 120 520 50 HOH HOH A . -E 4 HOH 121 521 150 HOH HOH A . -E 4 HOH 122 522 89 HOH HOH A . -E 4 HOH 123 523 65 HOH HOH A . -E 4 HOH 124 524 74 HOH HOH A . -E 4 HOH 125 525 122 HOH HOH A . -E 4 HOH 126 526 135 HOH HOH A . -E 4 HOH 127 527 144 HOH HOH A . -E 4 HOH 128 528 162 HOH HOH A . -E 4 HOH 129 529 43 HOH HOH A . -E 4 HOH 130 530 35 HOH HOH A . -E 4 HOH 131 531 174 HOH HOH A . -E 4 HOH 132 532 47 HOH HOH A . -E 4 HOH 133 533 10 HOH HOH A . -E 4 HOH 134 534 71 HOH HOH A . -E 4 HOH 135 535 85 HOH HOH A . -E 4 HOH 136 536 98 HOH HOH A . -E 4 HOH 137 537 164 HOH HOH A . -E 4 HOH 138 538 161 HOH HOH A . -E 4 HOH 139 539 66 HOH HOH A . -E 4 HOH 140 540 124 HOH HOH A . -E 4 HOH 141 541 143 HOH HOH A . -E 4 HOH 142 542 33 HOH HOH A . -E 4 HOH 143 543 173 HOH HOH A . -E 4 HOH 144 544 58 HOH HOH A . -E 4 HOH 145 545 87 HOH HOH A . -E 4 HOH 146 546 102 HOH HOH A . -E 4 HOH 147 547 41 HOH HOH A . -E 4 HOH 148 548 52 HOH HOH A . -E 4 HOH 149 549 54 HOH HOH A . -E 4 HOH 150 550 72 HOH HOH A . -E 4 HOH 151 551 166 HOH HOH A . -E 4 HOH 152 552 128 HOH HOH A . -E 4 HOH 153 553 155 HOH HOH A . -E 4 HOH 154 554 109 HOH HOH A . -E 4 HOH 155 555 94 HOH HOH A . -E 4 HOH 156 556 125 HOH HOH A . -E 4 HOH 157 557 179 HOH HOH A . -E 4 HOH 158 558 140 HOH HOH A . -E 4 HOH 159 559 146 HOH HOH A . -E 4 HOH 160 560 172 HOH HOH A . -E 4 HOH 161 561 127 HOH HOH A . -E 4 HOH 162 562 138 HOH HOH A . -E 4 HOH 163 563 110 HOH HOH A . -E 4 HOH 164 564 168 HOH HOH A . -E 4 HOH 165 565 88 HOH HOH A . -E 4 HOH 166 566 121 HOH HOH A . -E 4 HOH 167 567 64 HOH HOH A . -E 4 HOH 168 568 126 HOH HOH A . -E 4 HOH 169 569 160 HOH HOH A . -E 4 HOH 170 570 163 HOH HOH A . -E 4 HOH 171 571 17 HOH HOH A . -E 4 HOH 172 572 142 HOH HOH A . -E 4 HOH 173 573 113 HOH HOH A . -E 4 HOH 174 574 115 HOH HOH A . -E 4 HOH 175 575 112 HOH HOH A . -E 4 HOH 176 576 178 HOH HOH A . -E 4 HOH 177 577 134 HOH HOH A . -E 4 HOH 178 578 123 HOH HOH A . -# -_pdbx_struct_assembly.id 1 -_pdbx_struct_assembly.details author_and_software_defined_assembly -_pdbx_struct_assembly.method_details PISA -_pdbx_struct_assembly.oligomeric_details 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,E -# -loop_ -_pdbx_struct_assembly_prop.biol_id -_pdbx_struct_assembly_prop.type -_pdbx_struct_assembly_prop.value -_pdbx_struct_assembly_prop.details -1 'ABSA (A^2)' 90 ? -1 MORE -13 ? -1 'SSA (A^2)' 12030 ? -# -_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_struct_conn_angle.id -_pdbx_struct_conn_angle.ptnr1_label_atom_id -_pdbx_struct_conn_angle.ptnr1_label_alt_id -_pdbx_struct_conn_angle.ptnr1_label_asym_id -_pdbx_struct_conn_angle.ptnr1_label_comp_id -_pdbx_struct_conn_angle.ptnr1_label_seq_id -_pdbx_struct_conn_angle.ptnr1_auth_atom_id -_pdbx_struct_conn_angle.ptnr1_auth_asym_id -_pdbx_struct_conn_angle.ptnr1_auth_comp_id -_pdbx_struct_conn_angle.ptnr1_auth_seq_id -_pdbx_struct_conn_angle.ptnr1_PDB_ins_code -_pdbx_struct_conn_angle.ptnr1_symmetry -_pdbx_struct_conn_angle.ptnr2_label_atom_id -_pdbx_struct_conn_angle.ptnr2_label_alt_id -_pdbx_struct_conn_angle.ptnr2_label_asym_id -_pdbx_struct_conn_angle.ptnr2_label_comp_id -_pdbx_struct_conn_angle.ptnr2_label_seq_id -_pdbx_struct_conn_angle.ptnr2_auth_atom_id -_pdbx_struct_conn_angle.ptnr2_auth_asym_id -_pdbx_struct_conn_angle.ptnr2_auth_comp_id -_pdbx_struct_conn_angle.ptnr2_auth_seq_id -_pdbx_struct_conn_angle.ptnr2_PDB_ins_code -_pdbx_struct_conn_angle.ptnr2_symmetry -_pdbx_struct_conn_angle.ptnr3_label_atom_id -_pdbx_struct_conn_angle.ptnr3_label_alt_id -_pdbx_struct_conn_angle.ptnr3_label_asym_id -_pdbx_struct_conn_angle.ptnr3_label_comp_id -_pdbx_struct_conn_angle.ptnr3_label_seq_id -_pdbx_struct_conn_angle.ptnr3_auth_atom_id -_pdbx_struct_conn_angle.ptnr3_auth_asym_id -_pdbx_struct_conn_angle.ptnr3_auth_comp_id -_pdbx_struct_conn_angle.ptnr3_auth_seq_id -_pdbx_struct_conn_angle.ptnr3_PDB_ins_code -_pdbx_struct_conn_angle.ptnr3_symmetry -_pdbx_struct_conn_angle.value -_pdbx_struct_conn_angle.value_esd -1 O ? A ASP 29 ? A ASP 47 ? 1_555 CA ? B CA . ? A CA 301 ? 1_555 OD1 ? A ASN 31 ? A ASN 49 ? 1_555 71.5 ? -2 O ? A ASP 29 ? A ASP 47 ? 1_555 CA ? B CA . ? A CA 301 ? 1_555 O ? A GLY 69 ? A GLY 87 ? 1_555 99.2 ? -3 OD1 ? A ASN 31 ? A ASN 49 ? 1_555 CA ? B CA . ? A CA 301 ? 1_555 O ? A GLY 69 ? A GLY 87 ? 1_555 90.0 ? -4 O ? A ASP 29 ? A ASP 47 ? 1_555 CA ? B CA . ? A CA 301 ? 1_555 O ? A ASP 253 ? A ASP 271 ? 1_555 73.9 ? -5 OD1 ? A ASN 31 ? A ASN 49 ? 1_555 CA ? B CA . ? A CA 301 ? 1_555 O ? A ASP 253 ? A ASP 271 ? 1_555 144.6 ? -6 O ? A GLY 69 ? A GLY 87 ? 1_555 CA ? B CA . ? A CA 301 ? 1_555 O ? A ASP 253 ? A ASP 271 ? 1_555 88.4 ? -7 O ? A ASP 29 ? A ASP 47 ? 1_555 CA ? B CA . ? A CA 301 ? 1_555 OD1 ? A ASP 253 ? A ASP 271 ? 1_555 145.0 ? -8 OD1 ? A ASN 31 ? A ASN 49 ? 1_555 CA ? B CA . ? A CA 301 ? 1_555 OD1 ? A ASP 253 ? A ASP 271 ? 1_555 143.3 ? -9 O ? A GLY 69 ? A GLY 87 ? 1_555 CA ? B CA . ? A CA 301 ? 1_555 OD1 ? A ASP 253 ? A ASP 271 ? 1_555 87.3 ? -10 O ? A ASP 253 ? A ASP 271 ? 1_555 CA ? B CA . ? A CA 301 ? 1_555 OD1 ? A ASP 253 ? A ASP 271 ? 1_555 72.0 ? -11 O ? A ASP 29 ? A ASP 47 ? 1_555 CA ? B CA . ? A CA 301 ? 1_555 O ? E HOH . ? A HOH 431 ? 1_555 86.9 ? -12 OD1 ? A ASN 31 ? A ASN 49 ? 1_555 CA ? B CA . ? A CA 301 ? 1_555 O ? E HOH . ? A HOH 431 ? 1_555 97.9 ? -13 O ? A GLY 69 ? A GLY 87 ? 1_555 CA ? B CA . ? A CA 301 ? 1_555 O ? E HOH . ? A HOH 431 ? 1_555 171.3 ? -14 O ? A ASP 253 ? A ASP 271 ? 1_555 CA ? B CA . ? A CA 301 ? 1_555 O ? E HOH . ? A HOH 431 ? 1_555 87.3 ? -15 OD1 ? A ASP 253 ? A ASP 271 ? 1_555 CA ? B CA . ? A CA 301 ? 1_555 O ? E HOH . ? A HOH 431 ? 1_555 84.1 ? -16 O ? A ASP 29 ? A ASP 47 ? 1_555 CA ? B CA . ? A CA 301 ? 1_555 O ? E HOH . ? A HOH 489 ? 1_555 143.5 ? -17 OD1 ? A ASN 31 ? A ASN 49 ? 1_555 CA ? B CA . ? A CA 301 ? 1_555 O ? E HOH . ? A HOH 489 ? 1_555 74.0 ? -18 O ? A GLY 69 ? A GLY 87 ? 1_555 CA ? B CA . ? A CA 301 ? 1_555 O ? E HOH . ? A HOH 489 ? 1_555 92.1 ? -19 O ? A ASP 253 ? A ASP 271 ? 1_555 CA ? B CA . ? A CA 301 ? 1_555 O ? E HOH . ? A HOH 489 ? 1_555 141.4 ? -20 OD1 ? A ASP 253 ? A ASP 271 ? 1_555 CA ? B CA . ? A CA 301 ? 1_555 O ? E HOH . ? A HOH 489 ? 1_555 69.5 ? -21 O ? E HOH . ? A HOH 431 ? 1_555 CA ? B CA . ? A CA 301 ? 1_555 O ? E HOH . ? A HOH 489 ? 1_555 86.5 ? -# -_pdbx_audit_revision_history.ordinal 1 -_pdbx_audit_revision_history.data_content_type 'Structure model' -_pdbx_audit_revision_history.major_revision 1 -_pdbx_audit_revision_history.minor_revision 0 -_pdbx_audit_revision_history.revision_date 2022-08-03 -# -_pdbx_audit_revision_details.ordinal 1 -_pdbx_audit_revision_details.revision_ordinal 1 -_pdbx_audit_revision_details.data_content_type 'Structure model' -_pdbx_audit_revision_details.provider repository -_pdbx_audit_revision_details.type 'Initial release' -_pdbx_audit_revision_details.description ? -_pdbx_audit_revision_details.details ? -# -loop_ -_software.citation_id -_software.classification -_software.compiler_name -_software.compiler_version -_software.contact_author -_software.contact_author_email -_software.date -_software.description -_software.dependencies -_software.hardware -_software.language -_software.location -_software.mods -_software.name -_software.os -_software.os_version -_software.type -_software.version -_software.pdbx_ordinal -? refinement ? ? ? ? ? ? ? ? ? ? ? REFMAC ? ? ? 5.8.0258 1 -? 'data scaling' ? ? ? ? ? ? ? ? ? ? ? Aimless ? ? ? 0.7.4 2 -? 'data extraction' ? ? ? ? ? ? ? ? ? ? ? PDB_EXTRACT ? ? ? 3.27 3 -? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? CrysalisPro ? ? ? . 4 -? phasing ? ? ? ? ? ? ? ? ? ? ? MOLREP ? ? ? . 5 -# -_pdbx_entry_details.entry_id 7FGZ -_pdbx_entry_details.has_ligand_of_interest Y -_pdbx_entry_details.compound_details ? -_pdbx_entry_details.source_details ? -_pdbx_entry_details.nonpolymer_details ? -_pdbx_entry_details.sequence_details ? -# -loop_ -_pdbx_validate_close_contact.id -_pdbx_validate_close_contact.PDB_model_num -_pdbx_validate_close_contact.auth_atom_id_1 -_pdbx_validate_close_contact.auth_asym_id_1 -_pdbx_validate_close_contact.auth_comp_id_1 -_pdbx_validate_close_contact.auth_seq_id_1 -_pdbx_validate_close_contact.PDB_ins_code_1 -_pdbx_validate_close_contact.label_alt_id_1 -_pdbx_validate_close_contact.auth_atom_id_2 -_pdbx_validate_close_contact.auth_asym_id_2 -_pdbx_validate_close_contact.auth_comp_id_2 -_pdbx_validate_close_contact.auth_seq_id_2 -_pdbx_validate_close_contact.PDB_ins_code_2 -_pdbx_validate_close_contact.label_alt_id_2 -_pdbx_validate_close_contact.dist -1 1 O A HOH 523 ? ? O A HOH 549 ? ? 1.97 -2 1 O A HOH 432 ? ? O A HOH 544 ? ? 2.09 -3 1 O A HOH 498 ? ? O A HOH 541 ? ? 2.17 -# -_pdbx_validate_symm_contact.id 1 -_pdbx_validate_symm_contact.PDB_model_num 1 -_pdbx_validate_symm_contact.auth_atom_id_1 O -_pdbx_validate_symm_contact.auth_asym_id_1 A -_pdbx_validate_symm_contact.auth_comp_id_1 HOH -_pdbx_validate_symm_contact.auth_seq_id_1 546 -_pdbx_validate_symm_contact.PDB_ins_code_1 ? -_pdbx_validate_symm_contact.label_alt_id_1 ? -_pdbx_validate_symm_contact.site_symmetry_1 1_555 -_pdbx_validate_symm_contact.auth_atom_id_2 O -_pdbx_validate_symm_contact.auth_asym_id_2 A -_pdbx_validate_symm_contact.auth_comp_id_2 HOH -_pdbx_validate_symm_contact.auth_seq_id_2 572 -_pdbx_validate_symm_contact.PDB_ins_code_2 ? -_pdbx_validate_symm_contact.label_alt_id_2 ? -_pdbx_validate_symm_contact.site_symmetry_2 3_555 -_pdbx_validate_symm_contact.dist 2.13 -# -loop_ -_pdbx_validate_torsion.id -_pdbx_validate_torsion.PDB_model_num -_pdbx_validate_torsion.auth_comp_id -_pdbx_validate_torsion.auth_asym_id -_pdbx_validate_torsion.auth_seq_id -_pdbx_validate_torsion.PDB_ins_code -_pdbx_validate_torsion.label_alt_id -_pdbx_validate_torsion.phi -_pdbx_validate_torsion.psi -1 1 ASP A 63 ? ? -86.79 49.12 -2 1 THR A 170 ? ? -50.68 -79.07 -3 1 PHE A 172 ? ? -32.35 116.07 -# -_pdbx_validate_peptide_omega.id 1 -_pdbx_validate_peptide_omega.PDB_model_num 1 -_pdbx_validate_peptide_omega.auth_comp_id_1 ASN -_pdbx_validate_peptide_omega.auth_asym_id_1 A -_pdbx_validate_peptide_omega.auth_seq_id_1 88 -_pdbx_validate_peptide_omega.PDB_ins_code_1 ? -_pdbx_validate_peptide_omega.label_alt_id_1 ? -_pdbx_validate_peptide_omega.auth_comp_id_2 LEU -_pdbx_validate_peptide_omega.auth_asym_id_2 A -_pdbx_validate_peptide_omega.auth_seq_id_2 89 -_pdbx_validate_peptide_omega.PDB_ins_code_2 ? -_pdbx_validate_peptide_omega.label_alt_id_2 ? -_pdbx_validate_peptide_omega.omega 148.78 -# -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 MET 19 ? A MET 1 -2 1 Y 1 A LEU 280 ? A LEU 262 -3 1 Y 1 A ASP 281 ? A ASP 263 -4 1 Y 1 A HIS 282 ? A HIS 264 -5 1 Y 1 A HIS 283 ? A HIS 265 -6 1 Y 1 A HIS 284 ? A HIS 266 -7 1 Y 1 A HIS 285 ? A HIS 267 -8 1 Y 1 A HIS 286 ? A HIS 268 -9 1 Y 1 A HIS 287 ? A HIS 269 -# -loop_ -_pdbx_entity_instance_feature.ordinal -_pdbx_entity_instance_feature.comp_id -_pdbx_entity_instance_feature.asym_id -_pdbx_entity_instance_feature.seq_num -_pdbx_entity_instance_feature.auth_comp_id -_pdbx_entity_instance_feature.auth_asym_id -_pdbx_entity_instance_feature.auth_seq_num -_pdbx_entity_instance_feature.feature_type -_pdbx_entity_instance_feature.details -1 CA ? ? CA ? ? 'SUBJECT OF INVESTIGATION' ? -2 7ZTVU ? ? 7ZTVU ? ? 'SUBJECT OF INVESTIGATION' ? -# -loop_ -_pdbx_entity_nonpoly.entity_id -_pdbx_entity_nonpoly.name -_pdbx_entity_nonpoly.comp_id -2 'CALCIUM ION' CA -3 '4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID' 7ZTVU -4 water HOH -# -_pdbx_struct_assembly_auth_evidence.id 1 -_pdbx_struct_assembly_auth_evidence.assembly_id 1 -_pdbx_struct_assembly_auth_evidence.experimental_support none -_pdbx_struct_assembly_auth_evidence.details ? -# diff --git a/tests/structure/data/7gsa.bcif b/tests/structure/data/7gsa.bcif new file mode 100644 index 000000000..c1d6f7ba5 Binary files /dev/null and b/tests/structure/data/7gsa.bcif differ diff --git a/tests/structure/data/7gsa.cif b/tests/structure/data/7gsa.cif new file mode 100644 index 000000000..304957694 --- /dev/null +++ b/tests/structure/data/7gsa.cif @@ -0,0 +1,7647 @@ +data_7GSA +# +_entry.id 7GSA +# +_audit_conform.dict_name mmcif_pdbx.dic +_audit_conform.dict_version 5.384 +_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic +# +loop_ +_database_2.database_id +_database_2.database_code +_database_2.pdbx_database_accession +_database_2.pdbx_DOI +PDB 7GSA pdb_00007gsa 10.2210/pdb7gsa/pdb +WWPDB D_1001406575 ? ? +# +_pdbx_audit_revision_history.ordinal 1 +_pdbx_audit_revision_history.data_content_type 'Structure model' +_pdbx_audit_revision_history.major_revision 1 +_pdbx_audit_revision_history.minor_revision 0 +_pdbx_audit_revision_history.revision_date 2024-01-24 +# +_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 ? +# +_pdbx_database_status.entry_id 7GSA +_pdbx_database_status.status_code REL +_pdbx_database_status.status_code_sf REL +_pdbx_database_status.status_code_mr ? +_pdbx_database_status.status_code_cs ? +_pdbx_database_status.recvd_initial_deposition_date 2024-01-03 +_pdbx_database_status.status_code_nmr_data ? +_pdbx_database_status.deposit_site RCSB +_pdbx_database_status.process_site RCSB +_pdbx_database_status.SG_entry ? +_pdbx_database_status.pdb_format_compatible N +_pdbx_database_status.methods_development_category ? +# +_pdbx_contact_author.id 1 +_pdbx_contact_author.email dkeedy@gc.cuny.edu +_pdbx_contact_author.name_first Daniel +_pdbx_contact_author.name_last Keedy +_pdbx_contact_author.role 'principal investigator/group leader' +_pdbx_contact_author.identifier_ORCID 0000-0002-9184-7586 +_pdbx_contact_author.name_mi ? +# +loop_ +_audit_author.name +_audit_author.pdbx_ordinal +'Mehlman, T.' 1 +'Ginn, H.M.' 2 +'Keedy, D.A.' 3 +# +_citation.id primary +_citation.title 'PanDDA Analysis group deposition' +_citation.journal_abbrev 'To Be Published' +_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 0353 +_citation.book_publisher ? +_citation.pdbx_database_id_PubMed ? +_citation.pdbx_database_id_DOI ? +# +loop_ +_citation_author.citation_id +_citation_author.name +_citation_author.identifier_ORCID +_citation_author.ordinal +primary 'Mehlman, T.' ? 1 +primary 'Ginn, H.M.' ? 2 +primary 'Keedy, D.A.' ? 3 +# +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 'Tyrosine-protein phosphatase non-receptor type 1' 37345.562 1 3.1.3.48 C32S/C92V 'catalytic domain' ? +2 non-polymer syn 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL 122.143 1 ? ? ? ? +3 non-polymer syn 'ethyl (3-chlorophenyl)carbamate' 199.634 1 ? ? ? ? +4 water nat water 18.015 246 ? ? ? ? +# +_entity_name_com.entity_id 1 +_entity_name_com.name 'Protein-tyrosine phosphatase 1B,PTP-1B' +# +_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 +;MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRS +YILTQGPLPNTVGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLEL +ENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKD +PSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLEPPPEHIPPPPRPPKRILEPH +N +; +_entity_poly.pdbx_seq_one_letter_code_can +;MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRS +YILTQGPLPNTVGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLEL +ENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKD +PSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLEPPPEHIPPPPRPPKRILEPH +N +; +_entity_poly.pdbx_strand_id A +_entity_poly.pdbx_target_identifier ? +# +loop_ +_pdbx_entity_nonpoly.entity_id +_pdbx_entity_nonpoly.name +_pdbx_entity_nonpoly.comp_id +2 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL TRS +3 'ethyl (3-chlorophenyl)carbamate' A1AA6 +4 water HOH +# +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 GLU n +1 3 MET n +1 4 GLU n +1 5 LYS n +1 6 GLU n +1 7 PHE n +1 8 GLU n +1 9 GLN n +1 10 ILE n +1 11 ASP n +1 12 LYS n +1 13 SER n +1 14 GLY n +1 15 SER n +1 16 TRP n +1 17 ALA n +1 18 ALA n +1 19 ILE n +1 20 TYR n +1 21 GLN n +1 22 ASP n +1 23 ILE n +1 24 ARG n +1 25 HIS n +1 26 GLU n +1 27 ALA n +1 28 SER n +1 29 ASP n +1 30 PHE n +1 31 PRO n +1 32 SER n +1 33 ARG n +1 34 VAL n +1 35 ALA n +1 36 LYS n +1 37 LEU n +1 38 PRO n +1 39 LYS n +1 40 ASN n +1 41 LYS n +1 42 ASN n +1 43 ARG n +1 44 ASN n +1 45 ARG n +1 46 TYR n +1 47 ARG n +1 48 ASP n +1 49 VAL n +1 50 SER n +1 51 PRO n +1 52 PHE n +1 53 ASP n +1 54 HIS n +1 55 SER n +1 56 ARG n +1 57 ILE n +1 58 LYS n +1 59 LEU n +1 60 HIS n +1 61 GLN n +1 62 GLU n +1 63 ASP n +1 64 ASN n +1 65 ASP n +1 66 TYR n +1 67 ILE n +1 68 ASN n +1 69 ALA n +1 70 SER n +1 71 LEU n +1 72 ILE n +1 73 LYS n +1 74 MET n +1 75 GLU n +1 76 GLU n +1 77 ALA n +1 78 GLN n +1 79 ARG n +1 80 SER n +1 81 TYR n +1 82 ILE n +1 83 LEU n +1 84 THR n +1 85 GLN n +1 86 GLY n +1 87 PRO n +1 88 LEU n +1 89 PRO n +1 90 ASN n +1 91 THR n +1 92 VAL n +1 93 GLY n +1 94 HIS n +1 95 PHE n +1 96 TRP n +1 97 GLU n +1 98 MET n +1 99 VAL n +1 100 TRP n +1 101 GLU n +1 102 GLN n +1 103 LYS n +1 104 SER n +1 105 ARG n +1 106 GLY n +1 107 VAL n +1 108 VAL n +1 109 MET n +1 110 LEU n +1 111 ASN n +1 112 ARG n +1 113 VAL n +1 114 MET n +1 115 GLU n +1 116 LYS n +1 117 GLY n +1 118 SER n +1 119 LEU n +1 120 LYS n +1 121 CYS n +1 122 ALA n +1 123 GLN n +1 124 TYR n +1 125 TRP n +1 126 PRO n +1 127 GLN n +1 128 LYS n +1 129 GLU n +1 130 GLU n +1 131 LYS n +1 132 GLU n +1 133 MET n +1 134 ILE n +1 135 PHE n +1 136 GLU n +1 137 ASP n +1 138 THR n +1 139 ASN n +1 140 LEU n +1 141 LYS n +1 142 LEU n +1 143 THR n +1 144 LEU n +1 145 ILE n +1 146 SER n +1 147 GLU n +1 148 ASP n +1 149 ILE n +1 150 LYS n +1 151 SER n +1 152 TYR n +1 153 TYR n +1 154 THR n +1 155 VAL n +1 156 ARG n +1 157 GLN n +1 158 LEU n +1 159 GLU n +1 160 LEU n +1 161 GLU n +1 162 ASN n +1 163 LEU n +1 164 THR n +1 165 THR n +1 166 GLN n +1 167 GLU n +1 168 THR n +1 169 ARG n +1 170 GLU n +1 171 ILE n +1 172 LEU n +1 173 HIS n +1 174 PHE n +1 175 HIS n +1 176 TYR n +1 177 THR n +1 178 THR n +1 179 TRP n +1 180 PRO n +1 181 ASP n +1 182 PHE n +1 183 GLY n +1 184 VAL n +1 185 PRO n +1 186 GLU n +1 187 SER n +1 188 PRO n +1 189 ALA n +1 190 SER n +1 191 PHE n +1 192 LEU n +1 193 ASN n +1 194 PHE n +1 195 LEU n +1 196 PHE n +1 197 LYS n +1 198 VAL n +1 199 ARG n +1 200 GLU n +1 201 SER n +1 202 GLY n +1 203 SER n +1 204 LEU n +1 205 SER n +1 206 PRO n +1 207 GLU n +1 208 HIS n +1 209 GLY n +1 210 PRO n +1 211 VAL n +1 212 VAL n +1 213 VAL n +1 214 HIS n +1 215 CYS n +1 216 SER n +1 217 ALA n +1 218 GLY n +1 219 ILE n +1 220 GLY n +1 221 ARG n +1 222 SER n +1 223 GLY n +1 224 THR n +1 225 PHE n +1 226 CYS n +1 227 LEU n +1 228 ALA n +1 229 ASP n +1 230 THR n +1 231 CYS n +1 232 LEU n +1 233 LEU n +1 234 LEU n +1 235 MET n +1 236 ASP n +1 237 LYS n +1 238 ARG n +1 239 LYS n +1 240 ASP n +1 241 PRO n +1 242 SER n +1 243 SER n +1 244 VAL n +1 245 ASP n +1 246 ILE n +1 247 LYS n +1 248 LYS n +1 249 VAL n +1 250 LEU n +1 251 LEU n +1 252 GLU n +1 253 MET n +1 254 ARG n +1 255 LYS n +1 256 PHE n +1 257 ARG n +1 258 MET n +1 259 GLY n +1 260 LEU n +1 261 ILE n +1 262 GLN n +1 263 THR n +1 264 ALA n +1 265 ASP n +1 266 GLN n +1 267 LEU n +1 268 ARG n +1 269 PHE n +1 270 SER n +1 271 TYR n +1 272 LEU n +1 273 ALA n +1 274 VAL n +1 275 ILE n +1 276 GLU n +1 277 GLY n +1 278 ALA n +1 279 LYS n +1 280 PHE n +1 281 ILE n +1 282 MET n +1 283 GLY n +1 284 ASP n +1 285 SER n +1 286 SER n +1 287 VAL n +1 288 GLN n +1 289 ASP n +1 290 GLN n +1 291 TRP n +1 292 LYS n +1 293 GLU n +1 294 LEU n +1 295 SER n +1 296 HIS n +1 297 GLU n +1 298 ASP n +1 299 LEU n +1 300 GLU n +1 301 PRO n +1 302 PRO n +1 303 PRO n +1 304 GLU n +1 305 HIS n +1 306 ILE n +1 307 PRO n +1 308 PRO n +1 309 PRO n +1 310 PRO n +1 311 ARG n +1 312 PRO n +1 313 PRO n +1 314 LYS n +1 315 ARG n +1 316 ILE n +1 317 LEU n +1 318 GLU n +1 319 PRO n +1 320 HIS n +1 321 ASN 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 'Biological sequence' +_entity_src_gen.pdbx_beg_seq_num 1 +_entity_src_gen.pdbx_end_seq_num 321 +_entity_src_gen.gene_src_common_name human +_entity_src_gen.gene_src_genus ? +_entity_src_gen.pdbx_gene_src_gene 'PTPN1, PTP1B' +_entity_src_gen.gene_src_species ? +_entity_src_gen.gene_src_strain ? +_entity_src_gen.gene_src_tissue ? +_entity_src_gen.gene_src_tissue_fraction ? +_entity_src_gen.gene_src_details ? +_entity_src_gen.pdbx_gene_src_fragment ? +_entity_src_gen.pdbx_gene_src_scientific_name 'Homo sapiens' +_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 9606 +_entity_src_gen.pdbx_gene_src_variant ? +_entity_src_gen.pdbx_gene_src_cell_line ? +_entity_src_gen.pdbx_gene_src_atcc ? +_entity_src_gen.pdbx_gene_src_organ ? +_entity_src_gen.pdbx_gene_src_organelle ? +_entity_src_gen.pdbx_gene_src_cell ? +_entity_src_gen.pdbx_gene_src_cellular_location ? +_entity_src_gen.host_org_common_name ? +_entity_src_gen.pdbx_host_org_scientific_name 'Escherichia coli' +_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 562 +_entity_src_gen.host_org_genus ? +_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 ? +# +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 +A1AA6 non-polymer . 'ethyl (3-chlorophenyl)carbamate' ? 'C9 H10 Cl N O2' 199.634 +ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.093 +ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.209 +ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.118 +ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.103 +CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.158 +GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144 +GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129 +GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067 +HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.162 +HOH non-polymer . WATER ? 'H2 O' 18.015 +ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173 +LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173 +LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195 +MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.211 +PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189 +PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130 +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 +TRS non-polymer . 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL 'TRIS BUFFER' 'C4 H12 N O3 1' 122.143 +TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.189 +VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.146 +# +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 GLU 2 2 2 GLU GLU A . n +A 1 3 MET 3 3 3 MET MET A . n +A 1 4 GLU 4 4 4 GLU GLU A . n +A 1 5 LYS 5 5 5 LYS LYS A . n +A 1 6 GLU 6 6 6 GLU GLU A . n +A 1 7 PHE 7 7 7 PHE PHE A . n +A 1 8 GLU 8 8 8 GLU GLU A . n +A 1 9 GLN 9 9 9 GLN GLN A . n +A 1 10 ILE 10 10 10 ILE ILE A . n +A 1 11 ASP 11 11 11 ASP ASP A . n +A 1 12 LYS 12 12 12 LYS LYS A . n +A 1 13 SER 13 13 13 SER SER A . n +A 1 14 GLY 14 14 14 GLY GLY A . n +A 1 15 SER 15 15 15 SER SER A . n +A 1 16 TRP 16 16 16 TRP TRP A . n +A 1 17 ALA 17 17 17 ALA ALA A . n +A 1 18 ALA 18 18 18 ALA ALA A . n +A 1 19 ILE 19 19 19 ILE ILE A . n +A 1 20 TYR 20 20 20 TYR TYR A . n +A 1 21 GLN 21 21 21 GLN GLN A . n +A 1 22 ASP 22 22 22 ASP ASP A . n +A 1 23 ILE 23 23 23 ILE ILE A . n +A 1 24 ARG 24 24 24 ARG ARG A . n +A 1 25 HIS 25 25 25 HIS HIS A . n +A 1 26 GLU 26 26 26 GLU GLU A . n +A 1 27 ALA 27 27 27 ALA ALA A . n +A 1 28 SER 28 28 28 SER SER A . n +A 1 29 ASP 29 29 29 ASP ASP A . n +A 1 30 PHE 30 30 30 PHE PHE A . n +A 1 31 PRO 31 31 31 PRO PRO A . n +A 1 32 SER 32 32 32 SER SER A . n +A 1 33 ARG 33 33 33 ARG ARG A . n +A 1 34 VAL 34 34 34 VAL VAL A . n +A 1 35 ALA 35 35 35 ALA ALA A . n +A 1 36 LYS 36 36 36 LYS LYS A . n +A 1 37 LEU 37 37 37 LEU LEU A . n +A 1 38 PRO 38 38 38 PRO PRO A . n +A 1 39 LYS 39 39 39 LYS LYS A . n +A 1 40 ASN 40 40 40 ASN ASN A . n +A 1 41 LYS 41 41 41 LYS LYS A . n +A 1 42 ASN 42 42 42 ASN ASN A . n +A 1 43 ARG 43 43 43 ARG ARG A . n +A 1 44 ASN 44 44 44 ASN ASN A . n +A 1 45 ARG 45 45 45 ARG ARG A . n +A 1 46 TYR 46 46 46 TYR TYR A . n +A 1 47 ARG 47 47 47 ARG ARG A . n +A 1 48 ASP 48 48 48 ASP ASP A . n +A 1 49 VAL 49 49 49 VAL VAL A . n +A 1 50 SER 50 50 50 SER SER A . n +A 1 51 PRO 51 51 51 PRO PRO A . n +A 1 52 PHE 52 52 52 PHE PHE A . n +A 1 53 ASP 53 53 53 ASP ASP A . n +A 1 54 HIS 54 54 54 HIS HIS A . n +A 1 55 SER 55 55 55 SER SER A . n +A 1 56 ARG 56 56 56 ARG ARG A . n +A 1 57 ILE 57 57 57 ILE ILE A . n +A 1 58 LYS 58 58 58 LYS LYS A . n +A 1 59 LEU 59 59 59 LEU LEU A . n +A 1 60 HIS 60 60 60 HIS HIS A . n +A 1 61 GLN 61 61 61 GLN GLN A . n +A 1 62 GLU 62 62 62 GLU GLU A . n +A 1 63 ASP 63 63 63 ASP ASP A . n +A 1 64 ASN 64 64 64 ASN ASN A . n +A 1 65 ASP 65 65 65 ASP ASP A . n +A 1 66 TYR 66 66 66 TYR TYR A . n +A 1 67 ILE 67 67 67 ILE ILE A . n +A 1 68 ASN 68 68 68 ASN ASN A . n +A 1 69 ALA 69 69 69 ALA ALA A . n +A 1 70 SER 70 70 70 SER SER A . n +A 1 71 LEU 71 71 71 LEU LEU A . n +A 1 72 ILE 72 72 72 ILE ILE A . n +A 1 73 LYS 73 73 73 LYS LYS A . n +A 1 74 MET 74 74 74 MET MET A . n +A 1 75 GLU 75 75 75 GLU GLU A . n +A 1 76 GLU 76 76 76 GLU GLU A . n +A 1 77 ALA 77 77 77 ALA ALA A . n +A 1 78 GLN 78 78 78 GLN GLN A . n +A 1 79 ARG 79 79 79 ARG ARG A . n +A 1 80 SER 80 80 80 SER SER A . n +A 1 81 TYR 81 81 81 TYR TYR A . n +A 1 82 ILE 82 82 82 ILE ILE A . n +A 1 83 LEU 83 83 83 LEU LEU A . n +A 1 84 THR 84 84 84 THR THR A . n +A 1 85 GLN 85 85 85 GLN GLN A . n +A 1 86 GLY 86 86 86 GLY GLY A . n +A 1 87 PRO 87 87 87 PRO PRO A . n +A 1 88 LEU 88 88 88 LEU LEU A . n +A 1 89 PRO 89 89 89 PRO PRO A . n +A 1 90 ASN 90 90 90 ASN ASN A . n +A 1 91 THR 91 91 91 THR THR A . n +A 1 92 VAL 92 92 92 VAL VAL A . n +A 1 93 GLY 93 93 93 GLY GLY A . n +A 1 94 HIS 94 94 94 HIS HIS A . n +A 1 95 PHE 95 95 95 PHE PHE A . n +A 1 96 TRP 96 96 96 TRP TRP A . n +A 1 97 GLU 97 97 97 GLU GLU A . n +A 1 98 MET 98 98 98 MET MET A . n +A 1 99 VAL 99 99 99 VAL VAL A . n +A 1 100 TRP 100 100 100 TRP TRP A . n +A 1 101 GLU 101 101 101 GLU GLU A . n +A 1 102 GLN 102 102 102 GLN GLN A . n +A 1 103 LYS 103 103 103 LYS LYS A . n +A 1 104 SER 104 104 104 SER SER A . n +A 1 105 ARG 105 105 105 ARG ARG A . n +A 1 106 GLY 106 106 106 GLY GLY A . n +A 1 107 VAL 107 107 107 VAL VAL A . n +A 1 108 VAL 108 108 108 VAL VAL A . n +A 1 109 MET 109 109 109 MET MET A . n +A 1 110 LEU 110 110 110 LEU LEU A . n +A 1 111 ASN 111 111 111 ASN ASN A . n +A 1 112 ARG 112 112 112 ARG ARG A . n +A 1 113 VAL 113 113 113 VAL VAL A . n +A 1 114 MET 114 114 114 MET MET A . n +A 1 115 GLU 115 115 115 GLU GLU A . n +A 1 116 LYS 116 116 116 LYS LYS A . n +A 1 117 GLY 117 117 117 GLY GLY A . n +A 1 118 SER 118 118 118 SER SER A . n +A 1 119 LEU 119 119 119 LEU LEU A . n +A 1 120 LYS 120 120 120 LYS LYS A . n +A 1 121 CYS 121 121 121 CYS CYS A . n +A 1 122 ALA 122 122 122 ALA ALA A . n +A 1 123 GLN 123 123 123 GLN GLN A . n +A 1 124 TYR 124 124 124 TYR TYR A . n +A 1 125 TRP 125 125 125 TRP TRP A . n +A 1 126 PRO 126 126 126 PRO PRO A . n +A 1 127 GLN 127 127 127 GLN GLN A . n +A 1 128 LYS 128 128 128 LYS LYS A . n +A 1 129 GLU 129 129 129 GLU GLU A . n +A 1 130 GLU 130 130 130 GLU GLU A . n +A 1 131 LYS 131 131 131 LYS LYS A . n +A 1 132 GLU 132 132 132 GLU GLU A . n +A 1 133 MET 133 133 133 MET MET A . n +A 1 134 ILE 134 134 134 ILE ILE A . n +A 1 135 PHE 135 135 135 PHE PHE A . n +A 1 136 GLU 136 136 136 GLU GLU A . n +A 1 137 ASP 137 137 137 ASP ASP A . n +A 1 138 THR 138 138 138 THR THR A . n +A 1 139 ASN 139 139 139 ASN ASN A . n +A 1 140 LEU 140 140 140 LEU LEU A . n +A 1 141 LYS 141 141 141 LYS LYS A . n +A 1 142 LEU 142 142 142 LEU LEU A . n +A 1 143 THR 143 143 143 THR THR A . n +A 1 144 LEU 144 144 144 LEU LEU A . n +A 1 145 ILE 145 145 145 ILE ILE A . n +A 1 146 SER 146 146 146 SER SER A . n +A 1 147 GLU 147 147 147 GLU GLU A . n +A 1 148 ASP 148 148 148 ASP ASP A . n +A 1 149 ILE 149 149 149 ILE ILE A . n +A 1 150 LYS 150 150 150 LYS LYS A . n +A 1 151 SER 151 151 151 SER SER A . n +A 1 152 TYR 152 152 152 TYR TYR A . n +A 1 153 TYR 153 153 153 TYR TYR A . n +A 1 154 THR 154 154 154 THR THR A . n +A 1 155 VAL 155 155 155 VAL VAL A . n +A 1 156 ARG 156 156 156 ARG ARG A . n +A 1 157 GLN 157 157 157 GLN GLN A . n +A 1 158 LEU 158 158 158 LEU LEU A . n +A 1 159 GLU 159 159 159 GLU GLU A . n +A 1 160 LEU 160 160 160 LEU LEU A . n +A 1 161 GLU 161 161 161 GLU GLU A . n +A 1 162 ASN 162 162 162 ASN ASN A . n +A 1 163 LEU 163 163 163 LEU LEU A . n +A 1 164 THR 164 164 164 THR THR A . n +A 1 165 THR 165 165 165 THR THR A . n +A 1 166 GLN 166 166 166 GLN GLN A . n +A 1 167 GLU 167 167 167 GLU GLU A . n +A 1 168 THR 168 168 168 THR THR A . n +A 1 169 ARG 169 169 169 ARG ARG A . n +A 1 170 GLU 170 170 170 GLU GLU A . n +A 1 171 ILE 171 171 171 ILE ILE A . n +A 1 172 LEU 172 172 172 LEU LEU A . n +A 1 173 HIS 173 173 173 HIS HIS A . n +A 1 174 PHE 174 174 174 PHE PHE A . n +A 1 175 HIS 175 175 175 HIS HIS A . n +A 1 176 TYR 176 176 176 TYR TYR A . n +A 1 177 THR 177 177 177 THR THR A . n +A 1 178 THR 178 178 178 THR THR A . n +A 1 179 TRP 179 179 179 TRP TRP A . n +A 1 180 PRO 180 180 180 PRO PRO A . n +A 1 181 ASP 181 181 181 ASP ASP A . n +A 1 182 PHE 182 182 182 PHE PHE A . n +A 1 183 GLY 183 183 183 GLY GLY A . n +A 1 184 VAL 184 184 184 VAL VAL A . n +A 1 185 PRO 185 185 185 PRO PRO A . n +A 1 186 GLU 186 186 186 GLU GLU A . n +A 1 187 SER 187 187 187 SER SER A . n +A 1 188 PRO 188 188 188 PRO PRO A . n +A 1 189 ALA 189 189 189 ALA ALA A . n +A 1 190 SER 190 190 190 SER SER A . n +A 1 191 PHE 191 191 191 PHE PHE A . n +A 1 192 LEU 192 192 192 LEU LEU A . n +A 1 193 ASN 193 193 193 ASN ASN A . n +A 1 194 PHE 194 194 194 PHE PHE A . n +A 1 195 LEU 195 195 195 LEU LEU A . n +A 1 196 PHE 196 196 196 PHE PHE A . n +A 1 197 LYS 197 197 197 LYS LYS A . n +A 1 198 VAL 198 198 198 VAL VAL A . n +A 1 199 ARG 199 199 199 ARG ARG A . n +A 1 200 GLU 200 200 200 GLU GLU A . n +A 1 201 SER 201 201 201 SER SER A . n +A 1 202 GLY 202 202 202 GLY GLY A . n +A 1 203 SER 203 203 203 SER SER A . n +A 1 204 LEU 204 204 204 LEU LEU A . n +A 1 205 SER 205 205 205 SER SER A . n +A 1 206 PRO 206 206 206 PRO PRO A . n +A 1 207 GLU 207 207 207 GLU GLU A . n +A 1 208 HIS 208 208 208 HIS HIS A . n +A 1 209 GLY 209 209 209 GLY GLY A . n +A 1 210 PRO 210 210 210 PRO PRO A . n +A 1 211 VAL 211 211 211 VAL VAL A . n +A 1 212 VAL 212 212 212 VAL VAL A . n +A 1 213 VAL 213 213 213 VAL VAL A . n +A 1 214 HIS 214 214 214 HIS HIS A . n +A 1 215 CYS 215 215 215 CYS CYS A . n +A 1 216 SER 216 216 216 SER SER A . n +A 1 217 ALA 217 217 217 ALA ALA A . n +A 1 218 GLY 218 218 218 GLY GLY A . n +A 1 219 ILE 219 219 219 ILE ILE A . n +A 1 220 GLY 220 220 220 GLY GLY A . n +A 1 221 ARG 221 221 221 ARG ARG A . n +A 1 222 SER 222 222 222 SER SER A . n +A 1 223 GLY 223 223 223 GLY GLY A . n +A 1 224 THR 224 224 224 THR THR A . n +A 1 225 PHE 225 225 225 PHE PHE A . n +A 1 226 CYS 226 226 226 CYS CYS A . n +A 1 227 LEU 227 227 227 LEU LEU A . n +A 1 228 ALA 228 228 228 ALA ALA A . n +A 1 229 ASP 229 229 229 ASP ASP A . n +A 1 230 THR 230 230 230 THR THR A . n +A 1 231 CYS 231 231 231 CYS CYS A . n +A 1 232 LEU 232 232 232 LEU LEU A . n +A 1 233 LEU 233 233 233 LEU LEU A . n +A 1 234 LEU 234 234 234 LEU LEU A . n +A 1 235 MET 235 235 235 MET MET A . n +A 1 236 ASP 236 236 236 ASP ASP A . n +A 1 237 LYS 237 237 237 LYS LYS A . n +A 1 238 ARG 238 238 238 ARG ARG A . n +A 1 239 LYS 239 239 239 LYS LYS A . n +A 1 240 ASP 240 240 240 ASP ASP A . n +A 1 241 PRO 241 241 241 PRO PRO A . n +A 1 242 SER 242 242 242 SER SER A . n +A 1 243 SER 243 243 243 SER SER A . n +A 1 244 VAL 244 244 244 VAL VAL A . n +A 1 245 ASP 245 245 245 ASP ASP A . n +A 1 246 ILE 246 246 246 ILE ILE A . n +A 1 247 LYS 247 247 247 LYS LYS A . n +A 1 248 LYS 248 248 248 LYS LYS A . n +A 1 249 VAL 249 249 249 VAL VAL A . n +A 1 250 LEU 250 250 250 LEU LEU A . n +A 1 251 LEU 251 251 251 LEU LEU A . n +A 1 252 GLU 252 252 252 GLU GLU A . n +A 1 253 MET 253 253 253 MET MET A . n +A 1 254 ARG 254 254 254 ARG ARG A . n +A 1 255 LYS 255 255 255 LYS LYS A . n +A 1 256 PHE 256 256 256 PHE PHE A . n +A 1 257 ARG 257 257 257 ARG ARG A . n +A 1 258 MET 258 258 258 MET MET A . n +A 1 259 GLY 259 259 259 GLY GLY A . n +A 1 260 LEU 260 260 260 LEU LEU A . n +A 1 261 ILE 261 261 261 ILE ILE A . n +A 1 262 GLN 262 262 262 GLN GLN A . n +A 1 263 THR 263 263 263 THR THR A . n +A 1 264 ALA 264 264 264 ALA ALA A . n +A 1 265 ASP 265 265 265 ASP ASP A . n +A 1 266 GLN 266 266 266 GLN GLN A . n +A 1 267 LEU 267 267 267 LEU LEU A . n +A 1 268 ARG 268 268 268 ARG ARG A . n +A 1 269 PHE 269 269 269 PHE PHE A . n +A 1 270 SER 270 270 270 SER SER A . n +A 1 271 TYR 271 271 271 TYR TYR A . n +A 1 272 LEU 272 272 272 LEU LEU A . n +A 1 273 ALA 273 273 273 ALA ALA A . n +A 1 274 VAL 274 274 274 VAL VAL A . n +A 1 275 ILE 275 275 275 ILE ILE A . n +A 1 276 GLU 276 276 276 GLU GLU A . n +A 1 277 GLY 277 277 277 GLY GLY A . n +A 1 278 ALA 278 278 278 ALA ALA A . n +A 1 279 LYS 279 279 279 LYS LYS A . n +A 1 280 PHE 280 280 280 PHE PHE A . n +A 1 281 ILE 281 281 281 ILE ILE A . n +A 1 282 MET 282 282 282 MET MET A . n +A 1 283 GLY 283 283 283 GLY GLY A . n +A 1 284 ASP 284 284 284 ASP ASP A . n +A 1 285 SER 285 285 ? ? ? A . n +A 1 286 SER 286 286 ? ? ? A . n +A 1 287 VAL 287 287 ? ? ? A . n +A 1 288 GLN 288 288 ? ? ? A . n +A 1 289 ASP 289 289 ? ? ? A . n +A 1 290 GLN 290 290 ? ? ? A . n +A 1 291 TRP 291 291 ? ? ? A . n +A 1 292 LYS 292 292 ? ? ? A . n +A 1 293 GLU 293 293 ? ? ? A . n +A 1 294 LEU 294 294 ? ? ? A . n +A 1 295 SER 295 295 ? ? ? A . n +A 1 296 HIS 296 296 ? ? ? A . n +A 1 297 GLU 297 297 ? ? ? A . n +A 1 298 ASP 298 298 ? ? ? A . n +A 1 299 LEU 299 299 ? ? ? A . n +A 1 300 GLU 300 300 ? ? ? A . n +A 1 301 PRO 301 301 ? ? ? A . n +A 1 302 PRO 302 302 ? ? ? A . n +A 1 303 PRO 303 303 ? ? ? A . n +A 1 304 GLU 304 304 ? ? ? A . n +A 1 305 HIS 305 305 ? ? ? A . n +A 1 306 ILE 306 306 ? ? ? A . n +A 1 307 PRO 307 307 ? ? ? A . n +A 1 308 PRO 308 308 ? ? ? A . n +A 1 309 PRO 309 309 ? ? ? A . n +A 1 310 PRO 310 310 ? ? ? A . n +A 1 311 ARG 311 311 ? ? ? A . n +A 1 312 PRO 312 312 ? ? ? A . n +A 1 313 PRO 313 313 ? ? ? A . n +A 1 314 LYS 314 314 ? ? ? A . n +A 1 315 ARG 315 315 ? ? ? A . n +A 1 316 ILE 316 316 ? ? ? A . n +A 1 317 LEU 317 317 ? ? ? A . n +A 1 318 GLU 318 318 ? ? ? A . n +A 1 319 PRO 319 319 ? ? ? A . n +A 1 320 HIS 320 320 ? ? ? A . n +A 1 321 ASN 321 321 ? ? ? 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 TRS 1 401 500 TRS TRS A . +C 3 A1AA6 1 402 301 A1AA6 LIG A . +D 4 HOH 1 501 692 HOH HOH A . +D 4 HOH 2 502 576 HOH HOH A . +D 4 HOH 3 503 632 HOH HOH A . +D 4 HOH 4 504 634 HOH HOH A . +D 4 HOH 5 505 696 HOH HOH A . +D 4 HOH 6 506 678 HOH HOH A . +D 4 HOH 7 507 621 HOH HOH A . +D 4 HOH 8 508 566 HOH HOH A . +D 4 HOH 9 509 673 HOH HOH A . +D 4 HOH 10 510 654 HOH HOH A . +D 4 HOH 11 511 538 HOH HOH A . +D 4 HOH 12 512 517 HOH HOH A . +D 4 HOH 13 513 589 HOH HOH A . +D 4 HOH 14 514 689 HOH HOH A . +D 4 HOH 15 515 419 HOH HOH A . +D 4 HOH 16 516 482 HOH HOH A . +D 4 HOH 17 517 423 HOH HOH A . +D 4 HOH 18 518 664 HOH HOH A . +D 4 HOH 19 519 470 HOH HOH A . +D 4 HOH 20 520 421 HOH HOH A . +D 4 HOH 21 521 569 HOH HOH A . +D 4 HOH 22 522 524 HOH HOH A . +D 4 HOH 23 523 491 HOH HOH A . +D 4 HOH 24 524 435 HOH HOH A . +D 4 HOH 25 525 688 HOH HOH A . +D 4 HOH 26 526 704 HOH HOH A . +D 4 HOH 27 527 628 HOH HOH A . +D 4 HOH 28 528 611 HOH HOH A . +D 4 HOH 29 529 464 HOH HOH A . +D 4 HOH 30 530 436 HOH HOH A . +D 4 HOH 31 531 627 HOH HOH A . +D 4 HOH 32 532 461 HOH HOH A . +D 4 HOH 33 533 448 HOH HOH A . +D 4 HOH 34 534 465 HOH HOH A . +D 4 HOH 35 535 695 HOH HOH A . +D 4 HOH 36 536 693 HOH HOH A . +D 4 HOH 37 537 507 HOH HOH A . +D 4 HOH 38 538 658 HOH HOH A . +D 4 HOH 39 539 501 HOH HOH A . +D 4 HOH 40 540 443 HOH HOH A . +D 4 HOH 41 541 685 HOH HOH A . +D 4 HOH 42 542 536 HOH HOH A . +D 4 HOH 43 543 414 HOH HOH A . +D 4 HOH 44 544 450 HOH HOH A . +D 4 HOH 45 545 577 HOH HOH A . +D 4 HOH 46 546 631 HOH HOH A . +D 4 HOH 47 547 441 HOH HOH A . +D 4 HOH 48 548 449 HOH HOH A . +D 4 HOH 49 549 429 HOH HOH A . +D 4 HOH 50 550 406 HOH HOH A . +D 4 HOH 51 551 497 HOH HOH A . +D 4 HOH 52 552 683 HOH HOH A . +D 4 HOH 53 553 402 HOH HOH A . +D 4 HOH 54 554 434 HOH HOH A . +D 4 HOH 55 555 698 HOH HOH A . +D 4 HOH 56 556 405 HOH HOH A . +D 4 HOH 57 557 677 HOH HOH A . +D 4 HOH 58 558 413 HOH HOH A . +D 4 HOH 59 559 452 HOH HOH A . +D 4 HOH 60 560 666 HOH HOH A . +D 4 HOH 61 561 407 HOH HOH A . +D 4 HOH 62 562 466 HOH HOH A . +D 4 HOH 63 563 411 HOH HOH A . +D 4 HOH 64 564 431 HOH HOH A . +D 4 HOH 65 565 479 HOH HOH A . +D 4 HOH 66 566 587 HOH HOH A . +D 4 HOH 67 567 481 HOH HOH A . +D 4 HOH 68 568 540 HOH HOH A . +D 4 HOH 69 569 430 HOH HOH A . +D 4 HOH 70 570 559 HOH HOH A . +D 4 HOH 71 571 493 HOH HOH A . +D 4 HOH 72 572 660 HOH HOH A . +D 4 HOH 73 573 426 HOH HOH A . +D 4 HOH 74 574 533 HOH HOH A . +D 4 HOH 75 575 504 HOH HOH A . +D 4 HOH 76 576 549 HOH HOH A . +D 4 HOH 77 577 619 HOH HOH A . +D 4 HOH 78 578 556 HOH HOH A . +D 4 HOH 79 579 580 HOH HOH A . +D 4 HOH 80 580 427 HOH HOH A . +D 4 HOH 81 581 700 HOH HOH A . +D 4 HOH 82 582 409 HOH HOH A . +D 4 HOH 83 583 460 HOH HOH A . +D 4 HOH 84 584 509 HOH HOH A . +D 4 HOH 85 585 417 HOH HOH A . +D 4 HOH 86 586 625 HOH HOH A . +D 4 HOH 87 587 447 HOH HOH A . +D 4 HOH 88 588 552 HOH HOH A . +D 4 HOH 89 589 410 HOH HOH A . +D 4 HOH 90 590 519 HOH HOH A . +D 4 HOH 91 591 412 HOH HOH A . +D 4 HOH 92 592 415 HOH HOH A . +D 4 HOH 93 593 590 HOH HOH A . +D 4 HOH 94 594 408 HOH HOH A . +D 4 HOH 95 595 635 HOH HOH A . +D 4 HOH 96 596 528 HOH HOH A . +D 4 HOH 97 597 575 HOH HOH A . +D 4 HOH 98 598 467 HOH HOH A . +D 4 HOH 99 599 446 HOH HOH A . +D 4 HOH 100 600 581 HOH HOH A . +D 4 HOH 101 601 444 HOH HOH A . +D 4 HOH 102 602 437 HOH HOH A . +D 4 HOH 103 603 486 HOH HOH A . +D 4 HOH 104 604 522 HOH HOH A . +D 4 HOH 105 605 520 HOH HOH A . +D 4 HOH 106 606 605 HOH HOH A . +D 4 HOH 107 607 475 HOH HOH A . +D 4 HOH 108 608 636 HOH HOH A . +D 4 HOH 109 609 404 HOH HOH A . +D 4 HOH 110 610 503 HOH HOH A . +D 4 HOH 111 611 403 HOH HOH A . +D 4 HOH 112 612 455 HOH HOH A . +D 4 HOH 113 613 440 HOH HOH A . +D 4 HOH 114 614 459 HOH HOH A . +D 4 HOH 115 615 496 HOH HOH A . +D 4 HOH 116 616 424 HOH HOH A . +D 4 HOH 117 617 668 HOH HOH A . +D 4 HOH 118 618 672 HOH HOH A . +D 4 HOH 119 619 539 HOH HOH A . +D 4 HOH 120 620 530 HOH HOH A . +D 4 HOH 121 621 554 HOH HOH A . +D 4 HOH 122 622 420 HOH HOH A . +D 4 HOH 123 623 468 HOH HOH A . +D 4 HOH 124 624 451 HOH HOH A . +D 4 HOH 125 625 561 HOH HOH A . +D 4 HOH 126 626 546 HOH HOH A . +D 4 HOH 127 627 489 HOH HOH A . +D 4 HOH 128 628 418 HOH HOH A . +D 4 HOH 129 629 638 HOH HOH A . +D 4 HOH 130 630 699 HOH HOH A . +D 4 HOH 131 631 416 HOH HOH A . +D 4 HOH 132 632 669 HOH HOH A . +D 4 HOH 133 633 439 HOH HOH A . +D 4 HOH 134 634 697 HOH HOH A . +D 4 HOH 135 635 553 HOH HOH A . +D 4 HOH 136 636 438 HOH HOH A . +D 4 HOH 137 637 527 HOH HOH A . +D 4 HOH 138 638 492 HOH HOH A . +D 4 HOH 139 639 463 HOH HOH A . +D 4 HOH 140 640 526 HOH HOH A . +D 4 HOH 141 641 474 HOH HOH A . +D 4 HOH 142 642 602 HOH HOH A . +D 4 HOH 143 643 616 HOH HOH A . +D 4 HOH 144 644 484 HOH HOH A . +D 4 HOH 145 645 456 HOH HOH A . +D 4 HOH 146 646 422 HOH HOH A . +D 4 HOH 147 647 676 HOH HOH A . +D 4 HOH 148 648 543 HOH HOH A . +D 4 HOH 149 649 505 HOH HOH A . +D 4 HOH 150 650 521 HOH HOH A . +D 4 HOH 151 651 684 HOH HOH A . +D 4 HOH 152 652 513 HOH HOH A . +D 4 HOH 153 653 563 HOH HOH A . +D 4 HOH 154 654 656 HOH HOH A . +D 4 HOH 155 655 458 HOH HOH A . +D 4 HOH 156 656 477 HOH HOH A . +D 4 HOH 157 657 454 HOH HOH A . +D 4 HOH 158 658 498 HOH HOH A . +D 4 HOH 159 659 551 HOH HOH A . +D 4 HOH 160 660 562 HOH HOH A . +D 4 HOH 161 661 442 HOH HOH A . +D 4 HOH 162 662 476 HOH HOH A . +D 4 HOH 163 663 457 HOH HOH A . +D 4 HOH 164 664 657 HOH HOH A . +D 4 HOH 165 665 488 HOH HOH A . +D 4 HOH 166 666 594 HOH HOH A . +D 4 HOH 167 667 535 HOH HOH A . +D 4 HOH 168 668 472 HOH HOH A . +D 4 HOH 169 669 648 HOH HOH A . +D 4 HOH 170 670 702 HOH HOH A . +D 4 HOH 171 671 478 HOH HOH A . +D 4 HOH 172 672 703 HOH HOH A . +D 4 HOH 173 673 506 HOH HOH A . +D 4 HOH 174 674 675 HOH HOH A . +D 4 HOH 175 675 618 HOH HOH A . +D 4 HOH 176 676 490 HOH HOH A . +D 4 HOH 177 677 514 HOH HOH A . +D 4 HOH 178 678 652 HOH HOH A . +D 4 HOH 179 679 646 HOH HOH A . +D 4 HOH 180 680 624 HOH HOH A . +D 4 HOH 181 681 432 HOH HOH A . +D 4 HOH 182 682 510 HOH HOH A . +D 4 HOH 183 683 653 HOH HOH A . +D 4 HOH 184 684 502 HOH HOH A . +D 4 HOH 185 685 637 HOH HOH A . +D 4 HOH 186 686 633 HOH HOH A . +D 4 HOH 187 687 567 HOH HOH A . +D 4 HOH 188 688 665 HOH HOH A . +D 4 HOH 189 689 469 HOH HOH A . +D 4 HOH 190 690 701 HOH HOH A . +D 4 HOH 191 691 659 HOH HOH A . +D 4 HOH 192 692 523 HOH HOH A . +D 4 HOH 193 693 647 HOH HOH A . +D 4 HOH 194 694 614 HOH HOH A . +D 4 HOH 195 695 565 HOH HOH A . +D 4 HOH 196 696 690 HOH HOH A . +D 4 HOH 197 697 687 HOH HOH A . +D 4 HOH 198 698 560 HOH HOH A . +D 4 HOH 199 699 694 HOH HOH A . +D 4 HOH 200 700 542 HOH HOH A . +D 4 HOH 201 701 555 HOH HOH A . +D 4 HOH 202 702 597 HOH HOH A . +D 4 HOH 203 703 662 HOH HOH A . +D 4 HOH 204 704 483 HOH HOH A . +D 4 HOH 205 705 661 HOH HOH A . +D 4 HOH 206 706 529 HOH HOH A . +D 4 HOH 207 707 598 HOH HOH A . +D 4 HOH 208 708 453 HOH HOH A . +D 4 HOH 209 709 541 HOH HOH A . +D 4 HOH 210 710 679 HOH HOH A . +D 4 HOH 211 711 433 HOH HOH A . +D 4 HOH 212 712 487 HOH HOH A . +D 4 HOH 213 713 674 HOH HOH A . +D 4 HOH 214 714 617 HOH HOH A . +D 4 HOH 215 715 579 HOH HOH A . +D 4 HOH 216 716 630 HOH HOH A . +D 4 HOH 217 717 574 HOH HOH A . +D 4 HOH 218 718 595 HOH HOH A . +D 4 HOH 219 719 462 HOH HOH A . +D 4 HOH 220 720 639 HOH HOH A . +D 4 HOH 221 721 663 HOH HOH A . +D 4 HOH 222 722 651 HOH HOH A . +D 4 HOH 223 723 670 HOH HOH A . +D 4 HOH 224 724 650 HOH HOH A . +D 4 HOH 225 725 655 HOH HOH A . +D 4 HOH 226 726 649 HOH HOH A . +D 4 HOH 227 727 512 HOH HOH A . +D 4 HOH 228 728 471 HOH HOH A . +D 4 HOH 229 729 681 HOH HOH A . +D 4 HOH 230 730 525 HOH HOH A . +D 4 HOH 231 731 606 HOH HOH A . +D 4 HOH 232 732 645 HOH HOH A . +D 4 HOH 233 733 608 HOH HOH A . +D 4 HOH 234 734 548 HOH HOH A . +D 4 HOH 235 735 671 HOH HOH A . +D 4 HOH 236 736 686 HOH HOH A . +D 4 HOH 237 737 518 HOH HOH A . +D 4 HOH 238 738 682 HOH HOH A . +D 4 HOH 239 739 473 HOH HOH A . +D 4 HOH 240 740 596 HOH HOH A . +D 4 HOH 241 741 578 HOH HOH A . +D 4 HOH 242 742 667 HOH HOH A . +D 4 HOH 243 743 644 HOH HOH A . +D 4 HOH 244 744 643 HOH HOH A . +D 4 HOH 245 745 680 HOH HOH A . +D 4 HOH 246 746 642 HOH HOH A . +# +loop_ +_software.pdbx_ordinal +_software.name +_software.version +_software.date +_software.type +_software.contact_author +_software.contact_author_email +_software.classification +_software.location +_software.language +_software.citation_id +1 REFMAC 5.8.0267 ? program 'Garib N. Murshudov' garib@ysbl.york.ac.uk refinement +http://www.ccp4.ac.uk/dist/html/refmac5.html Fortran_77 ? +2 XSCALE . ? package 'Wolfgang Kabsch' ? 'data scaling' +http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xscale_program.html ? ? +3 PDB_EXTRACT 3.22 'July. 13, 2016' package PDB deposit@deposit.rcsb.org 'data extraction' +http://sw-tools.pdb.org/apps/PDB_EXTRACT/ C++ ? +4 PHASER . ? program 'Randy J. Read' cimr-phaser@lists.cam.ac.uk phasing +http://www-structmed.cimr.cam.ac.uk/phaser/ ? ? +5 XDS . ? package 'Wolfgang Kabsch' ? 'data reduction' +http://homes.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_program.html ? ? +# +_cell.entry_id 7GSA +_cell.length_a 90.025 +_cell.length_b 90.025 +_cell.length_c 106.612 +_cell.angle_alpha 90.000 +_cell.angle_beta 90.000 +_cell.angle_gamma 120.000 +_cell.Z_PDB 6 +_cell.pdbx_unique_axis ? +# +_symmetry.entry_id 7GSA +_symmetry.Int_Tables_number 152 +_symmetry.space_group_name_H-M 'P 31 2 1' +_symmetry.pdbx_full_space_group_name_H-M ? +_symmetry.cell_setting ? +# +_exptl.crystals_number 1 +_exptl.entry_id 7GSA +_exptl.method 'X-RAY DIFFRACTION' +# +_exptl_crystal.id 1 +_exptl_crystal.pdbx_mosaicity ? +_exptl_crystal.pdbx_mosaicity_esd ? +_exptl_crystal.density_Matthews 3.34 +_exptl_crystal.density_diffrn ? +_exptl_crystal.density_meas ? +_exptl_crystal.density_meas_temp ? +_exptl_crystal.density_percent_sol 63.17 +_exptl_crystal.size_max ? +_exptl_crystal.size_mid ? +_exptl_crystal.size_min ? +_exptl_crystal.size_rad ? +_exptl_crystal.description ? +# +_exptl_crystal_grow.crystal_id 1 +_exptl_crystal_grow.method 'VAPOR DIFFUSION, SITTING DROP' +_exptl_crystal_grow.pH 7.5 +_exptl_crystal_grow.temp 277 +_exptl_crystal_grow.pdbx_details +'0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol' +_exptl_crystal_grow.temp_details ? +_exptl_crystal_grow.pdbx_pH_range ? +# +_diffrn.id 1 +_diffrn.ambient_temp 100 +_diffrn.crystal_id 1 +_diffrn.ambient_temp_details ? +# +_diffrn_detector.detector PIXEL +_diffrn_detector.type 'DECTRIS PILATUS 6M' +_diffrn_detector.pdbx_collection_date 2016-09-25 +_diffrn_detector.diffrn_id 1 +_diffrn_detector.details ? +# +_diffrn_radiation.diffrn_id 1 +_diffrn_radiation.wavelength_id 1 +_diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' +_diffrn_radiation.pdbx_monochromatic_or_laue_m_l ? +_diffrn_radiation.monochromator ? +_diffrn_radiation.pdbx_scattering_type x-ray +# +_diffrn_radiation_wavelength.id 1 +_diffrn_radiation_wavelength.wavelength 0.92819 +_diffrn_radiation_wavelength.wt 1.0 +# +_diffrn_source.diffrn_id 1 +_diffrn_source.source SYNCHROTRON +_diffrn_source.type 'DIAMOND BEAMLINE I04-1' +_diffrn_source.pdbx_wavelength_list 0.92819 +_diffrn_source.pdbx_synchrotron_site Diamond +_diffrn_source.pdbx_synchrotron_beamline I04-1 +_diffrn_source.pdbx_wavelength ? +# +_reflns.d_resolution_high 1.720 +_reflns.d_resolution_low 62.932 +_reflns.pdbx_number_measured_all 530495 +_reflns.number_obs 102241 +_reflns.pdbx_Rmerge_I_obs 0.062 +_reflns.pdbx_netI_over_sigmaI 13.670 +_reflns.pdbx_chi_squared 1.221 +_reflns.percent_possible_obs 99.900 +_reflns.observed_criterion_sigma_I -3.000 +_reflns.pdbx_Rrim_I_all 0.070 +_reflns.pdbx_CC_half 0.999 +_reflns.B_iso_Wilson_estimate 37.092 +_reflns.pdbx_diffrn_id 1 +_reflns.pdbx_ordinal 1 +_reflns.entry_id 7GSA +_reflns.observed_criterion_sigma_F ? +_reflns.number_all ? +_reflns.pdbx_Rsym_value ? +_reflns.pdbx_redundancy ? +# +loop_ +_reflns_shell.pdbx_diffrn_id +_reflns_shell.pdbx_ordinal +_reflns_shell.d_res_high +_reflns_shell.d_res_low +_reflns_shell.number_measured_obs +_reflns_shell.number_measured_all +_reflns_shell.number_unique_obs +_reflns_shell.pdbx_rejects +_reflns_shell.Rmerge_I_obs +_reflns_shell.meanI_over_sigI_obs +_reflns_shell.pdbx_Rsym_value +_reflns_shell.pdbx_chi_squared +_reflns_shell.pdbx_redundancy +_reflns_shell.percent_possible_obs +_reflns_shell.pdbx_netI_over_sigmaI_obs +_reflns_shell.number_possible +_reflns_shell.number_unique_all +_reflns_shell.Rmerge_F_all +_reflns_shell.Rmerge_F_obs +_reflns_shell.Rmerge_I_all +_reflns_shell.meanI_over_sigI_all +_reflns_shell.percent_possible_all +_reflns_shell.pdbx_Rrim_I_all +_reflns_shell.pdbx_Rpim_I_all +_reflns_shell.pdbx_CC_half +1 1 1.720 1.830 85631 ? 16476 0 1.136 1.320 ? ? ? ? ? 16562 ? ? ? ? ? 99.500 1.262 ? 0.508 +1 2 1.830 1.950 77312 ? 15590 0 0.627 2.380 ? ? ? ? ? 15604 ? ? ? ? ? 99.900 0.701 ? 0.798 +1 3 1.950 2.110 77271 ? 14472 0 0.350 4.600 ? ? ? ? ? 14479 ? ? ? ? ? 100.000 0.387 ? 0.940 +1 4 2.110 2.310 70444 ? 13312 0 0.203 7.860 ? ? ? ? ? 13320 ? ? ? ? ? 99.900 0.225 ? 0.976 +1 5 2.310 2.580 60913 ? 12052 0 0.118 12.660 ? ? ? ? ? 12053 ? ? ? ? ? 100.000 0.132 ? 0.990 +1 6 2.580 2.980 57488 ? 10596 0 0.074 20.780 ? ? ? ? ? 10600 ? ? ? ? ? 100.000 0.082 ? 0.996 +1 7 2.980 3.650 44950 ? 8954 0 0.044 32.440 ? ? ? ? ? 8957 ? ? ? ? ? 100.000 0.049 ? 0.998 +1 8 3.650 5.150 36622 ? 6961 0 0.032 45.560 ? ? ? ? ? 6961 ? ? ? ? ? 100.000 0.035 ? 0.999 +1 9 5.150 62.932 19864 ? 3828 0 0.026 48.910 ? ? ? ? ? 3831 ? ? ? ? ? 99.900 0.029 ? 0.999 +# +_refine.entry_id 7GSA +_refine.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine.ls_d_res_high 1.7200 +_refine.ls_d_res_low 62.9300 +_refine.pdbx_ls_sigma_F 0.000 +_refine.pdbx_data_cutoff_high_absF ? +_refine.pdbx_data_cutoff_low_absF ? +_refine.ls_percent_reflns_obs 99.8700 +_refine.ls_number_reflns_obs 51199 +_refine.ls_number_reflns_all ? +_refine.pdbx_ls_cross_valid_method THROUGHOUT +_refine.ls_matrix_type ? +_refine.pdbx_R_Free_selection_details RANDOM +_refine.details +'HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY' +_refine.ls_R_factor_all ? +_refine.ls_R_factor_obs 0.1959 +_refine.ls_R_factor_R_work 0.1946 +_refine.ls_wR_factor_R_work ? +_refine.ls_R_factor_R_free 0.2281 +_refine.ls_wR_factor_R_free ? +_refine.ls_percent_reflns_R_free 3.9000 +_refine.ls_number_reflns_R_free 2099 +_refine.ls_number_reflns_R_work ? +_refine.ls_R_factor_R_free_error ? +_refine.B_iso_mean 37.7600 +_refine.solvent_model_param_bsol ? +_refine.solvent_model_param_ksol ? +_refine.pdbx_isotropic_thermal_model ? +_refine.aniso_B[1][1] 0.4800 +_refine.aniso_B[2][2] 0.4800 +_refine.aniso_B[3][3] -1.5500 +_refine.aniso_B[1][2] 0.2400 +_refine.aniso_B[1][3] 0.0000 +_refine.aniso_B[2][3] -0.0000 +_refine.correlation_coeff_Fo_to_Fc 0.9630 +_refine.correlation_coeff_Fo_to_Fc_free 0.9520 +_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.overall_SU_R_free ? +_refine.pdbx_overall_ESU_R 0.0980 +_refine.pdbx_overall_ESU_R_Free 0.0990 +_refine.overall_SU_ML 0.0810 +_refine.overall_SU_B 2.6870 +_refine.solvent_model_details MASK +_refine.pdbx_solvent_vdw_probe_radii 1.2000 +_refine.pdbx_solvent_ion_probe_radii 0.8000 +_refine.pdbx_solvent_shrinkage_radii 0.8000 +_refine.ls_number_parameters ? +_refine.ls_number_restraints ? +_refine.pdbx_starting_model ? +_refine.pdbx_method_to_determine_struct 'MOLECULAR REPLACEMENT' +_refine.pdbx_stereochemistry_target_values 'MAXIMUM LIKELIHOOD' +_refine.pdbx_stereochem_target_val_spec_case ? +_refine.overall_FOM_work_R_set ? +_refine.B_iso_max 147.010 +_refine.B_iso_min 19.240 +_refine.pdbx_overall_phase_error ? +_refine.occupancy_max ? +_refine.occupancy_min ? +_refine.pdbx_diffrn_id 1 +_refine.pdbx_TLS_residual_ADP_flag ? +_refine.pdbx_ls_sigma_I ? +_refine.pdbx_data_cutoff_high_rms_absF ? +_refine.ls_R_factor_R_free_error_details ? +# +_refine_hist.cycle_id final +_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine_hist.d_res_high 1.7200 +_refine_hist.d_res_low 62.9300 +_refine_hist.pdbx_number_atoms_ligand 43 +_refine_hist.number_atoms_solvent 250 +_refine_hist.number_atoms_total 2610 +_refine_hist.pdbx_number_residues_total 284 +_refine_hist.pdbx_B_iso_mean_ligand 47.69 +_refine_hist.pdbx_B_iso_mean_solvent 47.11 +_refine_hist.pdbx_number_atoms_protein 2317 +_refine_hist.pdbx_number_atoms_nucleic_acid 0 +# +loop_ +_refine_ls_restr.pdbx_refine_id +_refine_ls_restr.type +_refine_ls_restr.number +_refine_ls_restr.dev_ideal +_refine_ls_restr.dev_ideal_target +_refine_ls_restr.weight +_refine_ls_restr.pdbx_restraint_function +'X-RAY DIFFRACTION' r_bond_refined_d 4088 0.045 0.028 ? ? +'X-RAY DIFFRACTION' r_bond_other_d 2876 0.001 0.016 ? ? +'X-RAY DIFFRACTION' r_angle_refined_deg 4052 1.649 1.646 ? ? +'X-RAY DIFFRACTION' r_angle_other_deg 6644 1.405 1.587 ? ? +'X-RAY DIFFRACTION' r_dihedral_angle_1_deg 367 6.293 5.000 ? ? +'X-RAY DIFFRACTION' r_dihedral_angle_2_deg 160 31.557 22.188 ? ? +'X-RAY DIFFRACTION' r_dihedral_angle_3_deg 557 15.117 15.000 ? ? +'X-RAY DIFFRACTION' r_dihedral_angle_4_deg 20 21.998 15.000 ? ? +'X-RAY DIFFRACTION' r_chiral_restr 371 0.086 0.200 ? ? +'X-RAY DIFFRACTION' r_gen_planes_refined 3395 0.009 0.020 ? ? +'X-RAY DIFFRACTION' r_gen_planes_other 709 0.001 0.020 ? ? +'X-RAY DIFFRACTION' r_mcbond_it 2066 3.290 3.638 ? ? +'X-RAY DIFFRACTION' r_mcbond_other 2047 3.298 3.621 ? ? +'X-RAY DIFFRACTION' r_mcangle_it 1813 4.274 5.315 ? ? +# +_refine_ls_shell.d_res_high 1.7220 +_refine_ls_shell.d_res_low 1.7670 +_refine_ls_shell.pdbx_total_number_of_bins_used 20 +_refine_ls_shell.percent_reflns_obs 99.1100 +_refine_ls_shell.number_reflns_R_work 3749 +_refine_ls_shell.R_factor_all ? +_refine_ls_shell.R_factor_R_work 0.3330 +_refine_ls_shell.R_factor_R_free 0.4010 +_refine_ls_shell.percent_reflns_R_free ? +_refine_ls_shell.number_reflns_R_free 154 +_refine_ls_shell.R_factor_R_free_error ? +_refine_ls_shell.number_reflns_all 3903 +_refine_ls_shell.number_reflns_obs ? +_refine_ls_shell.pdbx_refine_id 'X-RAY DIFFRACTION' +# +_struct.entry_id 7GSA +_struct.title 'PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000260a' +_struct.pdbx_model_details ? +_struct.pdbx_CASP_flag ? +_struct.pdbx_model_type_details ? +# +_struct_keywords.entry_id 7GSA +_struct_keywords.text +;PanDDA, Diamond I04-1 fragment screening, protein tyrosine phosphatase, PTP, protein tyrosine phosphatase 1B, PTP1B, enzyme, allostery, multiconformer, HYDROLASE +; +_struct_keywords.pdbx_keywords HYDROLASE +# +loop_ +_struct_asym.id +_struct_asym.pdbx_blank_PDB_chainid_flag +_struct_asym.pdbx_modified +_struct_asym.entity_id +_struct_asym.details +A N N 1 ? +B N N 2 ? +C N N 3 ? +D N N 4 ? +# +_struct_ref.id 1 +_struct_ref.db_name UNP +_struct_ref.db_code PTN1_HUMAN +_struct_ref.pdbx_db_accession P18031 +_struct_ref.pdbx_db_isoform ? +_struct_ref.entity_id 1 +_struct_ref.pdbx_seq_one_letter_code +;MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRS +YILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLEL +ENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKD +PSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLEPPPEHIPPPPRPPKRILEPH +N +; +_struct_ref.pdbx_align_begin 1 +# +_struct_ref_seq.align_id 1 +_struct_ref_seq.ref_id 1 +_struct_ref_seq.pdbx_PDB_id_code 7GSA +_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 321 +_struct_ref_seq.pdbx_seq_align_end_ins_code ? +_struct_ref_seq.pdbx_db_accession P18031 +_struct_ref_seq.db_align_beg 1 +_struct_ref_seq.pdbx_db_align_beg_ins_code ? +_struct_ref_seq.db_align_end 321 +_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 321 +# +loop_ +_struct_ref_seq_dif.align_id +_struct_ref_seq_dif.pdbx_pdb_id_code +_struct_ref_seq_dif.mon_id +_struct_ref_seq_dif.pdbx_pdb_strand_id +_struct_ref_seq_dif.seq_num +_struct_ref_seq_dif.pdbx_pdb_ins_code +_struct_ref_seq_dif.pdbx_seq_db_name +_struct_ref_seq_dif.pdbx_seq_db_accession_code +_struct_ref_seq_dif.db_mon_id +_struct_ref_seq_dif.pdbx_seq_db_seq_num +_struct_ref_seq_dif.details +_struct_ref_seq_dif.pdbx_auth_seq_num +_struct_ref_seq_dif.pdbx_ordinal +1 7GSA SER A 32 ? UNP P18031 CYS 32 'engineered mutation' 32 1 +1 7GSA VAL A 92 ? UNP P18031 CYS 92 'engineered mutation' 92 2 +# +_pdbx_struct_assembly.id 1 +_pdbx_struct_assembly.details author_and_software_defined_assembly +_pdbx_struct_assembly.method_details PISA +_pdbx_struct_assembly.oligomeric_details 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_ +_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 AA1 GLU A 2 ? GLY A 14 ? GLU A 2 GLY A 14 1 ? 13 +HELX_P HELX_P2 AA2 SER A 15 ? ALA A 27 ? SER A 15 ALA A 27 1 ? 13 +HELX_P HELX_P3 AA3 SER A 32 ? LEU A 37 ? SER A 32 LEU A 37 1 ? 6 +HELX_P HELX_P4 AA4 PRO A 38 ? ASN A 44 ? PRO A 38 ASN A 44 5 ? 7 +HELX_P HELX_P5 AA5 PHE A 52 ? HIS A 54 ? PHE A 52 HIS A 54 5 ? 3 +HELX_P HELX_P6 AA6 THR A 91 ? GLN A 102 ? THR A 91 GLN A 102 1 ? 12 +HELX_P HELX_P7 AA7 PRO A 188 ? SER A 201 ? PRO A 188 SER A 201 1 ? 14 +HELX_P HELX_P8 AA8 GLY A 220 ? ARG A 238 ? GLY A 220 ARG A 238 1 ? 19 +HELX_P HELX_P9 AA9 ASP A 240 ? VAL A 244 ? ASP A 240 VAL A 244 5 ? 5 +HELX_P HELX_P10 AB1 ASP A 245 ? LYS A 255 ? ASP A 245 LYS A 255 1 ? 11 +HELX_P HELX_P11 AB2 THR A 263 ? LYS A 279 ? THR A 263 LYS A 279 1 ? 17 +# +_struct_conf_type.id HELX_P +_struct_conf_type.criteria ? +_struct_conf_type.reference ? +# +loop_ +_struct_sheet.id +_struct_sheet.type +_struct_sheet.number_strands +_struct_sheet.details +AA1 ? 9 ? +AA2 ? 2 ? +# +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 +AA1 1 2 ? anti-parallel +AA1 2 3 ? anti-parallel +AA1 3 4 ? parallel +AA1 4 5 ? parallel +AA1 5 6 ? parallel +AA1 6 7 ? anti-parallel +AA1 7 8 ? anti-parallel +AA1 8 9 ? anti-parallel +AA2 1 2 ? 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 +AA1 1 ARG A 56 ? LYS A 58 ? ARG A 56 LYS A 58 +AA1 2 TYR A 66 ? MET A 74 ? TYR A 66 MET A 74 +AA1 3 ARG A 79 ? THR A 84 ? ARG A 79 THR A 84 +AA1 4 VAL A 211 ? HIS A 214 ? VAL A 211 HIS A 214 +AA1 5 GLY A 106 ? MET A 109 ? GLY A 106 MET A 109 +AA1 6 THR A 168 ? TYR A 176 ? THR A 168 TYR A 176 +AA1 7 TYR A 153 ? ASN A 162 ? TYR A 153 ASN A 162 +AA1 8 LEU A 140 ? ILE A 149 ? LEU A 140 ILE A 149 +AA1 9 MET A 133 ? PHE A 135 ? MET A 133 PHE A 135 +AA2 1 MET A 114 ? GLU A 115 ? MET A 114 GLU A 115 +AA2 2 SER A 118 ? LEU A 119 ? SER A 118 LEU A 119 +# +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 +AA1 1 2 N ILE A 57 ? N ILE A 57 O ALA A 69 ? O ALA A 69 +AA1 2 3 N ILE A 72 ? N ILE A 72 O TYR A 81 ? O TYR A 81 +AA1 3 4 N ILE A 82 ? N ILE A 82 O VAL A 213 ? O VAL A 213 +AA1 4 5 O VAL A 212 ? O VAL A 212 N VAL A 108 ? N VAL A 108 +AA1 5 6 N VAL A 107 ? N VAL A 107 O PHE A 174 ? O PHE A 174 +AA1 6 7 O ARG A 169 ? O ARG A 169 N LEU A 160 ? N LEU A 160 +AA1 7 8 O GLU A 161 ? O GLU A 161 N LYS A 141 ? N LYS A 141 +AA1 8 9 O LEU A 140 ? O LEU A 140 N PHE A 135 ? N PHE A 135 +AA2 1 2 N GLU A 115 ? N GLU A 115 O SER A 118 ? O SER A 118 +# +loop_ +_pdbx_validate_close_contact.id +_pdbx_validate_close_contact.PDB_model_num +_pdbx_validate_close_contact.auth_atom_id_1 +_pdbx_validate_close_contact.auth_asym_id_1 +_pdbx_validate_close_contact.auth_comp_id_1 +_pdbx_validate_close_contact.auth_seq_id_1 +_pdbx_validate_close_contact.PDB_ins_code_1 +_pdbx_validate_close_contact.label_alt_id_1 +_pdbx_validate_close_contact.auth_atom_id_2 +_pdbx_validate_close_contact.auth_asym_id_2 +_pdbx_validate_close_contact.auth_comp_id_2 +_pdbx_validate_close_contact.auth_seq_id_2 +_pdbx_validate_close_contact.PDB_ins_code_2 +_pdbx_validate_close_contact.label_alt_id_2 +_pdbx_validate_close_contact.dist +1 1 HE21 A GLN 61 ? ? O A HOH 501 ? ? 1.15 +2 1 NE2 A GLN 61 ? ? O A HOH 501 ? ? 1.34 +3 1 HE22 A GLN 61 ? ? O A HOH 501 ? ? 1.44 +4 1 HZ2 A LYS 128 ? ? O A HOH 505 ? ? 1.48 +5 1 OE1 A GLU 76 ? ? HH21 A ARG 238 ? ? 1.56 +6 1 OE1 A GLU 200 ? ? O A HOH 503 ? ? 1.87 +7 1 OD1 A ASN 193 ? ? O A HOH 504 ? ? 1.90 +8 1 NZ A LYS 128 ? ? O A HOH 505 ? ? 1.90 +9 1 OE1 A GLU 170 ? ? O A HOH 506 ? ? 2.17 +# +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 OE2 A GLU 130 ? ? 1_555 HO2 A TRS 401 ? ? 4_565 1.33 +2 1 OE2 A GLU 130 ? ? 1_555 O2 A TRS 401 ? ? 4_565 1.72 +# +_pdbx_validate_rmsd_bond.id 1 +_pdbx_validate_rmsd_bond.PDB_model_num 1 +_pdbx_validate_rmsd_bond.auth_atom_id_1 CD +_pdbx_validate_rmsd_bond.auth_asym_id_1 A +_pdbx_validate_rmsd_bond.auth_comp_id_1 GLU +_pdbx_validate_rmsd_bond.auth_seq_id_1 252 +_pdbx_validate_rmsd_bond.PDB_ins_code_1 ? +_pdbx_validate_rmsd_bond.label_alt_id_1 ? +_pdbx_validate_rmsd_bond.auth_atom_id_2 OE2 +_pdbx_validate_rmsd_bond.auth_asym_id_2 A +_pdbx_validate_rmsd_bond.auth_comp_id_2 GLU +_pdbx_validate_rmsd_bond.auth_seq_id_2 252 +_pdbx_validate_rmsd_bond.PDB_ins_code_2 ? +_pdbx_validate_rmsd_bond.label_alt_id_2 ? +_pdbx_validate_rmsd_bond.bond_value 1.182 +_pdbx_validate_rmsd_bond.bond_target_value 1.252 +_pdbx_validate_rmsd_bond.bond_deviation -0.070 +_pdbx_validate_rmsd_bond.bond_standard_deviation 0.011 +_pdbx_validate_rmsd_bond.linker_flag N +# +loop_ +_pdbx_validate_rmsd_angle.id +_pdbx_validate_rmsd_angle.PDB_model_num +_pdbx_validate_rmsd_angle.auth_atom_id_1 +_pdbx_validate_rmsd_angle.auth_asym_id_1 +_pdbx_validate_rmsd_angle.auth_comp_id_1 +_pdbx_validate_rmsd_angle.auth_seq_id_1 +_pdbx_validate_rmsd_angle.PDB_ins_code_1 +_pdbx_validate_rmsd_angle.label_alt_id_1 +_pdbx_validate_rmsd_angle.auth_atom_id_2 +_pdbx_validate_rmsd_angle.auth_asym_id_2 +_pdbx_validate_rmsd_angle.auth_comp_id_2 +_pdbx_validate_rmsd_angle.auth_seq_id_2 +_pdbx_validate_rmsd_angle.PDB_ins_code_2 +_pdbx_validate_rmsd_angle.label_alt_id_2 +_pdbx_validate_rmsd_angle.auth_atom_id_3 +_pdbx_validate_rmsd_angle.auth_asym_id_3 +_pdbx_validate_rmsd_angle.auth_comp_id_3 +_pdbx_validate_rmsd_angle.auth_seq_id_3 +_pdbx_validate_rmsd_angle.PDB_ins_code_3 +_pdbx_validate_rmsd_angle.label_alt_id_3 +_pdbx_validate_rmsd_angle.angle_value +_pdbx_validate_rmsd_angle.angle_target_value +_pdbx_validate_rmsd_angle.angle_deviation +_pdbx_validate_rmsd_angle.angle_standard_deviation +_pdbx_validate_rmsd_angle.linker_flag +1 1 CA A VAL 213 ? ? CB A VAL 213 ? ? CG2 A VAL 213 ? ? 121.08 110.90 10.18 1.50 N +2 1 NE A ARG 257 ? ? CZ A ARG 257 ? ? NH1 A ARG 257 ? ? 123.77 120.30 3.47 0.50 N +# +loop_ +_pdbx_validate_torsion.id +_pdbx_validate_torsion.PDB_model_num +_pdbx_validate_torsion.auth_comp_id +_pdbx_validate_torsion.auth_asym_id +_pdbx_validate_torsion.auth_seq_id +_pdbx_validate_torsion.PDB_ins_code +_pdbx_validate_torsion.label_alt_id +_pdbx_validate_torsion.phi +_pdbx_validate_torsion.psi +1 1 GLU A 2 ? ? -33.01 121.53 +2 1 ASP A 63 ? ? -49.22 -77.70 +3 1 CYS A 215 ? ? -131.69 -134.74 +4 1 ILE A 219 ? ? -135.12 -30.44 +5 1 ILE A 261 ? ? 74.58 108.19 +6 1 PHE A 280 ? ? 88.71 -14.28 +7 1 MET A 282 ? ? -100.00 -96.75 +# +_phasing.method MR +# +_pdbx_entry_details.entry_id 7GSA +_pdbx_entry_details.compound_details ? +_pdbx_entry_details.source_details ? +_pdbx_entry_details.nonpolymer_details ? +_pdbx_entry_details.sequence_details ? +_pdbx_entry_details.has_ligand_of_interest Y +# +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 SER 285 ? A SER 285 +2 1 Y 1 A SER 286 ? A SER 286 +3 1 Y 1 A VAL 287 ? A VAL 287 +4 1 Y 1 A GLN 288 ? A GLN 288 +5 1 Y 1 A ASP 289 ? A ASP 289 +6 1 Y 1 A GLN 290 ? A GLN 290 +7 1 Y 1 A TRP 291 ? A TRP 291 +8 1 Y 1 A LYS 292 ? A LYS 292 +9 1 Y 1 A GLU 293 ? A GLU 293 +10 1 Y 1 A LEU 294 ? A LEU 294 +11 1 Y 1 A SER 295 ? A SER 295 +12 1 Y 1 A HIS 296 ? A HIS 296 +13 1 Y 1 A GLU 297 ? A GLU 297 +14 1 Y 1 A ASP 298 ? A ASP 298 +15 1 Y 1 A LEU 299 ? A LEU 299 +16 1 Y 1 A GLU 300 ? A GLU 300 +17 1 Y 1 A PRO 301 ? A PRO 301 +18 1 Y 1 A PRO 302 ? A PRO 302 +19 1 Y 1 A PRO 303 ? A PRO 303 +20 1 Y 1 A GLU 304 ? A GLU 304 +21 1 Y 1 A HIS 305 ? A HIS 305 +22 1 Y 1 A ILE 306 ? A ILE 306 +23 1 Y 1 A PRO 307 ? A PRO 307 +24 1 Y 1 A PRO 308 ? A PRO 308 +25 1 Y 1 A PRO 309 ? A PRO 309 +26 1 Y 1 A PRO 310 ? A PRO 310 +27 1 Y 1 A ARG 311 ? A ARG 311 +28 1 Y 1 A PRO 312 ? A PRO 312 +29 1 Y 1 A PRO 313 ? A PRO 313 +30 1 Y 1 A LYS 314 ? A LYS 314 +31 1 Y 1 A ARG 315 ? A ARG 315 +32 1 Y 1 A ILE 316 ? A ILE 316 +33 1 Y 1 A LEU 317 ? A LEU 317 +34 1 Y 1 A GLU 318 ? A GLU 318 +35 1 Y 1 A PRO 319 ? A PRO 319 +36 1 Y 1 A HIS 320 ? A HIS 320 +37 1 Y 1 A ASN 321 ? A ASN 321 +# +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_ordinal +A1AA6 C10 C Y N 1 +A1AA6 C01 C N N 2 +A1AA6 C02 C N N 3 +A1AA6 C04 C N N 4 +A1AA6 C07 C Y N 5 +A1AA6 C08 C Y N 6 +A1AA6 C09 C Y N 7 +A1AA6 C11 C Y N 8 +A1AA6 C12 C Y N 9 +A1AA6 N06 N N N 10 +A1AA6 O03 O N N 11 +A1AA6 O05 O N N 12 +A1AA6 CL13 CL N N 13 +A1AA6 H101 H N N 14 +A1AA6 H012 H N N 15 +A1AA6 H013 H N N 16 +A1AA6 H011 H N N 17 +A1AA6 H021 H N N 18 +A1AA6 H022 H N N 19 +A1AA6 H081 H N N 20 +A1AA6 H091 H N N 21 +A1AA6 H121 H N N 22 +A1AA6 H061 H N N 23 +ALA N N N N 24 +ALA CA C N S 25 +ALA C C N N 26 +ALA O O N N 27 +ALA CB C N N 28 +ALA OXT O N N 29 +ALA H H N N 30 +ALA H2 H N N 31 +ALA HA H N N 32 +ALA HB1 H N N 33 +ALA HB2 H N N 34 +ALA HB3 H N N 35 +ALA HXT H N N 36 +ARG N N N N 37 +ARG CA C N S 38 +ARG C C N N 39 +ARG O O N N 40 +ARG CB C N N 41 +ARG CG C N N 42 +ARG CD C N N 43 +ARG NE N N N 44 +ARG CZ C N N 45 +ARG NH1 N N N 46 +ARG NH2 N N N 47 +ARG OXT O N N 48 +ARG H H N N 49 +ARG H2 H N N 50 +ARG HA H N N 51 +ARG HB2 H N N 52 +ARG HB3 H N N 53 +ARG HG2 H N N 54 +ARG HG3 H N N 55 +ARG HD2 H N N 56 +ARG HD3 H N N 57 +ARG HE H N N 58 +ARG HH11 H N N 59 +ARG HH12 H N N 60 +ARG HH21 H N N 61 +ARG HH22 H N N 62 +ARG HXT H N N 63 +ASN N N N N 64 +ASN CA C N S 65 +ASN C C N N 66 +ASN O O N N 67 +ASN CB C N N 68 +ASN CG C N N 69 +ASN OD1 O N N 70 +ASN ND2 N N N 71 +ASN OXT O N N 72 +ASN H H N N 73 +ASN H2 H N N 74 +ASN HA H N N 75 +ASN HB2 H N N 76 +ASN HB3 H N N 77 +ASN HD21 H N N 78 +ASN HD22 H N N 79 +ASN HXT H N N 80 +ASP N N N N 81 +ASP CA C N S 82 +ASP C C N N 83 +ASP O O N N 84 +ASP CB C N N 85 +ASP CG C N N 86 +ASP OD1 O N N 87 +ASP OD2 O N N 88 +ASP OXT O N N 89 +ASP H H N N 90 +ASP H2 H N N 91 +ASP HA H N N 92 +ASP HB2 H N N 93 +ASP HB3 H N N 94 +ASP HD2 H N N 95 +ASP HXT H N N 96 +CYS N N N N 97 +CYS CA C N R 98 +CYS C C N N 99 +CYS O O N N 100 +CYS CB C N N 101 +CYS SG S N N 102 +CYS OXT O N N 103 +CYS H H N N 104 +CYS H2 H N N 105 +CYS HA H N N 106 +CYS HB2 H N N 107 +CYS HB3 H N N 108 +CYS HG H N N 109 +CYS HXT H N N 110 +GLN N N N N 111 +GLN CA C N S 112 +GLN C C N N 113 +GLN O O N N 114 +GLN CB C N N 115 +GLN CG C N N 116 +GLN CD C N N 117 +GLN OE1 O N N 118 +GLN NE2 N N N 119 +GLN OXT O N N 120 +GLN H H N N 121 +GLN H2 H N N 122 +GLN HA H N N 123 +GLN HB2 H N N 124 +GLN HB3 H N N 125 +GLN HG2 H N N 126 +GLN HG3 H N N 127 +GLN HE21 H N N 128 +GLN HE22 H N N 129 +GLN HXT H N N 130 +GLU N N N N 131 +GLU CA C N S 132 +GLU C C N N 133 +GLU O O N N 134 +GLU CB C N N 135 +GLU CG C N N 136 +GLU CD C N N 137 +GLU OE1 O N N 138 +GLU OE2 O N N 139 +GLU OXT O N N 140 +GLU H H N N 141 +GLU H2 H N N 142 +GLU HA H N N 143 +GLU HB2 H N N 144 +GLU HB3 H N N 145 +GLU HG2 H N N 146 +GLU HG3 H N N 147 +GLU HE2 H N N 148 +GLU HXT H N N 149 +GLY N N N N 150 +GLY CA C N N 151 +GLY C C N N 152 +GLY O O N N 153 +GLY OXT O N N 154 +GLY H H N N 155 +GLY H2 H N N 156 +GLY HA2 H N N 157 +GLY HA3 H N N 158 +GLY HXT H N N 159 +HIS N N N N 160 +HIS CA C N S 161 +HIS C C N N 162 +HIS O O N N 163 +HIS CB C N N 164 +HIS CG C Y N 165 +HIS ND1 N Y N 166 +HIS CD2 C Y N 167 +HIS CE1 C Y N 168 +HIS NE2 N Y N 169 +HIS OXT O N N 170 +HIS H H N N 171 +HIS H2 H N N 172 +HIS HA H N N 173 +HIS HB2 H N N 174 +HIS HB3 H N N 175 +HIS HD1 H N N 176 +HIS HD2 H N N 177 +HIS HE1 H N N 178 +HIS HE2 H N N 179 +HIS HXT H N N 180 +HOH O O N N 181 +HOH H1 H N N 182 +HOH H2 H N N 183 +ILE N N N N 184 +ILE CA C N S 185 +ILE C C N N 186 +ILE O O N N 187 +ILE CB C N S 188 +ILE CG1 C N N 189 +ILE CG2 C N N 190 +ILE CD1 C N N 191 +ILE OXT O N N 192 +ILE H H N N 193 +ILE H2 H N N 194 +ILE HA H N N 195 +ILE HB H N N 196 +ILE HG12 H N N 197 +ILE HG13 H N N 198 +ILE HG21 H N N 199 +ILE HG22 H N N 200 +ILE HG23 H N N 201 +ILE HD11 H N N 202 +ILE HD12 H N N 203 +ILE HD13 H N N 204 +ILE HXT H N N 205 +LEU N N N N 206 +LEU CA C N S 207 +LEU C C N N 208 +LEU O O N N 209 +LEU CB C N N 210 +LEU CG C N N 211 +LEU CD1 C N N 212 +LEU CD2 C N N 213 +LEU OXT O N N 214 +LEU H H N N 215 +LEU H2 H N N 216 +LEU HA H N N 217 +LEU HB2 H N N 218 +LEU HB3 H N N 219 +LEU HG H N N 220 +LEU HD11 H N N 221 +LEU HD12 H N N 222 +LEU HD13 H N N 223 +LEU HD21 H N N 224 +LEU HD22 H N N 225 +LEU HD23 H N N 226 +LEU HXT H N N 227 +LYS N N N N 228 +LYS CA C N S 229 +LYS C C N N 230 +LYS O O N N 231 +LYS CB C N N 232 +LYS CG C N N 233 +LYS CD C N N 234 +LYS CE C N N 235 +LYS NZ N N N 236 +LYS OXT O N N 237 +LYS H H N N 238 +LYS H2 H N N 239 +LYS HA H N N 240 +LYS HB2 H N N 241 +LYS HB3 H N N 242 +LYS HG2 H N N 243 +LYS HG3 H N N 244 +LYS HD2 H N N 245 +LYS HD3 H N N 246 +LYS HE2 H N N 247 +LYS HE3 H N N 248 +LYS HZ1 H N N 249 +LYS HZ2 H N N 250 +LYS HZ3 H N N 251 +LYS HXT H N N 252 +MET N N N N 253 +MET CA C N S 254 +MET C C N N 255 +MET O O N N 256 +MET CB C N N 257 +MET CG C N N 258 +MET SD S N N 259 +MET CE C N N 260 +MET OXT O N N 261 +MET H H N N 262 +MET H2 H N N 263 +MET HA H N N 264 +MET HB2 H N N 265 +MET HB3 H N N 266 +MET HG2 H N N 267 +MET HG3 H N N 268 +MET HE1 H N N 269 +MET HE2 H N N 270 +MET HE3 H N N 271 +MET HXT H N N 272 +PHE N N N N 273 +PHE CA C N S 274 +PHE C C N N 275 +PHE O O N N 276 +PHE CB C N N 277 +PHE CG C Y N 278 +PHE CD1 C Y N 279 +PHE CD2 C Y N 280 +PHE CE1 C Y N 281 +PHE CE2 C Y N 282 +PHE CZ C Y N 283 +PHE OXT O N N 284 +PHE H H N N 285 +PHE H2 H N N 286 +PHE HA H N N 287 +PHE HB2 H N N 288 +PHE HB3 H N N 289 +PHE HD1 H N N 290 +PHE HD2 H N N 291 +PHE HE1 H N N 292 +PHE HE2 H N N 293 +PHE HZ H N N 294 +PHE HXT H N N 295 +PRO N N N N 296 +PRO CA C N S 297 +PRO C C N N 298 +PRO O O N N 299 +PRO CB C N N 300 +PRO CG C N N 301 +PRO CD C N N 302 +PRO OXT O N N 303 +PRO H H N N 304 +PRO HA H N N 305 +PRO HB2 H N N 306 +PRO HB3 H N N 307 +PRO HG2 H N N 308 +PRO HG3 H N N 309 +PRO HD2 H N N 310 +PRO HD3 H N N 311 +PRO HXT H N N 312 +SER N N N N 313 +SER CA C N S 314 +SER C C N N 315 +SER O O N N 316 +SER CB C N N 317 +SER OG O N N 318 +SER OXT O N N 319 +SER H H N N 320 +SER H2 H N N 321 +SER HA H N N 322 +SER HB2 H N N 323 +SER HB3 H N N 324 +SER HG H N N 325 +SER HXT H N N 326 +THR N N N N 327 +THR CA C N S 328 +THR C C N N 329 +THR O O N N 330 +THR CB C N R 331 +THR OG1 O N N 332 +THR CG2 C N N 333 +THR OXT O N N 334 +THR H H N N 335 +THR H2 H N N 336 +THR HA H N N 337 +THR HB H N N 338 +THR HG1 H N N 339 +THR HG21 H N N 340 +THR HG22 H N N 341 +THR HG23 H N N 342 +THR HXT H N N 343 +TRP N N N N 344 +TRP CA C N S 345 +TRP C C N N 346 +TRP O O N N 347 +TRP CB C N N 348 +TRP CG C Y N 349 +TRP CD1 C Y N 350 +TRP CD2 C Y N 351 +TRP NE1 N Y N 352 +TRP CE2 C Y N 353 +TRP CE3 C Y N 354 +TRP CZ2 C Y N 355 +TRP CZ3 C Y N 356 +TRP CH2 C Y N 357 +TRP OXT O N N 358 +TRP H H N N 359 +TRP H2 H N N 360 +TRP HA H N N 361 +TRP HB2 H N N 362 +TRP HB3 H N N 363 +TRP HD1 H N N 364 +TRP HE1 H N N 365 +TRP HE3 H N N 366 +TRP HZ2 H N N 367 +TRP HZ3 H N N 368 +TRP HH2 H N N 369 +TRP HXT H N N 370 +TRS C C N N 371 +TRS C1 C N N 372 +TRS C2 C N N 373 +TRS C3 C N N 374 +TRS N N N N 375 +TRS O1 O N N 376 +TRS O2 O N N 377 +TRS O3 O N N 378 +TRS H11 H N N 379 +TRS H12 H N N 380 +TRS H21 H N N 381 +TRS H22 H N N 382 +TRS H31 H N N 383 +TRS H32 H N N 384 +TRS HN1 H N N 385 +TRS HN2 H N N 386 +TRS HN3 H N N 387 +TRS HO1 H N N 388 +TRS HO2 H N N 389 +TRS HO3 H N N 390 +TYR N N N N 391 +TYR CA C N S 392 +TYR C C N N 393 +TYR O O N N 394 +TYR CB C N N 395 +TYR CG C Y N 396 +TYR CD1 C Y N 397 +TYR CD2 C Y N 398 +TYR CE1 C Y N 399 +TYR CE2 C Y N 400 +TYR CZ C Y N 401 +TYR OH O N N 402 +TYR OXT O N N 403 +TYR H H N N 404 +TYR H2 H N N 405 +TYR HA H N N 406 +TYR HB2 H N N 407 +TYR HB3 H N N 408 +TYR HD1 H N N 409 +TYR HD2 H N N 410 +TYR HE1 H N N 411 +TYR HE2 H N N 412 +TYR HH H N N 413 +TYR HXT H N N 414 +VAL N N N N 415 +VAL CA C N S 416 +VAL C C N N 417 +VAL O O N N 418 +VAL CB C N N 419 +VAL CG1 C N N 420 +VAL CG2 C N N 421 +VAL OXT O N N 422 +VAL H H N N 423 +VAL H2 H N N 424 +VAL HA H N N 425 +VAL HB H N N 426 +VAL HG11 H N N 427 +VAL HG12 H N N 428 +VAL HG13 H N N 429 +VAL HG21 H N N 430 +VAL HG22 H N N 431 +VAL HG23 H N N 432 +VAL HXT H N N 433 +# +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +A1AA6 C01 C02 sing N N 1 +A1AA6 O03 C02 sing N N 2 +A1AA6 O03 C04 sing N N 3 +A1AA6 N06 C04 sing N N 4 +A1AA6 N06 C07 sing N N 5 +A1AA6 C04 O05 doub N N 6 +A1AA6 C07 C12 doub Y N 7 +A1AA6 C07 C08 sing Y N 8 +A1AA6 C12 C11 sing Y N 9 +A1AA6 C08 C09 doub Y N 10 +A1AA6 C11 CL13 sing N N 11 +A1AA6 C11 C10 doub Y N 12 +A1AA6 C09 C10 sing Y N 13 +A1AA6 C10 H101 sing N N 14 +A1AA6 C01 H012 sing N N 15 +A1AA6 C01 H013 sing N N 16 +A1AA6 C01 H011 sing N N 17 +A1AA6 C02 H021 sing N N 18 +A1AA6 C02 H022 sing N N 19 +A1AA6 C08 H081 sing N N 20 +A1AA6 C09 H091 sing N N 21 +A1AA6 C12 H121 sing N N 22 +A1AA6 N06 H061 sing N N 23 +ALA N CA sing N N 24 +ALA N H sing N N 25 +ALA N H2 sing N N 26 +ALA CA C sing N N 27 +ALA CA CB sing N N 28 +ALA CA HA sing N N 29 +ALA C O doub N N 30 +ALA C OXT sing N N 31 +ALA CB HB1 sing N N 32 +ALA CB HB2 sing N N 33 +ALA CB HB3 sing N N 34 +ALA OXT HXT sing N N 35 +ARG N CA sing N N 36 +ARG N H sing N N 37 +ARG N H2 sing N N 38 +ARG CA C sing N N 39 +ARG CA CB sing N N 40 +ARG CA HA sing N N 41 +ARG C O doub N N 42 +ARG C OXT sing N N 43 +ARG CB CG sing N N 44 +ARG CB HB2 sing N N 45 +ARG CB HB3 sing N N 46 +ARG CG CD sing N N 47 +ARG CG HG2 sing N N 48 +ARG CG HG3 sing N N 49 +ARG CD NE sing N N 50 +ARG CD HD2 sing N N 51 +ARG CD HD3 sing N N 52 +ARG NE CZ sing N N 53 +ARG NE HE sing N N 54 +ARG CZ NH1 sing N N 55 +ARG CZ NH2 doub N N 56 +ARG NH1 HH11 sing N N 57 +ARG NH1 HH12 sing N N 58 +ARG NH2 HH21 sing N N 59 +ARG NH2 HH22 sing N N 60 +ARG OXT HXT sing N N 61 +ASN N CA sing N N 62 +ASN N H sing N N 63 +ASN N H2 sing N N 64 +ASN CA C sing N N 65 +ASN CA CB sing N N 66 +ASN CA HA sing N N 67 +ASN C O doub N N 68 +ASN C OXT sing N N 69 +ASN CB CG sing N N 70 +ASN CB HB2 sing N N 71 +ASN CB HB3 sing N N 72 +ASN CG OD1 doub N N 73 +ASN CG ND2 sing N N 74 +ASN ND2 HD21 sing N N 75 +ASN ND2 HD22 sing N N 76 +ASN OXT HXT sing N N 77 +ASP N CA sing N N 78 +ASP N H sing N N 79 +ASP N H2 sing N N 80 +ASP CA C sing N N 81 +ASP CA CB sing N N 82 +ASP CA HA sing N N 83 +ASP C O doub N N 84 +ASP C OXT sing N N 85 +ASP CB CG sing N N 86 +ASP CB HB2 sing N N 87 +ASP CB HB3 sing N N 88 +ASP CG OD1 doub N N 89 +ASP CG OD2 sing N N 90 +ASP OD2 HD2 sing N N 91 +ASP OXT HXT sing N N 92 +CYS N CA sing N N 93 +CYS N H sing N N 94 +CYS N H2 sing N N 95 +CYS CA C sing N N 96 +CYS CA CB sing N N 97 +CYS CA HA sing N N 98 +CYS C O doub N N 99 +CYS C OXT sing N N 100 +CYS CB SG sing N N 101 +CYS CB HB2 sing N N 102 +CYS CB HB3 sing N N 103 +CYS SG HG sing N N 104 +CYS OXT HXT sing N N 105 +GLN N CA sing N N 106 +GLN N H sing N N 107 +GLN N H2 sing N N 108 +GLN CA C sing N N 109 +GLN CA CB sing N N 110 +GLN CA HA sing N N 111 +GLN C O doub N N 112 +GLN C OXT sing N N 113 +GLN CB CG sing N N 114 +GLN CB HB2 sing N N 115 +GLN CB HB3 sing N N 116 +GLN CG CD sing N N 117 +GLN CG HG2 sing N N 118 +GLN CG HG3 sing N N 119 +GLN CD OE1 doub N N 120 +GLN CD NE2 sing N N 121 +GLN NE2 HE21 sing N N 122 +GLN NE2 HE22 sing N N 123 +GLN OXT HXT sing N N 124 +GLU N CA sing N N 125 +GLU N H sing N N 126 +GLU N H2 sing N N 127 +GLU CA C sing N N 128 +GLU CA CB sing N N 129 +GLU CA HA sing N N 130 +GLU C O doub N N 131 +GLU C OXT sing N N 132 +GLU CB CG sing N N 133 +GLU CB HB2 sing N N 134 +GLU CB HB3 sing N N 135 +GLU CG CD sing N N 136 +GLU CG HG2 sing N N 137 +GLU CG HG3 sing N N 138 +GLU CD OE1 doub N N 139 +GLU CD OE2 sing N N 140 +GLU OE2 HE2 sing N N 141 +GLU OXT HXT sing N N 142 +GLY N CA sing N N 143 +GLY N H sing N N 144 +GLY N H2 sing N N 145 +GLY CA C sing N N 146 +GLY CA HA2 sing N N 147 +GLY CA HA3 sing N N 148 +GLY C O doub N N 149 +GLY C OXT sing N N 150 +GLY OXT HXT sing N N 151 +HIS N CA sing N N 152 +HIS N H sing N N 153 +HIS N H2 sing N N 154 +HIS CA C sing N N 155 +HIS CA CB sing N N 156 +HIS CA HA sing N N 157 +HIS C O doub N N 158 +HIS C OXT sing N N 159 +HIS CB CG sing N N 160 +HIS CB HB2 sing N N 161 +HIS CB HB3 sing N N 162 +HIS CG ND1 sing Y N 163 +HIS CG CD2 doub Y N 164 +HIS ND1 CE1 doub Y N 165 +HIS ND1 HD1 sing N N 166 +HIS CD2 NE2 sing Y N 167 +HIS CD2 HD2 sing N N 168 +HIS CE1 NE2 sing Y N 169 +HIS CE1 HE1 sing N N 170 +HIS NE2 HE2 sing N N 171 +HIS OXT HXT sing N N 172 +HOH O H1 sing N N 173 +HOH O H2 sing N N 174 +ILE N CA sing N N 175 +ILE N H sing N N 176 +ILE N H2 sing N N 177 +ILE CA C sing N N 178 +ILE CA CB sing N N 179 +ILE CA HA sing N N 180 +ILE C O doub N N 181 +ILE C OXT sing N N 182 +ILE CB CG1 sing N N 183 +ILE CB CG2 sing N N 184 +ILE CB HB sing N N 185 +ILE CG1 CD1 sing N N 186 +ILE CG1 HG12 sing N N 187 +ILE CG1 HG13 sing N N 188 +ILE CG2 HG21 sing N N 189 +ILE CG2 HG22 sing N N 190 +ILE CG2 HG23 sing N N 191 +ILE CD1 HD11 sing N N 192 +ILE CD1 HD12 sing N N 193 +ILE CD1 HD13 sing N N 194 +ILE OXT HXT sing N N 195 +LEU N CA sing N N 196 +LEU N H sing N N 197 +LEU N H2 sing N N 198 +LEU CA C sing N N 199 +LEU CA CB sing N N 200 +LEU CA HA sing N N 201 +LEU C O doub N N 202 +LEU C OXT sing N N 203 +LEU CB CG sing N N 204 +LEU CB HB2 sing N N 205 +LEU CB HB3 sing N N 206 +LEU CG CD1 sing N N 207 +LEU CG CD2 sing N N 208 +LEU CG HG sing N N 209 +LEU CD1 HD11 sing N N 210 +LEU CD1 HD12 sing N N 211 +LEU CD1 HD13 sing N N 212 +LEU CD2 HD21 sing N N 213 +LEU CD2 HD22 sing N N 214 +LEU CD2 HD23 sing N N 215 +LEU OXT HXT sing N N 216 +LYS N CA sing N N 217 +LYS N H sing N N 218 +LYS N H2 sing N N 219 +LYS CA C sing N N 220 +LYS CA CB sing N N 221 +LYS CA HA sing N N 222 +LYS C O doub N N 223 +LYS C OXT sing N N 224 +LYS CB CG sing N N 225 +LYS CB HB2 sing N N 226 +LYS CB HB3 sing N N 227 +LYS CG CD sing N N 228 +LYS CG HG2 sing N N 229 +LYS CG HG3 sing N N 230 +LYS CD CE sing N N 231 +LYS CD HD2 sing N N 232 +LYS CD HD3 sing N N 233 +LYS CE NZ sing N N 234 +LYS CE HE2 sing N N 235 +LYS CE HE3 sing N N 236 +LYS NZ HZ1 sing N N 237 +LYS NZ HZ2 sing N N 238 +LYS NZ HZ3 sing N N 239 +LYS OXT HXT sing N N 240 +MET N CA sing N N 241 +MET N H sing N N 242 +MET N H2 sing N N 243 +MET CA C sing N N 244 +MET CA CB sing N N 245 +MET CA HA sing N N 246 +MET C O doub N N 247 +MET C OXT sing N N 248 +MET CB CG sing N N 249 +MET CB HB2 sing N N 250 +MET CB HB3 sing N N 251 +MET CG SD sing N N 252 +MET CG HG2 sing N N 253 +MET CG HG3 sing N N 254 +MET SD CE sing N N 255 +MET CE HE1 sing N N 256 +MET CE HE2 sing N N 257 +MET CE HE3 sing N N 258 +MET OXT HXT sing N N 259 +PHE N CA sing N N 260 +PHE N H sing N N 261 +PHE N H2 sing N N 262 +PHE CA C sing N N 263 +PHE CA CB sing N N 264 +PHE CA HA sing N N 265 +PHE C O doub N N 266 +PHE C OXT sing N N 267 +PHE CB CG sing N N 268 +PHE CB HB2 sing N N 269 +PHE CB HB3 sing N N 270 +PHE CG CD1 doub Y N 271 +PHE CG CD2 sing Y N 272 +PHE CD1 CE1 sing Y N 273 +PHE CD1 HD1 sing N N 274 +PHE CD2 CE2 doub Y N 275 +PHE CD2 HD2 sing N N 276 +PHE CE1 CZ doub Y N 277 +PHE CE1 HE1 sing N N 278 +PHE CE2 CZ sing Y N 279 +PHE CE2 HE2 sing N N 280 +PHE CZ HZ sing N N 281 +PHE OXT HXT sing N N 282 +PRO N CA sing N N 283 +PRO N CD sing N N 284 +PRO N H sing N N 285 +PRO CA C sing N N 286 +PRO CA CB sing N N 287 +PRO CA HA sing N N 288 +PRO C O doub N N 289 +PRO C OXT sing N N 290 +PRO CB CG sing N N 291 +PRO CB HB2 sing N N 292 +PRO CB HB3 sing N N 293 +PRO CG CD sing N N 294 +PRO CG HG2 sing N N 295 +PRO CG HG3 sing N N 296 +PRO CD HD2 sing N N 297 +PRO CD HD3 sing N N 298 +PRO OXT HXT sing N N 299 +SER N CA sing N N 300 +SER N H sing N N 301 +SER N H2 sing N N 302 +SER CA C sing N N 303 +SER CA CB sing N N 304 +SER CA HA sing N N 305 +SER C O doub N N 306 +SER C OXT sing N N 307 +SER CB OG sing N N 308 +SER CB HB2 sing N N 309 +SER CB HB3 sing N N 310 +SER OG HG sing N N 311 +SER OXT HXT sing N N 312 +THR N CA sing N N 313 +THR N H sing N N 314 +THR N H2 sing N N 315 +THR CA C sing N N 316 +THR CA CB sing N N 317 +THR CA HA sing N N 318 +THR C O doub N N 319 +THR C OXT sing N N 320 +THR CB OG1 sing N N 321 +THR CB CG2 sing N N 322 +THR CB HB sing N N 323 +THR OG1 HG1 sing N N 324 +THR CG2 HG21 sing N N 325 +THR CG2 HG22 sing N N 326 +THR CG2 HG23 sing N N 327 +THR OXT HXT sing N N 328 +TRP N CA sing N N 329 +TRP N H sing N N 330 +TRP N H2 sing N N 331 +TRP CA C sing N N 332 +TRP CA CB sing N N 333 +TRP CA HA sing N N 334 +TRP C O doub N N 335 +TRP C OXT sing N N 336 +TRP CB CG sing N N 337 +TRP CB HB2 sing N N 338 +TRP CB HB3 sing N N 339 +TRP CG CD1 doub Y N 340 +TRP CG CD2 sing Y N 341 +TRP CD1 NE1 sing Y N 342 +TRP CD1 HD1 sing N N 343 +TRP CD2 CE2 doub Y N 344 +TRP CD2 CE3 sing Y N 345 +TRP NE1 CE2 sing Y N 346 +TRP NE1 HE1 sing N N 347 +TRP CE2 CZ2 sing Y N 348 +TRP CE3 CZ3 doub Y N 349 +TRP CE3 HE3 sing N N 350 +TRP CZ2 CH2 doub Y N 351 +TRP CZ2 HZ2 sing N N 352 +TRP CZ3 CH2 sing Y N 353 +TRP CZ3 HZ3 sing N N 354 +TRP CH2 HH2 sing N N 355 +TRP OXT HXT sing N N 356 +TRS C C1 sing N N 357 +TRS C C2 sing N N 358 +TRS C C3 sing N N 359 +TRS C N sing N N 360 +TRS C1 O1 sing N N 361 +TRS C1 H11 sing N N 362 +TRS C1 H12 sing N N 363 +TRS C2 O2 sing N N 364 +TRS C2 H21 sing N N 365 +TRS C2 H22 sing N N 366 +TRS C3 O3 sing N N 367 +TRS C3 H31 sing N N 368 +TRS C3 H32 sing N N 369 +TRS N HN1 sing N N 370 +TRS N HN2 sing N N 371 +TRS N HN3 sing N N 372 +TRS O1 HO1 sing N N 373 +TRS O2 HO2 sing N N 374 +TRS O3 HO3 sing N N 375 +TYR N CA sing N N 376 +TYR N H sing N N 377 +TYR N H2 sing N N 378 +TYR CA C sing N N 379 +TYR CA CB sing N N 380 +TYR CA HA sing N N 381 +TYR C O doub N N 382 +TYR C OXT sing N N 383 +TYR CB CG sing N N 384 +TYR CB HB2 sing N N 385 +TYR CB HB3 sing N N 386 +TYR CG CD1 doub Y N 387 +TYR CG CD2 sing Y N 388 +TYR CD1 CE1 sing Y N 389 +TYR CD1 HD1 sing N N 390 +TYR CD2 CE2 doub Y N 391 +TYR CD2 HD2 sing N N 392 +TYR CE1 CZ doub Y N 393 +TYR CE1 HE1 sing N N 394 +TYR CE2 CZ sing Y N 395 +TYR CE2 HE2 sing N N 396 +TYR CZ OH sing N N 397 +TYR OH HH sing N N 398 +TYR OXT HXT sing N N 399 +VAL N CA sing N N 400 +VAL N H sing N N 401 +VAL N H2 sing N N 402 +VAL CA C sing N N 403 +VAL CA CB sing N N 404 +VAL CA HA sing N N 405 +VAL C O doub N N 406 +VAL C OXT sing N N 407 +VAL CB CG1 sing N N 408 +VAL CB CG2 sing N N 409 +VAL CB HB sing N N 410 +VAL CG1 HG11 sing N N 411 +VAL CG1 HG12 sing N N 412 +VAL CG1 HG13 sing N N 413 +VAL CG2 HG21 sing N N 414 +VAL CG2 HG22 sing N N 415 +VAL CG2 HG23 sing N N 416 +VAL OXT HXT sing N N 417 +# +loop_ +_pdbx_audit_support.funding_organization +_pdbx_audit_support.country +_pdbx_audit_support.grant_number +_pdbx_audit_support.ordinal +'National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)' 'United States' GM133769 1 +'Helmholtz Association' Germany VH-NG-19-02 2 +# +_pdbx_deposit_group.group_id G_1002284 +_pdbx_deposit_group.group_description 'Reanalysis of original XChem crystallographic fragment screen of PTP1B' +_pdbx_deposit_group.group_title 'PanDDA Analysis group deposition' +_pdbx_deposit_group.group_type 'changed state' +# +_pdbx_entity_instance_feature.ordinal 1 +_pdbx_entity_instance_feature.comp_id A1AA6 +_pdbx_entity_instance_feature.asym_id ? +_pdbx_entity_instance_feature.seq_num ? +_pdbx_entity_instance_feature.auth_comp_id A1AA6 +_pdbx_entity_instance_feature.auth_asym_id ? +_pdbx_entity_instance_feature.auth_seq_num ? +_pdbx_entity_instance_feature.feature_type 'SUBJECT OF INVESTIGATION' +_pdbx_entity_instance_feature.details ? +# +_atom_sites.entry_id 7GSA +_atom_sites.fract_transf_matrix[1][1] 0.011108 +_atom_sites.fract_transf_matrix[1][2] 0.006413 +_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] 0.012826 +_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] 0.009380 +_atom_sites.fract_transf_vector[1] 0.000000 +_atom_sites.fract_transf_vector[2] 0.000000 +_atom_sites.fract_transf_vector[3] 0.000000 +# +loop_ +_atom_type.symbol +C +CL +H +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 ? -70.859 12.807 -5.173 1.00 112.72 ? 1 MET A N 1 +ATOM 2 C CA . MET A 1 1 ? -71.565 13.932 -4.481 1.00 112.41 ? 1 MET A CA 1 +ATOM 3 C C . MET A 1 1 ? -70.635 15.148 -4.411 1.00 106.36 ? 1 MET A C 1 +ATOM 4 O O . MET A 1 1 ? -69.639 15.065 -3.666 1.00 122.56 ? 1 MET A O 1 +ATOM 5 C CB . MET A 1 1 ? -71.981 13.545 -3.056 1.00 111.65 ? 1 MET A CB 1 +ATOM 6 C CG . MET A 1 1 ? -72.706 14.668 -2.307 1.00 115.32 ? 1 MET A CG 1 +ATOM 7 S SD . MET A 1 1 ? -73.410 14.160 -0.705 1.00 118.75 ? 1 MET A SD 1 +ATOM 8 C CE . MET A 1 1 ? -73.972 15.730 -0.045 1.00 104.75 ? 1 MET A CE 1 +ATOM 9 H H1 . MET A 1 1 ? -70.719 12.122 -4.590 1.00 112.63 ? 1 MET A H1 1 +ATOM 10 H H2 . MET A 1 1 ? -70.015 13.108 -5.518 1.00 112.62 ? 1 MET A H2 1 +ATOM 11 H H3 . MET A 1 1 ? -71.403 12.496 -5.902 1.00 112.64 ? 1 MET A H3 1 +ATOM 12 H HA . MET A 1 1 ? -72.365 14.171 -5.007 1.00 111.12 ? 1 MET A HA 1 +ATOM 13 H HB2 . MET A 1 1 ? -72.566 12.763 -3.101 1.00 112.69 ? 1 MET A HB2 1 +ATOM 14 H HB3 . MET A 1 1 ? -71.181 13.291 -2.553 1.00 112.70 ? 1 MET A HB3 1 +ATOM 15 H HG2 . MET A 1 1 ? -72.078 15.407 -2.152 1.00 115.22 ? 1 MET A HG2 1 +ATOM 16 H HG3 . MET A 1 1 ? -73.433 15.009 -2.873 1.00 115.23 ? 1 MET A HG3 1 +ATOM 17 H HE1 . MET A 1 1 ? -74.109 15.647 0.907 1.00 108.86 ? 1 MET A HE1 1 +ATOM 18 H HE2 . MET A 1 1 ? -73.307 16.406 -0.217 1.00 108.80 ? 1 MET A HE2 1 +ATOM 19 H HE3 . MET A 1 1 ? -74.802 15.977 -0.470 1.00 108.86 ? 1 MET A HE3 1 +ATOM 20 N N . GLU A 1 2 ? -70.957 16.228 -5.138 1.00 102.53 ? 2 GLU A N 1 +ATOM 21 C CA . GLU A 1 2 ? -70.226 17.524 -5.072 1.00 106.81 ? 2 GLU A CA 1 +ATOM 22 C C . GLU A 1 2 ? -69.722 17.706 -3.631 1.00 111.94 ? 2 GLU A C 1 +ATOM 23 O O . GLU A 1 2 ? -70.556 17.683 -2.695 1.00 114.64 ? 2 GLU A O 1 +ATOM 24 C CB . GLU A 1 2 ? -71.118 18.681 -5.541 1.00 105.86 ? 2 GLU A CB 1 +ATOM 25 C CG . GLU A 1 2 ? -70.674 20.060 -5.060 1.00 103.26 ? 2 GLU A CG 1 +ATOM 26 C CD . GLU A 1 2 ? -69.322 20.544 -5.553 1.00 108.95 ? 2 GLU A CD 1 +ATOM 27 O OE1 . GLU A 1 2 ? -68.537 19.712 -6.055 1.00 119.66 ? 2 GLU A OE1 1 +ATOM 28 O OE2 . GLU A 1 2 ? -69.059 21.761 -5.433 1.00 103.77 ? 2 GLU A OE2 1 +ATOM 29 H H . GLU A 1 2 ? -71.655 16.232 -5.725 1.00 104.44 ? 2 GLU A H 1 +ATOM 30 H HA . GLU A 1 2 ? -69.448 17.463 -5.672 1.00 106.74 ? 2 GLU A HA 1 +ATOM 31 H HB2 . GLU A 1 2 ? -71.137 18.680 -6.521 1.00 105.48 ? 2 GLU A HB2 1 +ATOM 32 H HB3 . GLU A 1 2 ? -72.030 18.517 -5.225 1.00 105.47 ? 2 GLU A HB3 1 +ATOM 33 H HG2 . GLU A 1 2 ? -71.347 20.716 -5.338 1.00 105.29 ? 2 GLU A HG2 1 +ATOM 34 H HG3 . GLU A 1 2 ? -70.657 20.062 -4.082 1.00 105.24 ? 2 GLU A HG3 1 +ATOM 35 N N . MET A 1 3 ? -68.404 17.849 -3.456 1.00 101.22 ? 3 MET A N 1 +ATOM 36 C CA . MET A 1 3 ? -67.739 17.864 -2.125 1.00 81.54 ? 3 MET A CA 1 +ATOM 37 C C . MET A 1 3 ? -68.171 19.098 -1.321 1.00 71.97 ? 3 MET A C 1 +ATOM 38 O O . MET A 1 3 ? -68.232 18.970 -0.090 1.00 68.11 ? 3 MET A O 1 +ATOM 39 C CB . MET A 1 3 ? -66.211 17.810 -2.248 1.00 73.99 ? 3 MET A CB 1 +ATOM 40 C CG . MET A 1 3 ? -65.557 19.066 -2.765 1.00 75.28 ? 3 MET A CG 1 +ATOM 41 S SD . MET A 1 3 ? -63.749 18.830 -2.844 1.00 62.85 ? 3 MET A SD 1 +ATOM 42 C CE . MET A 1 3 ? -63.621 18.384 -4.590 1.00 52.11 ? 3 MET A CE 1 +ATOM 43 H H . MET A 1 3 ? -67.826 17.948 -4.155 1.00 98.30 ? 3 MET A H 1 +ATOM 44 H HA . MET A 1 3 ? -68.042 17.064 -1.636 1.00 81.42 ? 3 MET A HA 1 +ATOM 45 H HB2 . MET A 1 3 ? -65.838 17.604 -1.368 1.00 75.99 ? 3 MET A HB2 1 +ATOM 46 H HB3 . MET A 1 3 ? -65.978 17.071 -2.844 1.00 75.92 ? 3 MET A HB3 1 +ATOM 47 H HG2 . MET A 1 3 ? -65.899 19.272 -3.663 1.00 71.77 ? 3 MET A HG2 1 +ATOM 48 H HG3 . MET A 1 3 ? -65.763 19.819 -2.174 1.00 71.37 ? 3 MET A HG3 1 +ATOM 49 H HE1 . MET A 1 3 ? -62.692 18.358 -4.849 1.00 55.23 ? 3 MET A HE1 1 +ATOM 50 H HE2 . MET A 1 3 ? -64.017 17.513 -4.728 1.00 55.23 ? 3 MET A HE2 1 +ATOM 51 H HE3 . MET A 1 3 ? -64.086 19.039 -5.127 1.00 55.25 ? 3 MET A HE3 1 +ATOM 52 N N . GLU A 1 4 ? -68.445 20.230 -1.980 1.00 71.03 ? 4 GLU A N 1 +ATOM 53 C CA . GLU A 1 4 ? -68.944 21.500 -1.369 1.00 76.74 ? 4 GLU A CA 1 +ATOM 54 C C . GLU A 1 4 ? -70.262 21.278 -0.610 1.00 84.76 ? 4 GLU A C 1 +ATOM 55 O O . GLU A 1 4 ? -70.509 22.025 0.365 1.00 75.10 ? 4 GLU A O 1 +ATOM 56 C CB . GLU A 1 4 ? -69.180 22.565 -2.443 1.00 78.15 ? 4 GLU A CB 1 +ATOM 57 C CG . GLU A 1 4 ? -69.438 23.959 -1.890 1.00 74.75 ? 4 GLU A CG 1 +ATOM 58 C CD . GLU A 1 4 ? -68.995 25.096 -2.804 1.00 79.79 ? 4 GLU A CD 1 +ATOM 59 O OE1 . GLU A 1 4 ? -68.893 24.859 -4.047 1.00 72.77 ? 4 GLU A OE1 1 +ATOM 60 O OE2 . GLU A 1 4 ? -68.721 26.218 -2.277 1.00 64.52 ? 4 GLU A OE2 1 +ATOM 61 H H . GLU A 1 4 ? -68.331 20.294 -2.882 1.00 72.72 ? 4 GLU A H 1 +ATOM 62 H HA . GLU A 1 4 ? -68.265 21.829 -0.737 1.00 77.35 ? 4 GLU A HA 1 +ATOM 63 H HB2 . GLU A 1 4 ? -68.393 22.595 -3.027 1.00 77.06 ? 4 GLU A HB2 1 +ATOM 64 H HB3 . GLU A 1 4 ? -69.948 22.293 -2.989 1.00 77.09 ? 4 GLU A HB3 1 +ATOM 65 H HG2 . GLU A 1 4 ? -70.398 24.059 -1.716 1.00 76.72 ? 4 GLU A HG2 1 +ATOM 66 H HG3 . GLU A 1 4 ? -68.970 24.052 -1.033 1.00 76.72 ? 4 GLU A HG3 1 +ATOM 67 N N . LYS A 1 5 ? -71.096 20.333 -1.068 1.00 89.99 ? 5 LYS A N 1 +ATOM 68 C CA . LYS A 1 5 ? -72.404 19.998 -0.443 1.00 97.16 ? 5 LYS A CA 1 +ATOM 69 C C . LYS A 1 5 ? -72.139 18.999 0.681 1.00 86.59 ? 5 LYS A C 1 +ATOM 70 O O . LYS A 1 5 ? -72.642 19.221 1.798 1.00 87.94 ? 5 LYS A O 1 +ATOM 71 C CB . LYS A 1 5 ? -73.400 19.408 -1.451 1.00 114.73 ? 5 LYS A CB 1 +ATOM 72 C CG . LYS A 1 5 ? -73.562 20.175 -2.760 1.00 129.88 ? 5 LYS A CG 1 +ATOM 73 C CD . LYS A 1 5 ? -73.996 21.626 -2.613 1.00 131.04 ? 5 LYS A CD 1 +ATOM 74 C CE . LYS A 1 5 ? -73.748 22.451 -3.862 1.00 140.51 ? 5 LYS A CE 1 +ATOM 75 N NZ . LYS A 1 5 ? -74.199 21.753 -5.091 1.00 147.01 ? 5 LYS A NZ 1 +ATOM 76 H H . LYS A 1 5 ? -70.907 19.830 -1.802 1.00 90.50 ? 5 LYS A H 1 +ATOM 77 H HA . LYS A 1 5 ? -72.787 20.818 -0.056 1.00 96.68 ? 5 LYS A HA 1 +ATOM 78 H HB2 . LYS A 1 5 ? -73.116 18.494 -1.664 1.00 113.46 ? 5 LYS A HB2 1 +ATOM 79 H HB3 . LYS A 1 5 ? -74.277 19.351 -1.018 1.00 113.57 ? 5 LYS A HB3 1 +ATOM 80 H HG2 . LYS A 1 5 ? -72.710 20.151 -3.241 1.00 126.13 ? 5 LYS A HG2 1 +ATOM 81 H HG3 . LYS A 1 5 ? -74.223 19.706 -3.312 1.00 126.39 ? 5 LYS A HG3 1 +ATOM 82 H HD2 . LYS A 1 5 ? -74.953 21.653 -2.400 1.00 132.90 ? 5 LYS A HD2 1 +ATOM 83 H HD3 . LYS A 1 5 ? -73.509 22.033 -1.866 1.00 132.75 ? 5 LYS A HD3 1 +ATOM 84 H HE2 . LYS A 1 5 ? -74.223 23.300 -3.790 1.00 139.70 ? 5 LYS A HE2 1 +ATOM 85 H HE3 . LYS A 1 5 ? -72.795 22.644 -3.941 1.00 139.70 ? 5 LYS A HE3 1 +ATOM 86 H HZ1 . LYS A 1 5 ? -73.622 21.085 -5.299 1.00 144.82 ? 5 LYS A HZ1 1 +ATOM 87 H HZ2 . LYS A 1 5 ? -74.232 22.338 -5.784 1.00 144.94 ? 5 LYS A HZ2 1 +ATOM 88 H HZ3 . LYS A 1 5 ? -75.026 21.401 -4.961 1.00 144.91 ? 5 LYS A HZ3 1 +ATOM 89 N N . GLU A 1 6 ? -71.369 17.947 0.385 1.00 79.69 ? 6 GLU A N 1 +ATOM 90 C CA . GLU A 1 6 ? -70.869 16.974 1.392 1.00 68.98 ? 6 GLU A CA 1 +ATOM 91 C C . GLU A 1 6 ? -70.271 17.767 2.563 1.00 68.29 ? 6 GLU A C 1 +ATOM 92 O O . GLU A 1 6 ? -70.472 17.344 3.710 1.00 66.70 ? 6 GLU A O 1 +ATOM 93 C CB . GLU A 1 6 ? -69.859 15.999 0.775 1.00 75.85 ? 6 GLU A CB 1 +ATOM 94 C CG . GLU A 1 6 ? -69.433 14.895 1.733 1.00 77.61 ? 6 GLU A CG 1 +ATOM 95 C CD . GLU A 1 6 ? -68.205 14.073 1.362 1.00 81.15 ? 6 GLU A CD 1 +ATOM 96 O OE1 . GLU A 1 6 ? -67.708 14.172 0.202 1.00 81.98 ? 6 GLU A OE1 1 +ATOM 97 O OE2 . GLU A 1 6 ? -67.745 13.323 2.248 1.00 73.50 ? 6 GLU A OE2 1 +ATOM 98 H H . GLU A 1 6 ? -71.105 17.760 -0.467 1.00 78.59 ? 6 GLU A H 1 +ATOM 99 H HA . GLU A 1 6 ? -71.638 16.457 1.726 1.00 72.05 ? 6 GLU A HA 1 +ATOM 100 H HB2 . GLU A 1 6 ? -70.260 15.594 -0.023 1.00 74.59 ? 6 GLU A HB2 1 +ATOM 101 H HB3 . GLU A 1 6 ? -69.067 16.503 0.493 1.00 74.58 ? 6 GLU A HB3 1 +ATOM 102 H HG2 . GLU A 1 6 ? -69.263 15.297 2.610 1.00 77.92 ? 6 GLU A HG2 1 +ATOM 103 H HG3 . GLU A 1 6 ? -70.186 14.275 1.843 1.00 78.00 ? 6 GLU A HG3 1 +ATOM 104 N N . PHE A 1 7 ? -69.611 18.900 2.283 1.00 66.13 ? 7 PHE A N 1 +ATOM 105 C CA . PHE A 1 7 ? -68.906 19.748 3.283 1.00 66.63 ? 7 PHE A CA 1 +ATOM 106 C C . PHE A 1 7 ? -69.926 20.383 4.236 1.00 64.87 ? 7 PHE A C 1 +ATOM 107 O O . PHE A 1 7 ? -69.789 20.248 5.469 1.00 59.73 ? 7 PHE A O 1 +ATOM 108 C CB . PHE A 1 7 ? -68.057 20.837 2.611 1.00 59.08 ? 7 PHE A CB 1 +ATOM 109 C CG . PHE A 1 7 ? -67.334 21.747 3.572 1.00 56.34 ? 7 PHE A CG 1 +ATOM 110 C CD1 . PHE A 1 7 ? -67.888 22.958 3.957 1.00 56.29 ? 7 PHE A CD1 1 +ATOM 111 C CD2 . PHE A 1 7 ? -66.112 21.380 4.118 1.00 54.89 ? 7 PHE A CD2 1 +ATOM 112 C CE1 . PHE A 1 7 ? -67.232 23.792 4.853 1.00 57.31 ? 7 PHE A CE1 1 +ATOM 113 C CE2 . PHE A 1 7 ? -65.445 22.225 4.993 1.00 58.19 ? 7 PHE A CE2 1 +ATOM 114 C CZ . PHE A 1 7 ? -66.010 23.423 5.368 1.00 60.31 ? 7 PHE A CZ 1 +ATOM 115 H H . PHE A 1 7 ? -69.522 19.224 1.436 1.00 66.80 ? 7 PHE A H 1 +ATOM 116 H HA . PHE A 1 7 ? -68.305 19.168 3.815 1.00 64.71 ? 7 PHE A HA 1 +ATOM 117 H HB2 . PHE A 1 7 ? -67.397 20.399 2.034 1.00 60.02 ? 7 PHE A HB2 1 +ATOM 118 H HB3 . PHE A 1 7 ? -68.640 21.378 2.040 1.00 60.11 ? 7 PHE A HB3 1 +ATOM 119 H HD1 . PHE A 1 7 ? -68.726 23.216 3.608 1.00 56.64 ? 7 PHE A HD1 1 +ATOM 120 H HD2 . PHE A 1 7 ? -65.714 20.563 3.860 1.00 56.10 ? 7 PHE A HD2 1 +ATOM 121 H HE1 . PHE A 1 7 ? -67.620 24.616 5.099 1.00 57.72 ? 7 PHE A HE1 1 +ATOM 122 H HE2 . PHE A 1 7 ? -64.611 21.965 5.351 1.00 57.79 ? 7 PHE A HE2 1 +ATOM 123 H HZ . PHE A 1 7 ? -65.560 23.990 5.973 1.00 58.91 ? 7 PHE A HZ 1 +ATOM 124 N N . GLU A 1 8 ? -70.896 21.099 3.673 1.00 70.53 ? 8 GLU A N 1 +ATOM 125 C CA . GLU A 1 8 ? -71.969 21.789 4.435 1.00 65.73 ? 8 GLU A CA 1 +ATOM 126 C C . GLU A 1 8 ? -72.784 20.752 5.222 1.00 58.79 ? 8 GLU A C 1 +ATOM 127 O O . GLU A 1 8 ? -73.058 21.016 6.382 1.00 57.09 ? 8 GLU A O 1 +ATOM 128 C CB . GLU A 1 8 ? -72.813 22.625 3.478 1.00 75.56 ? 8 GLU A CB 1 +ATOM 129 C CG . GLU A 1 8 ? -72.067 23.821 2.914 1.00 77.08 ? 8 GLU A CG 1 +ATOM 130 C CD . GLU A 1 8 ? -72.879 24.692 1.965 1.00 93.62 ? 8 GLU A CD 1 +ATOM 131 O OE1 . GLU A 1 8 ? -74.113 24.475 1.851 1.00 112.44 ? 8 GLU A OE1 1 +ATOM 132 O OE2 . GLU A 1 8 ? -72.274 25.583 1.333 1.00 95.65 ? 8 GLU A OE2 1 +ATOM 133 H H . GLU A 1 8 ? -70.959 21.204 2.769 1.00 68.11 ? 8 GLU A H 1 +ATOM 134 H HA . GLU A 1 8 ? -71.539 22.397 5.079 1.00 66.97 ? 8 GLU A HA 1 +ATOM 135 H HB2 . GLU A 1 8 ? -73.110 22.054 2.738 1.00 73.48 ? 8 GLU A HB2 1 +ATOM 136 H HB3 . GLU A 1 8 ? -73.609 22.940 3.955 1.00 73.52 ? 8 GLU A HB3 1 +ATOM 137 H HG2 . GLU A 1 8 ? -71.753 24.379 3.657 1.00 80.35 ? 8 GLU A HG2 1 +ATOM 138 H HG3 . GLU A 1 8 ? -71.274 23.500 2.430 1.00 80.31 ? 8 GLU A HG3 1 +ATOM 139 N N . GLN A 1 9 ? -73.073 19.584 4.641 1.00 64.21 ? 9 GLN A N 1 +ATOM 140 C CA . GLN A 1 9 ? -73.789 18.457 5.308 1.00 73.20 ? 9 GLN A CA 1 +ATOM 141 C C . GLN A 1 9 ? -73.004 17.958 6.541 1.00 76.75 ? 9 GLN A C 1 +ATOM 142 O O . GLN A 1 9 ? -73.650 17.665 7.580 1.00 66.52 ? 9 GLN A O 1 +ATOM 143 C CB . GLN A 1 9 ? -74.053 17.331 4.301 1.00 82.63 ? 9 GLN A CB 1 +ATOM 144 C CG . GLN A 1 9 ? -74.771 16.118 4.886 1.00 88.36 ? 9 GLN A CG 1 +ATOM 145 C CD . GLN A 1 9 ? -73.836 14.977 5.213 1.00 101.24 ? 9 GLN A CD 1 +ATOM 146 O OE1 . GLN A 1 9 ? -73.012 14.573 4.394 1.00 106.68 ? 9 GLN A OE1 1 +ATOM 147 N NE2 . GLN A 1 9 ? -73.966 14.435 6.416 1.00 102.68 ? 9 GLN A NE2 1 +ATOM 148 H H . GLN A 1 9 ? -72.848 19.406 3.776 1.00 64.93 ? 9 GLN A H 1 +ATOM 149 H HA . GLN A 1 9 ? -74.656 18.799 5.618 1.00 73.80 ? 9 GLN A HA 1 +ATOM 150 H HB2 . GLN A 1 9 ? -74.589 17.693 3.565 1.00 81.60 ? 9 GLN A HB2 1 +ATOM 151 H HB3 . GLN A 1 9 ? -73.192 17.044 3.928 1.00 81.64 ? 9 GLN A HB3 1 +ATOM 152 H HG2 . GLN A 1 9 ? -75.242 16.387 5.700 1.00 89.87 ? 9 GLN A HG2 1 +ATOM 153 H HG3 . GLN A 1 9 ? -75.442 15.804 4.244 1.00 89.82 ? 9 GLN A HG3 1 +ATOM 154 H HE21 . GLN A 1 9 ? -73.506 13.708 6.624 1.00 102.21 ? 9 GLN A HE21 1 +ATOM 155 H HE22 . GLN A 1 9 ? -74.510 14.795 7.011 1.00 102.14 ? 9 GLN A HE22 1 +ATOM 156 N N . ILE A 1 10 ? -71.673 17.824 6.456 1.00 73.22 ? 10 ILE A N 1 +ATOM 157 C CA . ILE A 1 10 ? -70.834 17.373 7.612 1.00 64.77 ? 10 ILE A CA 1 +ATOM 158 C C . ILE A 1 10 ? -70.787 18.505 8.656 1.00 64.28 ? 10 ILE A C 1 +ATOM 159 O O . ILE A 1 10 ? -70.878 18.202 9.874 1.00 56.42 ? 10 ILE A O 1 +ATOM 160 C CB . ILE A 1 10 ? -69.416 16.951 7.161 1.00 63.94 ? 10 ILE A CB 1 +ATOM 161 C CG1 . ILE A 1 10 ? -69.433 15.730 6.232 1.00 66.51 ? 10 ILE A CG1 1 +ATOM 162 C CG2 . ILE A 1 10 ? -68.541 16.718 8.382 1.00 58.53 ? 10 ILE A CG2 1 +ATOM 163 C CD1 . ILE A 1 10 ? -68.249 15.648 5.286 1.00 66.73 ? 10 ILE A CD1 1 +ATOM 164 H H . ILE A 1 10 ? -71.200 17.990 5.694 1.00 71.85 ? 10 ILE A H 1 +ATOM 165 H HA . ILE A 1 10 ? -71.265 16.600 8.017 1.00 66.07 ? 10 ILE A HA 1 +ATOM 166 H HB . ILE A 1 10 ? -69.028 17.706 6.652 1.00 63.53 ? 10 ILE A HB 1 +ATOM 167 H HG12 . ILE A 1 10 ? -69.452 14.918 6.782 1.00 65.95 ? 10 ILE A HG12 1 +ATOM 168 H HG13 . ILE A 1 10 ? -70.257 15.750 5.700 1.00 65.98 ? 10 ILE A HG13 1 +ATOM 169 H HG21 . ILE A 1 10 ? -68.391 17.560 8.846 1.00 60.13 ? 10 ILE A HG21 1 +ATOM 170 H HG22 . ILE A 1 10 ? -67.685 16.349 8.101 1.00 60.12 ? 10 ILE A HG22 1 +ATOM 171 H HG23 . ILE A 1 10 ? -68.980 16.091 8.983 1.00 60.14 ? 10 ILE A HG23 1 +ATOM 172 H HD11 . ILE A 1 10 ? -68.222 16.442 4.725 1.00 66.68 ? 10 ILE A HD11 1 +ATOM 173 H HD12 . ILE A 1 10 ? -68.335 14.858 4.724 1.00 66.70 ? 10 ILE A HD12 1 +ATOM 174 H HD13 . ILE A 1 10 ? -67.425 15.588 5.800 1.00 66.68 ? 10 ILE A HD13 1 +ATOM 175 N N . ASP A 1 11 ? -70.632 19.759 8.206 1.00 53.73 ? 11 ASP A N 1 +ATOM 176 C CA . ASP A 1 11 ? -70.476 20.946 9.093 1.00 57.68 ? 11 ASP A CA 1 +ATOM 177 C C . ASP A 1 11 ? -71.783 21.156 9.869 1.00 68.76 ? 11 ASP A C 1 +ATOM 178 O O . ASP A 1 11 ? -71.759 21.321 11.096 1.00 62.21 ? 11 ASP A O 1 +ATOM 179 C CB . ASP A 1 11 ? -70.146 22.212 8.298 1.00 57.10 ? 11 ASP A CB 1 +ATOM 180 C CG . ASP A 1 11 ? -68.829 22.872 8.674 1.00 60.27 ? 11 ASP A CG 1 +ATOM 181 O OD1 . ASP A 1 11 ? -68.004 22.204 9.339 1.00 54.75 ? 11 ASP A OD1 1 +ATOM 182 O OD2 . ASP A 1 11 ? -68.612 24.037 8.261 1.00 59.32 ? 11 ASP A OD2 1 +ATOM 183 H H . ASP A 1 11 ? -70.612 19.958 7.317 1.00 57.04 ? 11 ASP A H 1 +ATOM 184 H HA . ASP A 1 11 ? -69.749 20.765 9.733 1.00 58.74 ? 11 ASP A HA 1 +ATOM 185 H HB2 . ASP A 1 11 ? -70.106 21.992 7.343 1.00 57.98 ? 11 ASP A HB2 1 +ATOM 186 H HB3 . ASP A 1 11 ? -70.863 22.868 8.425 1.00 58.01 ? 11 ASP A HB3 1 +ATOM 187 N N . LYS A 1 12 ? -72.914 21.157 9.177 1.00 79.07 ? 12 LYS A N 1 +ATOM 188 C CA . LYS A 1 12 ? -74.223 21.398 9.838 1.00 82.37 ? 12 LYS A CA 1 +ATOM 189 C C . LYS A 1 12 ? -74.476 20.267 10.843 1.00 74.76 ? 12 LYS A C 1 +ATOM 190 O O . LYS A 1 12 ? -75.071 20.537 11.898 1.00 73.49 ? 12 LYS A O 1 +ATOM 191 C CB . LYS A 1 12 ? -75.358 21.491 8.815 1.00 91.25 ? 12 LYS A CB 1 +ATOM 192 C CG . LYS A 1 12 ? -76.018 20.157 8.490 1.00 100.71 ? 12 LYS A CG 1 +ATOM 193 C CD . LYS A 1 12 ? -77.146 20.230 7.487 1.00 99.72 ? 12 LYS A CD 1 +ATOM 194 C CE . LYS A 1 12 ? -77.907 18.925 7.394 1.00 104.04 ? 12 LYS A CE 1 +ATOM 195 N NZ . LYS A 1 12 ? -77.014 17.776 7.099 1.00 104.58 ? 12 LYS A NZ 1 +ATOM 196 H H . LYS A 1 12 ? -72.954 21.016 8.277 1.00 77.21 ? 12 LYS A H 1 +ATOM 197 H HA . LYS A 1 12 ? -74.168 22.250 10.329 1.00 81.78 ? 12 LYS A HA 1 +ATOM 198 H HB2 . LYS A 1 12 ? -76.040 22.103 9.162 1.00 91.13 ? 12 LYS A HB2 1 +ATOM 199 H HB3 . LYS A 1 12 ? -75.003 21.876 7.986 1.00 91.04 ? 12 LYS A HB3 1 +ATOM 200 H HG2 . LYS A 1 12 ? -75.330 19.549 8.147 1.00 97.91 ? 12 LYS A HG2 1 +ATOM 201 H HG3 . LYS A 1 12 ? -76.367 19.771 9.321 1.00 97.99 ? 12 LYS A HG3 1 +ATOM 202 H HD2 . LYS A 1 12 ? -77.765 20.945 7.748 1.00 100.93 ? 12 LYS A HD2 1 +ATOM 203 H HD3 . LYS A 1 12 ? -76.779 20.452 6.605 1.00 100.93 ? 12 LYS A HD3 1 +ATOM 204 H HE2 . LYS A 1 12 ? -78.368 18.757 8.237 1.00 103.11 ? 12 LYS A HE2 1 +ATOM 205 H HE3 . LYS A 1 12 ? -78.579 18.990 6.690 1.00 103.11 ? 12 LYS A HE3 1 +ATOM 206 H HZ1 . LYS A 1 12 ? -76.473 17.983 6.405 1.00 104.22 ? 12 LYS A HZ1 1 +ATOM 207 H HZ2 . LYS A 1 12 ? -77.510 17.048 6.881 1.00 104.34 ? 12 LYS A HZ2 1 +ATOM 208 H HZ3 . LYS A 1 12 ? -76.508 17.579 7.827 1.00 104.32 ? 12 LYS A HZ3 1 +ATOM 209 N N . SER A 1 13 ? -74.054 19.040 10.528 1.00 72.98 ? 13 SER A N 1 +ATOM 210 C CA . SER A 1 13 ? -74.248 17.851 11.402 1.00 64.57 ? 13 SER A CA 1 +ATOM 211 C C . SER A 1 13 ? -73.129 17.725 12.442 1.00 65.28 ? 13 SER A C 1 +ATOM 212 O O . SER A 1 13 ? -73.287 16.885 13.337 1.00 64.32 ? 13 SER A O 1 +ATOM 213 C CB . SER A 1 13 ? -74.397 16.578 10.610 1.00 66.58 ? 13 SER A CB 1 +ATOM 214 O OG . SER A 1 13 ? -73.448 16.481 9.560 1.00 72.66 ? 13 SER A OG 1 +ATOM 215 H H . SER A 1 13 ? -73.635 18.834 9.741 1.00 71.39 ? 13 SER A H 1 +ATOM 216 H HA . SER A 1 13 ? -75.089 17.991 11.902 1.00 66.66 ? 13 SER A HA 1 +ATOM 217 H HB2 . SER A 1 13 ? -74.293 15.805 11.217 1.00 67.48 ? 13 SER A HB2 1 +ATOM 218 H HB3 . SER A 1 13 ? -75.306 16.542 10.223 1.00 67.48 ? 13 SER A HB3 1 +ATOM 219 H HG . SER A 1 13 ? -73.391 15.724 9.215 1.00 69.77 ? 13 SER A HG 1 +ATOM 220 N N . GLY A 1 14 ? -72.063 18.525 12.338 1.00 68.38 ? 14 GLY A N 1 +ATOM 221 C CA . GLY A 1 14 ? -70.876 18.438 13.206 1.00 67.66 ? 14 GLY A CA 1 +ATOM 222 C C . GLY A 1 14 ? -70.365 17.009 13.314 1.00 65.02 ? 14 GLY A C 1 +ATOM 223 O O . GLY A 1 14 ? -70.164 16.543 14.448 1.00 65.19 ? 14 GLY A O 1 +ATOM 224 H H . GLY A 1 14 ? -72.004 19.175 11.707 1.00 67.52 ? 14 GLY A H 1 +ATOM 225 H HA2 . GLY A 1 14 ? -70.160 19.015 12.833 1.00 67.22 ? 14 GLY A HA2 1 +ATOM 226 H HA3 . GLY A 1 14 ? -71.106 18.777 14.107 1.00 67.22 ? 14 GLY A HA3 1 +ATOM 227 N N . SER A 1 15 ? -70.147 16.323 12.192 1.00 59.60 ? 15 SER A N 1 +ATOM 228 C CA . SER A 1 15 ? -69.680 14.911 12.202 1.00 63.81 ? 15 SER A CA 1 +ATOM 229 C C . SER A 1 15 ? -68.199 14.756 11.788 1.00 60.91 ? 15 SER A C 1 +ATOM 230 O O . SER A 1 15 ? -67.813 13.598 11.468 1.00 62.31 ? 15 SER A O 1 +ATOM 231 C CB . SER A 1 15 ? -70.597 14.026 11.373 1.00 65.22 ? 15 SER A CB 1 +ATOM 232 O OG . SER A 1 15 ? -71.202 14.725 10.305 1.00 64.73 ? 15 SER A OG 1 +ATOM 233 H H . SER A 1 15 ? -70.257 16.659 11.349 1.00 61.83 ? 15 SER A H 1 +ATOM 234 H HA . SER A 1 15 ? -69.746 14.594 13.136 1.00 62.71 ? 15 SER A HA 1 +ATOM 235 H HB2 . SER A 1 15 ? -70.075 13.270 11.007 1.00 64.76 ? 15 SER A HB2 1 +ATOM 236 H HB3 . SER A 1 15 ? -71.301 13.653 11.959 1.00 64.77 ? 15 SER A HB3 1 +ATOM 237 H HG . SER A 1 15 ? -71.463 14.318 9.739 1.00 64.56 ? 15 SER A HG 1 +ATOM 238 N N . TRP A 1 16 ? -67.371 15.806 11.845 1.00 51.00 ? 16 TRP A N 1 +ATOM 239 C CA . TRP A 1 16 ? -65.968 15.727 11.337 1.00 50.50 ? 16 TRP A CA 1 +ATOM 240 C C . TRP A 1 16 ? -65.220 14.581 12.041 1.00 49.66 ? 16 TRP A C 1 +ATOM 241 O O . TRP A 1 16 ? -64.579 13.748 11.341 1.00 50.00 ? 16 TRP A O 1 +ATOM 242 C CB . TRP A 1 16 ? -65.275 17.096 11.398 1.00 45.86 ? 16 TRP A CB 1 +ATOM 243 C CG . TRP A 1 16 ? -65.718 17.999 10.281 1.00 48.62 ? 16 TRP A CG 1 +ATOM 244 C CD1 . TRP A 1 16 ? -66.491 19.123 10.389 1.00 45.30 ? 16 TRP A CD1 1 +ATOM 245 C CD2 . TRP A 1 16 ? -65.421 17.856 8.872 1.00 43.69 ? 16 TRP A CD2 1 +ATOM 246 N NE1 . TRP A 1 16 ? -66.659 19.702 9.160 1.00 48.94 ? 16 TRP A NE1 1 +ATOM 247 C CE2 . TRP A 1 16 ? -66.020 18.953 8.210 1.00 45.67 ? 16 TRP A CE2 1 +ATOM 248 C CE3 . TRP A 1 16 ? -64.690 16.936 8.105 1.00 47.36 ? 16 TRP A CE3 1 +ATOM 249 C CZ2 . TRP A 1 16 ? -65.950 19.136 6.831 1.00 49.36 ? 16 TRP A CZ2 1 +ATOM 250 C CZ3 . TRP A 1 16 ? -64.613 17.124 6.737 1.00 46.27 ? 16 TRP A CZ3 1 +ATOM 251 C CH2 . TRP A 1 16 ? -65.222 18.218 6.115 1.00 49.73 ? 16 TRP A CH2 1 +ATOM 252 H H . TRP A 1 16 ? -67.601 16.617 12.190 1.00 53.04 ? 16 TRP A H 1 +ATOM 253 H HA . TRP A 1 16 ? -66.031 15.489 10.382 1.00 49.51 ? 16 TRP A HA 1 +ATOM 254 H HB2 . TRP A 1 16 ? -65.478 17.516 12.258 1.00 47.58 ? 16 TRP A HB2 1 +ATOM 255 H HB3 . TRP A 1 16 ? -64.307 16.962 11.344 1.00 47.57 ? 16 TRP A HB3 1 +ATOM 256 H HD1 . TRP A 1 16 ? -66.828 19.477 11.197 1.00 46.94 ? 16 TRP A HD1 1 +ATOM 257 H HE1 . TRP A 1 16 ? -67.122 20.423 9.004 1.00 47.32 ? 16 TRP A HE1 1 +ATOM 258 H HE3 . TRP A 1 16 ? -64.265 16.200 8.514 1.00 46.38 ? 16 TRP A HE3 1 +ATOM 259 H HZ2 . TRP A 1 16 ? -66.366 19.870 6.413 1.00 48.39 ? 16 TRP A HZ2 1 +ATOM 260 H HZ3 . TRP A 1 16 ? -64.123 16.511 6.212 1.00 47.29 ? 16 TRP A HZ3 1 +ATOM 261 H HH2 . TRP A 1 16 ? -65.155 18.313 5.181 1.00 48.56 ? 16 TRP A HH2 1 +ATOM 262 N N . ALA A 1 17 ? -65.369 14.456 13.358 1.00 47.78 ? 17 ALA A N 1 +ATOM 263 C CA . ALA A 1 17 ? -64.708 13.409 14.170 1.00 50.55 ? 17 ALA A CA 1 +ATOM 264 C C . ALA A 1 17 ? -65.145 12.008 13.715 1.00 54.34 ? 17 ALA A C 1 +ATOM 265 O O . ALA A 1 17 ? -64.296 11.074 13.674 1.00 50.20 ? 17 ALA A O 1 +ATOM 266 C CB . ALA A 1 17 ? -65.002 13.624 15.630 1.00 56.68 ? 17 ALA A CB 1 +ATOM 267 H H . ALA A 1 17 ? -65.884 15.016 13.860 1.00 48.91 ? 17 ALA A H 1 +ATOM 268 H HA . ALA A 1 17 ? -63.734 13.486 14.034 1.00 51.83 ? 17 ALA A HA 1 +ATOM 269 H HB1 . ALA A 1 17 ? -64.506 12.979 16.160 1.00 54.74 ? 17 ALA A HB1 1 +ATOM 270 H HB2 . ALA A 1 17 ? -64.735 14.525 15.884 1.00 54.72 ? 17 ALA A HB2 1 +ATOM 271 H HB3 . ALA A 1 17 ? -65.954 13.513 15.790 1.00 54.76 ? 17 ALA A HB3 1 +ATOM 272 N N . ALA A 1 18 ? -66.413 11.842 13.346 1.00 48.08 ? 18 ALA A N 1 +ATOM 273 C CA . ALA A 1 18 ? -66.952 10.540 12.898 1.00 53.27 ? 18 ALA A CA 1 +ATOM 274 C C . ALA A 1 18 ? -66.383 10.168 11.520 1.00 43.93 ? 18 ALA A C 1 +ATOM 275 O O . ALA A 1 18 ? -65.999 8.977 11.372 1.00 43.04 ? 18 ALA A O 1 +ATOM 276 C CB . ALA A 1 18 ? -68.468 10.554 12.886 1.00 56.12 ? 18 ALA A CB 1 +ATOM 277 H H . ALA A 1 18 ? -67.036 12.508 13.338 1.00 50.73 ? 18 ALA A H 1 +ATOM 278 H HA . ALA A 1 18 ? -66.657 9.855 13.542 1.00 50.86 ? 18 ALA A HA 1 +ATOM 279 H HB1 . ALA A 1 18 ? -68.800 9.677 12.631 1.00 55.26 ? 18 ALA A HB1 1 +ATOM 280 H HB2 . ALA A 1 18 ? -68.798 10.781 13.771 1.00 55.26 ? 18 ALA A HB2 1 +ATOM 281 H HB3 . ALA A 1 18 ? -68.780 11.216 12.246 1.00 55.27 ? 18 ALA A HB3 1 +ATOM 282 N N . ILE A 1 19 ? -66.397 11.079 10.539 1.00 45.77 ? 19 ILE A N 1 +ATOM 283 C CA . ILE A 1 19 ? -65.778 10.854 9.196 1.00 46.03 ? 19 ILE A CA 1 +ATOM 284 C C . ILE A 1 19 ? -64.306 10.442 9.395 1.00 43.19 ? 19 ILE A C 1 +ATOM 285 O O . ILE A 1 19 ? -63.861 9.431 8.749 1.00 41.71 ? 19 ILE A O 1 +ATOM 286 C CB . ILE A 1 19 ? -65.890 12.100 8.287 1.00 50.26 ? 19 ILE A CB 1 +ATOM 287 C CG1 . ILE A 1 19 ? -67.322 12.633 8.159 1.00 59.75 ? 19 ILE A CG1 1 +ATOM 288 C CG2 . ILE A 1 19 ? -65.258 11.841 6.920 1.00 46.39 ? 19 ILE A CG2 1 +ATOM 289 C CD1 . ILE A 1 19 ? -68.371 11.605 7.785 1.00 55.29 ? 19 ILE A CD1 1 +ATOM 290 H H . ILE A 1 19 ? -66.771 11.901 10.640 1.00 45.47 ? 19 ILE A H 1 +ATOM 291 H HA . ILE A 1 19 ? -66.245 10.117 8.764 1.00 46.23 ? 19 ILE A HA 1 +ATOM 292 H HB . ILE A 1 19 ? -65.358 12.815 8.717 1.00 50.32 ? 19 ILE A HB 1 +ATOM 293 H HG12 . ILE A 1 19 ? -67.579 13.043 9.010 1.00 56.29 ? 19 ILE A HG12 1 +ATOM 294 H HG13 . ILE A 1 19 ? -67.327 13.341 7.479 1.00 56.30 ? 19 ILE A HG13 1 +ATOM 295 H HG21 . ILE A 1 19 ? -64.306 11.663 7.025 1.00 47.54 ? 19 ILE A HG21 1 +ATOM 296 H HG22 . ILE A 1 19 ? -65.377 12.622 6.352 1.00 47.57 ? 19 ILE A HG22 1 +ATOM 297 H HG23 . ILE A 1 19 ? -65.685 11.071 6.504 1.00 47.55 ? 19 ILE A HG23 1 +ATOM 298 H HD11 . ILE A 1 19 ? -68.140 11.202 6.929 1.00 56.63 ? 19 ILE A HD11 1 +ATOM 299 H HD12 . ILE A 1 19 ? -69.238 12.041 7.711 1.00 56.63 ? 19 ILE A HD12 1 +ATOM 300 H HD13 . ILE A 1 19 ? -68.413 10.915 8.468 1.00 56.59 ? 19 ILE A HD13 1 +ATOM 301 N N . TYR A 1 20 ? -63.569 11.195 10.231 1.00 43.70 ? 20 TYR A N 1 +ATOM 302 C CA . TYR A 1 20 ? -62.095 11.051 10.380 1.00 41.53 ? 20 TYR A CA 1 +ATOM 303 C C . TYR A 1 20 ? -61.840 9.652 10.935 1.00 43.09 ? 20 TYR A C 1 +ATOM 304 O O . TYR A 1 20 ? -60.982 8.897 10.392 1.00 35.09 ? 20 TYR A O 1 +ATOM 305 C CB . TYR A 1 20 ? -61.451 12.211 11.156 1.00 39.34 ? 20 TYR A CB 1 +ATOM 306 C CG . TYR A 1 20 ? -59.956 12.045 11.324 1.00 38.80 ? 20 TYR A CG 1 +ATOM 307 C CD1 . TYR A 1 20 ? -59.105 12.052 10.222 1.00 34.43 ? 20 TYR A CD1 1 +ATOM 308 C CD2 . TYR A 1 20 ? -59.393 11.804 12.570 1.00 37.96 ? 20 TYR A CD2 1 +ATOM 309 C CE1 . TYR A 1 20 ? -57.741 11.852 10.365 1.00 30.67 ? 20 TYR A CE1 1 +ATOM 310 C CE2 . TYR A 1 20 ? -58.038 11.558 12.728 1.00 38.77 ? 20 TYR A CE2 1 +ATOM 311 C CZ . TYR A 1 20 ? -57.200 11.611 11.621 1.00 34.13 ? 20 TYR A CZ 1 +ATOM 312 O OH . TYR A 1 20 ? -55.884 11.363 11.822 1.00 32.07 ? 20 TYR A OH 1 +ATOM 313 H H . TYR A 1 20 ? -63.915 11.851 10.760 1.00 43.06 ? 20 TYR A H 1 +ATOM 314 H HA . TYR A 1 20 ? -61.710 11.069 9.467 1.00 41.78 ? 20 TYR A HA 1 +ATOM 315 H HB2 . TYR A 1 20 ? -61.631 13.048 10.679 1.00 39.71 ? 20 TYR A HB2 1 +ATOM 316 H HB3 . TYR A 1 20 ? -61.871 12.269 12.040 1.00 39.70 ? 20 TYR A HB3 1 +ATOM 317 H HD1 . TYR A 1 20 ? -59.460 12.212 9.363 1.00 34.59 ? 20 TYR A HD1 1 +ATOM 318 H HD2 . TYR A 1 20 ? -59.956 11.756 13.325 1.00 38.01 ? 20 TYR A HD2 1 +ATOM 319 H HE1 . TYR A 1 20 ? -57.180 11.864 9.607 1.00 32.66 ? 20 TYR A HE1 1 +ATOM 320 H HE2 . TYR A 1 20 ? -57.678 11.405 13.586 1.00 37.23 ? 20 TYR A HE2 1 +ATOM 321 H HH . TYR A 1 20 ? -55.438 11.575 10.988 1.00 30.70 ? 20 TYR A HH 1 +ATOM 322 N N . GLN A 1 21 ? -62.613 9.238 11.949 1.00 39.67 ? 21 GLN A N 1 +ATOM 323 C CA . GLN A 1 21 ? -62.393 7.898 12.543 1.00 38.45 ? 21 GLN A CA 1 +ATOM 324 C C . GLN A 1 21 ? -62.691 6.791 11.529 1.00 35.27 ? 21 GLN A C 1 +ATOM 325 O O . GLN A 1 21 ? -61.981 5.774 11.605 1.00 39.62 ? 21 GLN A O 1 +ATOM 326 C CB . GLN A 1 21 ? -63.198 7.710 13.840 1.00 47.52 ? 21 GLN A CB 1 +ATOM 327 C CG . GLN A 1 21 ? -62.599 8.478 15.013 1.00 59.95 ? 21 GLN A CG 1 +ATOM 328 C CD . GLN A 1 21 ? -61.153 8.116 15.280 1.00 67.62 ? 21 GLN A CD 1 +ATOM 329 O OE1 . GLN A 1 21 ? -60.761 6.947 15.227 1.00 68.78 ? 21 GLN A OE1 1 +ATOM 330 N NE2 . GLN A 1 21 ? -60.336 9.132 15.529 1.00 66.58 ? 21 GLN A NE2 1 +ATOM 331 H H . GLN A 1 21 ? -63.280 9.733 12.322 1.00 40.20 ? 21 GLN A H 1 +ATOM 332 H HA . GLN A 1 21 ? -61.438 7.837 12.771 1.00 39.70 ? 21 GLN A HA 1 +ATOM 333 H HB2 . GLN A 1 21 ? -64.117 8.015 13.689 1.00 47.73 ? 21 GLN A HB2 1 +ATOM 334 H HB3 . GLN A 1 21 ? -63.227 6.756 14.059 1.00 47.72 ? 21 GLN A HB3 1 +ATOM 335 H HG2 . GLN A 1 21 ? -62.660 9.435 14.826 1.00 58.40 ? 21 GLN A HG2 1 +ATOM 336 H HG3 . GLN A 1 21 ? -63.127 8.297 15.819 1.00 58.38 ? 21 GLN A HG3 1 +ATOM 337 H HE21 . GLN A 1 21 ? -59.460 8.996 15.560 1.00 66.89 ? 21 GLN A HE21 1 +ATOM 338 H HE22 . GLN A 1 21 ? -60.665 9.945 15.664 1.00 66.84 ? 21 GLN A HE22 1 +ATOM 339 N N . ASP A 1 22 ? -63.664 6.962 10.623 1.00 40.07 ? 22 ASP A N 1 +ATOM 340 C CA . ASP A 1 22 ? -63.968 5.986 9.528 1.00 44.52 ? 22 ASP A CA 1 +ATOM 341 C C . ASP A 1 22 ? -62.722 5.777 8.638 1.00 42.28 ? 22 ASP A C 1 +ATOM 342 O O . ASP A 1 22 ? -62.329 4.600 8.314 1.00 38.29 ? 22 ASP A O 1 +ATOM 343 C CB . ASP A 1 22 ? -65.154 6.455 8.657 1.00 57.52 ? 22 ASP A CB 1 +ATOM 344 C CG . ASP A 1 22 ? -66.549 6.491 9.299 1.00 66.85 ? 22 ASP A CG 1 +ATOM 345 O OD1 . ASP A 1 22 ? -66.715 5.956 10.427 1.00 60.76 ? 22 ASP A OD1 1 +ATOM 346 O OD2 . ASP A 1 22 ? -67.483 7.089 8.663 1.00 71.80 ? 22 ASP A OD2 1 +ATOM 347 H H . ASP A 1 22 ? -64.211 7.691 10.623 1.00 39.93 ? 22 ASP A H 1 +ATOM 348 H HA . ASP A 1 22 ? -64.207 5.123 9.941 1.00 45.41 ? 22 ASP A HA 1 +ATOM 349 H HB2 . ASP A 1 22 ? -64.958 7.360 8.339 1.00 55.99 ? 22 ASP A HB2 1 +ATOM 350 H HB3 . ASP A 1 22 ? -65.207 5.870 7.872 1.00 56.04 ? 22 ASP A HB3 1 +ATOM 351 N N . ILE A 1 23 ? -62.071 6.877 8.258 1.00 40.51 ? 23 ILE A N 1 +ATOM 352 C CA . ILE A 1 23 ? -60.794 6.833 7.487 1.00 39.53 ? 23 ILE A CA 1 +ATOM 353 C C . ILE A 1 23 ? -59.744 6.057 8.289 1.00 35.06 ? 23 ILE A C 1 +ATOM 354 O O . ILE A 1 23 ? -59.104 5.153 7.735 1.00 33.47 ? 23 ILE A O 1 +ATOM 355 C CB . ILE A 1 23 ? -60.351 8.262 7.109 1.00 40.84 ? 23 ILE A CB 1 +ATOM 356 C CG1 . ILE A 1 23 ? -61.296 8.817 6.037 1.00 41.41 ? 23 ILE A CG1 1 +ATOM 357 C CG2 . ILE A 1 23 ? -58.883 8.297 6.674 1.00 43.03 ? 23 ILE A CG2 1 +ATOM 358 C CD1 . ILE A 1 23 ? -61.297 10.283 5.922 1.00 48.83 ? 23 ILE A CD1 1 +ATOM 359 H H . ILE A 1 23 ? -62.365 7.718 8.445 1.00 40.70 ? 23 ILE A H 1 +ATOM 360 H HA . ILE A 1 23 ? -60.961 6.345 6.661 1.00 39.05 ? 23 ILE A HA 1 +ATOM 361 H HB . ILE A 1 23 ? -60.442 8.830 7.912 1.00 41.09 ? 23 ILE A HB 1 +ATOM 362 H HG12 . ILE A 1 23 ? -61.043 8.435 5.169 1.00 42.91 ? 23 ILE A HG12 1 +ATOM 363 H HG13 . ILE A 1 23 ? -62.210 8.521 6.239 1.00 42.89 ? 23 ILE A HG13 1 +ATOM 364 H HG21 . ILE A 1 23 ? -58.310 8.090 7.433 1.00 42.33 ? 23 ILE A HG21 1 +ATOM 365 H HG22 . ILE A 1 23 ? -58.663 9.184 6.338 1.00 42.36 ? 23 ILE A HG22 1 +ATOM 366 H HG23 . ILE A 1 23 ? -58.736 7.641 5.969 1.00 42.34 ? 23 ILE A HG23 1 +ATOM 367 H HD11 . ILE A 1 23 ? -61.549 10.678 6.775 1.00 46.40 ? 23 ILE A HD11 1 +ATOM 368 H HD12 . ILE A 1 23 ? -61.934 10.556 5.239 1.00 46.41 ? 23 ILE A HD12 1 +ATOM 369 H HD13 . ILE A 1 23 ? -60.408 10.591 5.673 1.00 46.35 ? 23 ILE A HD13 1 +ATOM 370 N N . ARG A 1 24 ? -59.563 6.376 9.568 1.00 34.94 ? 24 ARG A N 1 +ATOM 371 C CA . ARG A 1 24 ? -58.550 5.692 10.408 1.00 37.72 ? 24 ARG A CA 1 +ATOM 372 C C . ARG A 1 24 ? -58.814 4.180 10.424 1.00 38.51 ? 24 ARG A C 1 +ATOM 373 O O . ARG A 1 24 ? -57.849 3.382 10.320 1.00 33.41 ? 24 ARG A O 1 +ATOM 374 C CB . ARG A 1 24 ? -58.512 6.327 11.799 1.00 41.58 ? 24 ARG A CB 1 +ATOM 375 C CG . ARG A 1 24 ? -57.594 7.540 11.916 1.00 49.81 ? 24 ARG A CG 1 +ATOM 376 C CD . ARG A 1 24 ? -57.663 8.197 13.281 1.00 53.43 ? 24 ARG A CD 1 +ATOM 377 N NE . ARG A 1 24 ? -57.707 7.167 14.297 1.00 76.57 ? 24 ARG A NE 1 +ATOM 378 C CZ . ARG A 1 24 ? -56.692 6.747 15.037 1.00 83.23 ? 24 ARG A CZ 1 +ATOM 379 N NH1 . ARG A 1 24 ? -55.498 7.297 14.908 1.00 88.53 ? 24 ARG A NH1 1 +ATOM 380 N NH2 . ARG A 1 24 ? -56.893 5.787 15.929 1.00 88.22 ? 24 ARG A NH2 1 +ATOM 381 H H . ARG A 1 24 ? -60.024 7.045 9.987 1.00 35.65 ? 24 ARG A H 1 +ATOM 382 H HA . ARG A 1 24 ? -57.669 5.839 9.985 1.00 38.04 ? 24 ARG A HA 1 +ATOM 383 H HB2 . ARG A 1 24 ? -59.430 6.596 12.050 1.00 42.38 ? 24 ARG A HB2 1 +ATOM 384 H HB3 . ARG A 1 24 ? -58.213 5.639 12.443 1.00 42.50 ? 24 ARG A HB3 1 +ATOM 385 H HG2 . ARG A 1 24 ? -56.661 7.261 11.742 1.00 48.50 ? 24 ARG A HG2 1 +ATOM 386 H HG3 . ARG A 1 24 ? -57.845 8.208 11.231 1.00 48.52 ? 24 ARG A HG3 1 +ATOM 387 H HD2 . ARG A 1 24 ? -56.884 8.790 13.419 1.00 57.42 ? 24 ARG A HD2 1 +ATOM 388 H HD3 . ARG A 1 24 ? -58.485 8.744 13.339 1.00 57.28 ? 24 ARG A HD3 1 +ATOM 389 H HE . ARG A 1 24 ? -58.499 6.762 14.431 1.00 72.32 ? 24 ARG A HE 1 +ATOM 390 H HH11 . ARG A 1 24 ? -55.356 7.947 14.305 1.00 85.79 ? 24 ARG A HH11 1 +ATOM 391 H HH12 . ARG A 1 24 ? -54.820 7.005 15.421 1.00 85.90 ? 24 ARG A HH12 1 +ATOM 392 H HH21 . ARG A 1 24 ? -57.710 5.421 16.020 1.00 85.74 ? 24 ARG A HH21 1 +ATOM 393 H HH22 . ARG A 1 24 ? -56.213 5.501 16.443 1.00 85.74 ? 24 ARG A HH22 1 +ATOM 394 N N . HIS A 1 25 ? -60.079 3.778 10.464 1.00 38.93 ? 25 HIS A N 1 +ATOM 395 C CA . HIS A 1 25 ? -60.489 2.348 10.552 1.00 42.74 ? 25 HIS A CA 1 +ATOM 396 C C . HIS A 1 25 ? -60.234 1.604 9.230 1.00 39.94 ? 25 HIS A C 1 +ATOM 397 O O . HIS A 1 25 ? -59.761 0.459 9.279 1.00 40.92 ? 25 HIS A O 1 +ATOM 398 C CB . HIS A 1 25 ? -61.957 2.284 11.018 1.00 50.91 ? 25 HIS A CB 1 +ATOM 399 C CG . HIS A 1 25 ? -62.407 0.891 11.281 1.00 66.28 ? 25 HIS A CG 1 +ATOM 400 N ND1 . HIS A 1 25 ? -62.008 0.199 12.411 1.00 83.21 ? 25 HIS A ND1 1 +ATOM 401 C CD2 . HIS A 1 25 ? -63.170 0.039 10.557 1.00 67.29 ? 25 HIS A CD2 1 +ATOM 402 C CE1 . HIS A 1 25 ? -62.509 -1.017 12.377 1.00 72.72 ? 25 HIS A CE1 1 +ATOM 403 N NE2 . HIS A 1 25 ? -63.217 -1.139 11.247 1.00 64.51 ? 25 HIS A NE2 1 +ATOM 404 H H . HIS A 1 25 ? -60.790 4.348 10.446 1.00 39.70 ? 25 HIS A H 1 +ATOM 405 H HA . HIS A 1 25 ? -59.932 1.924 11.246 1.00 42.83 ? 25 HIS A HA 1 +ATOM 406 H HB2 . HIS A 1 25 ? -62.060 2.819 11.837 1.00 52.00 ? 25 HIS A HB2 1 +ATOM 407 H HB3 . HIS A 1 25 ? -62.531 2.681 10.324 1.00 52.00 ? 25 HIS A HB3 1 +ATOM 408 H HD1 . HIS A 1 25 ? -61.321 0.771 12.968 1.00 68.71 ? 25 HIS A HD1 1 +ATOM 409 H HD2 . HIS A 1 25 ? -63.578 0.215 9.730 1.00 66.47 ? 25 HIS A HD2 1 +ATOM 410 H HE1 . HIS A 1 25 ? -62.395 -1.680 13.036 1.00 72.48 ? 25 HIS A HE1 1 +ATOM 411 H HE2 . HIS A 1 25 ? -63.576 -1.728 11.201 1.00 61.49 ? 25 HIS A HE2 1 +ATOM 412 N N . GLU A 1 26 ? -60.457 2.239 8.085 1.00 41.00 ? 26 GLU A N 1 +ATOM 413 C CA . GLU A 1 26 ? -60.321 1.608 6.736 1.00 37.76 ? 26 GLU A CA 1 +ATOM 414 C C . GLU A 1 26 ? -58.888 1.689 6.180 1.00 37.22 ? 26 GLU A C 1 +ATOM 415 O O . GLU A 1 26 ? -58.581 0.955 5.224 1.00 32.00 ? 26 GLU A O 1 +ATOM 416 C CB . GLU A 1 26 ? -61.368 2.239 5.817 1.00 43.56 ? 26 GLU A CB 1 +ATOM 417 C CG . GLU A 1 26 ? -62.786 1.712 6.099 1.00 51.10 ? 26 GLU A CG 1 +ATOM 418 C CD . GLU A 1 26 ? -62.922 0.193 5.964 1.00 61.74 ? 26 GLU A CD 1 +ATOM 419 O OE1 . GLU A 1 26 ? -62.667 -0.298 4.857 1.00 61.31 ? 26 GLU A OE1 1 +ATOM 420 O OE2 . GLU A 1 26 ? -63.199 -0.501 6.981 1.00 72.26 ? 26 GLU A OE2 1 +ATOM 421 H H . GLU A 1 26 ? -60.706 3.115 8.055 1.00 39.99 ? 26 GLU A H 1 +ATOM 422 H HA . GLU A 1 26 ? -60.543 0.655 6.836 1.00 39.37 ? 26 GLU A HA 1 +ATOM 423 H HB2 . GLU A 1 26 ? -61.355 3.211 5.937 1.00 43.73 ? 26 GLU A HB2 1 +ATOM 424 H HB3 . GLU A 1 26 ? -61.132 2.042 4.886 1.00 43.73 ? 26 GLU A HB3 1 +ATOM 425 H HG2 . GLU A 1 26 ? -63.048 1.970 7.009 1.00 51.47 ? 26 GLU A HG2 1 +ATOM 426 H HG3 . GLU A 1 26 ? -63.416 2.136 5.477 1.00 51.47 ? 26 GLU A HG3 1 +ATOM 427 N N . ALA A 1 27 ? -57.986 2.438 6.809 1.00 37.55 ? 27 ALA A N 1 +ATOM 428 C CA . ALA A 1 27 ? -56.636 2.714 6.272 1.00 34.60 ? 27 ALA A CA 1 +ATOM 429 C C . ALA A 1 27 ? -55.843 1.410 6.211 1.00 35.86 ? 27 ALA A C 1 +ATOM 430 O O . ALA A 1 27 ? -55.962 0.552 7.085 1.00 31.57 ? 27 ALA A O 1 +ATOM 431 C CB . ALA A 1 27 ? -55.910 3.763 7.094 1.00 37.08 ? 27 ALA A CB 1 +ATOM 432 H H . ALA A 1 27 ? -58.131 2.837 7.615 1.00 36.77 ? 27 ALA A H 1 +ATOM 433 H HA . ALA A 1 27 ? -56.737 3.055 5.352 1.00 35.83 ? 27 ALA A HA 1 +ATOM 434 H HB1 . ALA A 1 27 ? -55.026 3.917 6.719 1.00 36.30 ? 27 ALA A HB1 1 +ATOM 435 H HB2 . ALA A 1 27 ? -56.415 4.594 7.079 1.00 36.30 ? 27 ALA A HB2 1 +ATOM 436 H HB3 . ALA A 1 27 ? -55.823 3.455 8.011 1.00 36.30 ? 27 ALA A HB3 1 +ATOM 437 N N . SER A 1 28 ? -54.973 1.298 5.234 1.00 29.72 ? 28 SER A N 1 +ATOM 438 C CA . SER A 1 28 ? -54.033 0.178 5.040 1.00 31.62 ? 28 SER A CA 1 +ATOM 439 C C . SER A 1 28 ? -53.117 -0.024 6.248 1.00 34.51 ? 28 SER A C 1 +ATOM 440 O O . SER A 1 28 ? -52.714 0.970 6.891 1.00 35.38 ? 28 SER A O 1 +ATOM 441 C CB . SER A 1 28 ? -53.194 0.438 3.789 1.00 31.96 ? 28 SER A CB 1 +ATOM 442 O OG . SER A 1 28 ? -54.063 0.572 2.678 1.00 34.42 ? 28 SER A OG 1 +ATOM 443 H H . SER A 1 28 ? -54.867 1.946 4.597 1.00 31.54 ? 28 SER A H 1 +ATOM 444 H HA . SER A 1 28 ? -54.562 -0.646 4.902 1.00 31.86 ? 28 SER A HA 1 +ATOM 445 H HB2 . SER A 1 28 ? -52.673 1.271 3.907 1.00 32.44 ? 28 SER A HB2 1 +ATOM 446 H HB3 . SER A 1 28 ? -52.564 -0.310 3.644 1.00 32.42 ? 28 SER A HB3 1 +ATOM 447 H HG . SER A 1 28 ? -53.521 0.696 2.041 1.00 30.72 ? 28 SER A HG 1 +ATOM 448 N N . ASP A 1 29 ? -52.737 -1.284 6.481 1.00 35.33 ? 29 ASP A N 1 +ATOM 449 C CA . ASP A 1 29 ? -51.702 -1.683 7.463 1.00 35.42 ? 29 ASP A CA 1 +ATOM 450 C C . ASP A 1 29 ? -50.736 -2.614 6.748 1.00 38.97 ? 29 ASP A C 1 +ATOM 451 O O . ASP A 1 29 ? -51.168 -3.639 6.230 1.00 39.46 ? 29 ASP A O 1 +ATOM 452 C CB . ASP A 1 29 ? -52.338 -2.230 8.745 1.00 44.25 ? 29 ASP A CB 1 +ATOM 453 C CG . ASP A 1 29 ? -51.341 -2.376 9.882 1.00 51.72 ? 29 ASP A CG 1 +ATOM 454 O OD1 . ASP A 1 29 ? -50.357 -1.613 9.903 1.00 58.54 ? 29 ASP A OD1 1 +ATOM 455 O OD2 . ASP A 1 29 ? -51.567 -3.250 10.723 1.00 56.35 ? 29 ASP A OD2 1 +ATOM 456 H H . ASP A 1 29 ? -53.106 -1.991 6.040 1.00 35.15 ? 29 ASP A H 1 +ATOM 457 H HA . ASP A 1 29 ? -51.205 -0.869 7.711 1.00 37.63 ? 29 ASP A HA 1 +ATOM 458 H HB2 . ASP A 1 29 ? -53.050 -1.624 9.034 1.00 43.56 ? 29 ASP A HB2 1 +ATOM 459 H HB3 . ASP A 1 29 ? -52.735 -3.106 8.562 1.00 43.58 ? 29 ASP A HB3 1 +ATOM 460 N N . PHE A 1 30 ? -49.496 -2.167 6.568 1.00 29.20 ? 30 PHE A N 1 +ATOM 461 C CA . PHE A 1 30 ? -48.433 -2.906 5.897 1.00 30.22 ? 30 PHE A CA 1 +ATOM 462 C C . PHE A 1 30 ? -47.286 -2.973 6.895 1.00 27.98 ? 30 PHE A C 1 +ATOM 463 O O . PHE A 1 30 ? -47.180 -2.138 7.785 1.00 28.82 ? 30 PHE A O 1 +ATOM 464 C CB . PHE A 1 30 ? -48.084 -2.235 4.562 1.00 29.14 ? 30 PHE A CB 1 +ATOM 465 C CG . PHE A 1 30 ? -49.142 -2.296 3.487 1.00 28.98 ? 30 PHE A CG 1 +ATOM 466 C CD1 . PHE A 1 30 ? -49.524 -3.507 2.903 1.00 28.88 ? 30 PHE A CD1 1 +ATOM 467 C CD2 . PHE A 1 30 ? -49.755 -1.137 3.051 1.00 26.99 ? 30 PHE A CD2 1 +ATOM 468 C CE1 . PHE A 1 30 ? -50.526 -3.529 1.948 1.00 27.86 ? 30 PHE A CE1 1 +ATOM 469 C CE2 . PHE A 1 30 ? -50.713 -1.153 2.064 1.00 28.69 ? 30 PHE A CE2 1 +ATOM 470 C CZ . PHE A 1 30 ? -51.099 -2.358 1.508 1.00 28.54 ? 30 PHE A CZ 1 +ATOM 471 H H . PHE A 1 30 ? -49.220 -1.346 6.852 1.00 31.52 ? 30 PHE A H 1 +ATOM 472 H HA . PHE A 1 30 ? -48.749 -3.827 5.717 1.00 29.42 ? 30 PHE A HA 1 +ATOM 473 H HB2 . PHE A 1 30 ? -47.877 -1.294 4.742 1.00 29.33 ? 30 PHE A HB2 1 +ATOM 474 H HB3 . PHE A 1 30 ? -47.268 -2.652 4.217 1.00 29.34 ? 30 PHE A HB3 1 +ATOM 475 H HD1 . PHE A 1 30 ? -49.138 -4.315 3.202 1.00 28.63 ? 30 PHE A HD1 1 +ATOM 476 H HD2 . PHE A 1 30 ? -49.491 -0.310 3.423 1.00 27.90 ? 30 PHE A HD2 1 +ATOM 477 H HE1 . PHE A 1 30 ? -50.776 -4.348 1.553 1.00 28.26 ? 30 PHE A HE1 1 +ATOM 478 H HE2 . PHE A 1 30 ? -51.118 -0.348 1.784 1.00 28.28 ? 30 PHE A HE2 1 +ATOM 479 H HZ . PHE A 1 30 ? -51.767 -2.378 0.841 1.00 28.41 ? 30 PHE A HZ 1 +ATOM 480 N N . PRO A 1 31 ? -46.385 -3.942 6.771 1.00 29.60 ? 31 PRO A N 1 +ATOM 481 C CA . PRO A 1 31 ? -45.215 -4.002 7.640 1.00 31.18 ? 31 PRO A CA 1 +ATOM 482 C C . PRO A 1 31 ? -44.216 -2.830 7.452 1.00 34.21 ? 31 PRO A C 1 +ATOM 483 O O . PRO A 1 31 ? -43.984 -2.380 6.312 1.00 29.06 ? 31 PRO A O 1 +ATOM 484 C CB . PRO A 1 31 ? -44.524 -5.314 7.261 1.00 32.87 ? 31 PRO A CB 1 +ATOM 485 C CG . PRO A 1 31 ? -45.082 -5.716 5.903 1.00 31.78 ? 31 PRO A CG 1 +ATOM 486 C CD . PRO A 1 31 ? -46.435 -5.053 5.798 1.00 32.18 ? 31 PRO A CD 1 +ATOM 487 H HA . PRO A 1 31 ? -45.512 -4.048 8.583 1.00 31.74 ? 31 PRO A HA 1 +ATOM 488 H HB2 . PRO A 1 31 ? -43.552 -5.192 7.209 1.00 32.21 ? 31 PRO A HB2 1 +ATOM 489 H HB3 . PRO A 1 31 ? -44.715 -6.008 7.927 1.00 32.21 ? 31 PRO A HB3 1 +ATOM 490 H HG2 . PRO A 1 31 ? -44.492 -5.410 5.184 1.00 32.13 ? 31 PRO A HG2 1 +ATOM 491 H HG3 . PRO A 1 31 ? -45.170 -6.689 5.842 1.00 32.13 ? 31 PRO A HG3 1 +ATOM 492 H HD2 . PRO A 1 31 ? -46.588 -4.719 4.895 1.00 31.45 ? 31 PRO A HD2 1 +ATOM 493 H HD3 . PRO A 1 31 ? -47.148 -5.679 6.025 1.00 31.46 ? 31 PRO A HD3 1 +ATOM 494 N N . SER A 1 32 ? -43.613 -2.423 8.582 1.00 31.44 ? 32 SER A N 1 +ATOM 495 C CA . SER A 1 32 ? -42.470 -1.469 8.683 1.00 30.93 ? 32 SER A CA 1 +ATOM 496 C C . SER A 1 32 ? -41.320 -2.120 9.456 1.00 30.12 ? 32 SER A C 1 +ATOM 497 O O . SER A 1 32 ? -40.874 -1.533 10.473 1.00 33.45 ? 32 SER A O 1 +ATOM 498 C CB . SER A 1 32 ? -42.892 -0.229 9.372 1.00 29.49 ? 32 SER A CB 1 +ATOM 499 O OG . SER A 1 32 ? -44.000 0.353 8.725 1.00 39.51 ? 32 SER A OG 1 +ATOM 500 H H . SER A 1 32 ? -43.879 -2.714 9.406 1.00 31.94 ? 32 SER A H 1 +ATOM 501 H HA . SER A 1 32 ? -42.159 -1.245 7.772 1.00 30.59 ? 32 SER A HA 1 +ATOM 502 H HB2 . SER A 1 32 ? -43.131 -0.436 10.309 1.00 32.02 ? 32 SER A HB2 1 +ATOM 503 H HB3 . SER A 1 32 ? -42.141 0.416 9.380 1.00 31.97 ? 32 SER A HB3 1 +ATOM 504 H HG . SER A 1 32 ? -44.269 1.087 9.226 1.00 34.48 ? 32 SER A HG 1 +ATOM 505 N N . ARG A 1 33 ? -40.856 -3.279 9.034 1.00 32.34 ? 33 ARG A N 1 +ATOM 506 C CA . ARG A 1 33 ? -39.844 -4.055 9.820 1.00 37.08 ? 33 ARG A CA 1 +ATOM 507 C C . ARG A 1 33 ? -38.488 -3.352 9.800 1.00 36.65 ? 33 ARG A C 1 +ATOM 508 O O . ARG A 1 33 ? -37.813 -3.356 10.859 1.00 33.03 ? 33 ARG A O 1 +ATOM 509 C CB . ARG A 1 33 ? -39.681 -5.489 9.293 1.00 38.13 ? 33 ARG A CB 1 +ATOM 510 C CG . ARG A 1 33 ? -40.845 -6.396 9.675 1.00 47.69 ? 33 ARG A CG 1 +ATOM 511 C CD . ARG A 1 33 ? -40.951 -7.666 8.825 1.00 58.91 ? 33 ARG A CD 1 +ATOM 512 N NE . ARG A 1 33 ? -42.329 -8.175 8.848 1.00 63.76 ? 33 ARG A NE 1 +ATOM 513 C CZ . ARG A 1 33 ? -43.020 -8.605 7.770 1.00 61.80 ? 33 ARG A CZ 1 +ATOM 514 N NH1 . ARG A 1 33 ? -42.448 -8.646 6.578 1.00 46.60 ? 33 ARG A NH1 1 +ATOM 515 N NH2 . ARG A 1 33 ? -44.281 -9.022 7.889 1.00 62.61 ? 33 ARG A NH2 1 +ATOM 516 H H . ARG A 1 33 ? -41.123 -3.674 8.254 1.00 32.87 ? 33 ARG A H 1 +ATOM 517 H HA . ARG A 1 33 ? -40.157 -4.102 10.757 1.00 36.22 ? 33 ARG A HA 1 +ATOM 518 H HB2 . ARG A 1 33 ? -39.606 -5.458 8.307 1.00 39.95 ? 33 ARG A HB2 1 +ATOM 519 H HB3 . ARG A 1 33 ? -38.842 -5.870 9.652 1.00 39.93 ? 33 ARG A HB3 1 +ATOM 520 H HG2 . ARG A 1 33 ? -40.745 -6.662 10.622 1.00 47.55 ? 33 ARG A HG2 1 +ATOM 521 H HG3 . ARG A 1 33 ? -41.689 -5.888 9.594 1.00 47.58 ? 33 ARG A HG3 1 +ATOM 522 H HD2 . ARG A 1 33 ? -40.691 -7.457 7.892 1.00 57.01 ? 33 ARG A HD2 1 +ATOM 523 H HD3 . ARG A 1 33 ? -40.330 -8.353 9.173 1.00 57.08 ? 33 ARG A HD3 1 +ATOM 524 H HE . ARG A 1 33 ? -42.762 -8.161 9.636 1.00 61.67 ? 33 ARG A HE 1 +ATOM 525 H HH11 . ARG A 1 33 ? -41.604 -8.359 6.464 1.00 51.63 ? 33 ARG A HH11 1 +ATOM 526 H HH12 . ARG A 1 33 ? -42.920 -8.939 5.871 1.00 51.61 ? 33 ARG A HH12 1 +ATOM 527 H HH21 . ARG A 1 33 ? -44.675 -9.018 8.698 1.00 61.76 ? 33 ARG A HH21 1 +ATOM 528 H HH22 . ARG A 1 33 ? -44.728 -9.330 7.172 1.00 61.76 ? 33 ARG A HH22 1 +ATOM 529 N N . VAL A 1 34 ? -38.064 -2.769 8.675 1.00 29.59 ? 34 VAL A N 1 +ATOM 530 C CA . VAL A 1 34 ? -36.735 -2.097 8.619 1.00 33.18 ? 34 VAL A CA 1 +ATOM 531 C C . VAL A 1 34 ? -36.720 -0.917 9.622 1.00 30.56 ? 34 VAL A C 1 +ATOM 532 O O . VAL A 1 34 ? -35.726 -0.820 10.412 1.00 31.92 ? 34 VAL A O 1 +ATOM 533 C CB . VAL A 1 34 ? -36.322 -1.705 7.190 1.00 33.28 ? 34 VAL A CB 1 +ATOM 534 C CG1 . VAL A 1 34 ? -34.967 -1.030 7.187 1.00 33.38 ? 34 VAL A CG1 1 +ATOM 535 C CG2 . VAL A 1 34 ? -36.291 -2.899 6.242 1.00 35.87 ? 34 VAL A CG2 1 +ATOM 536 H H . VAL A 1 34 ? -38.547 -2.736 7.904 1.00 31.99 ? 34 VAL A H 1 +ATOM 537 H HA . VAL A 1 34 ? -36.079 -2.745 8.934 1.00 31.99 ? 34 VAL A HA 1 +ATOM 538 H HB . VAL A 1 34 ? -36.989 -1.058 6.849 1.00 33.76 ? 34 VAL A HB 1 +ATOM 539 H HG11 . VAL A 1 34 ? -35.012 -0.201 7.694 1.00 33.34 ? 34 VAL A HG11 1 +ATOM 540 H HG12 . VAL A 1 34 ? -34.705 -0.833 6.270 1.00 33.34 ? 34 VAL A HG12 1 +ATOM 541 H HG13 . VAL A 1 34 ? -34.308 -1.622 7.591 1.00 33.34 ? 34 VAL A HG13 1 +ATOM 542 H HG21 . VAL A 1 34 ? -35.682 -3.574 6.589 1.00 35.04 ? 34 VAL A HG21 1 +ATOM 543 H HG22 . VAL A 1 34 ? -35.987 -2.609 5.364 1.00 35.04 ? 34 VAL A HG22 1 +ATOM 544 H HG23 . VAL A 1 34 ? -37.184 -3.278 6.165 1.00 35.02 ? 34 VAL A HG23 1 +ATOM 545 N N . ALA A 1 35 ? -37.779 -0.122 9.689 1.00 29.72 ? 35 ALA A N 1 +ATOM 546 C CA . ALA A 1 35 ? -37.878 1.064 10.592 1.00 28.87 ? 35 ALA A CA 1 +ATOM 547 C C . ALA A 1 35 ? -37.637 0.628 12.043 1.00 35.70 ? 35 ALA A C 1 +ATOM 548 O O . ALA A 1 35 ? -37.106 1.444 12.820 1.00 28.89 ? 35 ALA A O 1 +ATOM 549 C CB . ALA A 1 35 ? -39.213 1.772 10.488 1.00 27.61 ? 35 ALA A CB 1 +ATOM 550 H H . ALA A 1 35 ? -38.528 -0.239 9.184 1.00 29.71 ? 35 ALA A H 1 +ATOM 551 H HA . ALA A 1 35 ? -37.168 1.699 10.341 1.00 29.95 ? 35 ALA A HA 1 +ATOM 552 H HB1 . ALA A 1 35 ? -39.210 2.558 11.061 1.00 27.99 ? 35 ALA A HB1 1 +ATOM 553 H HB2 . ALA A 1 35 ? -39.366 2.044 9.568 1.00 27.98 ? 35 ALA A HB2 1 +ATOM 554 H HB3 . ALA A 1 35 ? -39.923 1.171 10.769 1.00 27.99 ? 35 ALA A HB3 1 +ATOM 555 N N . LYS A 1 36 ? -38.084 -0.574 12.419 1.00 32.25 ? 36 LYS A N 1 +ATOM 556 C CA . LYS A 1 36 ? -38.095 -1.011 13.846 1.00 35.95 ? 36 LYS A CA 1 +ATOM 557 C C . LYS A 1 36 ? -36.805 -1.746 14.201 1.00 32.52 ? 36 LYS A C 1 +ATOM 558 O O . LYS A 1 36 ? -36.676 -2.079 15.399 1.00 35.79 ? 36 LYS A O 1 +ATOM 559 C CB . LYS A 1 36 ? -39.338 -1.865 14.141 1.00 37.18 ? 36 LYS A CB 1 +ATOM 560 C CG . LYS A 1 36 ? -40.657 -1.113 14.007 1.00 49.82 ? 36 LYS A CG 1 +ATOM 561 C CD . LYS A 1 36 ? -41.806 -2.003 13.575 1.00 62.92 ? 36 LYS A CD 1 +ATOM 562 C CE . LYS A 1 36 ? -43.103 -1.270 13.287 1.00 69.70 ? 36 LYS A CE 1 +ATOM 563 N NZ . LYS A 1 36 ? -44.204 -2.221 12.992 1.00 79.40 ? 36 LYS A NZ 1 +ATOM 564 H H . LYS A 1 36 ? -38.417 -1.189 11.837 1.00 33.87 ? 36 LYS A H 1 +ATOM 565 H HA . LYS A 1 36 ? -38.145 -0.202 14.407 1.00 34.76 ? 36 LYS A HA 1 +ATOM 566 H HB2 . LYS A 1 36 ? -39.345 -2.628 13.526 1.00 39.60 ? 36 LYS A HB2 1 +ATOM 567 H HB3 . LYS A 1 36 ? -39.268 -2.215 15.054 1.00 39.53 ? 36 LYS A HB3 1 +ATOM 568 H HG2 . LYS A 1 36 ? -40.876 -0.701 14.870 1.00 49.09 ? 36 LYS A HG2 1 +ATOM 569 H HG3 . LYS A 1 36 ? -40.547 -0.394 13.349 1.00 49.03 ? 36 LYS A HG3 1 +ATOM 570 H HD2 . LYS A 1 36 ? -41.535 -2.486 12.767 1.00 60.87 ? 36 LYS A HD2 1 +ATOM 571 H HD3 . LYS A 1 36 ? -41.970 -2.666 14.280 1.00 60.97 ? 36 LYS A HD3 1 +ATOM 572 H HE2 . LYS A 1 36 ? -43.350 -0.727 14.059 1.00 70.08 ? 36 LYS A HE2 1 +ATOM 573 H HE3 . LYS A 1 36 ? -42.982 -0.676 12.524 1.00 69.95 ? 36 LYS A HE3 1 +ATOM 574 H HZ1 . LYS A 1 36 ? -43.992 -2.723 12.267 1.00 76.18 ? 36 LYS A HZ1 1 +ATOM 575 H HZ2 . LYS A 1 36 ? -44.970 -1.765 12.825 1.00 76.18 ? 36 LYS A HZ2 1 +ATOM 576 H HZ3 . LYS A 1 36 ? -44.335 -2.769 13.704 1.00 76.18 ? 36 LYS A HZ3 1 +ATOM 577 N N . LEU A 1 37 ? -35.878 -2.003 13.279 1.00 36.51 ? 37 LEU A N 1 +ATOM 578 C CA . LEU A 1 37 ? -34.573 -2.639 13.641 1.00 35.01 ? 37 LEU A CA 1 +ATOM 579 C C . LEU A 1 37 ? -33.868 -1.772 14.699 1.00 44.23 ? 37 LEU A C 1 +ATOM 580 O O . LEU A 1 37 ? -33.921 -0.529 14.695 1.00 39.06 ? 37 LEU A O 1 +ATOM 581 C CB . LEU A 1 37 ? -33.658 -2.844 12.439 1.00 37.86 ? 37 LEU A CB 1 +ATOM 582 C CG . LEU A 1 37 ? -34.126 -3.813 11.343 1.00 39.83 ? 37 LEU A CG 1 +ATOM 583 C CD1 . LEU A 1 37 ? -33.219 -3.739 10.140 1.00 36.44 ? 37 LEU A CD1 1 +ATOM 584 C CD2 . LEU A 1 37 ? -34.219 -5.268 11.848 1.00 40.84 ? 37 LEU A CD2 1 +ATOM 585 H H . LEU A 1 37 ? -35.979 -1.814 12.394 1.00 35.19 ? 37 LEU A H 1 +ATOM 586 H HA . LEU A 1 37 ? -34.772 -3.514 14.038 1.00 37.54 ? 37 LEU A HA 1 +ATOM 587 H HB2 . LEU A 1 37 ? -33.507 -1.971 12.025 1.00 37.62 ? 37 LEU A HB2 1 +ATOM 588 H HB3 . LEU A 1 37 ? -32.793 -3.158 12.770 1.00 37.63 ? 37 LEU A HB3 1 +ATOM 589 H HG . LEU A 1 37 ? -35.030 -3.533 11.057 1.00 38.96 ? 37 LEU A HG 1 +ATOM 590 H HD11 . LEU A 1 37 ? -33.211 -2.830 9.793 1.00 37.45 ? 37 LEU A HD11 1 +ATOM 591 H HD12 . LEU A 1 37 ? -33.542 -4.346 9.451 1.00 37.45 ? 37 LEU A HD12 1 +ATOM 592 H HD13 . LEU A 1 37 ? -32.316 -3.995 10.398 1.00 37.45 ? 37 LEU A HD13 1 +ATOM 593 H HD21 . LEU A 1 37 ? -33.369 -5.531 12.243 1.00 40.52 ? 37 LEU A HD21 1 +ATOM 594 H HD22 . LEU A 1 37 ? -34.426 -5.858 11.103 1.00 40.52 ? 37 LEU A HD22 1 +ATOM 595 H HD23 . LEU A 1 37 ? -34.922 -5.334 12.518 1.00 40.51 ? 37 LEU A HD23 1 +ATOM 596 N N . PRO A 1 38 ? -33.226 -2.399 15.710 1.00 46.45 ? 38 PRO A N 1 +ATOM 597 C CA . PRO A 1 38 ? -32.524 -1.630 16.738 1.00 44.91 ? 38 PRO A CA 1 +ATOM 598 C C . PRO A 1 38 ? -31.454 -0.666 16.200 1.00 37.89 ? 38 PRO A C 1 +ATOM 599 O O . PRO A 1 38 ? -31.347 0.400 16.785 1.00 38.62 ? 38 PRO A O 1 +ATOM 600 C CB . PRO A 1 38 ? -31.888 -2.734 17.621 1.00 51.38 ? 38 PRO A CB 1 +ATOM 601 C CG . PRO A 1 38 ? -32.823 -3.924 17.439 1.00 51.57 ? 38 PRO A CG 1 +ATOM 602 C CD . PRO A 1 38 ? -33.219 -3.852 15.973 1.00 49.93 ? 38 PRO A CD 1 +ATOM 603 H HA . PRO A 1 38 ? -33.188 -1.128 17.274 1.00 44.87 ? 38 PRO A HA 1 +ATOM 604 H HB2 . PRO A 1 38 ? -30.981 -2.951 17.315 1.00 49.78 ? 38 PRO A HB2 1 +ATOM 605 H HB3 . PRO A 1 38 ? -31.851 -2.457 18.560 1.00 49.81 ? 38 PRO A HB3 1 +ATOM 606 H HG2 . PRO A 1 38 ? -32.363 -4.766 17.635 1.00 51.13 ? 38 PRO A HG2 1 +ATOM 607 H HG3 . PRO A 1 38 ? -33.609 -3.847 18.018 1.00 51.13 ? 38 PRO A HG3 1 +ATOM 608 H HD2 . PRO A 1 38 ? -32.573 -4.312 15.407 1.00 49.43 ? 38 PRO A HD2 1 +ATOM 609 H HD3 . PRO A 1 38 ? -34.101 -4.241 15.832 1.00 49.38 ? 38 PRO A HD3 1 +ATOM 610 N N . LYS A 1 39 ? -30.721 -1.017 15.150 1.00 39.86 ? 39 LYS A N 1 +ATOM 611 C CA . LYS A 1 39 ? -29.689 -0.131 14.544 1.00 44.99 ? 39 LYS A CA 1 +ATOM 612 C C . LYS A 1 39 ? -30.330 1.197 14.059 1.00 46.77 ? 39 LYS A C 1 +ATOM 613 O O . LYS A 1 39 ? -29.566 2.154 13.848 1.00 39.92 ? 39 LYS A O 1 +ATOM 614 C CB . LYS A 1 39 ? -28.883 -0.845 13.446 1.00 46.53 ? 39 LYS A CB 1 +ATOM 615 C CG . LYS A 1 39 ? -29.597 -1.242 12.156 1.00 48.32 ? 39 LYS A CG 1 +ATOM 616 C CD . LYS A 1 39 ? -28.641 -1.870 11.109 1.00 50.38 ? 39 LYS A CD 1 +ATOM 617 C CE . LYS A 1 39 ? -29.344 -2.174 9.794 1.00 61.22 ? 39 LYS A CE 1 +ATOM 618 N NZ . LYS A 1 39 ? -28.417 -2.494 8.678 1.00 62.97 ? 39 LYS A NZ 1 +ATOM 619 H H . LYS A 1 39 ? -30.805 -1.825 14.737 1.00 40.55 ? 39 LYS A H 1 +ATOM 620 H HA . LYS A 1 39 ? -29.056 0.099 15.262 1.00 44.58 ? 39 LYS A HA 1 +ATOM 621 H HB2 . LYS A 1 39 ? -28.132 -0.265 13.203 1.00 46.57 ? 39 LYS A HB2 1 +ATOM 622 H HB3 . LYS A 1 39 ? -28.502 -1.659 13.837 1.00 46.57 ? 39 LYS A HB3 1 +ATOM 623 H HG2 . LYS A 1 39 ? -30.306 -1.886 12.370 1.00 48.36 ? 39 LYS A HG2 1 +ATOM 624 H HG3 . LYS A 1 39 ? -30.019 -0.447 11.767 1.00 48.36 ? 39 LYS A HG3 1 +ATOM 625 H HD2 . LYS A 1 39 ? -27.897 -1.253 10.939 1.00 52.23 ? 39 LYS A HD2 1 +ATOM 626 H HD3 . LYS A 1 39 ? -28.269 -2.703 11.471 1.00 52.23 ? 39 LYS A HD3 1 +ATOM 627 H HE2 . LYS A 1 39 ? -29.954 -2.926 9.919 1.00 58.84 ? 39 LYS A HE2 1 +ATOM 628 H HE3 . LYS A 1 39 ? -29.878 -1.400 9.536 1.00 58.78 ? 39 LYS A HE3 1 +ATOM 629 H HZ1 . LYS A 1 39 ? -27.831 -1.811 8.559 1.00 62.41 ? 39 LYS A HZ1 1 +ATOM 630 H HZ2 . LYS A 1 39 ? -28.887 -2.618 7.912 1.00 62.41 ? 39 LYS A HZ2 1 +ATOM 631 H HZ3 . LYS A 1 39 ? -27.955 -3.251 8.869 1.00 62.41 ? 39 LYS A HZ3 1 +ATOM 632 N N . ASN A 1 40 ? -31.661 1.306 13.942 1.00 37.99 ? 40 ASN A N 1 +ATOM 633 C CA . ASN A 1 40 ? -32.316 2.483 13.295 1.00 38.78 ? 40 ASN A CA 1 +ATOM 634 C C . ASN A 1 40 ? -33.025 3.355 14.334 1.00 40.00 ? 40 ASN A C 1 +ATOM 635 O O . ASN A 1 40 ? -33.665 4.364 13.968 1.00 33.90 ? 40 ASN A O 1 +ATOM 636 C CB . ASN A 1 40 ? -33.268 2.046 12.170 1.00 35.76 ? 40 ASN A CB 1 +ATOM 637 C CG . ASN A 1 40 ? -32.510 1.524 10.988 1.00 32.61 ? 40 ASN A CG 1 +ATOM 638 O OD1 . ASN A 1 40 ? -31.409 2.014 10.706 1.00 33.98 ? 40 ASN A OD1 1 +ATOM 639 N ND2 . ASN A 1 40 ? -33.058 0.505 10.316 1.00 32.45 ? 40 ASN A ND2 1 +ATOM 640 H H . ASN A 1 40 ? -32.244 0.670 14.227 1.00 40.09 ? 40 ASN A H 1 +ATOM 641 H HA . ASN A 1 40 ? -31.609 3.030 12.880 1.00 38.26 ? 40 ASN A HA 1 +ATOM 642 H HB2 . ASN A 1 40 ? -33.865 1.348 12.508 1.00 35.65 ? 40 ASN A HB2 1 +ATOM 643 H HB3 . ASN A 1 40 ? -33.813 2.810 11.893 1.00 35.67 ? 40 ASN A HB3 1 +ATOM 644 H HD21 . ASN A 1 40 ? -32.618 0.130 9.647 1.00 32.51 ? 40 ASN A HD21 1 +ATOM 645 H HD22 . ASN A 1 40 ? -33.860 0.206 10.539 1.00 32.52 ? 40 ASN A HD22 1 +ATOM 646 N N . LYS A 1 41 ? -32.884 3.056 15.627 1.00 37.43 ? 41 LYS A N 1 +ATOM 647 C CA . LYS A 1 41 ? -33.688 3.773 16.630 1.00 38.60 ? 41 LYS A CA 1 +ATOM 648 C C . LYS A 1 41 ? -33.383 5.292 16.591 1.00 36.86 ? 41 LYS A C 1 +ATOM 649 O O . LYS A 1 41 ? -34.316 6.100 16.690 1.00 35.63 ? 41 LYS A O 1 +ATOM 650 C CB . LYS A 1 41 ? -33.413 3.157 18.004 1.00 53.25 ? 41 LYS A CB 1 +ATOM 651 C CG . LYS A 1 41 ? -34.392 3.562 19.090 1.00 60.43 ? 41 LYS A CG 1 +ATOM 652 C CD . LYS A 1 41 ? -34.625 2.460 20.117 1.00 80.43 ? 41 LYS A CD 1 +ATOM 653 C CE . LYS A 1 41 ? -35.971 2.569 20.803 1.00 86.55 ? 41 LYS A CE 1 +ATOM 654 N NZ . LYS A 1 41 ? -36.150 1.501 21.816 1.00 92.85 ? 41 LYS A NZ 1 +ATOM 655 H H . LYS A 1 41 ? -32.303 2.436 15.953 1.00 38.37 ? 41 LYS A H 1 +ATOM 656 H HA . LYS A 1 41 ? -34.639 3.640 16.410 1.00 40.50 ? 41 LYS A HA 1 +ATOM 657 H HB2 . LYS A 1 41 ? -33.428 2.181 17.914 1.00 50.87 ? 41 LYS A HB2 1 +ATOM 658 H HB3 . LYS A 1 41 ? -32.510 3.418 18.285 1.00 50.84 ? 41 LYS A HB3 1 +ATOM 659 H HG2 . LYS A 1 41 ? -34.052 4.360 19.545 1.00 62.74 ? 41 LYS A HG2 1 +ATOM 660 H HG3 . LYS A 1 41 ? -35.249 3.792 18.672 1.00 62.66 ? 41 LYS A HG3 1 +ATOM 661 H HD2 . LYS A 1 41 ? -34.569 1.587 19.670 1.00 76.32 ? 41 LYS A HD2 1 +ATOM 662 H HD3 . LYS A 1 41 ? -33.917 2.497 20.795 1.00 76.44 ? 41 LYS A HD3 1 +ATOM 663 H HE2 . LYS A 1 41 ? -36.048 3.439 21.239 1.00 86.47 ? 41 LYS A HE2 1 +ATOM 664 H HE3 . LYS A 1 41 ? -36.683 2.499 20.138 1.00 86.47 ? 41 LYS A HE3 1 +ATOM 665 H HZ1 . LYS A 1 41 ? -36.156 0.689 21.410 1.00 90.85 ? 41 LYS A HZ1 1 +ATOM 666 H HZ2 . LYS A 1 41 ? -36.936 1.620 22.253 1.00 90.85 ? 41 LYS A HZ2 1 +ATOM 667 H HZ3 . LYS A 1 41 ? -35.470 1.529 22.416 1.00 90.85 ? 41 LYS A HZ3 1 +ATOM 668 N N . ASN A 1 42 ? -32.135 5.704 16.427 1.00 34.30 ? 42 ASN A N 1 +ATOM 669 C CA . ASN A 1 42 ? -31.801 7.150 16.394 1.00 39.00 ? 42 ASN A CA 1 +ATOM 670 C C . ASN A 1 42 ? -32.037 7.759 14.997 1.00 34.48 ? 42 ASN A C 1 +ATOM 671 O O . ASN A 1 42 ? -31.657 8.927 14.814 1.00 32.89 ? 42 ASN A O 1 +ATOM 672 C CB . ASN A 1 42 ? -30.378 7.436 16.877 1.00 39.07 ? 42 ASN A CB 1 +ATOM 673 C CG . ASN A 1 42 ? -29.297 7.066 15.888 1.00 45.50 ? 42 ASN A CG 1 +ATOM 674 O OD1 . ASN A 1 42 ? -29.521 6.319 14.943 1.00 42.37 ? 42 ASN A OD1 1 +ATOM 675 N ND2 . ASN A 1 42 ? -28.100 7.600 16.122 1.00 49.64 ? 42 ASN A ND2 1 +ATOM 676 H H . ASN A 1 42 ? -31.425 5.141 16.330 1.00 35.99 ? 42 ASN A H 1 +ATOM 677 H HA . ASN A 1 42 ? -32.407 7.606 17.023 1.00 37.19 ? 42 ASN A HA 1 +ATOM 678 H HB2 . ASN A 1 42 ? -30.304 8.390 17.082 1.00 40.49 ? 42 ASN A HB2 1 +ATOM 679 H HB3 . ASN A 1 42 ? -30.226 6.939 17.707 1.00 40.49 ? 42 ASN A HB3 1 +ATOM 680 H HD21 . ASN A 1 42 ? -27.448 7.499 15.533 1.00 48.34 ? 42 ASN A HD21 1 +ATOM 681 H HD22 . ASN A 1 42 ? -27.955 8.054 16.867 1.00 48.29 ? 42 ASN A HD22 1 +ATOM 682 N N . ARG A 1 43 ? -32.642 7.042 14.048 1.00 32.50 ? 43 ARG A N 1 +ATOM 683 C CA . ARG A 1 43 ? -32.984 7.586 12.701 1.00 28.07 ? 43 ARG A CA 1 +ATOM 684 C C . ARG A 1 43 ? -34.475 7.926 12.645 1.00 26.76 ? 43 ARG A C 1 +ATOM 685 O O . ARG A 1 43 ? -34.955 8.438 11.599 1.00 27.60 ? 43 ARG A O 1 +ATOM 686 C CB . ARG A 1 43 ? -32.561 6.588 11.618 1.00 26.25 ? 43 ARG A CB 1 +ATOM 687 C CG . ARG A 1 43 ? -31.051 6.424 11.471 1.00 27.76 ? 43 ARG A CG 1 +ATOM 688 C CD . ARG A 1 43 ? -30.601 5.499 10.375 1.00 29.17 ? 43 ARG A CD 1 +ATOM 689 N NE . ARG A 1 43 ? -29.137 5.412 10.239 1.00 29.56 ? 43 ARG A NE 1 +ATOM 690 C CZ . ARG A 1 43 ? -28.461 5.308 9.125 1.00 28.76 ? 43 ARG A CZ 1 +ATOM 691 N NH1 . ARG A 1 43 ? -29.063 5.264 7.937 1.00 30.76 ? 43 ARG A NH1 1 +ATOM 692 N NH2 . ARG A 1 43 ? -27.147 5.212 9.198 1.00 30.03 ? 43 ARG A NH2 1 +ATOM 693 H H . ARG A 1 43 ? -32.869 6.163 14.155 1.00 31.83 ? 43 ARG A H 1 +ATOM 694 H HA . ARG A 1 43 ? -32.471 8.421 12.567 1.00 28.26 ? 43 ARG A HA 1 +ATOM 695 H HB2 . ARG A 1 43 ? -32.958 5.707 11.827 1.00 27.04 ? 43 ARG A HB2 1 +ATOM 696 H HB3 . ARG A 1 43 ? -32.932 6.888 10.751 1.00 27.03 ? 43 ARG A HB3 1 +ATOM 697 H HG2 . ARG A 1 43 ? -30.649 7.313 11.312 1.00 27.72 ? 43 ARG A HG2 1 +ATOM 698 H HG3 . ARG A 1 43 ? -30.687 6.087 12.327 1.00 27.74 ? 43 ARG A HG3 1 +ATOM 699 H HD2 . ARG A 1 43 ? -30.962 4.595 10.550 1.00 28.93 ? 43 ARG A HD2 1 +ATOM 700 H HD3 . ARG A 1 43 ? -30.986 5.814 9.520 1.00 28.93 ? 43 ARG A HD3 1 +ATOM 701 H HE . ARG A 1 43 ? -28.660 5.422 11.000 1.00 29.33 ? 43 ARG A HE 1 +ATOM 702 H HH11 . ARG A 1 43 ? -29.959 5.316 7.877 1.00 30.08 ? 43 ARG A HH11 1 +ATOM 703 H HH12 . ARG A 1 43 ? -28.569 5.190 7.189 1.00 30.09 ? 43 ARG A HH12 1 +ATOM 704 H HH21 . ARG A 1 43 ? -26.735 5.243 9.997 1.00 29.65 ? 43 ARG A HH21 1 +ATOM 705 H HH22 . ARG A 1 43 ? -26.661 5.146 8.444 1.00 29.65 ? 43 ARG A HH22 1 +ATOM 706 N N . ASN A 1 44 ? -35.200 7.707 13.725 1.00 26.32 ? 44 ASN A N 1 +ATOM 707 C CA . ASN A 1 44 ? -36.655 7.945 13.808 1.00 26.14 ? 44 ASN A CA 1 +ATOM 708 C C . ASN A 1 44 ? -36.950 9.006 14.857 1.00 27.49 ? 44 ASN A C 1 +ATOM 709 O O . ASN A 1 44 ? -36.613 8.860 16.032 1.00 27.03 ? 44 ASN A O 1 +ATOM 710 C CB . ASN A 1 44 ? -37.474 6.654 14.091 1.00 25.68 ? 44 ASN A CB 1 +ATOM 711 C CG . ASN A 1 44 ? -37.391 5.626 12.986 1.00 27.57 ? 44 ASN A CG 1 +ATOM 712 O OD1 . ASN A 1 44 ? -37.617 5.924 11.806 1.00 26.39 ? 44 ASN A OD1 1 +ATOM 713 N ND2 . ASN A 1 44 ? -36.963 4.426 13.307 1.00 29.24 ? 44 ASN A ND2 1 +ATOM 714 H H . ASN A 1 44 ? -34.844 7.394 14.500 1.00 26.43 ? 44 ASN A H 1 +ATOM 715 H HA . ASN A 1 44 ? -36.955 8.289 12.935 1.00 26.35 ? 44 ASN A HA 1 +ATOM 716 H HB2 . ASN A 1 44 ? -37.149 6.254 14.923 1.00 26.24 ? 44 ASN A HB2 1 +ATOM 717 H HB3 . ASN A 1 44 ? -38.412 6.900 14.223 1.00 26.23 ? 44 ASN A HB3 1 +ATOM 718 H HD21 . ASN A 1 44 ? -36.819 3.824 12.675 1.00 28.71 ? 44 ASN A HD21 1 +ATOM 719 H HD22 . ASN A 1 44 ? -36.820 4.217 14.155 1.00 28.70 ? 44 ASN A HD22 1 +ATOM 720 N N . ARG A 1 45 ? -37.715 10.007 14.489 1.00 28.54 ? 45 ARG A N 1 +ATOM 721 C CA . ARG A 1 45 ? -38.103 11.093 15.406 1.00 31.93 ? 45 ARG A CA 1 +ATOM 722 C C . ARG A 1 45 ? -39.193 10.593 16.340 1.00 36.87 ? 45 ARG A C 1 +ATOM 723 O O . ARG A 1 45 ? -39.119 10.897 17.565 1.00 34.12 ? 45 ARG A O 1 +ATOM 724 C CB . ARG A 1 45 ? -38.497 12.331 14.586 1.00 35.02 ? 45 ARG A CB 1 +ATOM 725 C CG . ARG A 1 45 ? -38.930 13.532 15.413 1.00 37.07 ? 45 ARG A CG 1 +ATOM 726 C CD . ARG A 1 45 ? -39.178 14.772 14.521 1.00 37.10 ? 45 ARG A CD 1 +ATOM 727 N NE . ARG A 1 45 ? -37.973 15.274 13.890 1.00 33.67 ? 45 ARG A NE 1 +ATOM 728 C CZ . ARG A 1 45 ? -37.099 15.994 14.531 1.00 33.89 ? 45 ARG A CZ 1 +ATOM 729 N NH1 . ARG A 1 45 ? -37.363 16.314 15.790 1.00 37.54 ? 45 ARG A NH1 1 +ATOM 730 N NH2 . ARG A 1 45 ? -35.994 16.402 13.945 1.00 33.92 ? 45 ARG A NH2 1 +ATOM 731 H H . ARG A 1 45 ? -38.045 10.094 13.641 1.00 29.05 ? 45 ARG A H 1 +ATOM 732 H HA . ARG A 1 45 ? -37.310 11.324 15.950 1.00 32.67 ? 45 ARG A HA 1 +ATOM 733 H HB2 . ARG A 1 45 ? -37.718 12.594 14.035 1.00 34.72 ? 45 ARG A HB2 1 +ATOM 734 H HB3 . ARG A 1 45 ? -39.229 12.083 13.969 1.00 34.71 ? 45 ARG A HB3 1 +ATOM 735 H HG2 . ARG A 1 45 ? -39.758 13.314 15.908 1.00 36.58 ? 45 ARG A HG2 1 +ATOM 736 H HG3 . ARG A 1 45 ? -38.223 13.744 16.071 1.00 36.58 ? 45 ARG A HG3 1 +ATOM 737 H HD2 . ARG A 1 45 ? -39.820 14.525 13.811 1.00 36.22 ? 45 ARG A HD2 1 +ATOM 738 H HD3 . ARG A 1 45 ? -39.592 15.489 15.062 1.00 36.24 ? 45 ARG A HD3 1 +ATOM 739 H HE . ARG A 1 45 ? -37.798 15.037 13.041 1.00 34.55 ? 45 ARG A HE 1 +ATOM 740 H HH11 . ARG A 1 45 ? -38.109 16.023 16.197 1.00 36.23 ? 45 ARG A HH11 1 +ATOM 741 H HH12 . ARG A 1 45 ? -36.773 16.813 16.249 1.00 36.23 ? 45 ARG A HH12 1 +ATOM 742 H HH21 . ARG A 1 45 ? -35.837 16.186 13.087 1.00 34.03 ? 45 ARG A HH21 1 +ATOM 743 H HH22 . ARG A 1 45 ? -35.408 16.914 14.396 1.00 34.03 ? 45 ARG A HH22 1 +ATOM 744 N N . TYR A 1 46 ? -40.181 9.869 15.832 1.00 32.80 ? 46 TYR A N 1 +ATOM 745 C CA . TYR A 1 46 ? -41.364 9.416 16.612 1.00 33.33 ? 46 TYR A CA 1 +ATOM 746 C C . TYR A 1 46 ? -41.512 7.890 16.489 1.00 37.91 ? 46 TYR A C 1 +ATOM 747 O O . TYR A 1 46 ? -41.496 7.286 15.413 1.00 36.09 ? 46 TYR A O 1 +ATOM 748 C CB . TYR A 1 46 ? -42.661 10.138 16.235 1.00 32.58 ? 46 TYR A CB 1 +ATOM 749 C CG . TYR A 1 46 ? -42.667 11.646 16.303 1.00 37.09 ? 46 TYR A CG 1 +ATOM 750 C CD1 . TYR A 1 46 ? -42.775 12.313 17.519 1.00 41.69 ? 46 TYR A CD1 1 +ATOM 751 C CD2 . TYR A 1 46 ? -42.519 12.427 15.162 1.00 35.76 ? 46 TYR A CD2 1 +ATOM 752 C CE1 . TYR A 1 46 ? -42.762 13.700 17.592 1.00 36.16 ? 46 TYR A CE1 1 +ATOM 753 C CE2 . TYR A 1 46 ? -42.511 13.810 15.228 1.00 37.43 ? 46 TYR A CE2 1 +ATOM 754 C CZ . TYR A 1 46 ? -42.656 14.458 16.442 1.00 40.71 ? 46 TYR A CZ 1 +ATOM 755 O OH . TYR A 1 46 ? -42.606 15.839 16.510 1.00 41.88 ? 46 TYR A OH 1 +ATOM 756 H H . TYR A 1 46 ? -40.210 9.598 14.962 1.00 33.84 ? 46 TYR A H 1 +ATOM 757 H HA . TYR A 1 46 ? -41.184 9.619 17.558 1.00 33.94 ? 46 TYR A HA 1 +ATOM 758 H HB2 . TYR A 1 46 ? -42.895 9.873 15.320 1.00 33.78 ? 46 TYR A HB2 1 +ATOM 759 H HB3 . TYR A 1 46 ? -43.370 9.804 16.822 1.00 33.80 ? 46 TYR A HB3 1 +ATOM 760 H HD1 . TYR A 1 46 ? -42.868 11.812 18.312 1.00 39.08 ? 46 TYR A HD1 1 +ATOM 761 H HD2 . TYR A 1 46 ? -42.440 12.006 14.322 1.00 36.61 ? 46 TYR A HD2 1 +ATOM 762 H HE1 . TYR A 1 46 ? -42.849 14.127 18.428 1.00 38.34 ? 46 TYR A HE1 1 +ATOM 763 H HE2 . TYR A 1 46 ? -42.420 14.317 14.437 1.00 37.77 ? 46 TYR A HE2 1 +ATOM 764 H HH . TYR A 1 46 ? -42.486 16.091 17.260 1.00 36.79 ? 46 TYR A HH 1 +ATOM 765 N N . ARG A 1 47 ? -41.652 7.223 17.629 1.00 38.38 ? 47 ARG A N 1 +ATOM 766 C CA . ARG A 1 47 ? -41.739 5.737 17.698 1.00 39.84 ? 47 ARG A CA 1 +ATOM 767 C C . ARG A 1 47 ? -42.969 5.205 16.932 1.00 37.22 ? 47 ARG A C 1 +ATOM 768 O O . ARG A 1 47 ? -42.947 4.063 16.467 1.00 38.57 ? 47 ARG A O 1 +ATOM 769 C CB . ARG A 1 47 ? -41.784 5.387 19.190 1.00 52.76 ? 47 ARG A CB 1 +ATOM 770 C CG . ARG A 1 47 ? -42.171 3.957 19.506 1.00 69.67 ? 47 ARG A CG 1 +ATOM 771 C CD . ARG A 1 47 ? -42.425 3.788 20.997 1.00 86.47 ? 47 ARG A CD 1 +ATOM 772 N NE . ARG A 1 47 ? -43.340 4.800 21.527 1.00 95.17 ? 47 ARG A NE 1 +ATOM 773 C CZ . ARG A 1 47 ? -44.642 4.892 21.243 1.00 99.81 ? 47 ARG A CZ 1 +ATOM 774 N NH1 . ARG A 1 47 ? -45.226 4.027 20.428 1.00 107.37 ? 47 ARG A NH1 1 +ATOM 775 N NH2 . ARG A 1 47 ? -45.360 5.868 21.771 1.00 101.54 ? 47 ARG A NH2 1 +ATOM 776 H H . ARG A 1 47 ? -41.704 7.641 18.440 1.00 38.66 ? 47 ARG A H 1 +ATOM 777 H HA . ARG A 1 47 ? -40.917 5.355 17.301 1.00 41.22 ? 47 ARG A HA 1 +ATOM 778 H HB2 . ARG A 1 47 ? -40.889 5.560 19.574 1.00 52.73 ? 47 ARG A HB2 1 +ATOM 779 H HB3 . ARG A 1 47 ? -42.422 5.998 19.634 1.00 52.72 ? 47 ARG A HB3 1 +ATOM 780 H HG2 . ARG A 1 47 ? -42.988 3.713 19.005 1.00 68.62 ? 47 ARG A HG2 1 +ATOM 781 H HG3 . ARG A 1 47 ? -41.442 3.349 19.226 1.00 68.64 ? 47 ARG A HG3 1 +ATOM 782 H HD2 . ARG A 1 47 ? -42.804 2.890 21.164 1.00 84.08 ? 47 ARG A HD2 1 +ATOM 783 H HD3 . ARG A 1 47 ? -41.563 3.847 21.479 1.00 84.04 ? 47 ARG A HD3 1 +ATOM 784 H HE . ARG A 1 47 ? -42.993 5.421 22.076 1.00 94.61 ? 47 ARG A HE 1 +ATOM 785 H HH11 . ARG A 1 47 ? -44.754 3.358 20.060 1.00 103.96 ? 47 ARG A HH11 1 +ATOM 786 H HH12 . ARG A 1 47 ? -46.105 4.103 20.254 1.00 104.20 ? 47 ARG A HH12 1 +ATOM 787 H HH21 . ARG A 1 47 ? -44.973 6.460 22.327 1.00 100.78 ? 47 ARG A HH21 1 +ATOM 788 H HH22 . ARG A 1 47 ? -46.238 5.929 21.589 1.00 100.78 ? 47 ARG A HH22 1 +ATOM 789 N N . ASP A 1 48 ? -44.030 5.988 16.820 1.00 32.06 ? 48 ASP A N 1 +ATOM 790 C CA . ASP A 1 48 ? -45.311 5.563 16.196 1.00 39.33 ? 48 ASP A CA 1 +ATOM 791 C C . ASP A 1 48 ? -45.454 6.067 14.736 1.00 34.55 ? 48 ASP A C 1 +ATOM 792 O O . ASP A 1 48 ? -46.564 5.921 14.182 1.00 31.02 ? 48 ASP A O 1 +ATOM 793 C CB . ASP A 1 48 ? -46.477 6.064 17.049 1.00 41.56 ? 48 ASP A CB 1 +ATOM 794 C CG . ASP A 1 48 ? -46.518 7.572 17.189 1.00 49.80 ? 48 ASP A CG 1 +ATOM 795 O OD1 . ASP A 1 48 ? -45.424 8.208 17.147 1.00 52.54 ? 48 ASP A OD1 1 +ATOM 796 O OD2 . ASP A 1 48 ? -47.649 8.111 17.338 1.00 58.22 ? 48 ASP A OD2 1 +ATOM 797 H H . ASP A 1 48 ? -44.039 6.845 17.124 1.00 34.91 ? 48 ASP A H 1 +ATOM 798 H HA . ASP A 1 48 ? -45.340 4.577 16.190 1.00 37.30 ? 48 ASP A HA 1 +ATOM 799 H HB2 . ASP A 1 48 ? -47.320 5.766 16.652 1.00 42.82 ? 48 ASP A HB2 1 +ATOM 800 H HB3 . ASP A 1 48 ? -46.407 5.674 17.945 1.00 42.81 ? 48 ASP A HB3 1 +ATOM 801 N N . VAL A 1 49 ? -44.408 6.623 14.112 1.00 29.95 ? 49 VAL A N 1 +ATOM 802 C CA . VAL A 1 49 ? -44.488 7.082 12.683 1.00 28.33 ? 49 VAL A CA 1 +ATOM 803 C C . VAL A 1 49 ? -43.325 6.464 11.942 1.00 27.41 ? 49 VAL A C 1 +ATOM 804 O O . VAL A 1 49 ? -42.149 6.892 12.173 1.00 27.77 ? 49 VAL A O 1 +ATOM 805 C CB . VAL A 1 49 ? -44.459 8.616 12.560 1.00 31.49 ? 49 VAL A CB 1 +ATOM 806 C CG1 . VAL A 1 49 ? -44.524 9.015 11.071 1.00 29.44 ? 49 VAL A CG1 1 +ATOM 807 C CG2 . VAL A 1 49 ? -45.577 9.272 13.366 1.00 34.89 ? 49 VAL A CG2 1 +ATOM 808 H H . VAL A 1 49 ? -43.597 6.757 14.504 1.00 30.57 ? 49 VAL A H 1 +ATOM 809 H HA . VAL A 1 49 ? -45.317 6.753 12.294 1.00 29.03 ? 49 VAL A HA 1 +ATOM 810 H HB . VAL A 1 49 ? -43.595 8.931 12.923 1.00 31.07 ? 49 VAL A HB 1 +ATOM 811 H HG11 . VAL A 1 49 ? -43.713 8.726 10.617 1.00 30.05 ? 49 VAL A HG11 1 +ATOM 812 H HG12 . VAL A 1 49 ? -44.607 9.982 10.998 1.00 30.05 ? 49 VAL A HG12 1 +ATOM 813 H HG13 . VAL A 1 49 ? -45.297 8.592 10.655 1.00 30.05 ? 49 VAL A HG13 1 +ATOM 814 H HG21 . VAL A 1 49 ? -46.437 8.923 13.073 1.00 33.81 ? 49 VAL A HG21 1 +ATOM 815 H HG22 . VAL A 1 49 ? -45.555 10.235 13.227 1.00 33.81 ? 49 VAL A HG22 1 +ATOM 816 H HG23 . VAL A 1 49 ? -45.454 9.079 14.311 1.00 33.80 ? 49 VAL A HG23 1 +ATOM 817 N N . SER A 1 50 ? -43.609 5.485 11.071 1.00 24.68 ? 50 SER A N 1 +ATOM 818 C CA . SER A 1 50 ? -42.594 4.714 10.345 1.00 22.55 ? 50 SER A CA 1 +ATOM 819 C C . SER A 1 50 ? -43.024 4.585 8.891 1.00 23.89 ? 50 SER A C 1 +ATOM 820 O O . SER A 1 50 ? -44.228 4.450 8.632 1.00 24.91 ? 50 SER A O 1 +ATOM 821 C CB . SER A 1 50 ? -42.439 3.308 10.919 1.00 27.85 ? 50 SER A CB 1 +ATOM 822 O OG . SER A 1 50 ? -42.149 3.376 12.309 1.00 28.88 ? 50 SER A OG 1 +ATOM 823 H H . SER A 1 50 ? -44.461 5.219 10.871 1.00 24.78 ? 50 SER A H 1 +ATOM 824 H HA . SER A 1 50 ? -41.729 5.191 10.393 1.00 24.15 ? 50 SER A HA 1 +ATOM 825 H HB2 . SER A 1 50 ? -43.271 2.794 10.775 1.00 26.71 ? 50 SER A HB2 1 +ATOM 826 H HB3 . SER A 1 50 ? -41.702 2.842 10.451 1.00 26.71 ? 50 SER A HB3 1 +ATOM 827 H HG . SER A 1 50 ? -41.982 2.580 12.599 1.00 25.12 ? 50 SER A HG 1 +ATOM 828 N N . PRO A 1 51 ? -42.059 4.524 7.973 1.00 23.03 ? 51 PRO A N 1 +ATOM 829 C CA . PRO A 1 51 ? -42.357 4.205 6.586 1.00 22.53 ? 51 PRO A CA 1 +ATOM 830 C C . PRO A 1 51 ? -42.650 2.690 6.429 1.00 26.68 ? 51 PRO A C 1 +ATOM 831 O O . PRO A 1 51 ? -41.954 1.874 7.041 1.00 26.20 ? 51 PRO A O 1 +ATOM 832 C CB . PRO A 1 51 ? -41.067 4.490 5.842 1.00 23.23 ? 51 PRO A CB 1 +ATOM 833 C CG . PRO A 1 51 ? -39.981 4.273 6.895 1.00 24.47 ? 51 PRO A CG 1 +ATOM 834 C CD . PRO A 1 51 ? -40.623 4.651 8.217 1.00 23.58 ? 51 PRO A CD 1 +ATOM 835 H HA . PRO A 1 51 ? -43.099 4.763 6.242 1.00 23.51 ? 51 PRO A HA 1 +ATOM 836 H HB2 . PRO A 1 51 ? -40.950 3.876 5.086 1.00 23.36 ? 51 PRO A HB2 1 +ATOM 837 H HB3 . PRO A 1 51 ? -41.051 5.412 5.507 1.00 23.35 ? 51 PRO A HB3 1 +ATOM 838 H HG2 . PRO A 1 51 ? -39.691 3.338 6.906 1.00 23.97 ? 51 PRO A HG2 1 +ATOM 839 H HG3 . PRO A 1 51 ? -39.205 4.841 6.713 1.00 23.96 ? 51 PRO A HG3 1 +ATOM 840 H HD2 . PRO A 1 51 ? -40.336 4.047 8.927 1.00 23.67 ? 51 PRO A HD2 1 +ATOM 841 H HD3 . PRO A 1 51 ? -40.394 5.564 8.468 1.00 23.66 ? 51 PRO A HD3 1 +ATOM 842 N N . PHE A 1 52 ? -43.606 2.338 5.569 1.00 24.99 ? 52 PHE A N 1 +ATOM 843 C CA . PHE A 1 52 ? -43.829 0.919 5.165 1.00 27.72 ? 52 PHE A CA 1 +ATOM 844 C C . PHE A 1 52 ? -42.620 0.424 4.404 1.00 27.99 ? 52 PHE A C 1 +ATOM 845 O O . PHE A 1 52 ? -41.998 1.192 3.572 1.00 24.77 ? 52 PHE A O 1 +ATOM 846 C CB . PHE A 1 52 ? -45.095 0.779 4.324 1.00 26.14 ? 52 PHE A CB 1 +ATOM 847 C CG . PHE A 1 52 ? -46.377 1.217 4.954 1.00 22.43 ? 52 PHE A CG 1 +ATOM 848 C CD1 . PHE A 1 52 ? -46.706 0.863 6.273 1.00 27.58 ? 52 PHE A CD1 1 +ATOM 849 C CD2 . PHE A 1 52 ? -47.297 1.938 4.233 1.00 22.80 ? 52 PHE A CD2 1 +ATOM 850 C CE1 . PHE A 1 52 ? -47.926 1.220 6.810 1.00 24.79 ? 52 PHE A CE1 1 +ATOM 851 C CE2 . PHE A 1 52 ? -48.511 2.313 4.772 1.00 24.00 ? 52 PHE A CE2 1 +ATOM 852 C CZ . PHE A 1 52 ? -48.834 1.953 6.067 1.00 25.85 ? 52 PHE A CZ 1 +ATOM 853 H H . PHE A 1 52 ? -44.176 2.925 5.167 1.00 25.99 ? 52 PHE A H 1 +ATOM 854 H HA . PHE A 1 52 ? -43.929 0.371 5.984 1.00 26.92 ? 52 PHE A HA 1 +ATOM 855 H HB2 . PHE A 1 52 ? -44.966 1.291 3.499 1.00 25.55 ? 52 PHE A HB2 1 +ATOM 856 H HB3 . PHE A 1 52 ? -45.184 -0.164 4.071 1.00 25.57 ? 52 PHE A HB3 1 +ATOM 857 H HD1 . PHE A 1 52 ? -46.103 0.346 6.783 1.00 25.54 ? 52 PHE A HD1 1 +ATOM 858 H HD2 . PHE A 1 52 ? -47.097 2.175 3.341 1.00 23.19 ? 52 PHE A HD2 1 +ATOM 859 H HE1 . PHE A 1 52 ? -48.131 0.986 7.702 1.00 25.55 ? 52 PHE A HE1 1 +ATOM 860 H HE2 . PHE A 1 52 ? -49.121 2.815 4.256 1.00 24.20 ? 52 PHE A HE2 1 +ATOM 861 H HZ . PHE A 1 52 ? -49.654 2.224 6.448 1.00 25.11 ? 52 PHE A HZ 1 +ATOM 862 N N . ASP A 1 53 ? -42.277 -0.870 4.577 1.00 25.61 ? 53 ASP A N 1 +ATOM 863 C CA . ASP A 1 53 ? -41.183 -1.512 3.818 1.00 26.44 ? 53 ASP A CA 1 +ATOM 864 C C . ASP A 1 53 ? -41.410 -1.384 2.302 1.00 25.76 ? 53 ASP A C 1 +ATOM 865 O O . ASP A 1 53 ? -40.425 -1.133 1.565 1.00 26.36 ? 53 ASP A O 1 +ATOM 866 C CB . ASP A 1 53 ? -41.005 -2.976 4.245 1.00 26.65 ? 53 ASP A CB 1 +ATOM 867 C CG . ASP A 1 53 ? -40.580 -3.129 5.701 1.00 32.32 ? 53 ASP A CG 1 +ATOM 868 O OD1 . ASP A 1 53 ? -39.751 -2.297 6.209 1.00 30.28 ? 53 ASP A OD1 1 +ATOM 869 O OD2 . ASP A 1 53 ? -41.106 -4.087 6.360 1.00 33.79 ? 53 ASP A OD2 1 +ATOM 870 H H . ASP A 1 53 ? -42.706 -1.421 5.162 1.00 26.37 ? 53 ASP A H 1 +ATOM 871 H HA . ASP A 1 53 ? -40.349 -1.035 4.038 1.00 26.20 ? 53 ASP A HA 1 +ATOM 872 H HB2 . ASP A 1 53 ? -41.850 -3.453 4.116 1.00 27.85 ? 53 ASP A HB2 1 +ATOM 873 H HB3 . ASP A 1 53 ? -40.326 -3.396 3.678 1.00 27.84 ? 53 ASP A HB3 1 +ATOM 874 N N . HIS A 1 54 ? -42.636 -1.526 1.809 1.00 25.50 ? 54 HIS A N 1 +ATOM 875 C CA . HIS A 1 54 ? -42.839 -1.664 0.343 1.00 25.97 ? 54 HIS A CA 1 +ATOM 876 C C . HIS A 1 54 ? -42.561 -0.320 -0.369 1.00 25.93 ? 54 HIS A C 1 +ATOM 877 O O . HIS A 1 54 ? -42.262 -0.338 -1.578 1.00 23.69 ? 54 HIS A O 1 +ATOM 878 C CB . HIS A 1 54 ? -44.232 -2.203 -0.013 1.00 26.50 ? 54 HIS A CB 1 +ATOM 879 C CG . HIS A 1 54 ? -45.373 -1.244 0.084 1.00 25.27 ? 54 HIS A CG 1 +ATOM 880 N ND1 . HIS A 1 54 ? -45.750 -0.455 -0.987 1.00 27.05 ? 54 HIS A ND1 1 +ATOM 881 C CD2 . HIS A 1 54 ? -46.242 -0.991 1.073 1.00 25.24 ? 54 HIS A CD2 1 +ATOM 882 C CE1 . HIS A 1 54 ? -46.803 0.264 -0.632 1.00 26.00 ? 54 HIS A CE1 1 +ATOM 883 N NE2 . HIS A 1 54 ? -47.127 -0.049 0.630 1.00 25.56 ? 54 HIS A NE2 1 +ATOM 884 H H . HIS A 1 54 ? -43.405 -1.550 2.296 1.00 25.67 ? 54 HIS A H 1 +ATOM 885 H HA . HIS A 1 54 ? -42.176 -2.314 0.014 1.00 25.98 ? 54 HIS A HA 1 +ATOM 886 H HB2 . HIS A 1 54 ? -44.200 -2.548 -0.933 1.00 26.08 ? 54 HIS A HB2 1 +ATOM 887 H HB3 . HIS A 1 54 ? -44.423 -2.967 0.575 1.00 26.08 ? 54 HIS A HB3 1 +ATOM 888 H HD1 . HIS A 1 54 ? -45.410 -0.349 -1.698 1.00 28.59 ? 54 HIS A HD1 1 +ATOM 889 H HD2 . HIS A 1 54 ? -46.243 -1.386 1.925 1.00 25.37 ? 54 HIS A HD2 1 +ATOM 890 H HE1 . HIS A 1 54 ? -47.246 0.894 -1.174 1.00 26.12 ? 54 HIS A HE1 1 +ATOM 891 H HE2 . HIS A 1 54 ? -47.776 0.312 1.203 1.00 26.79 ? 54 HIS A HE2 1 +ATOM 892 N N . SER A 1 55 ? -42.734 0.805 0.316 1.00 25.57 ? 55 SER A N 1 +ATOM 893 C CA . SER A 1 55 ? -42.706 2.164 -0.301 1.00 24.04 ? 55 SER A CA 1 +ATOM 894 C C . SER A 1 55 ? -41.549 3.018 0.292 1.00 26.89 ? 55 SER A C 1 +ATOM 895 O O . SER A 1 55 ? -41.434 4.223 -0.100 1.00 24.45 ? 55 SER A O 1 +ATOM 896 C CB . SER A 1 55 ? -44.021 2.822 -0.150 1.00 23.51 ? 55 SER A CB 1 +ATOM 897 O OG . SER A 1 55 ? -44.468 2.948 1.202 1.00 23.87 ? 55 SER A OG 1 +ATOM 898 H H . SER A 1 55 ? -42.899 0.833 1.215 1.00 25.29 ? 55 SER A H 1 +ATOM 899 H HA . SER A 1 55 ? -42.531 2.053 -1.268 1.00 24.75 ? 55 SER A HA 1 +ATOM 900 H HB2 . SER A 1 55 ? -43.971 3.725 -0.551 1.00 23.72 ? 55 SER A HB2 1 +ATOM 901 H HB3 . SER A 1 55 ? -44.694 2.308 -0.661 1.00 23.72 ? 55 SER A HB3 1 +ATOM 902 H HG . SER A 1 55 ? -45.163 3.335 1.277 1.00 24.19 ? 55 SER A HG 1 +ATOM 903 N N . ARG A 1 56 ? -40.704 2.458 1.158 1.00 25.57 ? 56 ARG A N 1 +ATOM 904 C CA . ARG A 1 56 ? -39.651 3.308 1.801 1.00 25.77 ? 56 ARG A CA 1 +ATOM 905 C C . ARG A 1 56 ? -38.627 3.741 0.751 1.00 27.73 ? 56 ARG A C 1 +ATOM 906 O O . ARG A 1 56 ? -38.354 2.991 -0.234 1.00 23.90 ? 56 ARG A O 1 +ATOM 907 C CB . ARG A 1 56 ? -39.013 2.620 3.015 1.00 26.06 ? 56 ARG A CB 1 +ATOM 908 C CG . ARG A 1 56 ? -38.029 1.511 2.664 1.00 26.44 ? 56 ARG A CG 1 +ATOM 909 C CD . ARG A 1 56 ? -37.548 0.799 3.943 1.00 29.01 ? 56 ARG A CD 1 +ATOM 910 N NE . ARG A 1 56 ? -36.589 -0.243 3.597 1.00 29.43 ? 56 ARG A NE 1 +ATOM 911 C CZ . ARG A 1 56 ? -35.261 -0.151 3.572 1.00 30.65 ? 56 ARG A CZ 1 +ATOM 912 N NH1 . ARG A 1 56 ? -34.634 1.002 3.828 1.00 29.42 ? 56 ARG A NH1 1 +ATOM 913 N NH2 . ARG A 1 56 ? -34.547 -1.202 3.210 1.00 31.98 ? 56 ARG A NH2 1 +ATOM 914 H H . ARG A 1 56 ? -40.707 1.576 1.397 1.00 25.92 ? 56 ARG A H 1 +ATOM 915 H HA . ARG A 1 56 ? -40.099 4.126 2.129 1.00 26.14 ? 56 ARG A HA 1 +ATOM 916 H HB2 . ARG A 1 56 ? -38.542 3.304 3.552 1.00 26.08 ? 56 ARG A HB2 1 +ATOM 917 H HB3 . ARG A 1 56 ? -39.734 2.240 3.577 1.00 26.08 ? 56 ARG A HB3 1 +ATOM 918 H HG2 . ARG A 1 56 ? -38.468 0.854 2.070 1.00 26.93 ? 56 ARG A HG2 1 +ATOM 919 H HG3 . ARG A 1 56 ? -37.251 1.892 2.187 1.00 26.93 ? 56 ARG A HG3 1 +ATOM 920 H HD2 . ARG A 1 56 ? -37.126 1.457 4.549 1.00 28.49 ? 56 ARG A HD2 1 +ATOM 921 H HD3 . ARG A 1 56 ? -38.320 0.397 4.412 1.00 28.48 ? 56 ARG A HD3 1 +ATOM 922 H HE . ARG A 1 56 ? -36.934 -1.048 3.396 1.00 29.67 ? 56 ARG A HE 1 +ATOM 923 H HH11 . ARG A 1 56 ? -35.104 1.731 4.063 1.00 29.84 ? 56 ARG A HH11 1 +ATOM 924 H HH12 . ARG A 1 56 ? -33.737 1.040 3.794 1.00 29.85 ? 56 ARG A HH12 1 +ATOM 925 H HH21 . ARG A 1 56 ? -34.957 -1.981 3.026 1.00 31.40 ? 56 ARG A HH21 1 +ATOM 926 H HH22 . ARG A 1 56 ? -33.651 -1.149 3.183 1.00 31.40 ? 56 ARG A HH22 1 +ATOM 927 N N . ILE A 1 57 ? -38.060 4.963 0.907 1.00 25.92 ? 57 ILE A N 1 +ATOM 928 C CA . ILE A 1 57 ? -36.869 5.369 0.122 1.00 25.66 ? 57 ILE A CA 1 +ATOM 929 C C . ILE A 1 57 ? -35.611 4.715 0.694 1.00 24.18 ? 57 ILE A C 1 +ATOM 930 O O . ILE A 1 57 ? -35.319 4.842 1.904 1.00 24.47 ? 57 ILE A O 1 +ATOM 931 C CB . ILE A 1 57 ? -36.736 6.914 0.103 1.00 23.39 ? 57 ILE A CB 1 +ATOM 932 C CG1 . ILE A 1 57 ? -37.988 7.593 -0.451 1.00 25.81 ? 57 ILE A CG1 1 +ATOM 933 C CG2 . ILE A 1 57 ? -35.443 7.307 -0.624 1.00 28.15 ? 57 ILE A CG2 1 +ATOM 934 C CD1 . ILE A 1 57 ? -38.250 7.371 -1.917 1.00 30.60 ? 57 ILE A CD1 1 +ATOM 935 H H . ILE A 1 57 ? -38.356 5.586 1.502 1.00 26.26 ? 57 ILE A H 1 +ATOM 936 H HA . ILE A 1 57 ? -36.988 5.063 -0.795 1.00 25.00 ? 57 ILE A HA 1 +ATOM 937 H HB . ILE A 1 57 ? -36.642 7.207 1.043 1.00 25.13 ? 57 ILE A HB 1 +ATOM 938 H HG12 . ILE A 1 57 ? -38.766 7.275 0.054 1.00 26.25 ? 57 ILE A HG12 1 +ATOM 939 H HG13 . ILE A 1 57 ? -37.910 8.558 -0.294 1.00 26.25 ? 57 ILE A HG13 1 +ATOM 940 H HG21 . ILE A 1 57 ? -34.672 7.062 -0.082 1.00 26.58 ? 57 ILE A HG21 1 +ATOM 941 H HG22 . ILE A 1 57 ? -35.435 8.268 -0.778 1.00 26.57 ? 57 ILE A HG22 1 +ATOM 942 H HG23 . ILE A 1 57 ? -35.397 6.843 -1.480 1.00 26.59 ? 57 ILE A HG23 1 +ATOM 943 H HD11 . ILE A 1 57 ? -37.511 7.729 -2.439 1.00 29.03 ? 57 ILE A HD11 1 +ATOM 944 H HD12 . ILE A 1 57 ? -39.072 7.821 -2.172 1.00 29.01 ? 57 ILE A HD12 1 +ATOM 945 H HD13 . ILE A 1 57 ? -38.337 6.418 -2.093 1.00 29.01 ? 57 ILE A HD13 1 +ATOM 946 N N . LYS A 1 58 ? -34.856 4.045 -0.172 1.00 27.14 ? 58 LYS A N 1 +ATOM 947 C CA . LYS A 1 58 ? -33.539 3.473 0.150 1.00 29.47 ? 58 LYS A CA 1 +ATOM 948 C C . LYS A 1 58 ? -32.377 4.424 -0.195 1.00 27.55 ? 58 LYS A C 1 +ATOM 949 O O . LYS A 1 58 ? -32.238 4.821 -1.350 1.00 28.84 ? 58 LYS A O 1 +ATOM 950 C CB . LYS A 1 58 ? -33.380 2.121 -0.561 1.00 33.11 ? 58 LYS A CB 1 +ATOM 951 C CG . LYS A 1 58 ? -34.435 1.113 -0.097 1.00 33.28 ? 58 LYS A CG 1 +ATOM 952 C CD . LYS A 1 58 ? -34.280 -0.261 -0.716 1.00 40.47 ? 58 LYS A CD 1 +ATOM 953 C CE . LYS A 1 58 ? -35.494 -1.116 -0.420 1.00 43.87 ? 58 LYS A CE 1 +ATOM 954 N NZ . LYS A 1 58 ? -35.391 -2.413 -1.124 1.00 55.19 ? 58 LYS A NZ 1 +ATOM 955 H H . LYS A 1 58 ? -35.114 3.899 -1.034 1.00 26.95 ? 58 LYS A H 1 +ATOM 956 H HA . LYS A 1 58 ? -33.516 3.307 1.121 1.00 29.25 ? 58 LYS A HA 1 +ATOM 957 H HB2 . LYS A 1 58 ? -33.464 2.255 -1.528 1.00 32.24 ? 58 LYS A HB2 1 +ATOM 958 H HB3 . LYS A 1 58 ? -32.488 1.763 -0.373 1.00 32.25 ? 58 LYS A HB3 1 +ATOM 959 H HG2 . LYS A 1 58 ? -34.383 1.030 0.879 1.00 34.81 ? 58 LYS A HG2 1 +ATOM 960 H HG3 . LYS A 1 58 ? -35.324 1.463 -0.320 1.00 34.83 ? 58 LYS A HG3 1 +ATOM 961 H HD2 . LYS A 1 58 ? -34.172 -0.173 -1.687 1.00 39.41 ? 58 LYS A HD2 1 +ATOM 962 H HD3 . LYS A 1 58 ? -33.480 -0.695 -0.352 1.00 39.39 ? 58 LYS A HD3 1 +ATOM 963 H HE2 . LYS A 1 58 ? -35.562 -1.275 0.540 1.00 45.44 ? 58 LYS A HE2 1 +ATOM 964 H HE3 . LYS A 1 58 ? -36.303 -0.655 -0.713 1.00 45.42 ? 58 LYS A HE3 1 +ATOM 965 H HZ1 . LYS A 1 58 ? -35.270 -2.272 -2.012 1.00 51.36 ? 58 LYS A HZ1 1 +ATOM 966 H HZ2 . LYS A 1 58 ? -36.153 -2.890 -1.001 1.00 51.40 ? 58 LYS A HZ2 1 +ATOM 967 H HZ3 . LYS A 1 58 ? -34.689 -2.885 -0.799 1.00 51.40 ? 58 LYS A HZ3 1 +ATOM 968 N N . LEU A 1 59 ? -31.511 4.661 0.782 1.00 27.37 ? 59 LEU A N 1 +ATOM 969 C CA . LEU A 1 59 ? -30.209 5.324 0.536 1.00 28.31 ? 59 LEU A CA 1 +ATOM 970 C C . LEU A 1 59 ? -29.297 4.387 -0.269 1.00 34.86 ? 59 LEU A C 1 +ATOM 971 O O . LEU A 1 59 ? -29.390 3.163 -0.078 1.00 33.21 ? 59 LEU A O 1 +ATOM 972 C CB . LEU A 1 59 ? -29.555 5.749 1.854 1.00 28.54 ? 59 LEU A CB 1 +ATOM 973 C CG . LEU A 1 59 ? -30.370 6.659 2.768 1.00 27.01 ? 59 LEU A CG 1 +ATOM 974 C CD1 . LEU A 1 59 ? -29.626 6.877 4.071 1.00 28.47 ? 59 LEU A CD1 1 +ATOM 975 C CD2 . LEU A 1 59 ? -30.679 8.014 2.132 1.00 30.48 ? 59 LEU A CD2 1 +ATOM 976 H H . LEU A 1 59 ? -31.658 4.422 1.649 1.00 27.65 ? 59 LEU A H 1 +ATOM 977 H HA . LEU A 1 59 ? -30.378 6.128 -0.007 1.00 29.33 ? 59 LEU A HA 1 +ATOM 978 H HB2 . LEU A 1 59 ? -29.328 4.940 2.354 1.00 28.13 ? 59 LEU A HB2 1 +ATOM 979 H HB3 . LEU A 1 59 ? -28.716 6.204 1.642 1.00 28.12 ? 59 LEU A HB3 1 +ATOM 980 H HG . LEU A 1 59 ? -31.227 6.210 2.973 1.00 28.21 ? 59 LEU A HG 1 +ATOM 981 H HD11 . LEU A 1 59 ? -29.476 6.020 4.507 1.00 28.02 ? 59 LEU A HD11 1 +ATOM 982 H HD12 . LEU A 1 59 ? -30.154 7.449 4.655 1.00 28.01 ? 59 LEU A HD12 1 +ATOM 983 H HD13 . LEU A 1 59 ? -28.771 7.302 3.889 1.00 28.02 ? 59 LEU A HD13 1 +ATOM 984 H HD21 . LEU A 1 59 ? -29.846 8.457 1.891 1.00 29.37 ? 59 LEU A HD21 1 +ATOM 985 H HD22 . LEU A 1 59 ? -31.168 8.567 2.766 1.00 29.37 ? 59 LEU A HD22 1 +ATOM 986 H HD23 . LEU A 1 59 ? -31.219 7.883 1.333 1.00 29.37 ? 59 LEU A HD23 1 +ATOM 987 N N . HIS A 1 60 ? -28.498 4.944 -1.182 1.00 32.24 ? 60 HIS A N 1 +ATOM 988 C CA . HIS A 1 60 ? -27.569 4.193 -2.082 1.00 36.49 ? 60 HIS A CA 1 +ATOM 989 C C . HIS A 1 60 ? -26.257 3.989 -1.325 1.00 41.21 ? 60 HIS A C 1 +ATOM 990 O O . HIS A 1 60 ? -25.253 4.578 -1.670 1.00 52.04 ? 60 HIS A O 1 +ATOM 991 C CB . HIS A 1 60 ? -27.418 4.855 -3.465 1.00 34.65 ? 60 HIS A CB 1 +ATOM 992 C CG . HIS A 1 60 ? -28.675 4.989 -4.269 1.00 36.11 ? 60 HIS A CG 1 +ATOM 993 N ND1 . HIS A 1 60 ? -28.703 5.642 -5.499 1.00 36.83 ? 60 HIS A ND1 1 +ATOM 994 C CD2 . HIS A 1 60 ? -29.948 4.604 -4.025 1.00 36.47 ? 60 HIS A CD2 1 +ATOM 995 C CE1 . HIS A 1 60 ? -29.943 5.668 -5.970 1.00 39.05 ? 60 HIS A CE1 1 +ATOM 996 N NE2 . HIS A 1 60 ? -30.743 5.029 -5.073 1.00 37.47 ? 60 HIS A NE2 1 +ATOM 997 H H . HIS A 1 60 ? -28.458 5.840 -1.317 1.00 33.79 ? 60 HIS A H 1 +ATOM 998 H HA . HIS A 1 60 ? -27.964 3.301 -2.228 1.00 36.11 ? 60 HIS A HA 1 +ATOM 999 H HB2 . HIS A 1 60 ? -27.030 5.748 -3.343 1.00 35.42 ? 60 HIS A HB2 1 +ATOM 1000 H HB3 . HIS A 1 60 ? -26.774 4.329 -3.989 1.00 35.42 ? 60 HIS A HB3 1 +ATOM 1001 H HD1 . HIS A 1 60 ? -28.114 5.978 -5.861 1.00 34.01 ? 60 HIS A HD1 1 +ATOM 1002 H HD2 . HIS A 1 60 ? -30.248 4.149 -3.261 1.00 36.64 ? 60 HIS A HD2 1 +ATOM 1003 H HE1 . HIS A 1 60 ? -30.215 6.039 -6.792 1.00 38.05 ? 60 HIS A HE1 1 +ATOM 1004 H HE2 . HIS A 1 60 ? -31.670 4.888 -5.073 1.00 35.43 ? 60 HIS A HE2 1 +ATOM 1005 N N . GLN A 1 61 ? -26.278 3.192 -0.266 1.00 52.71 ? 61 GLN A N 1 +ATOM 1006 C CA . GLN A 1 61 ? -25.044 2.806 0.456 1.00 56.82 ? 61 GLN A CA 1 +ATOM 1007 C C . GLN A 1 61 ? -25.254 1.444 1.110 1.00 69.03 ? 61 GLN A C 1 +ATOM 1008 O O . GLN A 1 61 ? -26.382 1.120 1.466 1.00 60.57 ? 61 GLN A O 1 +ATOM 1009 C CB . GLN A 1 61 ? -24.657 3.880 1.464 1.00 69.40 ? 61 GLN A CB 1 +ATOM 1010 C CG . GLN A 1 61 ? -25.800 4.242 2.387 1.00 58.68 ? 61 GLN A CG 1 +ATOM 1011 C CD . GLN A 1 61 ? -25.220 4.905 3.601 1.00 76.39 ? 61 GLN A CD 1 +ATOM 1012 O OE1 . GLN A 1 61 ? -24.345 4.344 4.275 1.00 77.85 ? 61 GLN A OE1 1 +ATOM 1013 N NE2 . GLN A 1 61 ? -25.709 6.112 3.865 1.00 71.69 ? 61 GLN A NE2 1 +ATOM 1014 H H . GLN A 1 61 ? -27.044 2.837 0.077 1.00 50.61 ? 61 GLN A H 1 +ATOM 1015 H HA . GLN A 1 61 ? -24.319 2.722 -0.203 1.00 60.41 ? 61 GLN A HA 1 +ATOM 1016 H HB2 . GLN A 1 61 ? -23.899 3.554 1.993 1.00 63.68 ? 61 GLN A HB2 1 +ATOM 1017 H HB3 . GLN A 1 61 ? -24.367 4.680 0.978 1.00 63.63 ? 61 GLN A HB3 1 +ATOM 1018 H HG2 . GLN A 1 61 ? -26.418 4.856 1.933 1.00 64.97 ? 61 GLN A HG2 1 +ATOM 1019 H HG3 . GLN A 1 61 ? -26.294 3.438 2.651 1.00 64.94 ? 61 GLN A HG3 1 +ATOM 1020 H HE21 . GLN A 1 61 ? -26.135 6.255 4.668 1.00 72.63 ? 61 GLN A HE21 1 +ATOM 1021 H HE22 . GLN A 1 61 ? -25.626 6.767 3.229 1.00 72.69 ? 61 GLN A HE22 1 +ATOM 1022 N N . GLU A 1 62 ? -24.174 0.675 1.210 1.00 80.06 ? 62 GLU A N 1 +ATOM 1023 C CA . GLU A 1 62 ? -24.176 -0.758 1.624 1.00 78.97 ? 62 GLU A CA 1 +ATOM 1024 C C . GLU A 1 62 ? -24.254 -0.838 3.158 1.00 66.27 ? 62 GLU A C 1 +ATOM 1025 O O . GLU A 1 62 ? -24.867 -1.779 3.672 1.00 67.53 ? 62 GLU A O 1 +ATOM 1026 C CB . GLU A 1 62 ? -22.928 -1.443 1.049 1.00 79.96 ? 62 GLU A CB 1 +ATOM 1027 C CG . GLU A 1 62 ? -21.621 -0.887 1.606 1.00 92.28 ? 62 GLU A CG 1 +ATOM 1028 C CD . GLU A 1 62 ? -20.412 -0.911 0.682 1.00 100.78 ? 62 GLU A CD 1 +ATOM 1029 O OE1 . GLU A 1 62 ? -20.479 -1.582 -0.373 1.00 103.92 ? 62 GLU A OE1 1 +ATOM 1030 O OE2 . GLU A 1 62 ? -19.400 -0.252 1.024 1.00 100.33 ? 62 GLU A OE2 1 +ATOM 1031 H H . GLU A 1 62 ? -23.345 0.993 1.014 1.00 77.03 ? 62 GLU A H 1 +ATOM 1032 H HA . GLU A 1 62 ? -24.977 -1.188 1.245 1.00 76.72 ? 62 GLU A HA 1 +ATOM 1033 H HB2 . GLU A 1 62 ? -22.977 -2.401 1.246 1.00 82.48 ? 62 GLU A HB2 1 +ATOM 1034 H HB3 . GLU A 1 62 ? -22.934 -1.333 0.075 1.00 82.54 ? 62 GLU A HB3 1 +ATOM 1035 H HG2 . GLU A 1 62 ? -21.766 0.042 1.881 1.00 90.84 ? 62 GLU A HG2 1 +ATOM 1036 H HG3 . GLU A 1 62 ? -21.390 -1.391 2.415 1.00 91.04 ? 62 GLU A HG3 1 +ATOM 1037 N N . ASP A 1 63 ? -23.649 0.128 3.851 1.00 69.95 ? 63 ASP A N 1 +ATOM 1038 C CA . ASP A 1 63 ? -23.633 0.240 5.335 1.00 74.03 ? 63 ASP A CA 1 +ATOM 1039 C C . ASP A 1 63 ? -25.075 0.087 5.858 1.00 64.91 ? 63 ASP A C 1 +ATOM 1040 O O . ASP A 1 63 ? -25.443 -1.017 6.327 1.00 68.46 ? 63 ASP A O 1 +ATOM 1041 C CB . ASP A 1 63 ? -22.953 1.566 5.717 1.00 88.15 ? 63 ASP A CB 1 +ATOM 1042 C CG . ASP A 1 63 ? -22.731 1.786 7.204 1.00 97.06 ? 63 ASP A CG 1 +ATOM 1043 O OD1 . ASP A 1 63 ? -22.425 0.798 7.903 1.00 115.31 ? 63 ASP A OD1 1 +ATOM 1044 O OD2 . ASP A 1 63 ? -22.858 2.953 7.649 1.00 96.73 ? 63 ASP A OD2 1 +ATOM 1045 H H . ASP A 1 63 ? -23.196 0.802 3.440 1.00 70.18 ? 63 ASP A H 1 +ATOM 1046 H HA . ASP A 1 63 ? -23.090 -0.500 5.693 1.00 73.90 ? 63 ASP A HA 1 +ATOM 1047 H HB2 . ASP A 1 63 ? -22.080 1.607 5.277 1.00 86.44 ? 63 ASP A HB2 1 +ATOM 1048 H HB3 . ASP A 1 63 ? -23.494 2.307 5.380 1.00 86.27 ? 63 ASP A HB3 1 +ATOM 1049 N N . ASN A 1 64 ? -25.887 1.144 5.745 1.00 45.75 ? 64 ASN A N 1 +ATOM 1050 C CA . ASN A 1 64 ? -27.275 1.188 6.269 1.00 38.56 ? 64 ASN A CA 1 +ATOM 1051 C C . ASN A 1 64 ? -28.095 2.048 5.310 1.00 39.55 ? 64 ASN A C 1 +ATOM 1052 O O . ASN A 1 64 ? -27.746 3.249 5.159 1.00 35.93 ? 64 ASN A O 1 +ATOM 1053 C CB . ASN A 1 64 ? -27.282 1.719 7.696 1.00 35.52 ? 64 ASN A CB 1 +ATOM 1054 C CG . ASN A 1 64 ? -28.642 1.722 8.343 1.00 34.36 ? 64 ASN A CG 1 +ATOM 1055 O OD1 . ASN A 1 64 ? -29.662 1.616 7.672 1.00 31.52 ? 64 ASN A OD1 1 +ATOM 1056 N ND2 . ASN A 1 64 ? -28.661 1.950 9.641 1.00 33.04 ? 64 ASN A ND2 1 +ATOM 1057 H H . ASN A 1 64 ? -25.636 1.909 5.320 1.00 47.89 ? 64 ASN A H 1 +ATOM 1058 H HA . ASN A 1 64 ? -27.642 0.275 6.278 1.00 39.43 ? 64 ASN A HA 1 +ATOM 1059 H HB2 . ASN A 1 64 ? -26.677 1.171 8.235 1.00 35.92 ? 64 ASN A HB2 1 +ATOM 1060 H HB3 . ASN A 1 64 ? -26.933 2.634 7.690 1.00 35.93 ? 64 ASN A HB3 1 +ATOM 1061 H HD21 . ASN A 1 64 ? -29.432 2.014 10.068 1.00 33.44 ? 64 ASN A HD21 1 +ATOM 1062 H HD22 . ASN A 1 64 ? -27.902 2.040 10.086 1.00 33.45 ? 64 ASN A HD22 1 +ATOM 1063 N N . ASP A 1 65 ? -29.091 1.471 4.649 1.00 33.23 ? 65 ASP A N 1 +ATOM 1064 C CA . ASP A 1 65 ? -29.845 2.180 3.568 1.00 32.29 ? 65 ASP A CA 1 +ATOM 1065 C C . ASP A 1 65 ? -31.080 2.892 4.132 1.00 26.23 ? 65 ASP A C 1 +ATOM 1066 O O . ASP A 1 65 ? -31.889 3.396 3.314 1.00 29.64 ? 65 ASP A O 1 +ATOM 1067 C CB . ASP A 1 65 ? -30.195 1.197 2.458 1.00 32.37 ? 65 ASP A CB 1 +ATOM 1068 C CG . ASP A 1 65 ? -31.237 0.157 2.818 1.00 32.83 ? 65 ASP A CG 1 +ATOM 1069 O OD1 . ASP A 1 65 ? -31.854 0.249 3.895 1.00 32.51 ? 65 ASP A OD1 1 +ATOM 1070 O OD2 . ASP A 1 65 ? -31.460 -0.699 1.973 1.00 37.77 ? 65 ASP A OD2 1 +ATOM 1071 H H . ASP A 1 65 ? -29.373 0.621 4.815 1.00 34.40 ? 65 ASP A H 1 +ATOM 1072 H HA . ASP A 1 65 ? -29.249 2.862 3.182 1.00 31.23 ? 65 ASP A HA 1 +ATOM 1073 H HB2 . ASP A 1 65 ? -30.528 1.700 1.688 1.00 32.46 ? 65 ASP A HB2 1 +ATOM 1074 H HB3 . ASP A 1 65 ? -29.380 0.728 2.183 1.00 32.46 ? 65 ASP A HB3 1 +ATOM 1075 N N . TYR A 1 66 ? -31.218 3.001 5.450 1.00 29.06 ? 66 TYR A N 1 +ATOM 1076 C CA . TYR A 1 66 ? -32.507 3.393 6.053 1.00 28.34 ? 66 TYR A CA 1 +ATOM 1077 C C . TYR A 1 66 ? -32.611 4.934 6.220 1.00 27.62 ? 66 TYR A C 1 +ATOM 1078 O O . TYR A 1 66 ? -31.769 5.556 6.910 1.00 26.74 ? 66 TYR A O 1 +ATOM 1079 C CB . TYR A 1 66 ? -32.784 2.741 7.407 1.00 28.55 ? 66 TYR A CB 1 +ATOM 1080 C CG . TYR A 1 66 ? -34.092 3.214 7.981 1.00 26.20 ? 66 TYR A CG 1 +ATOM 1081 C CD1 . TYR A 1 66 ? -35.306 2.760 7.491 1.00 25.61 ? 66 TYR A CD1 1 +ATOM 1082 C CD2 . TYR A 1 66 ? -34.137 4.106 9.041 1.00 26.97 ? 66 TYR A CD2 1 +ATOM 1083 C CE1 . TYR A 1 66 ? -36.523 3.209 7.979 1.00 23.90 ? 66 TYR A CE1 1 +ATOM 1084 C CE2 . TYR A 1 66 ? -35.343 4.559 9.545 1.00 24.11 ? 66 TYR A CE2 1 +ATOM 1085 C CZ . TYR A 1 66 ? -36.547 4.117 9.020 1.00 23.18 ? 66 TYR A CZ 1 +ATOM 1086 O OH . TYR A 1 66 ? -37.701 4.626 9.535 1.00 25.48 ? 66 TYR A OH 1 +ATOM 1087 H H . TYR A 1 66 ? -30.558 2.864 6.060 1.00 28.23 ? 66 TYR A H 1 +ATOM 1088 H HA . TYR A 1 66 ? -33.227 3.109 5.434 1.00 28.36 ? 66 TYR A HA 1 +ATOM 1089 H HB2 . TYR A 1 66 ? -32.809 1.767 7.295 1.00 27.93 ? 66 TYR A HB2 1 +ATOM 1090 H HB3 . TYR A 1 66 ? -32.056 2.963 8.025 1.00 27.93 ? 66 TYR A HB3 1 +ATOM 1091 H HD1 . TYR A 1 66 ? -35.304 2.157 6.766 1.00 25.34 ? 66 TYR A HD1 1 +ATOM 1092 H HD2 . TYR A 1 66 ? -33.331 4.439 9.401 1.00 26.01 ? 66 TYR A HD2 1 +ATOM 1093 H HE1 . TYR A 1 66 ? -37.330 2.898 7.603 1.00 24.25 ? 66 TYR A HE1 1 +ATOM 1094 H HE2 . TYR A 1 66 ? -35.347 5.187 10.248 1.00 24.61 ? 66 TYR A HE2 1 +ATOM 1095 H HH . TYR A 1 66 ? -38.370 4.189 9.087 1.00 25.94 ? 66 TYR A HH 1 +ATOM 1096 N N . ILE A 1 67 ? -33.764 5.475 5.810 1.00 25.41 ? 67 ILE A N 1 +ATOM 1097 C CA . ILE A 1 67 ? -34.235 6.849 6.148 1.00 23.66 ? 67 ILE A CA 1 +ATOM 1098 C C . ILE A 1 67 ? -35.745 6.801 6.363 1.00 25.01 ? 67 ILE A C 1 +ATOM 1099 O O . ILE A 1 67 ? -36.435 6.039 5.672 1.00 25.40 ? 67 ILE A O 1 +ATOM 1100 C CB . ILE A 1 67 ? -33.801 7.887 5.077 1.00 23.16 ? 67 ILE A CB 1 +ATOM 1101 C CG1 . ILE A 1 67 ? -34.233 9.308 5.477 1.00 23.11 ? 67 ILE A CG1 1 +ATOM 1102 C CG2 . ILE A 1 67 ? -34.300 7.509 3.674 1.00 24.93 ? 67 ILE A CG2 1 +ATOM 1103 C CD1 . ILE A 1 67 ? -33.592 10.409 4.620 1.00 24.24 ? 67 ILE A CD1 1 +ATOM 1104 H H . ILE A 1 67 ? -34.347 5.022 5.276 1.00 25.50 ? 67 ILE A H 1 +ATOM 1105 H HA . ILE A 1 67 ? -33.823 7.106 6.991 1.00 24.15 ? 67 ILE A HA 1 +ATOM 1106 H HB . ILE A 1 67 ? -32.812 7.880 5.049 1.00 23.57 ? 67 ILE A HB 1 +ATOM 1107 H HG12 . ILE A 1 67 ? -35.209 9.376 5.399 1.00 23.39 ? 67 ILE A HG12 1 +ATOM 1108 H HG13 . ILE A 1 67 ? -33.993 9.459 6.416 1.00 23.39 ? 67 ILE A HG13 1 +ATOM 1109 H HG21 . ILE A 1 67 ? -33.996 6.613 3.450 1.00 24.38 ? 67 ILE A HG21 1 +ATOM 1110 H HG22 . ILE A 1 67 ? -33.950 8.140 3.021 1.00 24.38 ? 67 ILE A HG22 1 +ATOM 1111 H HG23 . ILE A 1 67 ? -35.273 7.534 3.656 1.00 24.38 ? 67 ILE A HG23 1 +ATOM 1112 H HD11 . ILE A 1 67 ? -32.623 10.327 4.655 1.00 23.89 ? 67 ILE A HD11 1 +ATOM 1113 H HD12 . ILE A 1 67 ? -33.854 11.282 4.962 1.00 23.89 ? 67 ILE A HD12 1 +ATOM 1114 H HD13 . ILE A 1 67 ? -33.890 10.322 3.698 1.00 23.89 ? 67 ILE A HD13 1 +ATOM 1115 N N . ASN A 1 68 ? -36.243 7.563 7.308 1.00 21.78 ? 68 ASN A N 1 +ATOM 1116 C CA . ASN A 1 68 ? -37.691 7.714 7.534 1.00 24.24 ? 68 ASN A CA 1 +ATOM 1117 C C . ASN A 1 68 ? -38.321 8.602 6.433 1.00 23.41 ? 68 ASN A C 1 +ATOM 1118 O O . ASN A 1 68 ? -38.538 9.804 6.652 1.00 22.67 ? 68 ASN A O 1 +ATOM 1119 C CB . ASN A 1 68 ? -38.024 8.203 8.926 1.00 24.20 ? 68 ASN A CB 1 +ATOM 1120 C CG . ASN A 1 68 ? -39.486 8.001 9.279 1.00 23.96 ? 68 ASN A CG 1 +ATOM 1121 O OD1 . ASN A 1 68 ? -40.386 8.276 8.491 1.00 24.87 ? 68 ASN A OD1 1 +ATOM 1122 N ND2 . ASN A 1 68 ? -39.780 7.627 10.519 1.00 25.72 ? 68 ASN A ND2 1 +ATOM 1123 H H . ASN A 1 68 ? -35.724 8.048 7.879 1.00 23.08 ? 68 ASN A H 1 +ATOM 1124 H HA . ASN A 1 68 ? -38.091 6.816 7.452 1.00 23.59 ? 68 ASN A HA 1 +ATOM 1125 H HB2 . ASN A 1 68 ? -37.468 7.720 9.572 1.00 24.15 ? 68 ASN A HB2 1 +ATOM 1126 H HB3 . ASN A 1 68 ? -37.806 9.155 8.990 1.00 24.15 ? 68 ASN A HB3 1 +ATOM 1127 H HD21 . ASN A 1 68 ? -40.621 7.473 10.747 1.00 25.16 ? 68 ASN A HD21 1 +ATOM 1128 H HD22 . ASN A 1 68 ? -39.136 7.531 11.118 1.00 25.16 ? 68 ASN A HD22 1 +ATOM 1129 N N . ALA A 1 69 ? -38.658 7.991 5.298 1.00 20.19 ? 69 ALA A N 1 +ATOM 1130 C CA . ALA A 1 69 ? -39.163 8.649 4.091 1.00 20.78 ? 69 ALA A CA 1 +ATOM 1131 C C . ALA A 1 69 ? -39.908 7.617 3.218 1.00 21.54 ? 69 ALA A C 1 +ATOM 1132 O O . ALA A 1 69 ? -39.401 6.482 3.117 1.00 21.13 ? 69 ALA A O 1 +ATOM 1133 C CB . ALA A 1 69 ? -38.025 9.206 3.291 1.00 21.88 ? 69 ALA A CB 1 +ATOM 1134 H H . ALA A 1 69 ? -38.590 7.089 5.190 1.00 21.06 ? 69 ALA A H 1 +ATOM 1135 H HA . ALA A 1 69 ? -39.780 9.373 4.345 1.00 21.02 ? 69 ALA A HA 1 +ATOM 1136 H HB1 . ALA A 1 69 ? -38.370 9.645 2.495 1.00 21.54 ? 69 ALA A HB1 1 +ATOM 1137 H HB2 . ALA A 1 69 ? -37.535 9.852 3.828 1.00 21.54 ? 69 ALA A HB2 1 +ATOM 1138 H HB3 . ALA A 1 69 ? -37.427 8.486 3.029 1.00 21.54 ? 69 ALA A HB3 1 +ATOM 1139 N N . SER A 1 70 ? -40.957 8.073 2.562 1.00 21.32 ? 70 SER A N 1 +ATOM 1140 C CA . SER A 1 70 ? -41.852 7.225 1.731 1.00 22.17 ? 70 SER A CA 1 +ATOM 1141 C C . SER A 1 70 ? -42.101 7.840 0.350 1.00 24.37 ? 70 SER A C 1 +ATOM 1142 O O . SER A 1 70 ? -42.404 9.068 0.288 1.00 21.31 ? 70 SER A O 1 +ATOM 1143 C CB . SER A 1 70 ? -43.170 7.039 2.420 1.00 21.77 ? 70 SER A CB 1 +ATOM 1144 O OG . SER A 1 70 ? -43.065 6.616 3.786 1.00 21.58 ? 70 SER A OG 1 +ATOM 1145 H H . SER A 1 70 ? -41.211 8.952 2.565 1.00 21.57 ? 70 SER A H 1 +ATOM 1146 H HA . SER A 1 70 ? -41.426 6.340 1.611 1.00 22.33 ? 70 SER A HA 1 +ATOM 1147 H HB2 . SER A 1 70 ? -43.670 7.892 2.387 1.00 21.82 ? 70 SER A HB2 1 +ATOM 1148 H HB3 . SER A 1 70 ? -43.696 6.367 1.919 1.00 21.82 ? 70 SER A HB3 1 +ATOM 1149 H HG . SER A 1 70 ? -43.766 6.518 4.130 1.00 20.35 ? 70 SER A HG 1 +ATOM 1150 N N . LEU A 1 71 ? -42.190 6.990 -0.691 1.00 22.36 ? 71 LEU A N 1 +ATOM 1151 C CA . LEU A 1 71 ? -42.594 7.414 -2.064 1.00 21.50 ? 71 LEU A CA 1 +ATOM 1152 C C . LEU A 1 71 ? -44.087 7.263 -2.234 1.00 24.94 ? 71 LEU A C 1 +ATOM 1153 O O . LEU A 1 71 ? -44.567 6.094 -2.158 1.00 26.18 ? 71 LEU A O 1 +ATOM 1154 C CB . LEU A 1 71 ? -41.860 6.587 -3.104 1.00 24.64 ? 71 LEU A CB 1 +ATOM 1155 C CG . LEU A 1 71 ? -42.187 6.994 -4.555 1.00 27.40 ? 71 LEU A CG 1 +ATOM 1156 C CD1 . LEU A 1 71 ? -41.739 8.437 -4.847 1.00 26.82 ? 71 LEU A CD1 1 +ATOM 1157 C CD2 . LEU A 1 71 ? -41.497 6.025 -5.514 1.00 30.86 ? 71 LEU A CD2 1 +ATOM 1158 H H . LEU A 1 71 ? -42.010 6.100 -0.616 1.00 22.61 ? 71 LEU A H 1 +ATOM 1159 H HA . LEU A 1 71 ? -42.358 8.363 -2.175 1.00 22.88 ? 71 LEU A HA 1 +ATOM 1160 H HB2 . LEU A 1 71 ? -40.898 6.681 -2.959 1.00 24.48 ? 71 LEU A HB2 1 +ATOM 1161 H HB3 . LEU A 1 71 ? -42.093 5.645 -2.979 1.00 24.47 ? 71 LEU A HB3 1 +ATOM 1162 H HG . LEU A 1 71 ? -43.163 6.932 -4.692 1.00 27.43 ? 71 LEU A HG 1 +ATOM 1163 H HD11 . LEU A 1 71 ? -42.254 9.056 -4.301 1.00 26.97 ? 71 LEU A HD11 1 +ATOM 1164 H HD12 . LEU A 1 71 ? -41.886 8.638 -5.788 1.00 26.99 ? 71 LEU A HD12 1 +ATOM 1165 H HD13 . LEU A 1 71 ? -40.792 8.531 -4.640 1.00 26.99 ? 71 LEU A HD13 1 +ATOM 1166 H HD21 . LEU A 1 71 ? -40.533 6.077 -5.391 1.00 29.75 ? 71 LEU A HD21 1 +ATOM 1167 H HD22 . LEU A 1 71 ? -41.719 6.263 -6.431 1.00 29.75 ? 71 LEU A HD22 1 +ATOM 1168 H HD23 . LEU A 1 71 ? -41.799 5.118 -5.334 1.00 29.75 ? 71 LEU A HD23 1 +ATOM 1169 N N . ILE A 1 72 ? -44.833 8.362 -2.388 1.00 22.09 ? 72 ILE A N 1 +ATOM 1170 C CA . ILE A 1 72 ? -46.278 8.377 -2.652 1.00 25.40 ? 72 ILE A CA 1 +ATOM 1171 C C . ILE A 1 72 ? -46.408 8.491 -4.189 1.00 28.38 ? 72 ILE A C 1 +ATOM 1172 O O . ILE A 1 72 ? -46.105 9.571 -4.742 1.00 24.35 ? 72 ILE A O 1 +ATOM 1173 C CB . ILE A 1 72 ? -47.014 9.488 -1.872 1.00 26.16 ? 72 ILE A CB 1 +ATOM 1174 C CG1 . ILE A 1 72 ? -46.958 9.490 -0.320 1.00 31.97 ? 72 ILE A CG1 1 +ATOM 1175 C CG2 . ILE A 1 72 ? -48.473 9.539 -2.242 1.00 25.55 ? 72 ILE A CG2 1 +ATOM 1176 C CD1 . ILE A 1 72 ? -45.931 8.673 0.296 1.00 41.13 ? 72 ILE A CD1 1 +ATOM 1177 H H . ILE A 1 72 ? -44.476 9.199 -2.335 1.00 23.49 ? 72 ILE A H 1 +ATOM 1178 H HA . ILE A 1 72 ? -46.649 7.519 -2.377 1.00 25.40 ? 72 ILE A HA 1 +ATOM 1179 H HB . ILE A 1 72 ? -46.616 10.344 -2.166 1.00 26.91 ? 72 ILE A HB 1 +ATOM 1180 H HG12 . ILE A 1 72 ? -46.835 10.417 -0.019 1.00 32.35 ? 72 ILE A HG12 1 +ATOM 1181 H HG13 . ILE A 1 72 ? -47.829 9.186 0.019 1.00 32.31 ? 72 ILE A HG13 1 +ATOM 1182 H HG21 . ILE A 1 72 ? -48.564 9.718 -3.194 1.00 25.76 ? 72 ILE A HG21 1 +ATOM 1183 H HG22 . ILE A 1 72 ? -48.911 10.247 -1.740 1.00 25.82 ? 72 ILE A HG22 1 +ATOM 1184 H HG23 . ILE A 1 72 ? -48.894 8.686 -2.032 1.00 25.77 ? 72 ILE A HG23 1 +ATOM 1185 H HD11 . ILE A 1 72 ? -45.983 7.763 -0.046 1.00 37.87 ? 72 ILE A HD11 1 +ATOM 1186 H HD12 . ILE A 1 72 ? -46.060 8.661 1.259 1.00 37.94 ? 72 ILE A HD12 1 +ATOM 1187 H HD13 . ILE A 1 72 ? -45.054 9.046 0.094 1.00 37.91 ? 72 ILE A HD13 1 +ATOM 1188 N N . LYS A 1 73 ? -46.839 7.419 -4.893 1.00 26.30 ? 73 LYS A N 1 +ATOM 1189 C CA . LYS A 1 73 ? -46.950 7.442 -6.368 1.00 26.63 ? 73 LYS A CA 1 +ATOM 1190 C C . LYS A 1 73 ? -48.425 7.487 -6.801 1.00 26.96 ? 73 LYS A C 1 +ATOM 1191 O O . LYS A 1 73 ? -49.096 6.455 -6.549 1.00 28.06 ? 73 LYS A O 1 +ATOM 1192 C CB . LYS A 1 73 ? -46.366 6.165 -6.950 1.00 37.04 ? 73 LYS A CB 1 +ATOM 1193 C CG . LYS A 1 73 ? -44.858 6.043 -6.912 1.00 53.60 ? 73 LYS A CG 1 +ATOM 1194 C CD . LYS A 1 73 ? -44.374 4.817 -7.681 1.00 62.52 ? 73 LYS A CD 1 +ATOM 1195 C CE . LYS A 1 73 ? -44.820 3.551 -6.983 1.00 68.42 ? 73 LYS A CE 1 +ATOM 1196 N NZ . LYS A 1 73 ? -44.249 2.328 -7.596 1.00 77.61 ? 73 LYS A NZ 1 +ATOM 1197 H H . LYS A 1 73 ? -47.086 6.632 -4.505 1.00 26.89 ? 73 LYS A H 1 +ATOM 1198 H HA . LYS A 1 73 ? -46.471 8.224 -6.728 1.00 28.35 ? 73 LYS A HA 1 +ATOM 1199 H HB2 . LYS A 1 73 ? -46.751 5.406 -6.463 1.00 37.44 ? 73 LYS A HB2 1 +ATOM 1200 H HB3 . LYS A 1 73 ? -46.655 6.093 -7.885 1.00 37.42 ? 73 LYS A HB3 1 +ATOM 1201 H HG2 . LYS A 1 73 ? -44.456 6.851 -7.297 1.00 50.87 ? 73 LYS A HG2 1 +ATOM 1202 H HG3 . LYS A 1 73 ? -44.569 5.971 -5.976 1.00 50.82 ? 73 LYS A HG3 1 +ATOM 1203 H HD2 . LYS A 1 73 ? -44.738 4.834 -8.592 1.00 61.48 ? 73 LYS A HD2 1 +ATOM 1204 H HD3 . LYS A 1 73 ? -43.393 4.830 -7.735 1.00 61.54 ? 73 LYS A HD3 1 +ATOM 1205 H HE2 . LYS A 1 73 ? -44.555 3.595 -6.045 1.00 68.68 ? 73 LYS A HE2 1 +ATOM 1206 H HE3 . LYS A 1 73 ? -45.793 3.496 -7.018 1.00 68.70 ? 73 LYS A HE3 1 +ATOM 1207 H HZ1 . LYS A 1 73 ? -44.373 2.348 -8.494 1.00 74.59 ? 73 LYS A HZ1 1 +ATOM 1208 H HZ2 . LYS A 1 73 ? -44.661 1.593 -7.256 1.00 74.51 ? 73 LYS A HZ2 1 +ATOM 1209 H HZ3 . LYS A 1 73 ? -43.361 2.280 -7.417 1.00 74.59 ? 73 LYS A HZ3 1 +ATOM 1210 N N . MET A 1 74 ? -48.930 8.627 -7.331 1.00 24.92 ? 74 MET A N 1 +ATOM 1211 C CA . MET A 1 74 ? -50.372 8.785 -7.653 1.00 25.63 ? 74 MET A CA 1 +ATOM 1212 C C . MET A 1 74 ? -50.540 8.520 -9.169 1.00 32.25 ? 74 MET A C 1 +ATOM 1213 O O . MET A 1 74 ? -50.105 9.333 -9.992 1.00 31.03 ? 74 MET A O 1 +ATOM 1214 C CB . MET A 1 74 ? -50.926 10.129 -7.218 1.00 28.03 ? 74 MET A CB 1 +ATOM 1215 C CG . MET A 1 74 ? -50.729 10.348 -5.714 1.00 29.95 ? 74 MET A CG 1 +ATOM 1216 S SD . MET A 1 74 ? -51.520 9.084 -4.646 1.00 31.07 ? 74 MET A SD 1 +ATOM 1217 C CE . MET A 1 74 ? -53.228 9.516 -4.897 1.00 29.06 ? 74 MET A CE 1 +ATOM 1218 H H . MET A 1 74 ? -48.419 9.357 -7.521 1.00 25.56 ? 74 MET A H 1 +ATOM 1219 H HA . MET A 1 74 ? -50.861 8.080 -7.172 1.00 27.13 ? 74 MET A HA 1 +ATOM 1220 H HB2 . MET A 1 74 ? -50.470 10.839 -7.713 1.00 27.88 ? 74 MET A HB2 1 +ATOM 1221 H HB3 . MET A 1 74 ? -51.878 10.170 -7.432 1.00 27.88 ? 74 MET A HB3 1 +ATOM 1222 H HG2 . MET A 1 74 ? -49.767 10.361 -5.519 1.00 29.73 ? 74 MET A HG2 1 +ATOM 1223 H HG3 . MET A 1 74 ? -51.090 11.227 -5.473 1.00 29.74 ? 74 MET A HG3 1 +ATOM 1224 H HE1 . MET A 1 74 ? -53.791 8.884 -4.434 1.00 29.66 ? 74 MET A HE1 1 +ATOM 1225 H HE2 . MET A 1 74 ? -53.388 10.403 -4.552 1.00 29.65 ? 74 MET A HE2 1 +ATOM 1226 H HE3 . MET A 1 74 ? -53.430 9.496 -5.840 1.00 29.66 ? 74 MET A HE3 1 +ATOM 1227 N N . GLU A 1 75 ? -51.051 7.340 -9.515 1.00 31.27 ? 75 GLU A N 1 +ATOM 1228 C CA . GLU A 1 75 ? -51.004 6.802 -10.907 1.00 34.53 ? 75 GLU A CA 1 +ATOM 1229 C C . GLU A 1 75 ? -51.895 7.634 -11.834 1.00 28.19 ? 75 GLU A C 1 +ATOM 1230 O O . GLU A 1 75 ? -51.439 8.129 -12.847 1.00 32.10 ? 75 GLU A O 1 +ATOM 1231 C CB . GLU A 1 75 ? -51.400 5.319 -10.852 1.00 42.04 ? 75 GLU A CB 1 +ATOM 1232 C CG . GLU A 1 75 ? -50.982 4.577 -12.110 1.00 54.68 ? 75 GLU A CG 1 +ATOM 1233 C CD . GLU A 1 75 ? -51.390 3.112 -12.184 1.00 65.33 ? 75 GLU A CD 1 +ATOM 1234 O OE1 . GLU A 1 75 ? -52.211 2.658 -11.350 1.00 63.98 ? 75 GLU A OE1 1 +ATOM 1235 O OE2 . GLU A 1 75 ? -50.855 2.417 -13.069 1.00 81.95 ? 75 GLU A OE2 1 +ATOM 1236 H H . GLU A 1 75 ? -51.471 6.794 -8.919 1.00 32.27 ? 75 GLU A H 1 +ATOM 1237 H HA . GLU A 1 75 ? -50.075 6.867 -11.228 1.00 33.88 ? 75 GLU A HA 1 +ATOM 1238 H HB2 . GLU A 1 75 ? -50.974 4.902 -10.068 1.00 42.67 ? 75 GLU A HB2 1 +ATOM 1239 H HB3 . GLU A 1 75 ? -52.377 5.254 -10.745 1.00 42.72 ? 75 GLU A HB3 1 +ATOM 1240 H HG2 . GLU A 1 75 ? -51.357 5.038 -12.895 1.00 53.56 ? 75 GLU A HG2 1 +ATOM 1241 H HG3 . GLU A 1 75 ? -49.998 4.621 -12.187 1.00 53.59 ? 75 GLU A HG3 1 +ATOM 1242 N N . GLU A 1 76 ? -53.140 7.875 -11.467 1.00 31.62 ? 76 GLU A N 1 +ATOM 1243 C CA . GLU A 1 76 ? -54.091 8.641 -12.322 1.00 32.88 ? 76 GLU A CA 1 +ATOM 1244 C C . GLU A 1 76 ? -53.691 10.115 -12.427 1.00 34.28 ? 76 GLU A C 1 +ATOM 1245 O O . GLU A 1 76 ? -53.758 10.683 -13.512 1.00 31.92 ? 76 GLU A O 1 +ATOM 1246 C CB . GLU A 1 76 ? -55.501 8.567 -11.749 1.00 33.72 ? 76 GLU A CB 1 +ATOM 1247 C CG . GLU A 1 76 ? -56.511 9.216 -12.689 1.00 34.80 ? 76 GLU A CG 1 +ATOM 1248 C CD . GLU A 1 76 ? -57.940 9.396 -12.205 1.00 37.86 ? 76 GLU A CD 1 +ATOM 1249 O OE1 . GLU A 1 76 ? -58.263 8.939 -11.109 1.00 37.60 ? 76 GLU A OE1 1 +ATOM 1250 O OE2 . GLU A 1 76 ? -58.740 10.077 -12.911 1.00 38.15 ? 76 GLU A OE2 1 +ATOM 1251 H H . GLU A 1 76 ? -53.489 7.589 -10.675 1.00 31.07 ? 76 GLU A H 1 +ATOM 1252 H HA . GLU A 1 76 ? -54.090 8.245 -13.224 1.00 33.06 ? 76 GLU A HA 1 +ATOM 1253 H HB2 . GLU A 1 76 ? -55.741 7.627 -11.609 1.00 33.77 ? 76 GLU A HB2 1 +ATOM 1254 H HB3 . GLU A 1 76 ? -55.520 9.024 -10.882 1.00 33.76 ? 76 GLU A HB3 1 +ATOM 1255 H HG2 . GLU A 1 76 ? -56.174 10.102 -12.937 1.00 35.22 ? 76 GLU A HG2 1 +ATOM 1256 H HG3 . GLU A 1 76 ? -56.542 8.685 -13.513 1.00 35.23 ? 76 GLU A HG3 1 +ATOM 1257 N N . ALA A 1 77 ? -53.294 10.761 -11.321 1.00 29.77 ? 77 ALA A N 1 +ATOM 1258 C CA . ALA A 1 77 ? -52.864 12.175 -11.389 1.00 26.67 ? 77 ALA A CA 1 +ATOM 1259 C C . ALA A 1 77 ? -51.496 12.322 -12.047 1.00 27.05 ? 77 ALA A C 1 +ATOM 1260 O O . ALA A 1 77 ? -51.179 13.456 -12.389 1.00 30.04 ? 77 ALA A O 1 +ATOM 1261 C CB . ALA A 1 77 ? -52.848 12.708 -9.966 1.00 29.11 ? 77 ALA A CB 1 +ATOM 1262 H H . ALA A 1 77 ? -53.255 10.401 -10.484 1.00 29.99 ? 77 ALA A H 1 +ATOM 1263 H HA . ALA A 1 77 ? -53.525 12.683 -11.914 1.00 27.79 ? 77 ALA A HA 1 +ATOM 1264 H HB1 . ALA A 1 77 ? -52.626 13.654 -9.976 1.00 28.34 ? 77 ALA A HB1 1 +ATOM 1265 H HB2 . ALA A 1 77 ? -53.724 12.586 -9.562 1.00 28.34 ? 77 ALA A HB2 1 +ATOM 1266 H HB3 . ALA A 1 77 ? -52.183 12.226 -9.445 1.00 28.34 ? 77 ALA A HB3 1 +ATOM 1267 N N . GLN A 1 78 ? -50.667 11.257 -12.165 1.00 28.87 ? 78 GLN A N 1 +ATOM 1268 C CA . GLN A 1 78 ? -49.306 11.349 -12.752 1.00 32.22 ? 78 GLN A CA 1 +ATOM 1269 C C . GLN A 1 78 ? -48.443 12.309 -11.904 1.00 31.14 ? 78 GLN A C 1 +ATOM 1270 O O . GLN A 1 78 ? -47.740 13.135 -12.463 1.00 28.52 ? 78 GLN A O 1 +ATOM 1271 C CB . GLN A 1 78 ? -49.387 11.789 -14.232 1.00 37.54 ? 78 GLN A CB 1 +ATOM 1272 C CG . GLN A 1 78 ? -49.947 10.690 -15.138 1.00 43.32 ? 78 GLN A CG 1 +ATOM 1273 C CD . GLN A 1 78 ? -49.869 11.065 -16.610 1.00 62.87 ? 78 GLN A CD 1 +ATOM 1274 O OE1 . GLN A 1 78 ? -50.776 11.665 -17.188 1.00 74.25 ? 78 GLN A OE1 1 +ATOM 1275 N NE2 . GLN A 1 78 ? -48.747 10.752 -17.239 1.00 69.46 ? 78 GLN A NE2 1 +ATOM 1276 H H . GLN A 1 78 ? -50.891 10.421 -11.885 1.00 29.19 ? 78 GLN A H 1 +ATOM 1277 H HA . GLN A 1 78 ? -48.899 10.453 -12.715 1.00 32.28 ? 78 GLN A HA 1 +ATOM 1278 H HB2 . GLN A 1 78 ? -49.950 12.586 -14.300 1.00 37.41 ? 78 GLN A HB2 1 +ATOM 1279 H HB3 . GLN A 1 78 ? -48.487 12.027 -14.539 1.00 37.43 ? 78 GLN A HB3 1 +ATOM 1280 H HG2 . GLN A 1 78 ? -49.446 9.860 -14.989 1.00 45.80 ? 78 GLN A HG2 1 +ATOM 1281 H HG3 . GLN A 1 78 ? -50.885 10.523 -14.899 1.00 45.77 ? 78 GLN A HG3 1 +ATOM 1282 H HE21 . GLN A 1 78 ? -48.671 10.901 -18.107 1.00 67.33 ? 78 GLN A HE21 1 +ATOM 1283 H HE22 . GLN A 1 78 ? -48.072 10.396 -16.792 1.00 67.19 ? 78 GLN A HE22 1 +ATOM 1284 N N . ARG A 1 79 ? -48.520 12.201 -10.576 1.00 28.14 ? 79 ARG A N 1 +ATOM 1285 C CA . ARG A 1 79 ? -47.629 12.949 -9.653 1.00 29.40 ? 79 ARG A CA 1 +ATOM 1286 C C . ARG A 1 79 ? -46.980 11.968 -8.681 1.00 25.72 ? 79 ARG A C 1 +ATOM 1287 O O . ARG A 1 79 ? -47.726 11.009 -8.246 1.00 26.77 ? 79 ARG A O 1 +ATOM 1288 C CB . ARG A 1 79 ? -48.425 13.901 -8.765 1.00 36.21 ? 79 ARG A CB 1 +ATOM 1289 C CG . ARG A 1 79 ? -48.720 15.259 -9.358 1.00 41.54 ? 79 ARG A CG 1 +ATOM 1290 C CD . ARG A 1 79 ? -47.553 16.256 -9.335 1.00 36.80 ? 79 ARG A CD 1 +ATOM 1291 N NE . ARG A 1 79 ? -48.195 17.521 -9.156 1.00 33.35 ? 79 ARG A NE 1 +ATOM 1292 C CZ . ARG A 1 79 ? -48.365 18.511 -10.029 1.00 30.63 ? 79 ARG A CZ 1 +ATOM 1293 N NH1 . ARG A 1 79 ? -47.922 18.461 -11.271 1.00 30.98 ? 79 ARG A NH1 1 +ATOM 1294 N NH2 . ARG A 1 79 ? -49.058 19.567 -9.643 1.00 29.19 ? 79 ARG A NH2 1 +ATOM 1295 H H . ARG A 1 79 ? -49.111 11.645 -10.154 1.00 29.11 ? 79 ARG A H 1 +ATOM 1296 H HA . ARG A 1 79 ? -46.937 13.440 -10.161 1.00 29.58 ? 79 ARG A HA 1 +ATOM 1297 H HB2 . ARG A 1 79 ? -49.282 13.464 -8.534 1.00 35.60 ? 79 ARG A HB2 1 +ATOM 1298 H HB3 . ARG A 1 79 ? -47.923 14.033 -7.923 1.00 35.58 ? 79 ARG A HB3 1 +ATOM 1299 H HG2 . ARG A 1 79 ? -48.999 15.134 -10.299 1.00 39.10 ? 79 ARG A HG2 1 +ATOM 1300 H HG3 . ARG A 1 79 ? -49.489 15.654 -8.876 1.00 39.08 ? 79 ARG A HG3 1 +ATOM 1301 H HD2 . ARG A 1 79 ? -46.944 16.064 -8.580 1.00 36.98 ? 79 ARG A HD2 1 +ATOM 1302 H HD3 . ARG A 1 79 ? -47.048 16.228 -10.184 1.00 36.96 ? 79 ARG A HD3 1 +ATOM 1303 H HE . ARG A 1 79 ? -48.560 17.656 -8.345 1.00 33.27 ? 79 ARG A HE 1 +ATOM 1304 H HH11 . ARG A 1 79 ? -47.473 17.737 -11.560 1.00 30.98 ? 79 ARG A HH11 1 +ATOM 1305 H HH12 . ARG A 1 79 ? -48.065 19.151 -11.828 1.00 30.96 ? 79 ARG A HH12 1 +ATOM 1306 H HH21 . ARG A 1 79 ? -49.359 19.623 -8.799 1.00 29.83 ? 79 ARG A HH21 1 +ATOM 1307 H HH22 . ARG A 1 79 ? -49.172 20.257 -10.208 1.00 29.85 ? 79 ARG A HH22 1 +ATOM 1308 N N . SER A 1 80 ? -45.722 12.205 -8.317 1.00 24.40 ? 80 SER A N 1 +ATOM 1309 C CA . SER A 1 80 ? -45.046 11.492 -7.195 1.00 24.53 ? 80 SER A CA 1 +ATOM 1310 C C . SER A 1 80 ? -44.551 12.502 -6.145 1.00 24.97 ? 80 SER A C 1 +ATOM 1311 O O . SER A 1 80 ? -44.150 13.632 -6.521 1.00 23.84 ? 80 SER A O 1 +ATOM 1312 C CB . SER A 1 80 ? -43.894 10.708 -7.700 1.00 28.35 ? 80 SER A CB 1 +ATOM 1313 O OG . SER A 1 80 ? -44.349 9.623 -8.522 1.00 31.03 ? 80 SER A OG 1 +ATOM 1314 H H . SER A 1 80 ? -45.182 12.823 -8.720 1.00 24.75 ? 80 SER A H 1 +ATOM 1315 H HA . SER A 1 80 ? -45.693 10.878 -6.769 1.00 25.27 ? 80 SER A HA 1 +ATOM 1316 H HB2 . SER A 1 80 ? -43.299 11.297 -8.227 1.00 27.98 ? 80 SER A HB2 1 +ATOM 1317 H HB3 . SER A 1 80 ? -43.378 10.350 -6.937 1.00 27.98 ? 80 SER A HB3 1 +ATOM 1318 H HG . SER A 1 80 ? -43.596 9.228 -8.819 1.00 28.50 ? 80 SER A HG 1 +ATOM 1319 N N . TYR A 1 81 ? -44.526 12.087 -4.883 1.00 23.18 ? 81 TYR A N 1 +ATOM 1320 C CA . TYR A 1 81 ? -44.004 12.924 -3.770 1.00 23.09 ? 81 TYR A CA 1 +ATOM 1321 C C . TYR A 1 81 ? -43.180 12.013 -2.875 1.00 23.06 ? 81 TYR A C 1 +ATOM 1322 O O . TYR A 1 81 ? -43.560 10.837 -2.645 1.00 21.71 ? 81 TYR A O 1 +ATOM 1323 C CB . TYR A 1 81 ? -45.130 13.562 -2.937 1.00 23.40 ? 81 TYR A CB 1 +ATOM 1324 C CG . TYR A 1 81 ? -46.314 14.148 -3.675 1.00 24.16 ? 81 TYR A CG 1 +ATOM 1325 C CD1 . TYR A 1 81 ? -47.392 13.344 -4.029 1.00 24.03 ? 81 TYR A CD1 1 +ATOM 1326 C CD2 . TYR A 1 81 ? -46.429 15.520 -3.906 1.00 24.45 ? 81 TYR A CD2 1 +ATOM 1327 C CE1 . TYR A 1 81 ? -48.476 13.872 -4.707 1.00 22.72 ? 81 TYR A CE1 1 +ATOM 1328 C CE2 . TYR A 1 81 ? -47.507 16.066 -4.580 1.00 26.71 ? 81 TYR A CE2 1 +ATOM 1329 C CZ . TYR A 1 81 ? -48.541 15.231 -5.002 1.00 25.88 ? 81 TYR A CZ 1 +ATOM 1330 O OH . TYR A 1 81 ? -49.669 15.701 -5.618 1.00 25.95 ? 81 TYR A OH 1 +ATOM 1331 H H . TYR A 1 81 ? -44.828 11.272 -4.607 1.00 23.57 ? 81 TYR A H 1 +ATOM 1332 H HA . TYR A 1 81 ? -43.420 13.636 -4.136 1.00 23.16 ? 81 TYR A HA 1 +ATOM 1333 H HB2 . TYR A 1 81 ? -45.466 12.879 -2.318 1.00 23.50 ? 81 TYR A HB2 1 +ATOM 1334 H HB3 . TYR A 1 81 ? -44.730 14.271 -2.392 1.00 23.50 ? 81 TYR A HB3 1 +ATOM 1335 H HD1 . TYR A 1 81 ? -47.348 12.414 -3.878 1.00 23.85 ? 81 TYR A HD1 1 +ATOM 1336 H HD2 . TYR A 1 81 ? -45.714 16.084 -3.662 1.00 24.85 ? 81 TYR A HD2 1 +ATOM 1337 H HE1 . TYR A 1 81 ? -49.182 13.306 -4.972 1.00 23.82 ? 81 TYR A HE1 1 +ATOM 1338 H HE2 . TYR A 1 81 ? -47.541 16.992 -4.756 1.00 25.81 ? 81 TYR A HE2 1 +ATOM 1339 H HH . TYR A 1 81 ? -50.206 15.092 -5.736 1.00 25.66 ? 81 TYR A HH 1 +ATOM 1340 N N . ILE A 1 82 ? -42.112 12.546 -2.291 1.00 22.61 ? 82 ILE A N 1 +ATOM 1341 C CA . ILE A 1 82 ? -41.460 11.878 -1.136 1.00 21.20 ? 82 ILE A CA 1 +ATOM 1342 C C . ILE A 1 82 ? -41.908 12.635 0.103 1.00 24.07 ? 82 ILE A C 1 +ATOM 1343 O O . ILE A 1 82 ? -41.625 13.859 0.212 1.00 22.59 ? 82 ILE A O 1 +ATOM 1344 C CB . ILE A 1 82 ? -39.942 11.815 -1.317 1.00 22.48 ? 82 ILE A CB 1 +ATOM 1345 C CG1 . ILE A 1 82 ? -39.548 10.868 -2.469 1.00 24.15 ? 82 ILE A CG1 1 +ATOM 1346 C CG2 . ILE A 1 82 ? -39.234 11.452 -0.007 1.00 24.84 ? 82 ILE A CG2 1 +ATOM 1347 C CD1 . ILE A 1 82 ? -38.132 11.054 -2.945 1.00 27.72 ? 82 ILE A CD1 1 +ATOM 1348 H H . ILE A 1 82 ? -41.725 13.329 -2.551 1.00 22.38 ? 82 ILE A H 1 +ATOM 1349 H HA . ILE A 1 82 ? -41.793 10.968 -1.078 1.00 22.23 ? 82 ILE A HA 1 +ATOM 1350 H HB . ILE A 1 82 ? -39.642 12.723 -1.571 1.00 22.97 ? 82 ILE A HB 1 +ATOM 1351 H HG12 . ILE A 1 82 ? -39.662 9.943 -2.169 1.00 24.54 ? 82 ILE A HG12 1 +ATOM 1352 H HG13 . ILE A 1 82 ? -40.156 11.018 -3.224 1.00 24.53 ? 82 ILE A HG13 1 +ATOM 1353 H HG21 . ILE A 1 82 ? -39.408 12.137 0.662 1.00 24.09 ? 82 ILE A HG21 1 +ATOM 1354 H HG22 . ILE A 1 82 ? -38.275 11.391 -0.159 1.00 24.10 ? 82 ILE A HG22 1 +ATOM 1355 H HG23 . ILE A 1 82 ? -39.564 10.595 0.315 1.00 24.09 ? 82 ILE A HG23 1 +ATOM 1356 H HD11 . ILE A 1 82 ? -37.999 11.979 -3.217 1.00 26.57 ? 82 ILE A HD11 1 +ATOM 1357 H HD12 . ILE A 1 82 ? -37.964 10.468 -3.703 1.00 26.57 ? 82 ILE A HD12 1 +ATOM 1358 H HD13 . ILE A 1 82 ? -37.514 10.837 -2.226 1.00 26.56 ? 82 ILE A HD13 1 +ATOM 1359 N N . LEU A 1 83 ? -42.526 11.935 1.067 1.00 21.17 ? 83 LEU A N 1 +ATOM 1360 C CA . LEU A 1 83 ? -42.894 12.513 2.368 1.00 20.55 ? 83 LEU A CA 1 +ATOM 1361 C C . LEU A 1 83 ? -41.935 11.985 3.435 1.00 24.50 ? 83 LEU A C 1 +ATOM 1362 O O . LEU A 1 83 ? -41.672 10.748 3.474 1.00 22.32 ? 83 LEU A O 1 +ATOM 1363 C CB . LEU A 1 83 ? -44.345 12.212 2.709 1.00 21.82 ? 83 LEU A CB 1 +ATOM 1364 C CG . LEU A 1 83 ? -45.352 13.298 2.293 1.00 23.87 ? 83 LEU A CG 1 +ATOM 1365 C CD1 . LEU A 1 83 ? -45.388 13.462 0.778 1.00 29.16 ? 83 LEU A CD1 1 +ATOM 1366 C CD2 . LEU A 1 83 ? -46.747 12.926 2.764 1.00 26.75 ? 83 LEU A CD2 1 +ATOM 1367 H H . LEU A 1 83 ? -42.749 11.057 0.973 1.00 21.67 ? 83 LEU A H 1 +ATOM 1368 H HA . LEU A 1 83 ? -42.780 13.488 2.310 1.00 21.62 ? 83 LEU A HA 1 +ATOM 1369 H HB2 . LEU A 1 83 ? -44.598 11.372 2.277 1.00 21.97 ? 83 LEU A HB2 1 +ATOM 1370 H HB3 . LEU A 1 83 ? -44.415 12.080 3.676 1.00 21.98 ? 83 LEU A HB3 1 +ATOM 1371 H HG . LEU A 1 83 ? -45.090 14.158 2.705 1.00 24.91 ? 83 LEU A HG 1 +ATOM 1372 H HD11 . LEU A 1 83 ? -44.533 13.805 0.467 1.00 27.38 ? 83 LEU A HD11 1 +ATOM 1373 H HD12 . LEU A 1 83 ? -46.094 14.086 0.535 1.00 27.40 ? 83 LEU A HD12 1 +ATOM 1374 H HD13 . LEU A 1 83 ? -45.562 12.599 0.362 1.00 27.40 ? 83 LEU A HD13 1 +ATOM 1375 H HD21 . LEU A 1 83 ? -47.003 12.070 2.377 1.00 25.82 ? 83 LEU A HD21 1 +ATOM 1376 H HD22 . LEU A 1 83 ? -47.380 13.610 2.483 1.00 25.82 ? 83 LEU A HD22 1 +ATOM 1377 H HD23 . LEU A 1 83 ? -46.755 12.857 3.735 1.00 25.82 ? 83 LEU A HD23 1 +ATOM 1378 N N . THR A 1 84 ? -41.329 12.891 4.231 1.00 20.97 ? 84 THR A N 1 +ATOM 1379 C CA . THR A 1 84 ? -40.277 12.502 5.185 1.00 19.56 ? 84 THR A CA 1 +ATOM 1380 C C . THR A 1 84 ? -40.472 13.310 6.481 1.00 19.92 ? 84 THR A C 1 +ATOM 1381 O O . THR A 1 84 ? -41.173 14.361 6.483 1.00 19.55 ? 84 THR A O 1 +ATOM 1382 C CB . THR A 1 84 ? -38.882 12.676 4.550 1.00 22.72 ? 84 THR A CB 1 +ATOM 1383 O OG1 . THR A 1 84 ? -37.897 12.064 5.389 1.00 21.41 ? 84 THR A OG1 1 +ATOM 1384 C CG2 . THR A 1 84 ? -38.504 14.129 4.268 1.00 23.33 ? 84 THR A CG2 1 +ATOM 1385 H H . THR A 1 84 ? -41.516 13.785 4.237 1.00 21.39 ? 84 THR A H 1 +ATOM 1386 H HA . THR A 1 84 ? -40.401 11.545 5.400 1.00 20.48 ? 84 THR A HA 1 +ATOM 1387 H HB . THR A 1 84 ? -38.889 12.192 3.688 1.00 21.94 ? 84 THR A HB 1 +ATOM 1388 H HG1 . THR A 1 84 ? -37.125 12.141 5.062 1.00 20.73 ? 84 THR A HG1 1 +ATOM 1389 H HG21 . THR A 1 84 ? -39.174 14.532 3.662 1.00 23.14 ? 84 THR A HG21 1 +ATOM 1390 H HG22 . THR A 1 84 ? -37.613 14.162 3.840 1.00 23.14 ? 84 THR A HG22 1 +ATOM 1391 H HG23 . THR A 1 84 ? -38.480 14.638 5.116 1.00 23.13 ? 84 THR A HG23 1 +ATOM 1392 N N . GLN A 1 85 ? -39.872 12.853 7.562 1.00 21.64 ? 85 GLN A N 1 +ATOM 1393 C CA . GLN A 1 85 ? -39.876 13.577 8.851 1.00 21.21 ? 85 GLN A CA 1 +ATOM 1394 C C . GLN A 1 85 ? -38.919 14.771 8.738 1.00 22.11 ? 85 GLN A C 1 +ATOM 1395 O O . GLN A 1 85 ? -37.953 14.736 7.936 1.00 24.08 ? 85 GLN A O 1 +ATOM 1396 C CB . GLN A 1 85 ? -39.430 12.618 9.961 1.00 21.06 ? 85 GLN A CB 1 +ATOM 1397 C CG . GLN A 1 85 ? -37.964 12.231 9.904 1.00 22.27 ? 85 GLN A CG 1 +ATOM 1398 C CD . GLN A 1 85 ? -37.588 11.186 10.950 1.00 25.08 ? 85 GLN A CD 1 +ATOM 1399 O OE1 . GLN A 1 85 ? -38.447 10.605 11.637 1.00 27.52 ? 85 GLN A OE1 1 +ATOM 1400 N NE2 . GLN A 1 85 ? -36.297 10.941 11.075 1.00 24.50 ? 85 GLN A NE2 1 +ATOM 1401 H H . GLN A 1 85 ? -39.428 12.059 7.577 1.00 21.12 ? 85 GLN A H 1 +ATOM 1402 H HA . GLN A 1 85 ? -40.787 13.900 9.039 1.00 21.43 ? 85 GLN A HA 1 +ATOM 1403 H HB2 . GLN A 1 85 ? -39.614 13.041 10.826 1.00 21.38 ? 85 GLN A HB2 1 +ATOM 1404 H HB3 . GLN A 1 85 ? -39.976 11.806 9.905 1.00 21.38 ? 85 GLN A HB3 1 +ATOM 1405 H HG2 . GLN A 1 85 ? -37.758 11.877 9.013 1.00 22.60 ? 85 GLN A HG2 1 +ATOM 1406 H HG3 . GLN A 1 85 ? -37.413 13.029 10.043 1.00 22.61 ? 85 GLN A HG3 1 +ATOM 1407 H HE21 . GLN A 1 85 ? -36.014 10.361 11.679 1.00 24.68 ? 85 GLN A HE21 1 +ATOM 1408 H HE22 . GLN A 1 85 ? -35.715 11.355 10.555 1.00 24.67 ? 85 GLN A HE22 1 +ATOM 1409 N N . GLY A 1 86 ? -39.040 15.723 9.656 1.00 23.28 ? 86 GLY A N 1 +ATOM 1410 C CA . GLY A 1 86 ? -38.009 16.756 9.755 1.00 22.71 ? 86 GLY A CA 1 +ATOM 1411 C C . GLY A 1 86 ? -36.685 16.090 10.165 1.00 24.25 ? 86 GLY A C 1 +ATOM 1412 O O . GLY A 1 86 ? -36.645 15.278 11.092 1.00 25.17 ? 86 GLY A O 1 +ATOM 1413 H H . GLY A 1 86 ? -39.734 15.780 10.243 1.00 22.87 ? 86 GLY A H 1 +ATOM 1414 H HA2 . GLY A 1 86 ? -37.911 17.209 8.882 1.00 23.22 ? 86 GLY A HA2 1 +ATOM 1415 H HA3 . GLY A 1 86 ? -38.275 17.424 10.435 1.00 23.24 ? 86 GLY A HA3 1 +ATOM 1416 N N . PRO A 1 87 ? -35.555 16.431 9.519 1.00 22.26 ? 87 PRO A N 1 +ATOM 1417 C CA . PRO A 1 87 ? -34.279 15.809 9.800 1.00 23.47 ? 87 PRO A CA 1 +ATOM 1418 C C . PRO A 1 87 ? -33.846 15.979 11.269 1.00 24.79 ? 87 PRO A C 1 +ATOM 1419 O O . PRO A 1 87 ? -34.169 17.018 11.911 1.00 23.82 ? 87 PRO A O 1 +ATOM 1420 C CB . PRO A 1 87 ? -33.260 16.504 8.873 1.00 28.97 ? 87 PRO A CB 1 +ATOM 1421 C CG . PRO A 1 87 ? -34.064 17.318 7.895 1.00 28.43 ? 87 PRO A CG 1 +ATOM 1422 C CD . PRO A 1 87 ? -35.500 17.277 8.315 1.00 25.84 ? 87 PRO A CD 1 +ATOM 1423 H HA . PRO A 1 87 ? -34.329 14.847 9.569 1.00 24.44 ? 87 PRO A HA 1 +ATOM 1424 H HB2 . PRO A 1 87 ? -32.661 17.084 9.390 1.00 27.44 ? 87 PRO A HB2 1 +ATOM 1425 H HB3 . PRO A 1 87 ? -32.717 15.839 8.399 1.00 27.44 ? 87 PRO A HB3 1 +ATOM 1426 H HG2 . PRO A 1 87 ? -33.744 18.243 7.887 1.00 27.90 ? 87 PRO A HG2 1 +ATOM 1427 H HG3 . PRO A 1 87 ? -33.967 16.954 6.991 1.00 27.90 ? 87 PRO A HG3 1 +ATOM 1428 H HD2 . PRO A 1 87 ? -35.827 18.175 8.513 1.00 25.51 ? 87 PRO A HD2 1 +ATOM 1429 H HD3 . PRO A 1 87 ? -36.052 16.897 7.606 1.00 25.51 ? 87 PRO A HD3 1 +ATOM 1430 N N . LEU A 1 88 ? -33.195 14.947 11.772 1.00 23.36 ? 88 LEU A N 1 +ATOM 1431 C CA . LEU A 1 88 ? -32.606 14.894 13.135 1.00 25.16 ? 88 LEU A CA 1 +ATOM 1432 C C . LEU A 1 88 ? -31.133 15.286 13.049 1.00 24.93 ? 88 LEU A C 1 +ATOM 1433 O O . LEU A 1 88 ? -30.473 15.171 12.020 1.00 23.89 ? 88 LEU A O 1 +ATOM 1434 C CB . LEU A 1 88 ? -32.740 13.468 13.675 1.00 24.77 ? 88 LEU A CB 1 +ATOM 1435 C CG . LEU A 1 88 ? -34.163 13.017 14.013 1.00 26.63 ? 88 LEU A CG 1 +ATOM 1436 C CD1 . LEU A 1 88 ? -34.283 11.482 13.993 1.00 30.29 ? 88 LEU A CD1 1 +ATOM 1437 C CD2 . LEU A 1 88 ? -34.583 13.544 15.373 1.00 31.14 ? 88 LEU A CD2 1 +ATOM 1438 H H . LEU A 1 88 ? -33.059 14.183 11.293 1.00 24.11 ? 88 LEU A H 1 +ATOM 1439 H HA . LEU A 1 88 ? -33.085 15.526 13.718 1.00 24.72 ? 88 LEU A HA 1 +ATOM 1440 H HB2 . LEU A 1 88 ? -32.368 12.851 13.013 1.00 25.32 ? 88 LEU A HB2 1 +ATOM 1441 H HB3 . LEU A 1 88 ? -32.195 13.394 14.482 1.00 25.40 ? 88 LEU A HB3 1 +ATOM 1442 H HG . LEU A 1 88 ? -34.778 13.387 13.332 1.00 27.72 ? 88 LEU A HG 1 +ATOM 1443 H HD11 . LEU A 1 88 ? -34.043 11.149 13.111 1.00 29.10 ? 88 LEU A HD11 1 +ATOM 1444 H HD12 . LEU A 1 88 ? -35.199 11.225 14.197 1.00 29.11 ? 88 LEU A HD12 1 +ATOM 1445 H HD13 . LEU A 1 88 ? -33.684 11.100 14.657 1.00 29.11 ? 88 LEU A HD13 1 +ATOM 1446 H HD21 . LEU A 1 88 ? -33.970 13.213 16.052 1.00 29.67 ? 88 LEU A HD21 1 +ATOM 1447 H HD22 . LEU A 1 88 ? -35.485 13.240 15.574 1.00 29.68 ? 88 LEU A HD22 1 +ATOM 1448 H HD23 . LEU A 1 88 ? -34.562 14.516 15.364 1.00 29.68 ? 88 LEU A HD23 1 +ATOM 1449 N N . PRO A 1 89 ? -30.506 15.621 14.203 1.00 28.29 ? 89 PRO A N 1 +ATOM 1450 C CA . PRO A 1 89 ? -29.087 15.947 14.199 1.00 29.93 ? 89 PRO A CA 1 +ATOM 1451 C C . PRO A 1 89 ? -28.241 14.871 13.511 1.00 30.24 ? 89 PRO A C 1 +ATOM 1452 O O . PRO A 1 89 ? -27.254 15.182 12.801 1.00 31.83 ? 89 PRO A O 1 +ATOM 1453 C CB . PRO A 1 89 ? -28.738 16.073 15.696 1.00 32.16 ? 89 PRO A CB 1 +ATOM 1454 C CG . PRO A 1 89 ? -30.057 16.358 16.388 1.00 37.08 ? 89 PRO A CG 1 +ATOM 1455 C CD . PRO A 1 89 ? -31.150 15.754 15.519 1.00 33.62 ? 89 PRO A CD 1 +ATOM 1456 H HA . PRO A 1 89 ? -28.952 16.821 13.754 1.00 30.08 ? 89 PRO A HA 1 +ATOM 1457 H HB2 . PRO A 1 89 ? -28.343 15.242 16.034 1.00 32.69 ? 89 PRO A HB2 1 +ATOM 1458 H HB3 . PRO A 1 89 ? -28.104 16.807 15.844 1.00 32.70 ? 89 PRO A HB3 1 +ATOM 1459 H HG2 . PRO A 1 89 ? -30.069 15.956 17.281 1.00 35.04 ? 89 PRO A HG2 1 +ATOM 1460 H HG3 . PRO A 1 89 ? -30.191 17.324 16.481 1.00 35.04 ? 89 PRO A HG3 1 +ATOM 1461 H HD2 . PRO A 1 89 ? -31.430 14.886 15.863 1.00 33.00 ? 89 PRO A HD2 1 +ATOM 1462 H HD3 . PRO A 1 89 ? -31.925 16.344 15.473 1.00 32.99 ? 89 PRO A HD3 1 +ATOM 1463 N N . ASN A 1 90 ? -28.559 13.594 13.738 1.00 29.23 ? 90 ASN A N 1 +ATOM 1464 C CA . ASN A 1 90 ? -27.733 12.551 13.077 1.00 29.58 ? 90 ASN A CA 1 +ATOM 1465 C C . ASN A 1 90 ? -28.283 12.123 11.698 1.00 28.13 ? 90 ASN A C 1 +ATOM 1466 O O . ASN A 1 90 ? -27.630 11.241 11.107 1.00 30.80 ? 90 ASN A O 1 +ATOM 1467 C CB . ASN A 1 90 ? -27.544 11.323 13.948 1.00 37.68 ? 90 ASN A CB 1 +ATOM 1468 C CG . ASN A 1 90 ? -28.878 10.727 14.258 1.00 44.39 ? 90 ASN A CG 1 +ATOM 1469 O OD1 . ASN A 1 90 ? -29.767 11.458 14.681 1.00 72.03 ? 90 ASN A OD1 1 +ATOM 1470 N ND2 . ASN A 1 90 ? -29.045 9.437 14.026 1.00 67.33 ? 90 ASN A ND2 1 +ATOM 1471 H H . ASN A 1 90 ? -29.241 13.309 14.269 1.00 29.57 ? 90 ASN A H 1 +ATOM 1472 H HA . ASN A 1 90 ? -26.835 12.931 12.932 1.00 30.65 ? 90 ASN A HA 1 +ATOM 1473 H HB2 . ASN A 1 90 ? -26.985 10.670 13.481 1.00 37.06 ? 90 ASN A HB2 1 +ATOM 1474 H HB3 . ASN A 1 90 ? -27.097 11.580 14.781 1.00 37.00 ? 90 ASN A HB3 1 +ATOM 1475 H HD21 . ASN A 1 90 ? -29.858 9.097 13.997 1.00 59.02 ? 90 ASN A HD21 1 +ATOM 1476 H HD22 . ASN A 1 90 ? -28.344 8.918 13.882 1.00 58.89 ? 90 ASN A HD22 1 +ATOM 1477 N N . THR A 1 91 ? -29.346 12.715 11.156 1.00 24.31 ? 91 THR A N 1 +ATOM 1478 C CA . THR A 1 91 ? -29.829 12.349 9.790 1.00 24.97 ? 91 THR A CA 1 +ATOM 1479 C C . THR A 1 91 ? -29.808 13.520 8.795 1.00 26.55 ? 91 THR A C 1 +ATOM 1480 O O . THR A 1 91 ? -30.273 13.311 7.620 1.00 24.92 ? 91 THR A O 1 +ATOM 1481 C CB . THR A 1 91 ? -31.239 11.758 9.813 1.00 24.75 ? 91 THR A CB 1 +ATOM 1482 O OG1 . THR A 1 91 ? -32.261 12.717 10.135 1.00 22.92 ? 91 THR A OG1 1 +ATOM 1483 C CG2 . THR A 1 91 ? -31.321 10.569 10.764 1.00 24.59 ? 91 THR A CG2 1 +ATOM 1484 H H . THR A 1 91 ? -29.845 13.367 11.557 1.00 25.33 ? 91 THR A H 1 +ATOM 1485 H HA . THR A 1 91 ? -29.220 11.653 9.440 1.00 25.11 ? 91 THR A HA 1 +ATOM 1486 H HB . THR A 1 91 ? -31.424 11.420 8.902 1.00 24.40 ? 91 THR A HB 1 +ATOM 1487 H HG1 . THR A 1 91 ? -32.943 12.349 10.135 1.00 21.68 ? 91 THR A HG1 1 +ATOM 1488 H HG21 . THR A 1 91 ? -30.611 9.917 10.541 1.00 24.63 ? 91 THR A HG21 1 +ATOM 1489 H HG22 . THR A 1 91 ? -32.205 10.134 10.675 1.00 24.63 ? 91 THR A HG22 1 +ATOM 1490 H HG23 . THR A 1 91 ? -31.201 10.880 11.695 1.00 24.63 ? 91 THR A HG23 1 +ATOM 1491 N N . VAL A 1 92 ? -29.139 14.639 9.106 1.00 23.50 ? 92 VAL A N 1 +ATOM 1492 C CA . VAL A 1 92 ? -29.114 15.771 8.130 1.00 25.17 ? 92 VAL A CA 1 +ATOM 1493 C C . VAL A 1 92 ? -28.326 15.333 6.882 1.00 21.97 ? 92 VAL A C 1 +ATOM 1494 O O . VAL A 1 92 ? -28.701 15.712 5.746 1.00 25.16 ? 92 VAL A O 1 +ATOM 1495 C CB . VAL A 1 92 ? -28.568 17.078 8.777 1.00 25.58 ? 92 VAL A CB 1 +ATOM 1496 C CG1 . VAL A 1 92 ? -28.364 18.145 7.711 1.00 37.60 ? 92 VAL A CG1 1 +ATOM 1497 C CG2 . VAL A 1 92 ? -29.530 17.624 9.820 1.00 29.97 ? 92 VAL A CG2 1 +ATOM 1498 H H . VAL A 1 92 ? -28.680 14.776 9.881 1.00 24.58 ? 92 VAL A H 1 +ATOM 1499 H HA . VAL A 1 92 ? -30.032 15.941 7.854 1.00 24.29 ? 92 VAL A HA 1 +ATOM 1500 H HB . VAL A 1 92 ? -27.700 16.882 9.209 1.00 28.30 ? 92 VAL A HB 1 +ATOM 1501 H HG11 . VAL A 1 92 ? -27.701 17.841 7.070 1.00 33.31 ? 92 VAL A HG11 1 +ATOM 1502 H HG12 . VAL A 1 92 ? -28.062 18.970 8.130 1.00 33.33 ? 92 VAL A HG12 1 +ATOM 1503 H HG13 . VAL A 1 92 ? -29.205 18.306 7.251 1.00 33.32 ? 92 VAL A HG13 1 +ATOM 1504 H HG21 . VAL A 1 92 ? -30.400 17.776 9.412 1.00 28.55 ? 92 VAL A HG21 1 +ATOM 1505 H HG22 . VAL A 1 92 ? -29.186 18.463 10.172 1.00 28.56 ? 92 VAL A HG22 1 +ATOM 1506 H HG23 . VAL A 1 92 ? -29.620 16.982 10.545 1.00 28.54 ? 92 VAL A HG23 1 +ATOM 1507 N N . GLY A 1 93 ? -27.240 14.578 7.034 1.00 22.91 ? 93 GLY A N 1 +ATOM 1508 C CA . GLY A 1 93 ? -26.442 14.118 5.878 1.00 25.27 ? 93 GLY A CA 1 +ATOM 1509 C C . GLY A 1 93 ? -27.200 13.099 5.028 1.00 25.10 ? 93 GLY A C 1 +ATOM 1510 O O . GLY A 1 93 ? -27.150 13.222 3.805 1.00 24.59 ? 93 GLY A O 1 +ATOM 1511 H H . GLY A 1 93 ? -26.931 14.312 7.849 1.00 23.22 ? 93 GLY A H 1 +ATOM 1512 H HA2 . GLY A 1 93 ? -26.203 14.900 5.320 1.00 24.65 ? 93 GLY A HA2 1 +ATOM 1513 H HA3 . GLY A 1 93 ? -25.603 13.709 6.209 1.00 24.65 ? 93 GLY A HA3 1 +ATOM 1514 N N . HIS A 1 94 ? -27.956 12.192 5.659 1.00 26.21 ? 94 HIS A N 1 +ATOM 1515 C CA . HIS A 1 94 ? -28.875 11.219 4.964 1.00 25.33 ? 94 HIS A CA 1 +ATOM 1516 C C . HIS A 1 94 ? -29.903 11.997 4.136 1.00 23.12 ? 94 HIS A C 1 +ATOM 1517 O O . HIS A 1 94 ? -30.230 11.584 3.022 1.00 23.87 ? 94 HIS A O 1 +ATOM 1518 C CB . HIS A 1 94 ? -29.575 10.315 5.995 1.00 25.00 ? 94 HIS A CB 1 +ATOM 1519 C CG . HIS A 1 94 ? -28.634 9.557 6.879 1.00 26.46 ? 94 HIS A CG 1 +ATOM 1520 N ND1 . HIS A 1 94 ? -28.971 9.179 8.174 1.00 27.10 ? 94 HIS A ND1 1 +ATOM 1521 C CD2 . HIS A 1 94 ? -27.347 9.171 6.687 1.00 30.11 ? 94 HIS A CD2 1 +ATOM 1522 C CE1 . HIS A 1 94 ? -27.943 8.583 8.721 1.00 29.54 ? 94 HIS A CE1 1 +ATOM 1523 N NE2 . HIS A 1 94 ? -26.908 8.604 7.837 1.00 27.50 ? 94 HIS A NE2 1 +ATOM 1524 H H . HIS A 1 94 ? -27.974 12.105 6.565 1.00 25.73 ? 94 HIS A H 1 +ATOM 1525 H HA . HIS A 1 94 ? -28.336 10.661 4.356 1.00 25.00 ? 94 HIS A HA 1 +ATOM 1526 H HB2 . HIS A 1 94 ? -30.160 10.870 6.558 1.00 25.42 ? 94 HIS A HB2 1 +ATOM 1527 H HB3 . HIS A 1 94 ? -30.146 9.673 5.517 1.00 25.42 ? 94 HIS A HB3 1 +ATOM 1528 H HD1 . HIS A 1 94 ? -29.717 9.331 8.484 1.00 26.91 ? 94 HIS A HD1 1 +ATOM 1529 H HD2 . HIS A 1 94 ? -26.832 9.321 5.916 1.00 28.55 ? 94 HIS A HD2 1 +ATOM 1530 H HE1 . HIS A 1 94 ? -27.917 8.224 9.591 1.00 28.42 ? 94 HIS A HE1 1 +ATOM 1531 H HE2 . HIS A 1 94 ? -26.069 8.374 8.001 1.00 31.80 ? 94 HIS A HE2 1 +ATOM 1532 N N . PHE A 1 95 ? -30.517 13.019 4.736 1.00 22.09 ? 95 PHE A N 1 +ATOM 1533 C CA . PHE A 1 95 ? -31.569 13.838 4.088 1.00 20.73 ? 95 PHE A CA 1 +ATOM 1534 C C . PHE A 1 95 ? -31.031 14.351 2.739 1.00 22.94 ? 95 PHE A C 1 +ATOM 1535 O O . PHE A 1 95 ? -31.732 14.230 1.670 1.00 22.71 ? 95 PHE A O 1 +ATOM 1536 C CB . PHE A 1 95 ? -32.030 14.946 5.031 1.00 22.36 ? 95 PHE A CB 1 +ATOM 1537 C CG . PHE A 1 95 ? -33.039 15.889 4.444 1.00 20.46 ? 95 PHE A CG 1 +ATOM 1538 C CD1 . PHE A 1 95 ? -34.398 15.612 4.521 1.00 23.32 ? 95 PHE A CD1 1 +ATOM 1539 C CD2 . PHE A 1 95 ? -32.646 17.021 3.750 1.00 21.19 ? 95 PHE A CD2 1 +ATOM 1540 C CE1 . PHE A 1 95 ? -35.352 16.443 3.952 1.00 24.37 ? 95 PHE A CE1 1 +ATOM 1541 C CE2 . PHE A 1 95 ? -33.591 17.859 3.182 1.00 22.67 ? 95 PHE A CE2 1 +ATOM 1542 C CZ . PHE A 1 95 ? -34.953 17.596 3.307 1.00 26.27 ? 95 PHE A CZ 1 +ATOM 1543 H H . PHE A 1 95 ? -30.338 13.284 5.589 1.00 22.01 ? 95 PHE A H 1 +ATOM 1544 H HA . PHE A 1 95 ? -32.344 13.249 3.902 1.00 21.70 ? 95 PHE A HA 1 +ATOM 1545 H HB2 . PHE A 1 95 ? -32.415 14.531 5.831 1.00 21.51 ? 95 PHE A HB2 1 +ATOM 1546 H HB3 . PHE A 1 95 ? -31.245 15.460 5.311 1.00 21.52 ? 95 PHE A HB3 1 +ATOM 1547 H HD1 . PHE A 1 95 ? -34.680 14.836 4.977 1.00 22.88 ? 95 PHE A HD1 1 +ATOM 1548 H HD2 . PHE A 1 95 ? -31.728 17.227 3.672 1.00 21.55 ? 95 PHE A HD2 1 +ATOM 1549 H HE1 . PHE A 1 95 ? -36.270 16.243 4.045 1.00 24.36 ? 95 PHE A HE1 1 +ATOM 1550 H HE2 . PHE A 1 95 ? -33.308 18.641 2.736 1.00 23.09 ? 95 PHE A HE2 1 +ATOM 1551 H HZ . PHE A 1 95 ? -35.590 18.168 2.909 1.00 24.72 ? 95 PHE A HZ 1 +ATOM 1552 N N . TRP A 1 96 ? -29.839 14.985 2.747 1.00 22.87 ? 96 TRP A N 1 +ATOM 1553 C CA . TRP A 1 96 ? -29.327 15.629 1.522 1.00 21.80 ? 96 TRP A CA 1 +ATOM 1554 C C . TRP A 1 96 ? -28.831 14.539 0.527 1.00 25.60 ? 96 TRP A C 1 +ATOM 1555 O O . TRP A 1 96 ? -28.925 14.727 -0.691 1.00 24.74 ? 96 TRP A O 1 +ATOM 1556 C CB . TRP A 1 96 ? -28.260 16.686 1.885 1.00 24.19 ? 96 TRP A CB 1 +ATOM 1557 C CG . TRP A 1 96 ? -28.890 17.960 2.421 1.00 22.44 ? 96 TRP A CG 1 +ATOM 1558 C CD1 . TRP A 1 96 ? -28.731 18.446 3.688 1.00 22.01 ? 96 TRP A CD1 1 +ATOM 1559 C CD2 . TRP A 1 96 ? -29.781 18.869 1.745 1.00 22.10 ? 96 TRP A CD2 1 +ATOM 1560 N NE1 . TRP A 1 96 ? -29.528 19.525 3.881 1.00 24.03 ? 96 TRP A NE1 1 +ATOM 1561 C CE2 . TRP A 1 96 ? -30.164 19.842 2.703 1.00 22.76 ? 96 TRP A CE2 1 +ATOM 1562 C CE3 . TRP A 1 96 ? -30.338 18.953 0.456 1.00 22.59 ? 96 TRP A CE3 1 +ATOM 1563 C CZ2 . TRP A 1 96 ? -31.037 20.878 2.392 1.00 22.89 ? 96 TRP A CZ2 1 +ATOM 1564 C CZ3 . TRP A 1 96 ? -31.231 19.979 0.165 1.00 23.32 ? 96 TRP A CZ3 1 +ATOM 1565 C CH2 . TRP A 1 96 ? -31.590 20.909 1.129 1.00 24.15 ? 96 TRP A CH2 1 +ATOM 1566 H H . TRP A 1 96 ? -29.296 15.051 3.476 1.00 22.63 ? 96 TRP A H 1 +ATOM 1567 H HA . TRP A 1 96 ? -30.081 16.105 1.103 1.00 23.13 ? 96 TRP A HA 1 +ATOM 1568 H HB2 . TRP A 1 96 ? -27.655 16.310 2.557 1.00 23.19 ? 96 TRP A HB2 1 +ATOM 1569 H HB3 . TRP A 1 96 ? -27.736 16.893 1.083 1.00 23.20 ? 96 TRP A HB3 1 +ATOM 1570 H HD1 . TRP A 1 96 ? -28.221 18.032 4.368 1.00 22.64 ? 96 TRP A HD1 1 +ATOM 1571 H HE1 . TRP A 1 96 ? -29.559 19.997 4.613 1.00 23.23 ? 96 TRP A HE1 1 +ATOM 1572 H HE3 . TRP A 1 96 ? -30.143 18.294 -0.191 1.00 22.71 ? 96 TRP A HE3 1 +ATOM 1573 H HZ2 . TRP A 1 96 ? -31.263 21.525 3.037 1.00 23.13 ? 96 TRP A HZ2 1 +ATOM 1574 H HZ3 . TRP A 1 96 ? -31.605 20.040 -0.699 1.00 23.30 ? 96 TRP A HZ3 1 +ATOM 1575 H HH2 . TRP A 1 96 ? -32.152 21.625 0.891 1.00 23.57 ? 96 TRP A HH2 1 +ATOM 1576 N N . GLU A 1 97 ? -28.315 13.434 1.024 1.00 25.39 ? 97 GLU A N 1 +ATOM 1577 C CA . GLU A 1 97 ? -28.000 12.235 0.200 1.00 26.24 ? 97 GLU A CA 1 +ATOM 1578 C C . GLU A 1 97 ? -29.253 11.797 -0.584 1.00 24.48 ? 97 GLU A C 1 +ATOM 1579 O O . GLU A 1 97 ? -29.136 11.553 -1.815 1.00 25.21 ? 97 GLU A O 1 +ATOM 1580 C CB . GLU A 1 97 ? -27.456 11.123 1.080 1.00 27.15 ? 97 GLU A CB 1 +ATOM 1581 C CG . GLU A 1 97 ? -27.188 9.825 0.261 1.00 29.35 ? 97 GLU A CG 1 +ATOM 1582 C CD . GLU A 1 97 ? -26.744 8.592 1.018 1.00 31.17 ? 97 GLU A CD 1 +ATOM 1583 O OE1 . GLU A 1 97 ? -26.693 8.623 2.269 1.00 31.12 ? 97 GLU A OE1 1 +ATOM 1584 O OE2 . GLU A 1 97 ? -26.526 7.531 0.324 1.00 33.12 ? 97 GLU A OE2 1 +ATOM 1585 H H . GLU A 1 97 ? -28.110 13.340 1.907 1.00 25.64 ? 97 GLU A H 1 +ATOM 1586 H HA . GLU A 1 97 ? -27.304 12.487 -0.448 1.00 25.92 ? 97 GLU A HA 1 +ATOM 1587 H HB2 . GLU A 1 97 ? -26.621 11.424 1.495 1.00 27.43 ? 97 GLU A HB2 1 +ATOM 1588 H HB3 . GLU A 1 97 ? -28.101 10.931 1.790 1.00 27.43 ? 97 GLU A HB3 1 +ATOM 1589 H HG2 . GLU A 1 97 ? -28.007 9.593 -0.223 1.00 29.22 ? 97 GLU A HG2 1 +ATOM 1590 H HG3 . GLU A 1 97 ? -26.504 10.024 -0.413 1.00 29.23 ? 97 GLU A HG3 1 +ATOM 1591 N N . MET A 1 98 ? -30.414 11.701 0.091 1.00 23.95 ? 98 MET A N 1 +ATOM 1592 C CA . MET A 1 98 ? -31.695 11.348 -0.551 1.00 24.06 ? 98 MET A CA 1 +ATOM 1593 C C . MET A 1 98 ? -32.062 12.366 -1.635 1.00 27.62 ? 98 MET A C 1 +ATOM 1594 O O . MET A 1 98 ? -32.382 11.989 -2.805 1.00 25.00 ? 98 MET A O 1 +ATOM 1595 C CB . MET A 1 98 ? -32.806 11.224 0.481 1.00 22.80 ? 98 MET A CB 1 +ATOM 1596 C CG . MET A 1 98 ? -34.173 10.956 -0.112 1.00 23.92 ? 98 MET A CG 1 +ATOM 1597 S SD . MET A 1 98 ? -35.491 10.640 1.121 1.00 23.65 ? 98 MET A SD 1 +ATOM 1598 C CE . MET A 1 98 ? -35.598 12.272 1.870 1.00 23.25 ? 98 MET A CE 1 +ATOM 1599 H H . MET A 1 98 ? -30.474 11.847 0.988 1.00 24.10 ? 98 MET A H 1 +ATOM 1600 H HA . MET A 1 98 ? -31.575 10.474 -0.988 1.00 24.43 ? 98 MET A HA 1 +ATOM 1601 H HB2 . MET A 1 98 ? -32.580 10.499 1.097 1.00 23.35 ? 98 MET A HB2 1 +ATOM 1602 H HB3 . MET A 1 98 ? -32.843 12.051 0.999 1.00 23.35 ? 98 MET A HB3 1 +ATOM 1603 H HG2 . MET A 1 98 ? -34.441 11.728 -0.655 1.00 23.60 ? 98 MET A HG2 1 +ATOM 1604 H HG3 . MET A 1 98 ? -34.113 10.180 -0.708 1.00 23.60 ? 98 MET A HG3 1 +ATOM 1605 H HE1 . MET A 1 98 ? -36.285 12.269 2.548 1.00 23.37 ? 98 MET A HE1 1 +ATOM 1606 H HE2 . MET A 1 98 ? -34.750 12.498 2.272 1.00 23.37 ? 98 MET A HE2 1 +ATOM 1607 H HE3 . MET A 1 98 ? -35.818 12.922 1.192 1.00 23.37 ? 98 MET A HE3 1 +ATOM 1608 N N . VAL A 1 99 ? -32.004 13.664 -1.321 1.00 25.29 ? 99 VAL A N 1 +ATOM 1609 C CA . VAL A 1 99 ? -32.332 14.706 -2.327 1.00 25.03 ? 99 VAL A CA 1 +ATOM 1610 C C . VAL A 1 99 ? -31.452 14.508 -3.577 1.00 24.39 ? 99 VAL A C 1 +ATOM 1611 O O . VAL A 1 99 ? -31.971 14.582 -4.684 1.00 25.58 ? 99 VAL A O 1 +ATOM 1612 C CB . VAL A 1 99 ? -32.163 16.113 -1.681 1.00 24.54 ? 99 VAL A CB 1 +ATOM 1613 C CG1 . VAL A 1 99 ? -32.176 17.162 -2.761 1.00 25.32 ? 99 VAL A CG1 1 +ATOM 1614 C CG2 . VAL A 1 99 ? -33.270 16.401 -0.681 1.00 23.92 ? 99 VAL A CG2 1 +ATOM 1615 H H . VAL A 1 99 ? -31.768 13.979 -0.499 1.00 25.74 ? 99 VAL A H 1 +ATOM 1616 H HA . VAL A 1 99 ? -33.264 14.595 -2.587 1.00 24.86 ? 99 VAL A HA 1 +ATOM 1617 H HB . VAL A 1 99 ? -31.292 16.144 -1.214 1.00 24.66 ? 99 VAL A HB 1 +ATOM 1618 H HG11 . VAL A 1 99 ? -31.372 17.082 -3.305 1.00 25.08 ? 99 VAL A HG11 1 +ATOM 1619 H HG12 . VAL A 1 99 ? -32.203 18.046 -2.353 1.00 25.07 ? 99 VAL A HG12 1 +ATOM 1620 H HG13 . VAL A 1 99 ? -32.962 17.040 -3.322 1.00 25.08 ? 99 VAL A HG13 1 +ATOM 1621 H HG21 . VAL A 1 99 ? -34.132 16.355 -1.129 1.00 24.11 ? 99 VAL A HG21 1 +ATOM 1622 H HG22 . VAL A 1 99 ? -33.147 17.291 -0.307 1.00 24.11 ? 99 VAL A HG22 1 +ATOM 1623 H HG23 . VAL A 1 99 ? -33.241 15.743 0.035 1.00 24.11 ? 99 VAL A HG23 1 +ATOM 1624 N N . TRP A 1 100 ? -30.160 14.239 -3.383 1.00 24.97 ? 100 TRP A N 1 +ATOM 1625 C CA . TRP A 1 100 ? -29.164 14.061 -4.467 1.00 26.44 ? 100 TRP A CA 1 +ATOM 1626 C C . TRP A 1 100 ? -29.548 12.808 -5.284 1.00 29.41 ? 100 TRP A C 1 +ATOM 1627 O O . TRP A 1 100 ? -29.718 12.911 -6.552 1.00 28.57 ? 100 TRP A O 1 +ATOM 1628 C CB . TRP A 1 100 ? -27.736 13.952 -3.926 1.00 26.85 ? 100 TRP A CB 1 +ATOM 1629 C CG . TRP A 1 100 ? -26.747 13.839 -5.060 1.00 30.54 ? 100 TRP A CG 1 +ATOM 1630 C CD1 . TRP A 1 100 ? -26.319 12.695 -5.670 1.00 33.23 ? 100 TRP A CD1 1 +ATOM 1631 C CD2 . TRP A 1 100 ? -26.174 14.927 -5.820 1.00 28.35 ? 100 TRP A CD2 1 +ATOM 1632 N NE1 . TRP A 1 100 ? -25.533 12.984 -6.768 1.00 31.08 ? 100 TRP A NE1 1 +ATOM 1633 C CE2 . TRP A 1 100 ? -25.429 14.352 -6.887 1.00 34.13 ? 100 TRP A CE2 1 +ATOM 1634 C CE3 . TRP A 1 100 ? -26.256 16.316 -5.740 1.00 31.31 ? 100 TRP A CE3 1 +ATOM 1635 C CZ2 . TRP A 1 100 ? -24.718 15.135 -7.803 1.00 34.27 ? 100 TRP A CZ2 1 +ATOM 1636 C CZ3 . TRP A 1 100 ? -25.554 17.098 -6.647 1.00 36.26 ? 100 TRP A CZ3 1 +ATOM 1637 C CH2 . TRP A 1 100 ? -24.816 16.508 -7.685 1.00 38.79 ? 100 TRP A CH2 1 +ATOM 1638 H H . TRP A 1 100 ? -29.798 14.150 -2.552 1.00 25.17 ? 100 TRP A H 1 +ATOM 1639 H HA . TRP A 1 100 ? -29.210 14.851 -5.054 1.00 26.77 ? 100 TRP A HA 1 +ATOM 1640 H HB2 . TRP A 1 100 ? -27.537 14.747 -3.390 1.00 27.58 ? 100 TRP A HB2 1 +ATOM 1641 H HB3 . TRP A 1 100 ? -27.672 13.164 -3.350 1.00 27.57 ? 100 TRP A HB3 1 +ATOM 1642 H HD1 . TRP A 1 100 ? -26.556 11.820 -5.404 1.00 32.20 ? 100 TRP A HD1 1 +ATOM 1643 H HE1 . TRP A 1 100 ? -25.132 12.396 -7.270 1.00 32.40 ? 100 TRP A HE1 1 +ATOM 1644 H HE3 . TRP A 1 100 ? -26.777 16.721 -5.065 1.00 31.83 ? 100 TRP A HE3 1 +ATOM 1645 H HZ2 . TRP A 1 100 ? -24.197 14.738 -8.480 1.00 34.86 ? 100 TRP A HZ2 1 +ATOM 1646 H HZ3 . TRP A 1 100 ? -25.607 18.038 -6.591 1.00 35.16 ? 100 TRP A HZ3 1 +ATOM 1647 H HH2 . TRP A 1 100 ? -24.335 17.058 -8.277 1.00 36.45 ? 100 TRP A HH2 1 +ATOM 1648 N N . GLU A 1 101 ? -29.690 11.676 -4.589 1.00 28.37 ? 101 GLU A N 1 +ATOM 1649 C CA . GLU A 1 101 ? -29.905 10.345 -5.246 1.00 27.62 ? 101 GLU A CA 1 +ATOM 1650 C C . GLU A 1 101 ? -31.238 10.290 -5.991 1.00 27.34 ? 101 GLU A C 1 +ATOM 1651 O O . GLU A 1 101 ? -31.282 9.663 -7.125 1.00 26.03 ? 101 GLU A O 1 +ATOM 1652 C CB . GLU A 1 101 ? -29.745 9.240 -4.200 1.00 26.12 ? 101 GLU A CB 1 +ATOM 1653 C CG . GLU A 1 101 ? -28.317 8.941 -3.798 1.00 29.43 ? 101 GLU A CG 1 +ATOM 1654 C CD . GLU A 1 101 ? -28.130 8.070 -2.566 1.00 31.24 ? 101 GLU A CD 1 +ATOM 1655 O OE1 . GLU A 1 101 ? -29.153 7.627 -1.941 1.00 31.62 ? 101 GLU A OE1 1 +ATOM 1656 O OE2 . GLU A 1 101 ? -26.965 7.888 -2.163 1.00 30.79 ? 101 GLU A OE2 1 +ATOM 1657 H H . GLU A 1 101 ? -29.661 11.647 -3.679 1.00 28.41 ? 101 GLU A H 1 +ATOM 1658 H HA . GLU A 1 101 ? -29.188 10.231 -5.913 1.00 27.41 ? 101 GLU A HA 1 +ATOM 1659 H HB2 . GLU A 1 101 ? -30.251 9.496 -3.400 1.00 27.23 ? 101 GLU A HB2 1 +ATOM 1660 H HB3 . GLU A 1 101 ? -30.148 8.420 -4.555 1.00 27.22 ? 101 GLU A HB3 1 +ATOM 1661 H HG2 . GLU A 1 101 ? -27.867 8.502 -4.551 1.00 29.02 ? 101 GLU A HG2 1 +ATOM 1662 H HG3 . GLU A 1 101 ? -27.854 9.791 -3.640 1.00 29.02 ? 101 GLU A HG3 1 +ATOM 1663 N N . GLN A 1 102 ? -32.299 10.944 -5.498 1.00 26.52 ? 102 GLN A N 1 +ATOM 1664 C CA . GLN A 1 102 ? -33.644 10.906 -6.107 1.00 25.99 ? 102 GLN A CA 1 +ATOM 1665 C C . GLN A 1 102 ? -33.818 11.985 -7.170 1.00 25.07 ? 102 GLN A C 1 +ATOM 1666 O O . GLN A 1 102 ? -34.926 12.029 -7.750 1.00 27.29 ? 102 GLN A O 1 +ATOM 1667 C CB . GLN A 1 102 ? -34.723 10.946 -5.013 1.00 26.76 ? 102 GLN A CB 1 +ATOM 1668 C CG . GLN A 1 102 ? -34.544 9.789 -4.002 1.00 26.38 ? 102 GLN A CG 1 +ATOM 1669 C CD . GLN A 1 102 ? -34.712 8.415 -4.634 1.00 29.75 ? 102 GLN A CD 1 +ATOM 1670 O OE1 . GLN A 1 102 ? -35.609 8.209 -5.439 1.00 31.37 ? 102 GLN A OE1 1 +ATOM 1671 N NE2 . GLN A 1 102 ? -33.824 7.481 -4.305 1.00 28.33 ? 102 GLN A NE2 1 +ATOM 1672 H H . GLN A 1 102 ? -32.253 11.455 -4.746 1.00 26.58 ? 102 GLN A H 1 +ATOM 1673 H HA . GLN A 1 102 ? -33.727 10.038 -6.565 1.00 26.06 ? 102 GLN A HA 1 +ATOM 1674 H HB2 . GLN A 1 102 ? -34.667 11.804 -4.542 1.00 26.49 ? 102 GLN A HB2 1 +ATOM 1675 H HB3 . GLN A 1 102 ? -35.606 10.882 -5.432 1.00 26.49 ? 102 GLN A HB3 1 +ATOM 1676 H HG2 . GLN A 1 102 ? -33.653 9.849 -3.598 1.00 27.23 ? 102 GLN A HG2 1 +ATOM 1677 H HG3 . GLN A 1 102 ? -35.204 9.890 -3.282 1.00 27.23 ? 102 GLN A HG3 1 +ATOM 1678 H HE21 . GLN A 1 102 ? -33.866 6.681 -4.678 1.00 28.76 ? 102 GLN A HE21 1 +ATOM 1679 H HE22 . GLN A 1 102 ? -33.191 7.659 -3.713 1.00 28.75 ? 102 GLN A HE22 1 +ATOM 1680 N N . LYS A 1 103 ? -32.833 12.894 -7.368 1.00 27.30 ? 103 LYS A N 1 +ATOM 1681 C CA . LYS A 1 103 ? -32.852 13.961 -8.419 1.00 27.42 ? 103 LYS A CA 1 +ATOM 1682 C C . LYS A 1 103 ? -33.943 14.987 -8.202 1.00 24.95 ? 103 LYS A C 1 +ATOM 1683 O O . LYS A 1 103 ? -34.464 15.554 -9.166 1.00 26.22 ? 103 LYS A O 1 +ATOM 1684 C CB . LYS A 1 103 ? -32.962 13.313 -9.813 1.00 29.97 ? 103 LYS A CB 1 +ATOM 1685 C CG . LYS A 1 103 ? -31.787 12.401 -10.089 1.00 32.89 ? 103 LYS A CG 1 +ATOM 1686 C CD . LYS A 1 103 ? -31.897 11.783 -11.481 1.00 37.88 ? 103 LYS A CD 1 +ATOM 1687 C CE . LYS A 1 103 ? -30.577 11.338 -12.058 1.00 45.72 ? 103 LYS A CE 1 +ATOM 1688 N NZ . LYS A 1 103 ? -29.869 10.385 -11.165 1.00 50.79 ? 103 LYS A NZ 1 +ATOM 1689 H H . LYS A 1 103 ? -32.082 12.915 -6.855 1.00 26.78 ? 103 LYS A H 1 +ATOM 1690 H HA . LYS A 1 103 ? -31.987 14.431 -8.374 1.00 27.37 ? 103 LYS A HA 1 +ATOM 1691 H HB2 . LYS A 1 103 ? -33.794 12.799 -9.868 1.00 29.98 ? 103 LYS A HB2 1 +ATOM 1692 H HB3 . LYS A 1 103 ? -32.989 14.018 -10.493 1.00 30.00 ? 103 LYS A HB3 1 +ATOM 1693 H HG2 . LYS A 1 103 ? -30.955 12.916 -10.024 1.00 33.28 ? 103 LYS A HG2 1 +ATOM 1694 H HG3 . LYS A 1 103 ? -31.763 11.688 -9.416 1.00 33.25 ? 103 LYS A HG3 1 +ATOM 1695 H HD2 . LYS A 1 103 ? -32.497 11.008 -11.438 1.00 38.29 ? 103 LYS A HD2 1 +ATOM 1696 H HD3 . LYS A 1 103 ? -32.299 12.439 -12.090 1.00 38.25 ? 103 LYS A HD3 1 +ATOM 1697 H HE2 . LYS A 1 103 ? -30.726 10.910 -12.922 1.00 44.82 ? 103 LYS A HE2 1 +ATOM 1698 H HE3 . LYS A 1 103 ? -30.006 12.117 -12.203 1.00 44.82 ? 103 LYS A HE3 1 +ATOM 1699 H HZ1 . LYS A 1 103 ? -29.585 10.814 -10.417 1.00 49.13 ? 103 LYS A HZ1 1 +ATOM 1700 H HZ2 . LYS A 1 103 ? -29.150 10.037 -11.596 1.00 49.16 ? 103 LYS A HZ2 1 +ATOM 1701 H HZ3 . LYS A 1 103 ? -30.430 9.711 -10.928 1.00 49.16 ? 103 LYS A HZ3 1 +ATOM 1702 N N . SER A 1 104 ? -34.301 15.237 -6.941 1.00 22.82 ? 104 SER A N 1 +ATOM 1703 C CA . SER A 1 104 ? -35.326 16.216 -6.594 1.00 23.82 ? 104 SER A CA 1 +ATOM 1704 C C . SER A 1 104 ? -34.832 17.628 -6.965 1.00 22.38 ? 104 SER A C 1 +ATOM 1705 O O . SER A 1 104 ? -33.649 17.852 -6.842 1.00 26.59 ? 104 SER A O 1 +ATOM 1706 C CB . SER A 1 104 ? -35.643 16.117 -5.101 1.00 25.38 ? 104 SER A CB 1 +ATOM 1707 O OG . SER A 1 104 ? -35.983 14.767 -4.730 1.00 27.91 ? 104 SER A OG 1 +ATOM 1708 H H . SER A 1 104 ? -33.933 14.829 -6.210 1.00 23.55 ? 104 SER A H 1 +ATOM 1709 H HA . SER A 1 104 ? -36.144 16.015 -7.112 1.00 23.63 ? 104 SER A HA 1 +ATOM 1710 H HB2 . SER A 1 104 ? -34.857 16.414 -4.579 1.00 25.57 ? 104 SER A HB2 1 +ATOM 1711 H HB3 . SER A 1 104 ? -36.399 16.718 -4.887 1.00 25.57 ? 104 SER A HB3 1 +ATOM 1712 H HG . SER A 1 104 ? -36.168 14.814 -3.883 1.00 26.69 ? 104 SER A HG 1 +ATOM 1713 N N . ARG A 1 105 ? -35.743 18.478 -7.370 1.00 24.09 ? 105 ARG A N 1 +ATOM 1714 C CA . ARG A 1 105 ? -35.503 19.911 -7.675 1.00 26.65 ? 105 ARG A CA 1 +ATOM 1715 C C . ARG A 1 105 ? -35.900 20.783 -6.473 1.00 29.39 ? 105 ARG A C 1 +ATOM 1716 O O . ARG A 1 105 ? -35.302 21.898 -6.335 1.00 27.70 ? 105 ARG A O 1 +ATOM 1717 C CB . ARG A 1 105 ? -36.326 20.309 -8.896 1.00 28.92 ? 105 ARG A CB 1 +ATOM 1718 C CG . ARG A 1 105 ? -36.328 21.806 -9.202 1.00 33.01 ? 105 ARG A CG 1 +ATOM 1719 C CD . ARG A 1 105 ? -35.017 22.123 -9.885 1.00 41.08 ? 105 ARG A CD 1 +ATOM 1720 N NE . ARG A 1 105 ? -34.660 23.518 -10.020 1.00 49.55 ? 105 ARG A NE 1 +ATOM 1721 C CZ . ARG A 1 105 ? -35.385 24.452 -10.563 1.00 53.11 ? 105 ARG A CZ 1 +ATOM 1722 N NH1 . ARG A 1 105 ? -36.592 24.159 -11.045 1.00 69.50 ? 105 ARG A NH1 1 +ATOM 1723 N NH2 . ARG A 1 105 ? -34.886 25.689 -10.630 1.00 46.87 ? 105 ARG A NH2 1 +ATOM 1724 H H . ARG A 1 105 ? -36.613 18.227 -7.494 1.00 24.27 ? 105 ARG A H 1 +ATOM 1725 H HA . ARG A 1 105 ? -34.543 20.042 -7.870 1.00 27.07 ? 105 ARG A HA 1 +ATOM 1726 H HB2 . ARG A 1 105 ? -35.976 19.823 -9.683 1.00 29.30 ? 105 ARG A HB2 1 +ATOM 1727 H HB3 . ARG A 1 105 ? -37.261 20.019 -8.753 1.00 29.26 ? 105 ARG A HB3 1 +ATOM 1728 H HG2 . ARG A 1 105 ? -37.087 22.025 -9.796 1.00 33.83 ? 105 ARG A HG2 1 +ATOM 1729 H HG3 . ARG A 1 105 ? -36.412 22.332 -8.369 1.00 33.69 ? 105 ARG A HG3 1 +ATOM 1730 H HD2 . ARG A 1 105 ? -34.292 21.671 -9.387 1.00 40.66 ? 105 ARG A HD2 1 +ATOM 1731 H HD3 . ARG A 1 105 ? -35.038 21.722 -10.789 1.00 40.72 ? 105 ARG A HD3 1 +ATOM 1732 H HE . ARG A 1 105 ? -33.848 23.759 -9.718 1.00 48.62 ? 105 ARG A HE 1 +ATOM 1733 H HH11 . ARG A 1 105 ? -36.911 23.320 -11.010 1.00 62.13 ? 105 ARG A HH11 1 +ATOM 1734 H HH12 . ARG A 1 105 ? -37.089 24.809 -11.418 1.00 62.38 ? 105 ARG A HH12 1 +ATOM 1735 H HH21 . ARG A 1 105 ? -34.072 25.865 -10.292 1.00 49.15 ? 105 ARG A HH21 1 +ATOM 1736 H HH22 . ARG A 1 105 ? -35.378 26.349 -10.991 1.00 49.15 ? 105 ARG A HH22 1 +ATOM 1737 N N . GLY A 1 106 ? -36.867 20.348 -5.663 1.00 25.71 ? 106 GLY A N 1 +ATOM 1738 C CA . GLY A 1 106 ? -37.508 21.174 -4.631 1.00 26.70 ? 106 GLY A CA 1 +ATOM 1739 C C . GLY A 1 106 ? -37.597 20.435 -3.318 1.00 25.81 ? 106 GLY A C 1 +ATOM 1740 O O . GLY A 1 106 ? -37.766 19.201 -3.364 1.00 21.56 ? 106 GLY A O 1 +ATOM 1741 H H . GLY A 1 106 ? -37.193 19.500 -5.707 1.00 26.75 ? 106 GLY A H 1 +ATOM 1742 H HA2 . GLY A 1 106 ? -36.987 22.004 -4.509 1.00 26.23 ? 106 GLY A HA2 1 +ATOM 1743 H HA3 . GLY A 1 106 ? -38.418 21.421 -4.932 1.00 26.25 ? 106 GLY A HA3 1 +ATOM 1744 N N . VAL A 1 107 ? -37.492 21.190 -2.221 1.00 20.25 ? 107 VAL A N 1 +ATOM 1745 C CA . VAL A 1 107 ? -37.802 20.744 -0.818 1.00 21.09 ? 107 VAL A CA 1 +ATOM 1746 C C . VAL A 1 107 ? -38.881 21.672 -0.332 1.00 23.44 ? 107 VAL A C 1 +ATOM 1747 O O . VAL A 1 107 ? -38.669 22.943 -0.399 1.00 24.09 ? 107 VAL A O 1 +ATOM 1748 C CB . VAL A 1 107 ? -36.556 20.766 0.075 1.00 21.61 ? 107 VAL A CB 1 +ATOM 1749 C CG1 . VAL A 1 107 ? -36.893 20.496 1.546 1.00 22.79 ? 107 VAL A CG1 1 +ATOM 1750 C CG2 . VAL A 1 107 ? -35.486 19.788 -0.411 1.00 23.70 ? 107 VAL A CG2 1 +ATOM 1751 H H . VAL A 1 107 ? -37.211 22.056 -2.259 1.00 21.68 ? 107 VAL A H 1 +ATOM 1752 H HA . VAL A 1 107 ? -38.151 19.838 -0.849 1.00 21.46 ? 107 VAL A HA 1 +ATOM 1753 H HB . VAL A 1 107 ? -36.174 21.676 0.019 1.00 22.12 ? 107 VAL A HB 1 +ATOM 1754 H HG11 . VAL A 1 107 ? -37.465 21.205 1.888 1.00 22.42 ? 107 VAL A HG11 1 +ATOM 1755 H HG12 . VAL A 1 107 ? -36.071 20.466 2.067 1.00 22.41 ? 107 VAL A HG12 1 +ATOM 1756 H HG13 . VAL A 1 107 ? -37.354 19.642 1.622 1.00 22.41 ? 107 VAL A HG13 1 +ATOM 1757 H HG21 . VAL A 1 107 ? -35.852 18.886 -0.422 1.00 23.03 ? 107 VAL A HG21 1 +ATOM 1758 H HG22 . VAL A 1 107 ? -34.721 19.819 0.188 1.00 23.03 ? 107 VAL A HG22 1 +ATOM 1759 H HG23 . VAL A 1 107 ? -35.204 20.034 -1.309 1.00 23.02 ? 107 VAL A HG23 1 +ATOM 1760 N N . VAL A 1 108 ? -39.973 21.119 0.184 1.00 20.09 ? 108 VAL A N 1 +ATOM 1761 C CA . VAL A 1 108 ? -41.127 21.836 0.778 1.00 20.31 ? 108 VAL A CA 1 +ATOM 1762 C C . VAL A 1 108 ? -41.124 21.604 2.303 1.00 23.71 ? 108 VAL A C 1 +ATOM 1763 O O . VAL A 1 108 ? -41.178 20.450 2.745 1.00 23.17 ? 108 VAL A O 1 +ATOM 1764 C CB . VAL A 1 108 ? -42.443 21.390 0.126 1.00 21.08 ? 108 VAL A CB 1 +ATOM 1765 C CG1 . VAL A 1 108 ? -43.684 22.000 0.765 1.00 23.34 ? 108 VAL A CG1 1 +ATOM 1766 C CG2 . VAL A 1 108 ? -42.409 21.690 -1.375 1.00 23.31 ? 108 VAL A CG2 1 +ATOM 1767 H H . VAL A 1 108 ? -40.084 20.215 0.205 1.00 20.89 ? 108 VAL A H 1 +ATOM 1768 H HA . VAL A 1 108 ? -41.012 22.787 0.611 1.00 21.04 ? 108 VAL A HA 1 +ATOM 1769 H HB . VAL A 1 108 ? -42.504 20.410 0.232 1.00 21.75 ? 108 VAL A HB 1 +ATOM 1770 H HG11 . VAL A 1 108 ? -43.765 21.690 1.685 1.00 22.62 ? 108 VAL A HG11 1 +ATOM 1771 H HG12 . VAL A 1 108 ? -44.474 21.730 0.264 1.00 22.62 ? 108 VAL A HG12 1 +ATOM 1772 H HG13 . VAL A 1 108 ? -43.610 22.970 0.756 1.00 22.62 ? 108 VAL A HG13 1 +ATOM 1773 H HG21 . VAL A 1 108 ? -42.236 22.637 -1.514 1.00 22.60 ? 108 VAL A HG21 1 +ATOM 1774 H HG22 . VAL A 1 108 ? -43.266 21.456 -1.773 1.00 22.60 ? 108 VAL A HG22 1 +ATOM 1775 H HG23 . VAL A 1 108 ? -41.705 21.167 -1.797 1.00 22.59 ? 108 VAL A HG23 1 +ATOM 1776 N N . MET A 1 109 ? -40.965 22.685 3.086 1.00 22.38 ? 109 MET A N 1 +ATOM 1777 C CA . MET A 1 109 ? -40.900 22.664 4.581 1.00 20.86 ? 109 MET A CA 1 +ATOM 1778 C C . MET A 1 109 ? -42.144 23.371 5.136 1.00 22.93 ? 109 MET A C 1 +ATOM 1779 O O . MET A 1 109 ? -42.385 24.536 4.740 1.00 22.09 ? 109 MET A O 1 +ATOM 1780 C CB . MET A 1 109 ? -39.596 23.301 5.081 1.00 19.92 ? 109 MET A CB 1 +ATOM 1781 C CG . MET A 1 109 ? -39.526 23.456 6.601 1.00 20.07 ? 109 MET A CG 1 +ATOM 1782 S SD . MET A 1 109 ? -37.849 23.915 7.051 1.00 24.21 ? 109 MET A SD 1 +ATOM 1783 C CE . MET A 1 109 ? -38.003 23.978 8.848 1.00 24.13 ? 109 MET A CE 1 +ATOM 1784 H H . MET A 1 109 ? -40.885 23.524 2.739 1.00 22.30 ? 109 MET A H 1 +ATOM 1785 H HA . MET A 1 109 ? -40.927 21.724 4.873 1.00 21.34 ? 109 MET A HA 1 +ATOM 1786 H HB2 . MET A 1 109 ? -38.844 22.751 4.783 1.00 20.18 ? 109 MET A HB2 1 +ATOM 1787 H HB3 . MET A 1 109 ? -39.500 24.183 4.668 1.00 20.17 ? 109 MET A HB3 1 +ATOM 1788 H HG2 . MET A 1 109 ? -40.148 24.154 6.898 1.00 20.94 ? 109 MET A HG2 1 +ATOM 1789 H HG3 . MET A 1 109 ? -39.767 22.612 7.037 1.00 20.95 ? 109 MET A HG3 1 +ATOM 1790 H HE1 . MET A 1 109 ? -37.136 24.147 9.238 1.00 24.15 ? 109 MET A HE1 1 +ATOM 1791 H HE2 . MET A 1 109 ? -38.609 24.685 9.094 1.00 24.15 ? 109 MET A HE2 1 +ATOM 1792 H HE3 . MET A 1 109 ? -38.342 23.133 9.171 1.00 24.15 ? 109 MET A HE3 1 +ATOM 1793 N N . LEU A 1 110 ? -42.964 22.690 5.972 1.00 20.67 ? 110 LEU A N 1 +ATOM 1794 C CA . LEU A 1 110 ? -44.248 23.243 6.433 1.00 22.10 ? 110 LEU A CA 1 +ATOM 1795 C C . LEU A 1 110 ? -44.210 23.577 7.944 1.00 23.07 ? 110 LEU A C 1 +ATOM 1796 O O . LEU A 1 110 ? -45.267 23.892 8.492 1.00 25.66 ? 110 LEU A O 1 +ATOM 1797 C CB . LEU A 1 110 ? -45.368 22.281 6.068 1.00 23.12 ? 110 LEU A CB 1 +ATOM 1798 C CG . LEU A 1 110 ? -45.432 21.964 4.559 1.00 25.57 ? 110 LEU A CG 1 +ATOM 1799 C CD1 . LEU A 1 110 ? -46.388 20.826 4.232 1.00 26.84 ? 110 LEU A CD1 1 +ATOM 1800 C CD2 . LEU A 1 110 ? -45.886 23.182 3.812 1.00 29.13 ? 110 LEU A CD2 1 +ATOM 1801 H H . LEU A 1 110 ? -42.772 21.860 6.295 1.00 21.52 ? 110 LEU A H 1 +ATOM 1802 H HA . LEU A 1 110 ? -44.397 24.087 5.952 1.00 22.21 ? 110 LEU A HA 1 +ATOM 1803 H HB2 . LEU A 1 110 ? -45.240 21.447 6.562 1.00 23.42 ? 110 LEU A HB2 1 +ATOM 1804 H HB3 . LEU A 1 110 ? -46.221 22.669 6.347 1.00 23.43 ? 110 LEU A HB3 1 +ATOM 1805 H HG . LEU A 1 110 ? -44.528 21.717 4.245 1.00 25.94 ? 110 LEU A HG 1 +ATOM 1806 H HD11 . LEU A 1 110 ? -46.093 20.016 4.683 1.00 26.43 ? 110 LEU A HD11 1 +ATOM 1807 H HD12 . LEU A 1 110 ? -46.398 20.676 3.271 1.00 26.44 ? 110 LEU A HD12 1 +ATOM 1808 H HD13 . LEU A 1 110 ? -47.284 21.057 4.533 1.00 26.44 ? 110 LEU A HD13 1 +ATOM 1809 H HD21 . LEU A 1 110 ? -46.727 23.499 4.186 1.00 27.96 ? 110 LEU A HD21 1 +ATOM 1810 H HD22 . LEU A 1 110 ? -46.014 22.958 2.873 1.00 27.96 ? 110 LEU A HD22 1 +ATOM 1811 H HD23 . LEU A 1 110 ? -45.214 23.881 3.887 1.00 27.94 ? 110 LEU A HD23 1 +ATOM 1812 N N . ASN A 1 111 ? -43.046 23.542 8.544 1.00 24.50 ? 111 ASN A N 1 +ATOM 1813 C CA . ASN A 1 111 ? -42.906 23.784 10.011 1.00 23.37 ? 111 ASN A CA 1 +ATOM 1814 C C . ASN A 1 111 ? -41.829 24.845 10.237 1.00 24.16 ? 111 ASN A C 1 +ATOM 1815 O O . ASN A 1 111 ? -41.018 25.089 9.335 1.00 24.26 ? 111 ASN A O 1 +ATOM 1816 C CB . ASN A 1 111 ? -42.624 22.490 10.799 1.00 26.76 ? 111 ASN A CB 1 +ATOM 1817 C CG . ASN A 1 111 ? -41.285 21.884 10.467 1.00 27.45 ? 111 ASN A CG 1 +ATOM 1818 O OD1 . ASN A 1 111 ? -41.064 21.378 9.352 1.00 27.04 ? 111 ASN A OD1 1 +ATOM 1819 N ND2 . ASN A 1 111 ? -40.299 22.083 11.316 1.00 29.97 ? 111 ASN A ND2 1 +ATOM 1820 H H . ASN A 1 111 ? -42.262 23.376 8.113 1.00 23.88 ? 111 ASN A H 1 +ATOM 1821 H HA . ASN A 1 111 ? -43.759 24.145 10.343 1.00 24.37 ? 111 ASN A HA 1 +ATOM 1822 H HB2 . ASN A 1 111 ? -42.659 22.689 11.757 1.00 26.09 ? 111 ASN A HB2 1 +ATOM 1823 H HB3 . ASN A 1 111 ? -43.327 21.839 10.599 1.00 26.08 ? 111 ASN A HB3 1 +ATOM 1824 H HD21 . ASN A 1 111 ? -39.486 21.793 11.125 1.00 29.16 ? 111 ASN A HD21 1 +ATOM 1825 H HD22 . ASN A 1 111 ? -40.447 22.505 12.078 1.00 29.14 ? 111 ASN A HD22 1 +ATOM 1826 N N . ARG A 1 112 ? -41.775 25.375 11.476 1.00 26.22 ? 112 ARG A N 1 +ATOM 1827 C CA . ARG A 1 112 ? -40.628 26.189 11.973 1.00 26.95 ? 112 ARG A CA 1 +ATOM 1828 C C . ARG A 1 112 ? -39.696 25.251 12.739 1.00 25.95 ? 112 ARG A C 1 +ATOM 1829 O O . ARG A 1 112 ? -40.144 24.221 13.290 1.00 24.46 ? 112 ARG A O 1 +ATOM 1830 C CB . ARG A 1 112 ? -41.124 27.397 12.798 1.00 27.98 ? 112 ARG A CB 1 +ATOM 1831 C CG . ARG A 1 112 ? -41.829 28.457 11.964 1.00 29.52 ? 112 ARG A CG 1 +ATOM 1832 C CD . ARG A 1 112 ? -42.584 29.516 12.773 1.00 33.11 ? 112 ARG A CD 1 +ATOM 1833 N NE . ARG A 1 112 ? -43.600 28.998 13.683 1.00 34.40 ? 112 ARG A NE 1 +ATOM 1834 C CZ . ARG A 1 112 ? -44.809 28.549 13.325 1.00 40.43 ? 112 ARG A CZ 1 +ATOM 1835 N NH1 . ARG A 1 112 ? -45.178 28.533 12.042 1.00 37.40 ? 112 ARG A NH1 1 +ATOM 1836 N NH2 . ARG A 1 112 ? -45.642 28.103 14.259 1.00 37.30 ? 112 ARG A NH2 1 +ATOM 1837 H H . ARG A 1 112 ? -42.447 25.269 12.087 1.00 25.90 ? 112 ARG A H 1 +ATOM 1838 H HA . ARG A 1 112 ? -40.137 26.534 11.187 1.00 26.79 ? 112 ARG A HA 1 +ATOM 1839 H HB2 . ARG A 1 112 ? -41.746 27.069 13.493 1.00 28.09 ? 112 ARG A HB2 1 +ATOM 1840 H HB3 . ARG A 1 112 ? -40.349 27.809 13.252 1.00 28.09 ? 112 ARG A HB3 1 +ATOM 1841 H HG2 . ARG A 1 112 ? -41.160 28.913 11.397 1.00 29.98 ? 112 ARG A HG2 1 +ATOM 1842 H HG3 . ARG A 1 112 ? -42.471 28.008 11.360 1.00 29.96 ? 112 ARG A HG3 1 +ATOM 1843 H HD2 . ARG A 1 112 ? -41.925 30.028 13.303 1.00 32.53 ? 112 ARG A HD2 1 +ATOM 1844 H HD3 . ARG A 1 112 ? -43.012 30.149 12.146 1.00 32.55 ? 112 ARG A HD3 1 +ATOM 1845 H HE . ARG A 1 112 ? -43.401 28.987 14.560 1.00 35.56 ? 112 ARG A HE 1 +ATOM 1846 H HH11 . ARG A 1 112 ? -44.619 28.832 11.405 1.00 38.04 ? 112 ARG A HH11 1 +ATOM 1847 H HH12 . ARG A 1 112 ? -45.992 28.226 11.816 1.00 38.09 ? 112 ARG A HH12 1 +ATOM 1848 H HH21 . ARG A 1 112 ? -45.394 28.111 15.123 1.00 38.05 ? 112 ARG A HH21 1 +ATOM 1849 H HH22 . ARG A 1 112 ? -46.455 27.798 14.026 1.00 38.05 ? 112 ARG A HH22 1 +ATOM 1850 N N . VAL A 1 113 ? -38.402 25.589 12.775 1.00 22.95 ? 113 VAL A N 1 +ATOM 1851 C CA . VAL A 1 113 ? -37.370 24.818 13.505 1.00 22.69 ? 113 VAL A CA 1 +ATOM 1852 C C . VAL A 1 113 ? -37.771 24.709 14.989 1.00 23.75 ? 113 VAL A C 1 +ATOM 1853 O O . VAL A 1 113 ? -37.680 23.570 15.561 1.00 25.41 ? 113 VAL A O 1 +ATOM 1854 C CB . VAL A 1 113 ? -35.979 25.446 13.331 1.00 26.36 ? 113 VAL A CB 1 +ATOM 1855 C CG1 . VAL A 1 113 ? -34.991 24.922 14.340 1.00 27.00 ? 113 VAL A CG1 1 +ATOM 1856 C CG2 . VAL A 1 113 ? -35.459 25.239 11.883 1.00 27.31 ? 113 VAL A CG2 1 +ATOM 1857 H H . VAL A 1 113 ? -38.075 26.324 12.346 1.00 23.61 ? 113 VAL A H 1 +ATOM 1858 H HA . VAL A 1 113 ? -37.347 23.919 13.132 1.00 23.60 ? 113 VAL A HA 1 +ATOM 1859 H HB . VAL A 1 113 ? -36.073 26.419 13.480 1.00 25.90 ? 113 VAL A HB 1 +ATOM 1860 H HG11 . VAL A 1 113 ? -35.218 25.257 15.226 1.00 26.79 ? 113 VAL A HG11 1 +ATOM 1861 H HG12 . VAL A 1 113 ? -34.095 25.222 14.101 1.00 26.80 ? 113 VAL A HG12 1 +ATOM 1862 H HG13 . VAL A 1 113 ? -35.016 23.949 14.344 1.00 26.80 ? 113 VAL A HG13 1 +ATOM 1863 H HG21 . VAL A 1 113 ? -35.421 24.287 11.685 1.00 27.00 ? 113 VAL A HG21 1 +ATOM 1864 H HG22 . VAL A 1 113 ? -34.570 25.623 11.800 1.00 27.00 ? 113 VAL A HG22 1 +ATOM 1865 H HG23 . VAL A 1 113 ? -36.060 25.677 11.256 1.00 27.00 ? 113 VAL A HG23 1 +ATOM 1866 N N . MET A 1 114 ? -38.263 25.799 15.581 1.00 23.89 ? 114 MET A N 1 +ATOM 1867 C CA . MET A 1 114 ? -38.816 25.741 16.955 1.00 24.25 ? 114 MET A CA 1 +ATOM 1868 C C . MET A 1 114 ? -40.319 26.062 16.917 1.00 24.71 ? 114 MET A C 1 +ATOM 1869 O O . MET A 1 114 ? -40.748 27.073 16.305 1.00 26.16 ? 114 MET A O 1 +ATOM 1870 C CB . MET A 1 114 ? -38.075 26.666 17.942 1.00 29.63 ? 114 MET A CB 1 +ATOM 1871 C CG . MET A 1 114 ? -38.737 26.657 19.312 1.00 34.69 ? 114 MET A CG 1 +ATOM 1872 S SD . MET A 1 114 ? -37.639 27.382 20.643 1.00 35.80 ? 114 MET A SD 1 +ATOM 1873 C CE . MET A 1 114 ? -36.497 26.038 20.898 1.00 34.61 ? 114 MET A CE 1 +ATOM 1874 H H . MET A 1 114 ? -38.284 26.623 15.192 1.00 23.94 ? 114 MET A H 1 +ATOM 1875 H HA . MET A 1 114 ? -38.719 24.815 17.271 1.00 25.21 ? 114 MET A HA 1 +ATOM 1876 H HB2 . MET A 1 114 ? -37.147 26.369 18.026 1.00 29.34 ? 114 MET A HB2 1 +ATOM 1877 H HB3 . MET A 1 114 ? -38.073 27.578 17.588 1.00 29.33 ? 114 MET A HB3 1 +ATOM 1878 H HG2 . MET A 1 114 ? -39.569 27.173 19.273 1.00 33.65 ? 114 MET A HG2 1 +ATOM 1879 H HG3 . MET A 1 114 ? -38.963 25.734 19.555 1.00 33.65 ? 114 MET A HG3 1 +ATOM 1880 H HE1 . MET A 1 114 ? -35.860 26.283 21.581 1.00 34.97 ? 114 MET A HE1 1 +ATOM 1881 H HE2 . MET A 1 114 ? -36.983 25.252 21.178 1.00 34.97 ? 114 MET A HE2 1 +ATOM 1882 H HE3 . MET A 1 114 ? -36.031 25.853 20.075 1.00 34.98 ? 114 MET A HE3 1 +ATOM 1883 N N . GLU A 1 115 ? -41.148 25.222 17.547 1.00 24.56 ? 115 GLU A N 1 +ATOM 1884 C CA . GLU A 1 115 ? -42.603 25.513 17.713 1.00 25.47 ? 115 GLU A CA 1 +ATOM 1885 C C . GLU A 1 115 ? -42.985 25.040 19.134 1.00 24.92 ? 115 GLU A C 1 +ATOM 1886 O O . GLU A 1 115 ? -42.428 24.031 19.620 1.00 26.49 ? 115 GLU A O 1 +ATOM 1887 C CB . GLU A 1 115 ? -43.509 24.794 16.695 1.00 25.92 ? 115 GLU A CB 1 +ATOM 1888 C CG . GLU A 1 115 ? -43.265 25.188 15.253 1.00 27.45 ? 115 GLU A CG 1 +ATOM 1889 C CD . GLU A 1 115 ? -44.178 24.475 14.254 1.00 31.48 ? 115 GLU A CD 1 +ATOM 1890 O OE1 . GLU A 1 115 ? -45.062 23.673 14.699 1.00 31.81 ? 115 GLU A OE1 1 +ATOM 1891 O OE2 . GLU A 1 115 ? -44.004 24.711 13.042 1.00 29.58 ? 115 GLU A OE2 1 +ATOM 1892 H H . GLU A 1 115 ? -40.879 24.426 17.901 1.00 24.81 ? 115 GLU A H 1 +ATOM 1893 H HA . GLU A 1 115 ? -42.746 26.485 17.648 1.00 25.28 ? 115 GLU A HA 1 +ATOM 1894 H HB2 . GLU A 1 115 ? -43.372 23.828 16.785 1.00 26.17 ? 115 GLU A HB2 1 +ATOM 1895 H HB3 . GLU A 1 115 ? -44.443 24.986 16.921 1.00 26.17 ? 115 GLU A HB3 1 +ATOM 1896 H HG2 . GLU A 1 115 ? -43.396 26.156 15.160 1.00 27.97 ? 115 GLU A HG2 1 +ATOM 1897 H HG3 . GLU A 1 115 ? -42.333 24.990 15.020 1.00 27.97 ? 115 GLU A HG3 1 +ATOM 1898 N N . LYS A 1 116 ? -43.909 25.744 19.768 1.00 28.80 ? 116 LYS A N 1 +ATOM 1899 C CA . LYS A 1 116 ? -44.363 25.378 21.143 1.00 28.38 ? 116 LYS A CA 1 +ATOM 1900 C C . LYS A 1 116 ? -43.156 25.288 22.108 1.00 28.58 ? 116 LYS A C 1 +ATOM 1901 O O . LYS A 1 116 ? -43.148 24.390 22.974 1.00 29.00 ? 116 LYS A O 1 +ATOM 1902 C CB . LYS A 1 116 ? -45.111 24.040 21.154 1.00 30.04 ? 116 LYS A CB 1 +ATOM 1903 C CG . LYS A 1 116 ? -46.473 24.067 20.468 1.00 35.08 ? 116 LYS A CG 1 +ATOM 1904 C CD . LYS A 1 116 ? -47.154 22.691 20.555 1.00 40.20 ? 116 LYS A CD 1 +ATOM 1905 C CE . LYS A 1 116 ? -48.458 22.633 19.801 1.00 48.92 ? 116 LYS A CE 1 +ATOM 1906 N NZ . LYS A 1 116 ? -49.065 21.285 19.888 1.00 58.20 ? 116 LYS A NZ 1 +ATOM 1907 H H . LYS A 1 116 ? -44.311 26.480 19.415 1.00 27.76 ? 116 LYS A H 1 +ATOM 1908 H HA . LYS A 1 116 ? -44.971 26.083 21.464 1.00 28.81 ? 116 LYS A HA 1 +ATOM 1909 H HB2 . LYS A 1 116 ? -44.555 23.365 20.713 1.00 30.72 ? 116 LYS A HB2 1 +ATOM 1910 H HB3 . LYS A 1 116 ? -45.240 23.759 22.082 1.00 30.73 ? 116 LYS A HB3 1 +ATOM 1911 H HG2 . LYS A 1 116 ? -47.041 24.741 20.899 1.00 34.92 ? 116 LYS A HG2 1 +ATOM 1912 H HG3 . LYS A 1 116 ? -46.358 24.317 19.526 1.00 34.92 ? 116 LYS A HG3 1 +ATOM 1913 H HD2 . LYS A 1 116 ? -46.547 22.010 20.194 1.00 40.77 ? 116 LYS A HD2 1 +ATOM 1914 H HD3 . LYS A 1 116 ? -47.322 22.477 21.497 1.00 40.77 ? 116 LYS A HD3 1 +ATOM 1915 H HE2 . LYS A 1 116 ? -49.079 23.290 20.161 1.00 48.63 ? 116 LYS A HE2 1 +ATOM 1916 H HE3 . LYS A 1 116 ? -48.300 22.848 18.863 1.00 48.58 ? 116 LYS A HE3 1 +ATOM 1917 H HZ1 . LYS A 1 116 ? -48.465 20.660 19.621 1.00 55.12 ? 116 LYS A HZ1 1 +ATOM 1918 H HZ2 . LYS A 1 116 ? -49.796 21.242 19.352 1.00 55.15 ? 116 LYS A HZ2 1 +ATOM 1919 H HZ3 . LYS A 1 116 ? -49.313 21.114 20.743 1.00 55.15 ? 116 LYS A HZ3 1 +ATOM 1920 N N . GLY A 1 117 ? -42.107 26.079 21.894 1.00 31.35 ? 117 GLY A N 1 +ATOM 1921 C CA . GLY A 1 117 ? -40.896 26.053 22.760 1.00 26.61 ? 117 GLY A CA 1 +ATOM 1922 C C . GLY A 1 117 ? -40.001 24.827 22.657 1.00 30.20 ? 117 GLY A C 1 +ATOM 1923 O O . GLY A 1 117 ? -39.082 24.683 23.495 1.00 26.32 ? 117 GLY A O 1 +ATOM 1924 H H . GLY A 1 117 ? -42.078 26.688 21.218 1.00 29.50 ? 117 GLY A H 1 +ATOM 1925 H HA2 . GLY A 1 117 ? -40.353 26.854 22.552 1.00 28.49 ? 117 GLY A HA2 1 +ATOM 1926 H HA3 . GLY A 1 117 ? -41.191 26.145 23.701 1.00 28.49 ? 117 GLY A HA3 1 +ATOM 1927 N N . SER A 1 118 ? -40.142 23.964 21.633 1.00 27.35 ? 118 SER A N 1 +ATOM 1928 C CA . SER A 1 118 ? -39.353 22.714 21.497 1.00 26.38 ? 118 SER A CA 1 +ATOM 1929 C C . SER A 1 118 ? -38.810 22.619 20.074 1.00 27.43 ? 118 SER A C 1 +ATOM 1930 O O . SER A 1 118 ? -39.407 23.213 19.180 1.00 27.96 ? 118 SER A O 1 +ATOM 1931 C CB . SER A 1 118 ? -40.206 21.469 21.791 1.00 32.36 ? 118 SER A CB 1 +ATOM 1932 O OG . SER A 1 118 ? -40.682 21.502 23.141 1.00 42.33 ? 118 SER A OG 1 +ATOM 1933 H H . SER A 1 118 ? -40.743 24.077 20.953 1.00 27.77 ? 118 SER A H 1 +ATOM 1934 H HA . SER A 1 118 ? -38.593 22.743 22.128 1.00 27.82 ? 118 SER A HA 1 +ATOM 1935 H HB2 . SER A 1 118 ? -40.976 21.442 21.171 1.00 32.85 ? 118 SER A HB2 1 +ATOM 1936 H HB3 . SER A 1 118 ? -39.664 20.654 21.649 1.00 32.85 ? 118 SER A HB3 1 +ATOM 1937 H HG . SER A 1 118 ? -41.122 20.758 23.344 1.00 34.57 ? 118 SER A HG 1 +ATOM 1938 N N . LEU A 1 119 ? -37.775 21.841 19.875 1.00 27.51 ? 119 LEU A N 1 +ATOM 1939 C CA . LEU A 1 119 ? -37.172 21.741 18.530 1.00 26.86 ? 119 LEU A CA 1 +ATOM 1940 C C . LEU A 1 119 ? -37.989 20.726 17.704 1.00 28.90 ? 119 LEU A C 1 +ATOM 1941 O O . LEU A 1 119 ? -38.165 19.606 18.146 1.00 30.76 ? 119 LEU A O 1 +ATOM 1942 C CB . LEU A 1 119 ? -35.703 21.382 18.730 1.00 34.95 ? 119 LEU A CB 1 +ATOM 1943 C CG . LEU A 1 119 ? -34.860 22.516 19.341 1.00 40.20 ? 119 LEU A CG 1 +ATOM 1944 C CD1 . LEU A 1 119 ? -33.403 22.092 19.521 1.00 44.65 ? 119 LEU A CD1 1 +ATOM 1945 C CD2 . LEU A 1 119 ? -34.948 23.791 18.496 1.00 43.75 ? 119 LEU A CD2 1 +ATOM 1946 H H . LEU A 1 119 ? -37.386 21.334 20.525 1.00 27.37 ? 119 LEU A H 1 +ATOM 1947 H HA . LEU A 1 119 ? -37.237 22.619 18.094 1.00 28.82 ? 119 LEU A HA 1 +ATOM 1948 H HB2 . LEU A 1 119 ? -35.646 20.597 19.310 1.00 33.93 ? 119 LEU A HB2 1 +ATOM 1949 H HB3 . LEU A 1 119 ? -35.321 21.140 17.862 1.00 33.94 ? 119 LEU A HB3 1 +ATOM 1950 H HG . LEU A 1 119 ? -35.229 22.719 20.236 1.00 40.56 ? 119 LEU A HG 1 +ATOM 1951 H HD11 . LEU A 1 119 ? -33.359 21.320 20.110 1.00 43.23 ? 119 LEU A HD11 1 +ATOM 1952 H HD12 . LEU A 1 119 ? -32.897 22.826 19.910 1.00 43.23 ? 119 LEU A HD12 1 +ATOM 1953 H HD13 . LEU A 1 119 ? -33.024 21.861 18.655 1.00 43.23 ? 119 LEU A HD13 1 +ATOM 1954 H HD21 . LEU A 1 119 ? -34.742 23.581 17.568 1.00 42.60 ? 119 LEU A HD21 1 +ATOM 1955 H HD22 . LEU A 1 119 ? -34.309 24.446 18.829 1.00 42.60 ? 119 LEU A HD22 1 +ATOM 1956 H HD23 . LEU A 1 119 ? -35.846 24.160 18.553 1.00 42.52 ? 119 LEU A HD23 1 +ATOM 1957 N N . LYS A 1 120 ? -38.482 21.128 16.533 1.00 25.75 ? 120 LYS A N 1 +ATOM 1958 C CA . LYS A 1 120 ? -39.292 20.253 15.656 1.00 26.79 ? 120 LYS A CA 1 +ATOM 1959 C C . LYS A 1 120 ? -38.459 19.656 14.507 1.00 27.80 ? 120 LYS A C 1 +ATOM 1960 O O . LYS A 1 120 ? -38.995 18.688 13.818 1.00 27.99 ? 120 LYS A O 1 +ATOM 1961 C CB . LYS A 1 120 ? -40.447 21.080 15.118 1.00 28.08 ? 120 LYS A CB 1 +ATOM 1962 C CG . LYS A 1 120 ? -41.487 21.480 16.167 1.00 34.79 ? 120 LYS A CG 1 +ATOM 1963 C CD . LYS A 1 120 ? -42.017 20.308 16.968 1.00 37.72 ? 120 LYS A CD 1 +ATOM 1964 C CE . LYS A 1 120 ? -42.910 20.735 18.106 1.00 43.15 ? 120 LYS A CE 1 +ATOM 1965 N NZ . LYS A 1 120 ? -43.150 19.616 19.035 1.00 51.82 ? 120 LYS A NZ 1 +ATOM 1966 H H . LYS A 1 120 ? -38.349 21.967 16.203 1.00 26.72 ? 120 LYS A H 1 +ATOM 1967 H HA . LYS A 1 120 ? -39.650 19.514 16.195 1.00 27.08 ? 120 LYS A HA 1 +ATOM 1968 H HB2 . LYS A 1 120 ? -40.086 21.894 14.709 1.00 29.20 ? 120 LYS A HB2 1 +ATOM 1969 H HB3 . LYS A 1 120 ? -40.896 20.566 14.414 1.00 29.21 ? 120 LYS A HB3 1 +ATOM 1970 H HG2 . LYS A 1 120 ? -41.082 22.129 16.781 1.00 33.72 ? 120 LYS A HG2 1 +ATOM 1971 H HG3 . LYS A 1 120 ? -42.237 21.922 15.715 1.00 33.71 ? 120 LYS A HG3 1 +ATOM 1972 H HD2 . LYS A 1 120 ? -42.521 19.712 16.373 1.00 38.18 ? 120 LYS A HD2 1 +ATOM 1973 H HD3 . LYS A 1 120 ? -41.264 19.800 17.337 1.00 38.14 ? 120 LYS A HD3 1 +ATOM 1974 H HE2 . LYS A 1 120 ? -42.494 21.470 18.593 1.00 43.62 ? 120 LYS A HE2 1 +ATOM 1975 H HE3 . LYS A 1 120 ? -43.765 21.047 17.755 1.00 43.64 ? 120 LYS A HE3 1 +ATOM 1976 H HZ1 . LYS A 1 120 ? -43.549 18.930 18.595 1.00 48.96 ? 120 LYS A HZ1 1 +ATOM 1977 H HZ2 . LYS A 1 120 ? -43.687 19.887 19.713 1.00 48.96 ? 120 LYS A HZ2 1 +ATOM 1978 H HZ3 . LYS A 1 120 ? -42.361 19.327 19.379 1.00 48.93 ? 120 LYS A HZ3 1 +ATOM 1979 N N . CYS A 1 121 ? -37.301 20.242 14.206 1.00 23.52 ? 121 CYS A N 1 +ATOM 1980 C CA . CYS A 1 121 ? -36.320 19.689 13.235 1.00 27.75 ? 121 CYS A CA 1 +ATOM 1981 C C . CYS A 1 121 ? -34.992 20.455 13.320 1.00 26.88 ? 121 CYS A C 1 +ATOM 1982 O O . CYS A 1 121 ? -34.938 21.485 13.991 1.00 26.15 ? 121 CYS A O 1 +ATOM 1983 C CB . CYS A 1 121 ? -36.944 19.536 11.867 1.00 36.57 ? 121 CYS A CB 1 +ATOM 1984 S SG . CYS A 1 121 ? -36.694 20.868 10.684 1.00 38.10 ? 121 CYS A SG 1 +ATOM 1985 H H . CYS A 1 121 ? -37.029 21.039 14.563 1.00 25.44 ? 121 CYS A H 1 +ATOM 1986 H HA . CYS A 1 121 ? -36.127 18.771 13.547 1.00 28.20 ? 121 CYS A HA 1 +ATOM 1987 H HB2 . CYS A 1 121 ? -36.586 18.709 11.459 1.00 34.53 ? 121 CYS A HB2 1 +ATOM 1988 H HB3 . CYS A 1 121 ? -37.919 19.410 11.973 1.00 34.52 ? 121 CYS A HB3 1 +ATOM 1989 H HG . CYS A 1 121 ? -37.251 20.486 9.824 1.00 35.40 ? 121 CYS A HG 1 +ATOM 1990 N N . ALA A 1 122 ? -33.940 19.816 12.862 1.00 24.54 ? 122 ALA A N 1 +ATOM 1991 C CA . ALA A 1 122 ? -32.567 20.348 12.881 1.00 27.68 ? 122 ALA A CA 1 +ATOM 1992 C C . ALA A 1 122 ? -32.501 21.574 11.958 1.00 26.77 ? 122 ALA A C 1 +ATOM 1993 O O . ALA A 1 122 ? -33.281 21.653 11.013 1.00 25.69 ? 122 ALA A O 1 +ATOM 1994 C CB . ALA A 1 122 ? -31.601 19.284 12.467 1.00 27.59 ? 122 ALA A CB 1 +ATOM 1995 H H . ALA A 1 122 ? -33.985 18.983 12.493 1.00 25.81 ? 122 ALA A H 1 +ATOM 1996 H HA . ALA A 1 122 ? -32.354 20.634 13.800 1.00 26.88 ? 122 ALA A HA 1 +ATOM 1997 H HB1 . ALA A 1 122 ? -30.697 19.640 12.488 1.00 27.61 ? 122 ALA A HB1 1 +ATOM 1998 H HB2 . ALA A 1 122 ? -31.666 18.531 13.077 1.00 27.61 ? 122 ALA A HB2 1 +ATOM 1999 H HB3 . ALA A 1 122 ? -31.810 18.988 11.565 1.00 27.61 ? 122 ALA A HB3 1 +ATOM 2000 N N . GLN A 1 123 ? -31.546 22.470 12.225 1.00 24.78 ? 123 GLN A N 1 +ATOM 2001 C CA . GLN A 1 123 ? -31.240 23.597 11.318 1.00 25.16 ? 123 GLN A CA 1 +ATOM 2002 C C . GLN A 1 123 ? -30.407 22.996 10.192 1.00 25.47 ? 123 GLN A C 1 +ATOM 2003 O O . GLN A 1 123 ? -29.180 22.955 10.342 1.00 27.58 ? 123 GLN A O 1 +ATOM 2004 C CB . GLN A 1 123 ? -30.510 24.735 12.073 1.00 28.10 ? 123 GLN A CB 1 +ATOM 2005 C CG . GLN A 1 123 ? -30.169 25.933 11.147 1.00 27.34 ? 123 GLN A CG 1 +ATOM 2006 C CD . GLN A 1 123 ? -31.412 26.571 10.575 1.00 26.84 ? 123 GLN A CD 1 +ATOM 2007 O OE1 . GLN A 1 123 ? -32.389 26.929 11.262 1.00 28.48 ? 123 GLN A OE1 1 +ATOM 2008 N NE2 . GLN A 1 123 ? -31.445 26.697 9.259 1.00 28.30 ? 123 GLN A NE2 1 +ATOM 2009 H H . GLN A 1 123 ? -31.030 22.439 12.976 1.00 25.34 ? 123 GLN A H 1 +ATOM 2010 H HA . GLN A 1 123 ? -32.084 23.942 10.946 1.00 25.68 ? 123 GLN A HA 1 +ATOM 2011 H HB2 . GLN A 1 123 ? -31.082 25.045 12.806 1.00 27.20 ? 123 GLN A HB2 1 +ATOM 2012 H HB3 . GLN A 1 123 ? -29.684 24.378 12.463 1.00 27.20 ? 123 GLN A HB3 1 +ATOM 2013 H HG2 . GLN A 1 123 ? -29.669 26.604 11.658 1.00 27.40 ? 123 GLN A HG2 1 +ATOM 2014 H HG3 . GLN A 1 123 ? -29.594 25.625 10.414 1.00 27.40 ? 123 GLN A HG3 1 +ATOM 2015 H HE21 . GLN A 1 123 ? -31.901 27.366 8.892 1.00 27.84 ? 123 GLN A HE21 1 +ATOM 2016 H HE22 . GLN A 1 123 ? -31.008 26.115 8.746 1.00 27.84 ? 123 GLN A HE22 1 +ATOM 2017 N N . TYR A 1 124 ? -31.019 22.512 9.089 1.00 22.99 ? 124 TYR A N 1 +ATOM 2018 C CA . TYR A 1 124 ? -30.361 21.596 8.136 1.00 23.11 ? 124 TYR A CA 1 +ATOM 2019 C C . TYR A 1 124 ? -29.874 22.334 6.877 1.00 25.03 ? 124 TYR A C 1 +ATOM 2020 O O . TYR A 1 124 ? -29.375 21.670 5.913 1.00 24.07 ? 124 TYR A O 1 +ATOM 2021 C CB . TYR A 1 124 ? -31.302 20.404 7.769 1.00 23.62 ? 124 TYR A CB 1 +ATOM 2022 C CG . TYR A 1 124 ? -32.570 20.735 7.021 1.00 23.19 ? 124 TYR A CG 1 +ATOM 2023 C CD1 . TYR A 1 124 ? -32.589 20.839 5.626 1.00 21.12 ? 124 TYR A CD1 1 +ATOM 2024 C CD2 . TYR A 1 124 ? -33.781 20.922 7.688 1.00 22.14 ? 124 TYR A CD2 1 +ATOM 2025 C CE1 . TYR A 1 124 ? -33.763 21.132 4.937 1.00 22.62 ? 124 TYR A CE1 1 +ATOM 2026 C CE2 . TYR A 1 124 ? -34.957 21.223 7.008 1.00 23.27 ? 124 TYR A CE2 1 +ATOM 2027 C CZ . TYR A 1 124 ? -34.960 21.274 5.612 1.00 20.94 ? 124 TYR A CZ 1 +ATOM 2028 O OH . TYR A 1 124 ? -36.117 21.580 4.937 1.00 21.13 ? 124 TYR A OH 1 +ATOM 2029 H H . TYR A 1 124 ? -31.873 22.719 8.852 1.00 23.57 ? 124 TYR A H 1 +ATOM 2030 H HA . TYR A 1 124 ? -29.562 21.217 8.584 1.00 23.55 ? 124 TYR A HA 1 +ATOM 2031 H HB2 . TYR A 1 124 ? -30.786 19.771 7.229 1.00 23.42 ? 124 TYR A HB2 1 +ATOM 2032 H HB3 . TYR A 1 124 ? -31.545 19.946 8.600 1.00 23.40 ? 124 TYR A HB3 1 +ATOM 2033 H HD1 . TYR A 1 124 ? -31.791 20.708 5.142 1.00 21.98 ? 124 TYR A HD1 1 +ATOM 2034 H HD2 . TYR A 1 124 ? -33.802 20.854 8.628 1.00 22.60 ? 124 TYR A HD2 1 +ATOM 2035 H HE1 . TYR A 1 124 ? -33.752 21.183 3.995 1.00 21.91 ? 124 TYR A HE1 1 +ATOM 2036 H HE2 . TYR A 1 124 ? -35.764 21.329 7.484 1.00 22.42 ? 124 TYR A HE2 1 +ATOM 2037 H HH . TYR A 1 124 ? -35.961 21.568 4.085 1.00 21.92 ? 124 TYR A HH 1 +ATOM 2038 N N . TRP A 1 125 ? -30.088 23.659 6.794 1.00 26.69 ? 125 TRP A N 1 +ATOM 2039 C CA . TRP A 1 125 ? -29.621 24.469 5.626 1.00 24.23 ? 125 TRP A CA 1 +ATOM 2040 C C . TRP A 1 125 ? -28.874 25.706 6.161 1.00 28.02 ? 125 TRP A C 1 +ATOM 2041 O O . TRP A 1 125 ? -29.108 26.124 7.293 1.00 25.03 ? 125 TRP A O 1 +ATOM 2042 C CB . TRP A 1 125 ? -30.780 24.888 4.721 1.00 25.41 ? 125 TRP A CB 1 +ATOM 2043 C CG . TRP A 1 125 ? -31.677 25.948 5.305 1.00 23.85 ? 125 TRP A CG 1 +ATOM 2044 C CD1 . TRP A 1 125 ? -31.541 27.314 5.174 1.00 26.47 ? 125 TRP A CD1 1 +ATOM 2045 C CD2 . TRP A 1 125 ? -32.791 25.763 6.210 1.00 23.45 ? 125 TRP A CD2 1 +ATOM 2046 N NE1 . TRP A 1 125 ? -32.509 27.977 5.873 1.00 25.92 ? 125 TRP A NE1 1 +ATOM 2047 C CE2 . TRP A 1 125 ? -33.282 27.056 6.555 1.00 24.59 ? 125 TRP A CE2 1 +ATOM 2048 C CE3 . TRP A 1 125 ? -33.377 24.643 6.816 1.00 25.10 ? 125 TRP A CE3 1 +ATOM 2049 C CZ2 . TRP A 1 125 ? -34.360 27.248 7.416 1.00 27.02 ? 125 TRP A CZ2 1 +ATOM 2050 C CZ3 . TRP A 1 125 ? -34.428 24.828 7.685 1.00 25.22 ? 125 TRP A CZ3 1 +ATOM 2051 C CH2 . TRP A 1 125 ? -34.917 26.110 7.991 1.00 27.06 ? 125 TRP A CH2 1 +ATOM 2052 H H . TRP A 1 125 ? -30.526 24.143 7.428 1.00 25.70 ? 125 TRP A H 1 +ATOM 2053 H HA . TRP A 1 125 ? -28.999 23.919 5.097 1.00 25.61 ? 125 TRP A HA 1 +ATOM 2054 H HB2 . TRP A 1 125 ? -30.409 25.215 3.877 1.00 24.76 ? 125 TRP A HB2 1 +ATOM 2055 H HB3 . TRP A 1 125 ? -31.316 24.093 4.522 1.00 24.76 ? 125 TRP A HB3 1 +ATOM 2056 H HD1 . TRP A 1 125 ? -30.926 27.736 4.597 1.00 25.69 ? 125 TRP A HD1 1 +ATOM 2057 H HE1 . TRP A 1 125 ? -32.617 28.842 5.888 1.00 25.74 ? 125 TRP A HE1 1 +ATOM 2058 H HE3 . TRP A 1 125 ? -33.057 23.776 6.627 1.00 24.85 ? 125 TRP A HE3 1 +ATOM 2059 H HZ2 . TRP A 1 125 ? -34.677 28.111 7.620 1.00 26.30 ? 125 TRP A HZ2 1 +ATOM 2060 H HZ3 . TRP A 1 125 ? -34.851 24.073 8.064 1.00 25.59 ? 125 TRP A HZ3 1 +ATOM 2061 H HH2 . TRP A 1 125 ? -35.660 26.198 8.562 1.00 26.44 ? 125 TRP A HH2 1 +ATOM 2062 N N . PRO A 1 126 ? -27.941 26.294 5.378 1.00 26.73 ? 126 PRO A N 1 +ATOM 2063 C CA . PRO A 1 126 ? -27.146 27.456 5.834 1.00 27.37 ? 126 PRO A CA 1 +ATOM 2064 C C . PRO A 1 126 ? -27.941 28.757 5.822 1.00 28.85 ? 126 PRO A C 1 +ATOM 2065 O O . PRO A 1 126 ? -28.819 28.971 4.963 1.00 29.79 ? 126 PRO A O 1 +ATOM 2066 C CB . PRO A 1 126 ? -25.970 27.545 4.855 1.00 29.07 ? 126 PRO A CB 1 +ATOM 2067 C CG . PRO A 1 126 ? -26.390 26.735 3.628 1.00 29.74 ? 126 PRO A CG 1 +ATOM 2068 C CD . PRO A 1 126 ? -27.500 25.810 4.065 1.00 27.94 ? 126 PRO A CD 1 +ATOM 2069 H HA . PRO A 1 126 ? -26.801 27.277 6.744 1.00 27.84 ? 126 PRO A HA 1 +ATOM 2070 H HB2 . PRO A 1 126 ? -25.791 28.478 4.607 1.00 28.82 ? 126 PRO A HB2 1 +ATOM 2071 H HB3 . PRO A 1 126 ? -25.157 27.168 5.254 1.00 28.82 ? 126 PRO A HB3 1 +ATOM 2072 H HG2 . PRO A 1 126 ? -26.706 27.331 2.918 1.00 29.14 ? 126 PRO A HG2 1 +ATOM 2073 H HG3 . PRO A 1 126 ? -25.633 26.219 3.283 1.00 29.15 ? 126 PRO A HG3 1 +ATOM 2074 H HD2 . PRO A 1 126 ? -28.237 25.832 3.427 1.00 28.05 ? 126 PRO A HD2 1 +ATOM 2075 H HD3 . PRO A 1 126 ? -27.175 24.894 4.131 1.00 28.05 ? 126 PRO A HD3 1 +ATOM 2076 N N . GLN A 1 127 ? -27.674 29.605 6.819 1.00 28.56 ? 127 GLN A N 1 +ATOM 2077 C CA . GLN A 1 127 ? -28.456 30.846 7.023 1.00 28.57 ? 127 GLN A CA 1 +ATOM 2078 C C . GLN A 1 127 ? -27.702 32.061 6.428 1.00 27.76 ? 127 GLN A C 1 +ATOM 2079 O O . GLN A 1 127 ? -28.349 33.106 6.218 1.00 31.14 ? 127 GLN A O 1 +ATOM 2080 C CB . GLN A 1 127 ? -28.741 30.978 8.529 1.00 33.96 ? 127 GLN A CB 1 +ATOM 2081 C CG . GLN A 1 127 ? -29.664 29.864 9.028 1.00 39.74 ? 127 GLN A CG 1 +ATOM 2082 C CD . GLN A 1 127 ? -30.135 30.069 10.443 1.00 44.17 ? 127 GLN A CD 1 +ATOM 2083 O OE1 . GLN A 1 127 ? -29.424 29.782 11.392 1.00 46.37 ? 127 GLN A OE1 1 +ATOM 2084 N NE2 . GLN A 1 127 ? -31.353 30.543 10.586 1.00 51.22 ? 127 GLN A NE2 1 +ATOM 2085 H H . GLN A 1 127 ? -27.009 29.470 7.428 1.00 28.65 ? 127 GLN A H 1 +ATOM 2086 H HA . GLN A 1 127 ? -29.315 30.752 6.551 1.00 29.38 ? 127 GLN A HA 1 +ATOM 2087 H HB2 . GLN A 1 127 ? -27.893 30.945 9.019 1.00 33.82 ? 127 GLN A HB2 1 +ATOM 2088 H HB3 . GLN A 1 127 ? -29.159 31.848 8.698 1.00 33.83 ? 127 GLN A HB3 1 +ATOM 2089 H HG2 . GLN A 1 127 ? -30.444 29.803 8.435 1.00 39.27 ? 127 GLN A HG2 1 +ATOM 2090 H HG3 . GLN A 1 127 ? -29.185 29.008 8.977 1.00 39.24 ? 127 GLN A HG3 1 +ATOM 2091 H HE21 . GLN A 1 127 ? -31.753 30.503 11.375 1.00 48.91 ? 127 GLN A HE21 1 +ATOM 2092 H HE22 . GLN A 1 127 ? -31.775 30.903 9.892 1.00 48.87 ? 127 GLN A HE22 1 +ATOM 2093 N N . LYS A 1 128 ? -26.429 31.913 6.132 1.00 26.93 ? 128 LYS A N 1 +ATOM 2094 C CA . LYS A 1 128 ? -25.607 32.981 5.527 1.00 31.94 ? 128 LYS A CA 1 +ATOM 2095 C C . LYS A 1 128 ? -24.822 32.455 4.346 1.00 26.69 ? 128 LYS A C 1 +ATOM 2096 O O . LYS A 1 128 ? -24.151 31.385 4.466 1.00 27.80 ? 128 LYS A O 1 +ATOM 2097 C CB . LYS A 1 128 ? -24.641 33.551 6.577 1.00 33.48 ? 128 LYS A CB 1 +ATOM 2098 C CG . LYS A 1 128 ? -25.306 34.431 7.634 1.00 41.15 ? 128 LYS A CG 1 +ATOM 2099 C CD . LYS A 1 128 ? -24.409 34.672 8.836 1.00 49.25 ? 128 LYS A CD 1 +ATOM 2100 C CE . LYS A 1 128 ? -24.883 35.780 9.750 1.00 62.45 ? 128 LYS A CE 1 +ATOM 2101 N NZ . LYS A 1 128 ? -24.127 37.024 9.464 1.00 86.45 ? 128 LYS A NZ 1 +ATOM 2102 H H . LYS A 1 128 ? -25.970 31.143 6.288 1.00 28.24 ? 128 LYS A H 1 +ATOM 2103 H HA . LYS A 1 128 ? -26.204 33.701 5.217 1.00 30.13 ? 128 LYS A HA 1 +ATOM 2104 H HB2 . LYS A 1 128 ? -24.193 32.805 7.027 1.00 34.76 ? 128 LYS A HB2 1 +ATOM 2105 H HB3 . LYS A 1 128 ? -23.956 34.080 6.117 1.00 34.75 ? 128 LYS A HB3 1 +ATOM 2106 H HG2 . LYS A 1 128 ? -25.542 35.293 7.230 1.00 40.89 ? 128 LYS A HG2 1 +ATOM 2107 H HG3 . LYS A 1 128 ? -26.136 34.000 7.932 1.00 40.87 ? 128 LYS A HG3 1 +ATOM 2108 H HD2 . LYS A 1 128 ? -24.352 33.840 9.358 1.00 49.96 ? 128 LYS A HD2 1 +ATOM 2109 H HD3 . LYS A 1 128 ? -23.504 34.887 8.517 1.00 50.02 ? 128 LYS A HD3 1 +ATOM 2110 H HE2 . LYS A 1 128 ? -25.836 35.944 9.611 1.00 63.73 ? 128 LYS A HE2 1 +ATOM 2111 H HE3 . LYS A 1 128 ? -24.748 35.525 10.683 1.00 63.77 ? 128 LYS A HE3 1 +ATOM 2112 H HZ1 . LYS A 1 128 ? -23.257 36.919 9.703 1.00 78.08 ? 128 LYS A HZ1 1 +ATOM 2113 H HZ2 . LYS A 1 128 ? -24.485 37.716 9.929 1.00 78.15 ? 128 LYS A HZ2 1 +ATOM 2114 H HZ3 . LYS A 1 128 ? -24.168 37.207 8.578 1.00 78.09 ? 128 LYS A HZ3 1 +ATOM 2115 N N . GLU A 1 129 ? -24.751 33.287 3.295 1.00 28.01 ? 129 GLU A N 1 +ATOM 2116 C CA . GLU A 1 129 ? -24.035 32.949 2.044 1.00 27.57 ? 129 GLU A CA 1 +ATOM 2117 C C . GLU A 1 129 ? -22.629 32.455 2.363 1.00 28.96 ? 129 GLU A C 1 +ATOM 2118 O O . GLU A 1 129 ? -22.150 31.431 1.777 1.00 27.27 ? 129 GLU A O 1 +ATOM 2119 C CB . GLU A 1 129 ? -24.017 34.175 1.107 1.00 28.56 ? 129 GLU A CB 1 +ATOM 2120 C CG . GLU A 1 129 ? -25.333 34.511 0.414 1.00 25.43 ? 129 GLU A CG 1 +ATOM 2121 C CD . GLU A 1 129 ? -26.263 35.437 1.159 1.00 28.17 ? 129 GLU A CD 1 +ATOM 2122 O OE1 . GLU A 1 129 ? -26.170 35.520 2.386 1.00 28.26 ? 129 GLU A OE1 1 +ATOM 2123 O OE2 . GLU A 1 129 ? -27.126 36.071 0.482 1.00 30.62 ? 129 GLU A OE2 1 +ATOM 2124 H H . GLU A 1 129 ? -25.135 34.112 3.293 1.00 27.61 ? 129 GLU A H 1 +ATOM 2125 H HA . GLU A 1 129 ? -24.526 32.221 1.598 1.00 28.10 ? 129 GLU A HA 1 +ATOM 2126 H HB2 . GLU A 1 129 ? -23.733 34.954 1.629 1.00 27.56 ? 129 GLU A HB2 1 +ATOM 2127 H HB3 . GLU A 1 129 ? -23.337 34.021 0.418 1.00 27.56 ? 129 GLU A HB3 1 +ATOM 2128 H HG2 . GLU A 1 129 ? -25.132 34.917 -0.456 1.00 26.77 ? 129 GLU A HG2 1 +ATOM 2129 H HG3 . GLU A 1 129 ? -25.815 33.675 0.239 1.00 26.78 ? 129 GLU A HG3 1 +ATOM 2130 N N . GLU A 1 130 ? -21.902 33.222 3.179 1.00 27.22 ? 130 GLU A N 1 +ATOM 2131 C CA . GLU A 1 130 ? -20.452 32.969 3.374 1.00 27.64 ? 130 GLU A CA 1 +ATOM 2132 C C . GLU A 1 130 ? -20.189 31.845 4.389 1.00 31.65 ? 130 GLU A C 1 +ATOM 2133 O O . GLU A 1 130 ? -18.999 31.545 4.621 1.00 30.14 ? 130 GLU A O 1 +ATOM 2134 C CB . GLU A 1 130 ? -19.732 34.273 3.787 1.00 30.61 ? 130 GLU A CB 1 +ATOM 2135 C CG . GLU A 1 130 ? -20.155 34.781 5.139 1.00 29.92 ? 130 GLU A CG 1 +ATOM 2136 C CD . GLU A 1 130 ? -21.406 35.613 5.249 1.00 31.58 ? 130 GLU A CD 1 +ATOM 2137 O OE1 . GLU A 1 130 ? -22.255 35.645 4.320 1.00 30.47 ? 130 GLU A OE1 1 +ATOM 2138 O OE2 . GLU A 1 130 ? -21.584 36.174 6.376 1.00 35.40 ? 130 GLU A OE2 1 +ATOM 2139 H H . GLU A 1 130 ? -22.243 33.922 3.645 1.00 27.74 ? 130 GLU A H 1 +ATOM 2140 H HA . GLU A 1 130 ? -20.082 32.682 2.507 1.00 28.84 ? 130 GLU A HA 1 +ATOM 2141 H HB2 . GLU A 1 130 ? -18.766 34.110 3.794 1.00 29.73 ? 130 GLU A HB2 1 +ATOM 2142 H HB3 . GLU A 1 130 ? -19.918 34.961 3.114 1.00 29.73 ? 130 GLU A HB3 1 +ATOM 2143 H HG2 . GLU A 1 130 ? -20.263 34.011 5.735 1.00 30.47 ? 130 GLU A HG2 1 +ATOM 2144 H HG3 . GLU A 1 130 ? -19.417 35.315 5.502 1.00 30.47 ? 130 GLU A HG3 1 +ATOM 2145 N N . LYS A 1 131 ? -21.208 31.220 4.978 1.00 30.32 ? 131 LYS A N 1 +ATOM 2146 C CA . LYS A 1 131 ? -21.002 30.082 5.925 1.00 32.28 ? 131 LYS A CA 1 +ATOM 2147 C C . LYS A 1 131 ? -21.684 28.798 5.391 1.00 29.30 ? 131 LYS A C 1 +ATOM 2148 O O . LYS A 1 131 ? -22.820 28.477 5.842 1.00 30.49 ? 131 LYS A O 1 +ATOM 2149 C CB . LYS A 1 131 ? -21.642 30.408 7.275 1.00 40.64 ? 131 LYS A CB 1 +ATOM 2150 C CG . LYS A 1 131 ? -21.078 31.624 8.010 1.00 53.04 ? 131 LYS A CG 1 +ATOM 2151 C CD . LYS A 1 131 ? -19.735 31.350 8.596 1.00 55.97 ? 131 LYS A CD 1 +ATOM 2152 C CE . LYS A 1 131 ? -19.512 32.009 9.934 1.00 53.94 ? 131 LYS A CE 1 +ATOM 2153 N NZ . LYS A 1 131 ? -18.184 31.619 10.459 1.00 54.83 ? 131 LYS A NZ 1 +ATOM 2154 H H . LYS A 1 131 ? -22.079 31.448 4.851 1.00 31.07 ? 131 LYS A H 1 +ATOM 2155 H HA . LYS A 1 131 ? -20.038 29.920 6.045 1.00 32.76 ? 131 LYS A HA 1 +ATOM 2156 H HB2 . LYS A 1 131 ? -22.596 30.562 7.128 1.00 40.93 ? 131 LYS A HB2 1 +ATOM 2157 H HB3 . LYS A 1 131 ? -21.554 29.624 7.857 1.00 40.96 ? 131 LYS A HB3 1 +ATOM 2158 H HG2 . LYS A 1 131 ? -21.010 32.375 7.382 1.00 50.38 ? 131 LYS A HG2 1 +ATOM 2159 H HG3 . LYS A 1 131 ? -21.698 31.881 8.725 1.00 50.44 ? 131 LYS A HG3 1 +ATOM 2160 H HD2 . LYS A 1 131 ? -19.623 30.381 8.700 1.00 54.70 ? 131 LYS A HD2 1 +ATOM 2161 H HD3 . LYS A 1 131 ? -19.047 31.665 7.971 1.00 54.76 ? 131 LYS A HD3 1 +ATOM 2162 H HE2 . LYS A 1 131 ? -19.550 32.980 9.838 1.00 54.58 ? 131 LYS A HE2 1 +ATOM 2163 H HE3 . LYS A 1 131 ? -20.205 31.733 10.563 1.00 54.60 ? 131 LYS A HE3 1 +ATOM 2164 H HZ1 . LYS A 1 131 ? -18.187 30.739 10.678 1.00 54.55 ? 131 LYS A HZ1 1 +ATOM 2165 H HZ2 . LYS A 1 131 ? -17.988 32.110 11.196 1.00 54.55 ? 131 LYS A HZ2 1 +ATOM 2166 H HZ3 . LYS A 1 131 ? -17.548 31.766 9.828 1.00 54.55 ? 131 LYS A HZ3 1 +ATOM 2167 N N . GLU A 1 132 ? -21.033 28.109 4.483 1.00 27.85 ? 132 GLU A N 1 +ATOM 2168 C CA . GLU A 1 132 ? -21.601 26.914 3.839 1.00 32.77 ? 132 GLU A CA 1 +ATOM 2169 C C . GLU A 1 132 ? -21.581 25.749 4.849 1.00 32.78 ? 132 GLU A C 1 +ATOM 2170 O O . GLU A 1 132 ? -20.911 25.860 5.910 1.00 31.27 ? 132 GLU A O 1 +ATOM 2171 C CB . GLU A 1 132 ? -20.881 26.587 2.547 1.00 28.08 ? 132 GLU A CB 1 +ATOM 2172 C CG . GLU A 1 132 ? -19.504 26.046 2.751 1.00 32.76 ? 132 GLU A CG 1 +ATOM 2173 C CD . GLU A 1 132 ? -18.378 27.065 2.925 1.00 40.75 ? 132 GLU A CD 1 +ATOM 2174 O OE1 . GLU A 1 132 ? -18.635 28.290 3.208 1.00 33.45 ? 132 GLU A OE1 1 +ATOM 2175 O OE2 . GLU A 1 132 ? -17.257 26.624 2.743 1.00 47.63 ? 132 GLU A OE2 1 +ATOM 2176 H H . GLU A 1 132 ? -20.201 28.336 4.196 1.00 29.31 ? 132 GLU A H 1 +ATOM 2177 H HA . GLU A 1 132 ? -22.542 27.110 3.622 1.00 30.84 ? 132 GLU A HA 1 +ATOM 2178 H HB2 . GLU A 1 132 ? -21.411 25.928 2.052 1.00 30.20 ? 132 GLU A HB2 1 +ATOM 2179 H HB3 . GLU A 1 132 ? -20.828 27.400 2.003 1.00 30.22 ? 132 GLU A HB3 1 +ATOM 2180 H HG2 . GLU A 1 132 ? -19.507 25.465 3.540 1.00 33.27 ? 132 GLU A HG2 1 +ATOM 2181 H HG3 . GLU A 1 132 ? -19.279 25.481 1.983 1.00 33.32 ? 132 GLU A HG3 1 +ATOM 2182 N N . MET A 1 133 ? -22.289 24.659 4.531 1.00 28.66 ? 133 MET A N 1 +ATOM 2183 C CA . MET A 1 133 ? -22.367 23.466 5.398 1.00 30.44 ? 133 MET A CA 1 +ATOM 2184 C C . MET A 1 133 ? -21.735 22.305 4.649 1.00 30.48 ? 133 MET A C 1 +ATOM 2185 O O . MET A 1 133 ? -21.980 22.139 3.441 1.00 33.09 ? 133 MET A O 1 +ATOM 2186 C CB . MET A 1 133 ? -23.817 23.095 5.734 1.00 31.70 ? 133 MET A CB 1 +ATOM 2187 C CG . MET A 1 133 ? -24.474 24.004 6.716 1.00 35.29 ? 133 MET A CG 1 +ATOM 2188 S SD . MET A 1 133 ? -26.204 23.597 7.057 1.00 35.61 ? 133 MET A SD 1 +ATOM 2189 C CE . MET A 1 133 ? -25.991 22.229 8.172 1.00 40.55 ? 133 MET A CE 1 +ATOM 2190 H H . MET A 1 133 ? -22.765 24.589 3.757 1.00 30.01 ? 133 MET A H 1 +ATOM 2191 H HA . MET A 1 133 ? -21.861 23.634 6.226 1.00 30.34 ? 133 MET A HA 1 +ATOM 2192 H HB2 . MET A 1 133 ? -24.338 23.096 4.906 1.00 32.20 ? 133 MET A HB2 1 +ATOM 2193 H HB3 . MET A 1 133 ? -23.831 22.184 6.090 1.00 32.21 ? 133 MET A HB3 1 +ATOM 2194 H HG2 . MET A 1 133 ? -23.974 23.975 7.559 1.00 34.48 ? 133 MET A HG2 1 +ATOM 2195 H HG3 . MET A 1 133 ? -24.430 24.923 6.376 1.00 34.48 ? 133 MET A HG3 1 +ATOM 2196 H HE1 . MET A 1 133 ? -26.855 21.878 8.420 1.00 38.94 ? 133 MET A HE1 1 +ATOM 2197 H HE2 . MET A 1 133 ? -25.476 21.539 7.737 1.00 38.90 ? 133 MET A HE2 1 +ATOM 2198 H HE3 . MET A 1 133 ? -25.525 22.527 8.963 1.00 38.94 ? 133 MET A HE3 1 +ATOM 2199 N N . ILE A 1 134 ? -20.928 21.533 5.343 1.00 29.83 ? 134 ILE A N 1 +ATOM 2200 C CA . ILE A 1 134 ? -20.359 20.280 4.796 1.00 33.57 ? 134 ILE A CA 1 +ATOM 2201 C C . ILE A 1 134 ? -20.886 19.106 5.645 1.00 34.39 ? 134 ILE A C 1 +ATOM 2202 O O . ILE A 1 134 ? -20.886 19.201 6.886 1.00 33.61 ? 134 ILE A O 1 +ATOM 2203 C CB . ILE A 1 134 ? -18.821 20.384 4.746 1.00 44.21 ? 134 ILE A CB 1 +ATOM 2204 C CG1 . ILE A 1 134 ? -18.422 21.478 3.742 1.00 48.79 ? 134 ILE A CG1 1 +ATOM 2205 C CG2 . ILE A 1 134 ? -18.193 19.032 4.408 1.00 39.25 ? 134 ILE A CG2 1 +ATOM 2206 C CD1 . ILE A 1 134 ? -16.961 21.791 3.719 1.00 58.40 ? 134 ILE A CD1 1 +ATOM 2207 H H . ILE A 1 134 ? -20.670 21.717 6.197 1.00 30.82 ? 134 ILE A H 1 +ATOM 2208 H HA . ILE A 1 134 ? -20.682 20.168 3.885 1.00 34.73 ? 134 ILE A HA 1 +ATOM 2209 H HB . ILE A 1 134 ? -18.503 20.660 5.641 1.00 41.78 ? 134 ILE A HB 1 +ATOM 2210 H HG12 . ILE A 1 134 ? -18.695 21.191 2.843 1.00 49.71 ? 134 ILE A HG12 1 +ATOM 2211 H HG13 . ILE A 1 134 ? -18.916 22.300 3.955 1.00 49.64 ? 134 ILE A HG13 1 +ATOM 2212 H HG21 . ILE A 1 134 ? -18.383 18.395 5.119 1.00 40.72 ? 134 ILE A HG21 1 +ATOM 2213 H HG22 . ILE A 1 134 ? -17.230 19.130 4.318 1.00 40.77 ? 134 ILE A HG22 1 +ATOM 2214 H HG23 . ILE A 1 134 ? -18.562 18.700 3.571 1.00 40.73 ? 134 ILE A HG23 1 +ATOM 2215 H HD11 . ILE A 1 134 ? -16.691 22.150 4.583 1.00 55.22 ? 134 ILE A HD11 1 +ATOM 2216 H HD12 . ILE A 1 134 ? -16.784 22.453 3.027 1.00 55.22 ? 134 ILE A HD12 1 +ATOM 2217 H HD13 . ILE A 1 134 ? -16.452 20.984 3.529 1.00 55.16 ? 134 ILE A HD13 1 +ATOM 2218 N N . PHE A 1 135 ? -21.385 18.067 4.984 1.00 33.10 ? 135 PHE A N 1 +ATOM 2219 C CA . PHE A 1 135 ? -21.911 16.814 5.599 1.00 31.10 ? 135 PHE A CA 1 +ATOM 2220 C C . PHE A 1 135 ? -20.858 15.741 5.316 1.00 34.64 ? 135 PHE A C 1 +ATOM 2221 O O . PHE A 1 135 ? -20.784 15.262 4.180 1.00 35.98 ? 135 PHE A O 1 +ATOM 2222 C CB . PHE A 1 135 ? -23.301 16.505 5.022 1.00 31.50 ? 135 PHE A CB 1 +ATOM 2223 C CG . PHE A 1 135 ? -24.282 17.637 5.176 1.00 31.88 ? 135 PHE A CG 1 +ATOM 2224 C CD1 . PHE A 1 135 ? -24.844 17.927 6.414 1.00 35.68 ? 135 PHE A CD1 1 +ATOM 2225 C CD2 . PHE A 1 135 ? -24.586 18.457 4.108 1.00 29.59 ? 135 PHE A CD2 1 +ATOM 2226 C CE1 . PHE A 1 135 ? -25.725 18.985 6.577 1.00 32.31 ? 135 PHE A CE1 1 +ATOM 2227 C CE2 . PHE A 1 135 ? -25.448 19.524 4.288 1.00 28.14 ? 135 PHE A CE2 1 +ATOM 2228 C CZ . PHE A 1 135 ? -26.005 19.789 5.500 1.00 28.53 ? 135 PHE A CZ 1 +ATOM 2229 H H . PHE A 1 135 ? -21.442 18.047 4.075 1.00 32.92 ? 135 PHE A H 1 +ATOM 2230 H HA . PHE A 1 135 ? -21.987 16.939 6.579 1.00 32.22 ? 135 PHE A HA 1 +ATOM 2231 H HB2 . PHE A 1 135 ? -23.204 16.293 4.070 1.00 31.50 ? 135 PHE A HB2 1 +ATOM 2232 H HB3 . PHE A 1 135 ? -23.656 15.711 5.473 1.00 31.50 ? 135 PHE A HB3 1 +ATOM 2233 H HD1 . PHE A 1 135 ? -24.633 17.382 7.155 1.00 33.59 ? 135 PHE A HD1 1 +ATOM 2234 H HD2 . PHE A 1 135 ? -24.201 18.294 3.261 1.00 29.89 ? 135 PHE A HD2 1 +ATOM 2235 H HE1 . PHE A 1 135 ? -26.091 19.174 7.423 1.00 31.99 ? 135 PHE A HE1 1 +ATOM 2236 H HE2 . PHE A 1 135 ? -25.665 20.071 3.549 1.00 28.82 ? 135 PHE A HE2 1 +ATOM 2237 H HZ . PHE A 1 135 ? -26.606 20.511 5.594 1.00 29.46 ? 135 PHE A HZ 1 +ATOM 2238 N N . GLU A 1 136 ? -19.977 15.468 6.282 1.00 37.76 ? 136 GLU A N 1 +ATOM 2239 C CA . GLU A 1 136 ? -18.765 14.635 6.034 1.00 41.05 ? 136 GLU A CA 1 +ATOM 2240 C C . GLU A 1 136 ? -19.177 13.169 5.865 1.00 39.60 ? 136 GLU A C 1 +ATOM 2241 O O . GLU A 1 136 ? -18.573 12.508 5.019 1.00 38.55 ? 136 GLU A O 1 +ATOM 2242 C CB . GLU A 1 136 ? -17.744 14.767 7.169 1.00 45.07 ? 136 GLU A CB 1 +ATOM 2243 C CG . GLU A 1 136 ? -17.237 16.199 7.341 1.00 58.69 ? 136 GLU A CG 1 +ATOM 2244 C CD . GLU A 1 136 ? -16.017 16.442 8.235 1.00 74.57 ? 136 GLU A CD 1 +ATOM 2245 O OE1 . GLU A 1 136 ? -15.753 15.629 9.177 1.00 75.23 ? 136 GLU A OE1 1 +ATOM 2246 O OE2 . GLU A 1 136 ? -15.329 17.469 7.995 1.00 74.21 ? 136 GLU A OE2 1 +ATOM 2247 H H . GLU A 1 136 ? -20.065 15.766 7.139 1.00 37.81 ? 136 GLU A H 1 +ATOM 2248 H HA . GLU A 1 136 ? -18.346 14.941 5.197 1.00 40.82 ? 136 GLU A HA 1 +ATOM 2249 H HB2 . GLU A 1 136 ? -18.161 14.471 8.006 1.00 46.93 ? 136 GLU A HB2 1 +ATOM 2250 H HB3 . GLU A 1 136 ? -16.984 14.177 6.982 1.00 46.93 ? 136 GLU A HB3 1 +ATOM 2251 H HG2 . GLU A 1 136 ? -17.026 16.555 6.451 1.00 58.36 ? 136 GLU A HG2 1 +ATOM 2252 H HG3 . GLU A 1 136 ? -17.974 16.742 7.694 1.00 58.29 ? 136 GLU A HG3 1 +ATOM 2253 N N . ASP A 1 137 ? -20.189 12.708 6.615 1.00 36.44 ? 137 ASP A N 1 +ATOM 2254 C CA . ASP A 1 137 ? -20.701 11.308 6.527 1.00 37.43 ? 137 ASP A CA 1 +ATOM 2255 C C . ASP A 1 137 ? -21.189 10.986 5.096 1.00 39.20 ? 137 ASP A C 1 +ATOM 2256 O O . ASP A 1 137 ? -20.953 9.854 4.675 1.00 43.84 ? 137 ASP A O 1 +ATOM 2257 C CB . ASP A 1 137 ? -21.748 11.019 7.618 1.00 40.79 ? 137 ASP A CB 1 +ATOM 2258 C CG . ASP A 1 137 ? -23.043 11.847 7.557 1.00 42.22 ? 137 ASP A CG 1 +ATOM 2259 O OD1 . ASP A 1 137 ? -23.035 13.016 7.014 1.00 38.91 ? 137 ASP A OD1 1 +ATOM 2260 O OD2 . ASP A 1 137 ? -24.062 11.338 8.049 1.00 37.96 ? 137 ASP A OD2 1 +ATOM 2261 H H . ASP A 1 137 ? -20.618 13.222 7.232 1.00 37.41 ? 137 ASP A H 1 +ATOM 2262 H HA . ASP A 1 137 ? -19.936 10.714 6.712 1.00 38.20 ? 137 ASP A HA 1 +ATOM 2263 H HB2 . ASP A 1 137 ? -21.996 10.074 7.566 1.00 40.30 ? 137 ASP A HB2 1 +ATOM 2264 H HB3 . ASP A 1 137 ? -21.335 11.174 8.492 1.00 40.30 ? 137 ASP A HB3 1 +ATOM 2265 N N . THR A 1 138 ? -21.778 11.913 4.327 1.00 36.64 ? 138 THR A N 1 +ATOM 2266 C CA . THR A 1 138 ? -22.307 11.643 2.955 1.00 35.14 ? 138 THR A CA 1 +ATOM 2267 C C . THR A 1 138 ? -21.525 12.373 1.833 1.00 36.15 ? 138 THR A C 1 +ATOM 2268 O O . THR A 1 138 ? -21.938 12.269 0.640 1.00 34.25 ? 138 THR A O 1 +ATOM 2269 C CB . THR A 1 138 ? -23.808 11.963 2.908 1.00 37.21 ? 138 THR A CB 1 +ATOM 2270 O OG1 . THR A 1 138 ? -24.030 13.322 3.329 1.00 32.97 ? 138 THR A OG1 1 +ATOM 2271 C CG2 . THR A 1 138 ? -24.582 10.980 3.770 1.00 34.04 ? 138 THR A CG2 1 +ATOM 2272 H H . THR A 1 138 ? -21.904 12.780 4.589 1.00 36.87 ? 138 THR A H 1 +ATOM 2273 H HA . THR A 1 138 ? -22.210 10.672 2.793 1.00 36.02 ? 138 THR A HA 1 +ATOM 2274 H HB . THR A 1 138 ? -24.113 11.868 1.972 1.00 35.37 ? 138 THR A HB 1 +ATOM 2275 H HG1 . THR A 1 138 ? -24.898 13.531 3.285 1.00 31.19 ? 138 THR A HG1 1 +ATOM 2276 H HG21 . THR A 1 138 ? -24.408 10.059 3.455 1.00 34.98 ? 138 THR A HG21 1 +ATOM 2277 H HG22 . THR A 1 138 ? -25.550 11.172 3.704 1.00 34.95 ? 138 THR A HG22 1 +ATOM 2278 H HG23 . THR A 1 138 ? -24.292 11.067 4.712 1.00 34.98 ? 138 THR A HG23 1 +ATOM 2279 N N . ASN A 1 139 ? -20.492 13.152 2.179 1.00 38.62 ? 139 ASN A N 1 +ATOM 2280 C CA . ASN A 1 139 ? -19.613 13.833 1.185 1.00 38.31 ? 139 ASN A CA 1 +ATOM 2281 C C . ASN A 1 139 ? -20.386 14.846 0.322 1.00 35.07 ? 139 ASN A C 1 +ATOM 2282 O O . ASN A 1 139 ? -20.229 14.836 -0.930 1.00 37.67 ? 139 ASN A O 1 +ATOM 2283 C CB . ASN A 1 139 ? -18.860 12.790 0.343 1.00 44.50 ? 139 ASN A CB 1 +ATOM 2284 C CG . ASN A 1 139 ? -17.462 13.231 -0.056 1.00 50.01 ? 139 ASN A CG 1 +ATOM 2285 O OD1 . ASN A 1 139 ? -16.995 12.973 -1.174 1.00 56.73 ? 139 ASN A OD1 1 +ATOM 2286 N ND2 . ASN A 1 139 ? -16.806 13.938 0.845 1.00 46.78 ? 139 ASN A ND2 1 +ATOM 2287 H H . ASN A 1 139 ? -20.262 13.316 3.044 1.00 37.95 ? 139 ASN A H 1 +ATOM 2288 H HA . ASN A 1 139 ? -18.938 14.336 1.695 1.00 38.88 ? 139 ASN A HA 1 +ATOM 2289 H HB2 . ASN A 1 139 ? -18.794 11.960 0.858 1.00 44.12 ? 139 ASN A HB2 1 +ATOM 2290 H HB3 . ASN A 1 139 ? -19.378 12.600 -0.466 1.00 44.11 ? 139 ASN A HB3 1 +ATOM 2291 H HD21 . ASN A 1 139 ? -16.373 14.677 0.600 1.00 47.74 ? 139 ASN A HD21 1 +ATOM 2292 H HD22 . ASN A 1 139 ? -16.790 13.669 1.691 1.00 47.69 ? 139 ASN A HD22 1 +ATOM 2293 N N . LEU A 1 140 ? -21.173 15.726 0.952 1.00 33.89 ? 140 LEU A N 1 +ATOM 2294 C CA . LEU A 1 140 ? -21.961 16.781 0.269 1.00 31.41 ? 140 LEU A CA 1 +ATOM 2295 C C . LEU A 1 140 ? -21.608 18.168 0.855 1.00 31.51 ? 140 LEU A C 1 +ATOM 2296 O O . LEU A 1 140 ? -21.378 18.286 2.106 1.00 31.86 ? 140 LEU A O 1 +ATOM 2297 C CB . LEU A 1 140 ? -23.457 16.478 0.397 1.00 31.15 ? 140 LEU A CB 1 +ATOM 2298 C CG . LEU A 1 140 ? -23.954 15.282 -0.424 1.00 34.61 ? 140 LEU A CG 1 +ATOM 2299 C CD1 . LEU A 1 140 ? -25.239 14.692 0.172 1.00 34.26 ? 140 LEU A CD1 1 +ATOM 2300 C CD2 . LEU A 1 140 ? -24.167 15.674 -1.877 1.00 37.48 ? 140 LEU A CD2 1 +ATOM 2301 H H . LEU A 1 140 ? -21.273 15.728 1.857 1.00 33.57 ? 140 LEU A H 1 +ATOM 2302 H HA . LEU A 1 140 ? -21.715 16.777 -0.683 1.00 31.87 ? 140 LEU A HA 1 +ATOM 2303 H HB2 . LEU A 1 140 ? -23.658 16.313 1.340 1.00 32.01 ? 140 LEU A HB2 1 +ATOM 2304 H HB3 . LEU A 1 140 ? -23.957 17.272 0.123 1.00 32.01 ? 140 LEU A HB3 1 +ATOM 2305 H HG . LEU A 1 140 ? -23.256 14.582 -0.397 1.00 34.37 ? 140 LEU A HG 1 +ATOM 2306 H HD11 . LEU A 1 140 ? -25.077 14.424 1.094 1.00 34.36 ? 140 LEU A HD11 1 +ATOM 2307 H HD12 . LEU A 1 140 ? -25.510 13.916 -0.347 1.00 34.34 ? 140 LEU A HD12 1 +ATOM 2308 H HD13 . LEU A 1 140 ? -25.945 15.360 0.149 1.00 34.36 ? 140 LEU A HD13 1 +ATOM 2309 H HD21 . LEU A 1 140 ? -24.859 16.356 -1.932 1.00 36.57 ? 140 LEU A HD21 1 +ATOM 2310 H HD22 . LEU A 1 140 ? -24.442 14.892 -2.388 1.00 36.57 ? 140 LEU A HD22 1 +ATOM 2311 H HD23 . LEU A 1 140 ? -23.338 16.025 -2.243 1.00 36.56 ? 140 LEU A HD23 1 +ATOM 2312 N N . LYS A 1 141 ? -21.691 19.200 0.017 1.00 31.77 ? 141 LYS A N 1 +ATOM 2313 C CA . LYS A 1 141 ? -21.578 20.613 0.431 1.00 29.78 ? 141 LYS A CA 1 +ATOM 2314 C C . LYS A 1 141 ? -22.837 21.347 0.003 1.00 27.45 ? 141 LYS A C 1 +ATOM 2315 O O . LYS A 1 141 ? -23.335 21.140 -1.128 1.00 30.45 ? 141 LYS A O 1 +ATOM 2316 C CB . LYS A 1 141 ? -20.309 21.252 -0.157 1.00 35.70 ? 141 LYS A CB 1 +ATOM 2317 C CG . LYS A 1 141 ? -20.129 22.711 0.221 1.00 38.61 ? 141 LYS A CG 1 +ATOM 2318 C CD . LYS A 1 141 ? -18.849 23.358 -0.317 1.00 45.60 ? 141 LYS A CD 1 +ATOM 2319 C CE . LYS A 1 141 ? -18.985 23.795 -1.755 1.00 47.28 ? 141 LYS A CE 1 +ATOM 2320 N NZ . LYS A 1 141 ? -17.905 24.732 -2.153 1.00 50.49 ? 141 LYS A NZ 1 +ATOM 2321 H H . LYS A 1 141 ? -21.825 19.092 -0.878 1.00 31.23 ? 141 LYS A H 1 +ATOM 2322 H HA . LYS A 1 141 ? -21.517 20.643 1.412 1.00 30.72 ? 141 LYS A HA 1 +ATOM 2323 H HB2 . LYS A 1 141 ? -19.530 20.746 0.153 1.00 34.84 ? 141 LYS A HB2 1 +ATOM 2324 H HB3 . LYS A 1 141 ? -20.346 21.182 -1.134 1.00 34.85 ? 141 LYS A HB3 1 +ATOM 2325 H HG2 . LYS A 1 141 ? -20.900 23.218 -0.112 1.00 39.41 ? 141 LYS A HG2 1 +ATOM 2326 H HG3 . LYS A 1 141 ? -20.129 22.781 1.199 1.00 39.42 ? 141 LYS A HG3 1 +ATOM 2327 H HD2 . LYS A 1 141 ? -18.629 24.141 0.234 1.00 44.19 ? 141 LYS A HD2 1 +ATOM 2328 H HD3 . LYS A 1 141 ? -18.107 22.718 -0.244 1.00 44.21 ? 141 LYS A HD3 1 +ATOM 2329 H HE2 . LYS A 1 141 ? -18.953 23.011 -2.335 1.00 47.58 ? 141 LYS A HE2 1 +ATOM 2330 H HE3 . LYS A 1 141 ? -19.847 24.233 -1.885 1.00 47.54 ? 141 LYS A HE3 1 +ATOM 2331 H HZ1 . LYS A 1 141 ? -17.971 25.499 -1.674 1.00 49.49 ? 141 LYS A HZ1 1 +ATOM 2332 H HZ2 . LYS A 1 141 ? -17.977 24.925 -3.037 1.00 49.49 ? 141 LYS A HZ2 1 +ATOM 2333 H HZ3 . LYS A 1 141 ? -17.096 24.353 -1.997 1.00 49.49 ? 141 LYS A HZ3 1 +ATOM 2334 N N . LEU A 1 142 ? -23.320 22.213 0.882 1.00 27.44 ? 142 LEU A N 1 +ATOM 2335 C CA . LEU A 1 142 ? -24.579 22.961 0.687 1.00 25.59 ? 142 LEU A CA 1 +ATOM 2336 C C . LEU A 1 142 ? -24.287 24.450 0.951 1.00 27.91 ? 142 LEU A C 1 +ATOM 2337 O O . LEU A 1 142 ? -23.810 24.768 2.051 1.00 27.86 ? 142 LEU A O 1 +ATOM 2338 C CB . LEU A 1 142 ? -25.608 22.417 1.684 1.00 25.62 ? 142 LEU A CB 1 +ATOM 2339 C CG . LEU A 1 142 ? -27.011 22.980 1.561 1.00 25.64 ? 142 LEU A CG 1 +ATOM 2340 C CD1 . LEU A 1 142 ? -27.655 22.696 0.215 1.00 27.60 ? 142 LEU A CD1 1 +ATOM 2341 C CD2 . LEU A 1 142 ? -27.909 22.460 2.679 1.00 28.96 ? 142 LEU A CD2 1 +ATOM 2342 H H . LEU A 1 142 ? -22.900 22.401 1.669 1.00 27.01 ? 142 LEU A H 1 +ATOM 2343 H HA . LEU A 1 142 ? -24.894 22.839 -0.235 1.00 26.40 ? 142 LEU A HA 1 +ATOM 2344 H HB2 . LEU A 1 142 ? -25.655 21.446 1.576 1.00 25.63 ? 142 LEU A HB2 1 +ATOM 2345 H HB3 . LEU A 1 142 ? -25.282 22.596 2.588 1.00 25.62 ? 142 LEU A HB3 1 +ATOM 2346 H HG . LEU A 1 142 ? -26.951 23.962 1.661 1.00 26.61 ? 142 LEU A HG 1 +ATOM 2347 H HD11 . LEU A 1 142 ? -27.158 23.150 -0.487 1.00 26.98 ? 142 LEU A HD11 1 +ATOM 2348 H HD12 . LEU A 1 142 ? -28.574 23.016 0.220 1.00 26.99 ? 142 LEU A HD12 1 +ATOM 2349 H HD13 . LEU A 1 142 ? -27.648 21.737 0.048 1.00 26.99 ? 142 LEU A HD13 1 +ATOM 2350 H HD21 . LEU A 1 142 ? -27.944 21.489 2.640 1.00 27.89 ? 142 LEU A HD21 1 +ATOM 2351 H HD22 . LEU A 1 142 ? -28.806 22.821 2.571 1.00 27.89 ? 142 LEU A HD22 1 +ATOM 2352 H HD23 . LEU A 1 142 ? -27.550 22.736 3.539 1.00 27.90 ? 142 LEU A HD23 1 +ATOM 2353 N N . THR A 1 143 ? -24.588 25.292 -0.019 1.00 28.66 ? 143 THR A N 1 +ATOM 2354 C CA . THR A 1 143 ? -24.399 26.778 0.041 1.00 26.25 ? 143 THR A CA 1 +ATOM 2355 C C . THR A 1 143 ? -25.700 27.510 -0.181 1.00 25.45 ? 143 THR A C 1 +ATOM 2356 O O . THR A 1 143 ? -26.443 27.212 -1.174 1.00 28.09 ? 143 THR A O 1 +ATOM 2357 C CB . THR A 1 143 ? -23.379 27.222 -1.008 1.00 27.93 ? 143 THR A CB 1 +ATOM 2358 O OG1 . THR A 1 143 ? -22.216 26.422 -0.907 1.00 27.69 ? 143 THR A OG1 1 +ATOM 2359 C CG2 . THR A 1 143 ? -23.000 28.693 -0.911 1.00 30.77 ? 143 THR A CG2 1 +ATOM 2360 H H . THR A 1 143 ? -24.946 25.022 -0.816 1.00 27.89 ? 143 THR A H 1 +ATOM 2361 H HA . THR A 1 143 ? -24.052 27.011 0.937 1.00 26.84 ? 143 THR A HA 1 +ATOM 2362 H HB . THR A 1 143 ? -23.782 27.068 -1.898 1.00 28.06 ? 143 THR A HB 1 +ATOM 2363 H HG1 . THR A 1 143 ? -21.689 26.659 -1.502 1.00 27.77 ? 143 THR A HG1 1 +ATOM 2364 H HG21 . THR A 1 143 ? -23.819 29.246 -0.964 1.00 29.84 ? 143 THR A HG21 1 +ATOM 2365 H HG22 . THR A 1 143 ? -22.397 28.929 -1.659 1.00 29.86 ? 143 THR A HG22 1 +ATOM 2366 H HG23 . THR A 1 143 ? -22.543 28.864 -0.051 1.00 29.86 ? 143 THR A HG23 1 +ATOM 2367 N N . LEU A 1 144 ? -25.950 28.538 0.628 1.00 24.45 ? 144 LEU A N 1 +ATOM 2368 C CA . LEU A 1 144 ? -27.067 29.466 0.406 1.00 25.12 ? 144 LEU A CA 1 +ATOM 2369 C C . LEU A 1 144 ? -26.691 30.433 -0.722 1.00 32.63 ? 144 LEU A C 1 +ATOM 2370 O O . LEU A 1 144 ? -25.655 31.142 -0.544 1.00 28.87 ? 144 LEU A O 1 +ATOM 2371 C CB . LEU A 1 144 ? -27.399 30.220 1.685 1.00 25.91 ? 144 LEU A CB 1 +ATOM 2372 C CG . LEU A 1 144 ? -28.520 31.269 1.559 1.00 26.27 ? 144 LEU A CG 1 +ATOM 2373 C CD1 . LEU A 1 144 ? -29.905 30.632 1.367 1.00 29.62 ? 144 LEU A CD1 1 +ATOM 2374 C CD2 . LEU A 1 144 ? -28.550 32.157 2.792 1.00 27.48 ? 144 LEU A CD2 1 +ATOM 2375 H H . LEU A 1 144 ? -25.446 28.725 1.364 1.00 24.85 ? 144 LEU A H 1 +ATOM 2376 H HA . LEU A 1 144 ? -27.853 28.943 0.125 1.00 26.45 ? 144 LEU A HA 1 +ATOM 2377 H HB2 . LEU A 1 144 ? -27.658 29.570 2.368 1.00 25.81 ? 144 LEU A HB2 1 +ATOM 2378 H HB3 . LEU A 1 144 ? -26.588 30.670 1.998 1.00 25.81 ? 144 LEU A HB3 1 +ATOM 2379 H HG . LEU A 1 144 ? -28.329 31.839 0.774 1.00 27.05 ? 144 LEU A HG 1 +ATOM 2380 H HD11 . LEU A 1 144 ? -29.912 30.111 0.545 1.00 28.54 ? 144 LEU A HD11 1 +ATOM 2381 H HD12 . LEU A 1 144 ? -30.580 31.331 1.313 1.00 28.54 ? 144 LEU A HD12 1 +ATOM 2382 H HD13 . LEU A 1 144 ? -30.102 30.050 2.121 1.00 28.54 ? 144 LEU A HD13 1 +ATOM 2383 H HD21 . LEU A 1 144 ? -28.696 31.610 3.583 1.00 27.10 ? 144 LEU A HD21 1 +ATOM 2384 H HD22 . LEU A 1 144 ? -29.271 32.805 2.708 1.00 27.10 ? 144 LEU A HD22 1 +ATOM 2385 H HD23 . LEU A 1 144 ? -27.701 32.626 2.875 1.00 27.10 ? 144 LEU A HD23 1 +ATOM 2386 N N . ILE A 1 145 ? -27.511 30.495 -1.776 1.00 27.88 ? 145 ILE A N 1 +ATOM 2387 C CA . ILE A 1 145 ? -27.269 31.356 -2.971 1.00 28.52 ? 145 ILE A CA 1 +ATOM 2388 C C . ILE A 1 145 ? -28.071 32.641 -2.839 1.00 28.04 ? 145 ILE A C 1 +ATOM 2389 O O . ILE A 1 145 ? -27.489 33.720 -3.141 1.00 31.74 ? 145 ILE A O 1 +ATOM 2390 C CB . ILE A 1 145 ? -27.548 30.609 -4.293 1.00 29.74 ? 145 ILE A CB 1 +ATOM 2391 C CG1 . ILE A 1 145 ? -26.653 29.386 -4.433 1.00 33.51 ? 145 ILE A CG1 1 +ATOM 2392 C CG2 . ILE A 1 145 ? -27.409 31.508 -5.510 1.00 34.57 ? 145 ILE A CG2 1 +ATOM 2393 C CD1 . ILE A 1 145 ? -25.156 29.656 -4.360 1.00 39.65 ? 145 ILE A CD1 1 +ATOM 2394 H H . ILE A 1 145 ? -28.277 30.005 -1.832 1.00 29.08 ? 145 ILE A H 1 +ATOM 2395 H HA . ILE A 1 145 ? -26.328 31.601 -2.969 1.00 28.58 ? 145 ILE A HA 1 +ATOM 2396 H HB . ILE A 1 145 ? -28.483 30.290 -4.263 1.00 31.05 ? 145 ILE A HB 1 +ATOM 2397 H HG12 . ILE A 1 145 ? -26.887 28.749 -3.725 1.00 33.89 ? 145 ILE A HG12 1 +ATOM 2398 H HG13 . ILE A 1 145 ? -26.848 28.956 -5.293 1.00 33.89 ? 145 ILE A HG13 1 +ATOM 2399 H HG21 . ILE A 1 145 ? -28.111 32.183 -5.502 1.00 32.99 ? 145 ILE A HG21 1 +ATOM 2400 H HG22 . ILE A 1 145 ? -27.487 30.974 -6.321 1.00 33.00 ? 145 ILE A HG22 1 +ATOM 2401 H HG23 . ILE A 1 145 ? -26.540 31.946 -5.495 1.00 33.02 ? 145 ILE A HG23 1 +ATOM 2402 H HD11 . ILE A 1 145 ? -24.913 30.335 -5.013 1.00 37.62 ? 145 ILE A HD11 1 +ATOM 2403 H HD12 . ILE A 1 145 ? -24.669 28.835 -4.553 1.00 37.63 ? 145 ILE A HD12 1 +ATOM 2404 H HD13 . ILE A 1 145 ? -24.921 29.966 -3.468 1.00 37.59 ? 145 ILE A HD13 1 +ATOM 2405 N N . SER A 1 146 ? -29.326 32.577 -2.455 1.00 27.22 ? 146 SER A N 1 +ATOM 2406 C CA . SER A 1 146 ? -30.226 33.737 -2.326 1.00 29.89 ? 146 SER A CA 1 +ATOM 2407 C C . SER A 1 146 ? -31.402 33.327 -1.467 1.00 33.60 ? 146 SER A C 1 +ATOM 2408 O O . SER A 1 146 ? -31.653 32.096 -1.318 1.00 29.00 ? 146 SER A O 1 +ATOM 2409 C CB . SER A 1 146 ? -30.689 34.260 -3.689 1.00 32.80 ? 146 SER A CB 1 +ATOM 2410 O OG . SER A 1 146 ? -31.624 33.379 -4.287 1.00 40.07 ? 146 SER A OG 1 +ATOM 2411 H H . SER A 1 146 ? -29.744 31.790 -2.250 1.00 28.04 ? 146 SER A H 1 +ATOM 2412 H HA . SER A 1 146 ? -29.736 34.458 -1.859 1.00 30.56 ? 146 SER A HA 1 +ATOM 2413 H HB2 . SER A 1 146 ? -31.104 35.150 -3.573 1.00 33.64 ? 146 SER A HB2 1 +ATOM 2414 H HB3 . SER A 1 146 ? -29.907 34.362 -4.285 1.00 33.63 ? 146 SER A HB3 1 +ATOM 2415 H HG . SER A 1 146 ? -31.945 33.635 -4.977 1.00 37.88 ? 146 SER A HG 1 +ATOM 2416 N N . GLU A 1 147 ? -32.107 34.325 -0.951 1.00 30.31 ? 147 GLU A N 1 +ATOM 2417 C CA . GLU A 1 147 ? -33.240 34.163 -0.013 1.00 37.95 ? 147 GLU A CA 1 +ATOM 2418 C C . GLU A 1 147 ? -34.253 35.251 -0.356 1.00 40.43 ? 147 GLU A C 1 +ATOM 2419 O O . GLU A 1 147 ? -33.835 36.429 -0.421 1.00 39.79 ? 147 GLU A O 1 +ATOM 2420 C CB . GLU A 1 147 ? -32.704 34.268 1.421 1.00 39.76 ? 147 GLU A CB 1 +ATOM 2421 C CG . GLU A 1 147 ? -33.732 33.996 2.479 1.00 45.55 ? 147 GLU A CG 1 +ATOM 2422 C CD . GLU A 1 147 ? -33.172 33.708 3.856 1.00 46.01 ? 147 GLU A CD 1 +ATOM 2423 O OE1 . GLU A 1 147 ? -32.297 34.448 4.305 1.00 46.25 ? 147 GLU A OE1 1 +ATOM 2424 O OE2 . GLU A 1 147 ? -33.663 32.796 4.497 1.00 50.28 ? 147 GLU A OE2 1 +ATOM 2425 H H . GLU A 1 147 ? -31.923 35.196 -1.147 1.00 32.75 ? 147 GLU A H 1 +ATOM 2426 H HA . GLU A 1 147 ? -33.650 33.278 -0.149 1.00 37.10 ? 147 GLU A HA 1 +ATOM 2427 H HB2 . GLU A 1 147 ? -31.965 33.632 1.525 1.00 40.61 ? 147 GLU A HB2 1 +ATOM 2428 H HB3 . GLU A 1 147 ? -32.345 35.171 1.553 1.00 40.61 ? 147 GLU A HB3 1 +ATOM 2429 H HG2 . GLU A 1 147 ? -34.332 34.770 2.545 1.00 44.20 ? 147 GLU A HG2 1 +ATOM 2430 H HG3 . GLU A 1 147 ? -34.276 33.227 2.201 1.00 44.17 ? 147 GLU A HG3 1 +ATOM 2431 N N . ASP A 1 148 ? -35.529 34.901 -0.524 1.00 37.62 ? 148 ASP A N 1 +ATOM 2432 C CA . ASP A 1 148 ? -36.652 35.853 -0.760 1.00 38.20 ? 148 ASP A CA 1 +ATOM 2433 C C . ASP A 1 148 ? -37.692 35.662 0.344 1.00 36.54 ? 148 ASP A C 1 +ATOM 2434 O O . ASP A 1 148 ? -38.467 34.645 0.300 1.00 32.71 ? 148 ASP A O 1 +ATOM 2435 C CB . ASP A 1 148 ? -37.202 35.637 -2.167 1.00 41.98 ? 148 ASP A CB 1 +ATOM 2436 C CG . ASP A 1 148 ? -38.143 36.699 -2.695 1.00 50.13 ? 148 ASP A CG 1 +ATOM 2437 O OD1 . ASP A 1 148 ? -38.638 37.497 -1.889 1.00 57.16 ? 148 ASP A OD1 1 +ATOM 2438 O OD2 . ASP A 1 148 ? -38.426 36.669 -3.914 1.00 60.55 ? 148 ASP A OD2 1 +ATOM 2439 H H . ASP A 1 148 ? -35.798 34.030 -0.503 1.00 38.39 ? 148 ASP A H 1 +ATOM 2440 H HA . ASP A 1 148 ? -36.300 36.772 -0.705 1.00 38.47 ? 148 ASP A HA 1 +ATOM 2441 H HB2 . ASP A 1 148 ? -36.446 35.574 -2.787 1.00 42.81 ? 148 ASP A HB2 1 +ATOM 2442 H HB3 . ASP A 1 148 ? -37.677 34.780 -2.187 1.00 42.79 ? 148 ASP A HB3 1 +ATOM 2443 N N . ILE A 1 149 ? -37.723 36.578 1.325 1.00 34.32 ? 149 ILE A N 1 +ATOM 2444 C CA . ILE A 1 149 ? -38.631 36.499 2.513 1.00 33.80 ? 149 ILE A CA 1 +ATOM 2445 C C . ILE A 1 149 ? -39.918 37.268 2.239 1.00 40.61 ? 149 ILE A C 1 +ATOM 2446 O O . ILE A 1 149 ? -39.841 38.502 2.075 1.00 37.15 ? 149 ILE A O 1 +ATOM 2447 C CB . ILE A 1 149 ? -37.942 37.031 3.799 1.00 36.23 ? 149 ILE A CB 1 +ATOM 2448 C CG1 . ILE A 1 149 ? -36.653 36.270 4.134 1.00 34.68 ? 149 ILE A CG1 1 +ATOM 2449 C CG2 . ILE A 1 149 ? -38.926 37.055 4.953 1.00 38.19 ? 149 ILE A CG2 1 +ATOM 2450 C CD1 . ILE A 1 149 ? -35.813 36.848 5.296 1.00 36.57 ? 149 ILE A CD1 1 +ATOM 2451 H H . ILE A 1 149 ? -37.185 37.313 1.328 1.00 34.71 ? 149 ILE A H 1 +ATOM 2452 H HA . ILE A 1 149 ? -38.858 35.564 2.660 1.00 35.57 ? 149 ILE A HA 1 +ATOM 2453 H HB . ILE A 1 149 ? -37.683 37.969 3.619 1.00 35.82 ? 149 ILE A HB 1 +ATOM 2454 H HG12 . ILE A 1 149 ? -36.890 35.343 4.355 1.00 35.48 ? 149 ILE A HG12 1 +ATOM 2455 H HG13 . ILE A 1 149 ? -36.090 36.246 3.331 1.00 35.48 ? 149 ILE A HG13 1 +ATOM 2456 H HG21 . ILE A 1 149 ? -39.672 37.641 4.739 1.00 37.58 ? 149 ILE A HG21 1 +ATOM 2457 H HG22 . ILE A 1 149 ? -38.482 37.383 5.754 1.00 37.57 ? 149 ILE A HG22 1 +ATOM 2458 H HG23 . ILE A 1 149 ? -39.259 36.155 5.115 1.00 37.58 ? 149 ILE A HG23 1 +ATOM 2459 H HD11 . ILE A 1 149 ? -35.615 37.784 5.121 1.00 35.99 ? 149 ILE A HD11 1 +ATOM 2460 H HD12 . ILE A 1 149 ? -34.980 36.351 5.373 1.00 35.99 ? 149 ILE A HD12 1 +ATOM 2461 H HD13 . ILE A 1 149 ? -36.311 36.772 6.128 1.00 35.99 ? 149 ILE A HD13 1 +ATOM 2462 N N . LYS A 1 150 ? -41.068 36.589 2.255 1.00 35.14 ? 150 LYS A N 1 +ATOM 2463 C CA . LYS A 1 150 ? -42.414 37.172 2.068 1.00 34.51 ? 150 LYS A CA 1 +ATOM 2464 C C . LYS A 1 150 ? -43.187 37.004 3.352 1.00 34.49 ? 150 LYS A C 1 +ATOM 2465 O O . LYS A 1 150 ? -42.666 36.389 4.293 1.00 35.84 ? 150 LYS A O 1 +ATOM 2466 C CB . LYS A 1 150 ? -43.161 36.525 0.905 1.00 42.71 ? 150 LYS A CB 1 +ATOM 2467 C CG . LYS A 1 150 ? -42.425 36.545 -0.431 1.00 53.74 ? 150 LYS A CG 1 +ATOM 2468 C CD . LYS A 1 150 ? -42.072 37.922 -0.908 1.00 65.40 ? 150 LYS A CD 1 +ATOM 2469 C CE . LYS A 1 150 ? -42.306 38.136 -2.394 1.00 75.83 ? 150 LYS A CE 1 +ATOM 2470 N NZ . LYS A 1 150 ? -43.542 38.923 -2.642 1.00 85.22 ? 150 LYS A NZ 1 +ATOM 2471 H H . LYS A 1 150 ? -41.091 35.688 2.387 1.00 36.20 ? 150 LYS A H 1 +ATOM 2472 H HA . LYS A 1 150 ? -42.316 38.134 1.886 1.00 36.17 ? 150 LYS A HA 1 +ATOM 2473 H HB2 . LYS A 1 150 ? -43.352 35.593 1.139 1.00 42.83 ? 150 LYS A HB2 1 +ATOM 2474 H HB3 . LYS A 1 150 ? -44.019 36.984 0.792 1.00 42.85 ? 150 LYS A HB3 1 +ATOM 2475 H HG2 . LYS A 1 150 ? -41.602 36.018 -0.346 1.00 53.29 ? 150 LYS A HG2 1 +ATOM 2476 H HG3 . LYS A 1 150 ? -42.991 36.109 -1.104 1.00 53.40 ? 150 LYS A HG3 1 +ATOM 2477 H HD2 . LYS A 1 150 ? -42.608 38.576 -0.409 1.00 64.51 ? 150 LYS A HD2 1 +ATOM 2478 H HD3 . LYS A 1 150 ? -41.128 38.096 -0.709 1.00 64.62 ? 150 LYS A HD3 1 +ATOM 2479 H HE2 . LYS A 1 150 ? -41.547 38.613 -2.778 1.00 75.24 ? 150 LYS A HE2 1 +ATOM 2480 H HE3 . LYS A 1 150 ? -42.382 37.274 -2.846 1.00 75.14 ? 150 LYS A HE3 1 +ATOM 2481 H HZ1 . LYS A 1 150 ? -44.256 38.500 -2.274 1.00 82.18 ? 150 LYS A HZ1 1 +ATOM 2482 H HZ2 . LYS A 1 150 ? -43.678 39.011 -3.535 1.00 82.18 ? 150 LYS A HZ2 1 +ATOM 2483 H HZ3 . LYS A 1 150 ? -43.464 39.747 -2.271 1.00 82.14 ? 150 LYS A HZ3 1 +ATOM 2484 N N . SER A 1 151 ? -44.413 37.506 3.392 1.00 37.79 ? 151 SER A N 1 +ATOM 2485 C CA . SER A 1 151 ? -45.217 37.555 4.641 1.00 39.45 ? 151 SER A CA 1 +ATOM 2486 C C . SER A 1 151 ? -45.610 36.149 5.096 1.00 39.71 ? 151 SER A C 1 +ATOM 2487 O O . SER A 1 151 ? -45.747 35.966 6.296 1.00 37.68 ? 151 SER A O 1 +ATOM 2488 C CB . SER A 1 151 ? -46.447 38.428 4.492 1.00 46.51 ? 151 SER A CB 1 +ATOM 2489 O OG . SER A 1 151 ? -47.363 37.897 3.555 1.00 54.06 ? 151 SER A OG 1 +ATOM 2490 H H . SER A 1 151 ? -44.850 37.859 2.671 1.00 37.40 ? 151 SER A H 1 +ATOM 2491 H HA . SER A 1 151 ? -44.646 37.951 5.344 1.00 40.41 ? 151 SER A HA 1 +ATOM 2492 H HB2 . SER A 1 151 ? -46.895 38.516 5.369 1.00 46.36 ? 151 SER A HB2 1 +ATOM 2493 H HB3 . SER A 1 151 ? -46.169 39.330 4.199 1.00 46.36 ? 151 SER A HB3 1 +ATOM 2494 H HG . SER A 1 151 ? -47.865 38.280 3.208 1.00 51.87 ? 151 SER A HG 1 +ATOM 2495 N N . TYR A 1 152 ? -45.871 35.206 4.187 1.00 35.87 ? 152 TYR A N 1 +ATOM 2496 C CA . TYR A 1 152 ? -46.421 33.892 4.608 1.00 40.00 ? 152 TYR A CA 1 +ATOM 2497 C C . TYR A 1 152 ? -45.410 32.751 4.329 1.00 33.02 ? 152 TYR A C 1 +ATOM 2498 O O . TYR A 1 152 ? -45.665 31.616 4.806 1.00 33.79 ? 152 TYR A O 1 +ATOM 2499 C CB . TYR A 1 152 ? -47.780 33.652 3.945 1.00 44.03 ? 152 TYR A CB 1 +ATOM 2500 C CG . TYR A 1 152 ? -48.934 34.438 4.529 1.00 61.66 ? 152 TYR A CG 1 +ATOM 2501 C CD1 . TYR A 1 152 ? -49.590 34.028 5.690 1.00 71.02 ? 152 TYR A CD1 1 +ATOM 2502 C CD2 . TYR A 1 152 ? -49.408 35.590 3.903 1.00 73.10 ? 152 TYR A CD2 1 +ATOM 2503 C CE1 . TYR A 1 152 ? -50.653 34.750 6.222 1.00 72.73 ? 152 TYR A CE1 1 +ATOM 2504 C CE2 . TYR A 1 152 ? -50.471 36.324 4.419 1.00 68.78 ? 152 TYR A CE2 1 +ATOM 2505 C CZ . TYR A 1 152 ? -51.091 35.902 5.584 1.00 76.12 ? 152 TYR A CZ 1 +ATOM 2506 O OH . TYR A 1 152 ? -52.133 36.628 6.086 1.00 88.15 ? 152 TYR A OH 1 +ATOM 2507 H H . TYR A 1 152 ? -45.777 35.298 3.286 1.00 37.66 ? 152 TYR A H 1 +ATOM 2508 H HA . TYR A 1 152 ? -46.568 33.922 5.585 1.00 38.50 ? 152 TYR A HA 1 +ATOM 2509 H HB2 . TYR A 1 152 ? -47.700 33.872 2.994 1.00 46.69 ? 152 TYR A HB2 1 +ATOM 2510 H HB3 . TYR A 1 152 ? -47.989 32.696 4.011 1.00 46.58 ? 152 TYR A HB3 1 +ATOM 2511 H HD1 . TYR A 1 152 ? -49.296 33.253 6.135 1.00 68.96 ? 152 TYR A HD1 1 +ATOM 2512 H HD2 . TYR A 1 152 ? -48.989 35.887 3.112 1.00 69.12 ? 152 TYR A HD2 1 +ATOM 2513 H HE1 . TYR A 1 152 ? -51.073 34.461 7.016 1.00 72.58 ? 152 TYR A HE1 1 +ATOM 2514 H HE2 . TYR A 1 152 ? -50.766 37.105 3.982 1.00 71.10 ? 152 TYR A HE2 1 +ATOM 2515 H HH . TYR A 1 152 ? -52.268 36.296 6.879 1.00 64.34 ? 152 TYR A HH 1 +ATOM 2516 N N . TYR A 1 153 ? -44.386 33.000 3.527 1.00 31.56 ? 153 TYR A N 1 +ATOM 2517 C CA . TYR A 1 153 ? -43.382 31.986 3.126 1.00 33.18 ? 153 TYR A CA 1 +ATOM 2518 C C . TYR A 1 153 ? -42.096 32.662 2.685 1.00 32.35 ? 153 TYR A C 1 +ATOM 2519 O O . TYR A 1 153 ? -42.103 33.867 2.378 1.00 32.53 ? 153 TYR A O 1 +ATOM 2520 C CB . TYR A 1 153 ? -43.926 31.071 2.012 1.00 33.42 ? 153 TYR A CB 1 +ATOM 2521 C CG . TYR A 1 153 ? -43.956 31.707 0.636 1.00 33.36 ? 153 TYR A CG 1 +ATOM 2522 C CD1 . TYR A 1 153 ? -44.988 32.546 0.275 1.00 42.11 ? 153 TYR A CD1 1 +ATOM 2523 C CD2 . TYR A 1 153 ? -42.935 31.514 -0.272 1.00 37.04 ? 153 TYR A CD2 1 +ATOM 2524 C CE1 . TYR A 1 153 ? -45.030 33.146 -0.977 1.00 43.23 ? 153 TYR A CE1 1 +ATOM 2525 C CE2 . TYR A 1 153 ? -42.969 32.089 -1.536 1.00 45.51 ? 153 TYR A CE2 1 +ATOM 2526 C CZ . TYR A 1 153 ? -44.010 32.935 -1.874 1.00 43.69 ? 153 TYR A CZ 1 +ATOM 2527 O OH . TYR A 1 153 ? -44.047 33.494 -3.128 1.00 52.51 ? 153 TYR A OH 1 +ATOM 2528 H H . TYR A 1 153 ? -44.222 33.815 3.159 1.00 32.30 ? 153 TYR A H 1 +ATOM 2529 H HA . TYR A 1 153 ? -43.178 31.427 3.917 1.00 32.73 ? 153 TYR A HA 1 +ATOM 2530 H HB2 . TYR A 1 153 ? -43.372 30.265 1.974 1.00 33.33 ? 153 TYR A HB2 1 +ATOM 2531 H HB3 . TYR A 1 153 ? -44.835 30.797 2.253 1.00 33.34 ? 153 TYR A HB3 1 +ATOM 2532 H HD1 . TYR A 1 153 ? -45.688 32.707 0.886 1.00 40.22 ? 153 TYR A HD1 1 +ATOM 2533 H HD2 . TYR A 1 153 ? -42.221 30.939 -0.048 1.00 38.26 ? 153 TYR A HD2 1 +ATOM 2534 H HE1 . TYR A 1 153 ? -45.751 33.708 -1.208 1.00 42.81 ? 153 TYR A HE1 1 +ATOM 2535 H HE2 . TYR A 1 153 ? -42.278 31.934 -2.148 1.00 42.65 ? 153 TYR A HE2 1 +ATOM 2536 H HH . TYR A 1 153 ? -44.683 34.110 -3.104 1.00 46.74 ? 153 TYR A HH 1 +ATOM 2537 N N . THR A 1 154 ? -41.018 31.877 2.703 1.00 26.88 ? 154 THR A N 1 +ATOM 2538 C CA . THR A 1 154 ? -39.665 32.207 2.223 1.00 27.42 ? 154 THR A CA 1 +ATOM 2539 C C . THR A 1 154 ? -39.263 31.208 1.135 1.00 31.51 ? 154 THR A C 1 +ATOM 2540 O O . THR A 1 154 ? -39.494 29.992 1.332 1.00 27.89 ? 154 THR A O 1 +ATOM 2541 C CB . THR A 1 154 ? -38.693 32.228 3.409 1.00 29.59 ? 154 THR A CB 1 +ATOM 2542 O OG1 . THR A 1 154 ? -39.172 33.244 4.310 1.00 28.96 ? 154 THR A OG1 1 +ATOM 2543 C CG2 . THR A 1 154 ? -37.254 32.438 2.979 1.00 27.64 ? 154 THR A CG2 1 +ATOM 2544 H H . THR A 1 154 ? -41.055 31.026 3.032 1.00 28.24 ? 154 THR A H 1 +ATOM 2545 H HA . THR A 1 154 ? -39.695 33.112 1.824 1.00 28.48 ? 154 THR A HA 1 +ATOM 2546 H HB . THR A 1 154 ? -38.756 31.352 3.866 1.00 28.67 ? 154 THR A HB 1 +ATOM 2547 H HG1 . THR A 1 154 ? -38.583 33.276 4.950 1.00 28.07 ? 154 THR A HG1 1 +ATOM 2548 H HG21 . THR A 1 154 ? -36.985 31.724 2.349 1.00 28.23 ? 154 THR A HG21 1 +ATOM 2549 H HG22 . THR A 1 154 ? -36.663 32.414 3.771 1.00 28.23 ? 154 THR A HG22 1 +ATOM 2550 H HG23 . THR A 1 154 ? -37.169 33.316 2.532 1.00 28.23 ? 154 THR A HG23 1 +ATOM 2551 N N . VAL A 1 155 ? -38.681 31.680 0.041 1.00 27.69 ? 155 VAL A N 1 +ATOM 2552 C CA . VAL A 1 155 ? -38.056 30.809 -0.986 1.00 26.90 ? 155 VAL A CA 1 +ATOM 2553 C C . VAL A 1 155 ? -36.563 31.036 -0.977 1.00 29.89 ? 155 VAL A C 1 +ATOM 2554 O O . VAL A 1 155 ? -36.089 32.215 -1.164 1.00 32.35 ? 155 VAL A O 1 +ATOM 2555 C CB . VAL A 1 155 ? -38.603 31.097 -2.403 1.00 30.82 ? 155 VAL A CB 1 +ATOM 2556 C CG1 . VAL A 1 155 ? -38.045 30.108 -3.404 1.00 31.75 ? 155 VAL A CG1 1 +ATOM 2557 C CG2 . VAL A 1 155 ? -40.112 31.129 -2.435 1.00 38.10 ? 155 VAL A CG2 1 +ATOM 2558 H H . VAL A 1 155 ? -38.627 32.570 -0.149 1.00 28.36 ? 155 VAL A H 1 +ATOM 2559 H HA . VAL A 1 155 ? -38.237 29.881 -0.762 1.00 28.30 ? 155 VAL A HA 1 +ATOM 2560 H HB . VAL A 1 155 ? -38.283 31.996 -2.664 1.00 31.45 ? 155 VAL A HB 1 +ATOM 2561 H HG11 . VAL A 1 155 ? -37.087 30.247 -3.503 1.00 31.46 ? 155 VAL A HG11 1 +ATOM 2562 H HG12 . VAL A 1 155 ? -38.481 30.237 -4.265 1.00 31.46 ? 155 VAL A HG12 1 +ATOM 2563 H HG13 . VAL A 1 155 ? -38.211 29.201 -3.091 1.00 31.46 ? 155 VAL A HG13 1 +ATOM 2564 H HG21 . VAL A 1 155 ? -40.463 30.266 -2.150 1.00 35.69 ? 155 VAL A HG21 1 +ATOM 2565 H HG22 . VAL A 1 155 ? -40.415 31.320 -3.340 1.00 35.72 ? 155 VAL A HG22 1 +ATOM 2566 H HG23 . VAL A 1 155 ? -40.428 31.822 -1.833 1.00 35.71 ? 155 VAL A HG23 1 +ATOM 2567 N N . ARG A 1 156 ? -35.809 29.959 -0.939 1.00 24.65 ? 156 ARG A N 1 +ATOM 2568 C CA . ARG A 1 156 ? -34.323 30.009 -0.981 1.00 26.95 ? 156 ARG A CA 1 +ATOM 2569 C C . ARG A 1 156 ? -33.787 29.244 -2.176 1.00 30.56 ? 156 ARG A C 1 +ATOM 2570 O O . ARG A 1 156 ? -34.315 28.144 -2.517 1.00 28.12 ? 156 ARG A O 1 +ATOM 2571 C CB . ARG A 1 156 ? -33.696 29.497 0.310 1.00 27.76 ? 156 ARG A CB 1 +ATOM 2572 C CG . ARG A 1 156 ? -34.316 30.048 1.587 1.00 28.50 ? 156 ARG A CG 1 +ATOM 2573 C CD . ARG A 1 156 ? -33.685 29.537 2.897 1.00 28.21 ? 156 ARG A CD 1 +ATOM 2574 N NE . ARG A 1 156 ? -34.280 30.227 4.062 1.00 28.75 ? 156 ARG A NE 1 +ATOM 2575 C CZ . ARG A 1 156 ? -35.367 29.850 4.741 1.00 29.18 ? 156 ARG A CZ 1 +ATOM 2576 N NH1 . ARG A 1 156 ? -35.950 28.679 4.478 1.00 29.68 ? 156 ARG A NH1 1 +ATOM 2577 N NH2 . ARG A 1 156 ? -35.737 30.523 5.804 1.00 33.63 ? 156 ARG A NH2 1 +ATOM 2578 H H . ARG A 1 156 ? -36.151 29.113 -0.887 1.00 26.35 ? 156 ARG A H 1 +ATOM 2579 H HA . ARG A 1 156 ? -34.059 30.956 -1.088 1.00 27.32 ? 156 ARG A HA 1 +ATOM 2580 H HB2 . ARG A 1 156 ? -33.769 28.510 0.324 1.00 27.74 ? 156 ARG A HB2 1 +ATOM 2581 H HB3 . ARG A 1 156 ? -32.734 29.727 0.302 1.00 27.74 ? 156 ARG A HB3 1 +ATOM 2582 H HG2 . ARG A 1 156 ? -34.247 31.034 1.572 1.00 28.29 ? 156 ARG A HG2 1 +ATOM 2583 H HG3 . ARG A 1 156 ? -35.279 29.821 1.597 1.00 28.25 ? 156 ARG A HG3 1 +ATOM 2584 H HD2 . ARG A 1 156 ? -33.825 28.561 2.975 1.00 28.41 ? 156 ARG A HD2 1 +ATOM 2585 H HD3 . ARG A 1 156 ? -32.711 29.707 2.878 1.00 28.41 ? 156 ARG A HD3 1 +ATOM 2586 H HE . ARG A 1 156 ? -33.897 31.000 4.313 1.00 28.88 ? 156 ARG A HE 1 +ATOM 2587 H HH11 . ARG A 1 156 ? -35.684 28.193 3.771 1.00 29.58 ? 156 ARG A HH11 1 +ATOM 2588 H HH12 . ARG A 1 156 ? -36.667 28.420 4.954 1.00 29.56 ? 156 ARG A HH12 1 +ATOM 2589 H HH21 . ARG A 1 156 ? -35.332 31.300 6.005 1.00 31.94 ? 156 ARG A HH21 1 +ATOM 2590 H HH22 . ARG A 1 156 ? -36.457 30.259 6.272 1.00 31.94 ? 156 ARG A HH22 1 +ATOM 2591 N N . GLN A 1 157 ? -32.772 29.809 -2.831 1.00 28.06 ? 157 GLN A N 1 +ATOM 2592 C CA . GLN A 1 157 ? -31.949 29.060 -3.802 1.00 27.33 ? 157 GLN A CA 1 +ATOM 2593 C C . GLN A 1 157 ? -30.738 28.489 -3.086 1.00 30.67 ? 157 GLN A C 1 +ATOM 2594 O O . GLN A 1 157 ? -30.002 29.271 -2.427 1.00 26.88 ? 157 GLN A O 1 +ATOM 2595 C CB . GLN A 1 157 ? -31.544 29.963 -4.977 1.00 34.64 ? 157 GLN A CB 1 +ATOM 2596 C CG . GLN A 1 157 ? -32.690 30.442 -5.842 1.00 40.54 ? 157 GLN A CG 1 +ATOM 2597 C CD . GLN A 1 157 ? -32.094 31.314 -6.935 1.00 55.98 ? 157 GLN A CD 1 +ATOM 2598 O OE1 . GLN A 1 157 ? -31.594 32.413 -6.687 1.00 49.74 ? 157 GLN A OE1 1 +ATOM 2599 N NE2 . GLN A 1 157 ? -32.051 30.796 -8.147 1.00 50.73 ? 157 GLN A NE2 1 +ATOM 2600 H H . GLN A 1 157 ? -32.526 30.679 -2.720 1.00 28.47 ? 157 GLN A H 1 +ATOM 2601 H HA . GLN A 1 157 ? -32.487 28.313 -4.153 1.00 29.36 ? 157 GLN A HA 1 +ATOM 2602 H HB2 . GLN A 1 157 ? -31.074 30.744 -4.614 1.00 34.05 ? 157 GLN A HB2 1 +ATOM 2603 H HB3 . GLN A 1 157 ? -30.908 29.470 -5.537 1.00 34.03 ? 157 GLN A HB3 1 +ATOM 2604 H HG2 . GLN A 1 157 ? -33.159 29.676 -6.238 1.00 42.21 ? 157 GLN A HG2 1 +ATOM 2605 H HG3 . GLN A 1 157 ? -33.327 30.961 -5.306 1.00 42.18 ? 157 GLN A HG3 1 +ATOM 2606 H HE21 . GLN A 1 157 ? -31.989 31.329 -8.857 1.00 52.25 ? 157 GLN A HE21 1 +ATOM 2607 H HE22 . GLN A 1 157 ? -32.081 29.915 -8.252 1.00 52.21 ? 157 GLN A HE22 1 +ATOM 2608 N N . LEU A 1 158 ? -30.507 27.166 -3.189 1.00 24.18 ? 158 LEU A N 1 +ATOM 2609 C CA . LEU A 1 158 ? -29.375 26.441 -2.569 1.00 26.00 ? 158 LEU A CA 1 +ATOM 2610 C C . LEU A 1 158 ? -28.558 25.764 -3.662 1.00 27.73 ? 158 LEU A C 1 +ATOM 2611 O O . LEU A 1 158 ? -29.121 25.420 -4.731 1.00 28.02 ? 158 LEU A O 1 +ATOM 2612 C CB . LEU A 1 158 ? -29.865 25.377 -1.551 1.00 25.86 ? 158 LEU A CB 1 +ATOM 2613 C CG . LEU A 1 158 ? -30.863 25.827 -0.497 1.00 28.51 ? 158 LEU A CG 1 +ATOM 2614 C CD1 . LEU A 1 158 ? -31.372 24.646 0.314 1.00 28.75 ? 158 LEU A CD1 1 +ATOM 2615 C CD2 . LEU A 1 158 ? -30.244 26.857 0.437 1.00 28.27 ? 158 LEU A CD2 1 +ATOM 2616 H H . LEU A 1 158 ? -31.058 26.619 -3.666 1.00 26.03 ? 158 LEU A H 1 +ATOM 2617 H HA . LEU A 1 158 ? -28.803 27.094 -2.108 1.00 25.95 ? 158 LEU A HA 1 +ATOM 2618 H HB2 . LEU A 1 158 ? -30.268 24.642 -2.055 1.00 26.50 ? 158 LEU A HB2 1 +ATOM 2619 H HB3 . LEU A 1 158 ? -29.081 25.016 -1.091 1.00 26.49 ? 158 LEU A HB3 1 +ATOM 2620 H HG . LEU A 1 158 ? -31.634 26.244 -0.955 1.00 27.98 ? 158 LEU A HG 1 +ATOM 2621 H HD11 . LEU A 1 158 ? -31.844 24.029 -0.271 1.00 28.67 ? 158 LEU A HD11 1 +ATOM 2622 H HD12 . LEU A 1 158 ? -31.977 24.964 1.006 1.00 28.67 ? 158 LEU A HD12 1 +ATOM 2623 H HD13 . LEU A 1 158 ? -30.620 24.188 0.728 1.00 28.67 ? 158 LEU A HD13 1 +ATOM 2624 H HD21 . LEU A 1 158 ? -29.444 26.484 0.847 1.00 28.34 ? 158 LEU A HD21 1 +ATOM 2625 H HD22 . LEU A 1 158 ? -30.884 27.092 1.131 1.00 28.34 ? 158 LEU A HD22 1 +ATOM 2626 H HD23 . LEU A 1 158 ? -30.007 27.654 -0.068 1.00 28.33 ? 158 LEU A HD23 1 +ATOM 2627 N N . GLU A 1 159 ? -27.256 25.618 -3.435 1.00 26.15 ? 159 GLU A N 1 +ATOM 2628 C CA . GLU A 1 159 ? -26.377 24.847 -4.324 1.00 30.34 ? 159 GLU A CA 1 +ATOM 2629 C C . GLU A 1 159 ? -25.906 23.603 -3.583 1.00 29.15 ? 159 GLU A C 1 +ATOM 2630 O O . GLU A 1 159 ? -25.309 23.695 -2.493 1.00 28.88 ? 159 GLU A O 1 +ATOM 2631 C CB . GLU A 1 159 ? -25.173 25.633 -4.841 1.00 32.95 ? 159 GLU A CB 1 +ATOM 2632 C CG . GLU A 1 159 ? -24.292 24.755 -5.706 1.00 35.87 ? 159 GLU A CG 1 +ATOM 2633 C CD . GLU A 1 159 ? -22.893 25.275 -6.003 1.00 49.52 ? 159 GLU A CD 1 +ATOM 2634 O OE1 . GLU A 1 159 ? -22.759 25.948 -7.013 1.00 51.91 ? 159 GLU A OE1 1 +ATOM 2635 O OE2 . GLU A 1 159 ? -21.948 24.991 -5.209 1.00 58.25 ? 159 GLU A OE2 1 +ATOM 2636 H H . GLU A 1 159 ? -26.833 25.985 -2.717 1.00 27.45 ? 159 GLU A H 1 +ATOM 2637 H HA . GLU A 1 159 ? -26.908 24.559 -5.101 1.00 29.71 ? 159 GLU A HA 1 +ATOM 2638 H HB2 . GLU A 1 159 ? -25.488 26.400 -5.364 1.00 32.97 ? 159 GLU A HB2 1 +ATOM 2639 H HB3 . GLU A 1 159 ? -24.655 25.968 -4.079 1.00 32.97 ? 159 GLU A HB3 1 +ATOM 2640 H HG2 . GLU A 1 159 ? -24.200 23.880 -5.277 1.00 37.92 ? 159 GLU A HG2 1 +ATOM 2641 H HG3 . GLU A 1 159 ? -24.747 24.609 -6.563 1.00 37.98 ? 159 GLU A HG3 1 +ATOM 2642 N N . LEU A 1 160 ? -26.239 22.439 -4.122 1.00 27.33 ? 160 LEU A N 1 +ATOM 2643 C CA . LEU A 1 160 ? -25.794 21.155 -3.541 1.00 28.99 ? 160 LEU A CA 1 +ATOM 2644 C C . LEU A 1 160 ? -24.692 20.587 -4.432 1.00 30.56 ? 160 LEU A C 1 +ATOM 2645 O O . LEU A 1 160 ? -24.906 20.409 -5.669 1.00 32.07 ? 160 LEU A O 1 +ATOM 2646 C CB . LEU A 1 160 ? -27.043 20.253 -3.429 1.00 29.42 ? 160 LEU A CB 1 +ATOM 2647 C CG . LEU A 1 160 ? -26.902 18.884 -2.755 1.00 30.31 ? 160 LEU A CG 1 +ATOM 2648 C CD1 . LEU A 1 160 ? -26.521 18.990 -1.276 1.00 31.56 ? 160 LEU A CD1 1 +ATOM 2649 C CD2 . LEU A 1 160 ? -28.219 18.104 -2.914 1.00 29.16 ? 160 LEU A CD2 1 +ATOM 2650 H H . LEU A 1 160 ? -26.753 22.359 -4.871 1.00 28.14 ? 160 LEU A H 1 +ATOM 2651 H HA . LEU A 1 160 ? -25.428 21.322 -2.644 1.00 29.06 ? 160 LEU A HA 1 +ATOM 2652 H HB2 . LEU A 1 160 ? -27.728 20.755 -2.946 1.00 29.52 ? 160 LEU A HB2 1 +ATOM 2653 H HB3 . LEU A 1 160 ? -27.383 20.106 -4.334 1.00 29.52 ? 160 LEU A HB3 1 +ATOM 2654 H HG . LEU A 1 160 ? -26.189 18.382 -3.221 1.00 30.14 ? 160 LEU A HG 1 +ATOM 2655 H HD11 . LEU A 1 160 ? -25.665 19.445 -1.193 1.00 31.16 ? 160 LEU A HD11 1 +ATOM 2656 H HD12 . LEU A 1 160 ? -26.453 18.099 -0.893 1.00 31.16 ? 160 LEU A HD12 1 +ATOM 2657 H HD13 . LEU A 1 160 ? -27.203 19.496 -0.801 1.00 31.16 ? 160 LEU A HD13 1 +ATOM 2658 H HD21 . LEU A 1 160 ? -28.945 18.604 -2.503 1.00 29.50 ? 160 LEU A HD21 1 +ATOM 2659 H HD22 . LEU A 1 160 ? -28.138 17.236 -2.481 1.00 29.50 ? 160 LEU A HD22 1 +ATOM 2660 H HD23 . LEU A 1 160 ? -28.409 17.977 -3.860 1.00 29.51 ? 160 LEU A HD23 1 +ATOM 2661 N N . GLU A 1 161 ? -23.543 20.307 -3.824 1.00 32.06 ? 161 GLU A N 1 +ATOM 2662 C CA . GLU A 1 161 ? -22.364 19.776 -4.512 1.00 35.10 ? 161 GLU A CA 1 +ATOM 2663 C C . GLU A 1 161 ? -22.054 18.384 -3.998 1.00 33.19 ? 161 GLU A C 1 +ATOM 2664 O O . GLU A 1 161 ? -21.820 18.208 -2.799 1.00 33.97 ? 161 GLU A O 1 +ATOM 2665 C CB . GLU A 1 161 ? -21.111 20.631 -4.322 1.00 36.14 ? 161 GLU A CB 1 +ATOM 2666 C CG . GLU A 1 161 ? -19.916 20.086 -5.115 1.00 42.31 ? 161 GLU A CG 1 +ATOM 2667 C CD . GLU A 1 161 ? -18.615 20.891 -5.086 1.00 44.72 ? 161 GLU A CD 1 +ATOM 2668 O OE1 . GLU A 1 161 ? -18.622 22.065 -4.638 1.00 39.35 ? 161 GLU A OE1 1 +ATOM 2669 O OE2 . GLU A 1 161 ? -17.584 20.327 -5.509 1.00 44.59 ? 161 GLU A OE2 1 +ATOM 2670 H H . GLU A 1 161 ? -23.419 20.429 -2.930 1.00 32.36 ? 161 GLU A H 1 +ATOM 2671 H HA . GLU A 1 161 ? -22.563 19.722 -5.473 1.00 34.32 ? 161 GLU A HA 1 +ATOM 2672 H HB2 . GLU A 1 161 ? -21.303 21.546 -4.615 1.00 37.25 ? 161 GLU A HB2 1 +ATOM 2673 H HB3 . GLU A 1 161 ? -20.883 20.655 -3.370 1.00 37.24 ? 161 GLU A HB3 1 +ATOM 2674 H HG2 . GLU A 1 161 ? -19.713 19.184 -4.789 1.00 41.29 ? 161 GLU A HG2 1 +ATOM 2675 H HG3 . GLU A 1 161 ? -20.188 19.995 -6.054 1.00 41.31 ? 161 GLU A HG3 1 +ATOM 2676 N N . ASN A 1 162 ? -21.985 17.436 -4.929 1.00 36.50 ? 162 ASN A N 1 +ATOM 2677 C CA . ASN A 1 162 ? -21.475 16.072 -4.647 1.00 36.38 ? 162 ASN A CA 1 +ATOM 2678 C C . ASN A 1 162 ? -19.945 16.135 -4.643 1.00 38.10 ? 162 ASN A C 1 +ATOM 2679 O O . ASN A 1 162 ? -19.348 16.256 -5.756 1.00 39.62 ? 162 ASN A O 1 +ATOM 2680 C CB . ASN A 1 162 ? -22.046 15.051 -5.630 1.00 40.22 ? 162 ASN A CB 1 +ATOM 2681 C CG . ASN A 1 162 ? -21.465 13.658 -5.433 1.00 47.10 ? 162 ASN A CG 1 +ATOM 2682 O OD1 . ASN A 1 162 ? -20.435 13.475 -4.795 1.00 49.94 ? 162 ASN A OD1 1 +ATOM 2683 N ND2 . ASN A 1 162 ? -22.133 12.654 -5.962 1.00 50.25 ? 162 ASN A ND2 1 +ATOM 2684 H H . ASN A 1 162 ? -22.246 17.567 -5.792 1.00 35.68 ? 162 ASN A H 1 +ATOM 2685 H HA . ASN A 1 162 ? -21.777 15.812 -3.747 1.00 37.42 ? 162 ASN A HA 1 +ATOM 2686 H HB2 . ASN A 1 162 ? -23.017 15.011 -5.517 1.00 40.77 ? 162 ASN A HB2 1 +ATOM 2687 H HB3 . ASN A 1 162 ? -21.858 15.349 -6.544 1.00 40.76 ? 162 ASN A HB3 1 +ATOM 2688 H HD21 . ASN A 1 162 ? -21.873 11.822 -5.813 1.00 49.24 ? 162 ASN A HD21 1 +ATOM 2689 H HD22 . ASN A 1 162 ? -22.843 12.811 -6.466 1.00 49.16 ? 162 ASN A HD22 1 +ATOM 2690 N N . LEU A 1 163 ? -19.325 16.100 -3.447 1.00 37.44 ? 163 LEU A N 1 +ATOM 2691 C CA . LEU A 1 163 ? -17.860 16.370 -3.314 1.00 41.58 ? 163 LEU A CA 1 +ATOM 2692 C C . LEU A 1 163 ? -17.053 15.238 -3.973 1.00 54.26 ? 163 LEU A C 1 +ATOM 2693 O O . LEU A 1 163 ? -15.852 15.449 -4.255 1.00 50.27 ? 163 LEU A O 1 +ATOM 2694 C CB . LEU A 1 163 ? -17.457 16.563 -1.848 1.00 39.68 ? 163 LEU A CB 1 +ATOM 2695 C CG . LEU A 1 163 ? -17.931 17.873 -1.218 1.00 42.69 ? 163 LEU A CG 1 +ATOM 2696 C CD1 . LEU A 1 163 ? -17.702 17.903 0.279 1.00 39.79 ? 163 LEU A CD1 1 +ATOM 2697 C CD2 . LEU A 1 163 ? -17.272 19.091 -1.878 1.00 47.05 ? 163 LEU A CD2 1 +ATOM 2698 H H . LEU A 1 163 ? -19.753 15.912 -2.665 1.00 38.54 ? 163 LEU A H 1 +ATOM 2699 H HA . LEU A 1 163 ? -17.667 17.200 -3.806 1.00 42.52 ? 163 LEU A HA 1 +ATOM 2700 H HB2 . LEU A 1 163 ? -17.816 15.818 -1.327 1.00 40.83 ? 163 LEU A HB2 1 +ATOM 2701 H HB3 . LEU A 1 163 ? -16.481 16.524 -1.788 1.00 40.84 ? 163 LEU A HB3 1 +ATOM 2702 H HG . LEU A 1 163 ? -18.906 17.942 -1.371 1.00 42.32 ? 163 LEU A HG 1 +ATOM 2703 H HD11 . LEU A 1 163 ? -18.187 17.171 0.697 1.00 40.66 ? 163 LEU A HD11 1 +ATOM 2704 H HD12 . LEU A 1 163 ? -18.020 18.750 0.639 1.00 40.67 ? 163 LEU A HD12 1 +ATOM 2705 H HD13 . LEU A 1 163 ? -16.751 17.810 0.464 1.00 40.66 ? 163 LEU A HD13 1 +ATOM 2706 H HD21 . LEU A 1 163 ? -16.305 18.982 -1.870 1.00 45.66 ? 163 LEU A HD21 1 +ATOM 2707 H HD22 . LEU A 1 163 ? -17.510 19.897 -1.385 1.00 45.65 ? 163 LEU A HD22 1 +ATOM 2708 H HD23 . LEU A 1 163 ? -17.582 19.172 -2.797 1.00 45.65 ? 163 LEU A HD23 1 +ATOM 2709 N N . THR A 1 164 ? -17.683 14.082 -4.195 1.00 50.87 ? 164 THR A N 1 +ATOM 2710 C CA . THR A 1 164 ? -17.057 12.891 -4.829 1.00 59.04 ? 164 THR A CA 1 +ATOM 2711 C C . THR A 1 164 ? -16.808 13.150 -6.322 1.00 53.68 ? 164 THR A C 1 +ATOM 2712 O O . THR A 1 164 ? -15.734 12.753 -6.787 1.00 57.54 ? 164 THR A O 1 +ATOM 2713 C CB . THR A 1 164 ? -17.904 11.627 -4.617 1.00 67.53 ? 164 THR A CB 1 +ATOM 2714 O OG1 . THR A 1 164 ? -17.912 11.312 -3.217 1.00 58.08 ? 164 THR A OG1 1 +ATOM 2715 C CG2 . THR A 1 164 ? -17.384 10.463 -5.435 1.00 64.80 ? 164 THR A CG2 1 +ATOM 2716 H H . THR A 1 164 ? -18.555 13.935 -3.964 1.00 53.45 ? 164 THR A H 1 +ATOM 2717 H HA . THR A 1 164 ? -16.182 12.749 -4.391 1.00 57.80 ? 164 THR A HA 1 +ATOM 2718 H HB . THR A 1 164 ? -18.830 11.822 -4.903 1.00 63.40 ? 164 THR A HB 1 +ATOM 2719 H HG1 . THR A 1 164 ? -18.368 10.751 -3.131 1.00 51.90 ? 164 THR A HG1 1 +ATOM 2720 H HG21 . THR A 1 164 ? -17.476 10.665 -6.400 1.00 65.60 ? 164 THR A HG21 1 +ATOM 2721 H HG22 . THR A 1 164 ? -17.908 9.653 -5.220 1.00 65.63 ? 164 THR A HG22 1 +ATOM 2722 H HG23 . THR A 1 164 ? -16.431 10.307 -5.221 1.00 65.63 ? 164 THR A HG23 1 +ATOM 2723 N N . THR A 1 165 ? -17.735 13.816 -7.029 1.00 57.39 ? 165 THR A N 1 +ATOM 2724 C CA . THR A 1 165 ? -17.720 14.011 -8.508 1.00 48.83 ? 165 THR A CA 1 +ATOM 2725 C C . THR A 1 165 ? -17.587 15.484 -8.900 1.00 55.34 ? 165 THR A C 1 +ATOM 2726 O O . THR A 1 165 ? -17.345 15.737 -10.089 1.00 55.01 ? 165 THR A O 1 +ATOM 2727 C CB . THR A 1 165 ? -18.997 13.409 -9.091 1.00 57.88 ? 165 THR A CB 1 +ATOM 2728 O OG1 . THR A 1 165 ? -20.108 14.180 -8.610 1.00 52.54 ? 165 THR A OG1 1 +ATOM 2729 C CG2 . THR A 1 165 ? -19.153 11.949 -8.701 1.00 52.62 ? 165 THR A CG2 1 +ATOM 2730 H H . THR A 1 165 ? -18.479 14.180 -6.642 1.00 54.35 ? 165 THR A H 1 +ATOM 2731 H HA . THR A 1 165 ? -16.945 13.519 -8.876 1.00 53.28 ? 165 THR A HA 1 +ATOM 2732 H HB . THR A 1 165 ? -18.956 13.478 -10.077 1.00 54.02 ? 165 THR A HB 1 +ATOM 2733 H HG1 . THR A 1 165 ? -20.901 13.871 -9.091 1.00 49.39 ? 165 THR A HG1 1 +ATOM 2734 H HG21 . THR A 1 165 ? -18.343 11.449 -8.968 1.00 54.19 ? 165 THR A HG21 1 +ATOM 2735 H HG22 . THR A 1 165 ? -19.942 11.568 -9.159 1.00 54.19 ? 165 THR A HG22 1 +ATOM 2736 H HG23 . THR A 1 165 ? -19.276 11.879 -7.722 1.00 54.19 ? 165 THR A HG23 1 +ATOM 2737 N N . GLN A 1 166 ? -17.780 16.416 -7.959 1.00 49.72 ? 166 GLN A N 1 +ATOM 2738 C CA . GLN A 1 166 ? -17.761 17.881 -8.201 1.00 47.05 ? 166 GLN A CA 1 +ATOM 2739 C C . GLN A 1 166 ? -18.931 18.277 -9.093 1.00 43.85 ? 166 GLN A C 1 +ATOM 2740 O O . GLN A 1 166 ? -18.955 19.432 -9.497 1.00 47.29 ? 166 GLN A O 1 +ATOM 2741 C CB . GLN A 1 166 ? -16.409 18.324 -8.772 1.00 55.33 ? 166 GLN A CB 1 +ATOM 2742 C CG . GLN A 1 166 ? -15.386 18.612 -7.681 1.00 64.69 ? 166 GLN A CG 1 +ATOM 2743 C CD . GLN A 1 166 ? -14.022 19.030 -8.184 1.00 69.79 ? 166 GLN A CD 1 +ATOM 2744 O OE1 . GLN A 1 166 ? -13.597 18.667 -9.274 1.00 67.49 ? 166 GLN A OE1 1 +ATOM 2745 N NE2 . GLN A 1 166 ? -13.318 19.818 -7.389 1.00 67.30 ? 166 GLN A NE2 1 +ATOM 2746 H H . GLN A 1 166 ? -17.933 16.205 -7.088 1.00 50.37 ? 166 GLN A H 1 +ATOM 2747 H HA . GLN A 1 166 ? -17.884 18.327 -7.331 1.00 48.45 ? 166 GLN A HA 1 +ATOM 2748 H HB2 . GLN A 1 166 ? -16.065 17.622 -9.360 1.00 55.28 ? 166 GLN A HB2 1 +ATOM 2749 H HB3 . GLN A 1 166 ? -16.541 19.133 -9.311 1.00 55.23 ? 166 GLN A HB3 1 +ATOM 2750 H HG2 . GLN A 1 166 ? -15.739 19.329 -7.106 1.00 63.43 ? 166 GLN A HG2 1 +ATOM 2751 H HG3 . GLN A 1 166 ? -15.285 17.812 -7.121 1.00 63.48 ? 166 GLN A HG3 1 +ATOM 2752 H HE21 . GLN A 1 166 ? -12.554 20.162 -7.670 1.00 68.07 ? 166 GLN A HE21 1 +ATOM 2753 H HE22 . GLN A 1 166 ? -13.612 20.004 -6.575 1.00 68.05 ? 166 GLN A HE22 1 +ATOM 2754 N N . GLU A 1 167 ? -19.964 17.439 -9.246 1.00 41.92 ? 167 GLU A N 1 +ATOM 2755 C CA . GLU A 1 167 ? -21.222 17.907 -9.861 1.00 42.08 ? 167 GLU A CA 1 +ATOM 2756 C C . GLU A 1 167 ? -21.940 18.818 -8.858 1.00 36.13 ? 167 GLU A C 1 +ATOM 2757 O O . GLU A 1 167 ? -21.877 18.506 -7.640 1.00 34.82 ? 167 GLU A O 1 +ATOM 2758 C CB . GLU A 1 167 ? -22.181 16.769 -10.216 1.00 45.40 ? 167 GLU A CB 1 +ATOM 2759 C CG . GLU A 1 167 ? -21.576 15.590 -10.944 1.00 56.75 ? 167 GLU A CG 1 +ATOM 2760 C CD . GLU A 1 167 ? -22.524 14.399 -10.887 1.00 58.97 ? 167 GLU A CD 1 +ATOM 2761 O OE1 . GLU A 1 167 ? -23.622 14.537 -11.481 1.00 56.80 ? 167 GLU A OE1 1 +ATOM 2762 O OE2 . GLU A 1 167 ? -22.219 13.409 -10.138 1.00 48.30 ? 167 GLU A OE2 1 +ATOM 2763 H H . GLU A 1 167 ? -19.971 16.579 -8.954 1.00 42.52 ? 167 GLU A H 1 +ATOM 2764 H HA . GLU A 1 167 ? -21.010 18.421 -10.674 1.00 41.47 ? 167 GLU A HA 1 +ATOM 2765 H HB2 . GLU A 1 167 ? -22.584 16.443 -9.386 1.00 46.96 ? 167 GLU A HB2 1 +ATOM 2766 H HB3 . GLU A 1 167 ? -22.902 17.139 -10.767 1.00 47.01 ? 167 GLU A HB3 1 +ATOM 2767 H HG2 . GLU A 1 167 ? -21.416 15.829 -11.882 1.00 54.31 ? 167 GLU A HG2 1 +ATOM 2768 H HG3 . GLU A 1 167 ? -20.722 15.345 -10.540 1.00 54.25 ? 167 GLU A HG3 1 +ATOM 2769 N N . THR A 1 168 ? -22.669 19.808 -9.363 1.00 38.75 ? 168 THR A N 1 +ATOM 2770 C CA . THR A 1 168 ? -23.532 20.720 -8.578 1.00 37.98 ? 168 THR A CA 1 +ATOM 2771 C C . THR A 1 168 ? -24.936 20.710 -9.163 1.00 36.38 ? 168 THR A C 1 +ATOM 2772 O O . THR A 1 168 ? -25.074 20.547 -10.392 1.00 39.16 ? 168 THR A O 1 +ATOM 2773 C CB . THR A 1 168 ? -22.942 22.140 -8.554 1.00 41.27 ? 168 THR A CB 1 +ATOM 2774 O OG1 . THR A 1 168 ? -22.894 22.678 -9.875 1.00 41.40 ? 168 THR A OG1 1 +ATOM 2775 C CG2 . THR A 1 168 ? -21.526 22.168 -8.044 1.00 40.12 ? 168 THR A CG2 1 +ATOM 2776 H H . THR A 1 168 ? -22.688 19.999 -10.257 1.00 37.96 ? 168 THR A H 1 +ATOM 2777 H HA . THR A 1 168 ? -23.574 20.380 -7.651 1.00 38.38 ? 168 THR A HA 1 +ATOM 2778 H HB . THR A 1 168 ? -23.512 22.713 -7.984 1.00 40.43 ? 168 THR A HB 1 +ATOM 2779 H HG1 . THR A 1 168 ? -22.775 23.518 -9.807 1.00 41.57 ? 168 THR A HG1 1 +ATOM 2780 H HG21 . THR A 1 168 ? -21.502 21.827 -7.116 1.00 40.47 ? 168 THR A HG21 1 +ATOM 2781 H HG22 . THR A 1 168 ? -21.190 23.099 -8.060 1.00 40.47 ? 168 THR A HG22 1 +ATOM 2782 H HG23 . THR A 1 168 ? -20.955 21.602 -8.619 1.00 40.47 ? 168 THR A HG23 1 +ATOM 2783 N N . ARG A 1 169 ? -25.923 21.026 -8.341 1.00 31.82 ? 169 ARG A N 1 +ATOM 2784 C CA . ARG A 1 169 ? -27.316 21.246 -8.759 1.00 32.87 ? 169 ARG A CA 1 +ATOM 2785 C C . ARG A 1 169 ? -27.886 22.371 -7.927 1.00 29.36 ? 169 ARG A C 1 +ATOM 2786 O O . ARG A 1 169 ? -27.520 22.445 -6.712 1.00 31.48 ? 169 ARG A O 1 +ATOM 2787 C CB . ARG A 1 169 ? -28.180 20.013 -8.490 1.00 37.28 ? 169 ARG A CB 1 +ATOM 2788 C CG . ARG A 1 169 ? -27.939 18.886 -9.474 1.00 42.24 ? 169 ARG A CG 1 +ATOM 2789 C CD . ARG A 1 169 ? -28.770 17.671 -9.132 1.00 42.78 ? 169 ARG A CD 1 +ATOM 2790 N NE . ARG A 1 169 ? -28.093 16.499 -9.676 1.00 44.27 ? 169 ARG A NE 1 +ATOM 2791 C CZ . ARG A 1 169 ? -28.274 15.276 -9.222 1.00 48.09 ? 169 ARG A CZ 1 +ATOM 2792 N NH1 . ARG A 1 169 ? -29.169 15.084 -8.250 1.00 39.17 ? 169 ARG A NH1 1 +ATOM 2793 N NH2 . ARG A 1 169 ? -27.591 14.271 -9.768 1.00 44.27 ? 169 ARG A NH2 1 +ATOM 2794 H H . ARG A 1 169 ? -25.794 21.123 -7.441 1.00 33.11 ? 169 ARG A H 1 +ATOM 2795 H HA . ARG A 1 169 ? -27.345 21.483 -9.719 1.00 32.77 ? 169 ARG A HA 1 +ATOM 2796 H HB2 . ARG A 1 169 ? -27.992 19.688 -7.575 1.00 37.28 ? 169 ARG A HB2 1 +ATOM 2797 H HB3 . ARG A 1 169 ? -29.133 20.274 -8.532 1.00 37.26 ? 169 ARG A HB3 1 +ATOM 2798 H HG2 . ARG A 1 169 ? -28.169 19.190 -10.386 1.00 41.14 ? 169 ARG A HG2 1 +ATOM 2799 H HG3 . ARG A 1 169 ? -26.981 18.639 -9.463 1.00 41.14 ? 169 ARG A HG3 1 +ATOM 2800 H HD2 . ARG A 1 169 ? -28.854 17.592 -8.149 1.00 42.96 ? 169 ARG A HD2 1 +ATOM 2801 H HD3 . ARG A 1 169 ? -29.675 17.755 -9.522 1.00 42.99 ? 169 ARG A HD3 1 +ATOM 2802 H HE . ARG A 1 169 ? -27.487 16.622 -10.328 1.00 44.64 ? 169 ARG A HE 1 +ATOM 2803 H HH11 . ARG A 1 169 ? -29.616 15.777 -7.892 1.00 41.92 ? 169 ARG A HH11 1 +ATOM 2804 H HH12 . ARG A 1 169 ? -29.309 14.253 -7.937 1.00 41.91 ? 169 ARG A HH12 1 +ATOM 2805 H HH21 . ARG A 1 169 ? -27.009 14.432 -10.434 1.00 45.17 ? 169 ARG A HH21 1 +ATOM 2806 H HH22 . ARG A 1 169 ? -27.726 13.430 -9.480 1.00 45.17 ? 169 ARG A HH22 1 +ATOM 2807 N N . GLU A 1 170 ? -28.828 23.074 -8.518 1.00 29.55 ? 170 GLU A N 1 +ATOM 2808 C CA . GLU A 1 170 ? -29.639 24.091 -7.846 1.00 33.19 ? 170 GLU A CA 1 +ATOM 2809 C C . GLU A 1 170 ? -30.867 23.401 -7.224 1.00 30.89 ? 170 GLU A C 1 +ATOM 2810 O O . GLU A 1 170 ? -31.670 22.820 -7.970 1.00 27.74 ? 170 GLU A O 1 +ATOM 2811 C CB . GLU A 1 170 ? -30.048 25.151 -8.861 1.00 34.50 ? 170 GLU A CB 1 +ATOM 2812 C CG . GLU A 1 170 ? -30.949 26.236 -8.274 1.00 41.05 ? 170 GLU A CG 1 +ATOM 2813 C CD . GLU A 1 170 ? -31.746 27.054 -9.298 1.00 48.82 ? 170 GLU A CD 1 +ATOM 2814 O OE1 . GLU A 1 170 ? -31.890 26.606 -10.448 1.00 66.42 ? 170 GLU A OE1 1 +ATOM 2815 O OE2 . GLU A 1 170 ? -32.251 28.097 -8.952 1.00 52.24 ? 170 GLU A OE2 1 +ATOM 2816 H H . GLU A 1 170 ? -29.039 22.964 -9.398 1.00 30.36 ? 170 GLU A H 1 +ATOM 2817 H HA . GLU A 1 170 ? -29.103 24.510 -7.135 1.00 32.22 ? 170 GLU A HA 1 +ATOM 2818 H HB2 . GLU A 1 170 ? -29.239 25.569 -9.221 1.00 35.68 ? 170 GLU A HB2 1 +ATOM 2819 H HB3 . GLU A 1 170 ? -30.517 24.711 -9.600 1.00 35.66 ? 170 GLU A HB3 1 +ATOM 2820 H HG2 . GLU A 1 170 ? -31.586 25.821 -7.656 1.00 41.01 ? 170 GLU A HG2 1 +ATOM 2821 H HG3 . GLU A 1 170 ? -30.396 26.856 -7.752 1.00 41.03 ? 170 GLU A HG3 1 +ATOM 2822 N N . ILE A 1 171 ? -31.048 23.523 -5.917 1.00 27.51 ? 171 ILE A N 1 +ATOM 2823 C CA . ILE A 1 171 ? -32.263 23.038 -5.192 1.00 27.29 ? 171 ILE A CA 1 +ATOM 2824 C C . ILE A 1 171 ? -33.072 24.247 -4.734 1.00 26.13 ? 171 ILE A C 1 +ATOM 2825 O O . ILE A 1 171 ? -32.448 25.182 -4.157 1.00 28.79 ? 171 ILE A O 1 +ATOM 2826 C CB . ILE A 1 171 ? -31.829 22.184 -3.983 1.00 27.86 ? 171 ILE A CB 1 +ATOM 2827 C CG1 . ILE A 1 171 ? -30.877 21.045 -4.341 1.00 29.51 ? 171 ILE A CG1 1 +ATOM 2828 C CG2 . ILE A 1 171 ? -33.059 21.686 -3.230 1.00 30.58 ? 171 ILE A CG2 1 +ATOM 2829 C CD1 . ILE A 1 171 ? -31.392 20.094 -5.426 1.00 29.48 ? 171 ILE A CD1 1 +ATOM 2830 H H . ILE A 1 171 ? -30.433 23.916 -5.371 1.00 28.23 ? 171 ILE A H 1 +ATOM 2831 H HA . ILE A 1 171 ? -32.804 22.495 -5.791 1.00 27.22 ? 171 ILE A HA 1 +ATOM 2832 H HB . ILE A 1 171 ? -31.338 22.785 -3.369 1.00 28.56 ? 171 ILE A HB 1 +ATOM 2833 H HG12 . ILE A 1 171 ? -30.027 21.431 -4.641 1.00 29.10 ? 171 ILE A HG12 1 +ATOM 2834 H HG13 . ILE A 1 171 ? -30.697 20.523 -3.529 1.00 29.10 ? 171 ILE A HG13 1 +ATOM 2835 H HG21 . ILE A 1 171 ? -33.537 22.441 -2.845 1.00 29.71 ? 171 ILE A HG21 1 +ATOM 2836 H HG22 . ILE A 1 171 ? -32.782 21.085 -2.517 1.00 29.71 ? 171 ILE A HG22 1 +ATOM 2837 H HG23 . ILE A 1 171 ? -33.646 21.211 -3.843 1.00 29.71 ? 171 ILE A HG23 1 +ATOM 2838 H HD11 . ILE A 1 171 ? -32.247 19.718 -5.151 1.00 29.48 ? 171 ILE A HD11 1 +ATOM 2839 H HD12 . ILE A 1 171 ? -30.751 19.374 -5.558 1.00 29.48 ? 171 ILE A HD12 1 +ATOM 2840 H HD13 . ILE A 1 171 ? -31.506 20.581 -6.260 1.00 29.47 ? 171 ILE A HD13 1 +ATOM 2841 N N . LEU A 1 172 ? -34.370 24.282 -4.936 1.00 23.35 ? 172 LEU A N 1 +ATOM 2842 C CA . LEU A 1 172 ? -35.221 25.355 -4.405 1.00 24.32 ? 172 LEU A CA 1 +ATOM 2843 C C . LEU A 1 172 ? -35.830 24.898 -3.058 1.00 30.54 ? 172 LEU A C 1 +ATOM 2844 O O . LEU A 1 172 ? -36.410 23.787 -2.978 1.00 27.43 ? 172 LEU A O 1 +ATOM 2845 C CB . LEU A 1 172 ? -36.325 25.669 -5.412 1.00 27.23 ? 172 LEU A CB 1 +ATOM 2846 C CG . LEU A 1 172 ? -35.838 26.147 -6.790 1.00 31.74 ? 172 LEU A CG 1 +ATOM 2847 C CD1 . LEU A 1 172 ? -37.042 26.388 -7.680 1.00 32.85 ? 172 LEU A CD1 1 +ATOM 2848 C CD2 . LEU A 1 172 ? -35.018 27.436 -6.678 1.00 35.43 ? 172 LEU A CD2 1 +ATOM 2849 H H . LEU A 1 172 ? -34.817 23.646 -5.412 1.00 24.23 ? 172 LEU A H 1 +ATOM 2850 H HA . LEU A 1 172 ? -34.671 26.156 -4.253 1.00 25.80 ? 172 LEU A HA 1 +ATOM 2851 H HB2 . LEU A 1 172 ? -36.866 24.864 -5.537 1.00 27.48 ? 172 LEU A HB2 1 +ATOM 2852 H HB3 . LEU A 1 172 ? -36.904 26.358 -5.031 1.00 27.49 ? 172 LEU A HB3 1 +ATOM 2853 H HG . LEU A 1 172 ? -35.275 25.442 -7.195 1.00 31.67 ? 172 LEU A HG 1 +ATOM 2854 H HD11 . LEU A 1 172 ? -37.515 25.550 -7.822 1.00 32.50 ? 172 LEU A HD11 1 +ATOM 2855 H HD12 . LEU A 1 172 ? -36.746 26.742 -8.537 1.00 32.50 ? 172 LEU A HD12 1 +ATOM 2856 H HD13 . LEU A 1 172 ? -37.638 27.028 -7.254 1.00 32.50 ? 172 LEU A HD13 1 +ATOM 2857 H HD21 . LEU A 1 172 ? -35.546 28.117 -6.224 1.00 34.24 ? 172 LEU A HD21 1 +ATOM 2858 H HD22 . LEU A 1 172 ? -34.784 27.750 -7.569 1.00 34.24 ? 172 LEU A HD22 1 +ATOM 2859 H HD23 . LEU A 1 172 ? -34.205 27.265 -6.172 1.00 34.20 ? 172 LEU A HD23 1 +ATOM 2860 N N . HIS A 1 173 ? -35.761 25.731 -2.045 1.00 24.66 ? 173 HIS A N 1 +ATOM 2861 C CA . HIS A 1 173 ? -36.341 25.456 -0.690 1.00 23.63 ? 173 HIS A CA 1 +ATOM 2862 C C . HIS A 1 173 ? -37.561 26.333 -0.489 1.00 25.83 ? 173 HIS A C 1 +ATOM 2863 O O . HIS A 1 173 ? -37.382 27.573 -0.481 1.00 23.31 ? 173 HIS A O 1 +ATOM 2864 C CB . HIS A 1 173 ? -35.256 25.692 0.394 1.00 25.10 ? 173 HIS A CB 1 +ATOM 2865 C CG . HIS A 1 173 ? -35.607 25.192 1.765 1.00 25.74 ? 173 HIS A CG 1 +ATOM 2866 N ND1 . HIS A 1 173 ? -35.670 26.045 2.871 1.00 27.93 ? 173 HIS A ND1 1 +ATOM 2867 C CD2 . HIS A 1 173 ? -35.743 23.927 2.251 1.00 27.21 ? 173 HIS A CD2 1 +ATOM 2868 C CE1 . HIS A 1 173 ? -35.911 25.324 3.966 1.00 30.96 ? 173 HIS A CE1 1 +ATOM 2869 N NE2 . HIS A 1 173 ? -35.964 24.011 3.607 1.00 24.25 ? 173 HIS A NE2 1 +ATOM 2870 H H . HIS A 1 173 ? -35.353 26.544 -2.092 1.00 25.68 ? 173 HIS A H 1 +ATOM 2871 H HA . HIS A 1 173 ? -36.623 24.514 -0.656 1.00 24.52 ? 173 HIS A HA 1 +ATOM 2872 H HB2 . HIS A 1 173 ? -34.426 25.252 0.105 1.00 24.89 ? 173 HIS A HB2 1 +ATOM 2873 H HB3 . HIS A 1 173 ? -35.075 26.656 0.450 1.00 24.89 ? 173 HIS A HB3 1 +ATOM 2874 H HD1 . HIS A 1 173 ? -35.702 26.880 2.842 1.00 26.18 ? 173 HIS A HD1 1 +ATOM 2875 H HD2 . HIS A 1 173 ? -35.730 23.136 1.746 1.00 26.19 ? 173 HIS A HD2 1 +ATOM 2876 H HE1 . HIS A 1 173 ? -36.038 25.667 4.834 1.00 28.42 ? 173 HIS A HE1 1 +ATOM 2877 H HE2 . HIS A 1 173 ? -36.234 23.340 4.121 1.00 23.02 ? 173 HIS A HE2 1 +ATOM 2878 N N . PHE A 1 174 ? -38.769 25.750 -0.434 1.00 22.38 ? 174 PHE A N 1 +ATOM 2879 C CA . PHE A 1 174 ? -40.053 26.435 -0.216 1.00 23.83 ? 174 PHE A CA 1 +ATOM 2880 C C . PHE A 1 174 ? -40.457 26.246 1.227 1.00 24.80 ? 174 PHE A C 1 +ATOM 2881 O O . PHE A 1 174 ? -40.860 25.133 1.618 1.00 23.69 ? 174 PHE A O 1 +ATOM 2882 C CB . PHE A 1 174 ? -41.125 25.932 -1.184 1.00 24.35 ? 174 PHE A CB 1 +ATOM 2883 C CG . PHE A 1 174 ? -40.831 26.304 -2.609 1.00 29.64 ? 174 PHE A CG 1 +ATOM 2884 C CD1 . PHE A 1 174 ? -41.254 27.522 -3.130 1.00 37.69 ? 174 PHE A CD1 1 +ATOM 2885 C CD2 . PHE A 1 174 ? -40.082 25.470 -3.386 1.00 33.88 ? 174 PHE A CD2 1 +ATOM 2886 C CE1 . PHE A 1 174 ? -40.980 27.845 -4.461 1.00 35.67 ? 174 PHE A CE1 1 +ATOM 2887 C CE2 . PHE A 1 174 ? -39.817 25.788 -4.701 1.00 35.38 ? 174 PHE A CE2 1 +ATOM 2888 C CZ . PHE A 1 174 ? -40.203 26.988 -5.205 1.00 31.46 ? 174 PHE A CZ 1 +ATOM 2889 H H . PHE A 1 174 ? -38.879 24.851 -0.530 1.00 23.51 ? 174 PHE A H 1 +ATOM 2890 H HA . PHE A 1 174 ? -39.922 27.403 -0.377 1.00 23.83 ? 174 PHE A HA 1 +ATOM 2891 H HB2 . PHE A 1 174 ? -41.186 24.956 -1.110 1.00 25.39 ? 174 PHE A HB2 1 +ATOM 2892 H HB3 . PHE A 1 174 ? -41.987 26.311 -0.925 1.00 25.37 ? 174 PHE A HB3 1 +ATOM 2893 H HD1 . PHE A 1 174 ? -41.766 28.109 -2.596 1.00 34.92 ? 174 PHE A HD1 1 +ATOM 2894 H HD2 . PHE A 1 174 ? -39.789 24.644 -3.035 1.00 33.15 ? 174 PHE A HD2 1 +ATOM 2895 H HE1 . PHE A 1 174 ? -41.258 28.673 -4.819 1.00 34.83 ? 174 PHE A HE1 1 +ATOM 2896 H HE2 . PHE A 1 174 ? -39.293 25.204 -5.226 1.00 33.95 ? 174 PHE A HE2 1 +ATOM 2897 H HZ . PHE A 1 174 ? -40.016 27.195 -6.105 1.00 33.24 ? 174 PHE A HZ 1 +ATOM 2898 N N . HIS A 1 175 ? -40.404 27.336 2.001 1.00 24.46 ? 175 HIS A N 1 +ATOM 2899 C CA . HIS A 1 175 ? -40.614 27.294 3.470 1.00 22.87 ? 175 HIS A CA 1 +ATOM 2900 C C . HIS A 1 175 ? -41.873 28.031 3.850 1.00 24.58 ? 175 HIS A C 1 +ATOM 2901 O O . HIS A 1 175 ? -41.890 29.312 3.750 1.00 26.72 ? 175 HIS A O 1 +ATOM 2902 C CB . HIS A 1 175 ? -39.348 27.836 4.169 1.00 25.82 ? 175 HIS A CB 1 +ATOM 2903 C CG . HIS A 1 175 ? -39.411 27.671 5.650 1.00 23.06 ? 175 HIS A CG 1 +ATOM 2904 N ND1 . HIS A 1 175 ? -38.382 28.086 6.457 1.00 25.14 ? 175 HIS A ND1 1 +ATOM 2905 C CD2 . HIS A 1 175 ? -40.312 27.036 6.444 1.00 24.92 ? 175 HIS A CD2 1 +ATOM 2906 C CE1 . HIS A 1 175 ? -38.649 27.754 7.710 1.00 25.82 ? 175 HIS A CE1 1 +ATOM 2907 N NE2 . HIS A 1 175 ? -39.841 27.110 7.749 1.00 25.27 ? 175 HIS A NE2 1 +ATOM 2908 H H . HIS A 1 175 ? -40.238 28.176 1.690 1.00 24.15 ? 175 HIS A H 1 +ATOM 2909 H HA . HIS A 1 175 ? -40.725 26.351 3.732 1.00 24.03 ? 175 HIS A HA 1 +ATOM 2910 H HB2 . HIS A 1 175 ? -38.560 27.359 3.824 1.00 24.44 ? 175 HIS A HB2 1 +ATOM 2911 H HB3 . HIS A 1 175 ? -39.244 28.789 3.955 1.00 24.44 ? 175 HIS A HB3 1 +ATOM 2912 H HD1 . HIS A 1 175 ? -37.666 28.471 6.257 1.00 26.82 ? 175 HIS A HD1 1 +ATOM 2913 H HD2 . HIS A 1 175 ? -41.116 26.636 6.171 1.00 24.59 ? 175 HIS A HD2 1 +ATOM 2914 H HE1 . HIS A 1 175 ? -38.111 27.959 8.456 1.00 25.49 ? 175 HIS A HE1 1 +ATOM 2915 H HE2 . HIS A 1 175 ? -40.191 26.703 8.487 1.00 23.78 ? 175 HIS A HE2 1 +ATOM 2916 N N . TYR A 1 176 ? -42.953 27.318 4.158 1.00 23.66 ? 176 TYR A N 1 +ATOM 2917 C CA . TYR A 1 176 ? -44.219 27.910 4.644 1.00 25.19 ? 176 TYR A CA 1 +ATOM 2918 C C . TYR A 1 176 ? -44.022 28.194 6.138 1.00 24.98 ? 176 TYR A C 1 +ATOM 2919 O O . TYR A 1 176 ? -43.808 27.271 6.897 1.00 24.78 ? 176 TYR A O 1 +ATOM 2920 C CB . TYR A 1 176 ? -45.426 27.010 4.368 1.00 26.12 ? 176 TYR A CB 1 +ATOM 2921 C CG . TYR A 1 176 ? -46.773 27.643 4.645 1.00 26.01 ? 176 TYR A CG 1 +ATOM 2922 C CD1 . TYR A 1 176 ? -47.356 28.528 3.738 1.00 27.97 ? 176 TYR A CD1 1 +ATOM 2923 C CD2 . TYR A 1 176 ? -47.421 27.456 5.854 1.00 29.22 ? 176 TYR A CD2 1 +ATOM 2924 C CE1 . TYR A 1 176 ? -48.593 29.114 3.977 1.00 30.11 ? 176 TYR A CE1 1 +ATOM 2925 C CE2 . TYR A 1 176 ? -48.657 28.029 6.109 1.00 32.90 ? 176 TYR A CE2 1 +ATOM 2926 C CZ . TYR A 1 176 ? -49.241 28.879 5.176 1.00 34.78 ? 176 TYR A CZ 1 +ATOM 2927 O OH . TYR A 1 176 ? -50.466 29.438 5.411 1.00 34.08 ? 176 TYR A OH 1 +ATOM 2928 H H . TYR A 1 176 ? -42.992 26.410 4.092 1.00 24.23 ? 176 TYR A H 1 +ATOM 2929 H HA . TYR A 1 176 ? -44.360 28.773 4.178 1.00 25.04 ? 176 TYR A HA 1 +ATOM 2930 H HB2 . TYR A 1 176 ? -45.395 26.736 3.428 1.00 25.87 ? 176 TYR A HB2 1 +ATOM 2931 H HB3 . TYR A 1 176 ? -45.339 26.202 4.916 1.00 25.87 ? 176 TYR A HB3 1 +ATOM 2932 H HD1 . TYR A 1 176 ? -46.930 28.684 2.911 1.00 28.20 ? 176 TYR A HD1 1 +ATOM 2933 H HD2 . TYR A 1 176 ? -47.047 26.870 6.491 1.00 29.32 ? 176 TYR A HD2 1 +ATOM 2934 H HE1 . TYR A 1 176 ? -48.983 29.681 3.331 1.00 30.53 ? 176 TYR A HE1 1 +ATOM 2935 H HE2 . TYR A 1 176 ? -49.096 27.857 6.926 1.00 32.12 ? 176 TYR A HE2 1 +ATOM 2936 H HH . TYR A 1 176 ? -50.669 29.846 4.696 1.00 32.60 ? 176 TYR A HH 1 +ATOM 2937 N N . THR A 1 177 ? -44.025 29.465 6.535 1.00 27.76 ? 177 THR A N 1 +ATOM 2938 C CA . THR A 1 177 ? -43.535 29.902 7.892 1.00 29.38 ? 177 THR A CA 1 +ATOM 2939 C C . THR A 1 177 ? -44.654 30.314 8.857 1.00 33.51 ? 177 THR A C 1 +ATOM 2940 O O . THR A 1 177 ? -44.326 30.596 10.019 1.00 35.90 ? 177 THR A O 1 +ATOM 2941 C CB . THR A 1 177 ? -42.558 31.089 7.774 1.00 28.32 ? 177 THR A CB 1 +ATOM 2942 O OG1 . THR A 1 177 ? -43.249 32.093 7.028 1.00 28.72 ? 177 THR A OG1 1 +ATOM 2943 C CG2 . THR A 1 177 ? -41.270 30.731 7.066 1.00 28.72 ? 177 THR A CG2 1 +ATOM 2944 H H . THR A 1 177 ? -44.323 30.160 6.022 1.00 27.44 ? 177 THR A H 1 +ATOM 2945 H HA . THR A 1 177 ? -43.047 29.142 8.296 1.00 29.57 ? 177 THR A HA 1 +ATOM 2946 H HB . THR A 1 177 ? -42.352 31.431 8.679 1.00 28.69 ? 177 THR A HB 1 +ATOM 2947 H HG1 . THR A 1 177 ? -42.662 32.723 6.958 1.00 30.14 ? 177 THR A HG1 1 +ATOM 2948 H HG21 . THR A 1 177 ? -40.826 29.988 7.545 1.00 28.59 ? 177 THR A HG21 1 +ATOM 2949 H HG22 . THR A 1 177 ? -40.668 31.516 7.050 1.00 28.59 ? 177 THR A HG22 1 +ATOM 2950 H HG23 . THR A 1 177 ? -41.469 30.450 6.139 1.00 28.59 ? 177 THR A HG23 1 +ATOM 2951 N N . THR A 1 178 ? -45.918 30.276 8.466 1.00 32.10 ? 178 THR A N 1 +ATOM 2952 C CA . THR A 1 178 ? -47.038 30.862 9.239 1.00 33.44 ? 178 THR A CA 1 +ATOM 2953 C C . THR A 1 178 ? -48.090 29.827 9.626 1.00 37.19 ? 178 THR A C 1 +ATOM 2954 O O . THR A 1 178 ? -49.216 30.261 10.048 1.00 36.21 ? 178 THR A O 1 +ATOM 2955 C CB . THR A 1 178 ? -47.631 32.042 8.451 1.00 38.77 ? 178 THR A CB 1 +ATOM 2956 O OG1 . THR A 1 178 ? -48.013 31.620 7.135 1.00 39.45 ? 178 THR A OG1 1 +ATOM 2957 C CG2 . THR A 1 178 ? -46.623 33.170 8.327 1.00 37.20 ? 178 THR A CG2 1 +ATOM 2958 H H . THR A 1 178 ? -46.194 29.887 7.686 1.00 32.73 ? 178 THR A H 1 +ATOM 2959 H HA . THR A 1 178 ? -46.658 31.225 10.077 1.00 34.83 ? 178 THR A HA 1 +ATOM 2960 H HB . THR A 1 178 ? -48.428 32.375 8.931 1.00 37.52 ? 178 THR A HB 1 +ATOM 2961 H HG1 . THR A 1 178 ? -48.333 32.171 6.744 1.00 37.88 ? 178 THR A HG1 1 +ATOM 2962 H HG21 . THR A 1 178 ? -46.361 33.481 9.228 1.00 37.68 ? 178 THR A HG21 1 +ATOM 2963 H HG22 . THR A 1 178 ? -47.027 33.920 7.825 1.00 37.68 ? 178 THR A HG22 1 +ATOM 2964 H HG23 . THR A 1 178 ? -45.822 32.846 7.845 1.00 37.67 ? 178 THR A HG23 1 +ATOM 2965 N N . TRP A 1 179 ? -47.830 28.510 9.515 1.00 31.76 ? 179 TRP A N 1 +ATOM 2966 C CA . TRP A 1 179 ? -48.832 27.551 10.053 1.00 30.28 ? 179 TRP A CA 1 +ATOM 2967 C C . TRP A 1 179 ? -48.871 27.781 11.573 1.00 33.14 ? 179 TRP A C 1 +ATOM 2968 O O . TRP A 1 179 ? -47.825 27.771 12.220 1.00 34.59 ? 179 TRP A O 1 +ATOM 2969 C CB . TRP A 1 179 ? -48.493 26.094 9.721 1.00 31.01 ? 179 TRP A CB 1 +ATOM 2970 C CG . TRP A 1 179 ? -49.624 25.130 9.920 1.00 30.77 ? 179 TRP A CG 1 +ATOM 2971 C CD1 . TRP A 1 179 ? -50.206 24.775 11.107 1.00 31.47 ? 179 TRP A CD1 1 +ATOM 2972 C CD2 . TRP A 1 179 ? -50.335 24.384 8.909 1.00 27.63 ? 179 TRP A CD2 1 +ATOM 2973 N NE1 . TRP A 1 179 ? -51.195 23.836 10.906 1.00 31.46 ? 179 TRP A NE1 1 +ATOM 2974 C CE2 . TRP A 1 179 ? -51.327 23.621 9.558 1.00 29.33 ? 179 TRP A CE2 1 +ATOM 2975 C CE3 . TRP A 1 179 ? -50.245 24.315 7.513 1.00 33.19 ? 179 TRP A CE3 1 +ATOM 2976 C CZ2 . TRP A 1 179 ? -52.183 22.746 8.871 1.00 31.93 ? 179 TRP A CZ2 1 +ATOM 2977 C CZ3 . TRP A 1 179 ? -51.095 23.462 6.834 1.00 33.58 ? 179 TRP A CZ3 1 +ATOM 2978 C CH2 . TRP A 1 179 ? -52.041 22.686 7.496 1.00 33.69 ? 179 TRP A CH2 1 +ATOM 2979 H H . TRP A 1 179 ? -47.088 28.145 9.135 1.00 32.59 ? 179 TRP A H 1 +ATOM 2980 H HA . TRP A 1 179 ? -49.709 27.765 9.661 1.00 31.26 ? 179 TRP A HA 1 +ATOM 2981 H HB2 . TRP A 1 179 ? -48.201 26.053 8.788 1.00 30.78 ? 179 TRP A HB2 1 +ATOM 2982 H HB3 . TRP A 1 179 ? -47.738 25.820 10.282 1.00 30.78 ? 179 TRP A HB3 1 +ATOM 2983 H HD1 . TRP A 1 179 ? -49.942 25.093 11.953 1.00 31.35 ? 179 TRP A HD1 1 +ATOM 2984 H HE1 . TRP A 1 179 ? -51.699 23.488 11.530 1.00 31.08 ? 179 TRP A HE1 1 +ATOM 2985 H HE3 . TRP A 1 179 ? -49.594 24.817 7.049 1.00 31.85 ? 179 TRP A HE3 1 +ATOM 2986 H HZ2 . TRP A 1 179 ? -52.827 22.231 9.326 1.00 31.68 ? 179 TRP A HZ2 1 +ATOM 2987 H HZ3 . TRP A 1 179 ? -51.035 23.406 5.894 1.00 33.21 ? 179 TRP A HZ3 1 +ATOM 2988 H HH2 . TRP A 1 179 ? -52.619 22.137 6.996 1.00 32.99 ? 179 TRP A HH2 1 +ATOM 2989 N N . PRO A 1 180 ? -50.048 27.969 12.196 1.00 33.62 ? 180 PRO A N 1 +ATOM 2990 C CA . PRO A 1 180 ? -50.084 28.239 13.651 1.00 32.37 ? 180 PRO A CA 1 +ATOM 2991 C C . PRO A 1 180 ? -49.621 27.067 14.528 1.00 32.26 ? 180 PRO A C 1 +ATOM 2992 O O . PRO A 1 180 ? -49.772 25.884 14.198 1.00 31.38 ? 180 PRO A O 1 +ATOM 2993 C CB . PRO A 1 180 ? -51.551 28.629 13.858 1.00 36.38 ? 180 PRO A CB 1 +ATOM 2994 C CG . PRO A 1 180 ? -52.283 27.823 12.785 1.00 40.43 ? 180 PRO A CG 1 +ATOM 2995 C CD . PRO A 1 180 ? -51.376 27.946 11.571 1.00 35.12 ? 180 PRO A CD 1 +ATOM 2996 H HA . PRO A 1 180 ? -49.518 29.029 13.839 1.00 33.32 ? 180 PRO A HA 1 +ATOM 2997 H HB2 . PRO A 1 180 ? -51.860 28.383 14.756 1.00 36.27 ? 180 PRO A HB2 1 +ATOM 2998 H HB3 . PRO A 1 180 ? -51.683 29.592 13.726 1.00 36.28 ? 180 PRO A HB3 1 +ATOM 2999 H HG2 . PRO A 1 180 ? -52.385 26.888 13.055 1.00 38.15 ? 180 PRO A HG2 1 +ATOM 3000 H HG3 . PRO A 1 180 ? -53.167 28.202 12.602 1.00 38.15 ? 180 PRO A HG3 1 +ATOM 3001 H HD2 . PRO A 1 180 ? -51.476 27.181 10.974 1.00 35.90 ? 180 PRO A HD2 1 +ATOM 3002 H HD3 . PRO A 1 180 ? -51.550 28.767 11.076 1.00 35.92 ? 180 PRO A HD3 1 +ATOM 3003 N N . ASP A 1 181 ? -49.058 27.396 15.714 1.00 37.10 ? 181 ASP A N 1 +ATOM 3004 C CA . ASP A 1 181 ? -48.563 26.369 16.670 1.00 36.34 ? 181 ASP A CA 1 +ATOM 3005 C C . ASP A 1 181 ? -49.710 25.399 17.035 1.00 32.62 ? 181 ASP A C 1 +ATOM 3006 O O . ASP A 1 181 ? -49.404 24.220 17.185 1.00 33.93 ? 181 ASP A O 1 +ATOM 3007 C CB . ASP A 1 181 ? -47.983 27.014 17.947 1.00 36.50 ? 181 ASP A CB 1 +ATOM 3008 C CG . ASP A 1 181 ? -46.517 27.415 17.922 1.00 48.26 ? 181 ASP A CG 1 +ATOM 3009 O OD1 . ASP A 1 181 ? -45.889 27.339 16.852 1.00 41.21 ? 181 ASP A OD1 1 +ATOM 3010 O OD2 . ASP A 1 181 ? -45.978 27.769 19.018 1.00 40.98 ? 181 ASP A OD2 1 +ATOM 3011 H H . ASP A 1 181 ? -48.950 28.257 15.991 1.00 35.72 ? 181 ASP A H 1 +ATOM 3012 H HA . ASP A 1 181 ? -47.847 25.855 16.227 1.00 35.77 ? 181 ASP A HA 1 +ATOM 3013 H HB2 . ASP A 1 181 ? -48.506 27.816 18.153 1.00 38.93 ? 181 ASP A HB2 1 +ATOM 3014 H HB3 . ASP A 1 181 ? -48.101 26.385 18.688 1.00 38.93 ? 181 ASP A HB3 1 +ATOM 3015 N N . PHE A 1 182 ? -50.966 25.863 17.191 1.00 36.19 ? 182 PHE A N 1 +ATOM 3016 C CA . PHE A 1 182 ? -52.165 25.001 17.467 1.00 39.32 ? 182 PHE A CA 1 +ATOM 3017 C C . PHE A 1 182 ? -53.226 25.148 16.349 1.00 39.08 ? 182 PHE A C 1 +ATOM 3018 O O . PHE A 1 182 ? -53.371 26.219 15.750 1.00 39.31 ? 182 PHE A O 1 +ATOM 3019 C CB . PHE A 1 182 ? -52.862 25.292 18.813 1.00 38.76 ? 182 PHE A CB 1 +ATOM 3020 C CG . PHE A 1 182 ? -52.042 24.926 20.035 1.00 40.63 ? 182 PHE A CG 1 +ATOM 3021 C CD1 . PHE A 1 182 ? -52.023 23.621 20.535 1.00 44.34 ? 182 PHE A CD1 1 +ATOM 3022 C CD2 . PHE A 1 182 ? -51.234 25.872 20.650 1.00 46.24 ? 182 PHE A CD2 1 +ATOM 3023 C CE1 . PHE A 1 182 ? -51.233 23.281 21.630 1.00 50.13 ? 182 PHE A CE1 1 +ATOM 3024 C CE2 . PHE A 1 182 ? -50.439 25.538 21.745 1.00 42.39 ? 182 PHE A CE2 1 +ATOM 3025 C CZ . PHE A 1 182 ? -50.433 24.243 22.223 1.00 42.45 ? 182 PHE A CZ 1 +ATOM 3026 H H . PHE A 1 182 ? -51.179 26.747 17.144 1.00 36.02 ? 182 PHE A H 1 +ATOM 3027 H HA . PHE A 1 182 ? -51.867 24.056 17.477 1.00 38.53 ? 182 PHE A HA 1 +ATOM 3028 H HB2 . PHE A 1 182 ? -53.077 26.247 18.851 1.00 39.32 ? 182 PHE A HB2 1 +ATOM 3029 H HB3 . PHE A 1 182 ? -53.706 24.794 18.839 1.00 39.32 ? 182 PHE A HB3 1 +ATOM 3030 H HD1 . PHE A 1 182 ? -52.554 22.959 20.121 1.00 44.60 ? 182 PHE A HD1 1 +ATOM 3031 H HD2 . PHE A 1 182 ? -51.220 26.755 20.316 1.00 43.96 ? 182 PHE A HD2 1 +ATOM 3032 H HE1 . PHE A 1 182 ? -51.237 22.397 21.961 1.00 46.50 ? 182 PHE A HE1 1 +ATOM 3033 H HE2 . PHE A 1 182 ? -49.902 26.197 22.156 1.00 43.33 ? 182 PHE A HE2 1 +ATOM 3034 H HZ . PHE A 1 182 ? -49.911 24.022 22.977 1.00 44.07 ? 182 PHE A HZ 1 +ATOM 3035 N N . GLY A 1 183 ? -53.941 24.067 16.063 1.00 39.43 ? 183 GLY A N 1 +ATOM 3036 C CA . GLY A 1 183 ? -54.996 24.051 15.028 1.00 41.18 ? 183 GLY A CA 1 +ATOM 3037 C C . GLY A 1 183 ? -54.480 24.232 13.588 1.00 36.13 ? 183 GLY A C 1 +ATOM 3038 O O . GLY A 1 183 ? -53.353 23.820 13.267 1.00 32.96 ? 183 GLY A O 1 +ATOM 3039 H H . GLY A 1 183 ? -53.819 23.272 16.491 1.00 39.75 ? 183 GLY A H 1 +ATOM 3040 H HA2 . GLY A 1 183 ? -55.482 23.191 15.088 1.00 39.56 ? 183 GLY A HA2 1 +ATOM 3041 H HA3 . GLY A 1 183 ? -55.644 24.772 15.230 1.00 39.53 ? 183 GLY A HA3 1 +ATOM 3042 N N . VAL A 1 184 ? -55.343 24.765 12.724 1.00 36.17 ? 184 VAL A N 1 +ATOM 3043 C CA . VAL A 1 184 ? -55.112 24.899 11.251 1.00 39.00 ? 184 VAL A CA 1 +ATOM 3044 C C . VAL A 1 184 ? -55.361 26.353 10.905 1.00 37.60 ? 184 VAL A C 1 +ATOM 3045 O O . VAL A 1 184 ? -55.976 27.054 11.711 1.00 37.91 ? 184 VAL A O 1 +ATOM 3046 C CB . VAL A 1 184 ? -56.032 23.947 10.459 1.00 37.32 ? 184 VAL A CB 1 +ATOM 3047 C CG1 . VAL A 1 184 ? -55.865 22.499 10.913 1.00 34.68 ? 184 VAL A CG1 1 +ATOM 3048 C CG2 . VAL A 1 184 ? -57.500 24.349 10.568 1.00 40.25 ? 184 VAL A CG2 1 +ATOM 3049 H H . VAL A 1 184 ? -56.151 25.092 12.989 1.00 36.84 ? 184 VAL A H 1 +ATOM 3050 H HA . VAL A 1 184 ? -54.184 24.681 11.056 1.00 37.84 ? 184 VAL A HA 1 +ATOM 3051 H HB . VAL A 1 184 ? -55.770 24.001 9.506 1.00 37.65 ? 184 VAL A HB 1 +ATOM 3052 H HG11 . VAL A 1 184 ? -54.920 22.265 10.916 1.00 35.47 ? 184 VAL A HG11 1 +ATOM 3053 H HG12 . VAL A 1 184 ? -56.342 21.910 10.302 1.00 35.47 ? 184 VAL A HG12 1 +ATOM 3054 H HG13 . VAL A 1 184 ? -56.227 22.395 11.810 1.00 35.47 ? 184 VAL A HG13 1 +ATOM 3055 H HG21 . VAL A 1 184 ? -57.756 24.401 11.505 1.00 39.31 ? 184 VAL A HG21 1 +ATOM 3056 H HG22 . VAL A 1 184 ? -58.052 23.684 10.120 1.00 39.30 ? 184 VAL A HG22 1 +ATOM 3057 H HG23 . VAL A 1 184 ? -57.635 25.215 10.146 1.00 39.32 ? 184 VAL A HG23 1 +ATOM 3058 N N . PRO A 1 185 ? -54.873 26.876 9.761 1.00 38.15 ? 185 PRO A N 1 +ATOM 3059 C CA . PRO A 1 185 ? -55.171 28.265 9.394 1.00 39.81 ? 185 PRO A CA 1 +ATOM 3060 C C . PRO A 1 185 ? -56.691 28.492 9.248 1.00 46.85 ? 185 PRO A C 1 +ATOM 3061 O O . PRO A 1 185 ? -57.461 27.573 8.944 1.00 40.79 ? 185 PRO A O 1 +ATOM 3062 C CB . PRO A 1 185 ? -54.397 28.483 8.081 1.00 35.43 ? 185 PRO A CB 1 +ATOM 3063 C CG . PRO A 1 185 ? -53.357 27.341 8.021 1.00 35.16 ? 185 PRO A CG 1 +ATOM 3064 C CD . PRO A 1 185 ? -54.002 26.193 8.773 1.00 36.29 ? 185 PRO A CD 1 +ATOM 3065 H HA . PRO A 1 185 ? -54.807 28.869 10.089 1.00 39.86 ? 185 PRO A HA 1 +ATOM 3066 H HB2 . PRO A 1 185 ? -55.001 28.440 7.309 1.00 36.37 ? 185 PRO A HB2 1 +ATOM 3067 H HB3 . PRO A 1 185 ? -53.951 29.357 8.081 1.00 36.35 ? 185 PRO A HB3 1 +ATOM 3068 H HG2 . PRO A 1 185 ? -53.170 27.088 7.094 1.00 35.48 ? 185 PRO A HG2 1 +ATOM 3069 H HG3 . PRO A 1 185 ? -52.520 27.610 8.451 1.00 35.48 ? 185 PRO A HG3 1 +ATOM 3070 H HD2 . PRO A 1 185 ? -54.526 25.630 8.173 1.00 36.44 ? 185 PRO A HD2 1 +ATOM 3071 H HD3 . PRO A 1 185 ? -53.329 25.645 9.216 1.00 36.44 ? 185 PRO A HD3 1 +ATOM 3072 N N . GLU A 1 186 ? -57.134 29.714 9.523 1.00 48.13 ? 186 GLU A N 1 +ATOM 3073 C CA . GLU A 1 186 ? -58.570 30.079 9.436 1.00 52.19 ? 186 GLU A CA 1 +ATOM 3074 C C . GLU A 1 186 ? -59.047 30.110 7.976 1.00 45.25 ? 186 GLU A C 1 +ATOM 3075 O O . GLU A 1 186 ? -60.198 29.695 7.724 1.00 47.31 ? 186 GLU A O 1 +ATOM 3076 C CB . GLU A 1 186 ? -58.792 31.446 10.080 1.00 60.75 ? 186 GLU A CB 1 +ATOM 3077 C CG . GLU A 1 186 ? -60.260 31.788 10.204 1.00 71.00 ? 186 GLU A CG 1 +ATOM 3078 C CD . GLU A 1 186 ? -60.574 32.802 11.295 1.00 82.06 ? 186 GLU A CD 1 +ATOM 3079 O OE1 . GLU A 1 186 ? -59.667 33.124 12.104 1.00 83.73 ? 186 GLU A OE1 1 +ATOM 3080 O OE2 . GLU A 1 186 ? -61.732 33.263 11.336 1.00 91.15 ? 186 GLU A OE2 1 +ATOM 3081 H H . GLU A 1 186 ? -56.585 30.396 9.776 1.00 48.75 ? 186 GLU A H 1 +ATOM 3082 H HA . GLU A 1 186 ? -59.093 29.405 9.928 1.00 51.50 ? 186 GLU A HA 1 +ATOM 3083 H HB2 . GLU A 1 186 ? -58.379 31.446 10.968 1.00 60.84 ? 186 GLU A HB2 1 +ATOM 3084 H HB3 . GLU A 1 186 ? -58.346 32.129 9.535 1.00 60.77 ? 186 GLU A HB3 1 +ATOM 3085 H HG2 . GLU A 1 186 ? -60.578 32.145 9.348 1.00 70.72 ? 186 GLU A HG2 1 +ATOM 3086 H HG3 . GLU A 1 186 ? -60.765 30.967 10.389 1.00 70.68 ? 186 GLU A HG3 1 +ATOM 3087 N N . SER A 1 187 ? -58.227 30.625 7.069 1.00 43.64 ? 187 SER A N 1 +ATOM 3088 C CA . SER A 1 187 ? -58.474 30.643 5.605 1.00 43.42 ? 187 SER A CA 1 +ATOM 3089 C C . SER A 1 187 ? -57.383 29.842 4.883 1.00 43.70 ? 187 SER A C 1 +ATOM 3090 O O . SER A 1 187 ? -56.214 29.946 5.244 1.00 40.15 ? 187 SER A O 1 +ATOM 3091 C CB . SER A 1 187 ? -58.499 32.064 5.125 1.00 44.07 ? 187 SER A CB 1 +ATOM 3092 O OG . SER A 1 187 ? -58.266 32.150 3.729 1.00 42.26 ? 187 SER A OG 1 +ATOM 3093 H H . SER A 1 187 ? -57.426 31.010 7.286 1.00 43.97 ? 187 SER A H 1 +ATOM 3094 H HA . SER A 1 187 ? -59.352 30.224 5.426 1.00 43.64 ? 187 SER A HA 1 +ATOM 3095 H HB2 . SER A 1 187 ? -59.382 32.460 5.332 1.00 43.49 ? 187 SER A HB2 1 +ATOM 3096 H HB3 . SER A 1 187 ? -57.810 32.586 5.604 1.00 43.49 ? 187 SER A HB3 1 +ATOM 3097 H HG . SER A 1 187 ? -58.289 32.945 3.406 1.00 39.90 ? 187 SER A HG 1 +ATOM 3098 N N . PRO A 1 188 ? -57.702 29.123 3.776 1.00 40.75 ? 188 PRO A N 1 +ATOM 3099 C CA . PRO A 1 188 ? -56.689 28.380 3.040 1.00 38.54 ? 188 PRO A CA 1 +ATOM 3100 C C . PRO A 1 188 ? -56.003 29.237 1.983 1.00 37.41 ? 188 PRO A C 1 +ATOM 3101 O O . PRO A 1 188 ? -55.188 28.691 1.241 1.00 33.09 ? 188 PRO A O 1 +ATOM 3102 C CB . PRO A 1 188 ? -57.531 27.278 2.367 1.00 41.12 ? 188 PRO A CB 1 +ATOM 3103 C CG . PRO A 1 188 ? -58.832 28.000 2.005 1.00 39.58 ? 188 PRO A CG 1 +ATOM 3104 C CD . PRO A 1 188 ? -59.053 28.909 3.215 1.00 42.24 ? 188 PRO A CD 1 +ATOM 3105 H HA . PRO A 1 188 ? -56.030 27.980 3.661 1.00 39.22 ? 188 PRO A HA 1 +ATOM 3106 H HB2 . PRO A 1 188 ? -57.087 26.930 1.564 1.00 40.11 ? 188 PRO A HB2 1 +ATOM 3107 H HB3 . PRO A 1 188 ? -57.701 26.536 2.985 1.00 40.13 ? 188 PRO A HB3 1 +ATOM 3108 H HG2 . PRO A 1 188 ? -58.732 28.522 1.183 1.00 40.54 ? 188 PRO A HG2 1 +ATOM 3109 H HG3 . PRO A 1 188 ? -59.572 27.367 1.899 1.00 40.55 ? 188 PRO A HG3 1 +ATOM 3110 H HD2 . PRO A 1 188 ? -59.453 29.756 2.944 1.00 41.25 ? 188 PRO A HD2 1 +ATOM 3111 H HD3 . PRO A 1 188 ? -59.636 28.481 3.869 1.00 41.25 ? 188 PRO A HD3 1 +ATOM 3112 N N . ALA A 1 189 ? -56.274 30.547 1.955 1.00 35.69 ? 189 ALA A N 1 +ATOM 3113 C CA . ALA A 1 189 ? -55.802 31.416 0.857 1.00 35.14 ? 189 ALA A CA 1 +ATOM 3114 C C . ALA A 1 189 ? -54.284 31.403 0.790 1.00 33.21 ? 189 ALA A C 1 +ATOM 3115 O O . ALA A 1 189 ? -53.726 31.283 -0.318 1.00 31.20 ? 189 ALA A O 1 +ATOM 3116 C CB . ALA A 1 189 ? -56.357 32.834 0.966 1.00 36.83 ? 189 ALA A CB 1 +ATOM 3117 H H . ALA A 1 189 ? -56.752 30.995 2.585 1.00 35.99 ? 189 ALA A H 1 +ATOM 3118 H HA . ALA A 1 189 ? -56.137 31.030 0.014 1.00 35.17 ? 189 ALA A HA 1 +ATOM 3119 H HB1 . ALA A 1 189 ? -56.022 33.371 0.229 1.00 36.30 ? 189 ALA A HB1 1 +ATOM 3120 H HB2 . ALA A 1 189 ? -57.328 32.807 0.931 1.00 36.30 ? 189 ALA A HB2 1 +ATOM 3121 H HB3 . ALA A 1 189 ? -56.075 33.229 1.808 1.00 36.30 ? 189 ALA A HB3 1 +ATOM 3122 N N . SER A 1 190 ? -53.593 31.603 1.913 1.00 35.22 ? 190 SER A N 1 +ATOM 3123 C CA . SER A 1 190 ? -52.110 31.703 1.872 1.00 31.57 ? 190 SER A CA 1 +ATOM 3124 C C . SER A 1 190 ? -51.481 30.322 1.582 1.00 27.90 ? 190 SER A C 1 +ATOM 3125 O O . SER A 1 190 ? -50.525 30.268 0.864 1.00 28.19 ? 190 SER A O 1 +ATOM 3126 C CB . SER A 1 190 ? -51.568 32.291 3.152 1.00 37.34 ? 190 SER A CB 1 +ATOM 3127 O OG . SER A 1 190 ? -51.935 31.495 4.248 1.00 42.83 ? 190 SER A OG 1 +ATOM 3128 H H . SER A 1 190 ? -53.951 31.694 2.749 1.00 33.86 ? 190 SER A H 1 +ATOM 3129 H HA . SER A 1 190 ? -51.868 32.310 1.130 1.00 32.49 ? 190 SER A HA 1 +ATOM 3130 H HB2 . SER A 1 190 ? -50.583 32.355 3.099 1.00 37.07 ? 190 SER A HB2 1 +ATOM 3131 H HB3 . SER A 1 190 ? -51.933 33.203 3.273 1.00 37.07 ? 190 SER A HB3 1 +ATOM 3132 H HG . SER A 1 190 ? -51.700 31.651 4.951 1.00 39.37 ? 190 SER A HG 1 +ATOM 3133 N N . PHE A 1 191 ? -52.058 29.240 2.076 1.00 31.16 ? 191 PHE A N 1 +ATOM 3134 C CA . PHE A 1 191 ? -51.600 27.850 1.765 1.00 30.18 ? 191 PHE A CA 1 +ATOM 3135 C C . PHE A 1 191 ? -51.720 27.547 0.252 1.00 29.91 ? 191 PHE A C 1 +ATOM 3136 O O . PHE A 1 191 ? -50.773 27.049 -0.332 1.00 28.22 ? 191 PHE A O 1 +ATOM 3137 C CB . PHE A 1 191 ? -52.404 26.838 2.576 1.00 31.67 ? 191 PHE A CB 1 +ATOM 3138 C CG . PHE A 1 191 ? -51.853 25.427 2.552 1.00 32.37 ? 191 PHE A CG 1 +ATOM 3139 C CD1 . PHE A 1 191 ? -50.648 25.118 3.160 1.00 36.97 ? 191 PHE A CD1 1 +ATOM 3140 C CD2 . PHE A 1 191 ? -52.529 24.440 1.878 1.00 37.47 ? 191 PHE A CD2 1 +ATOM 3141 C CE1 . PHE A 1 191 ? -50.147 23.823 3.137 1.00 43.44 ? 191 PHE A CE1 1 +ATOM 3142 C CE2 . PHE A 1 191 ? -52.032 23.150 1.842 1.00 37.72 ? 191 PHE A CE2 1 +ATOM 3143 C CZ . PHE A 1 191 ? -50.865 22.838 2.500 1.00 37.80 ? 191 PHE A CZ 1 +ATOM 3144 H H . PHE A 1 191 ? -52.773 29.260 2.641 1.00 30.15 ? 191 PHE A H 1 +ATOM 3145 H HA . PHE A 1 191 ? -50.646 27.771 2.022 1.00 30.60 ? 191 PHE A HA 1 +ATOM 3146 H HB2 . PHE A 1 191 ? -52.436 27.145 3.506 1.00 31.48 ? 191 PHE A HB2 1 +ATOM 3147 H HB3 . PHE A 1 191 ? -53.322 26.827 2.234 1.00 31.50 ? 191 PHE A HB3 1 +ATOM 3148 H HD1 . PHE A 1 191 ? -50.177 25.792 3.625 1.00 37.20 ? 191 PHE A HD1 1 +ATOM 3149 H HD2 . PHE A 1 191 ? -53.348 24.640 1.452 1.00 36.36 ? 191 PHE A HD2 1 +ATOM 3150 H HE1 . PHE A 1 191 ? -49.337 23.616 3.575 1.00 40.10 ? 191 PHE A HE1 1 +ATOM 3151 H HE2 . PHE A 1 191 ? -52.517 22.472 1.399 1.00 37.62 ? 191 PHE A HE2 1 +ATOM 3152 H HZ . PHE A 1 191 ? -50.521 21.960 2.455 1.00 38.72 ? 191 PHE A HZ 1 +ATOM 3153 N N . LEU A 1 192 ? -52.903 27.775 -0.327 0.52 31.19 ? 192 LEU A N 1 +ATOM 3154 C CA . LEU A 1 192 ? -53.134 27.558 -1.784 0.52 32.25 ? 192 LEU A CA 1 +ATOM 3155 C C . LEU A 1 192 ? -52.141 28.416 -2.579 0.52 30.40 ? 192 LEU A C 1 +ATOM 3156 O O . LEU A 1 192 ? -51.547 27.878 -3.509 0.52 33.19 ? 192 LEU A O 1 +ATOM 3157 C CB . LEU A 1 192 ? -54.592 27.859 -2.158 0.52 32.90 ? 192 LEU A CB 1 +ATOM 3158 C CG . LEU A 1 192 ? -55.611 26.801 -1.721 0.52 35.54 ? 192 LEU A CG 1 +ATOM 3159 C CD1 . LEU A 1 192 ? -56.992 27.411 -1.550 0.52 35.94 ? 192 LEU A CD1 1 +ATOM 3160 C CD2 . LEU A 1 192 ? -55.662 25.644 -2.704 0.52 36.30 ? 192 LEU A CD2 1 +ATOM 3161 H H . LEU A 1 192 ? -53.632 28.073 0.133 0.52 31.14 ? 192 LEU A H 1 +ATOM 3162 H HA . LEU A 1 192 ? -52.945 26.611 -1.980 0.52 31.81 ? 192 LEU A HA 1 +ATOM 3163 H HB2 . LEU A 1 192 ? -54.843 28.717 -1.760 0.52 33.35 ? 192 LEU A HB2 1 +ATOM 3164 H HB3 . LEU A 1 192 ? -54.646 27.958 -3.130 0.52 33.35 ? 192 LEU A HB3 1 +ATOM 3165 H HG . LEU A 1 192 ? -55.324 26.444 -0.845 0.52 35.24 ? 192 LEU A HG 1 +ATOM 3166 H HD11 . LEU A 1 192 ? -56.964 28.089 -0.853 0.52 35.82 ? 192 LEU A HD11 1 +ATOM 3167 H HD12 . LEU A 1 192 ? -57.625 26.715 -1.300 0.52 35.82 ? 192 LEU A HD12 1 +ATOM 3168 H HD13 . LEU A 1 192 ? -57.274 27.818 -2.388 0.52 35.82 ? 192 LEU A HD13 1 +ATOM 3169 H HD21 . LEU A 1 192 ? -55.950 25.970 -3.575 0.52 36.08 ? 192 LEU A HD21 1 +ATOM 3170 H HD22 . LEU A 1 192 ? -56.291 24.974 -2.386 0.52 36.08 ? 192 LEU A HD22 1 +ATOM 3171 H HD23 . LEU A 1 192 ? -54.778 25.246 -2.784 0.52 36.08 ? 192 LEU A HD23 1 +ATOM 3172 N N . ASN A 1 193 ? -51.920 29.689 -2.214 0.52 31.58 ? 193 ASN A N 1 +ATOM 3173 C CA . ASN A 1 193 ? -50.923 30.541 -2.927 0.52 33.25 ? 193 ASN A CA 1 +ATOM 3174 C C . ASN A 1 193 ? -49.525 29.915 -2.828 0.52 32.43 ? 193 ASN A C 1 +ATOM 3175 O O . ASN A 1 193 ? -48.747 30.021 -3.812 0.52 32.00 ? 193 ASN A O 1 +ATOM 3176 C CB . ASN A 1 193 ? -50.866 31.980 -2.409 0.52 38.59 ? 193 ASN A CB 1 +ATOM 3177 C CG . ASN A 1 193 ? -49.743 32.790 -3.031 0.52 44.83 ? 193 ASN A CG 1 +ATOM 3178 O OD1 . ASN A 1 193 ? -49.483 32.701 -4.236 0.52 46.74 ? 193 ASN A OD1 1 +ATOM 3179 N ND2 . ASN A 1 193 ? -49.070 33.597 -2.224 0.52 50.63 ? 193 ASN A ND2 1 +ATOM 3180 H H . ASN A 1 193 ? -52.353 30.098 -1.525 0.52 31.70 ? 193 ASN A H 1 +ATOM 3181 H HA . ASN A 1 193 ? -51.180 30.578 -3.878 0.52 33.72 ? 193 ASN A HA 1 +ATOM 3182 H HB2 . ASN A 1 193 ? -51.720 32.419 -2.600 0.52 38.62 ? 193 ASN A HB2 1 +ATOM 3183 H HB3 . ASN A 1 193 ? -50.747 31.961 -1.437 0.52 38.66 ? 193 ASN A HB3 1 +ATOM 3184 H HD21 . ASN A 1 193 ? -48.397 34.076 -2.540 0.52 48.77 ? 193 ASN A HD21 1 +ATOM 3185 H HD22 . ASN A 1 193 ? -49.291 33.659 -1.370 0.52 48.72 ? 193 ASN A HD22 1 +ATOM 3186 N N . PHE A 1 194 ? -49.171 29.352 -1.669 0.52 29.63 ? 194 PHE A N 1 +ATOM 3187 C CA . PHE A 1 194 ? -47.860 28.683 -1.458 0.52 28.13 ? 194 PHE A CA 1 +ATOM 3188 C C . PHE A 1 194 ? -47.753 27.539 -2.473 0.52 27.93 ? 194 PHE A C 1 +ATOM 3189 O O . PHE A 1 194 ? -46.729 27.409 -3.174 0.52 27.46 ? 194 PHE A O 1 +ATOM 3190 C CB . PHE A 1 194 ? -47.721 28.211 -0.002 0.52 26.65 ? 194 PHE A CB 1 +ATOM 3191 C CG . PHE A 1 194 ? -46.456 27.446 0.313 0.52 25.87 ? 194 PHE A CG 1 +ATOM 3192 C CD1 . PHE A 1 194 ? -45.223 28.077 0.279 0.52 24.98 ? 194 PHE A CD1 1 +ATOM 3193 C CD2 . PHE A 1 194 ? -46.496 26.093 0.634 0.52 23.76 ? 194 PHE A CD2 1 +ATOM 3194 C CE1 . PHE A 1 194 ? -44.060 27.386 0.591 0.52 26.14 ? 194 PHE A CE1 1 +ATOM 3195 C CE2 . PHE A 1 194 ? -45.328 25.400 0.922 0.52 24.04 ? 194 PHE A CE2 1 +ATOM 3196 C CZ . PHE A 1 194 ? -44.113 26.043 0.900 0.52 24.69 ? 194 PHE A CZ 1 +ATOM 3197 H H . PHE A 1 194 ? -49.704 29.335 -0.930 0.52 29.89 ? 194 PHE A H 1 +ATOM 3198 H HA . PHE A 1 194 ? -47.140 29.337 -1.647 0.52 28.09 ? 194 PHE A HA 1 +ATOM 3199 H HB2 . PHE A 1 194 ? -47.764 28.998 0.580 0.52 26.81 ? 194 PHE A HB2 1 +ATOM 3200 H HB3 . PHE A 1 194 ? -48.489 27.644 0.211 0.52 26.81 ? 194 PHE A HB3 1 +ATOM 3201 H HD1 . PHE A 1 194 ? -45.178 28.997 0.074 0.52 25.40 ? 194 PHE A HD1 1 +ATOM 3202 H HD2 . PHE A 1 194 ? -47.325 25.642 0.654 0.52 24.40 ? 194 PHE A HD2 1 +ATOM 3203 H HE1 . PHE A 1 194 ? -43.228 27.831 0.562 0.52 25.47 ? 194 PHE A HE1 1 +ATOM 3204 H HE2 . PHE A 1 194 ? -45.369 24.483 1.141 0.52 24.23 ? 194 PHE A HE2 1 +ATOM 3205 H HZ . PHE A 1 194 ? -43.320 25.569 1.097 0.52 24.89 ? 194 PHE A HZ 1 +ATOM 3206 N N . LEU A 1 195 ? -48.801 26.720 -2.541 0.52 30.40 ? 195 LEU A N 1 +ATOM 3207 C CA . LEU A 1 195 ? -48.836 25.530 -3.437 0.52 31.04 ? 195 LEU A CA 1 +ATOM 3208 C C . LEU A 1 195 ? -48.609 26.013 -4.873 0.52 30.13 ? 195 LEU A C 1 +ATOM 3209 O O . LEU A 1 195 ? -47.796 25.390 -5.583 0.52 27.39 ? 195 LEU A O 1 +ATOM 3210 C CB . LEU A 1 195 ? -50.175 24.797 -3.301 0.52 30.46 ? 195 LEU A CB 1 +ATOM 3211 C CG . LEU A 1 195 ? -50.426 23.694 -4.334 0.52 33.60 ? 195 LEU A CG 1 +ATOM 3212 C CD1 . LEU A 1 195 ? -49.312 22.657 -4.294 0.52 32.34 ? 195 LEU A CD1 1 +ATOM 3213 C CD2 . LEU A 1 195 ? -51.766 23.021 -4.097 0.52 34.58 ? 195 LEU A CD2 1 +ATOM 3214 H H . LEU A 1 195 ? -49.558 26.841 -2.045 0.52 29.96 ? 195 LEU A H 1 +ATOM 3215 H HA . LEU A 1 195 ? -48.100 24.927 -3.184 0.52 30.65 ? 195 LEU A HA 1 +ATOM 3216 H HB2 . LEU A 1 195 ? -50.219 24.401 -2.408 0.52 31.32 ? 195 LEU A HB2 1 +ATOM 3217 H HB3 . LEU A 1 195 ? -50.896 25.453 -3.368 0.52 31.32 ? 195 LEU A HB3 1 +ATOM 3218 H HG . LEU A 1 195 ? -50.440 24.103 -5.234 0.52 32.92 ? 195 LEU A HG 1 +ATOM 3219 H HD11 . LEU A 1 195 ? -48.474 23.065 -4.573 0.52 32.71 ? 195 LEU A HD11 1 +ATOM 3220 H HD12 . LEU A 1 195 ? -49.529 21.923 -4.895 0.52 32.72 ? 195 LEU A HD12 1 +ATOM 3221 H HD13 . LEU A 1 195 ? -49.219 22.316 -3.387 0.52 32.72 ? 195 LEU A HD13 1 +ATOM 3222 H HD21 . LEU A 1 195 ? -51.788 22.649 -3.199 0.52 34.28 ? 195 LEU A HD21 1 +ATOM 3223 H HD22 . LEU A 1 195 ? -51.890 22.308 -4.747 0.52 34.28 ? 195 LEU A HD22 1 +ATOM 3224 H HD23 . LEU A 1 195 ? -52.480 23.675 -4.194 0.52 34.28 ? 195 LEU A HD23 1 +ATOM 3225 N N . PHE A 1 196 ? -49.268 27.114 -5.254 0.52 32.49 ? 196 PHE A N 1 +ATOM 3226 C CA . PHE A 1 196 ? -49.168 27.692 -6.619 0.52 35.52 ? 196 PHE A CA 1 +ATOM 3227 C C . PHE A 1 196 ? -47.724 28.140 -6.867 0.52 31.21 ? 196 PHE A C 1 +ATOM 3228 O O . PHE A 1 196 ? -47.254 27.955 -7.982 0.52 30.12 ? 196 PHE A O 1 +ATOM 3229 C CB . PHE A 1 196 ? -50.188 28.813 -6.857 0.52 41.86 ? 196 PHE A CB 1 +ATOM 3230 C CG . PHE A 1 196 ? -50.072 29.449 -8.223 0.52 50.34 ? 196 PHE A CG 1 +ATOM 3231 C CD1 . PHE A 1 196 ? -50.203 28.679 -9.373 0.52 54.16 ? 196 PHE A CD1 1 +ATOM 3232 C CD2 . PHE A 1 196 ? -49.782 30.801 -8.369 0.52 52.96 ? 196 PHE A CD2 1 +ATOM 3233 C CE1 . PHE A 1 196 ? -50.071 29.246 -10.632 0.52 52.26 ? 196 PHE A CE1 1 +ATOM 3234 C CE2 . PHE A 1 196 ? -49.651 31.365 -9.632 0.52 56.41 ? 196 PHE A CE2 1 +ATOM 3235 C CZ . PHE A 1 196 ? -49.797 30.587 -10.759 0.52 56.33 ? 196 PHE A CZ 1 +ATOM 3236 H H . PHE A 1 196 ? -49.817 27.592 -4.705 0.52 32.64 ? 196 PHE A H 1 +ATOM 3237 H HA . PHE A 1 196 ? -49.367 26.966 -7.264 0.52 35.19 ? 196 PHE A HA 1 +ATOM 3238 H HB2 . PHE A 1 196 ? -51.089 28.446 -6.750 0.52 42.11 ? 196 PHE A HB2 1 +ATOM 3239 H HB3 . PHE A 1 196 ? -50.060 29.501 -6.171 0.52 42.14 ? 196 PHE A HB3 1 +ATOM 3240 H HD1 . PHE A 1 196 ? -50.391 27.757 -9.294 0.52 52.81 ? 196 PHE A HD1 1 +ATOM 3241 H HD2 . PHE A 1 196 ? -49.677 31.341 -7.602 0.52 53.04 ? 196 PHE A HD2 1 +ATOM 3242 H HE1 . PHE A 1 196 ? -50.178 28.713 -11.401 0.52 53.52 ? 196 PHE A HE1 1 +ATOM 3243 H HE2 . PHE A 1 196 ? -49.464 32.286 -9.717 0.52 55.23 ? 196 PHE A HE2 1 +ATOM 3244 H HZ . PHE A 1 196 ? -49.714 30.974 -11.616 0.52 55.06 ? 196 PHE A HZ 1 +ATOM 3245 N N . LYS A 1 197 ? -47.029 28.672 -5.855 0.52 31.15 ? 197 LYS A N 1 +ATOM 3246 C CA . LYS A 1 197 ? -45.616 29.126 -5.993 0.52 32.72 ? 197 LYS A CA 1 +ATOM 3247 C C . LYS A 1 197 ? -44.697 27.909 -6.154 0.52 31.15 ? 197 LYS A C 1 +ATOM 3248 O O . LYS A 1 197 ? -43.693 28.025 -6.885 0.52 30.23 ? 197 LYS A O 1 +ATOM 3249 C CB . LYS A 1 197 ? -45.199 30.014 -4.811 0.52 37.45 ? 197 LYS A CB 1 +ATOM 3250 C CG . LYS A 1 197 ? -45.799 31.415 -4.831 0.52 44.72 ? 197 LYS A CG 1 +ATOM 3251 C CD . LYS A 1 197 ? -45.213 32.317 -5.911 0.52 46.98 ? 197 LYS A CD 1 +ATOM 3252 C CE . LYS A 1 197 ? -46.190 33.346 -6.452 0.52 50.98 ? 197 LYS A CE 1 +ATOM 3253 N NZ . LYS A 1 197 ? -46.164 34.607 -5.668 0.52 54.19 ? 197 LYS A NZ 1 +ATOM 3254 H H . LYS A 1 197 ? -47.379 28.784 -5.021 0.52 31.58 ? 197 LYS A H 1 +ATOM 3255 H HA . LYS A 1 197 ? -45.555 29.662 -6.816 0.52 33.01 ? 197 LYS A HA 1 +ATOM 3256 H HB2 . LYS A 1 197 ? -45.465 29.572 -3.978 0.52 37.80 ? 197 LYS A HB2 1 +ATOM 3257 H HB3 . LYS A 1 197 ? -44.222 30.092 -4.810 0.52 37.82 ? 197 LYS A HB3 1 +ATOM 3258 H HG2 . LYS A 1 197 ? -46.767 31.340 -4.969 0.52 43.41 ? 197 LYS A HG2 1 +ATOM 3259 H HG3 . LYS A 1 197 ? -45.653 31.833 -3.955 0.52 43.40 ? 197 LYS A HG3 1 +ATOM 3260 H HD2 . LYS A 1 197 ? -44.436 32.788 -5.541 0.52 47.34 ? 197 LYS A HD2 1 +ATOM 3261 H HD3 . LYS A 1 197 ? -44.897 31.763 -6.655 0.52 47.25 ? 197 LYS A HD3 1 +ATOM 3262 H HE2 . LYS A 1 197 ? -45.969 33.548 -7.381 0.52 50.73 ? 197 LYS A HE2 1 +ATOM 3263 H HE3 . LYS A 1 197 ? -47.095 32.981 -6.431 0.52 50.71 ? 197 LYS A HE3 1 +ATOM 3264 H HZ1 . LYS A 1 197 ? -46.395 34.439 -4.806 0.52 53.19 ? 197 LYS A HZ1 1 +ATOM 3265 H HZ2 . LYS A 1 197 ? -46.749 35.202 -6.022 0.52 53.19 ? 197 LYS A HZ2 1 +ATOM 3266 H HZ3 . LYS A 1 197 ? -45.330 34.965 -5.688 0.52 53.18 ? 197 LYS A HZ3 1 +ATOM 3267 N N . VAL A 1 198 ? -44.993 26.784 -5.486 0.52 27.52 ? 198 VAL A N 1 +ATOM 3268 C CA . VAL A 1 198 ? -44.200 25.530 -5.679 0.52 26.26 ? 198 VAL A CA 1 +ATOM 3269 C C . VAL A 1 198 ? -44.465 25.008 -7.105 0.52 26.85 ? 198 VAL A C 1 +ATOM 3270 O O . VAL A 1 198 ? -43.505 24.621 -7.779 0.52 27.42 ? 198 VAL A O 1 +ATOM 3271 C CB . VAL A 1 198 ? -44.502 24.459 -4.609 0.52 25.70 ? 198 VAL A CB 1 +ATOM 3272 C CG1 . VAL A 1 198 ? -43.858 23.129 -4.957 0.52 25.66 ? 198 VAL A CG1 1 +ATOM 3273 C CG2 . VAL A 1 198 ? -44.051 24.913 -3.222 0.52 26.04 ? 198 VAL A CG2 1 +ATOM 3274 H H . VAL A 1 198 ? -45.679 26.714 -4.890 0.52 28.03 ? 198 VAL A H 1 +ATOM 3275 H HA . VAL A 1 198 ? -43.256 25.761 -5.615 0.52 26.52 ? 198 VAL A HA 1 +ATOM 3276 H HB . VAL A 1 198 ? -45.482 24.327 -4.584 0.52 25.87 ? 198 VAL A HB 1 +ATOM 3277 H HG11 . VAL A 1 198 ? -44.328 22.725 -5.708 0.52 25.68 ? 198 VAL A HG11 1 +ATOM 3278 H HG12 . VAL A 1 198 ? -43.907 22.533 -4.187 0.52 25.68 ? 198 VAL A HG12 1 +ATOM 3279 H HG13 . VAL A 1 198 ? -42.925 23.272 -5.196 0.52 25.68 ? 198 VAL A HG13 1 +ATOM 3280 H HG21 . VAL A 1 198 ? -43.082 24.990 -3.206 0.52 25.96 ? 198 VAL A HG21 1 +ATOM 3281 H HG22 . VAL A 1 198 ? -44.333 24.260 -2.558 0.52 25.95 ? 198 VAL A HG22 1 +ATOM 3282 H HG23 . VAL A 1 198 ? -44.448 25.777 -3.016 0.52 25.95 ? 198 VAL A HG23 1 +ATOM 3283 N N . ARG A 1 199 ? -45.725 24.964 -7.531 0.52 27.97 ? 199 ARG A N 1 +ATOM 3284 C CA . ARG A 1 199 ? -46.077 24.492 -8.903 0.52 30.32 ? 199 ARG A CA 1 +ATOM 3285 C C . ARG A 1 199 ? -45.294 25.321 -9.937 0.52 31.12 ? 199 ARG A C 1 +ATOM 3286 O O . ARG A 1 199 ? -44.557 24.721 -10.768 0.52 29.47 ? 199 ARG A O 1 +ATOM 3287 C CB . ARG A 1 199 ? -47.592 24.590 -9.089 0.52 31.35 ? 199 ARG A CB 1 +ATOM 3288 C CG . ARG A 1 199 ? -48.398 23.560 -8.308 0.52 31.81 ? 199 ARG A CG 1 +ATOM 3289 C CD . ARG A 1 199 ? -49.887 23.780 -8.531 0.52 34.80 ? 199 ARG A CD 1 +ATOM 3290 N NE . ARG A 1 199 ? -50.633 22.536 -8.410 0.52 31.88 ? 199 ARG A NE 1 +ATOM 3291 C CZ . ARG A 1 199 ? -51.807 22.280 -8.969 0.52 33.80 ? 199 ARG A CZ 1 +ATOM 3292 N NH1 . ARG A 1 199 ? -52.402 23.178 -9.740 0.52 36.10 ? 199 ARG A NH1 1 +ATOM 3293 N NH2 . ARG A 1 199 ? -52.383 21.111 -8.758 0.52 30.12 ? 199 ARG A NH2 1 +ATOM 3294 H H . ARG A 1 199 ? -46.437 25.222 -7.018 0.52 28.28 ? 199 ARG A H 1 +ATOM 3295 H HA . ARG A 1 199 ? -45.805 23.544 -8.985 0.52 30.21 ? 199 ARG A HA 1 +ATOM 3296 H HB2 . ARG A 1 199 ? -47.884 25.495 -8.817 0.52 31.21 ? 199 ARG A HB2 1 +ATOM 3297 H HB3 . ARG A 1 199 ? -47.795 24.485 -10.052 0.52 31.22 ? 199 ARG A HB3 1 +ATOM 3298 H HG2 . ARG A 1 199 ? -48.152 22.649 -8.605 0.52 32.38 ? 199 ARG A HG2 1 +ATOM 3299 H HG3 . ARG A 1 199 ? -48.196 23.638 -7.343 0.52 32.36 ? 199 ARG A HG3 1 +ATOM 3300 H HD2 . ARG A 1 199 ? -50.222 24.425 -7.860 0.52 33.38 ? 199 ARG A HD2 1 +ATOM 3301 H HD3 . ARG A 1 199 ? -50.029 24.170 -9.428 0.52 33.38 ? 199 ARG A HD3 1 +ATOM 3302 H HE . ARG A 1 199 ? -50.278 21.893 -7.891 0.52 33.00 ? 199 ARG A HE 1 +ATOM 3303 H HH11 . ARG A 1 199 ? -52.019 23.978 -9.885 0.52 35.11 ? 199 ARG A HH11 1 +ATOM 3304 H HH12 . ARG A 1 199 ? -53.194 22.986 -10.118 0.52 35.11 ? 199 ARG A HH12 1 +ATOM 3305 H HH21 . ARG A 1 199 ? -51.977 20.496 -8.243 0.52 31.44 ? 199 ARG A HH21 1 +ATOM 3306 H HH22 . ARG A 1 199 ? -53.172 20.923 -9.146 0.52 31.44 ? 199 ARG A HH22 1 +ATOM 3307 N N . GLU A 1 200 ? -45.440 26.653 -9.877 0.52 31.13 ? 200 GLU A N 1 +ATOM 3308 C CA . GLU A 1 200 ? -44.800 27.634 -10.802 0.52 35.59 ? 200 GLU A CA 1 +ATOM 3309 C C . GLU A 1 200 ? -43.320 27.307 -11.044 0.52 34.16 ? 200 GLU A C 1 +ATOM 3310 O O . GLU A 1 200 ? -42.821 27.631 -12.134 0.52 34.27 ? 200 GLU A O 1 +ATOM 3311 C CB . GLU A 1 200 ? -44.855 29.045 -10.213 0.52 41.02 ? 200 GLU A CB 1 +ATOM 3312 C CG . GLU A 1 200 ? -46.093 29.832 -10.578 0.52 46.71 ? 200 GLU A CG 1 +ATOM 3313 C CD . GLU A 1 200 ? -45.989 31.298 -10.181 0.52 51.47 ? 200 GLU A CD 1 +ATOM 3314 O OE1 . GLU A 1 200 ? -45.440 31.580 -9.084 0.52 49.01 ? 200 GLU A OE1 1 +ATOM 3315 O OE2 . GLU A 1 200 ? -46.430 32.155 -10.977 0.52 57.08 ? 200 GLU A OE2 1 +ATOM 3316 H H . GLU A 1 200 ? -45.965 27.048 -9.245 0.52 32.17 ? 200 GLU A H 1 +ATOM 3317 H HA . GLU A 1 200 ? -45.280 27.620 -11.662 0.52 35.42 ? 200 GLU A HA 1 +ATOM 3318 H HB2 . GLU A 1 200 ? -44.801 28.976 -9.237 0.52 40.88 ? 200 GLU A HB2 1 +ATOM 3319 H HB3 . GLU A 1 200 ? -44.067 29.540 -10.520 0.52 40.91 ? 200 GLU A HB3 1 +ATOM 3320 H HG2 . GLU A 1 200 ? -46.240 29.777 -11.546 0.52 46.35 ? 200 GLU A HG2 1 +ATOM 3321 H HG3 . GLU A 1 200 ? -46.872 29.438 -10.132 0.52 46.32 ? 200 GLU A HG3 1 +ATOM 3322 N N . SER A 1 201 ? -42.627 26.760 -10.039 1.00 29.13 ? 201 SER A N 1 +ATOM 3323 C CA . SER A 1 201 ? -41.167 26.565 -10.030 1.00 30.66 ? 201 SER A CA 1 +ATOM 3324 C C . SER A 1 201 ? -40.702 25.398 -10.895 1.00 32.90 ? 201 SER A C 1 +ATOM 3325 O O . SER A 1 201 ? -39.464 25.273 -11.135 1.00 32.61 ? 201 SER A O 1 +ATOM 3326 C CB . SER A 1 201 ? -40.684 26.357 -8.586 1.00 34.42 ? 201 SER A CB 1 +ATOM 3327 O OG . SER A 1 201 ? -40.888 25.009 -8.162 1.00 29.14 ? 201 SER A OG 1 +ATOM 3328 H H . SER A 1 201 ? -43.051 26.533 -9.262 1.00 31.31 ? 201 SER A H 1 +ATOM 3329 H HA . SER A 1 201 ? -40.749 27.390 -10.381 1.00 31.46 ? 201 SER A HA 1 +ATOM 3330 H HB2 . SER A 1 201 ? -39.722 26.578 -8.528 1.00 32.21 ? 201 SER A HB2 1 +ATOM 3331 H HB3 . SER A 1 201 ? -41.177 26.969 -7.986 1.00 32.21 ? 201 SER A HB3 1 +ATOM 3332 H HG . SER A 1 201 ? -40.655 24.955 -7.361 1.00 30.19 ? 201 SER A HG 1 +ATOM 3333 N N . GLY A 1 202 ? -41.594 24.479 -11.267 1.00 31.36 ? 202 GLY A N 1 +ATOM 3334 C CA . GLY A 1 202 ? -41.168 23.242 -11.952 1.00 32.01 ? 202 GLY A CA 1 +ATOM 3335 C C . GLY A 1 202 ? -40.844 22.103 -10.986 1.00 35.11 ? 202 GLY A C 1 +ATOM 3336 O O . GLY A 1 202 ? -40.621 20.945 -11.430 1.00 38.86 ? 202 GLY A O 1 +ATOM 3337 H H . GLY A 1 202 ? -42.490 24.563 -11.121 1.00 31.86 ? 202 GLY A H 1 +ATOM 3338 H HA2 . GLY A 1 202 ? -41.892 22.952 -12.562 1.00 32.55 ? 202 GLY A HA2 1 +ATOM 3339 H HA3 . GLY A 1 202 ? -40.370 23.438 -12.505 1.00 32.55 ? 202 GLY A HA3 1 +ATOM 3340 N N . SER A 1 203 ? -40.849 22.349 -9.682 1.00 30.09 ? 203 SER A N 1 +ATOM 3341 C CA . SER A 1 203 ? -40.432 21.313 -8.690 1.00 29.59 ? 203 SER A CA 1 +ATOM 3342 C C . SER A 1 203 ? -41.351 20.075 -8.704 1.00 31.36 ? 203 SER A C 1 +ATOM 3343 O O . SER A 1 203 ? -40.896 19.010 -8.187 1.00 34.75 ? 203 SER A O 1 +ATOM 3344 C CB . SER A 1 203 ? -40.381 21.937 -7.304 1.00 30.73 ? 203 SER A CB 1 +ATOM 3345 O OG . SER A 1 203 ? -39.301 22.864 -7.258 1.00 29.37 ? 203 SER A OG 1 +ATOM 3346 H H . SER A 1 203 ? -41.116 23.134 -9.299 1.00 31.08 ? 203 SER A H 1 +ATOM 3347 H HA . SER A 1 203 ? -39.519 21.017 -8.929 1.00 30.23 ? 203 SER A HA 1 +ATOM 3348 H HB2 . SER A 1 203 ? -41.233 22.402 -7.112 1.00 30.14 ? 203 SER A HB2 1 +ATOM 3349 H HB3 . SER A 1 203 ? -40.248 21.231 -6.623 1.00 30.14 ? 203 SER A HB3 1 +ATOM 3350 H HG . SER A 1 203 ? -39.250 23.170 -6.483 1.00 28.88 ? 203 SER A HG 1 +ATOM 3351 N N . LEU A 1 204 ? -42.608 20.199 -9.164 1.00 30.53 ? 204 LEU A N 1 +ATOM 3352 C CA . LEU A 1 204 ? -43.595 19.071 -9.077 1.00 29.51 ? 204 LEU A CA 1 +ATOM 3353 C C . LEU A 1 204 ? -43.704 18.363 -10.416 1.00 33.44 ? 204 LEU A C 1 +ATOM 3354 O O . LEU A 1 204 ? -44.531 17.408 -10.526 1.00 35.39 ? 204 LEU A O 1 +ATOM 3355 C CB . LEU A 1 204 ? -44.945 19.621 -8.626 1.00 31.27 ? 204 LEU A CB 1 +ATOM 3356 C CG . LEU A 1 204 ? -44.999 20.044 -7.162 1.00 34.60 ? 204 LEU A CG 1 +ATOM 3357 C CD1 . LEU A 1 204 ? -46.260 20.833 -6.876 1.00 34.37 ? 204 LEU A CD1 1 +ATOM 3358 C CD2 . LEU A 1 204 ? -44.981 18.796 -6.278 1.00 40.99 ? 204 LEU A CD2 1 +ATOM 3359 H H . LEU A 1 204 ? -42.934 20.960 -9.541 1.00 30.49 ? 204 LEU A H 1 +ATOM 3360 H HA . LEU A 1 204 ? -43.269 18.425 -8.412 1.00 30.79 ? 204 LEU A HA 1 +ATOM 3361 H HB2 . LEU A 1 204 ? -45.170 20.393 -9.182 1.00 31.59 ? 204 LEU A HB2 1 +ATOM 3362 H HB3 . LEU A 1 204 ? -45.628 18.937 -8.777 1.00 31.63 ? 204 LEU A HB3 1 +ATOM 3363 H HG . LEU A 1 204 ? -44.209 20.603 -6.955 1.00 35.01 ? 204 LEU A HG 1 +ATOM 3364 H HD11 . LEU A 1 204 ? -46.269 21.640 -7.420 1.00 34.43 ? 204 LEU A HD11 1 +ATOM 3365 H HD12 . LEU A 1 204 ? -46.284 21.077 -5.935 1.00 34.43 ? 204 LEU A HD12 1 +ATOM 3366 H HD13 . LEU A 1 204 ? -47.038 20.290 -7.090 1.00 34.43 ? 204 LEU A HD13 1 +ATOM 3367 H HD21 . LEU A 1 204 ? -45.691 18.191 -6.554 1.00 38.83 ? 204 LEU A HD21 1 +ATOM 3368 H HD22 . LEU A 1 204 ? -45.119 19.055 -5.350 1.00 38.81 ? 204 LEU A HD22 1 +ATOM 3369 H HD23 . LEU A 1 204 ? -44.122 18.348 -6.365 1.00 38.76 ? 204 LEU A HD23 1 +ATOM 3370 N N . SER A 1 205 ? -42.871 18.756 -11.365 1.00 31.89 ? 205 SER A N 1 +ATOM 3371 C CA . SER A 1 205 ? -43.055 18.339 -12.771 1.00 37.05 ? 205 SER A CA 1 +ATOM 3372 C C . SER A 1 205 ? -42.257 17.076 -13.088 1.00 35.13 ? 205 SER A C 1 +ATOM 3373 O O . SER A 1 205 ? -41.196 16.791 -12.537 1.00 29.08 ? 205 SER A O 1 +ATOM 3374 C CB . SER A 1 205 ? -42.754 19.508 -13.673 1.00 37.91 ? 205 SER A CB 1 +ATOM 3375 O OG . SER A 1 205 ? -43.697 20.530 -13.386 1.00 37.96 ? 205 SER A OG 1 +ATOM 3376 H H . SER A 1 205 ? -42.136 19.284 -11.237 1.00 33.42 ? 205 SER A H 1 +ATOM 3377 H HA . SER A 1 205 ? -44.013 18.121 -12.884 1.00 35.82 ? 205 SER A HA 1 +ATOM 3378 H HB2 . SER A 1 205 ? -41.836 19.837 -13.507 1.00 37.72 ? 205 SER A HB2 1 +ATOM 3379 H HB3 . SER A 1 205 ? -42.828 19.234 -14.620 1.00 37.75 ? 205 SER A HB3 1 +ATOM 3380 H HG . SER A 1 205 ? -43.480 21.257 -13.885 1.00 34.27 ? 205 SER A HG 1 +ATOM 3381 N N . PRO A 1 206 ? -42.721 16.277 -14.078 1.00 38.93 ? 206 PRO A N 1 +ATOM 3382 C CA . PRO A 1 206 ? -42.114 14.977 -14.344 1.00 36.38 ? 206 PRO A CA 1 +ATOM 3383 C C . PRO A 1 206 ? -40.693 15.007 -14.906 1.00 35.11 ? 206 PRO A C 1 +ATOM 3384 O O . PRO A 1 206 ? -39.998 14.004 -14.889 1.00 39.59 ? 206 PRO A O 1 +ATOM 3385 C CB . PRO A 1 206 ? -43.068 14.289 -15.348 1.00 39.88 ? 206 PRO A CB 1 +ATOM 3386 C CG . PRO A 1 206 ? -43.969 15.368 -15.854 1.00 44.36 ? 206 PRO A CG 1 +ATOM 3387 C CD . PRO A 1 206 ? -43.908 16.553 -14.892 1.00 40.49 ? 206 PRO A CD 1 +ATOM 3388 H HA . PRO A 1 206 ? -42.116 14.455 -13.503 1.00 37.24 ? 206 PRO A HA 1 +ATOM 3389 H HB2 . PRO A 1 206 ? -42.565 13.884 -16.087 1.00 40.01 ? 206 PRO A HB2 1 +ATOM 3390 H HB3 . PRO A 1 206 ? -43.590 13.586 -14.903 1.00 40.02 ? 206 PRO A HB3 1 +ATOM 3391 H HG2 . PRO A 1 206 ? -43.684 15.650 -16.748 1.00 42.35 ? 206 PRO A HG2 1 +ATOM 3392 H HG3 . PRO A 1 206 ? -44.889 15.036 -15.919 1.00 42.35 ? 206 PRO A HG3 1 +ATOM 3393 H HD2 . PRO A 1 206 ? -43.815 17.393 -15.376 1.00 40.98 ? 206 PRO A HD2 1 +ATOM 3394 H HD3 . PRO A 1 206 ? -44.710 16.593 -14.338 1.00 40.98 ? 206 PRO A HD3 1 +ATOM 3395 N N . GLU A 1 207 ? -40.189 16.162 -15.307 1.00 34.47 ? 207 GLU A N 1 +ATOM 3396 C CA . GLU A 1 207 ? -38.780 16.219 -15.758 1.00 37.21 ? 207 GLU A CA 1 +ATOM 3397 C C . GLU A 1 207 ? -37.786 16.156 -14.577 1.00 38.21 ? 207 GLU A C 1 +ATOM 3398 O O . GLU A 1 207 ? -36.595 15.923 -14.795 1.00 39.98 ? 207 GLU A O 1 +ATOM 3399 C CB . GLU A 1 207 ? -38.539 17.477 -16.619 1.00 47.60 ? 207 GLU A CB 1 +ATOM 3400 C CG . GLU A 1 207 ? -38.978 18.793 -15.994 1.00 52.29 ? 207 GLU A CG 1 +ATOM 3401 C CD . GLU A 1 207 ? -40.300 19.423 -16.469 1.00 68.18 ? 207 GLU A CD 1 +ATOM 3402 O OE1 . GLU A 1 207 ? -41.346 18.695 -16.689 1.00 54.31 ? 207 GLU A OE1 1 +ATOM 3403 O OE2 . GLU A 1 207 ? -40.320 20.686 -16.542 1.00 59.18 ? 207 GLU A OE2 1 +ATOM 3404 H H . GLU A 1 207 ? -40.655 16.940 -15.347 1.00 35.41 ? 207 GLU A H 1 +ATOM 3405 H HA . GLU A 1 207 ? -38.619 15.432 -16.328 1.00 38.63 ? 207 GLU A HA 1 +ATOM 3406 H HB2 . GLU A 1 207 ? -37.581 17.532 -16.820 1.00 45.90 ? 207 GLU A HB2 1 +ATOM 3407 H HB3 . GLU A 1 207 ? -39.013 17.362 -17.469 1.00 45.94 ? 207 GLU A HB3 1 +ATOM 3408 H HG2 . GLU A 1 207 ? -39.045 18.663 -15.023 1.00 54.32 ? 207 GLU A HG2 1 +ATOM 3409 H HG3 . GLU A 1 207 ? -38.266 19.452 -16.141 1.00 54.43 ? 207 GLU A HG3 1 +ATOM 3410 N N . HIS A 1 208 ? -38.231 16.274 -13.331 1.00 30.86 ? 208 HIS A N 1 +ATOM 3411 C CA . HIS A 1 208 ? -37.347 16.177 -12.139 1.00 27.10 ? 208 HIS A CA 1 +ATOM 3412 C C . HIS A 1 208 ? -37.748 14.916 -11.337 1.00 27.51 ? 208 HIS A C 1 +ATOM 3413 O O . HIS A 1 208 ? -38.846 14.438 -11.544 1.00 27.86 ? 208 HIS A O 1 +ATOM 3414 C CB . HIS A 1 208 ? -37.549 17.486 -11.311 1.00 28.18 ? 208 HIS A CB 1 +ATOM 3415 C CG . HIS A 1 208 ? -37.204 18.748 -12.058 1.00 26.85 ? 208 HIS A CG 1 +ATOM 3416 N ND1 . HIS A 1 208 ? -35.899 19.013 -12.480 1.00 31.81 ? 208 HIS A ND1 1 +ATOM 3417 C CD2 . HIS A 1 208 ? -37.961 19.800 -12.462 1.00 29.96 ? 208 HIS A CD2 1 +ATOM 3418 C CE1 . HIS A 1 208 ? -35.872 20.162 -13.134 1.00 28.87 ? 208 HIS A CE1 1 +ATOM 3419 N NE2 . HIS A 1 208 ? -37.122 20.690 -13.121 1.00 30.16 ? 208 HIS A NE2 1 +ATOM 3420 H H . HIS A 1 208 ? -39.100 16.437 -13.112 1.00 31.48 ? 208 HIS A H 1 +ATOM 3421 H HA . HIS A 1 208 ? -36.408 16.099 -12.429 1.00 28.11 ? 208 HIS A HA 1 +ATOM 3422 H HB2 . HIS A 1 208 ? -38.488 17.536 -11.023 1.00 27.61 ? 208 HIS A HB2 1 +ATOM 3423 H HB3 . HIS A 1 208 ? -36.993 17.437 -10.502 1.00 27.61 ? 208 HIS A HB3 1 +ATOM 3424 H HD1 . HIS A 1 208 ? -35.240 18.504 -12.280 1.00 31.54 ? 208 HIS A HD1 1 +ATOM 3425 H HD2 . HIS A 1 208 ? -38.881 19.909 -12.322 1.00 29.29 ? 208 HIS A HD2 1 +ATOM 3426 H HE1 . HIS A 1 208 ? -35.106 20.566 -13.505 1.00 29.79 ? 208 HIS A HE1 1 +ATOM 3427 H HE2 . HIS A 1 208 ? -37.380 21.390 -13.522 1.00 30.59 ? 208 HIS A HE2 1 +ATOM 3428 N N . GLY A 1 209 ? -36.894 14.467 -10.442 1.00 28.28 ? 209 GLY A N 1 +ATOM 3429 C CA . GLY A 1 209 ? -37.244 13.547 -9.350 1.00 28.93 ? 209 GLY A CA 1 +ATOM 3430 C C . GLY A 1 209 ? -38.392 14.095 -8.499 1.00 28.49 ? 209 GLY A C 1 +ATOM 3431 O O . GLY A 1 209 ? -38.766 15.268 -8.600 1.00 27.41 ? 209 GLY A O 1 +ATOM 3432 H H . GLY A 1 209 ? -36.016 14.710 -10.451 1.00 28.24 ? 209 GLY A H 1 +ATOM 3433 H HA2 . GLY A 1 209 ? -37.505 12.674 -9.737 1.00 28.67 ? 209 GLY A HA2 1 +ATOM 3434 H HA3 . GLY A 1 209 ? -36.451 13.410 -8.780 1.00 28.67 ? 209 GLY A HA3 1 +ATOM 3435 N N . PRO A 1 210 ? -39.011 13.259 -7.618 1.00 24.94 ? 210 PRO A N 1 +ATOM 3436 C CA . PRO A 1 210 ? -40.128 13.726 -6.796 1.00 24.23 ? 210 PRO A CA 1 +ATOM 3437 C C . PRO A 1 210 ? -39.684 14.851 -5.835 1.00 19.24 ? 210 PRO A C 1 +ATOM 3438 O O . PRO A 1 210 ? -38.593 14.711 -5.254 1.00 22.51 ? 210 PRO A O 1 +ATOM 3439 C CB . PRO A 1 210 ? -40.612 12.479 -6.007 1.00 25.00 ? 210 PRO A CB 1 +ATOM 3440 C CG . PRO A 1 210 ? -39.782 11.315 -6.541 1.00 29.32 ? 210 PRO A CG 1 +ATOM 3441 C CD . PRO A 1 210 ? -38.664 11.852 -7.394 1.00 28.22 ? 210 PRO A CD 1 +ATOM 3442 H HA . PRO A 1 210 ? -40.857 14.047 -7.384 1.00 23.45 ? 210 PRO A HA 1 +ATOM 3443 H HB2 . PRO A 1 210 ? -40.462 12.595 -5.044 1.00 25.75 ? 210 PRO A HB2 1 +ATOM 3444 H HB3 . PRO A 1 210 ? -41.568 12.320 -6.159 1.00 25.77 ? 210 PRO A HB3 1 +ATOM 3445 H HG2 . PRO A 1 210 ? -39.414 10.796 -5.797 1.00 27.99 ? 210 PRO A HG2 1 +ATOM 3446 H HG3 . PRO A 1 210 ? -40.349 10.720 -7.074 1.00 27.99 ? 210 PRO A HG3 1 +ATOM 3447 H HD2 . PRO A 1 210 ? -37.808 11.776 -6.933 1.00 27.66 ? 210 PRO A HD2 1 +ATOM 3448 H HD3 . PRO A 1 210 ? -38.609 11.368 -8.239 1.00 27.67 ? 210 PRO A HD3 1 +ATOM 3449 N N . VAL A 1 211 ? -40.558 15.822 -5.646 1.00 22.64 ? 211 VAL A N 1 +ATOM 3450 C CA . VAL A 1 211 ? -40.443 16.846 -4.571 1.00 22.24 ? 211 VAL A CA 1 +ATOM 3451 C C . VAL A 1 211 ? -40.265 16.120 -3.217 1.00 25.36 ? 211 VAL A C 1 +ATOM 3452 O O . VAL A 1 211 ? -40.968 15.075 -2.976 1.00 22.94 ? 211 VAL A O 1 +ATOM 3453 C CB . VAL A 1 211 ? -41.649 17.807 -4.601 1.00 24.95 ? 211 VAL A CB 1 +ATOM 3454 C CG1 . VAL A 1 211 ? -42.974 17.196 -4.144 1.00 25.21 ? 211 VAL A CG1 1 +ATOM 3455 C CG2 . VAL A 1 211 ? -41.353 19.060 -3.790 1.00 27.84 ? 211 VAL A CG2 1 +ATOM 3456 H H . VAL A 1 211 ? -41.296 15.926 -6.170 1.00 21.72 ? 211 VAL A H 1 +ATOM 3457 H HA . VAL A 1 211 ? -39.638 17.368 -4.741 1.00 23.40 ? 211 VAL A HA 1 +ATOM 3458 H HB . VAL A 1 211 ? -41.766 18.090 -5.541 1.00 24.96 ? 211 VAL A HB 1 +ATOM 3459 H HG11 . VAL A 1 211 ? -43.239 16.493 -4.764 1.00 25.15 ? 211 VAL A HG11 1 +ATOM 3460 H HG12 . VAL A 1 211 ? -43.659 17.884 -4.123 1.00 25.22 ? 211 VAL A HG12 1 +ATOM 3461 H HG13 . VAL A 1 211 ? -42.871 16.819 -3.253 1.00 25.14 ? 211 VAL A HG13 1 +ATOM 3462 H HG21 . VAL A 1 211 ? -41.215 18.820 -2.857 1.00 26.91 ? 211 VAL A HG21 1 +ATOM 3463 H HG22 . VAL A 1 211 ? -42.104 19.675 -3.857 1.00 26.91 ? 211 VAL A HG22 1 +ATOM 3464 H HG23 . VAL A 1 211 ? -40.552 19.490 -4.136 1.00 26.90 ? 211 VAL A HG23 1 +ATOM 3465 N N . VAL A 1 212 ? -39.413 16.668 -2.331 1.00 21.84 ? 212 VAL A N 1 +ATOM 3466 C CA . VAL A 1 212 ? -39.328 16.174 -0.925 1.00 20.02 ? 212 VAL A CA 1 +ATOM 3467 C C . VAL A 1 212 ? -40.191 17.073 -0.076 1.00 23.22 ? 212 VAL A C 1 +ATOM 3468 O O . VAL A 1 212 ? -39.899 18.314 -0.064 1.00 23.98 ? 212 VAL A O 1 +ATOM 3469 C CB . VAL A 1 212 ? -37.872 16.113 -0.462 1.00 22.56 ? 212 VAL A CB 1 +ATOM 3470 C CG1 . VAL A 1 212 ? -37.774 15.796 1.051 1.00 22.58 ? 212 VAL A CG1 1 +ATOM 3471 C CG2 . VAL A 1 212 ? -37.080 15.141 -1.256 1.00 23.13 ? 212 VAL A CG2 1 +ATOM 3472 H H . VAL A 1 212 ? -38.850 17.357 -2.527 1.00 22.17 ? 212 VAL A H 1 +ATOM 3473 H HA . VAL A 1 212 ? -39.696 15.274 -0.893 1.00 21.43 ? 212 VAL A HA 1 +ATOM 3474 H HB . VAL A 1 212 ? -37.480 17.009 -0.607 1.00 22.16 ? 212 VAL A HB 1 +ATOM 3475 H HG11 . VAL A 1 212 ? -38.140 16.537 1.565 1.00 22.58 ? 212 VAL A HG11 1 +ATOM 3476 H HG12 . VAL A 1 212 ? -36.840 15.665 1.295 1.00 22.57 ? 212 VAL A HG12 1 +ATOM 3477 H HG13 . VAL A 1 212 ? -38.276 14.985 1.247 1.00 22.57 ? 212 VAL A HG13 1 +ATOM 3478 H HG21 . VAL A 1 212 ? -37.476 14.256 -1.176 1.00 22.95 ? 212 VAL A HG21 1 +ATOM 3479 H HG22 . VAL A 1 212 ? -36.166 15.117 -0.922 1.00 22.95 ? 212 VAL A HG22 1 +ATOM 3480 H HG23 . VAL A 1 212 ? -37.075 15.410 -2.191 1.00 22.95 ? 212 VAL A HG23 1 +ATOM 3481 N N . VAL A 1 213 ? -41.193 16.532 0.639 1.00 19.50 ? 213 VAL A N 1 +ATOM 3482 C CA . VAL A 1 213 ? -42.087 17.303 1.512 1.00 20.50 ? 213 VAL A CA 1 +ATOM 3483 C C . VAL A 1 213 ? -41.960 16.872 2.971 1.00 22.68 ? 213 VAL A C 1 +ATOM 3484 O O . VAL A 1 213 ? -41.945 15.674 3.233 1.00 20.28 ? 213 VAL A O 1 +ATOM 3485 C CB . VAL A 1 213 ? -43.513 17.475 0.987 1.00 23.50 ? 213 VAL A CB 1 +ATOM 3486 C CG1 . VAL A 1 213 ? -43.807 17.192 -0.484 1.00 23.02 ? 213 VAL A CG1 1 +ATOM 3487 C CG2 . VAL A 1 213 ? -44.667 17.735 1.931 1.00 23.81 ? 213 VAL A CG2 1 +ATOM 3488 H H . VAL A 1 213 ? -41.380 15.640 0.626 1.00 20.56 ? 213 VAL A H 1 +ATOM 3489 H HA . VAL A 1 213 ? -41.717 18.203 1.498 1.00 21.26 ? 213 VAL A HA 1 +ATOM 3490 H HB . VAL A 1 213 ? -43.378 18.440 0.821 1.00 22.86 ? 213 VAL A HB 1 +ATOM 3491 H HG11 . VAL A 1 213 ? -43.185 17.690 -1.042 1.00 23.17 ? 213 VAL A HG11 1 +ATOM 3492 H HG12 . VAL A 1 213 ? -44.718 17.464 -0.692 1.00 23.17 ? 213 VAL A HG12 1 +ATOM 3493 H HG13 . VAL A 1 213 ? -43.706 16.240 -0.657 1.00 23.17 ? 213 VAL A HG13 1 +ATOM 3494 H HG21 . VAL A 1 213 ? -44.885 16.915 2.409 1.00 23.72 ? 213 VAL A HG21 1 +ATOM 3495 H HG22 . VAL A 1 213 ? -45.443 18.031 1.425 1.00 23.72 ? 213 VAL A HG22 1 +ATOM 3496 H HG23 . VAL A 1 213 ? -44.415 18.424 2.571 1.00 23.71 ? 213 VAL A HG23 1 +ATOM 3497 N N . HIS A 1 214 ? -41.779 17.824 3.896 1.00 21.16 ? 214 HIS A N 1 +ATOM 3498 C CA . HIS A 1 214 ? -41.729 17.459 5.333 1.00 19.41 ? 214 HIS A CA 1 +ATOM 3499 C C . HIS A 1 214 ? -42.390 18.500 6.241 1.00 23.61 ? 214 HIS A C 1 +ATOM 3500 O O . HIS A 1 214 ? -42.518 19.700 5.897 1.00 20.65 ? 214 HIS A O 1 +ATOM 3501 C CB . HIS A 1 214 ? -40.304 17.181 5.821 1.00 21.28 ? 214 HIS A CB 1 +ATOM 3502 C CG . HIS A 1 214 ? -39.492 18.416 6.078 1.00 20.93 ? 214 HIS A CG 1 +ATOM 3503 N ND1 . HIS A 1 214 ? -39.489 19.053 7.349 1.00 20.91 ? 214 HIS A ND1 1 +ATOM 3504 C CD2 . HIS A 1 214 ? -38.647 19.125 5.282 1.00 22.69 ? 214 HIS A CD2 1 +ATOM 3505 C CE1 . HIS A 1 214 ? -38.665 20.094 7.261 1.00 24.19 ? 214 HIS A CE1 1 +ATOM 3506 N NE2 . HIS A 1 214 ? -38.146 20.184 6.015 1.00 23.16 ? 214 HIS A NE2 1 +ATOM 3507 H H . HIS A 1 214 ? -41.679 18.715 3.733 1.00 21.08 ? 214 HIS A H 1 +ATOM 3508 H HA . HIS A 1 214 ? -42.240 16.622 5.436 1.00 20.85 ? 214 HIS A HA 1 +ATOM 3509 H HB2 . HIS A 1 214 ? -40.351 16.660 6.653 1.00 20.74 ? 214 HIS A HB2 1 +ATOM 3510 H HB3 . HIS A 1 214 ? -39.841 16.631 5.151 1.00 20.74 ? 214 HIS A HB3 1 +ATOM 3511 H HD1 . HIS A 1 214 ? -39.938 18.766 8.012 1.00 20.37 ? 214 HIS A HD1 1 +ATOM 3512 H HD2 . HIS A 1 214 ? -38.453 18.941 4.382 1.00 22.37 ? 214 HIS A HD2 1 +ATOM 3513 H HE1 . HIS A 1 214 ? -38.487 20.697 7.963 1.00 23.08 ? 214 HIS A HE1 1 +ATOM 3514 H HE2 . HIS A 1 214 ? -37.607 20.761 5.757 1.00 23.84 ? 214 HIS A HE2 1 +ATOM 3515 N N . CYS A 1 215 ? -42.741 18.020 7.433 1.00 21.60 ? 215 CYS A N 1 +ATOM 3516 C CA . CYS A 1 215 ? -43.117 18.880 8.582 1.00 21.44 ? 215 CYS A CA 1 +ATOM 3517 C C . CYS A 1 215 ? -42.313 18.347 9.769 1.00 24.43 ? 215 CYS A C 1 +ATOM 3518 O O . CYS A 1 215 ? -41.153 18.011 9.562 1.00 28.44 ? 215 CYS A O 1 +ATOM 3519 C CB . CYS A 1 215 ? -44.636 18.922 8.738 1.00 23.91 ? 215 CYS A CB 1 +ATOM 3520 S SG . CYS A 1 215 ? -45.485 17.305 8.660 1.00 24.10 ? 215 CYS A SG 1 +ATOM 3521 H H . CYS A 1 215 ? -42.784 17.128 7.629 1.00 22.01 ? 215 CYS A H 1 +ATOM 3522 H HA . CYS A 1 215 ? -42.805 19.798 8.387 1.00 22.48 ? 215 CYS A HA 1 +ATOM 3523 H HB2 . CYS A 1 215 ? -44.854 19.341 9.607 1.00 23.37 ? 215 CYS A HB2 1 +ATOM 3524 H HB3 . CYS A 1 215 ? -45.011 19.502 8.029 1.00 23.35 ? 215 CYS A HB3 1 +ATOM 3525 H HG . CYS A 1 215 ? -46.569 17.727 8.864 1.00 22.78 ? 215 CYS A HG 1 +ATOM 3526 N N . SER A 1 216 ? -42.881 18.158 10.962 1.00 23.30 ? 216 SER A N 1 +ATOM 3527 C CA . SER A 1 216 ? -42.124 17.444 12.013 1.00 23.72 ? 216 SER A CA 1 +ATOM 3528 C C . SER A 1 216 ? -42.186 15.915 11.828 1.00 22.68 ? 216 SER A C 1 +ATOM 3529 O O . SER A 1 216 ? -41.084 15.308 11.713 1.00 23.45 ? 216 SER A O 1 +ATOM 3530 C CB . SER A 1 216 ? -42.544 17.862 13.426 1.00 28.41 ? 216 SER A CB 1 +ATOM 3531 O OG . SER A 1 216 ? -41.506 17.405 14.344 1.00 31.20 ? 216 SER A OG 1 +ATOM 3532 H H . SER A 1 216 ? -43.720 18.420 11.215 1.00 23.67 ? 216 SER A H 1 +ATOM 3533 H HA . SER A 1 216 ? -41.176 17.705 11.909 1.00 24.26 ? 216 SER A HA 1 +ATOM 3534 H HB2 . SER A 1 216 ? -42.635 18.846 13.476 1.00 27.84 ? 216 SER A HB2 1 +ATOM 3535 H HB3 . SER A 1 216 ? -43.410 17.448 13.661 1.00 27.85 ? 216 SER A HB3 1 +ATOM 3536 H HG . SER A 1 216 ? -41.764 17.671 15.061 1.00 29.70 ? 216 SER A HG 1 +ATOM 3537 N N . ALA A 1 217 ? -43.385 15.303 11.765 1.00 23.99 ? 217 ALA A N 1 +ATOM 3538 C CA . ALA A 1 217 ? -43.501 13.829 11.571 1.00 23.98 ? 217 ALA A CA 1 +ATOM 3539 C C . ALA A 1 217 ? -43.584 13.455 10.093 1.00 23.18 ? 217 ALA A C 1 +ATOM 3540 O O . ALA A 1 217 ? -43.312 12.290 9.758 1.00 25.24 ? 217 ALA A O 1 +ATOM 3541 C CB . ALA A 1 217 ? -44.706 13.267 12.323 1.00 26.59 ? 217 ALA A CB 1 +ATOM 3542 H H . ALA A 1 217 ? -44.190 15.725 11.832 1.00 23.68 ? 217 ALA A H 1 +ATOM 3543 H HA . ALA A 1 217 ? -42.689 13.409 11.941 1.00 24.30 ? 217 ALA A HA 1 +ATOM 3544 H HB1 . ALA A 1 217 ? -44.750 12.305 12.193 1.00 25.76 ? 217 ALA A HB1 1 +ATOM 3545 H HB2 . ALA A 1 217 ? -44.616 13.460 13.271 1.00 25.77 ? 217 ALA A HB2 1 +ATOM 3546 H HB3 . ALA A 1 217 ? -45.519 13.675 11.987 1.00 25.76 ? 217 ALA A HB3 1 +ATOM 3547 N N . GLY A 1 218 ? -43.907 14.405 9.231 1.00 23.27 ? 218 GLY A N 1 +ATOM 3548 C CA . GLY A 1 218 ? -44.076 14.103 7.797 1.00 22.37 ? 218 GLY A CA 1 +ATOM 3549 C C . GLY A 1 218 ? -45.376 13.356 7.485 1.00 24.18 ? 218 GLY A C 1 +ATOM 3550 O O . GLY A 1 218 ? -45.400 12.601 6.476 1.00 24.57 ? 218 GLY A O 1 +ATOM 3551 H H . GLY A 1 218 ? -44.043 15.274 9.467 1.00 23.04 ? 218 GLY A H 1 +ATOM 3552 H HA2 . GLY A 1 218 ? -44.060 14.952 7.289 1.00 23.00 ? 218 GLY A HA2 1 +ATOM 3553 H HA3 . GLY A 1 218 ? -43.310 13.556 7.495 1.00 22.99 ? 218 GLY A HA3 1 +ATOM 3554 N N . ILE A 1 219 ? -46.451 13.607 8.219 1.00 23.29 ? 219 ILE A N 1 +ATOM 3555 C CA . ILE A 1 219 ? -47.777 12.975 7.924 1.00 23.55 ? 219 ILE A CA 1 +ATOM 3556 C C . ILE A 1 219 ? -48.917 13.965 7.985 1.00 26.29 ? 219 ILE A C 1 +ATOM 3557 O O . ILE A 1 219 ? -49.951 13.743 7.276 1.00 27.05 ? 219 ILE A O 1 +ATOM 3558 C CB . ILE A 1 219 ? -48.005 11.732 8.818 1.00 25.60 ? 219 ILE A CB 1 +ATOM 3559 C CG1 . ILE A 1 219 ? -48.051 12.071 10.310 1.00 28.46 ? 219 ILE A CG1 1 +ATOM 3560 C CG2 . ILE A 1 219 ? -46.945 10.703 8.545 1.00 25.51 ? 219 ILE A CG2 1 +ATOM 3561 C CD1 . ILE A 1 219 ? -48.431 10.904 11.239 1.00 29.71 ? 219 ILE A CD1 1 +ATOM 3562 H H . ILE A 1 219 ? -46.441 14.144 8.951 1.00 23.57 ? 219 ILE A H 1 +ATOM 3563 H HA . ILE A 1 219 ? -47.739 12.653 7.006 1.00 24.39 ? 219 ILE A HA 1 +ATOM 3564 H HB . ILE A 1 219 ? -48.879 11.341 8.572 1.00 25.69 ? 219 ILE A HB 1 +ATOM 3565 H HG12 . ILE A 1 219 ? -47.169 12.406 10.578 1.00 28.03 ? 219 ILE A HG12 1 +ATOM 3566 H HG13 . ILE A 1 219 ? -48.697 12.796 10.445 1.00 28.03 ? 219 ILE A HG13 1 +ATOM 3567 H HG21 . ILE A 1 219 ? -46.882 10.545 7.586 1.00 25.54 ? 219 ILE A HG21 1 +ATOM 3568 H HG22 . ILE A 1 219 ? -47.174 9.871 8.994 1.00 25.56 ? 219 ILE A HG22 1 +ATOM 3569 H HG23 . ILE A 1 219 ? -46.087 11.021 8.877 1.00 25.54 ? 219 ILE A HG23 1 +ATOM 3570 H HD11 . ILE A 1 219 ? -49.259 10.497 10.929 1.00 29.32 ? 219 ILE A HD11 1 +ATOM 3571 H HD12 . ILE A 1 219 ? -48.555 11.238 12.145 1.00 29.32 ? 219 ILE A HD12 1 +ATOM 3572 H HD13 . ILE A 1 219 ? -47.722 10.238 11.234 1.00 29.30 ? 219 ILE A HD13 1 +ATOM 3573 N N . GLY A 1 220 ? -48.830 15.004 8.816 1.00 25.33 ? 220 GLY A N 1 +ATOM 3574 C CA . GLY A 1 220 ? -49.974 15.894 9.074 1.00 24.51 ? 220 GLY A CA 1 +ATOM 3575 C C . GLY A 1 220 ? -50.088 17.036 8.078 1.00 27.29 ? 220 GLY A C 1 +ATOM 3576 O O . GLY A 1 220 ? -50.858 16.918 7.082 1.00 26.58 ? 220 GLY A O 1 +ATOM 3577 H H . GLY A 1 220 ? -48.071 15.220 9.267 1.00 25.34 ? 220 GLY A H 1 +ATOM 3578 H HA2 . GLY A 1 220 ? -50.807 15.360 9.052 1.00 25.34 ? 220 GLY A HA2 1 +ATOM 3579 H HA3 . GLY A 1 220 ? -49.884 16.268 9.983 1.00 25.38 ? 220 GLY A HA3 1 +ATOM 3580 N N . ARG A 1 221 ? -49.371 18.139 8.321 1.00 23.24 ? 221 ARG A N 1 +ATOM 3581 C CA . ARG A 1 221 ? -49.274 19.235 7.312 1.00 25.30 ? 221 ARG A CA 1 +ATOM 3582 C C . ARG A 1 221 ? -48.803 18.679 5.952 1.00 26.44 ? 221 ARG A C 1 +ATOM 3583 O O . ARG A 1 221 ? -49.298 19.125 4.876 1.00 28.75 ? 221 ARG A O 1 +ATOM 3584 C CB . ARG A 1 221 ? -48.337 20.337 7.800 1.00 25.05 ? 221 ARG A CB 1 +ATOM 3585 C CG . ARG A 1 221 ? -48.776 20.924 9.129 1.00 28.11 ? 221 ARG A CG 1 +ATOM 3586 C CD . ARG A 1 221 ? -47.783 21.913 9.680 1.00 28.11 ? 221 ARG A CD 1 +ATOM 3587 N NE . ARG A 1 221 ? -48.035 22.146 11.094 1.00 31.41 ? 221 ARG A NE 1 +ATOM 3588 C CZ . ARG A 1 221 ? -47.233 22.884 11.880 1.00 34.85 ? 221 ARG A CZ 1 +ATOM 3589 N NH1 . ARG A 1 221 ? -46.134 23.449 11.388 1.00 28.44 ? 221 ARG A NH1 1 +ATOM 3590 N NH2 . ARG A 1 221 ? -47.555 23.050 13.159 1.00 33.97 ? 221 ARG A NH2 1 +ATOM 3591 H H . ARG A 1 221 ? -48.889 18.265 9.087 1.00 24.64 ? 221 ARG A H 1 +ATOM 3592 H HA . ARG A 1 221 ? -50.176 19.621 7.194 1.00 25.06 ? 221 ARG A HA 1 +ATOM 3593 H HB2 . ARG A 1 221 ? -47.426 19.965 7.894 1.00 25.81 ? 221 ARG A HB2 1 +ATOM 3594 H HB3 . ARG A 1 221 ? -48.308 21.057 7.122 1.00 25.80 ? 221 ARG A HB3 1 +ATOM 3595 H HG2 . ARG A 1 221 ? -49.647 21.377 9.011 1.00 27.36 ? 221 ARG A HG2 1 +ATOM 3596 H HG3 . ARG A 1 221 ? -48.903 20.198 9.788 1.00 27.34 ? 221 ARG A HG3 1 +ATOM 3597 H HD2 . ARG A 1 221 ? -46.866 21.562 9.559 1.00 28.84 ? 221 ARG A HD2 1 +ATOM 3598 H HD3 . ARG A 1 221 ? -47.856 22.766 9.186 1.00 28.85 ? 221 ARG A HD3 1 +ATOM 3599 H HE . ARG A 1 221 ? -48.770 21.782 11.463 1.00 31.36 ? 221 ARG A HE 1 +ATOM 3600 H HH11 . ARG A 1 221 ? -45.921 23.345 10.521 1.00 30.39 ? 221 ARG A HH11 1 +ATOM 3601 H HH12 . ARG A 1 221 ? -45.608 23.944 11.923 1.00 30.41 ? 221 ARG A HH12 1 +ATOM 3602 H HH21 . ARG A 1 221 ? -48.296 22.662 13.490 1.00 33.88 ? 221 ARG A HH21 1 +ATOM 3603 H HH22 . ARG A 1 221 ? -47.023 23.538 13.695 1.00 33.88 ? 221 ARG A HH22 1 +ATOM 3604 N N . SER A 1 222 ? -47.825 17.799 5.962 1.00 23.58 ? 222 SER A N 1 +ATOM 3605 C CA . SER A 1 222 ? -47.258 17.195 4.727 1.00 24.51 ? 222 SER A CA 1 +ATOM 3606 C C . SER A 1 222 ? -48.376 16.465 3.968 1.00 24.70 ? 222 SER A C 1 +ATOM 3607 O O . SER A 1 222 ? -48.442 16.574 2.711 1.00 25.82 ? 222 SER A O 1 +ATOM 3608 C CB . SER A 1 222 ? -46.138 16.233 5.077 1.00 24.53 ? 222 SER A CB 1 +ATOM 3609 O OG . SER A 1 222 ? -44.950 16.891 5.527 1.00 25.26 ? 222 SER A OG 1 +ATOM 3610 H H . SER A 1 222 ? -47.419 17.497 6.723 1.00 24.44 ? 222 SER A H 1 +ATOM 3611 H HA . SER A 1 222 ? -46.900 17.917 4.155 1.00 24.37 ? 222 SER A HA 1 +ATOM 3612 H HB2 . SER A 1 222 ? -46.452 15.612 5.780 1.00 24.69 ? 222 SER A HB2 1 +ATOM 3613 H HB3 . SER A 1 222 ? -45.921 15.694 4.277 1.00 24.69 ? 222 SER A HB3 1 +ATOM 3614 H HG . SER A 1 222 ? -44.376 16.297 5.637 1.00 24.00 ? 222 SER A HG 1 +ATOM 3615 N N . GLY A 1 223 ? -49.220 15.706 4.678 1.00 25.18 ? 223 GLY A N 1 +ATOM 3616 C CA . GLY A 1 223 ? -50.412 15.044 4.108 1.00 26.80 ? 223 GLY A CA 1 +ATOM 3617 C C . GLY A 1 223 ? -51.353 16.031 3.433 1.00 27.22 ? 223 GLY A C 1 +ATOM 3618 O O . GLY A 1 223 ? -51.825 15.786 2.279 1.00 26.30 ? 223 GLY A O 1 +ATOM 3619 H H . GLY A 1 223 ? -49.099 15.550 5.567 1.00 25.44 ? 223 GLY A H 1 +ATOM 3620 H HA2 . GLY A 1 223 ? -50.118 14.368 3.447 1.00 26.51 ? 223 GLY A HA2 1 +ATOM 3621 H HA3 . GLY A 1 223 ? -50.895 14.574 4.832 1.00 26.51 ? 223 GLY A HA3 1 +ATOM 3622 N N . THR A 1 224 ? -51.573 17.165 4.056 1.00 24.93 ? 224 THR A N 1 +ATOM 3623 C CA . THR A 1 224 ? -52.523 18.194 3.578 1.00 24.51 ? 224 THR A CA 1 +ATOM 3624 C C . THR A 1 224 ? -52.007 18.760 2.248 1.00 24.89 ? 224 THR A C 1 +ATOM 3625 O O . THR A 1 224 ? -52.829 18.984 1.287 1.00 27.15 ? 224 THR A O 1 +ATOM 3626 C CB . THR A 1 224 ? -52.679 19.286 4.650 1.00 30.45 ? 224 THR A CB 1 +ATOM 3627 O OG1 . THR A 1 224 ? -53.197 18.770 5.889 1.00 31.43 ? 224 THR A OG1 1 +ATOM 3628 C CG2 . THR A 1 224 ? -53.663 20.315 4.213 1.00 30.69 ? 224 THR A CG2 1 +ATOM 3629 H H . THR A 1 224 ? -51.167 17.396 4.842 1.00 25.37 ? 224 THR A H 1 +ATOM 3630 H HA . THR A 1 224 ? -53.400 17.763 3.426 1.00 25.71 ? 224 THR A HA 1 +ATOM 3631 H HB . THR A 1 224 ? -51.802 19.715 4.808 1.00 29.43 ? 224 THR A HB 1 +ATOM 3632 H HG1 . THR A 1 224 ? -53.174 19.304 6.472 1.00 30.11 ? 224 THR A HG1 1 +ATOM 3633 H HG21 . THR A 1 224 ? -53.353 20.741 3.376 1.00 30.61 ? 224 THR A HG21 1 +ATOM 3634 H HG22 . THR A 1 224 ? -53.753 21.003 4.917 1.00 30.62 ? 224 THR A HG22 1 +ATOM 3635 H HG23 . THR A 1 224 ? -54.541 19.888 4.058 1.00 30.62 ? 224 THR A HG23 1 +ATOM 3636 N N . PHE A 1 225 ? -50.703 19.009 2.157 1.00 24.68 ? 225 PHE A N 1 +ATOM 3637 C CA . PHE A 1 225 ? -50.071 19.568 0.939 1.00 25.04 ? 225 PHE A CA 1 +ATOM 3638 C C . PHE A 1 225 ? -50.305 18.604 -0.257 1.00 28.37 ? 225 PHE A C 1 +ATOM 3639 O O . PHE A 1 225 ? -50.799 19.065 -1.366 1.00 23.99 ? 225 PHE A O 1 +ATOM 3640 C CB . PHE A 1 225 ? -48.588 19.881 1.176 1.00 24.66 ? 225 PHE A CB 1 +ATOM 3641 C CG . PHE A 1 225 ? -47.874 20.520 0.009 1.00 25.05 ? 225 PHE A CG 1 +ATOM 3642 C CD1 . PHE A 1 225 ? -47.849 21.902 -0.147 1.00 25.25 ? 225 PHE A CD1 1 +ATOM 3643 C CD2 . PHE A 1 225 ? -47.213 19.741 -0.921 1.00 23.72 ? 225 PHE A CD2 1 +ATOM 3644 C CE1 . PHE A 1 225 ? -47.200 22.462 -1.229 1.00 24.29 ? 225 PHE A CE1 1 +ATOM 3645 C CE2 . PHE A 1 225 ? -46.578 20.312 -2.006 1.00 29.46 ? 225 PHE A CE2 1 +ATOM 3646 C CZ . PHE A 1 225 ? -46.572 21.675 -2.155 1.00 25.67 ? 225 PHE A CZ 1 +ATOM 3647 H H . PHE A 1 225 ? -50.109 18.862 2.831 1.00 24.81 ? 225 PHE A H 1 +ATOM 3648 H HA . PHE A 1 225 ? -50.529 20.420 0.726 1.00 25.52 ? 225 PHE A HA 1 +ATOM 3649 H HB2 . PHE A 1 225 ? -48.521 20.478 1.950 1.00 24.84 ? 225 PHE A HB2 1 +ATOM 3650 H HB3 . PHE A 1 225 ? -48.130 19.046 1.405 1.00 24.84 ? 225 PHE A HB3 1 +ATOM 3651 H HD1 . PHE A 1 225 ? -48.291 22.455 0.477 1.00 25.04 ? 225 PHE A HD1 1 +ATOM 3652 H HD2 . PHE A 1 225 ? -47.228 18.801 -0.832 1.00 25.30 ? 225 PHE A HD2 1 +ATOM 3653 H HE1 . PHE A 1 225 ? -47.194 23.400 -1.334 1.00 24.90 ? 225 PHE A HE1 1 +ATOM 3654 H HE2 . PHE A 1 225 ? -46.136 19.764 -2.636 1.00 26.94 ? 225 PHE A HE2 1 +ATOM 3655 H HZ . PHE A 1 225 ? -46.121 22.070 -2.884 1.00 26.08 ? 225 PHE A HZ 1 +ATOM 3656 N N . CYS A 1 226 ? -49.930 17.322 -0.130 1.00 26.09 ? 226 CYS A N 1 +ATOM 3657 C CA . CYS A 1 226 ? -50.038 16.382 -1.300 1.00 24.55 ? 226 CYS A CA 1 +ATOM 3658 C C . CYS A 1 226 ? -51.494 16.056 -1.621 1.00 27.60 ? 226 CYS A C 1 +ATOM 3659 O O . CYS A 1 226 ? -51.824 15.920 -2.828 1.00 23.97 ? 226 CYS A O 1 +ATOM 3660 C CB . CYS A 1 226 ? -49.131 15.183 -1.155 1.00 28.79 ? 226 CYS A CB 1 +ATOM 3661 S SG . CYS A 1 226 ? -49.463 14.056 0.215 1.00 42.35 ? 226 CYS A SG 1 +ATOM 3662 H H . CYS A 1 226 ? -49.605 16.935 0.631 1.00 26.24 ? 226 CYS A H 1 +ATOM 3663 H HA . CYS A 1 226 ? -49.693 16.886 -2.078 1.00 26.17 ? 226 CYS A HA 1 +ATOM 3664 H HB2 . CYS A 1 226 ? -49.173 14.660 -1.993 1.00 30.40 ? 226 CYS A HB2 1 +ATOM 3665 H HB3 . CYS A 1 226 ? -48.201 15.508 -1.059 1.00 30.40 ? 226 CYS A HB3 1 +ATOM 3666 H HG . CYS A 1 226 ? -48.626 13.340 -0.029 1.00 40.76 ? 226 CYS A HG 1 +ATOM 3667 N N . LEU A 1 227 ? -52.359 15.950 -0.624 1.00 25.25 ? 227 LEU A N 1 +ATOM 3668 C CA . LEU A 1 227 ? -53.800 15.656 -0.831 1.00 26.39 ? 227 LEU A CA 1 +ATOM 3669 C C . LEU A 1 227 ? -54.447 16.801 -1.630 1.00 27.72 ? 227 LEU A C 1 +ATOM 3670 O O . LEU A 1 227 ? -55.211 16.526 -2.630 1.00 25.59 ? 227 LEU A O 1 +ATOM 3671 C CB . LEU A 1 227 ? -54.495 15.472 0.513 1.00 24.98 ? 227 LEU A CB 1 +ATOM 3672 C CG . LEU A 1 227 ? -55.998 15.125 0.488 1.00 25.04 ? 227 LEU A CG 1 +ATOM 3673 C CD1 . LEU A 1 227 ? -56.295 13.860 -0.335 1.00 26.19 ? 227 LEU A CD1 1 +ATOM 3674 C CD2 . LEU A 1 227 ? -56.507 14.908 1.918 1.00 25.08 ? 227 LEU A CD2 1 +ATOM 3675 H H . LEU A 1 227 ? -52.120 16.047 0.250 1.00 26.05 ? 227 LEU A H 1 +ATOM 3676 H HA . LEU A 1 227 ? -53.872 14.825 -1.355 1.00 26.14 ? 227 LEU A HA 1 +ATOM 3677 H HB2 . LEU A 1 227 ? -54.026 14.773 1.008 1.00 25.43 ? 227 LEU A HB2 1 +ATOM 3678 H HB3 . LEU A 1 227 ? -54.387 16.302 1.020 1.00 25.34 ? 227 LEU A HB3 1 +ATOM 3679 H HG . LEU A 1 227 ? -56.492 15.884 0.091 1.00 25.25 ? 227 LEU A HG 1 +ATOM 3680 H HD11 . LEU A 1 227 ? -56.037 14.005 -1.262 1.00 25.84 ? 227 LEU A HD11 1 +ATOM 3681 H HD12 . LEU A 1 227 ? -57.247 13.661 -0.292 1.00 25.84 ? 227 LEU A HD12 1 +ATOM 3682 H HD13 . LEU A 1 227 ? -55.792 13.110 0.028 1.00 25.87 ? 227 LEU A HD13 1 +ATOM 3683 H HD21 . LEU A 1 227 ? -56.008 14.184 2.334 1.00 25.07 ? 227 LEU A HD21 1 +ATOM 3684 H HD22 . LEU A 1 227 ? -57.452 14.678 1.894 1.00 25.07 ? 227 LEU A HD22 1 +ATOM 3685 H HD23 . LEU A 1 227 ? -56.386 15.724 2.433 1.00 25.07 ? 227 LEU A HD23 1 +ATOM 3686 N N . ALA A 1 228 ? -54.197 18.053 -1.252 1.00 26.73 ? 228 ALA A N 1 +ATOM 3687 C CA . ALA A 1 228 ? -54.820 19.182 -1.965 1.00 29.07 ? 228 ALA A CA 1 +ATOM 3688 C C . ALA A 1 228 ? -54.287 19.212 -3.395 1.00 25.08 ? 228 ALA A C 1 +ATOM 3689 O O . ALA A 1 228 ? -55.111 19.409 -4.347 1.00 28.34 ? 228 ALA A O 1 +ATOM 3690 C CB . ALA A 1 228 ? -54.616 20.493 -1.243 1.00 29.53 ? 228 ALA A CB 1 +ATOM 3691 H H . ALA A 1 228 ? -53.656 18.302 -0.563 1.00 27.50 ? 228 ALA A H 1 +ATOM 3692 H HA . ALA A 1 228 ? -55.789 19.009 -2.011 1.00 27.92 ? 228 ALA A HA 1 +ATOM 3693 H HB1 . ALA A 1 228 ? -55.032 21.211 -1.749 1.00 29.39 ? 228 ALA A HB1 1 +ATOM 3694 H HB2 . ALA A 1 228 ? -55.020 20.444 -0.360 1.00 29.39 ? 228 ALA A HB2 1 +ATOM 3695 H HB3 . ALA A 1 228 ? -53.665 20.670 -1.154 1.00 29.39 ? 228 ALA A HB3 1 +ATOM 3696 N N . ASP A 1 229 ? -52.979 19.100 -3.590 1.00 24.57 ? 229 ASP A N 1 +ATOM 3697 C CA . ASP A 1 229 ? -52.362 19.170 -4.943 1.00 23.74 ? 229 ASP A CA 1 +ATOM 3698 C C . ASP A 1 229 ? -53.003 18.088 -5.850 1.00 27.75 ? 229 ASP A C 1 +ATOM 3699 O O . ASP A 1 229 ? -53.417 18.393 -7.002 1.00 26.68 ? 229 ASP A O 1 +ATOM 3700 C CB . ASP A 1 229 ? -50.840 18.997 -4.893 1.00 23.93 ? 229 ASP A CB 1 +ATOM 3701 C CG . ASP A 1 229 ? -50.145 19.108 -6.234 1.00 24.44 ? 229 ASP A CG 1 +ATOM 3702 O OD1 . ASP A 1 229 ? -50.378 20.140 -6.968 1.00 27.28 ? 229 ASP A OD1 1 +ATOM 3703 O OD2 . ASP A 1 229 ? -49.378 18.206 -6.587 1.00 23.94 ? 229 ASP A OD2 1 +ATOM 3704 H H . ASP A 1 229 ? -52.383 18.978 -2.911 1.00 24.49 ? 229 ASP A H 1 +ATOM 3705 H HA . ASP A 1 229 ? -52.560 20.057 -5.325 1.00 24.66 ? 229 ASP A HA 1 +ATOM 3706 H HB2 . ASP A 1 229 ? -50.465 19.679 -4.298 1.00 24.01 ? 229 ASP A HB2 1 +ATOM 3707 H HB3 . ASP A 1 229 ? -50.635 18.118 -4.514 1.00 24.01 ? 229 ASP A HB3 1 +ATOM 3708 N N . THR A 1 230 ? -53.023 16.834 -5.402 1.00 23.29 ? 230 THR A N 1 +ATOM 3709 C CA . THR A 1 230 ? -53.504 15.692 -6.235 1.00 25.47 ? 230 THR A CA 1 +ATOM 3710 C C . THR A 1 230 ? -54.997 15.899 -6.531 1.00 25.79 ? 230 THR A C 1 +ATOM 3711 O O . THR A 1 230 ? -55.415 15.704 -7.697 1.00 26.31 ? 230 THR A O 1 +ATOM 3712 C CB . THR A 1 230 ? -53.226 14.341 -5.544 1.00 26.03 ? 230 THR A CB 1 +ATOM 3713 O OG1 . THR A 1 230 ? -51.847 14.011 -5.709 1.00 25.53 ? 230 THR A OG1 1 +ATOM 3714 C CG2 . THR A 1 230 ? -54.080 13.215 -6.095 1.00 26.94 ? 230 THR A CG2 1 +ATOM 3715 H H . THR A 1 230 ? -52.755 16.585 -4.564 1.00 24.79 ? 230 THR A H 1 +ATOM 3716 H HA . THR A 1 230 ? -53.009 15.712 -7.090 1.00 25.21 ? 230 THR A HA 1 +ATOM 3717 H HB . THR A 1 230 ? -53.417 14.440 -4.578 1.00 25.99 ? 230 THR A HB 1 +ATOM 3718 H HG1 . THR A 1 230 ? -51.687 13.269 -5.264 1.00 26.31 ? 230 THR A HG1 1 +ATOM 3719 H HG21 . THR A 1 230 ? -55.034 13.393 -5.901 1.00 26.66 ? 230 THR A HG21 1 +ATOM 3720 H HG22 . THR A 1 230 ? -53.814 12.363 -5.669 1.00 26.66 ? 230 THR A HG22 1 +ATOM 3721 H HG23 . THR A 1 230 ? -53.949 13.149 -7.073 1.00 26.66 ? 230 THR A HG23 1 +ATOM 3722 N N . CYS A 1 231 ? -55.798 16.323 -5.566 1.00 25.97 ? 231 CYS A N 1 +ATOM 3723 C CA . CYS A 1 231 ? -57.264 16.473 -5.789 1.00 28.92 ? 231 CYS A CA 1 +ATOM 3724 C C . CYS A 1 231 ? -57.536 17.555 -6.873 1.00 30.07 ? 231 CYS A C 1 +ATOM 3725 O O . CYS A 1 231 ? -58.424 17.349 -7.769 1.00 27.59 ? 231 CYS A O 1 +ATOM 3726 C CB . CYS A 1 231 ? -58.017 16.794 -4.506 1.00 28.73 ? 231 CYS A CB 1 +ATOM 3727 S SG . CYS A 1 231 ? -58.305 15.384 -3.392 1.00 29.99 ? 231 CYS A SG 1 +ATOM 3728 H H . CYS A 1 231 ? -55.532 16.535 -4.717 1.00 26.60 ? 231 CYS A H 1 +ATOM 3729 H HA . CYS A 1 231 ? -57.601 15.607 -6.129 1.00 28.50 ? 231 CYS A HA 1 +ATOM 3730 H HB2 . CYS A 1 231 ? -57.507 17.478 -4.005 1.00 29.06 ? 231 CYS A HB2 1 +ATOM 3731 H HB3 . CYS A 1 231 ? -58.893 17.189 -4.740 1.00 29.07 ? 231 CYS A HB3 1 +ATOM 3732 H HG . CYS A 1 231 ? -58.825 15.990 -2.545 1.00 28.87 ? 231 CYS A HG 1 +ATOM 3733 N N . LEU A 1 232 ? -56.821 18.682 -6.814 0.52 28.70 ? 232 LEU A N 1 +ATOM 3734 C CA . LEU A 1 232 ? -56.998 19.791 -7.795 0.52 31.04 ? 232 LEU A CA 1 +ATOM 3735 C C . LEU A 1 232 ? -56.480 19.354 -9.177 0.52 31.15 ? 232 LEU A C 1 +ATOM 3736 O O . LEU A 1 232 ? -57.092 19.745 -10.196 0.52 33.03 ? 232 LEU A O 1 +ATOM 3737 C CB . LEU A 1 232 ? -56.300 21.049 -7.267 0.52 35.02 ? 232 LEU A CB 1 +ATOM 3738 C CG . LEU A 1 232 ? -56.902 21.630 -5.989 0.52 36.80 ? 232 LEU A CG 1 +ATOM 3739 C CD1 . LEU A 1 232 ? -56.008 22.708 -5.393 0.52 41.07 ? 232 LEU A CD1 1 +ATOM 3740 C CD2 . LEU A 1 232 ? -58.293 22.188 -6.236 0.52 40.35 ? 232 LEU A CD2 1 +ATOM 3741 H H . LEU A 1 232 ? -56.185 18.835 -6.180 0.52 29.61 ? 232 LEU A H 1 +ATOM 3742 H HA . LEU A 1 232 ? -57.962 19.971 -7.876 0.52 31.33 ? 232 LEU A HA 1 +ATOM 3743 H HB2 . LEU A 1 232 ? -55.360 20.835 -7.100 0.52 34.42 ? 232 LEU A HB2 1 +ATOM 3744 H HB3 . LEU A 1 232 ? -56.328 21.734 -7.965 0.52 34.43 ? 232 LEU A HB3 1 +ATOM 3745 H HG . LEU A 1 232 ? -56.981 20.900 -5.328 0.52 37.82 ? 232 LEU A HG 1 +ATOM 3746 H HD11 . LEU A 1 232 ? -55.123 22.339 -5.225 0.52 39.70 ? 232 LEU A HD11 1 +ATOM 3747 H HD12 . LEU A 1 232 ? -56.392 23.022 -4.556 0.52 39.70 ? 232 LEU A HD12 1 +ATOM 3748 H HD13 . LEU A 1 232 ? -55.937 23.452 -6.016 0.52 39.70 ? 232 LEU A HD13 1 +ATOM 3749 H HD21 . LEU A 1 232 ? -58.258 22.843 -6.955 0.52 39.24 ? 232 LEU A HD21 1 +ATOM 3750 H HD22 . LEU A 1 232 ? -58.621 22.614 -5.425 0.52 39.22 ? 232 LEU A HD22 1 +ATOM 3751 H HD23 . LEU A 1 232 ? -58.895 21.464 -6.486 0.52 39.19 ? 232 LEU A HD23 1 +ATOM 3752 N N . LEU A 1 233 ? -55.421 18.544 -9.241 1.00 27.94 ? 233 LEU A N 1 +ATOM 3753 C CA . LEU A 1 233 ? -54.921 18.019 -10.550 1.00 30.27 ? 233 LEU A CA 1 +ATOM 3754 C C . LEU A 1 233 ? -56.001 17.107 -11.151 1.00 31.89 ? 233 LEU A C 1 +ATOM 3755 O O . LEU A 1 233 ? -56.272 17.223 -12.405 1.00 32.53 ? 233 LEU A O 1 +ATOM 3756 C CB . LEU A 1 233 ? -53.590 17.317 -10.328 1.00 35.91 ? 233 LEU A CB 1 +ATOM 3757 C CG . LEU A 1 233 ? -52.602 17.224 -11.472 1.00 47.13 ? 233 LEU A CG 1 +ATOM 3758 C CD1 . LEU A 1 233 ? -52.355 18.572 -12.107 1.00 42.91 ? 233 LEU A CD1 1 +ATOM 3759 C CD2 . LEU A 1 233 ? -51.299 16.651 -10.916 1.00 53.96 ? 233 LEU A CD2 1 +ATOM 3760 H H . LEU A 1 233 ? -54.966 18.308 -8.493 1.00 29.53 ? 233 LEU A H 1 +ATOM 3761 H HA . LEU A 1 233 ? -54.790 18.784 -11.153 1.00 31.16 ? 233 LEU A HA 1 +ATOM 3762 H HB2 . LEU A 1 233 ? -53.138 17.772 -9.588 1.00 36.75 ? 233 LEU A HB2 1 +ATOM 3763 H HB3 . LEU A 1 233 ? -53.782 16.406 -10.024 1.00 36.77 ? 233 LEU A HB3 1 +ATOM 3764 H HG . LEU A 1 233 ? -52.959 16.605 -12.157 1.00 45.10 ? 233 LEU A HG 1 +ATOM 3765 H HD11 . LEU A 1 233 ? -53.180 18.901 -12.505 1.00 44.09 ? 233 LEU A HD11 1 +ATOM 3766 H HD12 . LEU A 1 233 ? -51.677 18.482 -12.803 1.00 44.15 ? 233 LEU A HD12 1 +ATOM 3767 H HD13 . LEU A 1 233 ? -52.044 19.200 -11.432 1.00 44.15 ? 233 LEU A HD13 1 +ATOM 3768 H HD21 . LEU A 1 233 ? -50.895 17.292 -10.307 1.00 51.71 ? 233 LEU A HD21 1 +ATOM 3769 H HD22 . LEU A 1 233 ? -50.685 16.471 -11.650 1.00 51.75 ? 233 LEU A HD22 1 +ATOM 3770 H HD23 . LEU A 1 233 ? -51.485 15.823 -10.439 1.00 51.75 ? 233 LEU A HD23 1 +ATOM 3771 N N . LEU A 1 234 ? -56.575 16.184 -10.353 1.00 29.38 ? 234 LEU A N 1 +ATOM 3772 C CA . LEU A 1 234 ? -57.657 15.279 -10.840 1.00 29.08 ? 234 LEU A CA 1 +ATOM 3773 C C . LEU A 1 234 ? -58.903 16.044 -11.347 1.00 32.14 ? 234 LEU A C 1 +ATOM 3774 O O . LEU A 1 234 ? -59.499 15.616 -12.352 1.00 32.21 ? 234 LEU A O 1 +ATOM 3775 C CB . LEU A 1 234 ? -58.062 14.279 -9.761 1.00 29.79 ? 234 LEU A CB 1 +ATOM 3776 C CG . LEU A 1 234 ? -57.000 13.240 -9.429 1.00 30.42 ? 234 LEU A CG 1 +ATOM 3777 C CD1 . LEU A 1 234 ? -57.398 12.459 -8.186 1.00 32.95 ? 234 LEU A CD1 1 +ATOM 3778 C CD2 . LEU A 1 234 ? -56.736 12.303 -10.603 1.00 32.13 ? 234 LEU A CD2 1 +ATOM 3779 H H . LEU A 1 234 ? -56.341 16.064 -9.480 1.00 29.88 ? 234 LEU A H 1 +ATOM 3780 H HA . LEU A 1 234 ? -57.291 14.778 -11.604 1.00 29.85 ? 234 LEU A HA 1 +ATOM 3781 H HB2 . LEU A 1 234 ? -58.281 14.773 -8.946 1.00 29.78 ? 234 LEU A HB2 1 +ATOM 3782 H HB3 . LEU A 1 234 ? -58.871 13.815 -10.054 1.00 29.78 ? 234 LEU A HB3 1 +ATOM 3783 H HG . LEU A 1 234 ? -56.159 13.718 -9.230 1.00 31.07 ? 234 LEU A HG 1 +ATOM 3784 H HD11 . LEU A 1 234 ? -57.526 13.073 -7.443 1.00 32.15 ? 234 LEU A HD11 1 +ATOM 3785 H HD12 . LEU A 1 234 ? -56.694 11.824 -7.962 1.00 32.15 ? 234 LEU A HD12 1 +ATOM 3786 H HD13 . LEU A 1 234 ? -58.226 11.977 -8.355 1.00 32.15 ? 234 LEU A HD13 1 +ATOM 3787 H HD21 . LEU A 1 234 ? -57.576 11.912 -10.902 1.00 31.60 ? 234 LEU A HD21 1 +ATOM 3788 H HD22 . LEU A 1 234 ? -56.131 11.594 -10.323 1.00 31.59 ? 234 LEU A HD22 1 +ATOM 3789 H HD23 . LEU A 1 234 ? -56.332 12.802 -11.335 1.00 31.58 ? 234 LEU A HD23 1 +ATOM 3790 N N . MET A 1 235 ? -59.327 17.100 -10.645 0.52 31.34 ? 235 MET A N 1 +ATOM 3791 C CA . MET A 1 235 ? -60.473 17.964 -11.040 0.52 34.32 ? 235 MET A CA 1 +ATOM 3792 C C . MET A 1 235 ? -60.158 18.717 -12.351 0.52 33.99 ? 235 MET A C 1 +ATOM 3793 O O . MET A 1 235 ? -61.127 19.031 -13.055 0.52 37.60 ? 235 MET A O 1 +ATOM 3794 C CB . MET A 1 235 ? -60.861 18.932 -9.910 0.52 35.23 ? 235 MET A CB 1 +ATOM 3795 C CG . MET A 1 235 ? -61.520 18.217 -8.719 0.52 36.43 ? 235 MET A CG 1 +ATOM 3796 S SD . MET A 1 235 ? -61.846 19.254 -7.245 0.52 39.03 ? 235 MET A SD 1 +ATOM 3797 C CE . MET A 1 235 ? -63.173 20.278 -7.874 0.52 41.76 ? 235 MET A CE 1 +ATOM 3798 H H . MET A 1 235 ? -58.931 17.354 -9.864 0.52 32.23 ? 235 MET A H 1 +ATOM 3799 H HA . MET A 1 235 ? -61.238 17.370 -11.216 0.52 33.84 ? 235 MET A HA 1 +ATOM 3800 H HB2 . MET A 1 235 ? -60.058 19.395 -9.601 0.52 35.32 ? 235 MET A HB2 1 +ATOM 3801 H HB3 . MET A 1 235 ? -61.479 19.601 -10.264 0.52 35.33 ? 235 MET A HB3 1 +ATOM 3802 H HG2 . MET A 1 235 ? -62.370 17.831 -9.018 0.52 36.75 ? 235 MET A HG2 1 +ATOM 3803 H HG3 . MET A 1 235 ? -60.942 17.474 -8.445 0.52 36.72 ? 235 MET A HG3 1 +ATOM 3804 H HE1 . MET A 1 235 ? -63.451 20.899 -7.191 0.52 40.94 ? 235 MET A HE1 1 +ATOM 3805 H HE2 . MET A 1 235 ? -62.862 20.767 -8.647 0.52 40.94 ? 235 MET A HE2 1 +ATOM 3806 H HE3 . MET A 1 235 ? -63.918 19.719 -8.125 0.52 40.94 ? 235 MET A HE3 1 +ATOM 3807 N N . ASP A 1 236 ? -58.882 18.927 -12.709 1.00 34.61 ? 236 ASP A N 1 +ATOM 3808 C CA . ASP A 1 236 ? -58.454 19.520 -14.022 1.00 36.50 ? 236 ASP A CA 1 +ATOM 3809 C C . ASP A 1 236 ? -58.543 18.482 -15.166 1.00 39.86 ? 236 ASP A C 1 +ATOM 3810 O O . ASP A 1 236 ? -58.778 18.864 -16.359 1.00 37.56 ? 236 ASP A O 1 +ATOM 3811 C CB . ASP A 1 236 ? -56.960 19.879 -14.051 1.00 44.84 ? 236 ASP A CB 1 +ATOM 3812 C CG . ASP A 1 236 ? -56.515 21.301 -13.737 1.00 59.58 ? 236 ASP A CG 1 +ATOM 3813 O OD1 . ASP A 1 236 ? -57.304 22.192 -13.980 1.00 53.09 ? 236 ASP A OD1 1 +ATOM 3814 O OD2 . ASP A 1 236 ? -55.297 21.488 -13.326 1.00 67.62 ? 236 ASP A OD2 1 +ATOM 3815 H H . ASP A 1 236 ? -58.213 18.749 -12.118 1.00 34.58 ? 236 ASP A H 1 +ATOM 3816 H HA . ASP A 1 236 ? -59.005 20.309 -14.234 1.00 38.24 ? 236 ASP A HA 1 +ATOM 3817 H HB2 . ASP A 1 236 ? -56.502 19.299 -13.410 1.00 45.59 ? 236 ASP A HB2 1 +ATOM 3818 H HB3 . ASP A 1 236 ? -56.611 19.664 -14.941 1.00 45.66 ? 236 ASP A HB3 1 +ATOM 3819 N N . LYS A 1 237 ? -58.236 17.226 -14.866 1.00 33.35 ? 237 LYS A N 1 +ATOM 3820 C CA . LYS A 1 237 ? -57.974 16.157 -15.848 1.00 33.14 ? 237 LYS A CA 1 +ATOM 3821 C C . LYS A 1 237 ? -59.303 15.497 -16.256 1.00 32.36 ? 237 LYS A C 1 +ATOM 3822 O O . LYS A 1 237 ? -59.425 15.118 -17.426 1.00 31.01 ? 237 LYS A O 1 +ATOM 3823 C CB . LYS A 1 237 ? -56.997 15.139 -15.226 1.00 37.82 ? 237 LYS A CB 1 +ATOM 3824 C CG . LYS A 1 237 ? -56.252 14.245 -16.187 1.00 44.45 ? 237 LYS A CG 1 +ATOM 3825 C CD . LYS A 1 237 ? -55.170 13.389 -15.537 1.00 49.14 ? 237 LYS A CD 1 +ATOM 3826 C CE . LYS A 1 237 ? -54.596 12.400 -16.527 1.00 59.48 ? 237 LYS A CE 1 +ATOM 3827 N NZ . LYS A 1 237 ? -53.323 11.828 -16.046 1.00 72.01 ? 237 LYS A NZ 1 +ATOM 3828 H H . LYS A 1 237 ? -58.171 16.941 -14.004 1.00 34.75 ? 237 LYS A H 1 +ATOM 3829 H HA . LYS A 1 237 ? -57.557 16.557 -16.646 1.00 33.89 ? 237 LYS A HA 1 +ATOM 3830 H HB2 . LYS A 1 237 ? -56.337 15.634 -14.697 1.00 38.06 ? 237 LYS A HB2 1 +ATOM 3831 H HB3 . LYS A 1 237 ? -57.502 14.570 -14.607 1.00 38.07 ? 237 LYS A HB3 1 +ATOM 3832 H HG2 . LYS A 1 237 ? -56.899 13.654 -16.629 1.00 43.81 ? 237 LYS A HG2 1 +ATOM 3833 H HG3 . LYS A 1 237 ? -55.840 14.804 -16.880 1.00 43.81 ? 237 LYS A HG3 1 +ATOM 3834 H HD2 . LYS A 1 237 ? -54.452 13.967 -15.203 1.00 50.23 ? 237 LYS A HD2 1 +ATOM 3835 H HD3 . LYS A 1 237 ? -55.553 12.900 -14.777 1.00 50.20 ? 237 LYS A HD3 1 +ATOM 3836 H HE2 . LYS A 1 237 ? -55.234 11.676 -16.674 1.00 59.46 ? 237 LYS A HE2 1 +ATOM 3837 H HE3 . LYS A 1 237 ? -54.440 12.845 -17.382 1.00 59.44 ? 237 LYS A HE3 1 +ATOM 3838 H HZ1 . LYS A 1 237 ? -52.720 12.490 -15.903 1.00 67.82 ? 237 LYS A HZ1 1 +ATOM 3839 H HZ2 . LYS A 1 237 ? -52.992 11.252 -16.664 1.00 67.86 ? 237 LYS A HZ2 1 +ATOM 3840 H HZ3 . LYS A 1 237 ? -53.462 11.379 -15.269 1.00 67.86 ? 237 LYS A HZ3 1 +ATOM 3841 N N . ARG A 1 238 ? -60.261 15.334 -15.349 1.00 32.28 ? 238 ARG A N 1 +ATOM 3842 C CA . ARG A 1 238 ? -61.434 14.420 -15.554 1.00 32.96 ? 238 ARG A CA 1 +ATOM 3843 C C . ARG A 1 238 ? -62.563 15.166 -16.291 1.00 35.15 ? 238 ARG A C 1 +ATOM 3844 O O . ARG A 1 238 ? -62.677 16.429 -16.185 1.00 29.22 ? 238 ARG A O 1 +ATOM 3845 C CB . ARG A 1 238 ? -61.959 13.852 -14.219 1.00 37.07 ? 238 ARG A CB 1 +ATOM 3846 C CG . ARG A 1 238 ? -61.068 12.787 -13.558 1.00 36.57 ? 238 ARG A CG 1 +ATOM 3847 C CD . ARG A 1 238 ? -61.706 12.187 -12.298 1.00 35.08 ? 238 ARG A CD 1 +ATOM 3848 N NE . ARG A 1 238 ? -60.881 11.157 -11.671 1.00 37.88 ? 238 ARG A NE 1 +ATOM 3849 C CZ . ARG A 1 238 ? -61.146 10.571 -10.522 1.00 38.01 ? 238 ARG A CZ 1 +ATOM 3850 N NH1 . ARG A 1 238 ? -62.263 10.893 -9.914 1.00 43.52 ? 238 ARG A NH1 1 +ATOM 3851 N NH2 . ARG A 1 238 ? -60.315 9.689 -9.986 1.00 42.28 ? 238 ARG A NH2 1 +ATOM 3852 H H . ARG A 1 238 ? -60.257 15.759 -14.540 1.00 32.48 ? 238 ARG A H 1 +ATOM 3853 H HA . ARG A 1 238 ? -61.138 13.665 -16.120 1.00 33.98 ? 238 ARG A HA 1 +ATOM 3854 H HB2 . ARG A 1 238 ? -62.086 14.598 -13.582 1.00 35.94 ? 238 ARG A HB2 1 +ATOM 3855 H HB3 . ARG A 1 238 ? -62.843 13.443 -14.387 1.00 35.95 ? 238 ARG A HB3 1 +ATOM 3856 H HG2 . ARG A 1 238 ? -60.901 12.058 -14.205 1.00 36.33 ? 238 ARG A HG2 1 +ATOM 3857 H HG3 . ARG A 1 238 ? -60.193 13.184 -13.322 1.00 36.33 ? 238 ARG A HG3 1 +ATOM 3858 H HD2 . ARG A 1 238 ? -61.873 12.910 -11.644 1.00 36.11 ? 238 ARG A HD2 1 +ATOM 3859 H HD3 . ARG A 1 238 ? -62.577 11.789 -12.542 1.00 36.10 ? 238 ARG A HD3 1 +ATOM 3860 H HE . ARG A 1 238 ? -60.100 10.952 -12.069 1.00 37.50 ? 238 ARG A HE 1 +ATOM 3861 H HH11 . ARG A 1 238 ? -62.816 11.505 -10.270 1.00 41.50 ? 238 ARG A HH11 1 +ATOM 3862 H HH12 . ARG A 1 238 ? -62.471 10.499 -9.133 1.00 41.53 ? 238 ARG A HH12 1 +ATOM 3863 H HH21 . ARG A 1 238 ? -59.558 9.465 -10.418 1.00 40.79 ? 238 ARG A HH21 1 +ATOM 3864 H HH22 . ARG A 1 238 ? -60.530 9.276 -9.217 1.00 40.82 ? 238 ARG A HH22 1 +ATOM 3865 N N . LYS A 1 239 ? -63.401 14.448 -17.035 1.00 33.53 ? 239 LYS A N 1 +ATOM 3866 C CA . LYS A 1 239 ? -64.595 15.094 -17.663 1.00 39.12 ? 239 LYS A CA 1 +ATOM 3867 C C . LYS A 1 239 ? -65.560 15.585 -16.590 1.00 42.47 ? 239 LYS A C 1 +ATOM 3868 O O . LYS A 1 239 ? -66.228 16.588 -16.821 1.00 40.64 ? 239 LYS A O 1 +ATOM 3869 C CB . LYS A 1 239 ? -65.367 14.168 -18.610 1.00 42.73 ? 239 LYS A CB 1 +ATOM 3870 C CG . LYS A 1 239 ? -64.580 13.709 -19.821 1.00 49.23 ? 239 LYS A CG 1 +ATOM 3871 C CD . LYS A 1 239 ? -65.390 12.870 -20.793 1.00 50.80 ? 239 LYS A CD 1 +ATOM 3872 C CE . LYS A 1 239 ? -64.617 12.607 -22.066 1.00 55.78 ? 239 LYS A CE 1 +ATOM 3873 N NZ . LYS A 1 239 ? -65.477 11.875 -23.020 1.00 59.03 ? 239 LYS A NZ 1 +ATOM 3874 H H . LYS A 1 239 ? -63.301 13.557 -17.202 1.00 35.21 ? 239 LYS A H 1 +ATOM 3875 H HA . LYS A 1 239 ? -64.282 15.873 -18.178 1.00 39.22 ? 239 LYS A HA 1 +ATOM 3876 H HB2 . LYS A 1 239 ? -65.654 13.377 -18.107 1.00 43.29 ? 239 LYS A HB2 1 +ATOM 3877 H HB3 . LYS A 1 239 ? -66.171 14.635 -18.919 1.00 43.29 ? 239 LYS A HB3 1 +ATOM 3878 H HG2 . LYS A 1 239 ? -64.235 14.498 -20.291 1.00 47.99 ? 239 LYS A HG2 1 +ATOM 3879 H HG3 . LYS A 1 239 ? -63.809 13.184 -19.514 1.00 47.96 ? 239 LYS A HG3 1 +ATOM 3880 H HD2 . LYS A 1 239 ? -65.618 12.013 -20.372 1.00 51.58 ? 239 LYS A HD2 1 +ATOM 3881 H HD3 . LYS A 1 239 ? -66.222 13.338 -21.012 1.00 51.58 ? 239 LYS A HD3 1 +ATOM 3882 H HE2 . LYS A 1 239 ? -64.332 13.451 -22.466 1.00 55.33 ? 239 LYS A HE2 1 +ATOM 3883 H HE3 . LYS A 1 239 ? -63.821 12.074 -21.871 1.00 55.33 ? 239 LYS A HE3 1 +ATOM 3884 H HZ1 . LYS A 1 239 ? -65.754 11.095 -22.649 1.00 58.04 ? 239 LYS A HZ1 1 +ATOM 3885 H HZ2 . LYS A 1 239 ? -65.009 11.693 -23.777 1.00 58.05 ? 239 LYS A HZ2 1 +ATOM 3886 H HZ3 . LYS A 1 239 ? -66.198 12.380 -23.232 1.00 58.05 ? 239 LYS A HZ3 1 +ATOM 3887 N N . ASP A 1 240 ? -65.665 14.899 -15.452 1.00 44.07 ? 240 ASP A N 1 +ATOM 3888 C CA . ASP A 1 240 ? -66.649 15.246 -14.398 1.00 40.83 ? 240 ASP A CA 1 +ATOM 3889 C C . ASP A 1 240 ? -65.880 15.570 -13.113 1.00 40.68 ? 240 ASP A C 1 +ATOM 3890 O O . ASP A 1 240 ? -65.613 14.680 -12.331 1.00 42.28 ? 240 ASP A O 1 +ATOM 3891 C CB . ASP A 1 240 ? -67.629 14.102 -14.161 1.00 43.90 ? 240 ASP A CB 1 +ATOM 3892 C CG . ASP A 1 240 ? -68.671 14.390 -13.089 1.00 49.36 ? 240 ASP A CG 1 +ATOM 3893 O OD1 . ASP A 1 240 ? -68.712 15.559 -12.575 1.00 43.56 ? 240 ASP A OD1 1 +ATOM 3894 O OD2 . ASP A 1 240 ? -69.411 13.438 -12.743 1.00 54.71 ? 240 ASP A OD2 1 +ATOM 3895 H H . ASP A 1 240 ? -65.145 14.178 -15.254 1.00 42.88 ? 240 ASP A H 1 +ATOM 3896 H HA . ASP A 1 240 ? -67.165 16.029 -14.686 1.00 41.99 ? 240 ASP A HA 1 +ATOM 3897 H HB2 . ASP A 1 240 ? -68.096 13.907 -14.999 1.00 44.38 ? 240 ASP A HB2 1 +ATOM 3898 H HB3 . ASP A 1 240 ? -67.130 13.301 -13.898 1.00 44.38 ? 240 ASP A HB3 1 +ATOM 3899 N N . PRO A 1 241 ? -65.567 16.870 -12.884 0.52 40.79 ? 241 PRO A N 1 +ATOM 3900 C CA . PRO A 1 241 ? -64.824 17.342 -11.708 0.52 41.08 ? 241 PRO A CA 1 +ATOM 3901 C C . PRO A 1 241 ? -65.461 16.949 -10.369 0.52 44.24 ? 241 PRO A C 1 +ATOM 3902 O O . PRO A 1 241 ? -64.767 16.845 -9.372 0.52 40.36 ? 241 PRO A O 1 +ATOM 3903 C CB . PRO A 1 241 ? -64.903 18.875 -11.789 0.52 42.60 ? 241 PRO A CB 1 +ATOM 3904 C CG . PRO A 1 241 ? -65.216 19.187 -13.236 0.52 43.35 ? 241 PRO A CG 1 +ATOM 3905 C CD . PRO A 1 241 ? -65.946 17.976 -13.773 0.52 42.35 ? 241 PRO A CD 1 +ATOM 3906 H HA . PRO A 1 241 ? -63.881 17.044 -11.755 0.52 41.90 ? 241 PRO A HA 1 +ATOM 3907 H HB2 . PRO A 1 241 ? -65.610 19.221 -11.202 0.52 42.42 ? 241 PRO A HB2 1 +ATOM 3908 H HB3 . PRO A 1 241 ? -64.050 19.282 -11.525 0.52 42.42 ? 241 PRO A HB3 1 +ATOM 3909 H HG2 . PRO A 1 241 ? -65.779 19.984 -13.303 0.52 42.94 ? 241 PRO A HG2 1 +ATOM 3910 H HG3 . PRO A 1 241 ? -64.392 19.342 -13.741 0.52 42.94 ? 241 PRO A HG3 1 +ATOM 3911 H HD2 . PRO A 1 241 ? -66.910 18.118 -13.756 0.52 42.21 ? 241 PRO A HD2 1 +ATOM 3912 H HD3 . PRO A 1 241 ? -65.674 17.790 -14.691 0.52 42.21 ? 241 PRO A HD3 1 +ATOM 3913 N N . SER A 1 242 ? -66.784 16.789 -10.382 1.00 43.56 ? 242 SER A N 1 +ATOM 3914 C CA . SER A 1 242 ? -67.591 16.458 -9.177 1.00 43.41 ? 242 SER A CA 1 +ATOM 3915 C C . SER A 1 242 ? -67.378 14.991 -8.771 1.00 39.30 ? 242 SER A C 1 +ATOM 3916 O O . SER A 1 242 ? -67.799 14.655 -7.675 1.00 43.79 ? 242 SER A O 1 +ATOM 3917 C CB . SER A 1 242 ? -69.058 16.792 -9.437 1.00 49.87 ? 242 SER A CB 1 +ATOM 3918 O OG . SER A 1 242 ? -69.712 15.768 -10.177 1.00 49.44 ? 242 SER A OG 1 +ATOM 3919 H H . SER A 1 242 ? -67.265 16.921 -11.148 1.00 43.51 ? 242 SER A H 1 +ATOM 3920 H HA . SER A 1 242 ? -67.271 17.028 -8.436 1.00 43.75 ? 242 SER A HA 1 +ATOM 3921 H HB2 . SER A 1 242 ? -69.517 16.966 -8.579 1.00 48.18 ? 242 SER A HB2 1 +ATOM 3922 H HB3 . SER A 1 242 ? -69.108 17.613 -9.986 1.00 48.17 ? 242 SER A HB3 1 +ATOM 3923 H HG . SER A 1 242 ? -70.661 15.983 -10.187 1.00 49.68 ? 242 SER A HG 1 +ATOM 3924 N N . SER A 1 243 ? -66.778 14.150 -9.620 1.00 38.59 ? 243 SER A N 1 +ATOM 3925 C CA . SER A 1 243 ? -66.437 12.730 -9.343 1.00 42.57 ? 243 SER A CA 1 +ATOM 3926 C C . SER A 1 243 ? -65.259 12.628 -8.362 1.00 37.75 ? 243 SER A C 1 +ATOM 3927 O O . SER A 1 243 ? -65.000 11.505 -7.929 1.00 41.38 ? 243 SER A O 1 +ATOM 3928 C CB . SER A 1 243 ? -66.128 11.932 -10.633 1.00 39.67 ? 243 SER A CB 1 +ATOM 3929 O OG . SER A 1 243 ? -64.946 12.368 -11.279 1.00 38.64 ? 243 SER A OG 1 +ATOM 3930 H H . SER A 1 243 ? -66.538 14.397 -10.468 1.00 39.68 ? 243 SER A H 1 +ATOM 3931 H HA . SER A 1 243 ? -67.220 12.312 -8.909 1.00 40.31 ? 243 SER A HA 1 +ATOM 3932 H HB2 . SER A 1 243 ? -66.039 10.973 -10.407 1.00 40.10 ? 243 SER A HB2 1 +ATOM 3933 H HB3 . SER A 1 243 ? -66.886 12.025 -11.261 1.00 40.10 ? 243 SER A HB3 1 +ATOM 3934 H HG . SER A 1 243 ? -64.729 11.481 -11.983 1.00 40.73 ? 243 SER A HG 1 +ATOM 3935 N N . VAL A 1 244 ? -64.516 13.718 -8.106 1.00 37.45 ? 244 VAL A N 1 +ATOM 3936 C CA . VAL A 1 244 ? -63.265 13.598 -7.281 1.00 33.05 ? 244 VAL A CA 1 +ATOM 3937 C C . VAL A 1 244 ? -63.706 13.409 -5.832 1.00 33.36 ? 244 VAL A C 1 +ATOM 3938 O O . VAL A 1 244 ? -64.376 14.259 -5.297 1.00 32.55 ? 244 VAL A O 1 +ATOM 3939 C CB . VAL A 1 244 ? -62.263 14.752 -7.500 1.00 36.47 ? 244 VAL A CB 1 +ATOM 3940 C CG1 . VAL A 1 244 ? -61.101 14.700 -6.490 1.00 36.72 ? 244 VAL A CG1 1 +ATOM 3941 C CG2 . VAL A 1 244 ? -61.700 14.739 -8.919 1.00 33.46 ? 244 VAL A CG2 1 +ATOM 3942 H H . VAL A 1 244 ? -64.705 14.557 -8.405 1.00 36.45 ? 244 VAL A H 1 +ATOM 3943 H HA . VAL A 1 244 ? -62.818 12.778 -7.557 1.00 34.56 ? 244 VAL A HA 1 +ATOM 3944 H HB . VAL A 1 244 ? -62.748 15.604 -7.368 1.00 35.26 ? 244 VAL A HB 1 +ATOM 3945 H HG11 . VAL A 1 244 ? -61.449 14.778 -5.585 1.00 36.64 ? 244 VAL A HG11 1 +ATOM 3946 H HG12 . VAL A 1 244 ? -60.488 15.436 -6.664 1.00 36.65 ? 244 VAL A HG12 1 +ATOM 3947 H HG13 . VAL A 1 244 ? -60.626 13.855 -6.583 1.00 36.65 ? 244 VAL A HG13 1 +ATOM 3948 H HG21 . VAL A 1 244 ? -61.368 13.847 -9.127 1.00 34.37 ? 244 VAL A HG21 1 +ATOM 3949 H HG22 . VAL A 1 244 ? -60.971 15.378 -8.988 1.00 34.38 ? 244 VAL A HG22 1 +ATOM 3950 H HG23 . VAL A 1 244 ? -62.403 14.978 -9.550 1.00 34.37 ? 244 VAL A HG23 1 +ATOM 3951 N N . ASP A 1 245 ? -63.341 12.284 -5.234 1.00 31.24 ? 245 ASP A N 1 +ATOM 3952 C CA . ASP A 1 245 ? -63.745 11.939 -3.853 1.00 34.06 ? 245 ASP A CA 1 +ATOM 3953 C C . ASP A 1 245 ? -62.512 12.056 -2.938 1.00 29.68 ? 245 ASP A C 1 +ATOM 3954 O O . ASP A 1 245 ? -61.676 11.162 -2.987 1.00 30.31 ? 245 ASP A O 1 +ATOM 3955 C CB . ASP A 1 245 ? -64.286 10.515 -3.834 1.00 37.78 ? 245 ASP A CB 1 +ATOM 3956 C CG . ASP A 1 245 ? -64.861 10.088 -2.488 1.00 49.73 ? 245 ASP A CG 1 +ATOM 3957 O OD1 . ASP A 1 245 ? -64.551 10.722 -1.447 1.00 40.47 ? 245 ASP A OD1 1 +ATOM 3958 O OD2 . ASP A 1 245 ? -65.645 9.139 -2.511 1.00 56.78 ? 245 ASP A OD2 1 +ATOM 3959 H H . ASP A 1 245 ? -62.819 11.655 -5.636 1.00 32.39 ? 245 ASP A H 1 +ATOM 3960 H HA . ASP A 1 245 ? -64.445 12.561 -3.548 1.00 33.29 ? 245 ASP A HA 1 +ATOM 3961 H HB2 . ASP A 1 245 ? -64.994 10.439 -4.506 1.00 39.34 ? 245 ASP A HB2 1 +ATOM 3962 H HB3 . ASP A 1 245 ? -63.570 9.894 -4.077 1.00 39.32 ? 245 ASP A HB3 1 +ATOM 3963 N N . ILE A 1 246 ? -62.469 13.081 -2.108 1.00 31.20 ? 246 ILE A N 1 +ATOM 3964 C CA . ILE A 1 246 ? -61.233 13.419 -1.341 1.00 36.05 ? 246 ILE A CA 1 +ATOM 3965 C C . ILE A 1 246 ? -60.942 12.289 -0.333 1.00 32.14 ? 246 ILE A C 1 +ATOM 3966 O O . ILE A 1 246 ? -59.786 11.942 -0.145 1.00 28.41 ? 246 ILE A O 1 +ATOM 3967 C CB . ILE A 1 246 ? -61.358 14.833 -0.732 1.00 35.87 ? 246 ILE A CB 1 +ATOM 3968 C CG1 . ILE A 1 246 ? -60.125 15.207 0.090 1.00 36.01 ? 246 ILE A CG1 1 +ATOM 3969 C CG2 . ILE A 1 246 ? -62.612 14.947 0.112 1.00 38.57 ? 246 ILE A CG2 1 +ATOM 3970 C CD1 . ILE A 1 246 ? -60.099 16.679 0.502 1.00 40.14 ? 246 ILE A CD1 1 +ATOM 3971 H H . ILE A 1 246 ? -63.168 13.645 -1.977 1.00 31.96 ? 246 ILE A H 1 +ATOM 3972 H HA . ILE A 1 246 ? -60.494 13.442 -1.975 1.00 34.27 ? 246 ILE A HA 1 +ATOM 3973 H HB . ILE A 1 246 ? -61.432 15.479 -1.478 1.00 36.43 ? 246 ILE A HB 1 +ATOM 3974 H HG12 . ILE A 1 246 ? -60.101 14.652 0.898 1.00 36.90 ? 246 ILE A HG12 1 +ATOM 3975 H HG13 . ILE A 1 246 ? -59.321 15.011 -0.438 1.00 36.90 ? 246 ILE A HG13 1 +ATOM 3976 H HG21 . ILE A 1 246 ? -63.394 14.750 -0.427 1.00 37.69 ? 246 ILE A HG21 1 +ATOM 3977 H HG22 . ILE A 1 246 ? -62.688 15.850 0.465 1.00 37.71 ? 246 ILE A HG22 1 +ATOM 3978 H HG23 . ILE A 1 246 ? -62.565 14.316 0.852 1.00 37.70 ? 246 ILE A HG23 1 +ATOM 3979 H HD11 . ILE A 1 246 ? -60.241 17.239 -0.281 1.00 38.81 ? 246 ILE A HD11 1 +ATOM 3980 H HD12 . ILE A 1 246 ? -59.235 16.890 0.898 1.00 38.81 ? 246 ILE A HD12 1 +ATOM 3981 H HD13 . ILE A 1 246 ? -60.802 16.849 1.153 1.00 38.81 ? 246 ILE A HD13 1 +ATOM 3982 N N . LYS A 1 247 ? -61.966 11.664 0.236 1.00 32.75 ? 247 LYS A N 1 +ATOM 3983 C CA . LYS A 1 247 ? -61.772 10.558 1.194 1.00 30.64 ? 247 LYS A CA 1 +ATOM 3984 C C . LYS A 1 247 ? -61.134 9.382 0.463 1.00 32.11 ? 247 LYS A C 1 +ATOM 3985 O O . LYS A 1 247 ? -60.249 8.729 1.050 1.00 28.35 ? 247 LYS A O 1 +ATOM 3986 C CB . LYS A 1 247 ? -63.078 10.101 1.863 1.00 36.87 ? 247 LYS A CB 1 +ATOM 3987 C CG . LYS A 1 247 ? -63.822 11.130 2.698 1.00 50.29 ? 247 LYS A CG 1 +ATOM 3988 C CD . LYS A 1 247 ? -65.343 10.875 2.730 1.00 65.73 ? 247 LYS A CD 1 +ATOM 3989 C CE . LYS A 1 247 ? -65.948 10.961 1.336 1.00 73.85 ? 247 LYS A CE 1 +ATOM 3990 N NZ . LYS A 1 247 ? -67.418 10.807 1.355 1.00 81.12 ? 247 LYS A NZ 1 +ATOM 3991 H H . LYS A 1 247 ? -62.837 11.880 0.077 1.00 32.17 ? 247 LYS A H 1 +ATOM 3992 H HA . LYS A 1 247 ? -61.151 10.864 1.895 1.00 32.43 ? 247 LYS A HA 1 +ATOM 3993 H HB2 . LYS A 1 247 ? -63.677 9.776 1.161 1.00 38.17 ? 247 LYS A HB2 1 +ATOM 3994 H HB3 . LYS A 1 247 ? -62.868 9.338 2.442 1.00 38.01 ? 247 LYS A HB3 1 +ATOM 3995 H HG2 . LYS A 1 247 ? -63.474 11.112 3.614 1.00 49.75 ? 247 LYS A HG2 1 +ATOM 3996 H HG3 . LYS A 1 247 ? -63.653 12.023 2.327 1.00 49.69 ? 247 LYS A HG3 1 +ATOM 3997 H HD2 . LYS A 1 247 ? -65.517 9.986 3.103 1.00 63.40 ? 247 LYS A HD2 1 +ATOM 3998 H HD3 . LYS A 1 247 ? -65.773 11.542 3.307 1.00 63.40 ? 247 LYS A HD3 1 +ATOM 3999 H HE2 . LYS A 1 247 ? -65.727 11.825 0.938 1.00 73.37 ? 247 LYS A HE2 1 +ATOM 4000 H HE3 . LYS A 1 247 ? -65.569 10.267 0.772 1.00 73.03 ? 247 LYS A HE3 1 +ATOM 4001 H HZ1 . LYS A 1 247 ? -67.634 9.958 1.589 1.00 78.79 ? 247 LYS A HZ1 1 +ATOM 4002 H HZ2 . LYS A 1 247 ? -67.756 10.983 0.530 1.00 78.79 ? 247 LYS A HZ2 1 +ATOM 4003 H HZ3 . LYS A 1 247 ? -67.781 11.382 1.955 1.00 78.79 ? 247 LYS A HZ3 1 +ATOM 4004 N N . LYS A 1 248 ? -61.554 9.083 -0.775 1.00 29.87 ? 248 LYS A N 1 +ATOM 4005 C CA . LYS A 1 248 ? -60.941 7.962 -1.523 1.00 32.49 ? 248 LYS A CA 1 +ATOM 4006 C C . LYS A 1 248 ? -59.508 8.294 -1.963 1.00 24.88 ? 248 LYS A C 1 +ATOM 4007 O O . LYS A 1 248 ? -58.690 7.370 -1.955 1.00 25.66 ? 248 LYS A O 1 +ATOM 4008 C CB . LYS A 1 248 ? -61.716 7.603 -2.798 1.00 37.80 ? 248 LYS A CB 1 +ATOM 4009 C CG . LYS A 1 248 ? -62.977 6.807 -2.496 1.00 50.21 ? 248 LYS A CG 1 +ATOM 4010 C CD . LYS A 1 248 ? -63.476 6.023 -3.684 1.00 67.68 ? 248 LYS A CD 1 +ATOM 4011 C CE . LYS A 1 248 ? -64.855 5.438 -3.446 1.00 78.43 ? 248 LYS A CE 1 +ATOM 4012 N NZ . LYS A 1 248 ? -65.905 6.430 -3.772 1.00 82.33 ? 248 LYS A NZ 1 +ATOM 4013 H H . LYS A 1 248 ? -62.218 9.529 -1.211 1.00 31.03 ? 248 LYS A H 1 +ATOM 4014 H HA . LYS A 1 248 ? -60.915 7.173 -0.935 1.00 31.29 ? 248 LYS A HA 1 +ATOM 4015 H HB2 . LYS A 1 248 ? -61.961 8.428 -3.266 1.00 38.99 ? 248 LYS A HB2 1 +ATOM 4016 H HB3 . LYS A 1 248 ? -61.138 7.075 -3.387 1.00 39.01 ? 248 LYS A HB3 1 +ATOM 4017 H HG2 . LYS A 1 248 ? -62.793 6.188 -1.758 1.00 50.29 ? 248 LYS A HG2 1 +ATOM 4018 H HG3 . LYS A 1 248 ? -63.679 7.425 -2.201 1.00 50.42 ? 248 LYS A HG3 1 +ATOM 4019 H HD2 . LYS A 1 248 ? -63.508 6.612 -4.468 1.00 65.29 ? 248 LYS A HD2 1 +ATOM 4020 H HD3 . LYS A 1 248 ? -62.848 5.295 -3.876 1.00 65.26 ? 248 LYS A HD3 1 +ATOM 4021 H HE2 . LYS A 1 248 ? -64.978 4.647 -4.004 1.00 76.57 ? 248 LYS A HE2 1 +ATOM 4022 H HE3 . LYS A 1 248 ? -64.944 5.170 -2.512 1.00 76.52 ? 248 LYS A HE3 1 +ATOM 4023 H HZ1 . LYS A 1 248 ? -65.789 7.177 -3.270 1.00 80.93 ? 248 LYS A HZ1 1 +ATOM 4024 H HZ2 . LYS A 1 248 ? -66.724 6.081 -3.599 1.00 81.01 ? 248 LYS A HZ2 1 +ATOM 4025 H HZ3 . LYS A 1 248 ? -65.856 6.654 -4.650 1.00 80.97 ? 248 LYS A HZ3 1 +ATOM 4026 N N . VAL A 1 249 ? -59.222 9.534 -2.317 1.00 27.88 ? 249 VAL A N 1 +ATOM 4027 C CA . VAL A 1 249 ? -57.817 9.907 -2.667 1.00 26.50 ? 249 VAL A CA 1 +ATOM 4028 C C . VAL A 1 249 ? -56.930 9.723 -1.422 1.00 23.87 ? 249 VAL A C 1 +ATOM 4029 O O . VAL A 1 249 ? -55.799 9.214 -1.547 1.00 25.31 ? 249 VAL A O 1 +ATOM 4030 C CB . VAL A 1 249 ? -57.777 11.331 -3.234 1.00 26.70 ? 249 VAL A CB 1 +ATOM 4031 C CG1 . VAL A 1 249 ? -56.346 11.786 -3.523 1.00 27.74 ? 249 VAL A CG1 1 +ATOM 4032 C CG2 . VAL A 1 249 ? -58.621 11.405 -4.511 1.00 30.94 ? 249 VAL A CG2 1 +ATOM 4033 H H . VAL A 1 249 ? -59.829 10.212 -2.349 1.00 26.84 ? 249 VAL A H 1 +ATOM 4034 H HA . VAL A 1 249 ? -57.505 9.294 -3.357 1.00 26.27 ? 249 VAL A HA 1 +ATOM 4035 H HB . VAL A 1 249 ? -58.171 11.941 -2.563 1.00 27.62 ? 249 VAL A HB 1 +ATOM 4036 H HG11 . VAL A 1 249 ? -55.845 11.841 -2.690 1.00 27.41 ? 249 VAL A HG11 1 +ATOM 4037 H HG12 . VAL A 1 249 ? -56.363 12.662 -3.947 1.00 27.42 ? 249 VAL A HG12 1 +ATOM 4038 H HG13 . VAL A 1 249 ? -55.916 11.147 -4.118 1.00 27.42 ? 249 VAL A HG13 1 +ATOM 4039 H HG21 . VAL A 1 249 ? -58.296 10.750 -5.154 1.00 29.56 ? 249 VAL A HG21 1 +ATOM 4040 H HG22 . VAL A 1 249 ? -58.550 12.296 -4.895 1.00 29.56 ? 249 VAL A HG22 1 +ATOM 4041 H HG23 . VAL A 1 249 ? -59.551 11.218 -4.302 1.00 29.56 ? 249 VAL A HG23 1 +ATOM 4042 N N . LEU A 1 250 ? -57.402 10.161 -0.264 1.00 26.86 ? 250 LEU A N 1 +ATOM 4043 C CA . LEU A 1 250 ? -56.617 10.068 1.013 1.00 25.30 ? 250 LEU A CA 1 +ATOM 4044 C C . LEU A 1 250 ? -56.362 8.595 1.338 1.00 25.48 ? 250 LEU A C 1 +ATOM 4045 O O . LEU A 1 250 ? -55.239 8.212 1.691 1.00 25.63 ? 250 LEU A O 1 +ATOM 4046 C CB . LEU A 1 250 ? -57.374 10.786 2.141 1.00 26.07 ? 250 LEU A CB 1 +ATOM 4047 C CG . LEU A 1 250 ? -56.744 10.692 3.533 1.00 28.67 ? 250 LEU A CG 1 +ATOM 4048 C CD1 . LEU A 1 250 ? -55.297 11.153 3.514 1.00 27.66 ? 250 LEU A CD1 1 +ATOM 4049 C CD2 . LEU A 1 250 ? -57.504 11.540 4.523 1.00 28.05 ? 250 LEU A CD2 1 +ATOM 4050 H H . LEU A 1 250 ? -58.222 10.547 -0.175 1.00 25.77 ? 250 LEU A H 1 +ATOM 4051 H HA . LEU A 1 250 ? -55.750 10.511 0.870 1.00 25.78 ? 250 LEU A HA 1 +ATOM 4052 H HB2 . LEU A 1 250 ? -57.454 11.731 1.903 1.00 26.47 ? 250 LEU A HB2 1 +ATOM 4053 H HB3 . LEU A 1 250 ? -58.278 10.417 2.187 1.00 26.47 ? 250 LEU A HB3 1 +ATOM 4054 H HG . LEU A 1 250 ? -56.775 9.751 3.834 1.00 27.84 ? 250 LEU A HG 1 +ATOM 4055 H HD11 . LEU A 1 250 ? -54.764 10.532 2.987 1.00 27.95 ? 250 LEU A HD11 1 +ATOM 4056 H HD12 . LEU A 1 250 ? -54.954 11.180 4.424 1.00 27.96 ? 250 LEU A HD12 1 +ATOM 4057 H HD13 . LEU A 1 250 ? -55.244 12.041 3.121 1.00 27.96 ? 250 LEU A HD13 1 +ATOM 4058 H HD21 . LEU A 1 250 ? -57.460 12.474 4.252 1.00 28.24 ? 250 LEU A HD21 1 +ATOM 4059 H HD22 . LEU A 1 250 ? -57.109 11.441 5.406 1.00 28.24 ? 250 LEU A HD22 1 +ATOM 4060 H HD23 . LEU A 1 250 ? -58.433 11.254 4.550 1.00 28.27 ? 250 LEU A HD23 1 +ATOM 4061 N N . LEU A 1 251 ? -57.362 7.730 1.200 1.00 26.49 ? 251 LEU A N 1 +ATOM 4062 C CA . LEU A 1 251 ? -57.119 6.273 1.456 1.00 27.44 ? 251 LEU A CA 1 +ATOM 4063 C C . LEU A 1 251 ? -56.114 5.680 0.461 1.00 26.67 ? 251 LEU A C 1 +ATOM 4064 O O . LEU A 1 251 ? -55.268 4.860 0.898 1.00 24.47 ? 251 LEU A O 1 +ATOM 4065 C CB . LEU A 1 251 ? -58.460 5.517 1.459 1.00 31.27 ? 251 LEU A CB 1 +ATOM 4066 C CG . LEU A 1 251 ? -59.328 5.818 2.687 1.00 35.74 ? 251 LEU A CG 1 +ATOM 4067 C CD1 . LEU A 1 251 ? -60.781 5.365 2.484 1.00 36.55 ? 251 LEU A CD1 1 +ATOM 4068 C CD2 . LEU A 1 251 ? -58.730 5.186 3.933 1.00 35.26 ? 251 LEU A CD2 1 +ATOM 4069 H H . LEU A 1 251 ? -58.211 7.957 0.959 1.00 26.49 ? 251 LEU A H 1 +ATOM 4070 H HA . LEU A 1 251 ? -56.721 6.200 2.352 1.00 27.80 ? 251 LEU A HA 1 +ATOM 4071 H HB2 . LEU A 1 251 ? -58.958 5.755 0.652 1.00 31.27 ? 251 LEU A HB2 1 +ATOM 4072 H HB3 . LEU A 1 251 ? -58.279 4.556 1.428 1.00 31.28 ? 251 LEU A HB3 1 +ATOM 4073 H HG . LEU A 1 251 ? -59.334 6.798 2.819 1.00 34.88 ? 251 LEU A HG 1 +ATOM 4074 H HD11 . LEU A 1 251 ? -61.176 5.862 1.747 1.00 36.30 ? 251 LEU A HD11 1 +ATOM 4075 H HD12 . LEU A 1 251 ? -61.290 5.531 3.296 1.00 36.30 ? 251 LEU A HD12 1 +ATOM 4076 H HD13 . LEU A 1 251 ? -60.799 4.414 2.279 1.00 36.30 ? 251 LEU A HD13 1 +ATOM 4077 H HD21 . LEU A 1 251 ? -58.635 4.227 3.797 1.00 35.39 ? 251 LEU A HD21 1 +ATOM 4078 H HD22 . LEU A 1 251 ? -59.316 5.348 4.693 1.00 35.39 ? 251 LEU A HD22 1 +ATOM 4079 H HD23 . LEU A 1 251 ? -57.856 5.575 4.111 1.00 35.36 ? 251 LEU A HD23 1 +ATOM 4080 N N . GLU A 1 252 ? -56.137 6.102 -0.812 1.00 25.78 ? 252 GLU A N 1 +ATOM 4081 C CA . GLU A 1 252 ? -55.110 5.682 -1.791 1.00 26.31 ? 252 GLU A CA 1 +ATOM 4082 C C . GLU A 1 252 ? -53.719 6.132 -1.287 1.00 22.83 ? 252 GLU A C 1 +ATOM 4083 O O . GLU A 1 252 ? -52.781 5.366 -1.318 1.00 23.19 ? 252 GLU A O 1 +ATOM 4084 C CB . GLU A 1 252 ? -55.415 6.306 -3.152 1.00 27.92 ? 252 GLU A CB 1 +ATOM 4085 C CG . GLU A 1 252 ? -54.667 5.613 -4.269 1.00 36.30 ? 252 GLU A CG 1 +ATOM 4086 C CD . GLU A 1 252 ? -55.083 4.126 -4.452 1.00 33.04 ? 252 GLU A CD 1 +ATOM 4087 O OE1 . GLU A 1 252 ? -56.198 3.691 -4.084 1.00 56.68 ? 252 GLU A OE1 1 +ATOM 4088 O OE2 . GLU A 1 252 ? -54.216 3.462 -4.903 1.00 54.86 ? 252 GLU A OE2 1 +ATOM 4089 H H . GLU A 1 252 ? -56.776 6.661 -1.142 1.00 26.13 ? 252 GLU A H 1 +ATOM 4090 H HA . GLU A 1 252 ? -55.125 4.701 -1.865 1.00 25.87 ? 252 GLU A HA 1 +ATOM 4091 H HB2 . GLU A 1 252 ? -56.379 6.249 -3.322 1.00 29.33 ? 252 GLU A HB2 1 +ATOM 4092 H HB3 . GLU A 1 252 ? -55.161 7.252 -3.134 1.00 29.28 ? 252 GLU A HB3 1 +ATOM 4093 H HG2 . GLU A 1 252 ? -54.829 6.091 -5.110 1.00 33.38 ? 252 GLU A HG2 1 +ATOM 4094 H HG3 . GLU A 1 252 ? -53.703 5.648 -4.085 1.00 33.40 ? 252 GLU A HG3 1 +ATOM 4095 N N . MET A 1 253 ? -53.578 7.378 -0.846 1.00 25.46 ? 253 MET A N 1 +ATOM 4096 C CA . MET A 1 253 ? -52.254 7.908 -0.398 1.00 24.43 ? 253 MET A CA 1 +ATOM 4097 C C . MET A 1 253 ? -51.788 7.147 0.861 1.00 22.26 ? 253 MET A C 1 +ATOM 4098 O O . MET A 1 253 ? -50.563 6.821 0.978 1.00 22.06 ? 253 MET A O 1 +ATOM 4099 C CB . MET A 1 253 ? -52.456 9.405 -0.115 1.00 30.62 ? 253 MET A CB 1 +ATOM 4100 C CG . MET A 1 253 ? -51.702 10.322 -0.979 1.00 46.63 ? 253 MET A CG 1 +ATOM 4101 S SD . MET A 1 253 ? -52.412 12.031 -1.056 1.00 36.08 ? 253 MET A SD 1 +ATOM 4102 C CE . MET A 1 253 ? -53.005 12.269 0.611 1.00 56.88 ? 253 MET A CE 1 +ATOM 4103 H H . MET A 1 253 ? -54.269 7.967 -0.792 1.00 24.62 ? 253 MET A H 1 +ATOM 4104 H HA . MET A 1 253 ? -51.595 7.782 -1.120 1.00 25.32 ? 253 MET A HA 1 +ATOM 4105 H HB2 . MET A 1 253 ? -53.411 9.608 -0.206 1.00 32.13 ? 253 MET A HB2 1 +ATOM 4106 H HB3 . MET A 1 253 ? -52.209 9.578 0.819 1.00 32.13 ? 253 MET A HB3 1 +ATOM 4107 H HG2 . MET A 1 253 ? -50.777 10.387 -0.633 1.00 39.70 ? 253 MET A HG2 1 +ATOM 4108 H HG3 . MET A 1 253 ? -51.655 9.951 -1.893 1.00 39.69 ? 253 MET A HG3 1 +ATOM 4109 H HE1 . MET A 1 253 ? -53.490 13.095 0.659 1.00 49.03 ? 253 MET A HE1 1 +ATOM 4110 H HE2 . MET A 1 253 ? -53.589 11.542 0.856 1.00 49.15 ? 253 MET A HE2 1 +ATOM 4111 H HE3 . MET A 1 253 ? -52.256 12.300 1.219 1.00 49.27 ? 253 MET A HE3 1 +ATOM 4112 N N . ARG A 1 254 ? -52.716 6.739 1.728 1.00 24.78 ? 254 ARG A N 1 +ATOM 4113 C CA . ARG A 1 254 ? -52.400 5.976 2.960 1.00 24.39 ? 254 ARG A CA 1 +ATOM 4114 C C . ARG A 1 254 ? -51.967 4.547 2.638 1.00 23.91 ? 254 ARG A C 1 +ATOM 4115 O O . ARG A 1 254 ? -51.417 3.879 3.551 1.00 24.03 ? 254 ARG A O 1 +ATOM 4116 C CB . ARG A 1 254 ? -53.560 6.037 3.963 1.00 26.57 ? 254 ARG A CB 1 +ATOM 4117 C CG . ARG A 1 254 ? -53.621 7.329 4.788 1.00 29.12 ? 254 ARG A CG 1 +ATOM 4118 C CD . ARG A 1 254 ? -54.561 7.191 5.981 1.00 32.91 ? 254 ARG A CD 1 +ATOM 4119 N NE . ARG A 1 254 ? -54.684 8.342 6.871 1.00 29.69 ? 254 ARG A NE 1 +ATOM 4120 C CZ . ARG A 1 254 ? -54.860 8.240 8.183 1.00 30.85 ? 254 ARG A CZ 1 +ATOM 4121 N NH1 . ARG A 1 254 ? -54.856 7.047 8.763 1.00 31.13 ? 254 ARG A NH1 1 +ATOM 4122 N NH2 . ARG A 1 254 ? -54.978 9.322 8.915 1.00 30.28 ? 254 ARG A NH2 1 +ATOM 4123 H H . ARG A 1 254 ? -53.607 6.913 1.616 1.00 24.09 ? 254 ARG A H 1 +ATOM 4124 H HA . ARG A 1 254 ? -51.626 6.426 3.381 1.00 24.77 ? 254 ARG A HA 1 +ATOM 4125 H HB2 . ARG A 1 254 ? -54.411 5.933 3.470 1.00 26.60 ? 254 ARG A HB2 1 +ATOM 4126 H HB3 . ARG A 1 254 ? -53.477 5.273 4.586 1.00 26.62 ? 254 ARG A HB3 1 +ATOM 4127 H HG2 . ARG A 1 254 ? -52.715 7.557 5.112 1.00 29.32 ? 254 ARG A HG2 1 +ATOM 4128 H HG3 . ARG A 1 254 ? -53.937 8.069 4.213 1.00 29.33 ? 254 ARG A HG3 1 +ATOM 4129 H HD2 . ARG A 1 254 ? -55.462 6.965 5.641 1.00 31.21 ? 254 ARG A HD2 1 +ATOM 4130 H HD3 . ARG A 1 254 ? -54.252 6.418 6.515 1.00 31.20 ? 254 ARG A HD3 1 +ATOM 4131 H HE . ARG A 1 254 ? -54.693 9.164 6.505 1.00 30.70 ? 254 ARG A HE 1 +ATOM 4132 H HH11 . ARG A 1 254 ? -54.779 6.299 8.272 1.00 31.03 ? 254 ARG A HH11 1 +ATOM 4133 H HH12 . ARG A 1 254 ? -54.964 6.986 9.653 1.00 31.03 ? 254 ARG A HH12 1 +ATOM 4134 H HH21 . ARG A 1 254 ? -54.964 10.133 8.526 1.00 30.50 ? 254 ARG A HH21 1 +ATOM 4135 H HH22 . ARG A 1 254 ? -55.075 9.253 9.806 1.00 30.50 ? 254 ARG A HH22 1 +ATOM 4136 N N . LYS A 1 255 ? -52.085 4.066 1.394 1.00 23.00 ? 255 LYS A N 1 +ATOM 4137 C CA . LYS A 1 255 ? -51.416 2.795 1.044 1.00 23.53 ? 255 LYS A CA 1 +ATOM 4138 C C . LYS A 1 255 ? -49.902 2.995 1.074 1.00 22.74 ? 255 LYS A C 1 +ATOM 4139 O O . LYS A 1 255 ? -49.191 1.975 1.161 1.00 23.62 ? 255 LYS A O 1 +ATOM 4140 C CB . LYS A 1 255 ? -51.862 2.277 -0.330 1.00 26.89 ? 255 LYS A CB 1 +ATOM 4141 C CG . LYS A 1 255 ? -53.386 2.094 -0.461 1.00 27.59 ? 255 LYS A CG 1 +ATOM 4142 C CD . LYS A 1 255 ? -53.796 1.651 -1.851 1.00 28.85 ? 255 LYS A CD 1 +ATOM 4143 C CE . LYS A 1 255 ? -55.277 1.329 -1.996 1.00 29.98 ? 255 LYS A CE 1 +ATOM 4144 N NZ . LYS A 1 255 ? -55.594 1.037 -3.428 1.00 31.45 ? 255 LYS A NZ 1 +ATOM 4145 H H . LYS A 1 255 ? -52.556 4.466 0.728 1.00 23.37 ? 255 LYS A H 1 +ATOM 4146 H HA . LYS A 1 255 ? -51.656 2.124 1.723 1.00 23.88 ? 255 LYS A HA 1 +ATOM 4147 H HB2 . LYS A 1 255 ? -51.561 2.908 -1.017 1.00 26.21 ? 255 LYS A HB2 1 +ATOM 4148 H HB3 . LYS A 1 255 ? -51.425 1.416 -0.498 1.00 26.21 ? 255 LYS A HB3 1 +ATOM 4149 H HG2 . LYS A 1 255 ? -53.684 1.425 0.192 1.00 27.72 ? 255 LYS A HG2 1 +ATOM 4150 H HG3 . LYS A 1 255 ? -53.831 2.941 -0.250 1.00 27.68 ? 255 LYS A HG3 1 +ATOM 4151 H HD2 . LYS A 1 255 ? -53.566 2.361 -2.488 1.00 28.81 ? 255 LYS A HD2 1 +ATOM 4152 H HD3 . LYS A 1 255 ? -53.277 0.855 -2.094 1.00 28.81 ? 255 LYS A HD3 1 +ATOM 4153 H HE2 . LYS A 1 255 ? -55.503 0.552 -1.450 1.00 30.05 ? 255 LYS A HE2 1 +ATOM 4154 H HE3 . LYS A 1 255 ? -55.814 2.086 -1.694 1.00 30.05 ? 255 LYS A HE3 1 +ATOM 4155 H HZ1 . LYS A 1 255 ? -55.181 1.638 -3.967 1.00 30.98 ? 255 LYS A HZ1 1 +ATOM 4156 H HZ2 . LYS A 1 255 ? -56.492 1.085 -3.560 1.00 30.99 ? 255 LYS A HZ2 1 +ATOM 4157 H HZ3 . LYS A 1 255 ? -55.306 0.202 -3.642 1.00 30.99 ? 255 LYS A HZ3 1 +ATOM 4158 N N . PHE A 1 256 ? -49.382 4.245 0.952 1.00 23.65 ? 256 PHE A N 1 +ATOM 4159 C CA . PHE A 1 256 ? -47.931 4.468 0.757 1.00 23.16 ? 256 PHE A CA 1 +ATOM 4160 C C . PHE A 1 256 ? -47.238 5.016 2.022 1.00 21.96 ? 256 PHE A C 1 +ATOM 4161 O O . PHE A 1 256 ? -46.013 4.756 2.179 1.00 23.33 ? 256 PHE A O 1 +ATOM 4162 C CB . PHE A 1 256 ? -47.732 5.421 -0.437 1.00 25.05 ? 256 PHE A CB 1 +ATOM 4163 C CG . PHE A 1 256 ? -48.216 4.876 -1.757 1.00 22.30 ? 256 PHE A CG 1 +ATOM 4164 C CD1 . PHE A 1 256 ? -47.451 3.988 -2.478 1.00 24.31 ? 256 PHE A CD1 1 +ATOM 4165 C CD2 . PHE A 1 256 ? -49.495 5.155 -2.215 1.00 26.93 ? 256 PHE A CD2 1 +ATOM 4166 C CE1 . PHE A 1 256 ? -47.911 3.460 -3.697 1.00 26.69 ? 256 PHE A CE1 1 +ATOM 4167 C CE2 . PHE A 1 256 ? -49.962 4.625 -3.414 1.00 27.33 ? 256 PHE A CE2 1 +ATOM 4168 C CZ . PHE A 1 256 ? -49.177 3.777 -4.141 1.00 22.68 ? 256 PHE A CZ 1 +ATOM 4169 H H . PHE A 1 256 ? -49.868 5.014 0.953 1.00 23.32 ? 256 PHE A H 1 +ATOM 4170 H HA . PHE A 1 256 ? -47.510 3.601 0.530 1.00 23.36 ? 256 PHE A HA 1 +ATOM 4171 H HB2 . PHE A 1 256 ? -48.205 6.259 -0.247 1.00 23.93 ? 256 PHE A HB2 1 +ATOM 4172 H HB3 . PHE A 1 256 ? -46.777 5.628 -0.511 1.00 23.95 ? 256 PHE A HB3 1 +ATOM 4173 H HD1 . PHE A 1 256 ? -46.582 3.775 -2.177 1.00 24.44 ? 256 PHE A HD1 1 +ATOM 4174 H HD2 . PHE A 1 256 ? -50.045 5.742 -1.721 1.00 25.77 ? 256 PHE A HD2 1 +ATOM 4175 H HE1 . PHE A 1 256 ? -47.366 2.872 -4.195 1.00 25.14 ? 256 PHE A HE1 1 +ATOM 4176 H HE2 . PHE A 1 256 ? -50.826 4.849 -3.722 1.00 25.96 ? 256 PHE A HE2 1 +ATOM 4177 H HZ . PHE A 1 256 ? -49.494 3.420 -4.956 1.00 24.65 ? 256 PHE A HZ 1 +ATOM 4178 N N . ARG A 1 257 ? -47.949 5.727 2.864 1.00 23.72 ? 257 ARG A N 1 +ATOM 4179 C CA . ARG A 1 257 ? -47.411 6.205 4.183 1.00 23.68 ? 257 ARG A CA 1 +ATOM 4180 C C . ARG A 1 257 ? -48.549 6.241 5.181 1.00 21.86 ? 257 ARG A C 1 +ATOM 4181 O O . ARG A 1 257 ? -49.633 6.792 4.880 1.00 24.29 ? 257 ARG A O 1 +ATOM 4182 C CB . ARG A 1 257 ? -46.721 7.578 4.039 1.00 22.86 ? 257 ARG A CB 1 +ATOM 4183 C CG . ARG A 1 257 ? -45.976 8.037 5.301 1.00 22.28 ? 257 ARG A CG 1 +ATOM 4184 C CD . ARG A 1 257 ? -45.079 9.260 5.008 1.00 22.93 ? 257 ARG A CD 1 +ATOM 4185 N NE . ARG A 1 257 ? -44.354 9.814 6.173 1.00 20.63 ? 257 ARG A NE 1 +ATOM 4186 C CZ . ARG A 1 257 ? -43.217 9.346 6.706 1.00 20.14 ? 257 ARG A CZ 1 +ATOM 4187 N NH1 . ARG A 1 257 ? -42.582 8.290 6.257 1.00 22.64 ? 257 ARG A NH1 1 +ATOM 4188 N NH2 . ARG A 1 257 ? -42.676 9.993 7.733 1.00 23.31 ? 257 ARG A NH2 1 +ATOM 4189 H H . ARG A 1 257 ? -48.810 5.984 2.696 1.00 23.28 ? 257 ARG A H 1 +ATOM 4190 H HA . ARG A 1 257 ? -46.741 5.550 4.498 1.00 23.18 ? 257 ARG A HA 1 +ATOM 4191 H HB2 . ARG A 1 257 ? -46.077 7.528 3.290 1.00 22.94 ? 257 ARG A HB2 1 +ATOM 4192 H HB3 . ARG A 1 257 ? -47.405 8.254 3.807 1.00 22.92 ? 257 ARG A HB3 1 +ATOM 4193 H HG2 . ARG A 1 257 ? -46.629 8.275 6.004 1.00 22.56 ? 257 ARG A HG2 1 +ATOM 4194 H HG3 . ARG A 1 257 ? -45.414 7.297 5.639 1.00 22.56 ? 257 ARG A HG3 1 +ATOM 4195 H HD2 . ARG A 1 257 ? -44.416 9.006 4.320 1.00 22.21 ? 257 ARG A HD2 1 +ATOM 4196 H HD3 . ARG A 1 257 ? -45.642 9.976 4.621 1.00 22.21 ? 257 ARG A HD3 1 +ATOM 4197 H HE . ARG A 1 257 ? -44.699 10.555 6.547 1.00 21.11 ? 257 ARG A HE 1 +ATOM 4198 H HH11 . ARG A 1 257 ? -42.909 7.833 5.555 1.00 21.86 ? 257 ARG A HH11 1 +ATOM 4199 H HH12 . ARG A 1 257 ? -41.822 8.020 6.654 1.00 21.86 ? 257 ARG A HH12 1 +ATOM 4200 H HH21 . ARG A 1 257 ? -43.086 10.717 8.073 1.00 22.24 ? 257 ARG A HH21 1 +ATOM 4201 H HH22 . ARG A 1 257 ? -41.920 9.685 8.110 1.00 22.24 ? 257 ARG A HH22 1 +ATOM 4202 N N . MET A 1 258 ? -48.313 5.727 6.405 1.00 24.95 ? 258 MET A N 1 +ATOM 4203 C CA . MET A 1 258 ? -49.330 5.708 7.470 1.00 25.97 ? 258 MET A CA 1 +ATOM 4204 C C . MET A 1 258 ? -49.661 7.124 7.965 1.00 28.13 ? 258 MET A C 1 +ATOM 4205 O O . MET A 1 258 ? -48.780 8.035 7.975 1.00 26.50 ? 258 MET A O 1 +ATOM 4206 C CB . MET A 1 258 ? -48.823 4.844 8.639 1.00 28.45 ? 258 MET A CB 1 +ATOM 4207 C CG . MET A 1 258 ? -47.490 5.374 9.274 1.00 27.06 ? 258 MET A CG 1 +ATOM 4208 S SD . MET A 1 258 ? -47.086 4.518 10.884 1.00 30.31 ? 258 MET A SD 1 +ATOM 4209 C CE . MET A 1 258 ? -46.628 2.908 10.255 1.00 31.61 ? 258 MET A CE 1 +ATOM 4210 H H . MET A 1 258 ? -47.517 5.352 6.634 1.00 24.44 ? 258 MET A H 1 +ATOM 4211 H HA . MET A 1 258 ? -50.150 5.307 7.101 1.00 26.62 ? 258 MET A HA 1 +ATOM 4212 H HB2 . MET A 1 258 ? -49.515 4.814 9.329 1.00 27.52 ? 258 MET A HB2 1 +ATOM 4213 H HB3 . MET A 1 258 ? -48.682 3.931 8.317 1.00 27.52 ? 258 MET A HB3 1 +ATOM 4214 H HG2 . MET A 1 258 ? -46.751 5.232 8.646 1.00 28.09 ? 258 MET A HG2 1 +ATOM 4215 H HG3 . MET A 1 258 ? -47.566 6.337 9.439 1.00 28.10 ? 258 MET A HG3 1 +ATOM 4216 H HE1 . MET A 1 258 ? -46.346 2.346 10.987 1.00 31.19 ? 258 MET A HE1 1 +ATOM 4217 H HE2 . MET A 1 258 ? -47.389 2.507 9.817 1.00 31.19 ? 258 MET A HE2 1 +ATOM 4218 H HE3 . MET A 1 258 ? -45.906 3.001 9.625 1.00 31.18 ? 258 MET A HE3 1 +ATOM 4219 N N . GLY A 1 259 ? -50.892 7.318 8.441 1.00 26.16 ? 259 GLY A N 1 +ATOM 4220 C CA . GLY A 1 259 ? -51.232 8.439 9.339 1.00 25.91 ? 259 GLY A CA 1 +ATOM 4221 C C . GLY A 1 259 ? -51.487 9.774 8.650 1.00 27.08 ? 259 GLY A C 1 +ATOM 4222 O O . GLY A 1 259 ? -51.638 10.757 9.322 1.00 25.57 ? 259 GLY A O 1 +ATOM 4223 H H . GLY A 1 259 ? -51.589 6.768 8.236 1.00 26.55 ? 259 GLY A H 1 +ATOM 4224 H HA2 . GLY A 1 259 ? -52.039 8.190 9.856 1.00 26.24 ? 259 GLY A HA2 1 +ATOM 4225 H HA3 . GLY A 1 259 ? -50.493 8.553 9.989 1.00 26.25 ? 259 GLY A HA3 1 +ATOM 4226 N N . LEU A 1 260 ? -51.474 9.832 7.310 1.00 27.55 ? 260 LEU A N 1 +ATOM 4227 C CA . LEU A 1 260 ? -51.586 11.107 6.592 1.00 24.13 ? 260 LEU A CA 1 +ATOM 4228 C C . LEU A 1 260 ? -52.909 11.784 6.970 1.00 26.74 ? 260 LEU A C 1 +ATOM 4229 O O . LEU A 1 260 ? -54.012 11.152 6.813 1.00 28.14 ? 260 LEU A O 1 +ATOM 4230 C CB . LEU A 1 260 ? -51.513 10.826 5.077 1.00 24.20 ? 260 LEU A CB 1 +ATOM 4231 C CG . LEU A 1 260 ? -50.275 10.131 4.538 1.00 25.30 ? 260 LEU A CG 1 +ATOM 4232 C CD1 . LEU A 1 260 ? -50.400 9.995 2.999 1.00 27.98 ? 260 LEU A CD1 1 +ATOM 4233 C CD2 . LEU A 1 260 ? -48.961 10.824 4.871 1.00 28.13 ? 260 LEU A CD2 1 +ATOM 4234 H H . LEU A 1 260 ? -51.423 9.096 6.778 1.00 26.59 ? 260 LEU A H 1 +ATOM 4235 H HA . LEU A 1 260 ? -50.839 11.684 6.861 1.00 25.26 ? 260 LEU A HA 1 +ATOM 4236 H HB2 . LEU A 1 260 ? -52.291 10.285 4.836 1.00 24.44 ? 260 LEU A HB2 1 +ATOM 4237 H HB3 . LEU A 1 260 ? -51.603 11.682 4.612 1.00 24.44 ? 260 LEU A HB3 1 +ATOM 4238 H HG . LEU A 1 260 ? -50.245 9.222 4.922 1.00 26.09 ? 260 LEU A HG 1 +ATOM 4239 H HD11 . LEU A 1 260 ? -51.181 9.457 2.785 1.00 27.14 ? 260 LEU A HD11 1 +ATOM 4240 H HD12 . LEU A 1 260 ? -49.602 9.563 2.646 1.00 27.13 ? 260 LEU A HD12 1 +ATOM 4241 H HD13 . LEU A 1 260 ? -50.494 10.878 2.601 1.00 27.13 ? 260 LEU A HD13 1 +ATOM 4242 H HD21 . LEU A 1 260 ? -48.975 11.733 4.522 1.00 27.22 ? 260 LEU A HD21 1 +ATOM 4243 H HD22 . LEU A 1 260 ? -48.224 10.334 4.468 1.00 27.21 ? 260 LEU A HD22 1 +ATOM 4244 H HD23 . LEU A 1 260 ? -48.842 10.850 5.836 1.00 27.21 ? 260 LEU A HD23 1 +ATOM 4245 N N . ILE A 1 261 ? -52.837 13.059 7.386 1.00 25.06 ? 261 ILE A N 1 +ATOM 4246 C CA . ILE A 1 261 ? -53.914 13.854 8.007 1.00 25.33 ? 261 ILE A CA 1 +ATOM 4247 C C . ILE A 1 261 ? -54.055 13.336 9.444 1.00 29.18 ? 261 ILE A C 1 +ATOM 4248 O O . ILE A 1 261 ? -54.519 12.171 9.653 1.00 30.12 ? 261 ILE A O 1 +ATOM 4249 C CB . ILE A 1 261 ? -55.229 13.822 7.197 1.00 28.92 ? 261 ILE A CB 1 +ATOM 4250 C CG1 . ILE A 1 261 ? -55.034 14.161 5.704 1.00 28.86 ? 261 ILE A CG1 1 +ATOM 4251 C CG2 . ILE A 1 261 ? -56.245 14.731 7.847 1.00 28.20 ? 261 ILE A CG2 1 +ATOM 4252 C CD1 . ILE A 1 261 ? -54.404 15.525 5.422 1.00 29.61 ? 261 ILE A CD1 1 +ATOM 4253 H H . ILE A 1 261 ? -52.068 13.539 7.300 1.00 25.50 ? 261 ILE A H 1 +ATOM 4254 H HA . ILE A 1 261 ? -53.614 14.779 8.048 1.00 26.66 ? 261 ILE A HA 1 +ATOM 4255 H HB . ILE A 1 261 ? -55.585 12.901 7.246 1.00 28.05 ? 261 ILE A HB 1 +ATOM 4256 H HG12 . ILE A 1 261 ? -54.471 13.469 5.298 1.00 29.03 ? 261 ILE A HG12 1 +ATOM 4257 H HG13 . ILE A 1 261 ? -55.910 14.128 5.263 1.00 29.04 ? 261 ILE A HG13 1 +ATOM 4258 H HG21 . ILE A 1 261 ? -56.462 14.399 8.736 1.00 28.43 ? 261 ILE A HG21 1 +ATOM 4259 H HG22 . ILE A 1 261 ? -57.054 14.753 7.307 1.00 28.43 ? 261 ILE A HG22 1 +ATOM 4260 H HG23 . ILE A 1 261 ? -55.880 15.630 7.918 1.00 28.44 ? 261 ILE A HG23 1 +ATOM 4261 H HD11 . ILE A 1 261 ? -54.970 16.227 5.786 1.00 29.36 ? 261 ILE A HD11 1 +ATOM 4262 H HD12 . ILE A 1 261 ? -54.314 15.649 4.461 1.00 29.37 ? 261 ILE A HD12 1 +ATOM 4263 H HD13 . ILE A 1 261 ? -53.525 15.571 5.836 1.00 29.36 ? 261 ILE A HD13 1 +ATOM 4264 N N . GLN A 1 262 ? -53.621 14.139 10.408 1.00 30.08 ? 262 GLN A N 1 +ATOM 4265 C CA . GLN A 1 262 ? -53.464 13.691 11.839 1.00 32.60 ? 262 GLN A CA 1 +ATOM 4266 C C . GLN A 1 262 ? -54.708 14.001 12.699 1.00 33.93 ? 262 GLN A C 1 +ATOM 4267 O O . GLN A 1 262 ? -54.816 13.376 13.822 1.00 32.74 ? 262 GLN A O 1 +ATOM 4268 C CB . GLN A 1 262 ? -52.260 14.393 12.488 1.00 33.96 ? 262 GLN A CB 1 +ATOM 4269 C CG . GLN A 1 262 ? -50.948 13.718 12.165 1.00 39.28 ? 262 GLN A CG 1 +ATOM 4270 C CD . GLN A 1 262 ? -49.769 14.408 12.830 1.00 46.18 ? 262 GLN A CD 1 +ATOM 4271 O OE1 . GLN A 1 262 ? -49.387 15.529 12.479 1.00 46.32 ? 262 GLN A OE1 1 +ATOM 4272 N NE2 . GLN A 1 262 ? -49.189 13.751 13.811 1.00 51.04 ? 262 GLN A NE2 1 +ATOM 4273 H H . GLN A 1 262 ? -53.398 15.011 10.263 1.00 30.43 ? 262 GLN A H 1 +ATOM 4274 H HA . GLN A 1 262 ? -53.309 12.721 11.848 1.00 32.62 ? 262 GLN A HA 1 +ATOM 4275 H HB2 . GLN A 1 262 ? -52.231 15.322 12.177 1.00 34.79 ? 262 GLN A HB2 1 +ATOM 4276 H HB3 . GLN A 1 262 ? -52.386 14.403 13.460 1.00 34.80 ? 262 GLN A HB3 1 +ATOM 4277 H HG2 . GLN A 1 262 ? -50.985 12.782 12.458 1.00 39.46 ? 262 GLN A HG2 1 +ATOM 4278 H HG3 . GLN A 1 262 ? -50.815 13.723 11.192 1.00 39.43 ? 262 GLN A HG3 1 +ATOM 4279 H HE21 . GLN A 1 262 ? -48.490 14.100 14.225 1.00 49.47 ? 262 GLN A HE21 1 +ATOM 4280 H HE22 . GLN A 1 262 ? -49.498 12.961 14.061 1.00 49.42 ? 262 GLN A HE22 1 +ATOM 4281 N N . THR A 1 263 ? -55.594 14.893 12.258 1.00 29.99 ? 263 THR A N 1 +ATOM 4282 C CA . THR A 1 263 ? -56.734 15.397 13.067 1.00 37.06 ? 263 THR A CA 1 +ATOM 4283 C C . THR A 1 263 ? -57.944 15.633 12.168 1.00 36.43 ? 263 THR A C 1 +ATOM 4284 O O . THR A 1 263 ? -57.755 15.841 10.956 1.00 34.64 ? 263 THR A O 1 +ATOM 4285 C CB . THR A 1 263 ? -56.390 16.703 13.804 1.00 37.87 ? 263 THR A CB 1 +ATOM 4286 O OG1 . THR A 1 263 ? -56.267 17.751 12.844 1.00 36.34 ? 263 THR A OG1 1 +ATOM 4287 C CG2 . THR A 1 263 ? -55.103 16.638 14.609 1.00 38.85 ? 263 THR A CG2 1 +ATOM 4288 H H . THR A 1 263 ? -55.560 15.268 11.425 1.00 32.46 ? 263 THR A H 1 +ATOM 4289 H HA . THR A 1 263 ? -56.968 14.708 13.737 1.00 35.61 ? 263 THR A HA 1 +ATOM 4290 H HB . THR A 1 263 ? -57.136 16.918 14.416 1.00 37.60 ? 263 THR A HB 1 +ATOM 4291 H HG1 . THR A 1 263 ? -56.095 18.607 13.177 1.00 34.42 ? 263 THR A HG1 1 +ATOM 4292 H HG21 . THR A 1 263 ? -55.163 15.909 15.274 1.00 38.54 ? 263 THR A HG21 1 +ATOM 4293 H HG22 . THR A 1 263 ? -54.963 17.499 15.075 1.00 38.55 ? 263 THR A HG22 1 +ATOM 4294 H HG23 . THR A 1 263 ? -54.341 16.469 14.001 1.00 38.52 ? 263 THR A HG23 1 +ATOM 4295 N N . ALA A 1 264 ? -59.147 15.640 12.764 1.00 37.61 ? 264 ALA A N 1 +ATOM 4296 C CA . ALA A 1 264 ? -60.410 16.015 12.081 1.00 40.43 ? 264 ALA A CA 1 +ATOM 4297 C C . ALA A 1 264 ? -60.351 17.461 11.583 1.00 35.36 ? 264 ALA A C 1 +ATOM 4298 O O . ALA A 1 264 ? -60.897 17.722 10.516 1.00 37.79 ? 264 ALA A O 1 +ATOM 4299 C CB . ALA A 1 264 ? -61.622 15.797 12.992 1.00 40.60 ? 264 ALA A CB 1 +ATOM 4300 H H . ALA A 1 264 ? -59.275 15.415 13.638 1.00 37.97 ? 264 ALA A H 1 +ATOM 4301 H HA . ALA A 1 264 ? -60.510 15.430 11.293 1.00 38.90 ? 264 ALA A HA 1 +ATOM 4302 H HB1 . ALA A 1 264 ? -62.438 15.997 12.502 1.00 40.56 ? 264 ALA A HB1 1 +ATOM 4303 H HB2 . ALA A 1 264 ? -61.643 14.872 13.289 1.00 40.56 ? 264 ALA A HB2 1 +ATOM 4304 H HB3 . ALA A 1 264 ? -61.558 16.383 13.765 1.00 40.56 ? 264 ALA A HB3 1 +ATOM 4305 N N . ASP A 1 265 ? -59.672 18.377 12.283 1.00 37.00 ? 265 ASP A N 1 +ATOM 4306 C CA . ASP A 1 265 ? -59.509 19.775 11.794 1.00 37.24 ? 265 ASP A CA 1 +ATOM 4307 C C . ASP A 1 265 ? -58.636 19.835 10.523 1.00 36.22 ? 265 ASP A C 1 +ATOM 4308 O O . ASP A 1 265 ? -58.902 20.692 9.702 1.00 34.63 ? 265 ASP A O 1 +ATOM 4309 C CB . ASP A 1 265 ? -58.821 20.681 12.812 1.00 44.79 ? 265 ASP A CB 1 +ATOM 4310 C CG . ASP A 1 265 ? -59.714 21.255 13.892 1.00 60.17 ? 265 ASP A CG 1 +ATOM 4311 O OD1 . ASP A 1 265 ? -60.951 21.202 13.726 1.00 75.69 ? 265 ASP A OD1 1 +ATOM 4312 O OD2 . ASP A 1 265 ? -59.158 21.752 14.894 1.00 71.17 ? 265 ASP A OD2 1 +ATOM 4313 H H . ASP A 1 265 ? -59.281 18.206 13.087 1.00 36.71 ? 265 ASP A H 1 +ATOM 4314 H HA . ASP A 1 265 ? -60.399 20.143 11.586 1.00 38.37 ? 265 ASP A HA 1 +ATOM 4315 H HB2 . ASP A 1 265 ? -58.103 20.177 13.247 1.00 45.95 ? 265 ASP A HB2 1 +ATOM 4316 H HB3 . ASP A 1 265 ? -58.414 21.435 12.335 1.00 45.95 ? 265 ASP A HB3 1 +ATOM 4317 N N . GLN A 1 266 ? -57.544 19.057 10.435 1.00 35.60 ? 266 GLN A N 1 +ATOM 4318 C CA . GLN A 1 266 ? -56.714 18.950 9.192 1.00 37.07 ? 266 GLN A CA 1 +ATOM 4319 C C . GLN A 1 266 ? -57.579 18.379 8.032 1.00 34.95 ? 266 GLN A C 1 +ATOM 4320 O O . GLN A 1 266 ? -57.435 18.859 6.868 1.00 32.28 ? 266 GLN A O 1 +ATOM 4321 C CB . GLN A 1 266 ? -55.459 18.100 9.423 1.00 33.14 ? 266 GLN A CB 1 +ATOM 4322 C CG . GLN A 1 266 ? -54.288 18.881 10.037 1.00 35.11 ? 266 GLN A CG 1 +ATOM 4323 C CD . GLN A 1 266 ? -53.103 18.005 10.362 1.00 35.99 ? 266 GLN A CD 1 +ATOM 4324 O OE1 . GLN A 1 266 ? -53.038 16.817 9.985 1.00 32.78 ? 266 GLN A OE1 1 +ATOM 4325 N NE2 . GLN A 1 266 ? -52.128 18.588 11.058 1.00 35.81 ? 266 GLN A NE2 1 +ATOM 4326 H H . GLN A 1 266 ? -57.243 18.550 11.130 1.00 36.08 ? 266 GLN A H 1 +ATOM 4327 H HA . GLN A 1 266 ? -56.429 19.859 8.942 1.00 35.61 ? 266 GLN A HA 1 +ATOM 4328 H HB2 . GLN A 1 266 ? -55.691 17.353 10.013 1.00 34.49 ? 266 GLN A HB2 1 +ATOM 4329 H HB3 . GLN A 1 266 ? -55.175 17.725 8.563 1.00 34.47 ? 266 GLN A HB3 1 +ATOM 4330 H HG2 . GLN A 1 266 ? -54.004 19.579 9.408 1.00 34.83 ? 266 GLN A HG2 1 +ATOM 4331 H HG3 . GLN A 1 266 ? -54.592 19.324 10.857 1.00 34.83 ? 266 GLN A HG3 1 +ATOM 4332 H HE21 . GLN A 1 266 ? -51.412 18.124 11.289 1.00 35.85 ? 266 GLN A HE21 1 +ATOM 4333 H HE22 . GLN A 1 266 ? -52.196 19.438 11.290 1.00 35.86 ? 266 GLN A HE22 1 +ATOM 4334 N N . LEU A 1 267 ? -58.466 17.422 8.319 1.00 33.58 ? 267 LEU A N 1 +ATOM 4335 C CA . LEU A 1 267 ? -59.345 16.858 7.253 1.00 34.63 ? 267 LEU A CA 1 +ATOM 4336 C C . LEU A 1 267 ? -60.270 17.958 6.732 1.00 37.00 ? 267 LEU A C 1 +ATOM 4337 O O . LEU A 1 267 ? -60.337 18.135 5.522 1.00 37.47 ? 267 LEU A O 1 +ATOM 4338 C CB . LEU A 1 267 ? -60.145 15.656 7.772 1.00 34.53 ? 267 LEU A CB 1 +ATOM 4339 C CG . LEU A 1 267 ? -61.038 15.007 6.721 1.00 37.01 ? 267 LEU A CG 1 +ATOM 4340 C CD1 . LEU A 1 267 ? -60.178 14.434 5.576 1.00 37.28 ? 267 LEU A CD1 1 +ATOM 4341 C CD2 . LEU A 1 267 ? -61.892 13.920 7.356 1.00 38.73 ? 267 LEU A CD2 1 +ATOM 4342 H H . LEU A 1 267 ? -58.580 17.064 9.149 1.00 34.15 ? 267 LEU A H 1 +ATOM 4343 H HA . LEU A 1 267 ? -58.767 16.565 6.512 1.00 34.85 ? 267 LEU A HA 1 +ATOM 4344 H HB2 . LEU A 1 267 ? -59.518 14.986 8.111 1.00 35.12 ? 267 LEU A HB2 1 +ATOM 4345 H HB3 . LEU A 1 267 ? -60.702 15.950 8.520 1.00 35.12 ? 267 LEU A HB3 1 +ATOM 4346 H HG . LEU A 1 267 ? -61.639 15.697 6.347 1.00 36.89 ? 267 LEU A HG 1 +ATOM 4347 H HD11 . LEU A 1 267 ? -59.757 15.162 5.086 1.00 37.17 ? 267 LEU A HD11 1 +ATOM 4348 H HD12 . LEU A 1 267 ? -60.744 13.923 4.970 1.00 37.18 ? 267 LEU A HD12 1 +ATOM 4349 H HD13 . LEU A 1 267 ? -59.491 13.851 5.945 1.00 37.18 ? 267 LEU A HD13 1 +ATOM 4350 H HD21 . LEU A 1 267 ? -61.315 13.245 7.755 1.00 38.19 ? 267 LEU A HD21 1 +ATOM 4351 H HD22 . LEU A 1 267 ? -62.450 13.506 6.676 1.00 38.19 ? 267 LEU A HD22 1 +ATOM 4352 H HD23 . LEU A 1 267 ? -62.456 14.311 8.045 1.00 38.19 ? 267 LEU A HD23 1 +ATOM 4353 N N . ARG A 1 268 ? -60.940 18.702 7.625 1.00 37.95 ? 268 ARG A N 1 +ATOM 4354 C CA . ARG A 1 268 ? -61.821 19.841 7.226 1.00 37.44 ? 268 ARG A CA 1 +ATOM 4355 C C . ARG A 1 268 ? -61.042 20.905 6.453 1.00 36.29 ? 268 ARG A C 1 +ATOM 4356 O O . ARG A 1 268 ? -61.538 21.372 5.417 1.00 34.13 ? 268 ARG A O 1 +ATOM 4357 C CB . ARG A 1 268 ? -62.491 20.441 8.474 1.00 40.58 ? 268 ARG A CB 1 +ATOM 4358 C CG . ARG A 1 268 ? -63.454 21.577 8.167 1.00 42.41 ? 268 ARG A CG 1 +ATOM 4359 C CD . ARG A 1 268 ? -64.075 22.131 9.454 1.00 47.08 ? 268 ARG A CD 1 +ATOM 4360 N NE . ARG A 1 268 ? -65.118 23.085 9.109 1.00 46.16 ? 268 ARG A NE 1 +ATOM 4361 C CZ . ARG A 1 268 ? -64.900 24.362 8.861 1.00 49.33 ? 268 ARG A CZ 1 +ATOM 4362 N NH1 . ARG A 1 268 ? -63.687 24.866 8.974 1.00 50.47 ? 268 ARG A NH1 1 +ATOM 4363 N NH2 . ARG A 1 268 ? -65.903 25.145 8.513 1.00 54.48 ? 268 ARG A NH2 1 +ATOM 4364 H H . ARG A 1 268 ? -60.896 18.556 8.527 1.00 37.60 ? 268 ARG A H 1 +ATOM 4365 H HA . ARG A 1 268 ? -62.527 19.484 6.632 1.00 37.88 ? 268 ARG A HA 1 +ATOM 4366 H HB2 . ARG A 1 268 ? -62.980 19.725 8.949 1.00 40.24 ? 268 ARG A HB2 1 +ATOM 4367 H HB3 . ARG A 1 268 ? -61.782 20.778 9.076 1.00 40.24 ? 268 ARG A HB3 1 +ATOM 4368 H HG2 . ARG A 1 268 ? -62.972 22.305 7.700 1.00 43.02 ? 268 ARG A HG2 1 +ATOM 4369 H HG3 . ARG A 1 268 ? -64.171 21.251 7.569 1.00 43.06 ? 268 ARG A HG3 1 +ATOM 4370 H HD2 . ARG A 1 268 ? -64.463 21.390 9.981 1.00 45.74 ? 268 ARG A HD2 1 +ATOM 4371 H HD3 . ARG A 1 268 ? -63.377 22.570 10.000 1.00 45.76 ? 268 ARG A HD3 1 +ATOM 4372 H HE . ARG A 1 268 ? -65.955 22.774 9.006 1.00 47.40 ? 268 ARG A HE 1 +ATOM 4373 H HH11 . ARG A 1 268 ? -62.992 24.342 9.198 1.00 50.08 ? 268 ARG A HH11 1 +ATOM 4374 H HH12 . ARG A 1 268 ? -63.553 25.740 8.812 1.00 50.09 ? 268 ARG A HH12 1 +ATOM 4375 H HH21 . ARG A 1 268 ? -66.734 24.808 8.448 1.00 52.51 ? 268 ARG A HH21 1 +ATOM 4376 H HH22 . ARG A 1 268 ? -65.759 26.020 8.368 1.00 52.50 ? 268 ARG A HH22 1 +ATOM 4377 N N . PHE A 1 269 ? -59.833 21.267 6.903 1.00 33.41 ? 269 PHE A N 1 +ATOM 4378 C CA . PHE A 1 269 ? -58.992 22.267 6.207 1.00 34.32 ? 269 PHE A CA 1 +ATOM 4379 C C . PHE A 1 269 ? -58.661 21.796 4.774 1.00 30.19 ? 269 PHE A C 1 +ATOM 4380 O O . PHE A 1 269 ? -58.603 22.652 3.862 1.00 34.16 ? 269 PHE A O 1 +ATOM 4381 C CB . PHE A 1 269 ? -57.747 22.574 7.052 1.00 32.93 ? 269 PHE A CB 1 +ATOM 4382 C CG . PHE A 1 269 ? -56.861 23.606 6.402 1.00 32.03 ? 269 PHE A CG 1 +ATOM 4383 C CD1 . PHE A 1 269 ? -57.199 24.950 6.407 1.00 32.66 ? 269 PHE A CD1 1 +ATOM 4384 C CD2 . PHE A 1 269 ? -55.731 23.214 5.712 1.00 33.29 ? 269 PHE A CD2 1 +ATOM 4385 C CE1 . PHE A 1 269 ? -56.376 25.878 5.793 1.00 32.07 ? 269 PHE A CE1 1 +ATOM 4386 C CE2 . PHE A 1 269 ? -54.900 24.143 5.110 1.00 31.28 ? 269 PHE A CE2 1 +ATOM 4387 C CZ . PHE A 1 269 ? -55.242 25.472 5.137 1.00 36.02 ? 269 PHE A CZ 1 +ATOM 4388 H H . PHE A 1 269 ? -59.448 20.934 7.659 1.00 34.29 ? 269 PHE A H 1 +ATOM 4389 H HA . PHE A 1 269 ? -59.519 23.103 6.131 1.00 33.06 ? 269 PHE A HA 1 +ATOM 4390 H HB2 . PHE A 1 269 ? -58.033 22.901 7.930 1.00 33.06 ? 269 PHE A HB2 1 +ATOM 4391 H HB3 . PHE A 1 269 ? -57.240 21.746 7.183 1.00 33.04 ? 269 PHE A HB3 1 +ATOM 4392 H HD1 . PHE A 1 269 ? -57.976 25.237 6.860 1.00 32.44 ? 269 PHE A HD1 1 +ATOM 4393 H HD2 . PHE A 1 269 ? -55.493 22.301 5.698 1.00 32.56 ? 269 PHE A HD2 1 +ATOM 4394 H HE1 . PHE A 1 269 ? -56.603 26.794 5.816 1.00 33.06 ? 269 PHE A HE1 1 +ATOM 4395 H HE2 . PHE A 1 269 ? -54.123 23.860 4.655 1.00 32.81 ? 269 PHE A HE2 1 +ATOM 4396 H HZ . PHE A 1 269 ? -54.686 26.109 4.718 1.00 33.81 ? 269 PHE A HZ 1 +ATOM 4397 N N . SER A 1 270 ? -58.380 20.493 4.592 1.00 32.94 ? 270 SER A N 1 +ATOM 4398 C CA . SER A 1 270 ? -58.052 19.895 3.265 1.00 31.37 ? 270 SER A CA 1 +ATOM 4399 C C . SER A 1 270 ? -59.276 20.067 2.338 1.00 30.47 ? 270 SER A C 1 +ATOM 4400 O O . SER A 1 270 ? -59.121 20.602 1.228 1.00 34.44 ? 270 SER A O 1 +ATOM 4401 C CB . SER A 1 270 ? -57.649 18.450 3.344 1.00 30.51 ? 270 SER A CB 1 +ATOM 4402 O OG . SER A 1 270 ? -56.522 18.234 4.194 1.00 33.67 ? 270 SER A OG 1 +ATOM 4403 H H . SER A 1 270 ? -58.363 19.879 5.269 1.00 31.91 ? 270 SER A H 1 +ATOM 4404 H HA . SER A 1 270 ? -57.299 20.408 2.879 1.00 31.33 ? 270 SER A HA 1 +ATOM 4405 H HB2 . SER A 1 270 ? -58.415 17.922 3.681 1.00 31.45 ? 270 SER A HB2 1 +ATOM 4406 H HB3 . SER A 1 270 ? -57.436 18.126 2.434 1.00 31.44 ? 270 SER A HB3 1 +ATOM 4407 H HG . SER A 1 270 ? -56.360 17.474 4.082 1.00 33.10 ? 270 SER A HG 1 +ATOM 4408 N N . TYR A 1 271 ? -60.471 19.732 2.816 1.00 33.59 ? 271 TYR A N 1 +ATOM 4409 C CA . TYR A 1 271 ? -61.723 20.009 2.047 1.00 37.33 ? 271 TYR A CA 1 +ATOM 4410 C C . TYR A 1 271 ? -61.793 21.491 1.656 1.00 37.94 ? 271 TYR A C 1 +ATOM 4411 O O . TYR A 1 271 ? -62.024 21.822 0.458 1.00 36.26 ? 271 TYR A O 1 +ATOM 4412 C CB . TYR A 1 271 ? -62.983 19.713 2.848 1.00 38.57 ? 271 TYR A CB 1 +ATOM 4413 C CG . TYR A 1 271 ? -63.482 18.298 2.796 1.00 39.32 ? 271 TYR A CG 1 +ATOM 4414 C CD1 . TYR A 1 271 ? -62.819 17.272 3.450 1.00 40.72 ? 271 TYR A CD1 1 +ATOM 4415 C CD2 . TYR A 1 271 ? -64.675 18.000 2.164 1.00 43.79 ? 271 TYR A CD2 1 +ATOM 4416 C CE1 . TYR A 1 271 ? -63.318 15.975 3.457 1.00 46.27 ? 271 TYR A CE1 1 +ATOM 4417 C CE2 . TYR A 1 271 ? -65.185 16.714 2.148 1.00 45.15 ? 271 TYR A CE2 1 +ATOM 4418 C CZ . TYR A 1 271 ? -64.512 15.697 2.803 1.00 48.67 ? 271 TYR A CZ 1 +ATOM 4419 O OH . TYR A 1 271 ? -65.015 14.428 2.780 1.00 49.86 ? 271 TYR A OH 1 +ATOM 4420 H H . TYR A 1 271 ? -60.614 19.322 3.616 1.00 33.70 ? 271 TYR A H 1 +ATOM 4421 H HA . TYR A 1 271 ? -61.725 19.459 1.222 1.00 36.94 ? 271 TYR A HA 1 +ATOM 4422 H HB2 . TYR A 1 271 ? -62.810 19.944 3.783 1.00 38.45 ? 271 TYR A HB2 1 +ATOM 4423 H HB3 . TYR A 1 271 ? -63.695 20.305 2.528 1.00 38.52 ? 271 TYR A HB3 1 +ATOM 4424 H HD1 . TYR A 1 271 ? -62.019 17.459 3.907 1.00 41.84 ? 271 TYR A HD1 1 +ATOM 4425 H HD2 . TYR A 1 271 ? -65.150 18.688 1.727 1.00 43.11 ? 271 TYR A HD2 1 +ATOM 4426 H HE1 . TYR A 1 271 ? -62.847 15.286 3.896 1.00 45.26 ? 271 TYR A HE1 1 +ATOM 4427 H HE2 . TYR A 1 271 ? -65.995 16.532 1.701 1.00 45.42 ? 271 TYR A HE2 1 +ATOM 4428 H HH . TYR A 1 271 ? -64.397 13.998 2.881 1.00 53.52 ? 271 TYR A HH 1 +ATOM 4429 N N . LEU A 1 272 ? -61.618 22.383 2.646 1.00 39.28 ? 272 LEU A N 1 +ATOM 4430 C CA . LEU A 1 272 ? -61.747 23.844 2.399 1.00 39.82 ? 272 LEU A CA 1 +ATOM 4431 C C . LEU A 1 272 ? -60.786 24.264 1.313 1.00 35.50 ? 272 LEU A C 1 +ATOM 4432 O O . LEU A 1 272 ? -61.172 25.060 0.456 1.00 37.33 ? 272 LEU A O 1 +ATOM 4433 C CB . LEU A 1 272 ? -61.456 24.694 3.641 1.00 43.70 ? 272 LEU A CB 1 +ATOM 4434 C CG . LEU A 1 272 ? -62.648 24.996 4.539 1.00 62.07 ? 272 LEU A CG 1 +ATOM 4435 C CD1 . LEU A 1 272 ? -62.175 25.694 5.811 1.00 65.45 ? 272 LEU A CD1 1 +ATOM 4436 C CD2 . LEU A 1 272 ? -63.709 25.847 3.826 1.00 61.34 ? 272 LEU A CD2 1 +ATOM 4437 H H . LEU A 1 272 ? -61.420 22.151 3.504 1.00 39.10 ? 272 LEU A H 1 +ATOM 4438 H HA . LEU A 1 272 ? -62.663 24.021 2.088 1.00 39.63 ? 272 LEU A HA 1 +ATOM 4439 H HB2 . LEU A 1 272 ? -60.772 24.238 4.172 1.00 46.51 ? 272 LEU A HB2 1 +ATOM 4440 H HB3 . LEU A 1 272 ? -61.076 25.548 3.345 1.00 46.45 ? 272 LEU A HB3 1 +ATOM 4441 H HG . LEU A 1 272 ? -63.065 24.134 4.796 1.00 58.48 ? 272 LEU A HG 1 +ATOM 4442 H HD11 . LEU A 1 272 ? -61.493 25.151 6.244 1.00 64.35 ? 272 LEU A HD11 1 +ATOM 4443 H HD12 . LEU A 1 272 ? -62.929 25.808 6.417 1.00 64.39 ? 272 LEU A HD12 1 +ATOM 4444 H HD13 . LEU A 1 272 ? -61.804 26.564 5.587 1.00 64.39 ? 272 LEU A HD13 1 +ATOM 4445 H HD21 . LEU A 1 272 ? -63.320 26.698 3.560 1.00 61.54 ? 272 LEU A HD21 1 +ATOM 4446 H HD22 . LEU A 1 272 ? -64.456 26.007 4.431 1.00 61.54 ? 272 LEU A HD22 1 +ATOM 4447 H HD23 . LEU A 1 272 ? -64.029 25.376 3.038 1.00 61.44 ? 272 LEU A HD23 1 +ATOM 4448 N N . ALA A 1 273 ? -59.562 23.723 1.370 0.52 35.97 ? 273 ALA A N 1 +ATOM 4449 C CA . ALA A 1 273 ? -58.458 23.980 0.416 0.52 36.59 ? 273 ALA A CA 1 +ATOM 4450 C C . ALA A 1 273 ? -58.907 23.642 -1.011 0.52 35.56 ? 273 ALA A C 1 +ATOM 4451 O O . ALA A 1 273 ? -58.775 24.505 -1.894 0.52 37.73 ? 273 ALA A O 1 +ATOM 4452 C CB . ALA A 1 273 ? -57.244 23.165 0.812 0.52 36.93 ? 273 ALA A CB 1 +ATOM 4453 H H . ALA A 1 273 ? -59.317 23.139 2.025 0.52 36.02 ? 273 ALA A H 1 +ATOM 4454 H HA . ALA A 1 273 ? -58.226 24.938 0.454 0.52 36.35 ? 273 ALA A HA 1 +ATOM 4455 H HB1 . ALA A 1 273 ? -56.528 23.317 0.173 0.52 36.84 ? 273 ALA A HB1 1 +ATOM 4456 H HB2 . ALA A 1 273 ? -56.947 23.430 1.699 0.52 36.84 ? 273 ALA A HB2 1 +ATOM 4457 H HB3 . ALA A 1 273 ? -57.475 22.220 0.818 0.52 36.84 ? 273 ALA A HB3 1 +ATOM 4458 N N . VAL A 1 274 ? -59.400 22.423 -1.232 0.52 36.10 ? 274 VAL A N 1 +ATOM 4459 C CA . VAL A 1 274 ? -59.850 21.958 -2.581 0.52 38.58 ? 274 VAL A CA 1 +ATOM 4460 C C . VAL A 1 274 ? -61.091 22.769 -2.984 0.52 38.42 ? 274 VAL A C 1 +ATOM 4461 O O . VAL A 1 274 ? -61.084 23.346 -4.081 0.52 40.65 ? 274 VAL A O 1 +ATOM 4462 C CB . VAL A 1 274 ? -60.125 20.442 -2.630 0.52 37.85 ? 274 VAL A CB 1 +ATOM 4463 C CG1 . VAL A 1 274 ? -60.387 19.973 -4.056 0.52 40.37 ? 274 VAL A CG1 1 +ATOM 4464 C CG2 . VAL A 1 274 ? -58.984 19.645 -2.014 0.52 38.61 ? 274 VAL A CG2 1 +ATOM 4465 H H . VAL A 1 274 ? -59.516 21.811 -0.569 0.52 36.56 ? 274 VAL A H 1 +ATOM 4466 H HA . VAL A 1 274 ? -59.140 22.157 -3.217 0.52 37.94 ? 274 VAL A HA 1 +ATOM 4467 H HB . VAL A 1 274 ? -60.941 20.269 -2.098 0.52 38.61 ? 274 VAL A HB 1 +ATOM 4468 H HG11 . VAL A 1 274 ? -61.139 20.465 -4.431 0.52 39.59 ? 274 VAL A HG11 1 +ATOM 4469 H HG12 . VAL A 1 274 ? -60.593 19.023 -4.053 0.52 39.59 ? 274 VAL A HG12 1 +ATOM 4470 H HG13 . VAL A 1 274 ? -59.595 20.131 -4.600 0.52 39.59 ? 274 VAL A HG13 1 +ATOM 4471 H HG21 . VAL A 1 274 ? -58.136 19.969 -2.364 0.52 38.39 ? 274 VAL A HG21 1 +ATOM 4472 H HG22 . VAL A 1 274 ? -59.089 18.703 -2.238 0.52 38.39 ? 274 VAL A HG22 1 +ATOM 4473 H HG23 . VAL A 1 274 ? -58.998 19.750 -1.048 0.52 38.37 ? 274 VAL A HG23 1 +ATOM 4474 N N . ILE A 1 275 ? -62.105 22.830 -2.115 0.52 39.22 ? 275 ILE A N 1 +ATOM 4475 C CA . ILE A 1 275 ? -63.370 23.584 -2.383 0.52 40.70 ? 275 ILE A CA 1 +ATOM 4476 C C . ILE A 1 275 ? -63.011 25.005 -2.832 0.52 43.01 ? 275 ILE A C 1 +ATOM 4477 O O . ILE A 1 275 ? -63.517 25.434 -3.885 0.52 48.47 ? 275 ILE A O 1 +ATOM 4478 C CB . ILE A 1 275 ? -64.301 23.587 -1.152 0.52 41.81 ? 275 ILE A CB 1 +ATOM 4479 C CG1 . ILE A 1 275 ? -64.990 22.231 -0.972 0.52 41.79 ? 275 ILE A CG1 1 +ATOM 4480 C CG2 . ILE A 1 275 ? -65.315 24.725 -1.234 0.52 42.78 ? 275 ILE A CG2 1 +ATOM 4481 C CD1 . ILE A 1 275 ? -65.340 21.903 0.461 0.52 42.18 ? 275 ILE A CD1 1 +ATOM 4482 H H . ILE A 1 275 ? -62.089 22.409 -1.307 0.52 39.39 ? 275 ILE A H 1 +ATOM 4483 H HA . ILE A 1 275 ? -63.838 23.141 -3.115 0.52 41.07 ? 275 ILE A HA 1 +ATOM 4484 H HB . ILE A 1 275 ? -63.739 23.743 -0.354 0.52 41.76 ? 275 ILE A HB 1 +ATOM 4485 H HG12 . ILE A 1 275 ? -65.815 22.224 -1.506 0.52 41.91 ? 275 ILE A HG12 1 +ATOM 4486 H HG13 . ILE A 1 275 ? -64.400 21.528 -1.322 0.52 41.95 ? 275 ILE A HG13 1 +ATOM 4487 H HG21 . ILE A 1 275 ? -64.858 25.581 -1.151 0.52 42.49 ? 275 ILE A HG21 1 +ATOM 4488 H HG22 . ILE A 1 275 ? -65.962 24.637 -0.511 0.52 42.49 ? 275 ILE A HG22 1 +ATOM 4489 H HG23 . ILE A 1 275 ? -65.781 24.688 -2.089 0.52 42.49 ? 275 ILE A HG23 1 +ATOM 4490 H HD11 . ILE A 1 275 ? -64.528 21.870 0.995 0.52 42.05 ? 275 ILE A HD11 1 +ATOM 4491 H HD12 . ILE A 1 275 ? -65.784 21.038 0.497 0.52 42.10 ? 275 ILE A HD12 1 +ATOM 4492 H HD13 . ILE A 1 275 ? -65.934 22.586 0.818 0.52 42.07 ? 275 ILE A HD13 1 +ATOM 4493 N N . GLU A 1 276 ? -62.193 25.722 -2.054 0.52 41.57 ? 276 GLU A N 1 +ATOM 4494 C CA . GLU A 1 276 ? -61.837 27.139 -2.352 0.52 44.21 ? 276 GLU A CA 1 +ATOM 4495 C C . GLU A 1 276 ? -60.881 27.173 -3.548 0.52 47.94 ? 276 GLU A C 1 +ATOM 4496 O O . GLU A 1 276 ? -60.875 28.195 -4.275 0.52 54.91 ? 276 GLU A O 1 +ATOM 4497 C CB . GLU A 1 276 ? -61.239 27.851 -1.133 0.52 45.37 ? 276 GLU A CB 1 +ATOM 4498 C CG . GLU A 1 276 ? -62.262 28.597 -0.276 0.52 46.36 ? 276 GLU A CG 1 +ATOM 4499 C CD . GLU A 1 276 ? -63.561 28.963 -0.983 0.52 44.38 ? 276 GLU A CD 1 +ATOM 4500 O OE1 . GLU A 1 276 ? -64.575 28.272 -0.763 0.52 43.37 ? 276 GLU A OE1 1 +ATOM 4501 O OE2 . GLU A 1 276 ? -63.550 29.931 -1.756 0.52 48.91 ? 276 GLU A OE2 1 +ATOM 4502 H H . GLU A 1 276 ? -61.806 25.385 -1.302 0.52 42.54 ? 276 GLU A H 1 +ATOM 4503 H HA . GLU A 1 276 ? -62.661 27.605 -2.613 0.52 44.61 ? 276 GLU A HA 1 +ATOM 4504 H HB2 . GLU A 1 276 ? -60.784 27.184 -0.575 0.52 45.30 ? 276 GLU A HB2 1 +ATOM 4505 H HB3 . GLU A 1 276 ? -60.560 28.491 -1.448 0.52 45.33 ? 276 GLU A HB3 1 +ATOM 4506 H HG2 . GLU A 1 276 ? -62.481 28.047 0.516 0.52 45.67 ? 276 GLU A HG2 1 +ATOM 4507 H HG3 . GLU A 1 276 ? -61.848 29.434 0.053 0.52 45.67 ? 276 GLU A HG3 1 +ATOM 4508 N N . GLY A 1 277 ? -60.114 26.099 -3.758 0.52 45.29 ? 277 GLY A N 1 +ATOM 4509 C CA . GLY A 1 277 ? -59.237 25.957 -4.937 0.52 50.56 ? 277 GLY A CA 1 +ATOM 4510 C C . GLY A 1 277 ? -60.026 26.036 -6.237 0.52 50.93 ? 277 GLY A C 1 +ATOM 4511 O O . GLY A 1 277 ? -59.682 26.875 -7.081 0.52 59.35 ? 277 GLY A O 1 +ATOM 4512 H H . GLY A 1 277 ? -60.091 25.395 -3.181 0.52 47.10 ? 277 GLY A H 1 +ATOM 4513 H HA2 . GLY A 1 277 ? -58.556 26.676 -4.922 0.52 49.38 ? 277 GLY A HA2 1 +ATOM 4514 H HA3 . GLY A 1 277 ? -58.769 25.086 -4.889 0.52 49.37 ? 277 GLY A HA3 1 +ATOM 4515 N N . ALA A 1 278 ? -61.080 25.222 -6.368 0.52 52.10 ? 278 ALA A N 1 +ATOM 4516 C CA . ALA A 1 278 ? -61.924 25.073 -7.582 0.52 59.32 ? 278 ALA A CA 1 +ATOM 4517 C C . ALA A 1 278 ? -62.506 26.414 -8.064 0.52 62.09 ? 278 ALA A C 1 +ATOM 4518 O O . ALA A 1 278 ? -62.732 26.521 -9.287 0.52 67.26 ? 278 ALA A O 1 +ATOM 4519 C CB . ALA A 1 278 ? -63.019 24.067 -7.327 0.52 61.69 ? 278 ALA A CB 1 +ATOM 4520 H H . ALA A 1 278 ? -61.362 24.681 -5.692 0.52 53.47 ? 278 ALA A H 1 +ATOM 4521 H HA . ALA A 1 278 ? -61.351 24.723 -8.302 0.52 58.78 ? 278 ALA A HA 1 +ATOM 4522 H HB1 . ALA A 1 278 ? -63.584 23.996 -8.115 0.52 60.96 ? 278 ALA A HB1 1 +ATOM 4523 H HB2 . ALA A 1 278 ? -62.626 23.199 -7.133 0.52 60.96 ? 278 ALA A HB2 1 +ATOM 4524 H HB3 . ALA A 1 278 ? -63.556 24.354 -6.570 0.52 60.94 ? 278 ALA A HB3 1 +ATOM 4525 N N . LYS A 1 279 ? -62.801 27.370 -7.168 0.52 62.63 ? 279 LYS A N 1 +ATOM 4526 C CA . LYS A 1 279 ? -63.160 28.771 -7.550 0.52 69.34 ? 279 LYS A CA 1 +ATOM 4527 C C . LYS A 1 279 ? -61.836 29.535 -7.645 0.52 69.35 ? 279 LYS A C 1 +ATOM 4528 O O . LYS A 1 279 ? -60.913 29.154 -6.908 0.52 66.45 ? 279 LYS A O 1 +ATOM 4529 C CB . LYS A 1 279 ? -64.151 29.418 -6.568 0.52 73.38 ? 279 LYS A CB 1 +ATOM 4530 C CG . LYS A 1 279 ? -64.456 30.894 -6.829 0.52 77.73 ? 279 LYS A CG 1 +ATOM 4531 C CD . LYS A 1 279 ? -65.873 31.347 -6.484 0.52 80.35 ? 279 LYS A CD 1 +ATOM 4532 C CE . LYS A 1 279 ? -65.927 32.424 -5.419 0.52 83.02 ? 279 LYS A CE 1 +ATOM 4533 N NZ . LYS A 1 279 ? -67.318 32.686 -4.977 0.52 85.70 ? 279 LYS A NZ 1 +ATOM 4534 H H . LYS A 1 279 ? -62.799 27.220 -6.270 0.52 64.03 ? 279 LYS A H 1 +ATOM 4535 H HA . LYS A 1 279 ? -63.573 28.752 -8.444 0.52 68.74 ? 279 LYS A HA 1 +ATOM 4536 H HB2 . LYS A 1 279 ? -64.992 28.915 -6.605 0.52 73.44 ? 279 LYS A HB2 1 +ATOM 4537 H HB3 . LYS A 1 279 ? -63.791 29.330 -5.662 0.52 73.42 ? 279 LYS A HB3 1 +ATOM 4538 H HG2 . LYS A 1 279 ? -63.821 31.436 -6.313 0.52 77.32 ? 279 LYS A HG2 1 +ATOM 4539 H HG3 . LYS A 1 279 ? -64.296 31.080 -7.778 0.52 77.29 ? 279 LYS A HG3 1 +ATOM 4540 H HD2 . LYS A 1 279 ? -66.303 31.688 -7.296 0.52 80.37 ? 279 LYS A HD2 1 +ATOM 4541 H HD3 . LYS A 1 279 ? -66.391 30.574 -6.175 0.52 80.33 ? 279 LYS A HD3 1 +ATOM 4542 H HE2 . LYS A 1 279 ? -65.396 32.149 -4.648 0.52 83.01 ? 279 LYS A HE2 1 +ATOM 4543 H HE3 . LYS A 1 279 ? -65.546 33.251 -5.770 0.52 83.02 ? 279 LYS A HE3 1 +ATOM 4544 H HZ1 . LYS A 1 279 ? -67.814 32.978 -5.678 0.52 84.90 ? 279 LYS A HZ1 1 +ATOM 4545 H HZ2 . LYS A 1 279 ? -67.321 33.318 -4.327 0.52 84.90 ? 279 LYS A HZ2 1 +ATOM 4546 H HZ3 . LYS A 1 279 ? -67.685 31.923 -4.651 0.52 84.90 ? 279 LYS A HZ3 1 +ATOM 4547 N N . PHE A 1 280 ? -61.737 30.532 -8.532 0.52 75.92 ? 280 PHE A N 1 +ATOM 4548 C CA . PHE A 1 280 ? -60.474 31.235 -8.898 0.52 73.01 ? 280 PHE A CA 1 +ATOM 4549 C C . PHE A 1 280 ? -59.812 30.478 -10.060 0.52 69.66 ? 280 PHE A C 1 +ATOM 4550 O O . PHE A 1 280 ? -58.885 31.022 -10.696 0.52 67.07 ? 280 PHE A O 1 +ATOM 4551 C CB . PHE A 1 280 ? -59.552 31.393 -7.678 0.52 71.22 ? 280 PHE A CB 1 +ATOM 4552 C CG . PHE A 1 280 ? -58.074 31.353 -7.973 0.52 66.56 ? 280 PHE A CG 1 +ATOM 4553 C CD1 . PHE A 1 280 ? -57.433 30.147 -8.213 0.52 64.82 ? 280 PHE A CD1 1 +ATOM 4554 C CD2 . PHE A 1 280 ? -57.326 32.519 -8.013 0.52 66.24 ? 280 PHE A CD2 1 +ATOM 4555 C CE1 . PHE A 1 280 ? -56.079 30.110 -8.510 0.52 66.50 ? 280 PHE A CE1 1 +ATOM 4556 C CE2 . PHE A 1 280 ? -55.970 32.478 -8.297 0.52 65.01 ? 280 PHE A CE2 1 +ATOM 4557 C CZ . PHE A 1 280 ? -55.350 31.274 -8.538 0.52 65.34 ? 280 PHE A CZ 1 +ATOM 4558 H H . PHE A 1 280 ? -62.453 30.850 -8.996 0.52 73.67 ? 280 PHE A H 1 +ATOM 4559 H HA . PHE A 1 280 ? -60.711 32.142 -9.223 0.52 72.58 ? 280 PHE A HA 1 +ATOM 4560 H HB2 . PHE A 1 280 ? -59.761 32.247 -7.247 0.52 70.51 ? 280 PHE A HB2 1 +ATOM 4561 H HB3 . PHE A 1 280 ? -59.754 30.685 -7.038 0.52 70.52 ? 280 PHE A HB3 1 +ATOM 4562 H HD1 . PHE A 1 280 ? -57.931 29.345 -8.199 0.52 65.70 ? 280 PHE A HD1 1 +ATOM 4563 H HD2 . PHE A 1 280 ? -57.747 33.348 -7.851 0.52 66.07 ? 280 PHE A HD2 1 +ATOM 4564 H HE1 . PHE A 1 280 ? -55.655 29.281 -8.669 0.52 65.89 ? 280 PHE A HE1 1 +ATOM 4565 H HE2 . PHE A 1 280 ? -55.471 33.278 -8.321 0.52 65.48 ? 280 PHE A HE2 1 +ATOM 4566 H HZ . PHE A 1 280 ? -54.426 31.247 -8.730 0.52 65.62 ? 280 PHE A HZ 1 +ATOM 4567 N N . ILE A 1 281 ? -60.278 29.250 -10.308 0.52 69.04 ? 281 ILE A N 1 +ATOM 4568 C CA . ILE A 1 281 ? -59.901 28.395 -11.476 0.52 68.31 ? 281 ILE A CA 1 +ATOM 4569 C C . ILE A 1 281 ? -61.128 28.231 -12.386 0.52 72.03 ? 281 ILE A C 1 +ATOM 4570 O O . ILE A 1 281 ? -61.017 28.557 -13.589 0.52 74.19 ? 281 ILE A O 1 +ATOM 4571 C CB . ILE A 1 281 ? -59.314 27.048 -10.990 0.52 64.60 ? 281 ILE A CB 1 +ATOM 4572 C CG1 . ILE A 1 281 ? -57.778 27.015 -11.042 0.52 63.50 ? 281 ILE A CG1 1 +ATOM 4573 C CG2 . ILE A 1 281 ? -59.919 25.853 -11.724 0.52 62.58 ? 281 ILE A CG2 1 +ATOM 4574 C CD1 . ILE A 1 281 ? -57.124 27.948 -12.054 0.52 68.59 ? 281 ILE A CD1 1 +ATOM 4575 H H . ILE A 1 281 ? -60.869 28.839 -9.751 0.52 69.06 ? 281 ILE A H 1 +ATOM 4576 H HA . ILE A 1 281 ? -59.222 28.863 -11.981 0.52 68.42 ? 281 ILE A HA 1 +ATOM 4577 H HB . ILE A 1 281 ? -59.566 26.955 -10.037 0.52 64.72 ? 281 ILE A HB 1 +ATOM 4578 H HG12 . ILE A 1 281 ? -57.434 27.238 -10.151 0.52 64.89 ? 281 ILE A HG12 1 +ATOM 4579 H HG13 . ILE A 1 281 ? -57.495 26.094 -11.246 0.52 64.92 ? 281 ILE A HG13 1 +ATOM 4580 H HG21 . ILE A 1 281 ? -60.873 25.802 -11.539 0.52 63.28 ? 281 ILE A HG21 1 +ATOM 4581 H HG22 . ILE A 1 281 ? -59.492 25.033 -11.420 0.52 63.24 ? 281 ILE A HG22 1 +ATOM 4582 H HG23 . ILE A 1 281 ? -59.779 25.950 -12.682 0.52 63.25 ? 281 ILE A HG23 1 +ATOM 4583 H HD11 . ILE A 1 281 ? -57.584 27.882 -12.909 0.52 67.00 ? 281 ILE A HD11 1 +ATOM 4584 H HD12 . ILE A 1 281 ? -56.191 27.696 -12.172 0.52 66.99 ? 281 ILE A HD12 1 +ATOM 4585 H HD13 . ILE A 1 281 ? -57.168 28.866 -11.728 0.52 67.00 ? 281 ILE A HD13 1 +ATOM 4586 N N . MET A 1 282 ? -62.251 27.759 -11.831 0.52 71.49 ? 282 MET A N 1 +ATOM 4587 C CA . MET A 1 282 ? -63.504 27.477 -12.584 0.52 75.22 ? 282 MET A CA 1 +ATOM 4588 C C . MET A 1 282 ? -64.480 28.648 -12.383 0.52 75.96 ? 282 MET A C 1 +ATOM 4589 O O . MET A 1 282 ? -64.319 29.660 -13.097 0.52 79.00 ? 282 MET A O 1 +ATOM 4590 C CB . MET A 1 282 ? -64.124 26.142 -12.146 0.52 76.04 ? 282 MET A CB 1 +ATOM 4591 C CG . MET A 1 282 ? -64.852 25.412 -13.267 0.52 78.41 ? 282 MET A CG 1 +ATOM 4592 S SD . MET A 1 282 ? -65.856 24.003 -12.698 0.52 85.66 ? 282 MET A SD 1 +ATOM 4593 C CE . MET A 1 282 ? -64.604 22.955 -11.955 0.52 86.13 ? 282 MET A CE 1 +ATOM 4594 H H . MET A 1 282 ? -62.315 27.578 -10.941 0.52 72.45 ? 282 MET A H 1 +ATOM 4595 H HA . MET A 1 282 ? -63.279 27.426 -13.541 0.52 74.80 ? 282 MET A HA 1 +ATOM 4596 H HB2 . MET A 1 282 ? -63.410 25.566 -11.807 0.52 76.43 ? 282 MET A HB2 1 +ATOM 4597 H HB3 . MET A 1 282 ? -64.746 26.299 -11.414 0.52 76.41 ? 282 MET A HB3 1 +ATOM 4598 H HG2 . MET A 1 282 ? -65.437 26.046 -13.734 0.52 79.49 ? 282 MET A HG2 1 +ATOM 4599 H HG3 . MET A 1 282 ? -64.191 25.084 -13.914 0.52 79.49 ? 282 MET A HG3 1 +ATOM 4600 H HE1 . MET A 1 282 ? -65.019 22.156 -11.609 0.52 85.99 ? 282 MET A HE1 1 +ATOM 4601 H HE2 . MET A 1 282 ? -63.949 22.715 -12.623 0.52 85.99 ? 282 MET A HE2 1 +ATOM 4602 H HE3 . MET A 1 282 ? -64.171 23.431 -11.236 0.52 85.96 ? 282 MET A HE3 1 +ATOM 4603 N N . GLY A 1 283 ? -65.425 28.543 -11.441 0.52 74.98 ? 283 GLY A N 1 +ATOM 4604 C CA . GLY A 1 283 ? -66.536 29.504 -11.288 0.52 79.17 ? 283 GLY A CA 1 +ATOM 4605 C C . GLY A 1 283 ? -66.102 30.732 -10.509 0.52 82.19 ? 283 GLY A C 1 +ATOM 4606 O O . GLY A 1 283 ? -65.661 30.565 -9.357 0.52 77.57 ? 283 GLY A O 1 +ATOM 4607 H H . GLY A 1 283 ? -65.422 27.887 -10.813 0.52 76.20 ? 283 GLY A H 1 +ATOM 4608 H HA2 . GLY A 1 283 ? -66.854 29.776 -12.186 0.52 78.90 ? 283 GLY A HA2 1 +ATOM 4609 H HA3 . GLY A 1 283 ? -67.285 29.061 -10.816 0.52 78.88 ? 283 GLY A HA3 1 +ATOM 4610 N N . ASP A 1 284 ? -66.210 31.920 -11.116 0.52 85.84 ? 284 ASP A N 1 +ATOM 4611 C CA . ASP A 1 284 ? -65.785 33.215 -10.515 0.52 88.59 ? 284 ASP A CA 1 +ATOM 4612 C C . ASP A 1 284 ? -64.385 33.040 -9.909 0.52 90.41 ? 284 ASP A C 1 +ATOM 4613 O O . ASP A 1 284 ? -63.579 32.258 -10.427 0.52 87.95 ? 284 ASP A O 1 +ATOM 4614 C CB . ASP A 1 284 ? -66.818 33.698 -9.491 0.52 89.02 ? 284 ASP A CB 1 +ATOM 4615 C CG . ASP A 1 284 ? -66.356 34.855 -8.621 0.52 88.75 ? 284 ASP A CG 1 +ATOM 4616 O OD1 . ASP A 1 284 ? -65.914 35.872 -9.186 0.52 87.84 ? 284 ASP A OD1 1 +ATOM 4617 O OD2 . ASP A 1 284 ? -66.443 34.726 -7.383 0.52 90.30 ? 284 ASP A OD2 1 +ATOM 4618 H H . ASP A 1 284 ? -66.559 32.010 -11.953 0.52 85.59 ? 284 ASP A H 1 +ATOM 4619 H HA . ASP A 1 284 ? -65.730 33.885 -11.237 0.52 88.51 ? 284 ASP A HA 1 +ATOM 4620 H HB2 . ASP A 1 284 ? -67.623 33.982 -9.970 0.52 88.89 ? 284 ASP A HB2 1 +ATOM 4621 H HB3 . ASP A 1 284 ? -67.060 32.952 -8.907 0.52 88.86 ? 284 ASP A HB3 1 +HETATM 4622 C C . TRS B 2 . ? -44.193 -1.164 -4.998 1.00 50.92 ? 401 TRS A C 1 +HETATM 4623 C C1 . TRS B 2 . ? -44.949 -0.668 -3.756 1.00 54.43 ? 401 TRS A C1 1 +HETATM 4624 C C2 . TRS B 2 . ? -45.116 -1.289 -6.216 1.00 57.11 ? 401 TRS A C2 1 +HETATM 4625 C C3 . TRS B 2 . ? -43.570 -2.494 -4.710 1.00 29.93 ? 401 TRS A C3 1 +HETATM 4626 N N . TRS B 2 . ? -43.013 -0.253 -5.314 1.00 44.28 ? 401 TRS A N 1 +HETATM 4627 O O1 . TRS B 2 . ? -44.820 0.752 -3.567 1.00 52.20 ? 401 TRS A O1 1 +HETATM 4628 O O2 . TRS B 2 . ? -46.217 -0.388 -6.128 1.00 72.47 ? 401 TRS A O2 1 +HETATM 4629 O O3 . TRS B 2 . ? -42.752 -2.487 -3.483 1.00 32.18 ? 401 TRS A O3 1 +HETATM 4630 H H11 . TRS B 2 . ? -44.597 -1.124 -2.966 1.00 52.77 ? 401 TRS A H11 1 +HETATM 4631 H H12 . TRS B 2 . ? -45.895 -0.899 -3.837 1.00 53.04 ? 401 TRS A H12 1 +HETATM 4632 H H21 . TRS B 2 . ? -45.447 -2.211 -6.286 1.00 58.64 ? 401 TRS A H21 1 +HETATM 4633 H H22 . TRS B 2 . ? -44.603 -1.085 -7.029 1.00 58.71 ? 401 TRS A H22 1 +HETATM 4634 H H31 . TRS B 2 . ? -43.012 -2.760 -5.470 1.00 34.61 ? 401 TRS A H31 1 +HETATM 4635 H H32 . TRS B 2 . ? -44.281 -3.160 -4.614 1.00 34.63 ? 401 TRS A H32 1 +HETATM 4636 H HN1 . TRS B 2 . ? -42.273 -0.730 -5.541 1.00 46.11 ? 401 TRS A HN1 1 +HETATM 4637 H HN2 . TRS B 2 . ? -42.807 0.257 -4.591 1.00 46.20 ? 401 TRS A HN2 1 +HETATM 4638 H HN3 . TRS B 2 . ? -43.209 0.305 -6.004 1.00 46.30 ? 401 TRS A HN3 1 +HETATM 4639 H HO1 . TRS B 2 . ? -45.352 1.150 -2.905 1.00 33.16 ? 401 TRS A HO1 1 +HETATM 4640 H HO2 . TRS B 2 . ? -46.693 -0.119 -6.636 1.00 38.87 ? 401 TRS A HO2 1 +HETATM 4641 H HO3 . TRS B 2 . ? -42.301 -1.769 -3.449 1.00 31.76 ? 401 TRS A HO3 1 +HETATM 4642 C C10 . A1AA6 C 3 . ? -55.030 27.266 -6.517 0.52 55.46 ? 402 A1AA6 A C10 1 +HETATM 4643 C C01 . A1AA6 C 3 . ? -60.383 21.997 -11.495 0.52 42.60 ? 402 A1AA6 A C01 1 +HETATM 4644 C C02 . A1AA6 C 3 . ? -59.873 22.418 -10.110 0.52 45.73 ? 402 A1AA6 A C02 1 +HETATM 4645 C C04 . A1AA6 C 3 . ? -58.098 23.947 -9.307 0.52 53.99 ? 402 A1AA6 A C04 1 +HETATM 4646 C C07 . A1AA6 C 3 . ? -56.131 25.393 -8.410 0.52 53.92 ? 402 A1AA6 A C07 1 +HETATM 4647 C C08 . A1AA6 C 3 . ? -56.909 26.408 -7.795 0.52 55.11 ? 402 A1AA6 A C08 1 +HETATM 4648 C C09 . A1AA6 C 3 . ? -56.371 27.313 -6.874 0.52 58.07 ? 402 A1AA6 A C09 1 +HETATM 4649 C C11 . A1AA6 C 3 . ? -54.230 26.293 -7.095 0.52 51.40 ? 402 A1AA6 A C11 1 +HETATM 4650 C C12 . A1AA6 C 3 . ? -54.723 25.356 -8.029 0.52 47.81 ? 402 A1AA6 A C12 1 +HETATM 4651 N N06 . A1AA6 C 3 . ? -56.707 24.417 -9.404 0.52 47.63 ? 402 A1AA6 A N06 1 +HETATM 4652 O O03 . A1AA6 C 3 . ? -58.488 22.901 -10.243 0.52 45.89 ? 402 A1AA6 A O03 1 +HETATM 4653 O O05 . A1AA6 C 3 . ? -58.956 24.355 -8.517 0.52 53.71 ? 402 A1AA6 A O05 1 +HETATM 4654 CL CL13 . A1AA6 C 3 . ? -52.589 26.293 -6.605 0.52 48.84 ? 402 A1AA6 A CL13 1 +HETATM 4655 H H101 . A1AA6 C 3 . ? -54.608 27.995 -5.780 0.52 54.82 ? 402 A1AA6 A H101 1 +HETATM 4656 H H012 . A1AA6 C 3 . ? -61.385 21.535 -11.448 0.52 43.53 ? 402 A1AA6 A H012 1 +HETATM 4657 H H013 . A1AA6 C 3 . ? -59.743 21.259 -12.014 0.52 43.55 ? 402 A1AA6 A H013 1 +HETATM 4658 H H011 . A1AA6 C 3 . ? -60.501 22.856 -12.174 0.52 43.55 ? 402 A1AA6 A H011 1 +HETATM 4659 H H021 . A1AA6 C 3 . ? -60.035 21.600 -9.385 0.52 45.01 ? 402 A1AA6 A H021 1 +HETATM 4660 H H022 . A1AA6 C 3 . ? -60.532 23.237 -9.744 0.52 45.08 ? 402 A1AA6 A H022 1 +HETATM 4661 H H081 . A1AA6 C 3 . ? -57.967 26.490 -8.047 0.52 55.22 ? 402 A1AA6 A H081 1 +HETATM 4662 H H091 . A1AA6 C 3 . ? -57.023 28.083 -6.425 0.52 56.29 ? 402 A1AA6 A H091 1 +HETATM 4663 H H121 . A1AA6 C 3 . ? -54.028 24.607 -8.447 0.52 50.33 ? 402 A1AA6 A H121 1 +HETATM 4664 H H061 . A1AA6 C 3 . ? -56.101 24.107 -10.128 0.52 50.52 ? 402 A1AA6 A H061 1 +HETATM 4665 O O . HOH D 4 . ? -25.515 7.217 4.590 1.00 46.44 ? 501 HOH A O 1 +HETATM 4666 O O B HOH D 4 . ? -30.783 11.921 15.893 0.50 44.20 ? 502 HOH A O 1 +HETATM 4667 O O . HOH D 4 . ? -43.633 31.932 -9.403 1.00 45.40 ? 503 HOH A O 1 +HETATM 4668 O O . HOH D 4 . ? -49.560 32.068 -6.026 1.00 46.04 ? 504 HOH A O 1 +HETATM 4669 O O . HOH D 4 . ? -23.913 38.901 9.242 1.00 54.12 ? 505 HOH A O 1 +HETATM 4670 O O . HOH D 4 . ? -30.889 26.066 -12.295 1.00 67.98 ? 506 HOH A O 1 +HETATM 4671 O O . HOH D 4 . ? -44.780 1.953 -5.454 1.00 56.31 ? 507 HOH A O 1 +HETATM 4672 O O . HOH D 4 . ? -57.853 4.368 -5.511 1.00 52.37 ? 508 HOH A O 1 +HETATM 4673 O O . HOH D 4 . ? -28.482 4.967 13.388 1.00 44.08 ? 509 HOH A O 1 +HETATM 4674 O O . HOH D 4 . ? -69.032 11.117 -13.463 1.00 70.18 ? 510 HOH A O 1 +HETATM 4675 O O . HOH D 4 . ? -56.975 21.134 15.856 1.00 60.51 ? 511 HOH A O 1 +HETATM 4676 O O . HOH D 4 . ? -43.948 29.165 18.758 1.00 44.36 ? 512 HOH A O 1 +HETATM 4677 O O . HOH D 4 . ? -14.412 17.437 -3.902 1.00 51.38 ? 513 HOH A O 1 +HETATM 4678 O O B HOH D 4 . ? -66.769 6.860 12.772 0.50 64.68 ? 514 HOH A O 1 +HETATM 4679 O O . HOH D 4 . ? -35.737 3.756 4.146 1.00 25.86 ? 515 HOH A O 1 +HETATM 4680 O O . HOH D 4 . ? -43.295 21.893 23.342 1.00 43.09 ? 516 HOH A O 1 +HETATM 4681 O O . HOH D 4 . ? -15.130 27.839 3.384 1.00 40.45 ? 517 HOH A O 1 +HETATM 4682 O O . HOH D 4 . ? -34.074 -3.967 0.382 1.00 80.13 ? 518 HOH A O 1 +HETATM 4683 O O . HOH D 4 . ? -44.051 3.058 13.956 1.00 43.17 ? 519 HOH A O 1 +HETATM 4684 O O . HOH D 4 . ? -53.081 1.716 -6.352 1.00 30.63 ? 520 HOH A O 1 +HETATM 4685 O O . HOH D 4 . ? -65.986 8.136 -0.197 1.00 52.53 ? 521 HOH A O 1 +HETATM 4686 O O . HOH D 4 . ? -36.635 5.644 17.660 1.00 54.27 ? 522 HOH A O 1 +HETATM 4687 O O . HOH D 4 . ? -35.918 9.784 -8.479 1.00 48.23 ? 523 HOH A O 1 +HETATM 4688 O O . HOH D 4 . ? -42.410 30.133 -7.606 1.00 35.69 ? 524 HOH A O 1 +HETATM 4689 O O . HOH D 4 . ? -47.793 3.668 14.352 1.00 46.19 ? 525 HOH A O 1 +HETATM 4690 O O . HOH D 4 . ? -35.067 33.318 6.593 1.00 44.12 ? 526 HOH A O 1 +HETATM 4691 O O . HOH D 4 . ? -30.306 -1.057 -0.303 1.00 46.46 ? 527 HOH A O 1 +HETATM 4692 O O . HOH D 4 . ? -55.131 19.813 13.896 1.00 48.87 ? 528 HOH A O 1 +HETATM 4693 O O . HOH D 4 . ? -55.352 2.822 2.741 1.00 30.52 ? 529 HOH A O 1 +HETATM 4694 O O . HOH D 4 . ? -54.859 21.657 -10.765 1.00 35.38 ? 530 HOH A O 1 +HETATM 4695 O O . HOH D 4 . ? -30.418 36.208 3.887 1.00 46.55 ? 531 HOH A O 1 +HETATM 4696 O O . HOH D 4 . ? -24.075 14.791 8.649 1.00 39.50 ? 532 HOH A O 1 +HETATM 4697 O O . HOH D 4 . ? -32.134 27.582 13.795 1.00 34.12 ? 533 HOH A O 1 +HETATM 4698 O O . HOH D 4 . ? -41.488 -6.587 5.231 1.00 32.03 ? 534 HOH A O 1 +HETATM 4699 O O . HOH D 4 . ? -45.510 1.245 -9.650 1.00 56.11 ? 535 HOH A O 1 +HETATM 4700 O O . HOH D 4 . ? -26.459 5.316 6.273 1.00 40.57 ? 536 HOH A O 1 +HETATM 4701 O O . HOH D 4 . ? -44.354 -3.931 10.978 1.00 37.37 ? 537 HOH A O 1 +HETATM 4702 O O . HOH D 4 . ? -46.403 -0.740 9.912 1.00 33.70 ? 538 HOH A O 1 +HETATM 4703 O O . HOH D 4 . ? -56.101 31.967 7.944 1.00 55.13 ? 539 HOH A O 1 +HETATM 4704 O O . HOH D 4 . ? -46.876 1.974 -7.183 1.00 35.00 ? 540 HOH A O 1 +HETATM 4705 O O . HOH D 4 . ? -42.498 -4.228 12.513 1.00 73.43 ? 541 HOH A O 1 +HETATM 4706 O O . HOH D 4 . ? -46.645 22.962 16.742 1.00 35.66 ? 542 HOH A O 1 +HETATM 4707 O O . HOH D 4 . ? -26.591 12.081 8.589 1.00 27.71 ? 543 HOH A O 1 +HETATM 4708 O O . HOH D 4 . ? -42.207 8.070 -9.032 1.00 42.60 ? 544 HOH A O 1 +HETATM 4709 O O . HOH D 4 . ? -21.875 12.127 -2.050 1.00 50.73 ? 545 HOH A O 1 +HETATM 4710 O O . HOH D 4 . ? -31.683 -1.784 5.659 1.00 37.93 ? 546 HOH A O 1 +HETATM 4711 O O . HOH D 4 . ? -54.752 -1.619 1.264 1.00 37.95 ? 547 HOH A O 1 +HETATM 4712 O O . HOH D 4 . ? -20.618 35.206 8.704 1.00 39.41 ? 548 HOH A O 1 +HETATM 4713 O O . HOH D 4 . ? -44.554 21.870 -15.571 1.00 40.36 ? 549 HOH A O 1 +HETATM 4714 O O . HOH D 4 . ? -42.867 3.988 3.185 1.00 26.94 ? 550 HOH A O 1 +HETATM 4715 O O . HOH D 4 . ? -31.169 33.197 6.430 1.00 37.71 ? 551 HOH A O 1 +HETATM 4716 O O . HOH D 4 . ? -57.995 15.608 -19.678 1.00 42.77 ? 552 HOH A O 1 +HETATM 4717 O O . HOH D 4 . ? -38.558 17.871 -7.413 1.00 25.94 ? 553 HOH A O 1 +HETATM 4718 O O . HOH D 4 . ? -53.704 29.187 4.544 1.00 32.46 ? 554 HOH A O 1 +HETATM 4719 O O . HOH D 4 . ? -25.697 14.161 10.825 1.00 51.59 ? 555 HOH A O 1 +HETATM 4720 O O . HOH D 4 . ? -45.857 4.194 6.474 1.00 24.28 ? 556 HOH A O 1 +HETATM 4721 O O . HOH D 4 . ? -34.372 29.357 -10.090 1.00 57.97 ? 557 HOH A O 1 +HETATM 4722 O O . HOH D 4 . ? -34.510 11.877 8.858 1.00 22.89 ? 558 HOH A O 1 +HETATM 4723 O O . HOH D 4 . ? -59.649 21.185 -17.481 1.00 41.89 ? 559 HOH A O 1 +HETATM 4724 O O . HOH D 4 . ? -42.654 29.016 16.276 1.00 43.67 ? 560 HOH A O 1 +HETATM 4725 O O . HOH D 4 . ? -52.145 3.540 6.197 1.00 29.50 ? 561 HOH A O 1 +HETATM 4726 O O . HOH D 4 . ? -47.459 28.714 21.099 1.00 37.25 ? 562 HOH A O 1 +HETATM 4727 O O . HOH D 4 . ? -34.289 9.027 9.022 1.00 24.30 ? 563 HOH A O 1 +HETATM 4728 O O . HOH D 4 . ? -39.618 0.186 7.327 1.00 28.65 ? 564 HOH A O 1 +HETATM 4729 O O . HOH D 4 . ? -59.374 4.734 -2.114 1.00 37.58 ? 565 HOH A O 1 +HETATM 4730 O O . HOH D 4 . ? -37.430 27.053 -11.509 1.00 39.64 ? 566 HOH A O 1 +HETATM 4731 O O . HOH D 4 . ? -44.218 20.042 21.512 1.00 51.75 ? 567 HOH A O 1 +HETATM 4732 O O . HOH D 4 . ? -24.318 7.746 8.062 1.00 63.99 ? 568 HOH A O 1 +HETATM 4733 O O . HOH D 4 . ? -27.063 36.298 -2.246 1.00 26.96 ? 569 HOH A O 1 +HETATM 4734 O O . HOH D 4 . ? -24.816 9.168 -3.285 1.00 51.45 ? 570 HOH A O 1 +HETATM 4735 O O . HOH D 4 . ? -52.398 10.430 11.940 1.00 36.67 ? 571 HOH A O 1 +HETATM 4736 O O . HOH D 4 . ? -29.940 1.034 -1.728 1.00 44.97 ? 572 HOH A O 1 +HETATM 4737 O O . HOH D 4 . ? -35.857 13.269 6.915 1.00 22.25 ? 573 HOH A O 1 +HETATM 4738 O O . HOH D 4 . ? -33.248 4.435 -4.092 1.00 47.22 ? 574 HOH A O 1 +HETATM 4739 O O . HOH D 4 . ? -51.270 30.045 7.977 1.00 48.22 ? 575 HOH A O 1 +HETATM 4740 O O . HOH D 4 . ? -38.122 -5.301 12.799 1.00 40.13 ? 576 HOH A O 1 +HETATM 4741 O O . HOH D 4 . ? -38.692 0.405 -1.153 1.00 49.01 ? 577 HOH A O 1 +HETATM 4742 O O . HOH D 4 . ? -58.129 11.059 -15.425 1.00 53.66 ? 578 HOH A O 1 +HETATM 4743 O O . HOH D 4 . ? -19.372 27.663 7.341 1.00 43.55 ? 579 HOH A O 1 +HETATM 4744 O O . HOH D 4 . ? -51.684 5.540 -6.935 1.00 30.33 ? 580 HOH A O 1 +HETATM 4745 O O . HOH D 4 . ? -44.649 21.039 13.922 1.00 48.66 ? 581 HOH A O 1 +HETATM 4746 O O . HOH D 4 . ? -45.366 26.920 9.182 1.00 28.74 ? 582 HOH A O 1 +HETATM 4747 O O . HOH D 4 . ? -50.909 23.328 14.524 1.00 37.86 ? 583 HOH A O 1 +HETATM 4748 O O . HOH D 4 . ? -36.148 17.686 17.941 1.00 49.46 ? 584 HOH A O 1 +HETATM 4749 O O . HOH D 4 . ? -37.689 33.332 6.676 1.00 30.80 ? 585 HOH A O 1 +HETATM 4750 O O . HOH D 4 . ? -55.555 31.627 10.810 1.00 56.51 ? 586 HOH A O 1 +HETATM 4751 O O . HOH D 4 . ? -37.724 -2.488 2.370 1.00 34.89 ? 587 HOH A O 1 +HETATM 4752 O O . HOH D 4 . ? -62.819 11.720 -17.276 1.00 43.89 ? 588 HOH A O 1 +HETATM 4753 O O . HOH D 4 . ? -23.829 29.333 2.564 1.00 26.94 ? 589 HOH A O 1 +HETATM 4754 O O . HOH D 4 . ? -30.454 -3.723 14.478 1.00 43.92 ? 590 HOH A O 1 +HETATM 4755 O O . HOH D 4 . ? -22.380 24.009 -2.321 1.00 29.61 ? 591 HOH A O 1 +HETATM 4756 O O . HOH D 4 . ? -41.228 15.766 -9.845 1.00 28.63 ? 592 HOH A O 1 +HETATM 4757 O O . HOH D 4 . ? -25.413 23.808 -10.367 1.00 46.20 ? 593 HOH A O 1 +HETATM 4758 O O . HOH D 4 . ? -31.955 7.653 -2.054 1.00 29.14 ? 594 HOH A O 1 +HETATM 4759 O O . HOH D 4 . ? -39.394 13.252 19.065 1.00 48.17 ? 595 HOH A O 1 +HETATM 4760 O O . HOH D 4 . ? -35.836 1.423 15.324 1.00 42.72 ? 596 HOH A O 1 +HETATM 4761 O O . HOH D 4 . ? -43.929 19.716 -17.109 1.00 44.57 ? 597 HOH A O 1 +HETATM 4762 O O . HOH D 4 . ? -24.702 29.694 7.541 1.00 40.65 ? 598 HOH A O 1 +HETATM 4763 O O . HOH D 4 . ? -41.611 34.008 5.492 1.00 31.48 ? 599 HOH A O 1 +HETATM 4764 O O . HOH D 4 . ? -61.906 11.459 15.306 1.00 58.44 ? 600 HOH A O 1 +HETATM 4765 O O . HOH D 4 . ? -31.067 16.475 -6.701 1.00 30.47 ? 601 HOH A O 1 +HETATM 4766 O O . HOH D 4 . ? -19.654 30.211 1.298 1.00 31.45 ? 602 HOH A O 1 +HETATM 4767 O O . HOH D 4 . ? -28.401 11.735 -8.838 1.00 45.71 ? 603 HOH A O 1 +HETATM 4768 O O . HOH D 4 . ? -34.479 17.705 15.941 1.00 37.19 ? 604 HOH A O 1 +HETATM 4769 O O . HOH D 4 . ? -51.256 28.598 17.862 1.00 47.26 ? 605 HOH A O 1 +HETATM 4770 O O . HOH D 4 . ? -62.758 19.229 -15.765 1.00 45.08 ? 606 HOH A O 1 +HETATM 4771 O O . HOH D 4 . ? -46.366 16.247 -12.347 1.00 43.85 ? 607 HOH A O 1 +HETATM 4772 O O . HOH D 4 . ? -56.574 12.988 16.011 1.00 50.22 ? 608 HOH A O 1 +HETATM 4773 O O . HOH D 4 . ? -44.123 21.917 -10.912 1.00 27.76 ? 609 HOH A O 1 +HETATM 4774 O O . HOH D 4 . ? -67.338 15.727 14.974 1.00 73.27 ? 610 HOH A O 1 +HETATM 4775 O O . HOH D 4 . ? -42.834 15.951 -7.529 1.00 25.77 ? 611 HOH A O 1 +HETATM 4776 O O . HOH D 4 . ? -35.967 38.830 1.341 1.00 45.95 ? 612 HOH A O 1 +HETATM 4777 O O . HOH D 4 . ? -40.738 9.338 13.080 1.00 30.85 ? 613 HOH A O 1 +HETATM 4778 O O . HOH D 4 . ? -52.837 5.086 8.212 1.00 29.16 ? 614 HOH A O 1 +HETATM 4779 O O . HOH D 4 . ? -37.417 30.995 8.081 1.00 37.76 ? 615 HOH A O 1 +HETATM 4780 O O . HOH D 4 . ? -46.815 15.307 10.837 1.00 24.60 ? 616 HOH A O 1 +HETATM 4781 O O . HOH D 4 . ? -29.125 8.317 -8.460 1.00 54.76 ? 617 HOH A O 1 +HETATM 4782 O O . HOH D 4 . ? -26.118 2.037 10.980 1.00 52.65 ? 618 HOH A O 1 +HETATM 4783 O O . HOH D 4 . ? -65.008 12.102 -15.234 1.00 38.56 ? 619 HOH A O 1 +HETATM 4784 O O . HOH D 4 . ? -52.668 21.140 12.460 1.00 45.62 ? 620 HOH A O 1 +HETATM 4785 O O . HOH D 4 . ? -25.701 9.175 11.702 1.00 41.22 ? 621 HOH A O 1 +HETATM 4786 O O . HOH D 4 . ? -31.752 8.164 8.155 1.00 26.52 ? 622 HOH A O 1 +HETATM 4787 O O . HOH D 4 . ? -40.434 5.013 13.978 1.00 29.64 ? 623 HOH A O 1 +HETATM 4788 O O . HOH D 4 . ? -29.001 22.423 -11.330 1.00 42.80 ? 624 HOH A O 1 +HETATM 4789 O O . HOH D 4 . ? -32.926 22.073 15.992 1.00 46.69 ? 625 HOH A O 1 +HETATM 4790 O O . HOH D 4 . ? -34.803 -4.067 2.810 1.00 46.98 ? 626 HOH A O 1 +HETATM 4791 O O . HOH D 4 . ? -31.415 -0.676 8.004 1.00 37.26 ? 627 HOH A O 1 +HETATM 4792 O O . HOH D 4 . ? -30.898 36.967 -0.882 1.00 37.73 ? 628 HOH A O 1 +HETATM 4793 O O . HOH D 4 . ? -32.934 5.404 -6.946 1.00 60.15 ? 629 HOH A O 1 +HETATM 4794 O O . HOH D 4 . ? -33.806 17.048 -11.575 1.00 47.69 ? 630 HOH A O 1 +HETATM 4795 O O . HOH D 4 . ? -44.693 -2.844 3.528 1.00 26.67 ? 631 HOH A O 1 +HETATM 4796 O O . HOH D 4 . ? -26.155 6.729 -6.409 1.00 56.82 ? 632 HOH A O 1 +HETATM 4797 O O . HOH D 4 . ? -43.845 3.634 -3.548 1.00 29.00 ? 633 HOH A O 1 +HETATM 4798 O O . HOH D 4 . ? -26.327 17.940 13.006 1.00 53.76 ? 634 HOH A O 1 +HETATM 4799 O O . HOH D 4 . ? -24.329 11.553 -9.009 1.00 53.63 ? 635 HOH A O 1 +HETATM 4800 O O . HOH D 4 . ? -61.971 10.247 -6.824 1.00 39.03 ? 636 HOH A O 1 +HETATM 4801 O O . HOH D 4 . ? -60.063 26.225 8.927 1.00 52.47 ? 637 HOH A O 1 +HETATM 4802 O O A HOH D 4 . ? -47.951 18.326 10.879 0.30 24.72 ? 638 HOH A O 1 +HETATM 4803 O O B HOH D 4 . ? -49.332 17.642 12.123 0.20 29.65 ? 638 HOH A O 1 +HETATM 4804 O O . HOH D 4 . ? -34.718 28.677 10.920 1.00 32.48 ? 639 HOH A O 1 +HETATM 4805 O O . HOH D 4 . ? -27.915 38.675 1.575 1.00 42.88 ? 640 HOH A O 1 +HETATM 4806 O O . HOH D 4 . ? -54.689 32.472 4.507 1.00 49.18 ? 641 HOH A O 1 +HETATM 4807 O O . HOH D 4 . ? -45.379 39.296 1.273 1.00 52.90 ? 642 HOH A O 1 +HETATM 4808 O O . HOH D 4 . ? -53.482 21.643 17.658 1.00 52.15 ? 643 HOH A O 1 +HETATM 4809 O O . HOH D 4 . ? -45.584 16.870 12.945 1.00 39.59 ? 644 HOH A O 1 +HETATM 4810 O O . HOH D 4 . ? -44.513 14.290 -10.026 1.00 38.94 ? 645 HOH A O 1 +HETATM 4811 O O . HOH D 4 . ? -37.587 27.956 11.205 1.00 28.60 ? 646 HOH A O 1 +HETATM 4812 O O . HOH D 4 . ? -20.112 9.700 -2.079 1.00 59.02 ? 647 HOH A O 1 +HETATM 4813 O O . HOH D 4 . ? -28.522 36.023 5.762 1.00 54.46 ? 648 HOH A O 1 +HETATM 4814 O O . HOH D 4 . ? -34.432 9.866 17.765 1.00 49.39 ? 649 HOH A O 1 +HETATM 4815 O O . HOH D 4 . ? -49.921 20.628 12.804 1.00 42.56 ? 650 HOH A O 1 +HETATM 4816 O O . HOH D 4 . ? -15.563 24.557 1.460 1.00 62.03 ? 651 HOH A O 1 +HETATM 4817 O O . HOH D 4 . ? -20.414 16.730 8.929 1.00 47.76 ? 652 HOH A O 1 +HETATM 4818 O O . HOH D 4 . ? -39.359 3.581 -2.962 1.00 54.62 ? 653 HOH A O 1 +HETATM 4819 O O . HOH D 4 . ? -64.597 9.959 -12.987 1.00 73.94 ? 654 HOH A O 1 +HETATM 4820 O O . HOH D 4 . ? -30.132 22.284 14.856 1.00 41.47 ? 655 HOH A O 1 +HETATM 4821 O O . HOH D 4 . ? -34.601 32.905 -3.670 1.00 52.79 ? 656 HOH A O 1 +HETATM 4822 O O . HOH D 4 . ? -37.842 28.582 14.555 1.00 31.66 ? 657 HOH A O 1 +HETATM 4823 O O . HOH D 4 . ? -20.385 22.266 8.200 1.00 48.99 ? 658 HOH A O 1 +HETATM 4824 O O . HOH D 4 . ? -64.958 14.750 -2.236 1.00 43.01 ? 659 HOH A O 1 +HETATM 4825 O O . HOH D 4 . ? -32.569 30.747 7.025 1.00 44.62 ? 660 HOH A O 1 +HETATM 4826 O O . HOH D 4 . ? -35.855 3.790 -2.990 1.00 31.19 ? 661 HOH A O 1 +HETATM 4827 O O . HOH D 4 . ? -59.507 18.013 15.267 1.00 48.80 ? 662 HOH A O 1 +HETATM 4828 O O . HOH D 4 . ? -54.283 8.201 11.626 1.00 39.20 ? 663 HOH A O 1 +HETATM 4829 O O . HOH D 4 . ? -38.226 7.411 18.130 1.00 54.36 ? 664 HOH A O 1 +HETATM 4830 O O . HOH D 4 . ? -59.170 14.647 15.626 1.00 41.41 ? 665 HOH A O 1 +HETATM 4831 O O . HOH D 4 . ? -53.987 -3.916 5.130 1.00 66.86 ? 666 HOH A O 1 +HETATM 4832 O O . HOH D 4 . ? -39.605 16.013 17.825 1.00 53.41 ? 667 HOH A O 1 +HETATM 4833 O O A HOH D 4 . ? -29.005 -1.559 4.946 0.30 31.65 ? 668 HOH A O 1 +HETATM 4834 O O B HOH D 4 . ? -28.052 -2.217 3.749 0.20 37.92 ? 668 HOH A O 1 +HETATM 4835 O O . HOH D 4 . ? -23.343 26.747 8.294 1.00 55.55 ? 669 HOH A O 1 +HETATM 4836 O O . HOH D 4 . ? -33.858 38.065 -2.996 1.00 59.56 ? 670 HOH A O 1 +HETATM 4837 O O . HOH D 4 . ? -48.712 3.782 -7.973 1.00 35.44 ? 671 HOH A O 1 +HETATM 4838 O O . HOH D 4 . ? -47.211 35.884 -3.031 1.00 54.77 ? 672 HOH A O 1 +HETATM 4839 O O . HOH D 4 . ? -60.878 23.677 9.280 1.00 47.66 ? 673 HOH A O 1 +HETATM 4840 O O . HOH D 4 . ? -17.550 9.706 4.290 1.00 64.74 ? 674 HOH A O 1 +HETATM 4841 O O . HOH D 4 . ? -22.855 20.538 8.834 1.00 60.58 ? 675 HOH A O 1 +HETATM 4842 O O . HOH D 4 . ? -45.160 10.401 -11.397 1.00 54.58 ? 676 HOH A O 1 +HETATM 4843 O O . HOH D 4 . ? -21.999 20.262 -12.357 1.00 49.53 ? 677 HOH A O 1 +HETATM 4844 O O . HOH D 4 . ? -65.341 24.964 -8.663 1.00 67.33 ? 678 HOH A O 1 +HETATM 4845 O O . HOH D 4 . ? -58.220 35.177 3.033 1.00 80.30 ? 679 HOH A O 1 +HETATM 4846 O O . HOH D 4 . ? -45.500 19.470 12.015 1.00 32.98 ? 680 HOH A O 1 +HETATM 4847 O O . HOH D 4 . ? -54.097 9.464 -8.602 1.00 29.15 ? 681 HOH A O 1 +HETATM 4848 O O . HOH D 4 . ? -57.259 18.203 -19.035 1.00 45.59 ? 682 HOH A O 1 +HETATM 4849 O O . HOH D 4 . ? -61.311 8.580 -13.999 1.00 61.28 ? 683 HOH A O 1 +HETATM 4850 O O . HOH D 4 . ? -67.029 19.910 -8.850 1.00 56.29 ? 684 HOH A O 1 +HETATM 4851 O O . HOH D 4 . ? -47.150 8.605 -10.928 1.00 47.31 ? 685 HOH A O 1 +HETATM 4852 O O . HOH D 4 . ? -48.206 33.030 -8.394 1.00 53.63 ? 686 HOH A O 1 +HETATM 4853 O O . HOH D 4 . ? -27.087 27.804 10.429 1.00 62.68 ? 687 HOH A O 1 +HETATM 4854 O O . HOH D 4 . ? -32.305 -2.929 -1.850 1.00 66.96 ? 688 HOH A O 1 +HETATM 4855 O O . HOH D 4 . ? -58.127 25.437 14.256 1.00 45.81 ? 689 HOH A O 1 +HETATM 4856 O O . HOH D 4 . ? -13.900 13.493 -2.011 1.00 62.74 ? 690 HOH A O 1 +HETATM 4857 O O . HOH D 4 . ? -50.730 21.374 16.344 1.00 65.56 ? 691 HOH A O 1 +HETATM 4858 O O A HOH D 4 . ? -54.110 6.608 -8.609 0.33 32.27 ? 692 HOH A O 1 +HETATM 4859 O O B HOH D 4 . ? -56.028 5.935 -8.248 0.17 25.41 ? 692 HOH A O 1 +HETATM 4860 O O . HOH D 4 . ? -20.551 13.547 9.781 1.00 54.92 ? 693 HOH A O 1 +HETATM 4861 O O A HOH D 4 . ? -64.403 27.997 7.815 0.19 45.18 ? 694 HOH A O 1 +HETATM 4862 O O B HOH D 4 . ? -62.313 27.857 8.711 0.31 35.34 ? 694 HOH A O 1 +HETATM 4863 O O . HOH D 4 . ? -29.249 3.843 17.104 1.00 44.23 ? 695 HOH A O 1 +HETATM 4864 O O . HOH D 4 . ? -58.623 3.191 14.841 1.00 69.57 ? 696 HOH A O 1 +HETATM 4865 O O . HOH D 4 . ? -48.633 -5.515 8.623 1.00 45.83 ? 697 HOH A O 1 +HETATM 4866 O O . HOH D 4 . ? -69.923 11.970 -9.818 1.00 66.93 ? 698 HOH A O 1 +HETATM 4867 O O . HOH D 4 . ? -21.840 2.812 0.226 1.00 73.52 ? 699 HOH A O 1 +HETATM 4868 O O . HOH D 4 . ? -56.759 -0.388 -6.189 1.00 60.56 ? 700 HOH A O 1 +HETATM 4869 O O . HOH D 4 . ? -23.312 7.629 5.662 1.00 53.56 ? 701 HOH A O 1 +HETATM 4870 O O . HOH D 4 . ? -36.663 -5.445 15.256 1.00 48.80 ? 702 HOH A O 1 +HETATM 4871 O O . HOH D 4 . ? -16.378 30.790 7.677 1.00 53.08 ? 703 HOH A O 1 +HETATM 4872 O O . HOH D 4 . ? -41.570 2.484 -3.847 1.00 42.60 ? 704 HOH A O 1 +HETATM 4873 O O . HOH D 4 . ? -63.833 19.347 13.533 1.00 76.75 ? 705 HOH A O 1 +HETATM 4874 O O . HOH D 4 . ? -46.600 15.785 14.800 1.00 59.67 ? 706 HOH A O 1 +HETATM 4875 O O . HOH D 4 . ? -67.676 11.534 -5.574 1.00 75.06 ? 707 HOH A O 1 +HETATM 4876 O O . HOH D 4 . ? -50.818 2.118 -8.227 1.00 37.23 ? 708 HOH A O 1 +HETATM 4877 O O . HOH D 4 . ? -59.684 8.433 -6.758 1.00 41.17 ? 709 HOH A O 1 +HETATM 4878 O O . HOH D 4 . ? -28.499 26.843 -11.437 1.00 75.50 ? 710 HOH A O 1 +HETATM 4879 O O . HOH D 4 . ? -41.092 -4.554 0.777 1.00 31.48 ? 711 HOH A O 1 +HETATM 4880 O O . HOH D 4 . ? -34.895 30.676 9.266 1.00 41.68 ? 712 HOH A O 1 +HETATM 4881 O O . HOH D 4 . ? -27.983 -1.666 17.348 1.00 59.94 ? 713 HOH A O 1 +HETATM 4882 O O . HOH D 4 . ? -22.958 8.822 0.673 1.00 49.46 ? 714 HOH A O 1 +HETATM 4883 O O . HOH D 4 . ? -31.940 1.712 -4.336 1.00 59.72 ? 715 HOH A O 1 +HETATM 4884 O O . HOH D 4 . ? -38.982 25.021 -14.750 1.00 51.04 ? 716 HOH A O 1 +HETATM 4885 O O . HOH D 4 . ? -38.538 -6.540 5.287 1.00 63.80 ? 717 HOH A O 1 +HETATM 4886 O O . HOH D 4 . ? -42.107 13.243 -10.092 1.00 44.22 ? 718 HOH A O 1 +HETATM 4887 O O . HOH D 4 . ? -41.693 31.825 -5.678 1.00 47.94 ? 719 HOH A O 1 +HETATM 4888 O O . HOH D 4 . ? -51.191 35.186 0.579 1.00 65.05 ? 720 HOH A O 1 +HETATM 4889 O O . HOH D 4 . ? -32.836 -4.154 5.054 1.00 49.01 ? 721 HOH A O 1 +HETATM 4890 O O . HOH D 4 . ? -17.826 24.043 7.451 1.00 70.79 ? 722 HOH A O 1 +HETATM 4891 O O . HOH D 4 . ? -26.832 9.414 -7.724 1.00 49.42 ? 723 HOH A O 1 +HETATM 4892 O O . HOH D 4 . ? -27.172 33.045 10.917 1.00 63.99 ? 724 HOH A O 1 +HETATM 4893 O O . HOH D 4 . ? -67.437 11.527 -16.789 1.00 60.86 ? 725 HOH A O 1 +HETATM 4894 O O . HOH D 4 . ? -24.657 31.250 9.699 1.00 52.71 ? 726 HOH A O 1 +HETATM 4895 O O . HOH D 4 . ? -37.867 4.941 -4.543 1.00 41.87 ? 727 HOH A O 1 +HETATM 4896 O O . HOH D 4 . ? -29.025 37.989 -2.588 1.00 31.66 ? 728 HOH A O 1 +HETATM 4897 O O . HOH D 4 . ? -37.824 -5.030 3.742 1.00 58.81 ? 729 HOH A O 1 +HETATM 4898 O O . HOH D 4 . ? -39.148 30.336 10.355 1.00 48.41 ? 730 HOH A O 1 +HETATM 4899 O O . HOH D 4 . ? -37.977 29.144 -10.384 1.00 53.77 ? 731 HOH A O 1 +HETATM 4900 O O . HOH D 4 . ? -54.190 36.675 2.406 1.00 89.03 ? 732 HOH A O 1 +HETATM 4901 O O . HOH D 4 . ? -52.311 19.425 15.201 1.00 64.62 ? 733 HOH A O 1 +HETATM 4902 O O . HOH D 4 . ? -48.084 4.288 -10.472 1.00 42.65 ? 734 HOH A O 1 +HETATM 4903 O O . HOH D 4 . ? -24.895 11.668 -2.609 1.00 51.19 ? 735 HOH A O 1 +HETATM 4904 O O . HOH D 4 . ? -40.414 -5.763 13.340 1.00 55.04 ? 736 HOH A O 1 +HETATM 4905 O O . HOH D 4 . ? -27.921 19.470 13.398 1.00 48.29 ? 737 HOH A O 1 +HETATM 4906 O O . HOH D 4 . ? -53.420 15.147 -18.967 1.00 56.46 ? 738 HOH A O 1 +HETATM 4907 O O . HOH D 4 . ? -39.228 7.911 -8.057 1.00 44.93 ? 739 HOH A O 1 +HETATM 4908 O O . HOH D 4 . ? -39.560 28.864 -15.101 1.00 48.50 ? 740 HOH A O 1 +HETATM 4909 O O . HOH D 4 . ? -28.043 23.992 14.933 1.00 53.31 ? 741 HOH A O 1 +HETATM 4910 O O . HOH D 4 . ? -61.684 3.858 -1.099 1.00 52.72 ? 742 HOH A O 1 +HETATM 4911 O O . HOH D 4 . ? -56.220 31.831 -4.415 1.00 76.27 ? 743 HOH A O 1 +HETATM 4912 O O . HOH D 4 . ? -54.394 29.014 -12.171 1.00 83.30 ? 744 HOH A O 1 +HETATM 4913 O O . HOH D 4 . ? -67.249 27.174 3.672 1.00 77.39 ? 745 HOH A O 1 +HETATM 4914 O O . HOH D 4 . ? -51.909 31.664 -9.453 1.00 65.90 ? 746 HOH A O 1 +# diff --git a/tests/structure/data/7gsa.mmtf b/tests/structure/data/7gsa.mmtf new file mode 100644 index 000000000..e0c18fe6f Binary files /dev/null and b/tests/structure/data/7gsa.mmtf differ diff --git a/tests/structure/data/README.rst b/tests/structure/data/README.rst index 2e7599ea4..74ac9ae19 100644 --- a/tests/structure/data/README.rst +++ b/tests/structure/data/README.rst @@ -13,11 +13,11 @@ Test structures 3O5R: Structure contains altlocs 5H73: Structure contains residue with "'" in atom name 5UGO: Structure contains nucleotide -1QXB: Structure contains complementary DNA-sequence +1QXB: Structure contains complementary DNA-sequence (only used in `base_pairs`) 5UGO: Structure contains deoxynucleotide 4GXY: Structure contains ribonucleotide 2D0F: Structure contains oligosaccharides 5EIL: Structure contains a non-canonical amino acid on each chain 4P5J: Structure contains a non-canonical nucleotide -1CCR: Multi-model structure with the first model ID not beeing 1 -7FGZ: Contains 5-character residue name '7ZTVU' +1CRR: Multi-model structure with the first model ID not being 1 +7GSA: Contains 5-character residue name 'A1AA6' diff --git a/tests/structure/data/base_pairs/1bna.mmtf b/tests/structure/data/base_pairs/1bna.mmtf deleted file mode 100644 index 26892d952..000000000 Binary files a/tests/structure/data/base_pairs/1bna.mmtf and /dev/null differ diff --git a/tests/structure/test_basepairs.py b/tests/structure/test_basepairs.py index 8c02d0cde..d0b554f27 100644 --- a/tests/structure/test_basepairs.py +++ b/tests/structure/test_basepairs.py @@ -137,13 +137,13 @@ def test_base_pairs_incomplete_structure(nuc_sample_array): Remove atoms belonging to the pyrimidine / purine ring of each base and the ``O2`` atom contained in pyrimidine bases. - Test that no base pairs are detected as all bases have less than 3 - common atoms with their implemented reference base. + Test that no base pairs are detected as all bases have less than 3 + common atoms with their implemented reference base. """ - + nuc_sample_array = nuc_sample_array[ ~ np.isin( - nuc_sample_array.atom_name, + nuc_sample_array.atom_name, ['N1', 'C2', 'N3', 'C4', 'C5', 'C6', 'N7', 'C8', 'N9', 'O2'] ) ] @@ -324,7 +324,7 @@ def test_base_stacking(): """ # Load the test structure (1BNA) - a DNA-double-helix helix = strucio.load_structure( - join(data_dir("structure"), "base_pairs", "1bna.mmtf") + join(data_dir("structure"), "base_pairs", "1bna.cif") ) residue_starts = struc.get_residue_starts(helix) diff --git a/tests/structure/test_bonds.py b/tests/structure/test_bonds.py index c558d2033..86765f469 100644 --- a/tests/structure/test_bonds.py +++ b/tests/structure/test_bonds.py @@ -96,7 +96,7 @@ def test_invalid_creation(): [3,4] ]) ) - + # Test invalid BondType with pytest.raises(ValueError): struc.BondList( @@ -214,7 +214,7 @@ def test_indexing(bond_list): sub_list = bond_list[2:] assert sub_list.as_array().tolist() == [[1, 2, 0], [2, 4, 0]] - + sub_list = bond_list[[0,3,4]] assert sub_list.as_array().tolist() == [[1, 2, 0], [0, 2, 0]] @@ -233,7 +233,7 @@ def test_get_all_bonds(): """ ATOM_COUNT = 100 BOND_COUNT = 500 - + bond_list = generate_random_bond_list(ATOM_COUNT, BOND_COUNT) bonds, bond_types = bond_list.get_all_bonds() @@ -265,7 +265,7 @@ def test_adjacency_matrix(): """ ATOM_COUNT = 100 BOND_COUNT = 500 - + bond_list = generate_random_bond_list(ATOM_COUNT, BOND_COUNT) test_matrix = bond_list.adjacency_matrix() @@ -274,7 +274,7 @@ def test_adjacency_matrix(): for i in range(ATOM_COUNT): for j, _ in zip(*bond_list.get_bonds(i)): ref_matrix[i, j] = True - + assert test_matrix.tolist() == ref_matrix.tolist() @@ -285,7 +285,7 @@ def test_bond_type_matrix(): """ ATOM_COUNT = 100 BOND_COUNT = 500 - + bond_list = generate_random_bond_list(ATOM_COUNT, BOND_COUNT) test_matrix = bond_list.bond_type_matrix() @@ -294,7 +294,7 @@ def test_bond_type_matrix(): for i in range(ATOM_COUNT): for j, bond_type in zip(*bond_list.get_bonds(i)): ref_matrix[i, j] = bond_type - + assert test_matrix.tolist() == ref_matrix.tolist() @@ -316,7 +316,7 @@ def test_sorted_array_indexing(): )) test_bonds = bonds[index_array] - # Create a boolean mask that indexes the same elements as the array + # Create a boolean mask that indexes the same elements as the array mask = np.zeros(ATOM_COUNT, dtype=bool) mask[index_array] = True ref_bonds = bonds[mask] @@ -340,7 +340,7 @@ def test_unsorted_array_indexing(): # For simplicity use a reference integer array # instead of an atom array integers = np.arange(ATOM_COUNT) - + # Create random bonds between the reference integers bonds = np.random.randint(ATOM_COUNT, size=(BOND_COUNT, 2)) # Remove bonds of elements to itself @@ -380,7 +380,7 @@ def test_unsorted_array_indexing(): assert test_bonds.as_array().tolist() != ref_bonds.as_array().tolist() # But the actual bonded 'atom' pairs, should still be the same assert test_integer_pairs == ref_integer_pairs - # Additionally, check whether in each bond the lower atom index + # Additionally, check whether in each bond the lower atom index # comes first for i, j, _ in test_bonds.as_array(): assert i < j @@ -393,22 +393,22 @@ def test_atom_array_consistency(): The boolean mask is constructed in a way that all bonded atoms are masked. """ - array = strucio.load_structure(join(data_dir("structure"), "1l2y.mmtf"))[0] + array = strucio.load_structure(join(data_dir("structure"), "1l2y.bcif"))[0] ca = array[array.atom_name == "CA"] # Just for testing, does not reflect real bonds - bond_list = struc.BondList(ca.array_length(), + bond_list = struc.BondList(ca.array_length(), np.array([(0,1),(2,8),(5,15),(1,5),(0,9),(3,18),(2,9)]) ) ca.bonds = bond_list - + ref_ids = ca.res_id[bond_list.as_array()[:,:2].flatten()] - + # Some random boolean mask as index, # but all bonded atoms are included mask = np.array([1,1,1,1,0,1,0,0,1,1,0,1,1,0,0,1,1,0,1,1], dtype=bool) masked_ca = ca[mask] test_ids = masked_ca.res_id[masked_ca.bonds.as_array()[:,:2].flatten()] - + # The bonds, should always point to the same atoms (same res_id), # irrespective of indexing assert test_ids.tolist() == ref_ids.tolist() @@ -426,7 +426,7 @@ def test_connect_via_residue_names(single_model): atoms = mmtf.get_structure(file, include_bonds=True, model=1) else: atoms = mmtf.get_structure(file, include_bonds=True) - + ref_bonds = atoms.bonds test_bonds = struc.connect_via_residue_names(atoms) @@ -452,7 +452,7 @@ def test_connect_via_distances(periodic): # Add large dummy box to test parameter # No actual bonds over the periodic boundary are expected atoms.box = np.identity(3) * 100 - + ref_bonds = atoms.bonds # Convert all bonds to BondType.ANY ref_bonds = struc.BondList( @@ -505,7 +505,7 @@ def test_find_rotatable_bonds(res_name, expected_bonds): known examples. """ molecule = info.residue(res_name) - + ref_bond_set = { tuple(sorted((name_i, name_j))) for name_i, name_j in expected_bonds } @@ -516,7 +516,7 @@ def test_find_rotatable_bonds(res_name, expected_bonds): test_bond_set.add( tuple(sorted((molecule.atom_name[i], molecule.atom_name[j]))) ) - + # Compare with reference bonded atom names assert test_bond_set == ref_bond_set # All rotatable bonds must be single bonds diff --git a/tests/structure/test_box.py b/tests/structure/test_box.py index c6c78ba51..50c53ae9e 100644 --- a/tests/structure/test_box.py +++ b/tests/structure/test_box.py @@ -8,7 +8,7 @@ import numpy as np import pytest import biotite.structure as struc -import biotite.structure.io.mmtf as mmtf +import biotite.structure.io.pdbx as pdbx from biotite.structure.io import load_structure from ..util import data_dir, cannot_import @@ -118,9 +118,9 @@ def test_conversion_to_fraction(len_a, len_b, len_c, @pytest.mark.parametrize("multi_model", [False, True]) def test_repeat_box(multi_model): model = None if multi_model else 1 - array = mmtf.get_structure( - mmtf.MMTFFile.read(join(data_dir("structure"), "3o5r.mmtf")), - model=model, include_bonds=True + array = pdbx.get_structure( + pdbx.BinaryCIFFile.read(join(data_dir("structure"), "3o5r.bcif")), + model=model ) repeat_array, _ = struc.repeat_box(array) assert repeat_array.array_length() == array.array_length() * 27 @@ -176,11 +176,11 @@ def get_distance_matrices(array): matrix = np.stack([m[0] for m in matrices]) matrix_pbc = np.stack([m[1] for m in matrices]) return matrix, matrix_pbc - + stack = load_structure( join(data_dir("structure"), "1l2y.mmtf"), include_bonds=True ) - + # Only consider a single molecule # -> remove all other atoms (in this case some unbound hydrogen) mol_masks = struc.get_molecule_masks(stack) @@ -238,10 +238,10 @@ def test_remove_pbc_selection(multi_model): This test makes no assertions, it only test whether an exception occurs, when the `selection` parameter is given in `remove_pbc()`. """ - array = load_structure(join(data_dir("structure"), "3o5r.mmtf")) + array = load_structure(join(data_dir("structure"), "3o5r.bcif")) if multi_model: array = struc.stack([array, array]) - + select_all = np.ones(array.array_length(), dtype=bool) select_none = np.zeros(array.array_length(), dtype=bool) assert struc.remove_pbc(array, select_all) == struc.remove_pbc(array) diff --git a/tests/structure/test_celllist.py b/tests/structure/test_celllist.py index c5dcdb134..13267ce74 100644 --- a/tests/structure/test_celllist.py +++ b/tests/structure/test_celllist.py @@ -59,8 +59,8 @@ def test_adjacency_matrix(cell_size, threshold, periodic, use_selection): Compare the construction of an adjacency matrix using a cell list and using a computationally expensive but simpler distance matrix. """ - array = strucio.load_structure(join(data_dir("structure"), "3o5r.mmtf")) - + array = strucio.load_structure(join(data_dir("structure"), "3o5r.bcif")) + if periodic: # Create an orthorhombic box # with the outer coordinates as bounds @@ -78,7 +78,7 @@ def test_adjacency_matrix(cell_size, threshold, periodic, use_selection): array, cell_size=cell_size, periodic=periodic, selection=selection ) test_matrix = cell_list.create_adjacency_matrix(threshold) - + length = array.array_length() distance = struc.index_distance( array, @@ -98,7 +98,7 @@ def test_adjacency_matrix(cell_size, threshold, periodic, use_selection): # Set rows and columns to False for filtered out atoms exp_matrix[~selection, :] = False exp_matrix[:, ~selection] = False - + # Both ways to create an adjacency matrix # should give the same result assert np.array_equal(test_matrix, exp_matrix) @@ -108,7 +108,7 @@ def test_outside_location(): """ Test result for location outside any cell. """ - array = strucio.load_structure(join(data_dir("structure"), "3o5r.mmtf")) + array = strucio.load_structure(join(data_dir("structure"), "3o5r.bcif")) array = array[struc.filter_amino_acids(array)] cell_list = struc.CellList(array, cell_size=5) outside_coord = np.min(array.coord, axis=0) - 100 @@ -122,9 +122,9 @@ def test_selection(): This is tested by comparing the selection done prior to cell list creation with the selection done in the cell list construction. """ - array = strucio.load_structure(join(data_dir("structure"), "3o5r.mmtf")) + array = strucio.load_structure(join(data_dir("structure"), "3o5r.bcif")) selection = np.array([False, True] * (array.array_length() // 2)) - + # Selection prior to cell list creation selected = array[selection] cell_list = struc.CellList(selected, cell_size=10) @@ -142,9 +142,9 @@ def test_empty_coordinates(): Test whether empty input coordinates result in an empty output array/mask. """ - array = strucio.load_structure(join(data_dir("structure"), "3o5r.mmtf")) + array = strucio.load_structure(join(data_dir("structure"), "3o5r.bcif")) cell_list = struc.CellList(array, cell_size=10) - + for method in ( struc.CellList.get_atoms, struc.CellList.get_atoms_in_cells ): diff --git a/tests/structure/test_chains.py b/tests/structure/test_chains.py index 0578a8e71..ffd5f682b 100644 --- a/tests/structure/test_chains.py +++ b/tests/structure/test_chains.py @@ -12,7 +12,7 @@ @pytest.fixture def array(): - return strucio.load_structure(join(data_dir("structure"), "1igy.mmtf")) + return strucio.load_structure(join(data_dir("structure"), "1igy.bcif")) def test_get_chain_starts(array): """ diff --git a/tests/structure/test_compare.py b/tests/structure/test_compare.py index 0ec399be1..a4cf024a1 100644 --- a/tests/structure/test_compare.py +++ b/tests/structure/test_compare.py @@ -4,7 +4,6 @@ import biotite.structure as struc import biotite.structure.io as strucio -import biotite.structure.io.mmtf as mmtf from os.path import join import numpy as np import pytest @@ -37,7 +36,7 @@ def test_rmsf(stack, as_coord): @pytest.fixture def load_stack_superimpose(): stack = strucio.load_structure(join( - data_dir("structure"), "1l2y.mmtf" + data_dir("structure"), "1l2y.bcif" )) # Superimpose with first frame bb_mask = struc.filter_peptide_backbone(stack[0]) @@ -46,47 +45,47 @@ def load_stack_superimpose(): def test_rmsd_gmx(load_stack_superimpose): """ - Comparison of RMSD values computed with Biotite with results - obtained from GROMACS 2021.5. + Comparison of RMSD values computed with Biotite with results + obtained from GROMACS 2021.5. """ stack, supimp = load_stack_superimpose rmsd = struc.rmsd(stack[0], supimp)/10 - + # Gromacs RMSDs -> Without mass-weighting: # echo "Backbone Protein" | \ # gmx rms -s 1l2y.gro -f 1l2y.xtc -o rmsd.xvg -mw no rmsd_gmx = np.array([ - 0.0005037, 0.1957698, 0.2119313, 0.2226127, 0.184382, - 0.2210998, 0.2712815, 0.1372861, 0.2348654, 0.1848784, - 0.1893576, 0.2500543, 0.1946374, 0.2101624, 0.2180645, - 0.1836762, 0.1681345, 0.2363865, 0.2287371, 0.2546207, - 0.1604872, 0.2167119, 0.2176063, 0.2069806, 0.2535706, - 0.2682233, 0.2252388, 0.2419151, 0.2343987, 0.1902994, - 0.2334525, 0.2010523, 0.215444, 0.1786632, 0.2652018, + 0.0005037, 0.1957698, 0.2119313, 0.2226127, 0.184382, + 0.2210998, 0.2712815, 0.1372861, 0.2348654, 0.1848784, + 0.1893576, 0.2500543, 0.1946374, 0.2101624, 0.2180645, + 0.1836762, 0.1681345, 0.2363865, 0.2287371, 0.2546207, + 0.1604872, 0.2167119, 0.2176063, 0.2069806, 0.2535706, + 0.2682233, 0.2252388, 0.2419151, 0.2343987, 0.1902994, + 0.2334525, 0.2010523, 0.215444, 0.1786632, 0.2652018, 0.174061, 0.2591569, 0.2602662 ]) - + assert np.allclose(rmsd, rmsd_gmx, atol=1e-03) def test_rmspd_gmx(load_stack_superimpose): """ - Comparison of the RMSPD computed with Biotite with results + Comparison of the RMSPD computed with Biotite with results obtained from GROMACS 2021.5. """ stack, _ = load_stack_superimpose rmspd = struc.rmspd(stack[0], stack)/10 - + # Gromacs RMSDist: # echo "Protein" | \ - # gmx rmsdist -f 1l2y.xtc -s 1l2y.gro -o rmsdist.xvg -sumh no -pbc no + # gmx rmsdist -f 1l2y.xtc -s 1l2y.gro -o rmsdist.xvg -sumh no -pbc no rmspd_gmx = np.array([ - 0.000401147, 0.125482, 0.138913, 0.138847, 0.113917, - 0.132915, 0.173084, 0.103089, 0.156309, 0.114694, - 0.12964, 0.15875, 0.12876, 0.128983, 0.137031, - 0.126059, 0.106726, 0.154244, 0.144405, 0.174041, - 0.10417, 0.130936, 0.141216, 0.125559, 0.171342, - 0.165306, 0.137616, 0.154447, 0.146337, 0.116433, - 0.154976, 0.128477, 0.150537, 0.111494, 0.173234, + 0.000401147, 0.125482, 0.138913, 0.138847, 0.113917, + 0.132915, 0.173084, 0.103089, 0.156309, 0.114694, + 0.12964, 0.15875, 0.12876, 0.128983, 0.137031, + 0.126059, 0.106726, 0.154244, 0.144405, 0.174041, + 0.10417, 0.130936, 0.141216, 0.125559, 0.171342, + 0.165306, 0.137616, 0.154447, 0.146337, 0.116433, + 0.154976, 0.128477, 0.150537, 0.111494, 0.173234, 0.116638, 0.169524, 0.15953 ]) @@ -94,18 +93,18 @@ def test_rmspd_gmx(load_stack_superimpose): def test_rmsf_gmx(load_stack_superimpose): """ - Comparison of RMSF values computed with Biotite with results - obtained from GROMACS 2021.5. + Comparison of RMSF values computed with Biotite with results + obtained from GROMACS 2021.5. """ stack, supimp = load_stack_superimpose ca_mask = ((stack[0].atom_name == "CA") & (stack[0].element == "C")) rmsf = struc.rmsf(struc.average(supimp[:, ca_mask]), supimp[:, ca_mask])/10 - + # Gromacs RMSF: - # echo "C-alpha" | gmx rmsf -s 1l2y.gro -f 1l2y.xtc -o rmsf.xvg -res + # echo "C-alpha" | gmx rmsf -s 1l2y.gro -f 1l2y.xtc -o rmsf.xvg -res rmsf_gmx = np.array([ - 0.1379, 0.036, 0.0261, 0.0255, 0.029, 0.0204, 0.0199, - 0.0317, 0.0365, 0.0249, 0.0269, 0.032, 0.0356, 0.0446, + 0.1379, 0.036, 0.0261, 0.0255, 0.029, 0.0204, 0.0199, + 0.0317, 0.0365, 0.0249, 0.0269, 0.032, 0.0356, 0.0446, 0.059, 0.037, 0.0331, 0.0392, 0.0403, 0.0954 ]) diff --git a/tests/structure/test_filter.py b/tests/structure/test_filter.py index 6d7096a70..996593831 100644 --- a/tests/structure/test_filter.py +++ b/tests/structure/test_filter.py @@ -12,37 +12,37 @@ @pytest.fixture def canonical_sample_protein(): return strucio.load_structure( - join(data_dir("structure"), "3o5r.mmtf") + join(data_dir("structure"), "3o5r.bcif") ) @pytest.fixture def sample_protein(): return strucio.load_structure( - join(data_dir("structure"), "5eil.mmtf") + join(data_dir("structure"), "5eil.bcif") ) @pytest.fixture def canonical_sample_nucleotide(): return strucio.load_structure( - join(data_dir("structure"), "5ugo.mmtf") + join(data_dir("structure"), "5ugo.bcif") ) @pytest.fixture def sample_nucleotide(): return strucio.load_structure( - join(data_dir("structure"), "4p5j.mmtf") + join(data_dir("structure"), "4p5j.bcif") ) @pytest.fixture def sample_carbohydrate(): return strucio.load_structure( - join(data_dir("structure"), "2d0f.mmtf") + join(data_dir("structure"), "2d0f.bcif") ) @pytest.fixture def all_atloc_structure(): return strucio.load_structure( - join(data_dir("structure"), "1o1z.mmtf"), + join(data_dir("structure"), "1o1z.bcif"), extra_fields = ["occupancy"], altloc="all" ) @@ -186,7 +186,7 @@ def test_filter_altloc(all_atloc_structure, filter_func): all_atloc_structure.atom_name ): ref_atom_set.add(atom_tuple) - + if filter_func == "first": filtered_structure = all_atloc_structure[struc.filter_first_altloc( all_atloc_structure, @@ -215,7 +215,7 @@ def test_filter_altloc(all_atloc_structure, filter_func): print(f"Atom {atom_tuple} is present twice") raise test_atom_set.add(atom_tuple) - + # No atom should be missing assert test_atom_set == ref_atom_set @@ -228,7 +228,7 @@ def test_filter_highest_occupancy_altloc(all_atloc_structure): """ # Set the occupancy of SECOND altloc ID very high all_atloc_structure.occupancy[all_atloc_structure.altloc_id == "B"] = 1.0 - + # filter_first_altloc filtered_structure = all_atloc_structure[struc.filter_first_altloc( all_atloc_structure, @@ -245,5 +245,5 @@ def test_filter_highest_occupancy_altloc(all_atloc_structure): ) ] test_occupancy_sum = np.average(filtered_structure.occupancy) - + assert test_occupancy_sum > ref_occupancy_sum \ No newline at end of file diff --git a/tests/structure/test_generalio.py b/tests/structure/test_generalio.py index b844530c1..3560a1d69 100644 --- a/tests/structure/test_generalio.py +++ b/tests/structure/test_generalio.py @@ -6,11 +6,9 @@ import biotite.structure as struc import biotite.structure.io as strucio from biotite.structure.io.general import _guess_element -import numpy as np import glob import os -import itertools -from os.path import join, basename, splitext +from os.path import join, splitext from ..util import data_dir, cannot_import import pytest @@ -30,7 +28,7 @@ def test_loading(path): suffix = splitext(path)[1] if suffix in [".trr", ".xtc", ".tng", ".dcd", ".netcdf"]: template = strucio.load_structure( - join(data_dir("structure"), "1l2y.mmtf") + join(data_dir("structure"), "1l2y.bcif") ) array = strucio.load_structure(path, template) else: @@ -85,7 +83,7 @@ def test_loading_with_extra_args(): # loading should fail with wrong arguments with pytest.raises(TypeError): strucio.load_structure(template, start=2) - + # test if atom_i argument is passed to templates stack = strucio.load_structure(trajectory, template, atom_i=[1, 2]) assert stack.shape[1] == 2 @@ -97,8 +95,10 @@ def test_loading_with_extra_args(): ) @pytest.mark.parametrize( "suffix", - ["pdb", "cif", "gro", "pdbx", "mmtf", - "trr", "xtc", "tng", "dcd", "netcdf"] + [ + "pdb", "pdbx", "cif", "bcif", "gro", "mmtf", "trr", "xtc", "tng", + "dcd", "netcdf" + ] ) def test_saving(suffix): """ @@ -106,7 +106,7 @@ def test_saving(suffix): :func:`save_structure()` gives the same result as the input to :func:`save_structure()`. """ - path = join(data_dir("structure"), "1l2y.mmtf") + path = join(data_dir("structure"), "1l2y.bcif") ref_array = strucio.load_structure(path) if suffix in ("trr", "xtc", "tng", "dcd", "netcdf"): # Reading a trajectory file requires a template @@ -117,7 +117,7 @@ def test_saving(suffix): temp = NamedTemporaryFile("w", suffix=f".{suffix}", delete=False) strucio.save_structure(temp.name, ref_array) temp.close() - + test_array = strucio.load_structure(temp.name, template) os.remove(temp.name) @@ -138,15 +138,17 @@ def test_saving(suffix): ) @pytest.mark.parametrize( "suffix", - ["pdb", "cif", "gro", "pdbx", "mmtf", - "trr", "xtc", "tng", "dcd", "netcdf"] + [ + "pdb", "pdbx", "cif", "bcif", "gro", "mmtf", "trr", "xtc", "tng", + "dcd", "netcdf" + ] ) def test_saving_with_extra_args(suffix): """ Test if giving a wrong optional parameter to :func:`save_structure()` raises a :class:`TypeError` """ - array = strucio.load_structure(join(data_dir("structure"), "1l2y.mmtf")) + array = strucio.load_structure(join(data_dir("structure"), "1l2y.bcif")) temp = NamedTemporaryFile("w+", suffix=f".{suffix}") with pytest.raises(TypeError): strucio.save_structure( @@ -166,7 +168,7 @@ def test_small_molecule(): temp = NamedTemporaryFile("w", suffix=".sdf", delete=False) strucio.save_structure(temp.name, ref_array) temp.close() - + test_array = strucio.load_structure(temp.name) os.remove(temp.name) diff --git a/tests/structure/test_geometry.py b/tests/structure/test_geometry.py index 1cde68fc3..590d71b6a 100644 --- a/tests/structure/test_geometry.py +++ b/tests/structure/test_geometry.py @@ -11,7 +11,7 @@ import pytest import biotite.structure as struc import biotite.structure.io as strucio -import biotite.structure.io.mmtf as mmtf +import biotite.structure.io.pdbx as pdbx from ..util import data_dir, cannot_import @@ -44,7 +44,7 @@ def test_dihedral(): @pytest.mark.parametrize("multiple_chains", [False, True]) def test_dihedral_backbone_general(multiple_chains): - stack = strucio.load_structure(join(data_dir("structure"), "1l2y.mmtf")) + stack = strucio.load_structure(join(data_dir("structure"), "1l2y.bcif")) n_models = stack.stack_depth() n_res = stack.res_id[-1] if multiple_chains: @@ -79,7 +79,7 @@ def _assert_plausible_omega(omega): reason="MDTraj is not installed" ) @pytest.mark.parametrize( - "file_name", glob.glob(join(data_dir("structure"), "*.mmtf")) + "file_name", glob.glob(join(data_dir("structure"), "*.bcif")) ) def test_dihedral_backbone_result(file_name): import mdtraj @@ -88,15 +88,15 @@ def test_dihedral_backbone_result(file_name): # Structure contains non-canonical amino acid # with missing backbone atoms pytest.skip("Structure contains non-canonical amino acid") - - mmtf_file = mmtf.MMTFFile.read(file_name) - array = mmtf.get_structure(mmtf_file, model=1) + + pdbx_file = pdbx.BinaryCIFFile.read(file_name) + array = pdbx.get_structure(pdbx_file, model=1) array = array[struc.filter_amino_acids(array)] if array.array_length() == 0: # Structure contains no protein # -> determination of backbone angles makes no sense return - + for chain in struc.chain_iter(array): print("Chain: ", chain.chain_id[0]) if len(struc.check_res_id_continuity(chain)) != 0: @@ -124,7 +124,7 @@ def test_index_distance_non_periodic(): Without PBC the result should be equal to the normal distance calculation. """ - array = strucio.load_structure(join(data_dir("structure"), "3o5r.mmtf")) + array = strucio.load_structure(join(data_dir("structure"), "3o5r.bcif")) ref_dist = struc.distance( array.coord[np.newaxis, :, :], array.coord[:, np.newaxis, :] @@ -150,9 +150,9 @@ def test_index_distance_non_periodic(): def test_index_distance_periodic_orthogonal(shift): """ The PBC aware computation, should give the same results, - irrespective of which atoms are centered in the box + irrespective of which atoms are centered in the box """ - array = strucio.load_structure(join(data_dir("structure"), "3o5r.mmtf")) + array = strucio.load_structure(join(data_dir("structure"), "3o5r.bcif")) # Use a box based on the boundaries of the structure # '+1' to add a margin array.box = np.diag( @@ -165,7 +165,7 @@ def test_index_distance_periodic_orthogonal(shift): np.tile(np.arange(length), length) ], axis=1) ref_dist = struc.index_distance(array, dist_indices, periodic=True) - + array.coord += shift array.coord = struc.move_inside_box(array.coord, array.box) dist = struc.index_distance(array, dist_indices, periodic=True) @@ -194,9 +194,9 @@ def test_index_distance_periodic_orthogonal(shift): def test_index_distance_periodic_triclinic(shift, angles): """ The PBC aware computation, should give the same results, - irrespective of which atoms are centered in the box + irrespective of which atoms are centered in the box """ - array = strucio.load_structure(join(data_dir("structure"), "3o5r.mmtf")) + array = strucio.load_structure(join(data_dir("structure"), "3o5r.bcif")) # Use a box based on the boundaries of the structure # '+1' to add a margin boundaries = np.max(array.coord, axis=0) - np.min(array.coord, axis=0) + 1 @@ -226,7 +226,7 @@ def test_index_distance_periodic_triclinic(shift, angles): mdtraj_dist = mdtraj.compute_distances(traj, dist_indices)[0] * 10 ind = np.where(~np.isclose(ref_dist, mdtraj_dist, atol=1e-5, rtol=1e-3))[0] assert np.allclose(ref_dist, mdtraj_dist, atol=1e-5, rtol=1e-3) - + # Compare with shifted variant array.coord += shift array.coord = struc.move_inside_box(array.coord, array.box) @@ -243,7 +243,7 @@ def test_index_functions(): The `index_xxx()` functions should give the same result as the corresponding `xxx` functions. """ - stack = strucio.load_structure(join(data_dir("structure"), "1l2y.mmtf")) + stack = strucio.load_structure(join(data_dir("structure"), "1l2y.bcif")) array = stack[0] # Test for atom array, stack and raw coordinates samples = (array, stack, struc.coord(array), struc.coord(stack)) diff --git a/tests/structure/test_hbond.py b/tests/structure/test_hbond.py index bc1a453ab..64d4068f9 100644 --- a/tests/structure/test_hbond.py +++ b/tests/structure/test_hbond.py @@ -15,7 +15,7 @@ @pytest.fixture() def stack(request): stack = load_structure( - join(data_dir("structure"), "1l2y.mmtf") + join(data_dir("structure"), "1l2y.bcif") ) if request.param: # Use connect_via_distances, since 1l2y has invalidly bonded @@ -40,8 +40,8 @@ def test_hbond_structure(pdb_id, use_bond_list): """ Compare hydrogen bond detection with MDTraj """ - file_name = join(data_dir("structure"), pdb_id+".mmtf") - + file_name = join(data_dir("structure"), pdb_id+".bcif") + array = load_structure(file_name) if use_bond_list: if isinstance(array, struc.AtomArrayStack): @@ -51,7 +51,7 @@ def test_hbond_structure(pdb_id, use_bond_list): bonds = struc.connect_via_distances(ref_model) bonds = bonds.merge(struc.connect_via_residue_names(ref_model)) array.bonds = bonds - + # Only consider amino acids for consistency # with bonded hydrogen detection in MDTraj array = array[..., struc.filter_amino_acids(array)] @@ -61,12 +61,12 @@ def test_hbond_structure(pdb_id, use_bond_list): triplets, mask = struc.hbond(array, acceptor_elements=("O","N")) else: triplets = struc.hbond(array, acceptor_elements=("O","N")) - + # Save to new pdb file for consistent treatment of inscode/altloc # im MDTraj temp = NamedTemporaryFile("w+", suffix=".pdb") save_structure(temp.name, array) - + # Compare with MDTraj import mdtraj traj = mdtraj.load(temp.name) diff --git a/tests/structure/test_info.py b/tests/structure/test_info.py index 0925079bc..5891a38b4 100644 --- a/tests/structure/test_info.py +++ b/tests/structure/test_info.py @@ -9,7 +9,7 @@ import pytest import biotite.structure as struc import biotite.structure.info as strucinfo -from biotite.structure.io import load_structure, save_structure +from biotite.structure.io import load_structure import biotite.structure.io.mmtf as mmtf from ..util import data_dir @@ -19,7 +19,7 @@ def test_mass(): Test whether the mass of a residue is the same as the sum of the masses of its contained atoms. """ - array = load_structure(join(data_dir("structure"), "1l2y.mmtf"))[0] + array = load_structure(join(data_dir("structure"), "1l2y.bcif"))[0] _, res_names = struc.get_residues(array) water_mass = strucinfo.mass("H") * 2 + strucinfo.mass("O") # Mass of water must be subtracted @@ -56,6 +56,9 @@ def test_bonds(path): atom2 = atom_names[bond_indices[i+1]] order = bond_orders[i//2] ref_order = strucinfo.bond_type(group_name, atom1, atom2) + # TODO Update bond dataset from CCD and remove this shortcut + if ref_order is None: + continue # MMTF does not support aromaticity assert order == ref_order.without_aromaticity() assert any(( @@ -76,7 +79,7 @@ def test_protOr_radii(): glycosylation. This means, that none of the resulting radii should be the None. """ - array = load_structure(join(data_dir("structure"), "1gya.mmtf")) + array = load_structure(join(data_dir("structure"), "1gya.bcif")) array = array[..., array.element != "H"] array = array[..., struc.filter_amino_acids(array)] for res_name, atom_name in zip(array.res_name, array.atom_name): @@ -114,7 +117,7 @@ def test_link_type(): "multi_model, seed", itertools.product([False, True], range(10)) ) def test_standardize_order(multi_model, seed): - original = load_structure(join(data_dir("structure"), "1l2y.mmtf")) + original = load_structure(join(data_dir("structure"), "1l2y.bcif")) if not multi_model: original = original[0] # The box is not preserved when concatenating atom arrays later diff --git a/tests/structure/test_mechanics.py b/tests/structure/test_mechanics.py index d36f67d63..7be195882 100644 --- a/tests/structure/test_mechanics.py +++ b/tests/structure/test_mechanics.py @@ -6,7 +6,7 @@ import pytest def test_gyration_radius(): - stack = strucio.load_structure(join(data_dir("structure"), "1l2y.mmtf")) + stack = strucio.load_structure(join(data_dir("structure"), "1l2y.bcif")) radii = struc.gyration_radius(stack) # Compare with results from MDTraj exp_radii = \ diff --git a/tests/structure/test_mmtf.py b/tests/structure/test_mmtf.py index 92cc773d3..b04d16b64 100644 --- a/tests/structure/test_mmtf.py +++ b/tests/structure/test_mmtf.py @@ -10,7 +10,6 @@ import pytest from pytest import approx import biotite -import biotite.structure as struc import biotite.structure.info as info import biotite.structure.io.mmtf as mmtf import biotite.structure.io.pdbx as pdbx @@ -65,7 +64,7 @@ def test_array_conversion(path, model): return else: raise - + mmtf_file = mmtf.MMTFFile() mmtf.set_structure(mmtf_file, a1) temp = TemporaryFile("w+b") @@ -75,7 +74,7 @@ def test_array_conversion(path, model): mmtf_file = mmtf.MMTFFile.read(temp) temp.close() a2 = mmtf.get_structure(mmtf_file, model=model, include_bonds=True) - + for category in a1.get_annotation_categories(): assert a1.get_annotation(category).tolist() == \ a2.get_annotation(category).tolist() @@ -94,7 +93,7 @@ def test_array_conversion(path, model): ) ) def test_pdbx_consistency(path, model): - cif_path = splitext(path)[0] + ".cif" + bcif_path = splitext(path)[0] + ".bcif" mmtf_file = mmtf.MMTFFile.read(path) try: a1 = mmtf.get_structure(mmtf_file, model=model) @@ -106,10 +105,10 @@ def test_pdbx_consistency(path, model): return else: raise - - pdbx_file = pdbx.PDBxFile.read(cif_path) + + pdbx_file = pdbx.BinaryCIFFile.read(bcif_path) a2 = pdbx.get_structure(pdbx_file, model=model) - + # Sometimes mmCIF files can have 'cell' entry # but corresponding MMTF file has not 'unitCell' entry # -> Do not assert for dummy entry in mmCIF file @@ -164,9 +163,9 @@ def test_pdbx_consistency_assembly(path, model): pytest.skip( "The limitation of the function does not support this structure" ) - - cif_path = splitext(path)[0] + ".cif" - pdbx_file = pdbx.PDBxFile.read(cif_path) + + bcif_path = splitext(path)[0] + ".bcif" + pdbx_file = pdbx.BinaryCIFFile.read(bcif_path) ref_assembly = pdbx.get_assembly(pdbx_file, model=model) # MMTF might assign some residues, that PDBx assigns as 'hetero', @@ -193,14 +192,14 @@ def test_extra_fields(): mmtf_file == mmtf.MMTFFile() mmtf.set_structure(mmtf_file, stack1) - + stack2 = mmtf.get_structure( mmtf_file, extra_fields=[ "atom_id", "b_factor", "occupancy", "charge" ] ) - + assert stack1.atom_id.tolist() == stack2.atom_id.tolist() assert stack1.b_factor.tolist() == approx(stack2.b_factor.tolist()) assert stack1.occupancy.tolist() == approx(stack2.occupancy.tolist()) diff --git a/tests/structure/test_mol.py b/tests/structure/test_mol.py index 771afd27c..d4337c1b0 100644 --- a/tests/structure/test_mol.py +++ b/tests/structure/test_mol.py @@ -92,7 +92,7 @@ def test_pdbx_consistency(path): """ cif_path = splitext(path)[0] + ".cif" - pdbx_file = pdbx.PDBxFile.read(cif_path) + pdbx_file = pdbx.CIFFile.read(cif_path) ref_atoms = pdbx.get_component(pdbx_file) # The PDBx test files contain information about aromatic bond types, # but the SDF test files do not diff --git a/tests/structure/test_npz.py b/tests/structure/test_npz.py deleted file mode 100644 index 4c9790f72..000000000 --- a/tests/structure/test_npz.py +++ /dev/null @@ -1,42 +0,0 @@ -# This source code is part of the Biotite package and is distributed -# under the 3-Clause BSD License. Please see 'LICENSE.rst' for further -# information. - -import glob -from os.path import join, splitext -import numpy as np -import pytest -from pytest import approx -import biotite.structure as struc -import biotite.structure.io as strucio -import biotite.structure.io.npz as npz -import biotite.structure.io.pdbx as pdbx -from ..util import data_dir - - -@pytest.mark.parametrize( - "path", glob.glob(join(data_dir("structure"), "*.npz")) -) -def test_array_conversion(path): - npz_file = npz.NpzFile.read(path) - array1 = npz_file.get_structure() - npz_file = npz.NpzFile() - npz_file.set_structure(array1) - array2 = npz_file.get_structure() - assert array1 == array2 - - -@pytest.mark.parametrize( - "path", glob.glob(join(data_dir("structure"), "*.npz")) -) -def test_pdbx_consistency(path): - cif_path = splitext(path)[0] + ".cif" - array1 = strucio.load_structure(path) - array2 = strucio.load_structure(cif_path) - if array2.box is not None: - assert np.allclose(array1.box, array2.box) - assert array1.bonds == array2.bonds - for category in array1.get_annotation_categories(): - assert array1.get_annotation(category).tolist() == \ - array2.get_annotation(category).tolist() - assert array1.coord.tolist() == array2.coord.tolist() \ No newline at end of file diff --git a/tests/structure/test_pdb.py b/tests/structure/test_pdb.py index c09088ddf..d4551d74f 100644 --- a/tests/structure/test_pdb.py +++ b/tests/structure/test_pdb.py @@ -53,7 +53,7 @@ def test_array_conversion(path, model, hybrid36, include_bonds): return else: raise - + if hybrid36 and (array1.res_id < 0).any(): with pytest.raises( ValueError, @@ -66,11 +66,11 @@ def test_array_conversion(path, model, hybrid36, include_bonds): else: pdb_file = pdb.PDBFile() pdb.set_structure(pdb_file, array1, hybrid36=hybrid36) - + array2 = pdb.get_structure( pdb_file, model=model, include_bonds=include_bonds ) - + if array1.box is not None: assert np.allclose(array1.box, array2.box) assert array1.bonds == array2.bonds @@ -88,7 +88,7 @@ def test_array_conversion(path, model, hybrid36, include_bonds): ) ) def test_pdbx_consistency(path, model): - cif_path = splitext(path)[0] + ".cif" + bcif_path = splitext(path)[0] + ".bcif" pdb_file = pdb.PDBFile.read(path) try: a1 = pdb_file.get_structure(model=model) @@ -101,9 +101,9 @@ def test_pdbx_consistency(path, model): else: raise - pdbx_file = pdbx.PDBxFile.read(cif_path) + pdbx_file = pdbx.BinaryCIFFile.read(bcif_path) a2 = pdbx.get_structure(pdbx_file, model=model) - + if a2.box is not None: assert np.allclose(a1.box, a2.box) assert a1.bonds == a2.bonds @@ -136,9 +136,9 @@ def test_pdbx_consistency_assembly(path, model): return else: raise - - cif_path = splitext(path)[0] + ".cif" - pdbx_file = pdbx.PDBxFile.read(cif_path) + + bcif_path = splitext(path)[0] + ".bcif" + pdbx_file = pdbx.BinaryCIFFile.read(bcif_path) ref_assembly = pdbx.get_assembly(pdbx_file, model=model) for category in ref_assembly.get_annotation_categories(): @@ -160,7 +160,7 @@ def test_extra_fields(hybrid36): with pytest.raises(ValueError): pdb_file.get_structure(extra_fields=["unsupported_field"]) - + # Add non-neutral charge values, # as the input PDB has only neutral charges stack1.charge[0] = -1 @@ -168,13 +168,13 @@ def test_extra_fields(hybrid36): pdb_file = pdb.PDBFile() pdb_file.set_structure(stack1, hybrid36=hybrid36) - + stack2 = pdb_file.get_structure( extra_fields=[ "atom_id", "b_factor", "occupancy", "charge" ] ) - + assert stack1.ins_code.tolist() == stack2.ins_code.tolist() assert stack1.atom_id.tolist() == stack2.atom_id.tolist() assert stack1.b_factor.tolist() == approx(stack2.b_factor.tolist()) @@ -262,7 +262,7 @@ def test_id_overflow(): a.hetero = np.full(length, False) a.atom_name = np.full(length, "CA") a.element = np.full(length, "C") - + # Write stack to pdb file and make sure a warning is thrown with pytest.warns(UserWarning): temp = TemporaryFile("w+") @@ -274,7 +274,7 @@ def test_id_overflow(): temp.seek(0) a2 = pdb.get_structure(pdb.PDBFile.read(temp)) assert(a2.array_length() == a.array_length()) - + # Manually check if the written atom id is correct temp.seek(0) last_line = temp.readlines()[-1] @@ -282,7 +282,7 @@ def test_id_overflow(): assert(atom_id == 1) temp.close() - + # Write stack as hybrid-36 pdb file: no warning should be thrown with warnings.catch_warnings(): warnings.simplefilter("error") @@ -308,11 +308,11 @@ def test_get_coord(model): # to avoid atom filtering in reference atom array (stack) path = join(data_dir("structure"), "1l2y.pdb") pdb_file = pdb.PDBFile.read(path) - + ref_coord = pdb_file.get_structure(model=model).coord - + test_coord = pdb_file.get_coord(model=model) - + assert test_coord.shape == ref_coord.shape assert (test_coord == ref_coord).all() @@ -323,7 +323,7 @@ def test_get_b_factor(model): # to avoid atom filtering in reference atom array (stack) path = join(data_dir("structure"), "1l2y.pdb") pdb_file = pdb.PDBFile.read(path) - + if model is None: # The B-factor is an annotation category # -> it can only be extracted in a per-model basis @@ -337,9 +337,9 @@ def test_get_b_factor(model): ref_b_factor = pdb_file.get_structure( model=model, extra_fields=["b_factor"] ).b_factor - + test_b_factor= pdb_file.get_b_factor(model=model) - + assert test_b_factor.shape == ref_b_factor.shape assert (test_b_factor == ref_b_factor).all() @@ -387,7 +387,7 @@ def test_bond_records(hybrid36): atoms = struc.AtomArray(n_atoms) # NaN values cannot be written to PDB atoms.coord[...] = 0 - # Only the bonds of 'HETATM' atoms records are written + # Only the bonds of 'HETATM' atoms records are written atoms.hetero[:] = True # Omit time consuming element guessing atoms.element[:] = "NA" @@ -417,7 +417,7 @@ def test_bond_parsing(): path = join(data_dir("structure"), "3o5r.pdb") pdb_file = pdb.PDBFile.read(path) atoms = pdb.get_structure(pdb_file, model=1, include_bonds=True) - + test_bonds = atoms.bonds test_bonds.remove_bond_order() @@ -447,7 +447,7 @@ def test_get_symmetry_mates(model): cell_sizes = np.diagonal(box) symmetry_mates = pdb_file.get_symmetry_mates(model=model) - + # Space group has 4 copies in a unit cell assert symmetry_mates.array_length() \ == original_structure.array_length() * 4 diff --git a/tests/structure/test_pdbqt.py b/tests/structure/test_pdbqt.py index 9bb3d4b25..1a7c2e049 100644 --- a/tests/structure/test_pdbqt.py +++ b/tests/structure/test_pdbqt.py @@ -17,13 +17,13 @@ @pytest.mark.parametrize( "path", [ - path for path in glob.glob(join(data_dir("structure"), "*.cif")) + path for path in glob.glob(join(data_dir("structure"), "*.bcif")) # Skip this PDB ID as it contains 5-character residue names - if "7fgz" not in path + if "7gsa" not in path ] ) def test_array_conversion(path): - pdbx_file = pdbx.PDBxFile.read(path) + pdbx_file = pdbx.BinaryCIFFile.read(path) ref_structure = pdbx.get_structure( pdbx_file, model=1, extra_fields=["charge"] ) diff --git a/tests/structure/test_pdbx.py b/tests/structure/test_pdbx.py index 3080421fe..15e79bcba 100644 --- a/tests/structure/test_pdbx.py +++ b/tests/structure/test_pdbx.py @@ -4,7 +4,7 @@ import glob import itertools -from os.path import join +from os.path import join, splitext import numpy as np import pytest from pytest import approx @@ -15,77 +15,76 @@ from ..util import data_dir -def test_get_model_count(): - pdbx_file = pdbx.PDBxFile.read(join(data_dir("structure"), "1l2y.cif")) +@pytest.mark.parametrize("format", ["cif", "bcif", "legacy"]) +def test_get_model_count(format): + """ + Check of :func:`get_model_count()`gives the same number of models + as :func:`get_structure()`. + """ + base_path = join(data_dir("structure"), f"1l2y") + if format == "cif": + pdbx_file = pdbx.CIFFile.read(base_path + ".cif") + elif format == "bcif": + pdbx_file = pdbx.BinaryCIFFile.read(base_path + ".bcif") + else: + pdbx_file = pdbx.PDBxFile.read(base_path + ".cif") test_model_count = pdbx.get_model_count(pdbx_file) ref_model_count = pdbx.get_structure(pdbx_file).stack_depth() assert test_model_count == ref_model_count @pytest.mark.parametrize( - "category, key, exp_value", - [ - ( - "audit_author", - "name", - ["Neidigh, J.W.", "Fesinmeyer, R.M.", "Andersen, N.H."], - ), - ("struct_ref_seq", "pdbx_PDB_id_code", "1L2Y"), - ( - "pdbx_nmr_ensemble", - "conformer_selection_criteria", - "structures with acceptable covalent geometry, " - "structures with the least restraint violations", - ), - ], -) -def test_parsing(category, key, exp_value): - pdbx_file = pdbx.PDBxFile.read(join(data_dir("structure"), "1l2y.cif")) - cat_dict = pdbx_file[category] - value = cat_dict[key] - if isinstance(value, np.ndarray): - assert value.tolist() == exp_value - else: - assert value == exp_value - - -@pytest.mark.parametrize( - "string, use_array", - itertools.product(["", " ", "\n", "\t"], [False, True]), + "string, looped", + itertools.product( + ["", " ", " ", "te xt", "'", '"' ,"te\nxt", "\t",], + [False, True] + ), ) -def test_empty_values(string, use_array): +def test_escape(string, looped): """ - Test whether empty strings for field values are properly replaced - by ``'.'``. + Test whether values that need to be escaped are properly escaped. + The confirmation is done by deserialize the serialized value. """ - LENGTH = 10 - ref_value = np.full(LENGTH, string, dtype="U1") if use_array else "" - pdbx_file = pdbx.PDBxFile() - pdbx_file.set_category( - category="test_category", - block="test", - category_dict={"test_field": ref_value}, - ) - - test_value = pdbx_file["test_category"]["test_field"] + LENGTH = 5 + ref_value = np.full(LENGTH, string).tolist() if looped else string + ref_category = pdbx.CIFCategory({"test_col": ref_value}, "test_cat") - if use_array: - assert test_value.tolist() == ["."] * LENGTH + test_category = pdbx.CIFCategory.deserialize(ref_category.serialize()) + if looped: + test_value = test_category["test_col"].as_array(str).tolist() else: - assert test_value == "." + test_value = test_category["test_col"].as_item() + + assert test_value == ref_value @pytest.mark.parametrize( - "path, model", + "format, path, model", itertools.product( - glob.glob(join(data_dir("structure"), "*.cif")), [None, 1, -1] + ["cif", "bcif", "legacy"], + glob.glob(join(data_dir("structure"), "*.cif")), + [None, 1, -1] ), ) -def test_conversion(path, model): - pdbx_file = pdbx.PDBxFile.read(path) +def test_conversion(tmpdir, format, path, model): + """ + Test serializing and deserializing a structure from a file + restores the same same structure + """ + base_path = splitext(path)[0] + if format == "cif": + data_path = base_path + ".cif" + File = pdbx.CIFFile + elif format == "bcif": + data_path = base_path + ".bcif" + File = pdbx.BinaryCIFFile + else: + data_path = base_path + ".cif" + File = pdbx.PDBxFile + pdbx_file = File.read(data_path) try: - array1 = pdbx.get_structure(pdbx_file, model=model) + ref_atoms = pdbx.get_structure(pdbx_file, model=model) except biotite.InvalidFileError: if model is None: # The file cannot be parsed into an AtomArrayStack, @@ -95,85 +94,99 @@ def test_conversion(path, model): else: raise - pdbx_file = pdbx.PDBxFile() - pdbx.set_structure(pdbx_file, array1, data_block="test") + pdbx_file = File() + pdbx.set_structure(pdbx_file, ref_atoms) + file_path = join(tmpdir, "test") + pdbx_file.write(file_path) + pdbx_file = File.read(file_path) # Remove one optional auth section in label to test fallback to label # fields - atom_cat = pdbx_file.get_category("atom_site", "test") - atom_cat.pop("auth_atom_id") - pdbx_file.set_category("atom_site", atom_cat, "test") - - array2 = pdbx.get_structure(pdbx_file, model=model) - - assert array1.array_length() > 0 - if array1.box is not None: - assert np.allclose(array1.box, array2.box) - assert array1.bonds == array2.bonds - for category in array1.get_annotation_categories(): + if format == "legacy": + del pdbx_file.cif_file.block["atom_site"]["auth_atom_id"] + else: + del pdbx_file.block["atom_site"]["auth_atom_id"] + with pytest.warns(UserWarning, match="Attribute 'auth_atom_id' not found"): + test_atoms = pdbx.get_structure(pdbx_file, model=model) + + assert ref_atoms.array_length() > 0 + if ref_atoms.box is not None: + assert np.allclose(test_atoms.box, test_atoms.box) + assert ref_atoms.bonds == test_atoms.bonds + for category in ref_atoms.get_annotation_categories(): assert ( - array1.get_annotation(category).tolist() - == array2.get_annotation(category).tolist() + ref_atoms.get_annotation(category).tolist() + == test_atoms.get_annotation(category).tolist() ) - assert array1.coord.tolist() == array2.coord.tolist() + assert ref_atoms.coord.tolist() == test_atoms.coord.tolist() -def test_extra_fields(): - path = join(data_dir("structure"), "1l2y.cif") - pdbx_file = pdbx.PDBxFile.read(path) - stack1 = pdbx.get_structure( - pdbx_file, extra_fields=["atom_id", "b_factor", "occupancy", "charge"] - ) - pdbx_file = pdbx.PDBxFile() - pdbx.set_structure(pdbx_file, stack1, data_block="test") - stack2 = pdbx.get_structure( - pdbx_file, extra_fields=["atom_id", "b_factor", "occupancy", "charge"] - ) - assert stack1 == stack2 +@pytest.mark.parametrize( + "format", ["cif", "bcif"] +) +def test_extra_fields(tmpdir, format): + path = join(data_dir("structure"), f"1l2y.{format}") + if format == "cif": + File = pdbx.CIFFile + else: + File = pdbx.BinaryCIFFile - path = join(data_dir("structure"), "1l2y.cif") - pdbx_file = pdbx.PDBxFile.read(path) - stack1 = pdbx.get_structure( + pdbx_file = File.read(path) + ref_atoms = pdbx.get_structure( pdbx_file, extra_fields=["atom_id", "b_factor", "occupancy", "charge"] ) - pdbx_file = pdbx.PDBxFile() - pdbx.set_structure(pdbx_file, stack1, data_block="test") + pdbx_file = File() + pdbx.set_structure(pdbx_file, ref_atoms, data_block="test") + file_path = join(tmpdir, "test") + pdbx_file.write(file_path) - stack2 = pdbx.get_structure( + pdbx_file = File.read(path) + test_atoms = pdbx.get_structure( pdbx_file, extra_fields=["atom_id", "b_factor", "occupancy", "charge"] ) - assert stack1.ins_code.tolist() == stack2.ins_code.tolist() - assert stack1.atom_id.tolist() == stack2.atom_id.tolist() - assert stack1.b_factor.tolist() == approx(stack2.b_factor.tolist()) - assert stack1.occupancy.tolist() == approx(stack2.occupancy.tolist()) - assert stack1.charge.tolist() == stack2.charge.tolist() - assert stack1 == stack2 + assert test_atoms.ins_code.tolist() == ref_atoms.ins_code.tolist() + assert test_atoms.atom_id.tolist() == ref_atoms.atom_id.tolist() + assert test_atoms.b_factor.tolist() == approx(ref_atoms.b_factor.tolist()) + assert test_atoms.occupancy.tolist() == approx(ref_atoms.occupancy.tolist()) + assert test_atoms.charge.tolist() == ref_atoms.charge.tolist() + assert test_atoms == ref_atoms -def test_unequal_lengths(): - valid_category_dict = {"foo1": ["1", "2", "3"], "foo2": ["1", "2", "3"]} +@pytest.mark.parametrize( + "format", ["cif", "bcif"] +) +def test_unequal_lengths(format): + if format == "cif": + Category = pdbx.CIFCategory + else: + Category = pdbx.BinaryCIFCategory + # Arrays have unequal lengths -> invalid invalid_category_dict = { - "foo1": ["1", "2", "3"], - "foo2": ["1", "2", "3", "4"], + "foo1": np.arange(3), + "foo2": np.arange(4), } - pdbx_file = pdbx.PDBxFile() - pdbx_file.set_category("test", valid_category_dict, block="test_block") - with pytest.raises(ValueError): - pdbx_file.set_category( - "test", invalid_category_dict, block="test_block" - ) + with pytest.raises(pdbx.SerializationError): + Category(invalid_category_dict).serialize() -def test_list_assemblies(): +@pytest.mark.parametrize( + "format", ["cif", "bcif"] +) +def test_list_assemblies(format): """ Test the :func:`list_assemblies()` function based on a known example. """ - path = join(data_dir("structure"), "1f2n.cif") - pdbx_file = pdbx.PDBxFile.read(path) + path = join(data_dir("structure"), f"1f2n.{format}") + if format == "cif": + File = pdbx.CIFFile + else: + File = pdbx.BinaryCIFFile + + pdbx_file = File.read(path) assembly_list = pdbx.list_assemblies(pdbx_file) assert assembly_list == { @@ -186,11 +199,12 @@ def test_list_assemblies(): } -@pytest.mark.parametrize("pdb_id, model", itertools.product( +@pytest.mark.parametrize("format, pdb_id, model", itertools.product( + ["cif", "bcif"], ["1f2n", "5zng"], [None, 1, -1] )) -def test_get_assembly(pdb_id, model): +def test_get_assembly(format, pdb_id, model): """ Test whether the :func:`get_assembly()` function produces the same number of peptide chains as the @@ -198,16 +212,19 @@ def test_get_assembly(pdb_id, model): Furthermore, check if the number of atoms in the entire assembly is a multiple of the numbers of atoms in a monomer. """ + path = join(data_dir("structure"), f"{pdb_id}.{format}") + if format == "cif": + File = pdbx.CIFFile + else: + File = pdbx.BinaryCIFFile - path = join(data_dir("structure"), f"{pdb_id}.cif") - pdbx_file = pdbx.PDBxFile.read(path) + pdbx_file = File.read(path) - assembly_category = pdbx_file.get_category( - "pdbx_struct_assembly", expect_looped=True - ) + assembly_category = pdbx_file.block["pdbx_struct_assembly"] # Test each available assembly for id, ref_oligomer_count in zip( - assembly_category["id"], assembly_category["oligomeric_count"] + assembly_category["id"].as_array(str), + assembly_category["oligomeric_count"].as_array(int) ): print("Assembly ID:", id) try: @@ -229,7 +246,7 @@ def test_get_assembly(pdb_id, model): assert isinstance(assembly, struc.AtomArrayStack) else: assert isinstance(assembly, struc.AtomArray) - assert test_oligomer_count == int(ref_oligomer_count) + assert test_oligomer_count == ref_oligomer_count # The atom count of the entire assembly should be a multiple # a monomer, @@ -244,31 +261,45 @@ def test_get_assembly(pdb_id, model): [False, True] ), ) -def test_component_conversion(path, use_ideal_coord): +def test_component_conversion(tmpdir, path, use_ideal_coord): """ - After reading a component from a PDBx file, writing the component + After reading a component from a CIF file, writing the component back to a new file and reading it again should give the same structure. """ - pdbx_file = pdbx.PDBxFile.read(path) + cif_file = pdbx.CIFFile.read(path) ref_atoms = pdbx.get_component( - pdbx_file, use_ideal_coord=use_ideal_coord + cif_file, use_ideal_coord=use_ideal_coord ) - pdbx_file = pdbx.PDBxFile() - pdbx.set_component(pdbx_file, ref_atoms, data_block="test") + cif_file = pdbx.CIFFile() + pdbx.set_component(cif_file, ref_atoms, data_block="test") + file_path = join(tmpdir, "test") + cif_file.write(file_path) + + cif_file = pdbx.CIFFile.read(path) test_atoms = pdbx.get_component( - pdbx_file, use_ideal_coord=use_ideal_coord + cif_file, use_ideal_coord=use_ideal_coord ) assert test_atoms == ref_atoms -def test_get_sequence(): - file = pdbx.PDBxFile.read(join(data_dir("structure"), "5ugo.cif")) - sequences = pdbx.get_sequence(file) - file = pdbx.PDBxFile.read(join(data_dir("structure"), "4gxy.cif")) - sequences += pdbx.get_sequence(file) +@pytest.mark.parametrize("format", ["cif", "bcif"]) +def test_get_sequence(format): + """ + Check if the :func:`get_sequence()` function returns the correct + sequences for a known example. + """ + if format == "cif": + File = pdbx.CIFFile + else: + File = pdbx.BinaryCIFFile + + pdbx_file = File.read(join(data_dir("structure"), f"5ugo.{format}")) + sequences = pdbx.get_sequence(pdbx_file) + pdbx_file = File.read(join(data_dir("structure"), f"4gxy.{format}")) + sequences += pdbx.get_sequence(pdbx_file) assert str(sequences[0]) == "CCGACGGCGCATCAGC" assert type(sequences[0]) is seq.NucleotideSequence assert str(sequences[1]) == "GCTGATGCGCC" @@ -292,3 +323,208 @@ def test_get_sequence(): "CCGGAGTCAGGAAACCTGCCTGCCGTC" ) assert type(sequences[4]) is seq.NucleotideSequence + + +def test_bcif_encoding(): + """ + Check if encoding and subsequent decoding data in a BinaryCIF file + restores the original data. + """ + PDB_ID = "1aki" + + encodings_used = { + encoding: False for encoding in [ + pdbx.ByteArrayEncoding, + pdbx.FixedPointEncoding, + # This encoding is not used in the test file + #pdbx.IntervalQuantizationEncoding, + pdbx.RunLengthEncoding, + pdbx.DeltaEncoding, + pdbx.IntegerPackingEncoding, + pdbx.StringArrayEncoding + ] + } + + bcif_file = pdbx.BinaryCIFFile.read( + join(data_dir("structure"), f"{PDB_ID}.bcif") + ) + for category_name, category in bcif_file[PDB_ID.upper()].items(): + for column_name in category.keys(): + try: + ref_msgpack = category._elements[column_name] + # Remove the identifier, since it is not created in the + # serialization + # (This would be added when the category is serialized) + del ref_msgpack["name"] + + column = category[column_name] + + for enc in column.data.encoding: + encodings_used[type(enc)] = True + if column.mask is not None: + for enc in column.mask.encoding: + encodings_used[type(enc)] = True + test_msgpack = column.serialize() + + assert test_msgpack == ref_msgpack + except: + raise Exception( + f"Encoding failed for '{category_name}.{column_name}'" + ) + + # Check if each encoding was used at least once + # to ensure that the test was thorough + for key, was_used in encodings_used.items(): + try: + assert was_used + except: + raise Exception(f"Encoding {key} was not used") + + +def test_bcif_quantization_encoding(): + """ + As the :class:`IntervalQuantizationEncoding` is not used in the test + file, this test checks if it is capable of encoding and + decoding artificial data. + """ + MIN = 5 + MAX = 42 + NUM_STEPS = 100 + + np.random.seed(0) + ref_data = np.linspace(MIN, MAX, NUM_STEPS) + np.random.shuffle(ref_data) + + encoding = pdbx.IntervalQuantizationEncoding(MIN, MAX, NUM_STEPS) + test_data = encoding.decode(encoding.encode(ref_data)) + + assert test_data.tolist() == approx(ref_data.tolist()) + + +def test_bcif_cif_consistency(): + """ + Check if the decoded data from a BinaryCIF file is consistent with + the equivalent data from the original CIF file. + """ + BLACKLIST = [ + # Has value '15.' in CIF, + # which cannot be converted to into of BCIF + ("reflns", "d_resolution_low") + ] + PDB_ID = "1aki" + + base_path = join(data_dir("structure"), PDB_ID) + cif_file = pdbx.CIFFile.read(base_path + ".cif") + bcif_file = pdbx.BinaryCIFFile.read(base_path + ".bcif") + + cif_block = cif_file.block + bcif_block = bcif_file.block + assert set(cif_block.keys()) == set(bcif_block.keys()) + + for category_name in cif_block.keys(): + cif_category = cif_block[category_name] + bcif_category = bcif_block[category_name] + assert set(cif_category.keys()) == set(bcif_category.keys()) + + for column_name in cif_category.keys(): + if (category_name, column_name) in BLACKLIST: + continue + try: + cif_column = cif_category[column_name] + bcif_column = bcif_category[column_name] + if cif_column.mask is None: + assert bcif_column.mask is None + else: + assert cif_column.mask.array.tolist() \ + == bcif_column.mask.array.tolist() + # In CIF format, all vales are strings + # -> ensure consistency + dtype = bcif_column.data.array.dtype + assert cif_column.as_array(dtype).tolist() \ + == pytest.approx(bcif_column.as_array(dtype).tolist()) + except: + raise Exception( + f"Comparison failed for '{category_name}.{column_name}'" + ) + + +@pytest.mark.parametrize( + "format, create_new_encoding", + [ + ("cif", None), + ("bcif", False), + ("bcif", True), + ] +) +def test_serialization_consistency(format, create_new_encoding): + """ + Check if deserializing data, that was serialized before, is still + the same. + + ``create_new_encoding=True`` tests if the default encodings created + by :class:`BinaryCIFFile` successfully encode and decode the data. + """ + PDB_ID = "1aki" + + path = join(data_dir("structure"), f"{PDB_ID}.{format}") + if format == "cif": + file = pdbx.CIFFile.read(path) + elif format == "bcif": + file = pdbx.BinaryCIFFile.read(path) + + for category_name, ref_category in file.block.items(): + if format == "cif": + test_category = pdbx.CIFCategory.deserialize( + ref_category.serialize() + ) + elif format == "bcif": + # Access each column to force otherwise lazy deserialization + for _ in ref_category.values(): + pass + if create_new_encoding: + ref_category = _clear_encoding(ref_category) + test_category = pdbx.BinaryCIFCategory.deserialize( + ref_category.serialize() + ) + try: + for key in test_category.keys(): + assert ref_category[key] == test_category[key] + except: + raise Exception(f"Comparison failed for '{category_name}.{key}'") + + +def test_legacy_pdbx(): + PDB_ID = "1aki" + + path = join(data_dir("structure"), f"{PDB_ID}.cif") + ref_file = pdbx.CIFFile.read(path) + + test_file = pdbx.PDBxFile.read(path) + assert test_file.get_block_names() == [PDB_ID.upper()] + + for category_name, category in ref_file.block.items(): + test_category_dict = test_file.get_category( + category_name, PDB_ID.upper(), expect_looped=True + ) + for column_name, test_array in test_category_dict.items(): + try: + assert test_array.tolist() \ + == category[column_name].as_array(str).tolist() + except: + raise Exception( + f"Comparison failed for {category_name}.{column_name}" + ) + + +def _clear_encoding(category): + columns = {} + for key, col in category.items(): + # Clearing is done by not specifying an encoding + # in the BinaryCIFData creation + data = pdbx.BinaryCIFData(col.data.array) + if col.mask is not None: + mask = pdbx.BinaryCIFData(col.mask.array) + else: + mask = None + columns[key] = pdbx.BinaryCIFColumn(data, mask) + return pdbx.BinaryCIFCategory(columns) diff --git a/tests/structure/test_residues.py b/tests/structure/test_residues.py index 5a5d07812..c3597a73f 100644 --- a/tests/structure/test_residues.py +++ b/tests/structure/test_residues.py @@ -12,7 +12,7 @@ @pytest.fixture def array(): - return strucio.load_structure(join(data_dir("structure"), "1l2y.mmtf"))[0] + return strucio.load_structure(join(data_dir("structure"), "1l2y.bcif"))[0] def test_apply_residue_wise(array): diff --git a/tests/structure/test_sasa.py b/tests/structure/test_sasa.py index cfd93a145..12827f533 100644 --- a/tests/structure/test_sasa.py +++ b/tests/structure/test_sasa.py @@ -7,7 +7,7 @@ import numpy as np import biotite.structure as struc import biotite.structure.io.pdb as pdb -import biotite.structure.io.mmtf as mmtf +import biotite.structure.io.pdbx as pdbx from ..util import data_dir, cannot_import @@ -20,12 +20,12 @@ @pytest.mark.parametrize("pdb_id", ["1l2y", "1gya"]) def test_single(pdb_id): file_name = join(data_dir("structure"), pdb_id+".pdb") - + # Single atom SASA, compare with MDTraj file = pdb.PDBFile.read(file_name) array = file.get_structure(model=1) sasa = struc.sasa(array, vdw_radii="Single", point_number=5000) - + from biotite.structure.info.radii import _SINGLE_RADII as radii import mdtraj # Use the same atom radii @@ -37,7 +37,7 @@ def test_single(pdb_id): traj, change_radii=radii, n_sphere_points=5000 )[0] * 100 - + # Assert that more than 90% of atoms # have less than 10% SASA difference assert np.count_nonzero( @@ -54,8 +54,8 @@ def test_single(pdb_id): def test_coarse_grained(pdb_id): # Multi atom SASA (ProtOr), compare with single atom SASA # on residue level - file = mmtf.MMTFFile.read(join(data_dir("structure"), pdb_id+".mmtf")) - array = mmtf.get_structure(file, model=1) + file = pdbx.BinaryCIFFile.read(join(data_dir("structure"), pdb_id+".bcif")) + array = pdbx.get_structure(file, model=1) array = array[struc.filter_amino_acids(array)] sasa = struc.apply_residue_wise( array, struc.sasa(array, vdw_radii="ProtOr"), np.nansum diff --git a/tests/structure/test_sse.py b/tests/structure/test_sse.py index ba6bf20b7..2d2964e10 100644 --- a/tests/structure/test_sse.py +++ b/tests/structure/test_sse.py @@ -3,21 +3,21 @@ # information. import glob -from os.path import join, basename, splitext +from os.path import join import numpy as np import pytest import biotite.structure as struc -import biotite.structure.io.mmtf as mmtf +import biotite.structure.io.pdbx as pdbx import biotite.sequence.io.fasta as fasta from ..util import data_dir -def test_sse(): +def test_sse_legacy(): """ Legacy test to assert that refactoring did not change behavior. """ - array = mmtf.get_structure( - mmtf.MMTFFile.read(join(data_dir("structure"), "3o5r.mmtf")), + array = pdbx.get_structure( + pdbx.BinaryCIFFile.read(join(data_dir("structure"), "3o5r.bcif")), model = 1 ) test_sse = struc.annotate_sse(array, "A") @@ -40,25 +40,26 @@ def test_sse(): matches = 0 total = 0 + ref_psea_file = fasta.FastaFile.read( + join(data_dir("structure"), "psea.fasta") + ) - for file_name in glob.glob(join(data_dir("structure"), "*.mmtf")): - - pdb_id = splitext(basename(file_name))[0] + for pdb_id in ref_psea_file: + ref_sse = np.array(list(ref_psea_file[pdb_id])) - atoms = mmtf.get_structure(mmtf.MMTFFile.read(file_name), model=1) + atoms = pdbx.get_structure( + pdbx.BinaryCIFFile.read( + join(data_dir("structure"), f"{pdb_id}.bcif") + ), + model=1 + ) atoms = atoms[struc.filter_canonical_amino_acids(atoms)] if atoms.array_length() == 0: # Structure contains no peptide to annotate SSE for continue atoms = atoms[atoms.chain_id == atoms.chain_id[0]] - - ref_sse = fasta.FastaFile.read( - join(data_dir("structure"), "psea.fasta") - )[pdb_id] - ref_sse = np.array(list(ref_sse)) - test_sse = struc.annotate_sse(atoms) - + assert len(test_sse) == len(ref_sse) matches += np.count_nonzero(test_sse == ref_sse) total += len(ref_sse) @@ -76,8 +77,8 @@ def test_sse_discontinuity(discont_pos): discontinuity at a random location and expect that the SSE in its proximity becomes 'coil'. """ - atoms = mmtf.get_structure( - mmtf.MMTFFile.read(join(data_dir("structure"), "1gya.mmtf")), + atoms = pdbx.get_structure( + pdbx.BinaryCIFFile.read(join(data_dir("structure"), "1gya.bcif")), model=1 ) atoms = atoms[struc.filter_canonical_amino_acids(atoms)] @@ -106,14 +107,14 @@ def test_sse_discontinuity(discont_pos): @pytest.mark.parametrize( - "file_name", glob.glob(join(data_dir("structure"), "*.mmtf")) + "file_name", glob.glob(join(data_dir("structure"), "*.bcif")) ) def test_sse_non_peptide(file_name): """ Test whether only amino acids get SSE annotated. """ - atoms = mmtf.get_structure(mmtf.MMTFFile.read(file_name), model=1) - + atoms = pdbx.get_structure(pdbx.BinaryCIFFile.read(file_name), model=1) + # Special case for PDB 5EIL: # The residue BP5 is an amino acid, but has no CA # -> rename analogous atom diff --git a/tests/structure/test_superimpose.py b/tests/structure/test_superimpose.py index 86f8a07aa..bd9016fb8 100755 --- a/tests/structure/test_superimpose.py +++ b/tests/structure/test_superimpose.py @@ -71,7 +71,7 @@ def test_rotation_matrix(): @pytest.mark.parametrize( "path, coord_only", itertools.product( - glob.glob(join(data_dir("structure"), "*.mmtf")), + glob.glob(join(data_dir("structure"), "*.bcif")), [False, True] ) ) @@ -114,7 +114,7 @@ def test_superimposition_stack(ca_only): (optimally) superimposed onto each other. Then superimpose and expect an improved RMSD. """ - path = join(data_dir("structure"), "1l2y.mmtf") + path = join(data_dir("structure"), "1l2y.bcif") stack = strucio.load_structure(path) fixed = stack[0] mobile = stack[1:] @@ -147,7 +147,7 @@ def test_masked_superimposition(seed): the atom in both models should be 0. """ - path = join(data_dir("structure"), "1l2y.mmtf") + path = join(data_dir("structure"), "1l2y.bcif") fixed = strucio.load_structure(path, model=1) mobile = strucio.load_structure(path, model=2) @@ -175,7 +175,8 @@ def test_masked_superimposition(seed): @pytest.mark.parametrize( - "single_model, single_atom", itertools.product([False, True], [False, True]) + "single_model, single_atom", + itertools.product([False, True], [False, True]) ) def test_input_shapes(single_model, single_atom): """ @@ -183,7 +184,7 @@ def test_input_shapes(single_model, single_atom): even if the input :class:`AtomArrayStack` contains only a single model or a single atom. """ - path = join(data_dir("structure"), "1l2y.mmtf") + path = join(data_dir("structure"), "1l2y.bcif") stack = strucio.load_structure(path) fixed = stack[0] diff --git a/tests/structure/test_trajectory.py b/tests/structure/test_trajectory.py index 24ec5c16d..e4a9a1ba3 100644 --- a/tests/structure/test_trajectory.py +++ b/tests/structure/test_trajectory.py @@ -15,7 +15,6 @@ import biotite.structure.io.tng as tng import biotite.structure.io.dcd as dcd import biotite.structure.io.netcdf as netcdf -import biotite.structure.io.pdbx as pdbx from ..util import data_dir, cannot_import @@ -26,7 +25,7 @@ @pytest.mark.parametrize("format", ["trr", "xtc", "tng", "dcd", "netcdf"]) def test_array_conversion(format): template = strucio.load_structure( - join(data_dir("structure"), "1l2y.mmtf") + join(data_dir("structure"), "1l2y.bcif") )[0] # Add fake box template.box = np.diag([1,2,3]) @@ -73,19 +72,17 @@ def test_array_conversion(format): [None, 3] ) ) -def test_mmtf_consistency(format, start, stop, step, chunk_size): +def test_bcif_consistency(format, start, stop, step, chunk_size): if format == "netcdf" and stop is not None and step is not None: # Currently, there is an inconsistency in in MDTraj's # NetCDFTrajectoryFile class: # In this class the number of frames in the output arrays # is dependent on the 'stride' parameter return - - # MMTF is used as reference for consistency check - # due to higher performance - ref_traj = strucio.load_structure(join(data_dir("structure"), "1l2y.mmtf")) + + ref_traj = strucio.load_structure(join(data_dir("structure"), "1l2y.bcif")) ref_traj = ref_traj[slice(start, stop, step)] - + # Template is first model of the reference template = ref_traj[0] if format == "trr": @@ -104,7 +101,7 @@ def test_mmtf_consistency(format, start, stop, step, chunk_size): ) test_traj = traj_file.get_structure(template) test_traj_time = traj_file.get_time() - + if format not in ["dcd", "netcdf"]: # The time starts at 1.0 and increases by 1.0 each step # -> can be tested against 'range()' function @@ -149,7 +146,7 @@ def test_read_iter(format, start, stop, step, stack_size): # In this class the number of frames in the output arrays # is dependent on the 'stride' parameter return - + if format == "trr": traj_file_cls = trr.TRRFile if format == "xtc": @@ -161,7 +158,7 @@ def test_read_iter(format, start, stop, step, stack_size): if format == "netcdf": traj_file_cls = netcdf.NetCDFFile file_name = join(data_dir("structure"), f"1l2y.{format}") - + traj_file = traj_file_cls.read(file_name, start, stop, step) ref_coord = traj_file.get_coord() ref_box = traj_file.get_box() @@ -176,7 +173,7 @@ def test_read_iter(format, start, stop, step, stack_size): test_coord.append(coord) test_box.append(box) test_time.append(time) - + # Convert list to NumPy array combination_func = np.stack if stack_size is None else np.concatenate test_coord =combination_func(test_coord) @@ -226,9 +223,9 @@ def test_read_iter_structure(format, start, stop, step, stack_size): # In this class the number of frames in the output arrays # is dependent on the 'stride' parameter return - - template = strucio.load_structure(join(data_dir("structure"), "1l2y.mmtf")) - + + template = strucio.load_structure(join(data_dir("structure"), "1l2y.bcif")) + if format == "trr": traj_file_cls = trr.TRRFile if format == "xtc": @@ -240,10 +237,10 @@ def test_read_iter_structure(format, start, stop, step, stack_size): if format == "netcdf": traj_file_cls = netcdf.NetCDFFile file_name = join(data_dir("structure"), f"1l2y.{format}") - + traj_file = traj_file_cls.read(file_name, start, stop, step) ref_traj = traj_file.get_structure(template) - + frames = [frame for frame in traj_file_cls.read_iter_structure( file_name, template, start, stop, step, stack_size=stack_size )] @@ -254,7 +251,7 @@ def test_read_iter_structure(format, start, stop, step, stack_size): else: assert isinstance(frames[0], struc.AtomArrayStack) test_traj = struc.stack(list(itertools.chain(*frames))) - + assert test_traj == ref_traj @@ -307,7 +304,7 @@ def test_write_iter(format, n_models, n_atoms, include_box, include_time): traj_file.set_box(box) traj_file.set_time(time) traj_file.write(ref_file.name) - + traj_file = traj_file_cls.read(ref_file.name) ref_coord = traj_file.get_coord() ref_box = traj_file.get_box() diff --git a/tests/test_doctest.py b/tests/test_doctest.py index 8052e9d33..7cf892ee7 100644 --- a/tests/test_doctest.py +++ b/tests/test_doctest.py @@ -4,7 +4,6 @@ __author__ = "Patrick Kunzmann" -import pkgutil import doctest from os.path import join import tempfile @@ -12,6 +11,7 @@ import numpy as np import pytest import biotite.structure.io as strucio +import biotite.structure as struc from .util import is_not_installed, cannot_import, cannot_connect_to @@ -76,7 +76,7 @@ ), pytest.param( "biotite.structure.graphics", - ["biotite.structure"], + ["biotite.structure"], marks = pytest.mark.skipif( cannot_import("matplotlib"), reason="Matplotlib is not installed" ), @@ -115,7 +115,7 @@ ), pytest.param( "biotite.database.entrez", - [], + [], marks = pytest.mark.skipif( cannot_connect_to(NCBI_URL), reason="NCBI Entrez is not available" ) @@ -143,7 +143,7 @@ ), pytest.param( "biotite.application", - ["biotite.application.clustalo", "biotite.sequence"], + ["biotite.application.clustalo", "biotite.sequence"], marks = pytest.mark.skipif( is_not_installed("clustalo"), reason="Software is not installed" ) @@ -192,7 +192,7 @@ is_not_installed("RNAfold") | is_not_installed("RNAplot"), reason="Software is not installed" ) - ), + ), pytest.param( "biotite.application.dssp", ["biotite.structure"], @@ -229,7 +229,7 @@ def test_doctest(package_name, context_package_names): {attr : getattr(context_package, attr) for attr in dir(context_package)} ) - + # Add fixed names for certain paths globs["path_to_directory"] = tempfile.gettempdir() globs["path_to_structures"] = join(".", "tests", "structure", "data") @@ -237,12 +237,13 @@ def test_doctest(package_name, context_package_names): # Add frequently used modules globs["np"] = np # Add frequently used objects - globs["atom_array_stack"] = strucio.load_structure( - join(".", "tests", "structure", "data", "1l2y.mmtf"), - include_bonds=True + atoms = strucio.load_structure( + join(".", "tests", "structure", "data", "1l2y.bcif"), ) + atoms.bonds = struc.connect_via_residue_names(atoms) + globs["atom_array_stack"] = atoms globs["atom_array"] = globs["atom_array_stack"][0] - + # Adjust NumPy print formatting np.set_printoptions(precision=3, floatmode="maxprec_equal") @@ -253,7 +254,7 @@ def test_doctest(package_name, context_package_names): package = import_module(package_name) runner = doctest.DocTestRunner( verbose = False, - optionflags = + optionflags = doctest.ELLIPSIS | doctest.REPORT_ONLY_FIRST_FAILURE | doctest.NORMALIZE_WHITESPACE