From 93375a50879badfddcd87e7990bad1c67cfa8edd Mon Sep 17 00:00:00 2001 From: "Maarten L. Hekkelman" Date: Sat, 17 Feb 2024 16:03:14 +0100 Subject: [PATCH 1/6] Develop (#54) * - renamed exists to contains - fix compare for ints where item is empty * - checking and optionally dropping ndb_poly_seq_scheme - fix in iterator_proxy * formatting data in reconstruction * Version bump * Attempt to get code compiling on macOS * attempt 2 to build on macOS * Added remove column * Added rename_column Added item_alias Rename columns in reconstruct * macOS... * Fixed serious bug in emplace of both datablock and file. * renaming field and column to item * replace tag with item or item_name * Fix validate pdbx * version bump * atom_site_anisotrop check * - changed compound::is_known_peptide/is_know_base - Add audit_conform only if file is really valid - Added reconstruction code for PDBx * pdb2cif work * gcc diagnostics and clipper * Fixing pdb2cif, and sequence checking * work around bug in old gcc * fix reconstruct sequence * formatting * some small optimisations * Fix url in compound message * Fix operator= for item_handle * Fix operator= for item_handle * new update_value in category * test builds faster now * Use Catch2 version 3 if installed * catch22 --- .gitignore | 3 +- CMakeLists.txt | 52 +- changelog | 9 + include/cif++/category.hpp | 459 +- include/cif++/compound.hpp | 38 +- include/cif++/condition.hpp | 191 +- include/cif++/datablock.hpp | 24 +- include/cif++/item.hpp | 73 +- include/cif++/iterator.hpp | 87 +- include/cif++/model.hpp | 14 +- include/cif++/parser.hpp | 22 +- include/cif++/pdb.hpp | 44 +- include/cif++/point.hpp | 3 + include/cif++/row.hpp | 82 +- include/cif++/text.hpp | 16 +- include/cif++/validate.hpp | 214 +- rsrc/ccd-subset.cif | 92 + src/category.cpp | 522 +- src/compound.cpp | 72 +- src/condition.cpp | 20 +- src/datablock.cpp | 82 +- src/dictionary_parser.cpp | 65 +- src/file.cpp | 15 +- src/item.cpp | 12 +- src/model.cpp | 16 +- src/parser.cpp | 74 +- src/pdb/pdb2cif.cpp | 126 +- src/pdb/pdb2cif_remark_3.cpp | 4 +- src/pdb/reconstruct.cpp | 975 +- src/pdb/validate-pdbx.cpp | 108 +- src/row.cpp | 22 +- src/text.cpp | 163 +- src/validate.cpp | 165 +- test/CMakeLists.txt | 72 + test/format-test.cpp | 3 +- test/model-test.cpp | 2 - test/reconstruct/1cbs-stripped-2.cif | 1234 ++ test/reconstruct/1cbs-stripped.cif | 1234 ++ test/reconstruct/cif2fasta-1cbs_insert.cif | 1492 +++ test/reconstruct/cif2fasta-1cbs_mutate.cif | 1529 +++ .../cif2fasta-1cbs_mutate_extend.cif | 1535 +++ test/reconstruct/phenix.cif | 10486 ++++++++++++++++ test/reconstruction-test.cpp | 62 + test/rename-compound-test.cpp | 2 - test/spinner-test.cpp | 30 +- test/sugar-test.cpp | 2 - test/test-main.cpp | 11 +- test/test-main.hpp | 34 + test/unit-3d-test.cpp | 2 - test/unit-v2-test.cpp | 67 +- test/validate-pdbx-test.cpp | 2 - 51 files changed, 20432 insertions(+), 1231 deletions(-) create mode 100644 test/CMakeLists.txt create mode 100644 test/reconstruct/1cbs-stripped-2.cif create mode 100644 test/reconstruct/1cbs-stripped.cif create mode 100644 test/reconstruct/cif2fasta-1cbs_insert.cif create mode 100644 test/reconstruct/cif2fasta-1cbs_mutate.cif create mode 100644 test/reconstruct/cif2fasta-1cbs_mutate_extend.cif create mode 100644 test/reconstruct/phenix.cif create mode 100644 test/reconstruction-test.cpp diff --git a/.gitignore b/.gitignore index df8946d5..05e37020 100644 --- a/.gitignore +++ b/.gitignore @@ -11,4 +11,5 @@ Testing/ include/cif++/exports.hpp docs/api docs/conf.py -build_ci/ \ No newline at end of file +build_ci/ +data/components.cif diff --git a/CMakeLists.txt b/CMakeLists.txt index 04cb0ca7..b19a4ea8 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -27,7 +27,7 @@ cmake_minimum_required(VERSION 3.16) # set the project name project( libcifpp - VERSION 6.1.0 + VERSION 7.0.0 LANGUAGES CXX) list(PREPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake") @@ -546,55 +546,7 @@ if(NOT PROJECT_IS_TOP_LEVEL) endif() if(BUILD_TESTING) - # We're using the older version 2 of Catch2 - FetchContent_Declare( - Catch2 - GIT_REPOSITORY https://github.com/catchorg/Catch2.git - GIT_TAG v2.13.9) - - FetchContent_MakeAvailable(Catch2) - - list( - APPEND - CIFPP_tests - unit-v2 - unit-3d - format - model - rename-compound - sugar - spinner - validate-pdbx) - - foreach(CIFPP_TEST IN LISTS CIFPP_tests) - set(CIFPP_TEST "${CIFPP_TEST}-test") - set(CIFPP_TEST_SOURCE "${CMAKE_CURRENT_SOURCE_DIR}/test/${CIFPP_TEST}.cpp") - - add_executable( - ${CIFPP_TEST} ${CIFPP_TEST_SOURCE} - "${CMAKE_CURRENT_SOURCE_DIR}/test/test-main.cpp") - - target_link_libraries(${CIFPP_TEST} PRIVATE Threads::Threads cifpp::cifpp - Catch2::Catch2) - target_include_directories(${CIFPP_TEST} PRIVATE "${EIGEN_INCLUDE_DIR}") - - if(MSVC) - # Specify unwind semantics so that MSVC knowns how to handle exceptions - target_compile_options(${CIFPP_TEST} PRIVATE /EHsc) - endif() - - add_custom_target( - "run-${CIFPP_TEST}" - DEPENDS ${CMAKE_CURRENT_BINARY_DIR}/Run${CIFPP_TEST}.touch ${CIFPP_TEST}) - - add_custom_command( - OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/Run${CIFPP_TEST}.touch - COMMAND $ --data-dir - ${CMAKE_CURRENT_SOURCE_DIR}/test) - - add_test(NAME ${CIFPP_TEST} COMMAND $ --data-dir - ${CMAKE_CURRENT_SOURCE_DIR}/test) - endforeach() + add_subdirectory(test) endif() # Optionally install the update scripts for CCD and dictionary files diff --git a/changelog b/changelog index c0811cdc..f1fda103 100644 --- a/changelog +++ b/changelog @@ -1,3 +1,12 @@ +Version 7.0.0 +- Renaming many methods and parameters to be more + consistent with the mmCIF dictionaries. + (Most notably, item used to be called column or + tag sometimes). +- validation_error is now a std::system_error error + value. The exception is gone. +- Added repairSequenceInfo to repair invalid files + Version 6.1.0 - Add formula weight to entity in pdb2cif - Change order of categories inside a datablock to match order in file diff --git a/include/cif++/category.hpp b/include/cif++/category.hpp index 19456633..af9ddeef 100644 --- a/include/cif++/category.hpp +++ b/include/cif++/category.hpp @@ -31,22 +31,22 @@ #include "cif++/condition.hpp" #include "cif++/iterator.hpp" #include "cif++/row.hpp" -#include "cif++/validate.hpp" #include "cif++/text.hpp" +#include "cif++/validate.hpp" #include /** \file category.hpp - * Documentation for the cif::category class - * - * The category class should meet the requirements of Container and - * SequenceContainer. - * - * TODO: implement all of: - * https://en.cppreference.com/w/cpp/named_req/Container - * https://en.cppreference.com/w/cpp/named_req/SequenceContainer - * and more? - */ + * Documentation for the cif::category class + * + * The category class should meet the requirements of Container and + * SequenceContainer. + * + * TODO: implement all of: + * https://en.cppreference.com/w/cpp/named_req/Container + * https://en.cppreference.com/w/cpp/named_req/SequenceContainer + * and more? + */ namespace cif { @@ -61,23 +61,43 @@ namespace cif class duplicate_key_error : public std::runtime_error { public: - /** - * @brief Construct a new duplicate key error object - */ + /** + * @brief Construct a new duplicate key error object + */ duplicate_key_error(const std::string &msg) : std::runtime_error(msg) { } }; +/// @brief A missing_key_error is thrown when an attempt is made +/// to create an index when one of the key items is missing. +class missing_key_error : public std::runtime_error +{ + public: + /** + * @brief Construct a new duplicate key error object + */ + missing_key_error(const std::string &msg, const std::string &key) + : std::runtime_error(msg) + , m_key(key) + { + } + + const std::string &get_key() const noexcept { return m_key; } + + private: + std::string m_key; +}; + /// @brief A multiple_results_error is throw when you request a single /// row using a query but the query contains more than exactly one row. class multiple_results_error : public std::runtime_error { public: - /** - * @brief Construct a new multiple results error object - */ + /** + * @brief Construct a new multiple results error object + */ multiple_results_error() : std::runtime_error("query should have returned exactly one row") { @@ -136,8 +156,16 @@ class category // -------------------------------------------------------------------- const std::string &name() const { return m_name; } ///< Returns the name of the category - iset key_fields() const; ///< Returns the cif::iset of key field names. Retrieved from the @ref category_validator for this category - std::set key_field_indices() const; ///< Returns a set of indices for the key fields. + + [[deprecated("use key_items instead")]] + iset key_fields() const; ///< Returns the cif::iset of key item names. Retrieved from the @ref category_validator for this category + + iset key_items() const; ///< Returns the cif::iset of key item names. Retrieved from the @ref category_validator for this category + + [[deprecated("use key_item_indices instead")]] + std::set key_field_indices() const; ///< Returns a set of indices for the key items. + + std::set key_item_indices() const; ///< Returns a set of indices for the key items. /// @brief Set the validator for this category to @a v /// @param v The category_validator to assign. A nullptr value is allowed. @@ -162,7 +190,7 @@ class category /// @brief Validate links, that means, values in this category should have an /// accompanying value in parent categories. - /// + /// /// @note /// The code makes one exception when validating missing links and that's between /// *atom_site* and a parent *pdbx_poly_seq_scheme* or *entity_poly_seq*. @@ -265,7 +293,7 @@ class category /// Return the theoretical maximum number or rows that can be stored size_t max_size() const { - return std::numeric_limits::max(); // this is a bit optimistic, I guess + return std::numeric_limits::max(); // this is a bit optimistic, I guess } /// Return true if the category is empty @@ -281,12 +309,12 @@ class category using key_type = row_initializer; /// @brief Return a row_handle for the row specified by \a key - /// @param key The value for the key, fields specified in the dictionary should have a value + /// @param key The value for the key, items specified in the dictionary should have a value /// @return The row found in the index, or an undefined row_handle row_handle operator[](const key_type &key); /// @brief Return a const row_handle for the row specified by \a key - /// @param key The value for the key, fields specified in the dictionary should have a value + /// @param key The value for the key, items specified in the dictionary should have a value /// @return The row found in the index, or an undefined row_handle const row_handle operator[](const key_type &key) const { @@ -301,15 +329,15 @@ class category /// @code{.cpp} /// for (const auto &[name, value] : cat.rows("item_name", "item_value")) /// std::cout << name << ": " << value << '\n'; - /// @endcode + /// @endcode /// - /// @tparam Ts The types for the columns requested - /// @param names The names for the columns requested + /// @tparam Ts The types for the items requested + /// @param names The names for the items requested template iterator_proxy rows(Ns... names) const { - static_assert(sizeof...(Ts) == sizeof...(Ns), "The number of column titles should be equal to the number of types to return"); + static_assert(sizeof...(Ts) == sizeof...(Ns), "The number of item names should be equal to the number of types to return"); return iterator_proxy(*this, begin(), { names... }); } @@ -320,19 +348,19 @@ class category /// for (const auto &[name, value] : cat.rows("item_name", "item_value")) /// std::cout << name << ": " << value << '\n'; /// - /// // or in case we only need one column: + /// // or in case we only need one item: /// /// for (int id : cat.rows("id")) /// std::cout << id << '\n'; - /// @endcode + /// @endcode /// - /// @tparam Ts The types for the columns requested - /// @param names The names for the columns requested + /// @tparam Ts The types for the items requested + /// @param names The names for the items requested template iterator_proxy rows(Ns... names) { - static_assert(sizeof...(Ts) == sizeof...(Ns), "The number of column titles should be equal to the number of types to return"); + static_assert(sizeof...(Ts) == sizeof...(Ns), "The number of item names should be equal to the number of types to return"); return iterator_proxy(*this, begin(), { names... }); } @@ -343,7 +371,7 @@ class category /// @code{.cpp} /// for (row_handle rh : cat.find(cif::key("first_name") == "John" and cif::key("last_name") == "Doe")) /// .. // do something with rh - /// @endcode + /// @endcode /// /// @param cond The condition for the query /// @return A special iterator that loops over all elements that match. The iterator can be dereferenced @@ -397,17 +425,17 @@ class category /// @code{.cpp} /// for (const auto &[name, value] : cat.find(cif::key("item_value") > 10, "item_name", "item_value")) /// std::cout << name << ": " << value << '\n'; - /// @endcode + /// @endcode /// /// @param cond The condition for the query - /// @tparam Ts The types for the columns requested - /// @param names The names for the columns requested + /// @tparam Ts The types for the items requested + /// @param names The names for the items requested /// @return A special iterator that loops over all elements that match. template conditional_iterator_proxy find(condition &&cond, Ns... names) { - static_assert(sizeof...(Ts) == sizeof...(Ns), "The number of column titles should be equal to the number of types to return"); + static_assert(sizeof...(Ts) == sizeof...(Ns), "The number of item names should be equal to the number of types to return"); return find(cbegin(), std::move(cond), std::forward(names)...); } @@ -415,14 +443,14 @@ class category /// iterator can be used in a structured binding context. /// /// @param cond The condition for the query - /// @tparam Ts The types for the columns requested - /// @param names The names for the columns requested + /// @tparam Ts The types for the items requested + /// @param names The names for the items requested /// @return A special iterator that loops over all elements that match. template conditional_iterator_proxy find(condition &&cond, Ns... names) const { - static_assert(sizeof...(Ts) == sizeof...(Ns), "The number of column titles should be equal to the number of types to return"); + static_assert(sizeof...(Ts) == sizeof...(Ns), "The number of item names should be equal to the number of types to return"); return find(cbegin(), std::move(cond), std::forward(names)...); } @@ -431,14 +459,14 @@ class category /// /// @param pos Iterator pointing to the location where to start /// @param cond The condition for the query - /// @tparam Ts The types for the columns requested - /// @param names The names for the columns requested + /// @tparam Ts The types for the items requested + /// @param names The names for the items requested /// @return A special iterator that loops over all elements that match. template conditional_iterator_proxy find(const_iterator pos, condition &&cond, Ns... names) { - static_assert(sizeof...(Ts) == sizeof...(Ns), "The number of column titles should be equal to the number of types to return"); + static_assert(sizeof...(Ts) == sizeof...(Ns), "The number of item names should be equal to the number of types to return"); return { *this, pos, std::move(cond), std::forward(names)... }; } @@ -447,14 +475,14 @@ class category /// /// @param pos Iterator pointing to the location where to start /// @param cond The condition for the query - /// @tparam Ts The types for the columns requested - /// @param names The names for the columns requested + /// @tparam Ts The types for the items requested + /// @param names The names for the items requested /// @return A special iterator that loops over all elements that match. template conditional_iterator_proxy find(const_iterator pos, condition &&cond, Ns... names) const { - static_assert(sizeof...(Ts) == sizeof...(Ns), "The number of column titles should be equal to the number of types to return"); + static_assert(sizeof...(Ts) == sizeof...(Ns), "The number of item names should be equal to the number of types to return"); return { *this, pos, std::move(cond), std::forward(names)... }; } @@ -509,30 +537,30 @@ class category return *h.begin(); } - /// @brief Return value for the column named @a column for the single row that + /// @brief Return value for the item named @a item for the single row that /// matches @a cond. Throws @a multiple_results_error if there are is not exactly one row /// @tparam The type to use for the result /// @param cond The condition to search for - /// @param column The name of the column to return the value for + /// @param item The name of the item to return the value for /// @return The value found template - T find1(condition &&cond, const char *column) const + T find1(condition &&cond, std::string_view item) const { - return find1(cbegin(), std::move(cond), column); + return find1(cbegin(), std::move(cond), item); } - /// @brief Return value for the column named @a column for the single row that + /// @brief Return value for the item named @a item for the single row that /// matches @a cond when starting to search at @a pos. /// Throws @a multiple_results_error if there are is not exactly one row /// @tparam The type to use for the result /// @param pos The location to start the search /// @param cond The condition to search for - /// @param column The name of the column to return the value for + /// @param item The name of the item to return the value for /// @return The value found template , int> = 0> - T find1(const_iterator pos, condition &&cond, const char *column) const + T find1(const_iterator pos, condition &&cond, std::string_view item) const { - auto h = find(pos, std::move(cond), column); + auto h = find(pos, std::move(cond), item); if (h.size() != 1) throw multiple_results_error(); @@ -540,18 +568,18 @@ class category return *h.begin(); } - /// @brief Return a value of type std::optional for the column named @a column for the single row that + /// @brief Return a value of type std::optional for the item named @a item for the single row that /// matches @a cond when starting to search at @a pos. /// If the row was not found, an empty value is returned. /// @tparam The type to use for the result /// @param pos The location to start the search /// @param cond The condition to search for - /// @param column The name of the column to return the value for + /// @param item The name of the item to return the value for /// @return The value found, can be empty if no row matches the condition template , int> = 0> - T find1(const_iterator pos, condition &&cond, const char *column) const + T find1(const_iterator pos, condition &&cond, std::string_view item) const { - auto h = find(pos, std::move(cond), column); + auto h = find(pos, std::move(cond), item); if (h.size() > 1) throw multiple_results_error(); @@ -562,34 +590,34 @@ class category return *h.begin(); } - /// @brief Return a std::tuple for the values for the columns named in @a columns + /// @brief Return a std::tuple for the values for the items named in @a items /// for the single row that matches @a cond /// Throws @a multiple_results_error if there are is not exactly one row /// @tparam The types to use for the resulting tuple /// @param cond The condition to search for - /// @param columns The names of the columns to return the value for + /// @param items The names of the items to return the value for /// @return The values found as a single tuple of type std::tuple template > - std::tuple find1(condition &&cond, Cs... columns) const + std::tuple find1(condition &&cond, Cs... items) const { - static_assert(sizeof...(Ts) == sizeof...(Cs), "The number of column titles should be equal to the number of types to return"); - // static_assert(std::is_same_v..., "The column names should be const char"); - return find1(cbegin(), std::move(cond), std::forward(columns)...); + static_assert(sizeof...(Ts) == sizeof...(Cs), "The number of item names should be equal to the number of types to return"); + // static_assert(std::is_same_v..., "The item names should be const char"); + return find1(cbegin(), std::move(cond), std::forward(items)...); } - /// @brief Return a std::tuple for the values for the columns named in @a columns + /// @brief Return a std::tuple for the values for the items named in @a items /// for the single row that matches @a cond when starting to search at @a pos /// Throws @a multiple_results_error if there are is not exactly one row /// @tparam The types to use for the resulting tuple /// @param pos The location to start the search /// @param cond The condition to search for - /// @param columns The names of the columns to return the value for + /// @param items The names of the items to return the value for /// @return The values found as a single tuple of type std::tuple template > - std::tuple find1(const_iterator pos, condition &&cond, Cs... columns) const + std::tuple find1(const_iterator pos, condition &&cond, Cs... items) const { - static_assert(sizeof...(Ts) == sizeof...(Cs), "The number of column titles should be equal to the number of types to return"); - auto h = find(pos, std::move(cond), std::forward(columns)...); + static_assert(sizeof...(Ts) == sizeof...(Cs), "The number of item names should be equal to the number of types to return"); + auto h = find(pos, std::move(cond), std::forward(items)...); if (h.size() != 1) throw multiple_results_error(); @@ -638,74 +666,74 @@ class category return h.empty() ? row_handle{} : *h.begin(); } - /// @brief Return the value for column @a column for the first row that matches condition @a cond + /// @brief Return the value for item @a item for the first row that matches condition @a cond /// @tparam The type of the value to return /// @param cond The condition to search for - /// @param column The column for which the value should be returned + /// @param item The item for which the value should be returned /// @return The value found or a default constructed value if not found template - T find_first(condition &&cond, const char *column) const + T find_first(condition &&cond, std::string_view item) const { - return find_first(cbegin(), std::move(cond), column); + return find_first(cbegin(), std::move(cond), item); } - /// @brief Return the value for column @a column for the first row that matches condition @a cond + /// @brief Return the value for item @a item for the first row that matches condition @a cond /// when starting the search at @a pos /// @tparam The type of the value to return /// @param pos The location to start searching /// @param cond The condition to search for - /// @param column The column for which the value should be returned + /// @param item The item for which the value should be returned /// @return The value found or a default constructed value if not found template - T find_first(const_iterator pos, condition &&cond, const char *column) const + T find_first(const_iterator pos, condition &&cond, std::string_view item) const { - auto h = find(pos, std::move(cond), column); + auto h = find(pos, std::move(cond), item); return h.empty() ? T{} : *h.begin(); } - /// @brief Return a tuple containing the values for the columns @a columns for the first row that matches condition @a cond + /// @brief Return a tuple containing the values for the items @a items for the first row that matches condition @a cond /// @tparam The types of the values to return /// @param cond The condition to search for - /// @param columns The columns for which the values should be returned + /// @param items The items for which the values should be returned /// @return The values found or default constructed values if not found template > - std::tuple find_first(condition &&cond, Cs... columns) const + std::tuple find_first(condition &&cond, Cs... items) const { - static_assert(sizeof...(Ts) == sizeof...(Cs), "The number of column titles should be equal to the number of types to return"); - // static_assert(std::is_same_v..., "The column names should be const char"); - return find_first(cbegin(), std::move(cond), std::forward(columns)...); + static_assert(sizeof...(Ts) == sizeof...(Cs), "The number of item names should be equal to the number of types to return"); + // static_assert(std::is_same_v..., "The item names should be const char"); + return find_first(cbegin(), std::move(cond), std::forward(items)...); } - /// @brief Return a tuple containing the values for the columns @a columns for the first row that matches condition @a cond + /// @brief Return a tuple containing the values for the items @a items for the first row that matches condition @a cond /// when starting the search at @a pos /// @tparam The types of the values to return /// @param pos The location to start searching /// @param cond The condition to search for - /// @param columns The columns for which the values should be returned + /// @param items The items for which the values should be returned /// @return The values found or default constructed values if not found template > - std::tuple find_first(const_iterator pos, condition &&cond, Cs... columns) const + std::tuple find_first(const_iterator pos, condition &&cond, Cs... items) const { - static_assert(sizeof...(Ts) == sizeof...(Cs), "The number of column titles should be equal to the number of types to return"); - auto h = find(pos, std::move(cond), std::forward(columns)...); + static_assert(sizeof...(Ts) == sizeof...(Cs), "The number of item names should be equal to the number of types to return"); + auto h = find(pos, std::move(cond), std::forward(items)...); return h.empty() ? std::tuple{} : *h.begin(); } // -------------------------------------------------------------------- - /// @brief Return the maximum value for column @a column for all rows that match condition @a cond + /// @brief Return the maximum value for item @a item for all rows that match condition @a cond /// @tparam The type of the value to return - /// @param column The column to use for the value + /// @param item The item to use for the value /// @param cond The condition to search for /// @return The value found or the minimal value for the type template , int> = 0> - T find_max(const char *column, condition &&cond) const + T find_max(std::string_view item, condition &&cond) const { T result = std::numeric_limits::min(); - for (auto v : find(std::move(cond), column)) + for (auto v : find(std::move(cond), item)) { if (result < v) result = v; @@ -714,27 +742,27 @@ class category return result; } - /// @brief Return the maximum value for column @a column for all rows + /// @brief Return the maximum value for item @a item for all rows /// @tparam The type of the value to return - /// @param column The column to use for the value + /// @param item The item to use for the value /// @return The value found or the minimal value for the type template , int> = 0> - T find_max(const char *column) const + T find_max(std::string_view item) const { - return find_max(column, all()); + return find_max(item, all()); } - /// @brief Return the minimum value for column @a column for all rows that match condition @a cond + /// @brief Return the minimum value for item @a item for all rows that match condition @a cond /// @tparam The type of the value to return - /// @param column The column to use for the value + /// @param item The item to use for the value /// @param cond The condition to search for /// @return The value found or the maximum value for the type template , int> = 0> - T find_min(const char *column, condition &&cond) const + T find_min(std::string_view item, condition &&cond) const { T result = std::numeric_limits::max(); - for (auto v : find(std::move(cond), column)) + for (auto v : find(std::move(cond), item)) { if (result > v) result = v; @@ -743,20 +771,28 @@ class category return result; } - /// @brief Return the maximum value for column @a column for all rows + /// @brief Return the maximum value for item @a item for all rows /// @tparam The type of the value to return - /// @param column The column to use for the value + /// @param item The item to use for the value /// @return The value found or the maximum value for the type template , int> = 0> - T find_min(const char *column) const + T find_min(std::string_view item) const { - return find_min(column, all()); + return find_min(item, all()); } /// @brief Return whether a row exists that matches condition @a cond /// @param cond The condition to match /// @return True if a row exists - bool exists(condition &&cond) const + [[deprecated("Use contains instead")]] bool exists(condition &&cond) const + { + return contains(std::move(cond)); + } + + /// @brief Return whether a row exists that matches condition @a cond + /// @param cond The condition to match + /// @return True if a row exists + bool contains(condition &&cond) const { bool result = false; @@ -846,7 +882,7 @@ class category // insert_impl(pos, std::move(row)); // } - /// Erase the row pointed to by @a pos and return the iterator to the + /// Erase the row pointed to by @a pos and return the iterator to the /// row following pos. iterator erase(iterator pos); @@ -890,7 +926,7 @@ class category for (auto i = b; i != e; ++i) { // item_value *new_item = this->create_item(*i); - r->append(add_column(i->name()), { i->value() }); + r->append(add_item(i->name()), { i->value() }); } } catch (...) @@ -912,7 +948,6 @@ class category /// result is unique in the context of this category std::string get_unique_id(std::function generator = cif::cif_id_for_number); - /// @brief Generate a new, unique ID based on a string prefix followed by a number /// @param prefix The string prefix /// @return a new unique ID @@ -922,98 +957,201 @@ class category { return prefix + std::to_string(nr + 1); }); } + /// @brief Generate a new, unique value for a item named @a item_name + /// @param item_name The name of the item + /// @return a new unique value + std::string get_unique_value(std::string_view item_name); + // -------------------------------------------------------------------- - /// \brief Update a single column named @a tag in the rows that match \a cond to value \a value + using value_provider_type = std::function; + + /// \brief Update a single item named @a item_name in the rows that match + /// \a cond to values provided by a callback function \a value_provider /// making sure the linked categories are updated according to the link. /// That means, child categories are updated if the links are absolute /// and unique. If they are not, the child category rows are split. - void update_value(condition &&cond, std::string_view tag, std::string_view value) + void update_value(condition &&cond, std::string_view item_name, + value_provider_type &&value_provider) { auto rs = find(std::move(cond)); std::vector rows; std::copy(rs.begin(), rs.end(), std::back_inserter(rows)); - update_value(rows, tag, value); + update_value(rows, item_name, std::move(value_provider)); } - /// \brief Update a single column named @a tag in @a rows to value \a value + /// \brief Update a single item named @a item_name in the rows \a rows + /// to values provided by a callback function \a value_provider /// making sure the linked categories are updated according to the link. /// That means, child categories are updated if the links are absolute /// and unique. If they are not, the child category rows are split. - void update_value(const std::vector &rows, std::string_view tag, std::string_view value); + void update_value(const std::vector &rows, std::string_view item_name, + value_provider_type &&value_provider); + + /// \brief Update a single item named @a item_name in the rows that match \a cond to value \a value + /// making sure the linked categories are updated according to the link. + /// That means, child categories are updated if the links are absolute + /// and unique. If they are not, the child category rows are split. + + void update_value(condition &&cond, std::string_view item_name, std::string_view value) + { + auto rs = find(std::move(cond)); + std::vector rows; + std::copy(rs.begin(), rs.end(), std::back_inserter(rows)); + update_value(rows, item_name, value); + } + + /// \brief Update a single item named @a item_name in @a rows to value \a value + /// making sure the linked categories are updated according to the link. + /// That means, child categories are updated if the links are absolute + /// and unique. If they are not, the child category rows are split. + + void update_value(const std::vector &rows, std::string_view item_name, std::string_view value) + { + update_value(rows, item_name, [value](std::string_view) { return value; }); + } // -------------------------------------------------------------------- - /// \brief Return the index number for \a column_name + // Naming used to be very inconsistent. For backward compatibility, + // the old function names are here as deprecated variants. + /// \brief Return the index number for \a column_name + [[deprecated("Use get_item_ix instead")]] uint16_t get_column_ix(std::string_view column_name) const + { + return get_item_ix(column_name); + } + + /// @brief Return the name for column with index @a ix + /// @param ix The index number + /// @return The name of the column + [[deprecated("use get_item_name instead")]] + std::string_view get_column_name(uint16_t ix) const + { + return get_item_name(ix); + } + + /// @brief Make sure a item with name @a item_name is known and return its index number + /// @param item_name The name of the item + /// @return The index number of the item + [[deprecated("use add_item instead")]] + uint16_t add_column(std::string_view item_name) + { + return add_item(item_name); + } + + /** @brief Remove column name @a colum_name + * @param column_name The column to be removed + */ + [[deprecated("use remove_item instead")]] + void remove_column(std::string_view column_name) + { + remove_item(column_name); + } + + /** @brief Rename column @a from_name to @a to_name */ + [[deprecated("use rename_item instead")]] + void rename_column(std::string_view from_name, std::string_view to_name) + { + rename_item(from_name, to_name); + } + + /// @brief Return whether a column with name @a name exists in this category + /// @param name The name of the column + /// @return True if the column exists + [[deprecated("use has_item instead")]] + bool has_column(std::string_view name) const + { + return has_item(name); + } + + /// @brief Return the cif::iset of columns in this category + [[deprecated("use get_items instead")]] + iset get_columns() const + { + return get_items(); + } + + // -------------------------------------------------------------------- + /// \brief Return the index number for \a item_name + + uint16_t get_item_ix(std::string_view item_name) const { uint16_t result; - for (result = 0; result < m_columns.size(); ++result) + for (result = 0; result < m_items.size(); ++result) { - if (iequals(column_name, m_columns[result].m_name)) + if (iequals(item_name, m_items[result].m_name)) break; } - if (VERBOSE > 0 and result == m_columns.size() and m_cat_validator != nullptr) // validate the name, if it is known at all (since it was not found) + if (VERBOSE > 0 and result == m_items.size() and m_cat_validator != nullptr) // validate the name, if it is known at all (since it was not found) { - auto iv = m_cat_validator->get_validator_for_item(column_name); + auto iv = m_cat_validator->get_validator_for_item(item_name); if (iv == nullptr) - std::cerr << "Invalid name used '" << column_name << "' is not a known column in " + m_name << '\n'; + std::cerr << "Invalid name used '" << item_name << "' is not a known item in " + m_name << '\n'; } return result; } - /// @brief Return the name for column with index @a ix + /// @brief Return the name for item with index @a ix /// @param ix The index number - /// @return The name of the column - std::string_view get_column_name(uint16_t ix) const + /// @return The name of the item + std::string_view get_item_name(uint16_t ix) const { - if (ix >= m_columns.size()) - throw std::out_of_range("column index is out of range"); + if (ix >= m_items.size()) + throw std::out_of_range("item index is out of range"); - return m_columns[ix].m_name; + return m_items[ix].m_name; } - /// @brief Make sure a column with name @a column_name is known and return its index number - /// @param column_name The name of the column - /// @return The index number of the column - uint16_t add_column(std::string_view column_name) + /// @brief Make sure a item with name @a item_name is known and return its index number + /// @param item_name The name of the item + /// @return The index number of the item + uint16_t add_item(std::string_view item_name) { using namespace std::literals; - uint16_t result = get_column_ix(column_name); + uint16_t result = get_item_ix(item_name); - if (result == m_columns.size()) + if (result == m_items.size()) { const item_validator *item_validator = nullptr; if (m_cat_validator != nullptr) { - item_validator = m_cat_validator->get_validator_for_item(column_name); + item_validator = m_cat_validator->get_validator_for_item(item_name); if (item_validator == nullptr) - m_validator->report_error("tag " + std::string(column_name) + " not allowed in category " + m_name, false); + m_validator->report_error( validation_error::item_not_allowed_in_category, m_name, item_name, false); } - m_columns.emplace_back(column_name, item_validator); + m_items.emplace_back(item_name, item_validator); } return result; } - /// @brief Return whether a column with name @a name exists in this category - /// @param name The name of the column - /// @return True if the column exists - bool has_column(std::string_view name) const + /** @brief Remove item name @a colum_name + * @param item_name The item to be removed + */ + void remove_item(std::string_view item_name); + + /** @brief Rename item @a from_name to @a to_name */ + void rename_item(std::string_view from_name, std::string_view to_name); + + /// @brief Return whether a item with name @a name exists in this category + /// @param name The name of the item + /// @return True if the item exists + bool has_item(std::string_view name) const { - return get_column_ix(name) < m_columns.size(); + return get_item_ix(name) < m_items.size(); } - /// @brief Return the cif::iset of columns in this category - iset get_columns() const; + /// @brief Return the cif::iset of items in this category + iset get_items() const; // -------------------------------------------------------------------- @@ -1029,30 +1167,37 @@ class category // -------------------------------------------------------------------- - /// This function returns effectively the list of fully qualified column - /// names, that is category_name + '.' + column_name for each column - std::vector get_tag_order() const; + /// This function returns effectively the list of fully qualified item + /// names, that is category_name + '.' + item_name for each item + [[deprecated("use get_item_order instead")]] + std::vector get_tag_order() const + { + return get_item_order(); + } + + /// This function returns effectively the list of fully qualified item + /// names, that is category_name + '.' + item_name for each item + std::vector get_item_order() const; /// Write the contents of the category to the std::ostream @a os void write(std::ostream &os) const; /// @brief Write the contents of the category to the std::ostream @a os and - /// use @a order as the order of the columns. If @a addMissingColumns is - /// false, columns that do not contain any value will be suppressed + /// use @a order as the order of the items. If @a addMissingItems is + /// false, items that do not contain any value will be suppressed /// @param os The std::ostream to write to - /// @param order The order in which the columns should appear - /// @param addMissingColumns When false, empty columns are suppressed from the output - void write(std::ostream &os, const std::vector &order, bool addMissingColumns = true); + /// @param order The order in which the items should appear + /// @param addMissingItems When false, empty items are suppressed from the output + void write(std::ostream &os, const std::vector &order, bool addMissingItems = true); private: - void write(std::ostream &os, const std::vector &order, bool includeEmptyColumns) const; + void write(std::ostream &os, const std::vector &order, bool includeEmptyItems) const; public: - /// friend function to make it possible to do: /// @code {.cpp} /// std::cout << my_category; - /// @endcode + /// @endcode friend std::ostream &operator<<(std::ostream &os, const category &cat) { cat.write(os); @@ -1060,7 +1205,7 @@ class category } private: - void update_value(row *row, uint16_t column, std::string_view value, bool updateLinked, bool validate = true); + void update_value(row *row, uint16_t item, std::string_view value, bool updateLinked, bool validate = true); void erase_orphans(condition &&cond, category &parent); @@ -1097,12 +1242,12 @@ class category row_handle create_copy(row_handle r); - struct item_column + struct item_entry { std::string m_name; const item_validator *m_validator; - item_column(std::string_view name, const item_validator *validator) + item_entry(std::string_view name, const item_validator *validator) : m_name(name) , m_validator(validator) { @@ -1132,12 +1277,12 @@ class category // -------------------------------------------------------------------- - void swap_item(uint16_t column_ix, row_handle &a, row_handle &b); + void swap_item(uint16_t item_ix, row_handle &a, row_handle &b); // -------------------------------------------------------------------- std::string m_name; - std::vector m_columns; + std::vector m_items; const validator *m_validator = nullptr; const category_validator *m_cat_validator = nullptr; std::vector m_parent_links, m_child_links; diff --git a/include/cif++/compound.hpp b/include/cif++/compound.hpp index d3b0d64f..b98a7aaf 100644 --- a/include/cif++/compound.hpp +++ b/include/cif++/compound.hpp @@ -166,6 +166,12 @@ class compound return m_id == "HOH" or m_id == "H2O" or m_id == "WAT"; } + /** \brief Return whether this compound has a type of either 'peptide linking' or 'L-peptide linking' */ + bool is_peptide() const; + + /** \brief Return whether this compound has a type of either 'DNA linking' or 'RNA linking' */ + bool is_base() const; + char one_letter_code() const { return m_one_letter_code; }; ///< Return the one letter code to use in a canonical sequence. If unknown the value '\0' is returned std::string parent_id() const { return m_parent_id; }; ///< Return the parent id code in case a parent is specified (e.g. MET for MSE) @@ -237,25 +243,53 @@ class compound_factory void pop_dictionary(); /// Return whether @a res_name is a valid and known peptide + [[deprecated("use is_peptide or is_std_peptide instead)")]] bool is_known_peptide(const std::string &res_name) const; /// Return whether @a res_name is a valid and known base + [[deprecated("use is_base or is_std_base instead)")]] bool is_known_base(const std::string &res_name) const; + /// Return whether @a res_name is a peptide + bool is_peptide(std::string_view res_name) const; + + /// Return whether @a res_name is a base + bool is_base(std::string_view res_name) const; + + /// Return whether @a res_name is one of the standard peptides + bool is_std_peptide(std::string_view res_name) const; + + /// Return whether @a res_name is one of the standard bases + bool is_std_base(std::string_view res_name) const; + + /// Return whether @a res_name is a monomer (either base or peptide) + bool is_monomer(std::string_view res_name) const; + + /// Return whether @a res_name is one of the standard bases or peptides + bool is_std_monomer(std::string_view res_name) const + { + return is_std_base(res_name) or is_std_peptide(res_name); + } + + bool is_water(std::string_view res_name) const + { + return res_name == "HOH" or res_name == "H2O" or res_name == "WAT"; + } + /// \brief Create the compound object for \a id /// /// This will create the compound instance for \a id if it doesn't exist already. /// The result is owned by this factory and should not be deleted by the user. /// \param id The compound ID, a three letter code usually /// \result The compound, or nullptr if it could not be created (missing info) - const compound *create(std::string id); + const compound *create(std::string_view id); ~compound_factory(); CIFPP_EXPORT static const std::map kAAMap, ///< Globally accessible static list of the default amino acids kBaseMap; ///< Globally accessible static list of the default bases - void report_missing_compound(const std::string &compound_id); + void report_missing_compound(std::string_view compound_id); private: compound_factory(); diff --git a/include/cif++/condition.hpp b/include/cif++/condition.hpp index b0e2ec56..d72e89dc 100644 --- a/include/cif++/condition.hpp +++ b/include/cif++/condition.hpp @@ -39,17 +39,17 @@ * query you can use to find rows in a @ref cif::category * * Conditions are created as standard C++ expressions. That means - * you can use the standard comparison operators to compare field + * you can use the standard comparison operators to compare item * contents with a value and boolean operators to chain everything * together. * - * To create a query that simply compares one field with one value: + * To create a query that simply compares one item with one value: * * @code {.cpp} * cif::condition c = cif::key("id") == 1; * @endcode * - * That will find rows where the ID field contains the number 1. If + * That will find rows where the ID item contains the number 1. If * using cif::key is a bit too much typing, you can also write: * * @code{.cpp} @@ -64,7 +64,7 @@ * auto c3 = "id"_key == 1 or "id"_key == 2; * @endcode * - * There are some special values you can use. To find rows with field that + * There are some special values you can use. To find rows with item that * do not have a value: * * @code{.cpp} @@ -83,7 +83,7 @@ * auto c6 = cif::all; * @endcode * - * And when you want to search for any column containing the value 'foo': + * And when you want to search for any item containing the value 'foo': * * @code{.cpp} * auto c7 = cif::any == "foo"; @@ -104,31 +104,40 @@ namespace cif /// we declare a function to access its contents /** - * @brief Get the fields that can be used as key in conditions for a category + * @brief Get the items that can be used as key in conditions for a category * - * @param cat The category whose fields to return - * @return iset The set of key field names + * @param cat The category whose items to return + * @return iset The set of key item names */ +[[deprecated("use get_category_items instead")]] iset get_category_fields(const category &cat); /** - * @brief Get the column index for column @a col in category @a cat + * @brief Get the items that can be used as key in conditions for a category + * + * @param cat The category whose items to return + * @return iset The set of key field names + */ +iset get_category_items(const category &cat); + +/** + * @brief Get the item index for item @a col in category @a cat * * @param cat The category - * @param col The name of the column + * @param col The name of the item * @return uint16_t The index */ -uint16_t get_column_ix(const category &cat, std::string_view col); +uint16_t get_item_ix(const category &cat, std::string_view col); /** - * @brief Return whether the column @a col in category @a cat has a primitive type of *uchar* + * @brief Return whether the item @a col in category @a cat has a primitive type of *uchar* * * @param cat The category - * @param col The column name + * @param col The item name * @return true If the primitive type is of type *uchar* * @return false If the primitive type is not of type *uchar* */ -bool is_column_type_uchar(const category &cat, std::string_view col); +bool is_item_type_uchar(const category &cat, std::string_view col); // -------------------------------------------------------------------- // some more templates to be able to do querying @@ -219,7 +228,7 @@ class condition /** * @brief Prepare the condition to be used on category @a c. This will - * take care of setting the correct indices for fields e.g. + * take care of setting the correct indices for items e.g. * * @param c The category this query should act upon */ @@ -305,14 +314,14 @@ namespace detail { struct key_is_empty_condition_impl : public condition_impl { - key_is_empty_condition_impl(const std::string &item_tag) - : m_item_tag(item_tag) + key_is_empty_condition_impl(const std::string &item_name) + : m_item_name(item_name) { } condition_impl *prepare(const category &c) override { - m_item_ix = get_column_ix(c, m_item_tag); + m_item_ix = get_item_ix(c, m_item_name); return this; } @@ -323,23 +332,23 @@ namespace detail void str(std::ostream &os) const override { - os << m_item_tag << " IS NULL"; + os << m_item_name << " IS NULL"; } - std::string m_item_tag; + std::string m_item_name; uint16_t m_item_ix = 0; }; struct key_is_not_empty_condition_impl : public condition_impl { - key_is_not_empty_condition_impl(const std::string &item_tag) - : m_item_tag(item_tag) + key_is_not_empty_condition_impl(const std::string &item_name) + : m_item_name(item_name) { } condition_impl *prepare(const category &c) override { - m_item_ix = get_column_ix(c, m_item_tag); + m_item_ix = get_item_ix(c, m_item_name); return this; } @@ -350,18 +359,18 @@ namespace detail void str(std::ostream &os) const override { - os << m_item_tag << " IS NOT NULL"; + os << m_item_name << " IS NOT NULL"; } - std::string m_item_tag; + std::string m_item_name; uint16_t m_item_ix = 0; }; struct key_equals_condition_impl : public condition_impl { key_equals_condition_impl(item &&i) - : m_item_tag(i.name()) - , m_value(i.value()) + : m_item_name(i.name()) + , m_value(std::forward(i).value()) { } @@ -374,7 +383,7 @@ namespace detail void str(std::ostream &os) const override { - os << m_item_tag << (m_icase ? "^ " : " ") << " == " << m_value; + os << m_item_name << (m_icase ? "^ " : " ") << " == " << m_value; } virtual std::optional single() const override @@ -390,13 +399,13 @@ namespace detail if (m_single_hit.has_value() or ri->m_single_hit.has_value()) return m_single_hit == ri->m_single_hit; else - // watch out, both m_item_ix might be the same while tags might be diffent (in case they both do not exist in the category) - return m_item_ix == ri->m_item_ix and m_value == ri->m_value and m_item_tag == ri->m_item_tag; + // watch out, both m_item_ix might be the same while item_names might be diffent (in case they both do not exist in the category) + return m_item_ix == ri->m_item_ix and m_value == ri->m_value and m_item_name == ri->m_item_name; } return this == rhs; } - std::string m_item_tag; + std::string m_item_name; uint16_t m_item_ix = 0; bool m_icase = false; std::string m_value; @@ -406,7 +415,7 @@ namespace detail struct key_equals_or_empty_condition_impl : public condition_impl { key_equals_or_empty_condition_impl(key_equals_condition_impl *equals) - : m_item_tag(equals->m_item_tag) + : m_item_name(equals->m_item_name) , m_value(equals->m_value) , m_icase(equals->m_icase) , m_single_hit(equals->m_single_hit) @@ -415,8 +424,8 @@ namespace detail condition_impl *prepare(const category &c) override { - m_item_ix = get_column_ix(c, m_item_tag); - m_icase = is_column_type_uchar(c, m_item_tag); + m_item_ix = get_item_ix(c, m_item_name); + m_icase = is_item_type_uchar(c, m_item_name); return this; } @@ -432,7 +441,7 @@ namespace detail void str(std::ostream &os) const override { - os << '(' << m_item_tag << (m_icase ? "^ " : " ") << " == " << m_value << " OR " << m_item_tag << " IS NULL)"; + os << '(' << m_item_name << (m_icase ? "^ " : " ") << " == " << m_value << " OR " << m_item_name << " IS NULL)"; } virtual std::optional single() const override @@ -448,13 +457,13 @@ namespace detail if (m_single_hit.has_value() or ri->m_single_hit.has_value()) return m_single_hit == ri->m_single_hit; else - // watch out, both m_item_ix might be the same while tags might be diffent (in case they both do not exist in the category) - return m_item_ix == ri->m_item_ix and m_value == ri->m_value and m_item_tag == ri->m_item_tag; + // watch out, both m_item_ix might be the same while item_names might be diffent (in case they both do not exist in the category) + return m_item_ix == ri->m_item_ix and m_value == ri->m_value and m_item_name == ri->m_item_name; } return this == rhs; } - std::string m_item_tag; + std::string m_item_name; uint16_t m_item_ix = 0; std::string m_value; bool m_icase = false; @@ -464,8 +473,8 @@ namespace detail struct key_compare_condition_impl : public condition_impl { template - key_compare_condition_impl(const std::string &item_tag, COMP &&comp, const std::string &s) - : m_item_tag(item_tag) + key_compare_condition_impl(const std::string &item_name, COMP &&comp, const std::string &s) + : m_item_name(item_name) , m_compare(std::move(comp)) , m_str(s) { @@ -473,8 +482,8 @@ namespace detail condition_impl *prepare(const category &c) override { - m_item_ix = get_column_ix(c, m_item_tag); - m_icase = is_column_type_uchar(c, m_item_tag); + m_item_ix = get_item_ix(c, m_item_name); + m_icase = is_item_type_uchar(c, m_item_name); return this; } @@ -485,10 +494,10 @@ namespace detail void str(std::ostream &os) const override { - os << m_item_tag << (m_icase ? "^ " : " ") << m_str; + os << m_item_name << (m_icase ? "^ " : " ") << m_str; } - std::string m_item_tag; + std::string m_item_name; uint16_t m_item_ix = 0; bool m_icase = false; std::function m_compare; @@ -497,8 +506,8 @@ namespace detail struct key_matches_condition_impl : public condition_impl { - key_matches_condition_impl(const std::string &item_tag, const std::regex &rx) - : m_item_tag(item_tag) + key_matches_condition_impl(const std::string &item_name, const std::regex &rx) + : m_item_name(item_name) , m_item_ix(0) , mRx(rx) { @@ -506,7 +515,7 @@ namespace detail condition_impl *prepare(const category &c) override { - m_item_ix = get_column_ix(c, m_item_tag); + m_item_ix = get_item_ix(c, m_item_name); return this; } @@ -518,10 +527,10 @@ namespace detail void str(std::ostream &os) const override { - os << m_item_tag << " =~ expression"; + os << m_item_name << " =~ expression"; } - std::string m_item_tag; + std::string m_item_name; uint16_t m_item_ix; std::regex mRx; }; @@ -541,7 +550,7 @@ namespace detail auto &c = r.get_category(); bool result = false; - for (auto &f : get_category_fields(c)) + for (auto &f : get_category_items(c)) { try { @@ -579,7 +588,7 @@ namespace detail auto &c = r.get_category(); bool result = false; - for (auto &f : get_category_fields(c)) + for (auto &f : get_category_items(c)) { try { @@ -864,7 +873,7 @@ inline condition operator or(condition &&a, condition &&b) auto ci = static_cast(a.m_impl); auto ce = static_cast(b.m_impl); - if (ci->m_item_tag == ce->m_item_tag) + if (ci->m_item_name == ce->m_item_name) return condition(new detail::key_equals_or_empty_condition_impl(ci)); } else if (typeid(*b.m_impl) == typeid(detail::key_equals_condition_impl) and @@ -873,7 +882,7 @@ inline condition operator or(condition &&a, condition &&b) auto ci = static_cast(b.m_impl); auto ce = static_cast(a.m_impl); - if (ci->m_item_tag == ce->m_item_tag) + if (ci->m_item_name == ce->m_item_name) return condition(new detail::key_equals_or_empty_condition_impl(ci)); } @@ -887,7 +896,7 @@ inline condition operator or(condition &&a, condition &&b) } /** - * @brief A helper class to make it possible to search for empty fields (NULL) + * @brief A helper class to make it possible to search for empty items (NULL) * * @code{.cpp} * "id"_key == cif::empty_type(); @@ -909,35 +918,45 @@ struct empty_type inline constexpr empty_type null = empty_type(); /** - * @brief Class to use in creating conditions, creates a reference to a field or column + * @brief Class to use in creating conditions, creates a reference to a item or item * */ struct key { /** - * @brief Construct a new key object using @a itemTag as name + * @brief Construct a new key object using @a item_name as name + * + * @param item_name + */ + explicit key(const std::string &item_name) + : m_item_name(item_name) + { + } + + /** + * @brief Construct a new key object using @a item_name as name * - * @param itemTag + * @param item_name */ - explicit key(const std::string &itemTag) - : m_item_tag(itemTag) + explicit key(const char *item_name) + : m_item_name(item_name) { } /** - * @brief Construct a new key object using @a itemTag as name + * @brief Construct a new key object using @a item_name as name * - * @param itemTag + * @param item_name */ - explicit key(const char *itemTag) - : m_item_tag(itemTag) + explicit key(std::string_view item_name) + : m_item_name(item_name) { } key(const key &) = delete; key &operator=(const key &) = delete; - std::string m_item_tag; ///< The column name + std::string m_item_name; ///< The item name }; /** @@ -946,7 +965,7 @@ struct key template condition operator==(const key &key, const T &v) { - return condition(new detail::key_equals_condition_impl({ key.m_item_tag, v })); + return condition(new detail::key_equals_condition_impl({ key.m_item_name, v })); } /** @@ -955,9 +974,9 @@ condition operator==(const key &key, const T &v) inline condition operator==(const key &key, std::string_view value) { if (not value.empty()) - return condition(new detail::key_equals_condition_impl({ key.m_item_tag, value })); + return condition(new detail::key_equals_condition_impl({ key.m_item_name, value })); else - return condition(new detail::key_is_empty_condition_impl(key.m_item_tag)); + return condition(new detail::key_is_empty_condition_impl(key.m_item_name)); } /** @@ -987,8 +1006,8 @@ condition operator>(const key &key, const T &v) s << " > " << v; return condition(new detail::key_compare_condition_impl( - key.m_item_tag, [tag = key.m_item_tag, v](row_handle r, bool icase) - { return r[tag].template compare(v, icase) > 0; }, + key.m_item_name, [item_name = key.m_item_name, v](row_handle r, bool icase) + { return r[item_name].template compare(v, icase) > 0; }, s.str())); } @@ -1002,8 +1021,8 @@ condition operator>=(const key &key, const T &v) s << " >= " << v; return condition(new detail::key_compare_condition_impl( - key.m_item_tag, [tag = key.m_item_tag, v](row_handle r, bool icase) - { return r[tag].template compare(v, icase) >= 0; }, + key.m_item_name, [item_name = key.m_item_name, v](row_handle r, bool icase) + { return r[item_name].template compare(v, icase) >= 0; }, s.str())); } @@ -1017,8 +1036,8 @@ condition operator<(const key &key, const T &v) s << " < " << v; return condition(new detail::key_compare_condition_impl( - key.m_item_tag, [tag = key.m_item_tag, v](row_handle r, bool icase) - { return r[tag].template compare(v, icase) < 0; }, + key.m_item_name, [item_name = key.m_item_name, v](row_handle r, bool icase) + { return r[item_name].template compare(v, icase) < 0; }, s.str())); } @@ -1032,8 +1051,8 @@ condition operator<=(const key &key, const T &v) s << " <= " << v; return condition(new detail::key_compare_condition_impl( - key.m_item_tag, [tag = key.m_item_tag, v](row_handle r, bool icase) - { return r[tag].template compare(v, icase) <= 0; }, + key.m_item_name, [item_name = key.m_item_name, v](row_handle r, bool icase) + { return r[item_name].template compare(v, icase) <= 0; }, s.str())); } @@ -1042,7 +1061,7 @@ condition operator<=(const key &key, const T &v) */ inline condition operator==(const key &key, const std::regex &rx) { - return condition(new detail::key_matches_condition_impl(key.m_item_tag, rx)); + return condition(new detail::key_matches_condition_impl(key.m_item_name, rx)); } /** @@ -1050,7 +1069,7 @@ inline condition operator==(const key &key, const std::regex &rx) */ inline condition operator==(const key &key, const empty_type &) { - return condition(new detail::key_is_empty_condition_impl(key.m_item_tag)); + return condition(new detail::key_is_empty_condition_impl(key.m_item_name)); } /** @@ -1058,20 +1077,20 @@ inline condition operator==(const key &key, const empty_type &) */ inline condition operator!=(const key &key, const empty_type &) { - return condition(new detail::key_is_not_empty_condition_impl(key.m_item_tag)); + return condition(new detail::key_is_not_empty_condition_impl(key.m_item_name)); } /** - * @brief Create a condition to search any column for a value @a v if @a v contains a value + * @brief Create a condition to search any item for a value @a v if @a v contains a value * compare to null if not. */ template condition operator==(const key &key, const std::optional &v) { if (v.has_value()) - return condition(new detail::key_equals_condition_impl({ key.m_item_tag, *v })); + return condition(new detail::key_equals_condition_impl({ key.m_item_name, *v })); else - return condition(new detail::key_is_empty_condition_impl(key.m_item_tag)); + return condition(new detail::key_is_empty_condition_impl(key.m_item_name)); } /** @@ -1089,12 +1108,12 @@ struct any_type /** @endcond */ /** - * @brief A helper for any field constructs + * @brief A helper for any item constructs */ inline constexpr any_type any = any_type{}; /** - * @brief Create a condition to search any column for a value @a v + * @brief Create a condition to search any item for a value @a v */ template condition operator==(const any_type &, const T &v) @@ -1103,7 +1122,7 @@ condition operator==(const any_type &, const T &v) } /** - * @brief Create a condition to search any column for a regular expression @a rx + * @brief Create a condition to search any item for a regular expression @a rx */ inline condition operator==(const any_type &, const std::regex &rx) { @@ -1121,9 +1140,9 @@ inline condition all() namespace literals { /** - * @brief Return a cif::key for the column name @a text + * @brief Return a cif::key for the item name @a text * - * @param text The name of the column + * @param text The name of the item * @param length The length of @a text * @return key The cif::key created */ diff --git a/include/cif++/datablock.hpp b/include/cif++/datablock.hpp index ebf00af0..4c4dc306 100644 --- a/include/cif++/datablock.hpp +++ b/include/cif++/datablock.hpp @@ -106,6 +106,15 @@ class datablock : public std::list */ bool is_valid() const; + /** + * @brief Validates the content of this datablock and all its content + * and updates or removes the audit_conform category to match the result. + * + * @return true If the content is valid + * @return false If the content is not valid + */ + bool is_valid(); + /** * @brief Validates all contained data for valid links between parents and children * as defined in the validator @@ -169,7 +178,16 @@ class datablock : public std::list /** * @brief Get the preferred order of the categories when writing them */ - std::vector get_tag_order() const; + [[deprecated("use get_item_order instead")]] + std::vector get_tag_order() const + { + return get_item_order(); + } + + /** + * @brief Get the preferred order of the categories when writing them + */ + std::vector get_item_order() const; /** * @brief Write out the contents to @a os @@ -177,9 +195,9 @@ class datablock : public std::list void write(std::ostream &os) const; /** - * @brief Write out the contents to @a os using the order defined in @a tag_order + * @brief Write out the contents to @a os using the order defined in @a item_name_order */ - void write(std::ostream &os, const std::vector &tag_order); + void write(std::ostream &os, const std::vector &item_name_order); /** * @brief Friend operator<< to write datablock @a db to std::ostream @a os diff --git a/include/cif++/item.hpp b/include/cif++/item.hpp index 75960695..45925056 100644 --- a/include/cif++/item.hpp +++ b/include/cif++/item.hpp @@ -44,7 +44,7 @@ /** \file item.hpp * * This file contains the declaration of item but also the item_value and item_handle - * These handle the storage of and access to the data for a single data field. + * These handle the storage of and access to the data for a single data item. */ namespace cif @@ -120,8 +120,6 @@ class item if (r.ec != std::errc()) throw std::runtime_error("Could not format number"); - assert(r.ptr >= buffer and r.ptr < buffer + sizeof(buffer)); - *r.ptr = 0; m_value.assign(buffer, r.ptr - buffer); } @@ -141,8 +139,6 @@ class item if (r.ec != std::errc()) throw std::runtime_error("Could not format number"); - assert(r.ptr >= buffer and r.ptr < buffer + sizeof(buffer)); - *r.ptr = 0; m_value.assign(buffer, r.ptr - buffer); } @@ -158,8 +154,6 @@ class item if (r.ec != std::errc()) throw std::runtime_error("Could not format number"); - assert(r.ptr >= buffer and r.ptr < buffer + sizeof(buffer)); - *r.ptr = 0; m_value.assign(buffer, r.ptr - buffer); } @@ -174,12 +168,21 @@ class item /// \brief constructor for an item with name \a name and as /// content value \a value - item(const std::string_view name, const std::string_view value) + item(const std::string_view name, std::string_view value) : m_name(name) , m_value(value) { } + /// \brief constructor for an item with name \a name and as + /// content value \a value + template, int> = 0> + item(const std::string_view name, T &&value) + : m_name(name) + , m_value(std::move(value)) + { + } + /// \brief constructor for an item with name \a name and as /// content the optional value \a value template @@ -219,7 +222,8 @@ class item /** @endcond */ std::string_view name() const { return m_name; } ///< Return the name of the item - std::string_view value() const { return m_value; } ///< Return the value of the item + std::string_view value() const & { return m_value; } ///< Return the value of the item + std::string value() const && { return std::move(m_value); } ///< Return the value of the item /// \brief replace the content of the stored value with \a v void value(std::string_view v) { m_value = v; } @@ -227,10 +231,10 @@ class item /// \brief empty means either null or unknown bool empty() const { return m_value.empty(); } - /// \brief returns true if the field contains '.' + /// \brief returns true if the item contains '.' bool is_null() const { return m_value == "."; } - /// \brief returns true if the field contains '?' + /// \brief returns true if the item contains '?' bool is_unknown() const { return m_value == "?"; } /// \brief the length of the value string @@ -363,8 +367,35 @@ struct item_handle template item_handle &operator=(const T &value) { - item v{ "", value }; - assign_value(v); + assign_value(item{ "", value }.value()); + return *this; + } + + /** + * @brief Assign value @a value to the item referenced + * + * @tparam T Type of the value + * @param value The value + * @return reference to this item_handle + */ + template + item_handle &operator=(T &&value) + { + assign_value(item{ "", std::move(value) }.value()); + return *this; + } + + /** + * @brief Assign value @a value to the item referenced + * + * @tparam T Type of the value + * @param value The value + * @return reference to this item_handle + */ + template + item_handle &operator=(const char (&value)[N]) + { + assign_value(item{ "", std::move(value) }.value()); return *this; } @@ -464,14 +495,14 @@ struct item_handle /** Easy way to test for an empty item */ explicit operator bool() const { return not empty(); } - /// is_null return true if the field contains '.' + /// is_null return true if the item contains '.' bool is_null() const { auto txt = text(); return txt.length() == 1 and txt.front() == '.'; } - /// is_unknown returns true if the field contains '?' + /// is_unknown returns true if the item contains '?' bool is_unknown() const { auto txt = text(); @@ -484,11 +515,11 @@ struct item_handle /** * @brief Construct a new item handle object * - * @param column Column index + * @param item Item index * @param row Reference to the row */ - item_handle(uint16_t column, row_handle &row) - : m_column(column) + item_handle(uint16_t item, row_handle &row) + : m_item_ix(item) , m_row_handle(row) { } @@ -505,10 +536,10 @@ struct item_handle private: item_handle(); - uint16_t m_column; + uint16_t m_item_ix; row_handle &m_row_handle; - void assign_value(const item &value); + void assign_value(std::string_view value); }; // So sad that older gcc implementations of from_chars did not support floats yet... @@ -556,7 +587,7 @@ struct item_handle::item_value_as an auto txt = ref.text(); - if (txt.empty()) + if (ref.empty()) result = 1; else { diff --git a/include/cif++/iterator.hpp b/include/cif++/iterator.hpp index 7b3c3bed..294b0877 100644 --- a/include/cif++/iterator.hpp +++ b/include/cif++/iterator.hpp @@ -90,7 +90,7 @@ class iterator_impl : m_category(rhs.m_category) , m_current(rhs.m_current) , m_value(rhs.m_value) - , m_column_ix(rhs.m_column_ix) + , m_item_ix(rhs.m_item_ix) { } @@ -99,7 +99,7 @@ class iterator_impl : m_category(rhs.m_category) , m_current(const_cast(rhs.m_current)) , m_value(rhs.m_value) - , m_column_ix(rhs.m_column_ix) + , m_item_ix(rhs.m_item_ix) { m_value = get(std::make_index_sequence()); } @@ -108,7 +108,7 @@ class iterator_impl iterator_impl(const iterator_impl &rhs, const std::array &cix) : m_category(rhs.m_category) , m_current(rhs.m_current) - , m_column_ix(cix) + , m_item_ix(cix) { m_value = get(std::make_index_sequence()); } @@ -117,7 +117,7 @@ class iterator_impl { m_category = i.m_category; m_current = i.m_current; - m_column_ix = i.m_column_ix; + m_item_ix = i.m_item_ix; m_value = i.m_value; return *this; } @@ -185,7 +185,7 @@ class iterator_impl if (m_current != nullptr) { row_handle rh{ *m_category, *m_current }; - return tuple_type{ rh[m_column_ix[Is]].template as()... }; + return tuple_type{ rh[m_item_ix[Is]].template as()... }; } return {}; @@ -194,7 +194,7 @@ class iterator_impl category_type *m_category = nullptr; row_type *m_current = nullptr; value_type m_value; - std::array m_column_ix; + std::array m_item_ix; }; /** @@ -348,7 +348,7 @@ class iterator_impl : m_category(rhs.m_category) , m_current(rhs.m_current) , m_value(rhs.m_value) - , m_column_ix(rhs.m_column_ix) + , m_item_ix(rhs.m_item_ix) { } @@ -357,7 +357,7 @@ class iterator_impl : m_category(rhs.m_category) , m_current(const_cast(rhs.m_current)) , m_value(rhs.m_value) - , m_column_ix(rhs.m_column_ix) + , m_item_ix(rhs.m_item_ix) { m_value = get(m_current); } @@ -366,7 +366,7 @@ class iterator_impl iterator_impl(const iterator_impl &rhs, const std::array &cix) : m_category(rhs.m_category) , m_current(rhs.m_current) - , m_column_ix(cix[0]) + , m_item_ix(cix[0]) { m_value = get(); } @@ -375,7 +375,7 @@ class iterator_impl { m_category = i.m_category; m_current = i.m_current; - m_column_ix = i.m_column_ix; + m_item_ix = i.m_item_ix; m_value = i.m_value; return *this; } @@ -442,7 +442,7 @@ class iterator_impl if (m_current != nullptr) { row_handle rh{ *m_category, *m_current }; - return rh[m_column_ix].template as(); + return rh[m_item_ix].template as(); } return {}; @@ -451,7 +451,7 @@ class iterator_impl category_type *m_category = nullptr; row_type *m_current = nullptr; value_type m_value; - uint16_t m_column_ix; + uint16_t m_item_ix; }; // -------------------------------------------------------------------- @@ -482,8 +482,8 @@ class iterator_proxy using iterator = iterator_impl; using row_iterator = iterator_impl; - iterator_proxy(category_type &cat, row_iterator pos, char const *const columns[N]); - iterator_proxy(category_type &cat, row_iterator pos, std::initializer_list columns); + iterator_proxy(category_type &cat, row_iterator pos, char const *const items[N]); + iterator_proxy(category_type &cat, row_iterator pos, std::initializer_list items); iterator_proxy(iterator_proxy &&p); iterator_proxy &operator=(iterator_proxy &&p); @@ -492,8 +492,8 @@ class iterator_proxy iterator_proxy &operator=(const iterator_proxy &) = delete; /** @endcond */ - iterator begin() const { return iterator(m_begin, m_column_ix); } ///< Return the iterator pointing to the first row - iterator end() const { return iterator(m_end, m_column_ix); } ///< Return the iterator pointing past the last row + iterator begin() const { return iterator(m_begin, m_item_ix); } ///< Return the iterator pointing to the first row + iterator end() const { return iterator(m_end, m_item_ix); } ///< Return the iterator pointing past the last row bool empty() const { return m_begin == m_end; } ///< Return true if the range is empty explicit operator bool() const { return not empty(); } ///< Easy way to detect if the range is empty @@ -510,13 +510,13 @@ class iterator_proxy std::swap(m_category, rhs.m_category); std::swap(m_begin, rhs.m_begin); std::swap(m_end, rhs.m_end); - std::swap(m_column_ix, rhs.m_column_ix); + std::swap(m_item_ix, rhs.m_item_ix); } private: category_type *m_category; row_iterator m_begin, m_end; - std::array m_column_ix; + std::array m_item_ix; }; // -------------------------------------------------------------------- @@ -562,22 +562,23 @@ class conditional_iterator_proxy reference operator*() { - return *mBegin; + return *m_begin; } pointer operator->() { - return &*mBegin; + m_current = *m_begin; + return &m_current; } conditional_iterator_impl &operator++() { - while (mBegin != mEnd) + while (m_begin != m_end) { - if (++mBegin == mEnd) + if (++m_begin == m_end) break; - if (m_condition->operator()(mBegin)) + if (m_condition->operator()(m_begin)) break; } @@ -591,18 +592,22 @@ class conditional_iterator_proxy return result; } - bool operator==(const conditional_iterator_impl &rhs) const { return mBegin == rhs.mBegin; } - bool operator!=(const conditional_iterator_impl &rhs) const { return mBegin != rhs.mBegin; } + bool operator==(const conditional_iterator_impl &rhs) const { return m_begin == rhs.m_begin; } + bool operator!=(const conditional_iterator_impl &rhs) const { return m_begin != rhs.m_begin; } + + bool operator==(const row_iterator &rhs) const { return m_begin == rhs; } + bool operator!=(const row_iterator &rhs) const { return m_begin != rhs; } template - bool operator==(const iterator_impl &rhs) const { return mBegin == rhs; } + bool operator==(const iterator_impl &rhs) const { return m_begin == rhs; } template - bool operator!=(const iterator_impl &rhs) const { return mBegin != rhs; } + bool operator!=(const iterator_impl &rhs) const { return m_begin != rhs; } private: - CategoryType *mCat; - base_iterator mBegin, mEnd; + CategoryType *m_cat; + base_iterator m_begin, m_end; + value_type m_current; const condition *m_condition; }; @@ -646,26 +651,26 @@ class conditional_iterator_proxy /** @cond */ template -iterator_proxy::iterator_proxy(Category &cat, row_iterator pos, char const *const columns[N]) +iterator_proxy::iterator_proxy(Category &cat, row_iterator pos, char const *const items[N]) : m_category(&cat) , m_begin(pos) , m_end(cat.end()) { for (uint16_t i = 0; i < N; ++i) - m_column_ix[i] = m_category->get_column_ix(columns[i]); + m_item_ix[i] = m_category->get_item_ix(items[i]); } template -iterator_proxy::iterator_proxy(Category &cat, row_iterator pos, std::initializer_list columns) +iterator_proxy::iterator_proxy(Category &cat, row_iterator pos, std::initializer_list items) : m_category(&cat) , m_begin(pos) , m_end(cat.end()) { - // static_assert(columns.size() == N, "The list of column names should be exactly the same as the list of requested columns"); + // static_assert(items.size() == N, "The list of item names should be exactly the same as the list of requested items"); std::uint16_t i = 0; - for (auto column : columns) - m_column_ix[i++] = m_category->get_column_ix(column); + for (auto item : items) + m_item_ix[i++] = m_category->get_item_ix(item); } // -------------------------------------------------------------------- @@ -673,13 +678,13 @@ iterator_proxy::iterator_proxy(Category &cat, row_iterator pos, template conditional_iterator_proxy::conditional_iterator_impl::conditional_iterator_impl( Category &cat, row_iterator pos, const condition &cond, const std::array &cix) - : mCat(&cat) - , mBegin(pos, cix) - , mEnd(cat.end(), cix) + : m_cat(&cat) + , m_begin(pos, cix) + , m_end(cat.end(), cix) , m_condition(&cond) { if (m_condition == nullptr or m_condition->empty()) - mBegin = mEnd; + m_begin = m_end; } template @@ -702,7 +707,7 @@ conditional_iterator_proxy::conditional_iterator_proxy(Category , mCBegin(pos) , mCEnd(cat.end()) { - static_assert(sizeof...(Ts) == sizeof...(Ns), "Number of column names should be equal to number of requested value types"); + static_assert(sizeof...(Ts) == sizeof...(Ns), "Number of item names should be equal to number of requested value types"); if (m_condition) { @@ -715,7 +720,7 @@ conditional_iterator_proxy::conditional_iterator_proxy(Category mCBegin = mCEnd; uint16_t i = 0; - ((mCix[i++] = m_cat->get_column_ix(names)), ...); + ((mCix[i++] = m_cat->get_item_ix(names)), ...); } template diff --git a/include/cif++/model.hpp b/include/cif++/model.hpp index d2ae1cc2..1d5ff044 100644 --- a/include/cif++/model.hpp +++ b/include/cif++/model.hpp @@ -72,7 +72,7 @@ class structure; * * The class atom is a kind of flyweight class. It can be copied * with low overhead. All data is stored in the underlying mmCIF - * categories but some very often used fields are cached in the + * categories but some very often used items are cached in the * impl. * * It is also possible to have symmetry copies of atoms. They @@ -207,7 +207,7 @@ class atom /// \brief Copy assignement operator atom &operator=(const atom &rhs) = default; - /// \brief Return the field named @a name in the _atom_site category for this atom + /// \brief Return the item named @a name in the _atom_site category for this atom std::string get_property(std::string_view name) const { if (not m_impl) @@ -215,7 +215,7 @@ class atom return m_impl->get_property(name); } - /// \brief Return the field named @a name in the _atom_site category for this atom cast to an int + /// \brief Return the item named @a name in the _atom_site category for this atom cast to an int int get_property_int(std::string_view name) const { if (not m_impl) @@ -223,7 +223,7 @@ class atom return m_impl->get_property_int(name); } - /// \brief Return the field named @a name in the _atom_site category for this atom cast to a float + /// \brief Return the item named @a name in the _atom_site category for this atom cast to a float float get_property_float(std::string_view name) const { if (not m_impl) @@ -231,7 +231,7 @@ class atom return m_impl->get_property_float(name); } - /// \brief Set value for the field named @a name in the _atom_site category to @a value + /// \brief Set value for the item named @a name in the _atom_site category to @a value void set_property(const std::string_view name, const std::string &value) { if (not m_impl) @@ -239,7 +239,7 @@ class atom m_impl->set_property(name, value); } - /// \brief Set value for the field named @a name in the _atom_site category to @a value + /// \brief Set value for the item named @a name in the _atom_site category to @a value template , int> = 0> void set_property(const std::string_view name, const T &value) { @@ -730,7 +730,7 @@ class sugar : public residue /** * @brief Return the sugar number in the glycosylation tree * - * To store the sugar number, the auth_seq_id field has been overloaded + * To store the sugar number, the auth_seq_id item has been overloaded * in the specification. But since a sugar number should be, ehm, a number * and auth_seq_id is specified to contain a string, we do a check here * to see if it really is a number. diff --git a/include/cif++/parser.hpp b/include/cif++/parser.hpp index b1297cd5..8244f513 100644 --- a/include/cif++/parser.hpp +++ b/include/cif++/parser.hpp @@ -143,9 +143,9 @@ class sac_parser enum class CIFToken { - Unknown, + UNKNOWN, - Eof, + END_OF_FILE, DATA, LOOP, @@ -153,24 +153,24 @@ class sac_parser SAVE_, SAVE_NAME, STOP, - Tag, - Value + ITEM_NAME, + VALUE }; static constexpr const char *get_token_name(CIFToken token) { switch (token) { - case CIFToken::Unknown: return "Unknown"; - case CIFToken::Eof: return "Eof"; + case CIFToken::UNKNOWN: return "Unknown"; + case CIFToken::END_OF_FILE: return "Eof"; case CIFToken::DATA: return "DATA"; case CIFToken::LOOP: return "LOOP"; case CIFToken::GLOBAL: return "GLOBAL"; case CIFToken::SAVE_: return "SAVE"; case CIFToken::SAVE_NAME: return "SAVE+name"; case CIFToken::STOP: return "STOP"; - case CIFToken::Tag: return "Tag"; - case CIFToken::Value: return "Value"; + case CIFToken::ITEM_NAME: return "Tag"; + case CIFToken::VALUE: return "Value"; default: return "Invalid token parameter"; } } @@ -267,9 +267,9 @@ class sac_parser QuotedString, QuotedStringQuote, UnquotedString, - Tag, - TextField, - TextFieldNL, + ItemName, + TextItem, + TextItemNL, Reserved, Value }; diff --git a/include/cif++/pdb.hpp b/include/cif++/pdb.hpp index a73e4196..23843b69 100644 --- a/include/cif++/pdb.hpp +++ b/include/cif++/pdb.hpp @@ -28,6 +28,8 @@ #include "cif++/file.hpp" +#include + /** * @file pdb.hpp * @@ -107,9 +109,10 @@ inline void write(const std::filesystem::path &p, const file &f) * * \param file The cif::file that hopefully contains some valid data * \param dictionary The mmcif dictionary to use + * \result Returns true if the resulting file is valid */ -void reconstruct_pdbx(file &pdbx_file, std::string_view dictionary = "mmcif_pdbx"); +bool reconstruct_pdbx(file &pdbx_file, std::string_view dictionary = "mmcif_pdbx"); /** \brief This is an extension to cif::validator, use the logic in common * PDBx files to see if the file is internally consistent. @@ -119,6 +122,8 @@ void reconstruct_pdbx(file &pdbx_file, std::string_view dictionary = "mmcif_pdbx * atom_site -> pdbx_poly_seq_scheme -> entity_poly_seq -> entity_poly -> entity * * Use the common \ref cif::VERBOSE flag to turn on diagnostic messages. + * + * This function throws a std::system_error in case of an error * * \param file The input file * \param dictionary The mmcif dictionary to use @@ -127,6 +132,43 @@ void reconstruct_pdbx(file &pdbx_file, std::string_view dictionary = "mmcif_pdbx bool is_valid_pdbx_file(const file &pdbx_file, std::string_view dictionary = "mmcif_pdbx"); +/** \brief This is an extension to cif::validator, use the logic in common + * PDBx files to see if the file is internally consistent. + * + * This function for now checks if the following categories are consistent: + * + * atom_site -> pdbx_poly_seq_scheme -> entity_poly_seq -> entity_poly -> entity + * + * Use the common \ref cif::VERBOSE flag to turn on diagnostic messages. + * + * The dictionary is assumed to be specified in the file or to be the + * default mmcif_pdbx.dic dictionary. + * + * \param file The input file + * \param ec The error_code in case something was wrong + * \result Returns true if the file was valid and consistent + */ + +bool is_valid_pdbx_file(const file &pdbx_file, std::error_code &ec); + +/** \brief This is an extension to cif::validator, use the logic in common + * PDBx files to see if the file is internally consistent. + * + * This function for now checks if the following categories are consistent: + * + * atom_site -> pdbx_poly_seq_scheme -> entity_poly_seq -> entity_poly -> entity + * + * Use the common \ref cif::VERBOSE flag to turn on diagnostic messages. + * + * \param file The input file + * \param dictionary The dictionary to use + * \param ec The error_code in case something was wrong + * \result Returns true if the file was valid and consistent + */ + +bool is_valid_pdbx_file(const file &pdbx_file, std::string_view dictionary, + std::error_code &ec); + // -------------------------------------------------------------------- // Other I/O related routines diff --git a/include/cif++/point.hpp b/include/cif++/point.hpp index 978d5e17..e119dc3f 100644 --- a/include/cif++/point.hpp +++ b/include/cif++/point.hpp @@ -35,7 +35,10 @@ #if __has_include() #define HAVE_LIBCLIPPER 1 +#pragma GCC diagnostic push +#pragma GCC diagnostic ignored "-Wignored-qualifiers" #include +#pragma GCC diagnostic pop #endif /** \file point.hpp diff --git a/include/cif++/row.hpp b/include/cif++/row.hpp index f93debe4..c7e07f91 100644 --- a/include/cif++/row.hpp +++ b/include/cif++/row.hpp @@ -51,7 +51,7 @@ * std::string name = rh["label_atom_id"].as(); * * // by index: - * uint16_t ix = atom_site.get_column_ix("label_atom_id"); + * uint16_t ix = atom_site.get_item_ix("label_atom_id"); * assert(rh[ix].as &&columns) + get_row_result(const row_handle &r, std::array &&items) : m_row(r) - , m_columns(std::move(columns)) + , m_items(std::move(items)) { } const item_handle operator[](uint16_t ix) const { - return m_row[m_columns[ix]]; + return m_row[m_items[ix]]; } template = 0> @@ -107,11 +107,11 @@ namespace detail template std::tuple get(std::index_sequence) const { - return std::tuple{ m_row[m_columns[Is]].template as()... }; + return std::tuple{ m_row[m_items[Is]].template as()... }; } const row_handle &m_row; - std::array m_columns; + std::array m_items; }; // we want to be able to tie some variables to a get_row_result, for this we use tiewraps @@ -244,70 +244,70 @@ class row_handle return not empty(); } - /// \brief return a cif::item_handle to the item in column @a column_ix - item_handle operator[](uint16_t column_ix) + /// \brief return a cif::item_handle to the item in item @a item_ix + item_handle operator[](uint16_t item_ix) { - return empty() ? item_handle::s_null_item : item_handle(column_ix, *this); + return empty() ? item_handle::s_null_item : item_handle(item_ix, *this); } - /// \brief return a const cif::item_handle to the item in column @a column_ix - const item_handle operator[](uint16_t column_ix) const + /// \brief return a const cif::item_handle to the item in item @a item_ix + const item_handle operator[](uint16_t item_ix) const { - return empty() ? item_handle::s_null_item : item_handle(column_ix, const_cast(*this)); + return empty() ? item_handle::s_null_item : item_handle(item_ix, const_cast(*this)); } - /// \brief return a cif::item_handle to the item in the column named @a column_name - item_handle operator[](std::string_view column_name) + /// \brief return a cif::item_handle to the item in the item named @a item_name + item_handle operator[](std::string_view item_name) { - return empty() ? item_handle::s_null_item : item_handle(add_column(column_name), *this); + return empty() ? item_handle::s_null_item : item_handle(add_item(item_name), *this); } - /// \brief return a const cif::item_handle to the item in the column named @a column_name - const item_handle operator[](std::string_view column_name) const + /// \brief return a const cif::item_handle to the item in the item named @a item_name + const item_handle operator[](std::string_view item_name) const { - return empty() ? item_handle::s_null_item : item_handle(get_column_ix(column_name), const_cast(*this)); + return empty() ? item_handle::s_null_item : item_handle(get_item_ix(item_name), const_cast(*this)); } /// \brief Return an object that can be used in combination with cif::tie - /// to assign the values for the columns @a columns + /// to assign the values for the items @a items template - auto get(C... columns) const + auto get(C... items) const { - return detail::get_row_result(*this, { get_column_ix(columns)... }); + return detail::get_row_result(*this, { get_item_ix(items)... }); } - /// \brief Return a tuple of values of types @a Ts for the columns @a columns + /// \brief Return a tuple of values of types @a Ts for the items @a items template = 0> - std::tuple get(C... columns) const + std::tuple get(C... items) const { - return detail::get_row_result(*this, { get_column_ix(columns)... }); + return detail::get_row_result(*this, { get_item_ix(items)... }); } - /// \brief Get the value of column @a column cast to type @a T + /// \brief Get the value of item @a item cast to type @a T template - T get(const char *column) const + T get(const char *item) const { - return operator[](get_column_ix(column)).template as(); + return operator[](get_item_ix(item)).template as(); } - /// \brief Get the value of column @a column cast to type @a T + /// \brief Get the value of item @a item cast to type @a T template - T get(std::string_view column) const + T get(std::string_view item) const { - return operator[](get_column_ix(column)).template as(); + return operator[](get_item_ix(item)).template as(); } - /// \brief assign each of the columns named in @a values to their respective value + /// \brief assign each of the items named in @a values to their respective value void assign(const std::vector &values) { for (auto &value : values) assign(value, true); } - /** \brief assign the value @a value to the column named @a name + /** \brief assign the value @a value to the item named @a name * * If updateLinked it true, linked records are updated as well. - * That means that if column @a name is part of the link definition + * That means that if item @a name is part of the link definition * and the link results in a linked record in another category * this record in the linked category is updated as well. * @@ -317,13 +317,13 @@ class row_handle void assign(std::string_view name, std::string_view value, bool updateLinked, bool validate = true) { - assign(add_column(name), value, updateLinked, validate); + assign(add_item(name), value, updateLinked, validate); } - /** \brief assign the value @a value to column at index @a column + /** \brief assign the value @a value to item at index @a item * * If updateLinked it true, linked records are updated as well. - * That means that if column @a column is part of the link definition + * That means that if item @a item is part of the link definition * and the link results in a linked record in another category * this record in the linked category is updated as well. * @@ -331,7 +331,7 @@ class row_handle * checked to see if it conforms to the rules defined in the dictionary */ - void assign(uint16_t column, std::string_view value, bool updateLinked, bool validate = true); + void assign(uint16_t item, std::string_view value, bool updateLinked, bool validate = true); /// \brief compare two rows bool operator==(const row_handle &rhs) const { return m_category == rhs.m_category and m_row == rhs.m_row; } @@ -340,10 +340,10 @@ class row_handle bool operator!=(const row_handle &rhs) const { return m_category != rhs.m_category or m_row != rhs.m_row; } private: - uint16_t get_column_ix(std::string_view name) const; - std::string_view get_column_name(uint16_t ix) const; + uint16_t get_item_ix(std::string_view name) const; + std::string_view get_item_name(uint16_t ix) const; - uint16_t add_column(std::string_view name); + uint16_t add_item(std::string_view name); row *get_row() { @@ -360,7 +360,7 @@ class row_handle assign(i.name(), i.value(), updateLinked); } - void swap(uint16_t column, row_handle &r); + void swap(uint16_t item, row_handle &r); category *m_category = nullptr; row *m_row = nullptr; diff --git a/include/cif++/text.hpp b/include/cif++/text.hpp index e9e5011e..486dc32b 100644 --- a/include/cif++/text.hpp +++ b/include/cif++/text.hpp @@ -317,7 +317,7 @@ inline char tolower(int ch) // -------------------------------------------------------------------- -/** \brief return a tuple consisting of the category and item name for @a tag +/** \brief return a tuple consisting of the category and item name for @a item_name * * The category name is stripped of its leading underscore character. * @@ -325,7 +325,19 @@ inline char tolower(int ch) * cif 1.0 formatted data. */ -std::tuple split_tag_name(std::string_view tag); +[[deprecated("use split_item_name instead")]] +std::tuple split_tag_name(std::string_view item_name); + + +/** \brief return a tuple consisting of the category and item name for @a item_name + * + * The category name is stripped of its leading underscore character. + * + * If no dot character was found, the category name is empty. That's for + * cif 1.0 formatted data. + */ + +std::tuple split_item_name(std::string_view item_name); // -------------------------------------------------------------------- diff --git a/include/cif++/validate.hpp b/include/cif++/validate.hpp index f14f39fe..5a502837 100644 --- a/include/cif++/validate.hpp +++ b/include/cif++/validate.hpp @@ -28,9 +28,11 @@ #include "cif++/text.hpp" +#include #include #include #include +#include #include /** @@ -49,27 +51,148 @@ namespace cif struct category_validator; // -------------------------------------------------------------------- +// New: error_code /** - * @brief The exception thrown when a validation error occurs + * @enum validation_error * + * @brief A stronly typed class containing the error codes reported by @ref cif::validator and friends */ -class validation_error : public std::exception +enum class validation_error +{ + value_does_not_match_rx = 1, /**< The value of an item does not conform to the regular expression specified for it */ + value_is_not_in_enumeration_list, /**< The value of an item is not in the list of values allowed */ + not_a_known_primitive_type, /**< The type is not a known primitive type */ + undefined_category, /**< Category has no definition in the dictionary */ + unknown_item, /**< The item is not defined to be part of the category */ + incorrect_item_validator, /**< Incorrectly specified validator for item */ + missing_mandatory_items, /**< Missing mandatory items */ + missing_key_items, /**< An index could not be constructed due to missing key items */ + item_not_allowed_in_category, /**< Requested item allowed in category according to dictionary */ + empty_file, /**< The file contains no datablocks */ + empty_datablock, /**< The datablock contains no categories */ + empty_category, /**< The category is empty */ + not_valid_pdbx, /**< The file is not a valid PDBx file */ +}; +/** + * @brief The implementation for @ref validation_category error messages + * + */ +class validation_category_impl : public std::error_category { public: - /// @brief Constructor - validation_error(const std::string &msg); + /** + * @brief User friendly name + * + * @return const char* + */ - /// @brief Constructor - validation_error(const std::string &cat, const std::string &item, - const std::string &msg); + const char *name() const noexcept override + { + return "cif::validation"; + } + + /** + * @brief Provide the error message as a string for the error code @a ev + * + * @param ev The error code + * @return std::string + */ + + std::string message(int ev) const override + { + switch (static_cast(ev)) + { + case validation_error::value_does_not_match_rx: + return "Value in item does not match regular expression"; + case validation_error::value_is_not_in_enumeration_list: + return "Value is not in the enumerated list of valid values"; + case validation_error::not_a_known_primitive_type: + return "The type is not a known primitive type"; + case validation_error::undefined_category: + return "Category has no definition in the dictionary"; + case validation_error::unknown_item: + return "Item is not defined to be part of the category"; + case validation_error::incorrect_item_validator: + return "Incorrectly specified validator for item"; + case validation_error::missing_mandatory_items: + return "Missing mandatory items"; + case validation_error::missing_key_items: + return "An index could not be constructed due to missing key items"; + case validation_error::item_not_allowed_in_category: + return "Requested item allowed in category according to dictionary"; + case validation_error::empty_file: + return "The file contains no datablocks"; + case validation_error::empty_datablock: + return "The datablock contains no categories"; + case validation_error::empty_category: + return "The category is empty"; + case validation_error::not_valid_pdbx: + return "The file is not a valid PDBx file"; + + default: + assert(false); + return "unknown error code"; + } + } + + /** + * @brief Return whether two error codes are equivalent, always false in this case + * + */ + + bool equivalent(const std::error_code & /*code*/, int /*condition*/) const noexcept override + { + return false; + } +}; + +/** + * @brief Return the implementation for the validation_category + * + * @return std::error_category& + */ +inline std::error_category &validation_category() +{ + static validation_category_impl instance; + return instance; +} + +inline std::error_code make_error_code(validation_error e) +{ + return std::error_code(static_cast(e), validation_category()); +} + +inline std::error_condition make_error_condition(validation_error e) +{ + return std::error_condition(static_cast(e), validation_category()); +} - /// @brief The description of the error - const char *what() const noexcept { return m_msg.c_str(); } +// -------------------------------------------------------------------- + +class validation_exception : public std::runtime_error +{ + public: + validation_exception(validation_error err) + : validation_exception(make_error_code(err)) + { + } + + validation_exception(validation_error err, std::string_view category) + : validation_exception(make_error_code(err), category) + { + } - /// @cond - std::string m_msg; - /// @endcond + validation_exception(validation_error err, std::string_view category, std::string_view item) + : validation_exception(make_error_code(err), category, item) + { + } + + validation_exception(std::error_code ec); + + validation_exception(std::error_code ec, std::string_view category); + + validation_exception(std::error_code ec, std::string_view category, std::string_view item); }; // -------------------------------------------------------------------- @@ -85,6 +208,9 @@ enum class DDL_PrimitiveType /// @brief Return the DDL_PrimitiveType encoded in @a s DDL_PrimitiveType map_to_primitive_type(std::string_view s); +/// @brief Return the DDL_PrimitiveType encoded in @a s, error reporting variant +DDL_PrimitiveType map_to_primitive_type(std::string_view s, std::error_code &ec) noexcept; + struct regex_impl; /** @@ -146,6 +272,26 @@ struct type_validator int compare(std::string_view a, std::string_view b) const; }; +/** @brief Item alias, items can be renamed over time + */ + +struct item_alias +{ + item_alias(const std::string &alias_name, const std::string &dictionary, const std::string &version) + : m_name(alias_name) + , m_dict(dictionary) + , m_vers(version) + { + } + + item_alias(const item_alias &) = default; + item_alias &operator=(const item_alias &) = default; + + std::string m_name; ///< The alias_name + std::string m_dict; ///< The dictionary in which it was known + std::string m_vers; ///< The version of the dictionary +}; + /** * @brief An item_validator binds a type_validator to an item in * a category along with other information found in the dictionary. @@ -157,28 +303,32 @@ struct type_validator */ struct item_validator { - std::string m_tag; ///< The item name + std::string m_item_name; ///< The item name bool m_mandatory; ///< Flag indicating this item is mandatory const type_validator *m_type; ///< The type for this item cif::iset m_enums; ///< If filled, the set of allowed values std::string m_default; ///< If filled, a default value for this item category_validator *m_category = nullptr; ///< The category_validator this item_validator belongs to + std::vector m_aliases; ///< The aliases for this item /// @brief Compare based on the name bool operator<(const item_validator &rhs) const { - return icompare(m_tag, rhs.m_tag) < 0; + return icompare(m_item_name, rhs.m_item_name) < 0; } /// @brief Compare based on the name bool operator==(const item_validator &rhs) const { - return iequals(m_tag, rhs.m_tag); + return iequals(m_item_name, rhs.m_item_name); } /// @brief Validate the value in @a value for this item - /// Will throw a validation_error exception if it fails + /// Will throw a std::system_error exception if it fails void operator()(std::string_view value) const; + + /// @brief A more gentle version of value validation + bool validate_value(std::string_view value, std::error_code &ec) const noexcept; }; /** @@ -191,8 +341,8 @@ struct category_validator { std::string m_name; ///< The name of the category std::vector m_keys; ///< The list of items that make up the key - cif::iset m_groups; ///< The category groups this category belongs to - cif::iset m_mandatory_fields; ///< The mandatory fields for this category + cif::iset m_groups; ///< The category groups this category belongs to + cif::iset m_mandatory_items; ///< The mandatory items for this category std::set m_item_validators; ///< The item validators for the items in this category /// @brief return true if this category sorts before @a rhs @@ -202,10 +352,13 @@ struct category_validator } /// @brief Add item_validator @a v to the list of item validators - void addItemValidator(item_validator &&v); + void add_item_validator(item_validator &&v); - /// @brief Return the item_validator for item @a tag, may return nullptr - const item_validator *get_validator_for_item(std::string_view tag) const; + /// @brief Return the item_validator for item @a item_name, may return nullptr + const item_validator *get_validator_for_item(std::string_view item_name) const; + + /// @brief Return the item_validator for an item that has as alias name @a item_name, may return nullptr + const item_validator *get_validator_for_aliased_item(std::string_view item_name) const; }; /** @@ -284,7 +437,24 @@ class validator std::vector get_links_for_child(std::string_view category) const; /// @brief Bottleneck function to report an error in validation - void report_error(const std::string &msg, bool fatal) const; + void report_error(validation_error err, bool fatal = true) const + { + report_error(make_error_code(err), fatal); + } + + /// @brief Bottleneck function to report an error in validation + void report_error(std::error_code ec, bool fatal = true) const; + + /// @brief Bottleneck function to report an error in validation + void report_error(validation_error err, std::string_view category, + std::string_view item, bool fatal = true) const + { + report_error(make_error_code(err), category, item, fatal); + } + + /// @brief Bottleneck function to report an error in validation + void report_error(std::error_code ec, std::string_view category, + std::string_view item, bool fatal = true) const; const std::string &name() const { return m_name; } ///< Get the name of this validator void set_name(const std::string &name) { m_name = name; } ///< Set the name of this validator diff --git a/rsrc/ccd-subset.cif b/rsrc/ccd-subset.cif index 8e6dab57..43b1d5d5 100644 --- a/rsrc/ccd-subset.cif +++ b/rsrc/ccd-subset.cif @@ -2712,4 +2712,96 @@ _pdbx_chem_comp_audit.processing_site HIS "Create component" 1999-07-08 EBI HIS "Modify descriptor" 2011-06-04 RCSB # +data_HOH +# +_chem_comp.id HOH +_chem_comp.name WATER +_chem_comp.type NON-POLYMER +_chem_comp.pdbx_type HETAS +_chem_comp.formula "H2 O" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 1999-07-08 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces MTO +_chem_comp.formula_weight 18.015 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code HOH +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 1NHE +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB +# # +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_model_Cartn_x_ideal +_chem_comp_atom.pdbx_model_Cartn_y_ideal +_chem_comp_atom.pdbx_model_Cartn_z_ideal +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +HOH O O O 0 1 N N N -23.107 18.401 -21.626 -0.064 0.000 0.000 O HOH 1 +HOH H1 1H H 0 1 N N N -22.157 18.401 -21.626 0.512 0.000 -0.776 H1 HOH 2 +HOH H2 2H H 0 1 N N N -23.424 18.401 -20.730 0.512 0.000 0.776 H2 HOH 3 +# # +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 +HOH O H1 SING N N 1 +HOH O H2 SING N N 2 +# # +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +HOH SMILES ACDLabs 10.04 O +HOH SMILES_CANONICAL CACTVS 3.341 O +HOH SMILES CACTVS 3.341 O +HOH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O +HOH SMILES "OpenEye OEToolkits" 1.5.0 O +HOH InChI InChI 1.03 InChI=1S/H2O/h1H2 +HOH InChIKey InChI 1.03 XLYOFNOQVPJJNP-UHFFFAOYSA-N +# # +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +HOH "SYSTEMATIC NAME" ACDLabs 10.04 water +HOH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 oxidane +# # +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +HOH "Create component" 1999-07-08 RCSB +HOH "Modify descriptor" 2011-06-04 RCSB +## diff --git a/src/category.cpp b/src/category.cpp index 5f1a324d..cf632ef6 100644 --- a/src/category.cpp +++ b/src/category.cpp @@ -33,7 +33,7 @@ #include // TODO: Find out what the rules are exactly for linked items, the current implementation -// is inconsistent. It all depends whether a link is satified if a field taking part in the +// is inconsistent. It all depends whether a link is satified if a item taking part in the // set of linked items is null at one side and not null in the other. namespace cif @@ -52,7 +52,7 @@ class row_comparator for (auto &k : cv->m_keys) { - uint16_t ix = cat.add_column(k); + uint16_t ix = cat.add_item(k); auto iv = cv->get_validator_for_item(k); if (iv == nullptr) @@ -111,7 +111,7 @@ class row_comparator if (d != 0) break; - + ++ai; } @@ -300,7 +300,7 @@ class category_index return h; } - // Fix m_next fields for rows in order of this index + // Fix m_next items for rows in order of this index entry *reorder(entry *e) { auto result = e; @@ -356,11 +356,12 @@ row *category_index::find_by_value(const category &cat, row_initializer k) const // sort the values in k first row_initializer k2; - for (auto &f : cat.key_field_indices()) + for (auto &f : cat.key_item_indices()) { - auto fld = cat.get_column_name(f); + auto fld = cat.get_item_name(f); - auto ki = find_if(k.begin(), k.end(), [&fld](auto &i) { return i.name() == fld; }); + auto ki = find_if(k.begin(), k.end(), [&fld](auto &i) + { return i.name() == fld; }); if (ki == k.end()) k2.emplace_back(fld, ""); else @@ -403,7 +404,7 @@ category_index::entry *category_index::insert(category &cat, entry *h, row *v) row_handle rh(cat, *v); std::ostringstream os; - for (auto col : cat.key_fields()) + for (auto col : cat.key_items()) { if (rh[col]) os << col << ": " << std::quoted(rh[col].text()) << "; "; @@ -507,7 +508,7 @@ category::category(std::string_view name) category::category(const category &rhs) : m_name(rhs.m_name) - , m_columns(rhs.m_columns) + , m_items(rhs.m_items) , m_cascade(rhs.m_cascade) { for (auto r = rhs.m_head; r != nullptr; r = r->m_next) @@ -522,7 +523,7 @@ category::category(const category &rhs) category::category(category &&rhs) : m_name(std::move(rhs.m_name)) - , m_columns(std::move(rhs.m_columns)) + , m_items(std::move(rhs.m_items)) , m_validator(rhs.m_validator) , m_cat_validator(rhs.m_cat_validator) , m_parent_links(std::move(rhs.m_parent_links)) @@ -545,7 +546,7 @@ category &category::operator=(const category &rhs) clear(); m_name = rhs.m_name; - m_columns = rhs.m_columns; + m_items = rhs.m_items; m_cascade = rhs.m_cascade; m_validator = nullptr; @@ -572,7 +573,7 @@ category &category::operator=(category &&rhs) if (this != &rhs) { m_name = std::move(rhs.m_name); - m_columns = std::move(rhs.m_columns); + m_items = std::move(rhs.m_items); m_cascade = rhs.m_cascade; m_validator = rhs.m_validator; m_cat_validator = rhs.m_cat_validator; @@ -594,42 +595,75 @@ category::~category() // -------------------------------------------------------------------- -iset category::get_columns() const +void category::remove_item(std::string_view item_name) +{ + for (size_t ix = 0; ix < m_items.size(); ++ix) + { + if (not iequals(item_name, m_items[ix].m_name)) + continue; + + for (row *r = m_head; r != nullptr; r = r->m_next) + { + if (r->size() > ix) + r->erase(r->begin() + ix); + } + + m_items.erase(m_items.begin() + ix); + + break; + } +} + +void category::rename_item(std::string_view from_name, std::string_view to_name) +{ + for (size_t ix = 0; ix < m_items.size(); ++ix) + { + if (not iequals(from_name, m_items[ix].m_name)) + continue; + + m_items[ix].m_name = to_name; + m_items[ix].m_validator = m_cat_validator ? m_cat_validator->get_validator_for_item(to_name) : nullptr; + + break; + } +} + +iset category::get_items() const { iset result; - for (auto &col : m_columns) + for (auto &col : m_items) result.insert(col.m_name); return result; } -iset category::key_fields() const +iset category::key_items() const { if (m_validator == nullptr) throw std::runtime_error("No Validator specified"); if (m_cat_validator == nullptr) - m_validator->report_error("undefined Category", true); + throw validation_exception(validation_error::undefined_category); iset result; for (auto &iv : m_cat_validator->m_item_validators) - result.insert(iv.m_tag); + result.insert(iv.m_item_name); return result; } -std::set category::key_field_indices() const +std::set category::key_item_indices() const { if (m_validator == nullptr) throw std::runtime_error("No Validator specified"); if (m_cat_validator == nullptr) - m_validator->report_error("undefined Category", true); + throw validation_exception(validation_error::undefined_category); std::set result; for (auto &k : m_cat_validator->m_keys) - result.insert(get_column_ix(k)); + result.insert(get_item_ix(k)); return result; } @@ -659,8 +693,8 @@ void category::set_validator(const validator *v, datablock &db) std::vector kix; for (auto k : m_cat_validator->m_keys) { - kix.push_back(get_column_ix(k)); - if (kix.back() >= m_columns.size()) + kix.push_back(get_item_ix(k)); + if (kix.back() >= m_items.size()) missing.insert(k); } } @@ -670,17 +704,17 @@ void category::set_validator(const validator *v, datablock &db) else { std::ostringstream msg; - msg << "Cannot construct index since the key field" << (missing.size() > 1 ? "s" : "") << " " - << cif::join(missing, ", ") << " in " << m_name << " " << (missing.size() == 1 ? "is" : "are") << " missing\n"; - throw std::runtime_error(msg.str()); + msg << "Cannot construct index since the key item" << (missing.size() > 1 ? "s" : "") << " " + << cif::join(missing, ", ") << " in " << m_name << " " << (missing.size() == 1 ? "is" : "are") << " missing\n"; + throw missing_key_error(msg.str(), *missing.begin()); } } } else m_cat_validator = nullptr; - for (auto &&[column, cv] : m_columns) - cv = m_cat_validator ? m_cat_validator->get_validator_for_item(column) : nullptr; + for (auto &&[item, cv] : m_items) + cv = m_cat_validator ? m_cat_validator->get_validator_for_item(item) : nullptr; update_links(db); } @@ -726,31 +760,31 @@ bool category::is_valid() const if (m_cat_validator == nullptr) { - m_validator->report_error("undefined category " + m_name, false); + m_validator->report_error(validation_error::undefined_category, m_name, {}, false); return false; } - auto mandatory = m_cat_validator->m_mandatory_fields; + auto mandatory = m_cat_validator->m_mandatory_items; - for (auto &col : m_columns) + for (auto &col : m_items) { auto iv = m_cat_validator->get_validator_for_item(col.m_name); if (iv == nullptr) { - m_validator->report_error("Field " + col.m_name + " is not valid in category " + m_name, false); + m_validator->report_error(validation_error::unknown_item, col.m_name, m_name, false); result = false; } // col.m_validator = iv; if (col.m_validator != iv) - m_validator->report_error("Column validator is not specified correctly", true); + m_validator->report_error(validation_error::incorrect_item_validator, true); mandatory.erase(col.m_name); } if (not mandatory.empty()) { - m_validator->report_error("In category " + m_name + " the following mandatory fields are missing: " + join(mandatory, ", "), false); + m_validator->report_error(validation_error::missing_mandatory_items, m_name, join(mandatory, ", "), false); result = false; } @@ -760,44 +794,44 @@ bool category::is_valid() const for (auto k : m_cat_validator->m_keys) { - if (get_column_ix(k) >= m_columns.size()) + if (get_item_ix(k) >= m_items.size()) missing.insert(k); } - m_validator->report_error("In category " + m_name + " the index is missing, likely due to missing key fields: " + join(missing, ", "), false); + m_validator->report_error(validation_error::missing_key_items, m_name, join(missing, ", "), false); result = false; } -#if not defined(NDEBUG) - // check index? - if (m_index) - { - if (m_index->size() != size()) - m_validator->report_error("size of index is not equal to size of category " + m_name, true); + // #if not defined(NDEBUG) + // // check index? + // if (m_index) + // { + // if (m_index->size() != size()) + // m_validator->report_error("size of index is not equal to size of category " + m_name, true); - // m_index->validate(); - for (auto r : *this) - { - auto p = r.get_row(); - if (m_index->find(*this, p) != p) - m_validator->report_error("Key not found in index for category " + m_name, true); - } - } -#endif + // // m_index->validate(); + // for (auto r : *this) + // { + // auto p = r.get_row(); + // if (m_index->find(*this, p) != p) + // m_validator->report_error("Key not found in index for category " + m_name, true); + // } + // } + // #endif // validate all values - mandatory = m_cat_validator->m_mandatory_fields; + mandatory = m_cat_validator->m_mandatory_items; for (auto ri = m_head; ri != nullptr; ri = ri->m_next) { - for (uint16_t cix = 0; cix < m_columns.size(); ++cix) + for (uint16_t cix = 0; cix < m_items.size(); ++cix) { bool seen = false; - auto iv = m_columns[cix].m_validator; + auto iv = m_items[cix].m_validator; if (iv == nullptr) { - m_validator->report_error("invalid field " + m_columns[cix].m_name + " for category " + m_name, false); + // no need to report, should have been reported already above result = false; continue; } @@ -806,14 +840,13 @@ bool category::is_valid() const if (vi != nullptr) { seen = true; - try - { - (*iv)(vi->text()); - } - catch (const std::exception &e) + std::error_code ec; + + iv->validate_value(vi->text(), ec); + + if (ec != std::errc()) { - result = false; - m_validator->report_error("Error validating " + m_columns[cix].m_name + ": " + e.what(), false); + m_validator->report_error(ec, m_name, m_items[cix].m_name, false); continue; } } @@ -823,7 +856,7 @@ bool category::is_valid() const if (iv != nullptr and iv->m_mandatory) { - m_validator->report_error("missing mandatory field " + m_columns[cix].m_name + " for category " + m_name, false); + m_validator->report_error(validation_error::missing_mandatory_items, m_name, m_items[cix].m_name, false); result = false; } } @@ -860,7 +893,7 @@ bool category::validate_links() const auto cond = get_parents_condition(r, *parent); if (not cond) continue; - if (not parent->exists(std::move(cond))) + if (not parent->contains(std::move(cond))) { ++missing; if (VERBOSE and first_missing_rows.size() < 5) @@ -873,12 +906,12 @@ bool category::validate_links() const result = false; std::cerr << "Links for " << link.v->m_link_group_label << " are incomplete\n" - << " There are " << missing << " items in " << m_name << " that don't have matching parent items in " << parent->m_name << '\n'; - + << " There are " << missing << " items in " << m_name << " that don't have matching parent items in " << parent->m_name << '\n'; + if (VERBOSE) { - std::cerr << "showing first " << first_missing_rows.size() << " rows\n" - << '\n'; + std::cerr << "showing first " << first_missing_rows.size() << " rows\n" + << '\n'; first_missing_rows.write(std::cerr, link.v->m_child_keys, false); @@ -919,7 +952,9 @@ condition category::get_parents_condition(row_handle rh, const category &parentC condition result; auto links = m_validator->get_links_for_child(m_name); - links.erase(remove_if(links.begin(), links.end(), [n=parentCat.m_name](auto &l) { return l->m_parent_category != n; }), links.end()); + links.erase(remove_if(links.begin(), links.end(), [n = parentCat.m_name](auto &l) + { return l->m_parent_category != n; }), + links.end()); if (not links.empty()) { @@ -953,13 +988,15 @@ condition category::get_children_condition(row_handle rh, const category &childC condition result; - iset mandatoryChildFields; + iset mandatoryChildItems; auto childCatValidator = m_validator->get_validator_for_category(childCat.name()); if (childCatValidator != nullptr) - mandatoryChildFields = childCatValidator->m_mandatory_fields; + mandatoryChildItems = childCatValidator->m_mandatory_items; auto links = m_validator->get_links_for_parent(m_name); - links.erase(remove_if(links.begin(), links.end(), [n=childCat.m_name](auto &l) { return l->m_child_category != n; }), links.end()); + links.erase(remove_if(links.begin(), links.end(), [n = childCat.m_name](auto &l) + { return l->m_child_category != n; }), + links.end()); if (not links.empty()) { @@ -976,7 +1013,7 @@ condition category::get_children_condition(row_handle rh, const category &childC if (parentValue.empty()) cond = std::move(cond) and key(childKey) == null; - else if (link->m_parent_keys.size() > 1 and not mandatoryChildFields.contains(childKey)) + else if (link->m_parent_keys.size() > 1 and not mandatoryChildItems.contains(childKey)) cond = std::move(cond) and (key(childKey) == parentValue.text() or key(childKey) == null); else cond = std::move(cond) and key(childKey) == parentValue.text(); @@ -997,7 +1034,7 @@ bool category::has_children(row_handle r) const for (auto &&[childCat, link] : m_child_links) { - if (not childCat->exists(get_children_condition(r, *childCat))) + if (not childCat->contains(get_children_condition(r, *childCat))) continue; result = true; @@ -1013,7 +1050,7 @@ bool category::has_parents(row_handle r) const for (auto &&[parentCat, link] : m_parent_links) { - if (not parentCat->exists(get_parents_condition(r, *parentCat))) + if (not parentCat->contains(get_parents_condition(r, *parentCat))) continue; result = true; @@ -1123,7 +1160,7 @@ category::iterator category::erase(iterator pos) return result; } -template +template class save_value { public: @@ -1213,8 +1250,8 @@ void category::erase_orphans(condition &&cond, category &parent) { if (not cond(r)) continue; - - if (parent.exists(get_parents_condition(r, parent))) + + if (parent.contains(get_parents_condition(r, parent))) continue; if (VERBOSE > 1) @@ -1222,11 +1259,10 @@ void category::erase_orphans(condition &&cond, category &parent) category c(m_name); c.emplace(r); std::cerr << "Removing orphaned record: \n" - << c << '\n' - << '\n'; - + << c << '\n' + << '\n'; } - + remove.emplace_back(r.m_row); } @@ -1244,17 +1280,17 @@ std::string category::get_unique_id(std::function generator) std::string result = generator(static_cast(m_last_unique_num++)); - std::string id_tag = "id"; + std::string id_name = "id"; if (m_cat_validator != nullptr and m_cat_validator->m_keys.size() == 1) { - id_tag = m_cat_validator->m_keys.front(); + id_name = m_cat_validator->m_keys.front(); if (m_index == nullptr and m_cat_validator != nullptr) m_index = new category_index(*this); - + for (;;) { - if (m_index->find_by_value(*this, {{ id_tag, result }}) == nullptr) + if (m_index->find_by_value(*this, { { id_name, result } }) == nullptr) break; result = generator(static_cast(m_last_unique_num++)); } @@ -1263,9 +1299,9 @@ std::string category::get_unique_id(std::function generator) { for (;;) { - if (not exists(key(id_tag) == result)) + if (not contains(key(id_name) == result)) break; - + result = generator(static_cast(m_last_unique_num++)); } } @@ -1273,57 +1309,89 @@ std::string category::get_unique_id(std::function generator) return result; } -void category::update_value(const std::vector &rows, std::string_view tag, std::string_view value) +std::string category::get_unique_value(std::string_view item_name) +{ + std::string result; + + if (m_validator and m_cat_validator) + { + auto iv = m_cat_validator->get_validator_for_item(item_name); + + if (iv and iv->m_type and iv->m_type->m_primitive_type == DDL_PrimitiveType::Numb) + { + uint64_t v = find_max(item_name); + result = std::to_string(v + 1); + } + } + + if (result.empty()) + { + // brain-dead implementation + for (size_t ix = 0; ix < size(); ++ix) + { + // result = m_name + "-" + std::to_string(ix); + result = cif_id_for_number(ix); + if (not contains(key(item_name) == result)) + break; + } + } + + return result; +} + +void category::update_value(const std::vector &rows, std::string_view item_name, + value_provider_type &&value_provider) { using namespace std::literals; if (rows.empty()) return; - auto colIx = get_column_ix(tag); - if (colIx >= m_columns.size()) - throw std::runtime_error("Invalid column " + std::string{ value } + " for " + m_name); + auto colIx = get_item_ix(item_name); + if (colIx >= m_items.size()) + throw validation_exception(validation_error::unknown_item, m_name, item_name); - auto &col = m_columns[colIx]; + auto &col = m_items[colIx]; + // this is expensive, but better throw early on // check the value if (col.m_validator) - (*col.m_validator)(value); - - // first some sanity checks, what was the old value and is it the same for all rows? - std::string oldValue{ rows.front()[tag].text() }; - for (auto row : rows) { - if (oldValue != row[tag].text()) - throw std::runtime_error("Inconsistent old values in update_value"); - } - - if (oldValue == value) // no need to do anything - return; + for (auto row : rows) + { + std::string value{ value_provider(row[item_name].text()) }; - // update rows, but do not cascade - for (auto row : rows) - row.assign(colIx, value, false); + std::error_code ec; + col.m_validator->validate_value(value, ec); + if (ec) + throw validation_exception(ec, m_name, item_name); + } + } - // see if we need to update any child categories that depend on this value + // update and see if we need to update any child categories that depend on this value for (auto parent : rows) { + std::string oldValue{ parent[item_name].text() }; + std::string value{ value_provider(oldValue) }; + + parent.assign(colIx, value, false); + for (auto &&[childCat, linked] : m_child_links) { - if (std::find(linked->m_parent_keys.begin(), linked->m_parent_keys.end(), tag) == linked->m_parent_keys.end()) + if (std::find(linked->m_parent_keys.begin(), linked->m_parent_keys.end(), item_name) == linked->m_parent_keys.end()) continue; condition cond; - std::string childTag; + std::string childItemName; for (size_t ix = 0; ix < linked->m_parent_keys.size(); ++ix) { std::string pk = linked->m_parent_keys[ix]; std::string ck = linked->m_child_keys[ix]; - if (pk == tag) + if (pk == item_name) { - childTag = ck; + childItemName = ck; cond = std::move(cond) && key(ck) == oldValue; } else @@ -1370,13 +1438,13 @@ void category::update_value(const std::vector &rows, std::string_vie std::string pk = linked->m_parent_keys[ix]; std::string ck = linked->m_child_keys[ix]; - if (pk == tag) + if (pk == item_name) check = std::move(check) && key(ck) == value; else check = std::move(check) && key(ck) == parent[pk].text(); } - if (childCat->exists(std::move(check))) // phew..., narrow escape + if (childCat->contains(std::move(check))) // phew..., narrow escape continue; // create the actual copy, if we can... @@ -1392,27 +1460,27 @@ void category::update_value(const std::vector &rows, std::string_vie // cannot update this... if (cif::VERBOSE > 0) - std::cerr << "Cannot update child " << childCat->m_name << "." << childTag << " with value " << value << '\n'; + std::cerr << "Cannot update child " << childCat->m_name << "." << childItemName << " with value " << value << '\n'; } // finally, update the children if (not process.empty()) - childCat->update_value(process, childTag, value); + childCat->update_value(process, childItemName, value); } } } -void category::update_value(row *row, uint16_t column, std::string_view value, bool updateLinked, bool validate) +void category::update_value(row *row, uint16_t item, std::string_view value, bool updateLinked, bool validate) { // make sure we have an index, if possible - if (m_index == nullptr and m_cat_validator != nullptr) + if ((updateLinked or validate) and m_index == nullptr and m_cat_validator != nullptr) m_index = new category_index(*this); - auto &col = m_columns[column]; + auto &col = m_items[item]; std::string_view oldValue; - auto ival = row->get(column); + auto ival = row->get(item); if (ival != nullptr) oldValue = ival->text(); @@ -1425,12 +1493,12 @@ void category::update_value(row *row, uint16_t column, std::string_view value, b if (col.m_validator and validate) col.m_validator->operator()(value); - // If the field is part of the Key for this category, remove it from the index + // If the item is part of the Key for this category, remove it from the index // before updating bool reinsert = false; if (updateLinked and // an update of an Item's value - m_index != nullptr and key_field_indices().count(column)) + m_index != nullptr and key_item_indices().count(item)) { reinsert = m_index->find(*this, row); if (reinsert) @@ -1439,12 +1507,12 @@ void category::update_value(row *row, uint16_t column, std::string_view value, b // first remove old value with cix if (ival != nullptr) - row->remove(column); + row->remove(item); if (not value.empty()) - row->append(column, { value }); + row->append(item, { value }); - if (reinsert) + if (reinsert and m_index != nullptr) m_index->insert(*this, row); // see if we need to update any child categories that depend on this value @@ -1455,22 +1523,22 @@ void category::update_value(row *row, uint16_t column, std::string_view value, b for (auto &&[childCat, linked] : m_child_links) { - if (std::find(linked->m_parent_keys.begin(), linked->m_parent_keys.end(), iv->m_tag) == linked->m_parent_keys.end()) + if (std::find(linked->m_parent_keys.begin(), linked->m_parent_keys.end(), iv->m_item_name) == linked->m_parent_keys.end()) continue; condition cond; - std::string childTag; + std::string childItemName; for (size_t ix = 0; ix < linked->m_parent_keys.size(); ++ix) { std::string pk = linked->m_parent_keys[ix]; std::string ck = linked->m_child_keys[ix]; - // TODO: add code to *NOT* test mandatory fields for Empty + // TODO: add code to *NOT* test mandatory items for Empty - if (pk == iv->m_tag) + if (pk == iv->m_item_name) { - childTag = ck; + childItemName = ck; cond = std::move(cond) and key(ck) == oldStrValue; } else @@ -1503,7 +1571,7 @@ void category::update_value(row *row, uint16_t column, std::string_view value, b std::string pk = linked->m_parent_keys[ix]; std::string ck = linked->m_child_keys[ix]; - if (pk == iv->m_tag) + if (pk == iv->m_item_name) cond_n = std::move(cond_n) and key(ck) == value; else { @@ -1525,7 +1593,7 @@ void category::update_value(row *row, uint16_t column, std::string_view value, b } for (auto cr : rows) - cr.assign(childTag, value, false); + cr.assign(childItemName, value, false); } } } @@ -1541,8 +1609,8 @@ row *category::clone_row(const row &r) auto &i = r[ix]; if (not i) continue; - - result->append( ix, { i.text() }); + + result->append(ix, { i.text() }); } } catch (...) @@ -1573,7 +1641,7 @@ row_handle category::create_copy(row_handle r) { auto i = r.m_row->get(ix); if (i != nullptr) - items.emplace_back(m_columns[ix].m_name, i->text()); + items.emplace_back(m_items[ix].m_name, i->text()); } if (m_cat_validator and m_cat_validator->m_keys.size() == 1) @@ -1609,19 +1677,19 @@ category::iterator category::insert_impl(const_iterator pos, row *n) if (n == nullptr) throw std::runtime_error("Invalid pointer passed to insert"); -// #ifndef NDEBUG -// if (m_validator) -// is_valid(); -// #endif + // #ifndef NDEBUG + // if (m_validator) + // is_valid(); + // #endif try { - // First, make sure all mandatory fields are supplied + // First, make sure all mandatory items are supplied if (m_cat_validator != nullptr) { - for (uint16_t ix = 0; ix < static_cast(m_columns.size()); ++ix) + for (uint16_t ix = 0; ix < static_cast(m_items.size()); ++ix) { - const auto &[column, iv] = m_columns[ix]; + const auto &[item, iv] = m_items[ix]; if (iv == nullptr) continue; @@ -1636,7 +1704,7 @@ category::iterator category::insert_impl(const_iterator pos, row *n) } if (not seen and iv->m_mandatory) - throw std::runtime_error("missing mandatory field " + column + " for category " + m_name); + throw std::runtime_error("missing mandatory item " + item + " for category " + m_name); } } @@ -1669,13 +1737,13 @@ category::iterator category::insert_impl(const_iterator pos, row *n) throw; } -// #ifndef NDEBUG -// if (m_validator) -// is_valid(); -// #endif + // #ifndef NDEBUG + // if (m_validator) + // is_valid(); + // #endif } -void category::swap_item(uint16_t column_ix, row_handle &a, row_handle &b) +void category::swap_item(uint16_t item_ix, row_handle &a, row_handle &b) { assert(this == a.m_category); assert(this == b.m_category); @@ -1683,10 +1751,10 @@ void category::swap_item(uint16_t column_ix, row_handle &a, row_handle &b) auto &ra = *a.m_row; auto &rb = *b.m_row; - std::swap(ra.at(column_ix), rb.at(column_ix)); + std::swap(ra.at(item_ix), rb.at(item_ix)); } -void category::sort(std::function f) +void category::sort(std::function f) { if (m_head == nullptr) return; @@ -1710,7 +1778,7 @@ void category::sort(std::function f) r->m_next = nullptr; assert(r == m_tail); - assert(size() == rows.size()); + assert(size() == rows.size()); } void category::reorder_by_index() @@ -1723,7 +1791,7 @@ namespace detail { size_t write_value(std::ostream &os, std::string_view value, size_t offset, size_t width, bool right_aligned) { - if (value.find('\n') != std::string::npos or width == 0 or value.length() > 132) // write as text field + if (value.find('\n') != std::string::npos or width == 0 or value.length() > 132) // write as text item { if (offset > 0) os << '\n'; @@ -1818,36 +1886,36 @@ namespace detail } // namespace detail -std::vector category::get_tag_order() const +std::vector category::get_item_order() const { std::vector result; - for (auto &c : m_columns) + for (auto &c : m_items) result.push_back("_" + m_name + "." + c.m_name); return result; } void category::write(std::ostream &os) const { - std::vector order(m_columns.size()); + std::vector order(m_items.size()); iota(order.begin(), order.end(), static_cast(0)); write(os, order, false); } -void category::write(std::ostream &os, const std::vector &columns, bool addMissingColumns) +void category::write(std::ostream &os, const std::vector &items, bool addMissingItems) { - // make sure all columns are present - for (auto &c : columns) - add_column(c); + // make sure all items are present + for (auto &c : items) + add_item(c); std::vector order; - order.reserve(m_columns.size()); + order.reserve(m_items.size()); - for (auto &c : columns) - order.push_back(get_column_ix(c)); + for (auto &c : items) + order.push_back(get_item_ix(c)); - if (addMissingColumns) + if (addMissingItems) { - for (uint16_t i = 0; i < m_columns.size(); ++i) + for (uint16_t i = 0; i < m_items.size(); ++i) { if (std::find(order.begin(), order.end(), i) == order.end()) order.push_back(i); @@ -1857,7 +1925,7 @@ void category::write(std::ostream &os, const std::vector &columns, write(os, order, true); } -void category::write(std::ostream &os, const std::vector &order, bool includeEmptyColumns) const +void category::write(std::ostream &os, const std::vector &order, bool includeEmptyItems) const { if (empty()) return; @@ -1865,16 +1933,16 @@ void category::write(std::ostream &os, const std::vector &order, bool // If the first Row has a next, we need a loop_ bool needLoop = (m_head->m_next != nullptr); - std::vector right_aligned(m_columns.size(), false); + std::vector right_aligned(m_items.size(), false); if (m_cat_validator != nullptr) { for (auto cix : order) { - auto &col = m_columns[cix]; + auto &col = m_items[cix]; right_aligned[cix] = col.m_validator != nullptr and - col.m_validator->m_type != nullptr and - col.m_validator->m_type->m_primitive_type == cif::DDL_PrimitiveType::Numb; + col.m_validator->m_type != nullptr and + col.m_validator->m_type->m_primitive_type == cif::DDL_PrimitiveType::Numb; } } @@ -1882,16 +1950,16 @@ void category::write(std::ostream &os, const std::vector &order, bool { os << "loop_\n"; - std::vector columnWidths(m_columns.size()); + std::vector itemWidths(m_items.size()); for (auto cix : order) { - auto &col = m_columns[cix]; + auto &col = m_items[cix]; os << '_'; if (not m_name.empty()) os << m_name << '.'; os << col.m_name << ' ' << '\n'; - columnWidths[cix] = 2; + itemWidths[cix] = 2; } for (auto r = m_head; r != nullptr; r = r->m_next) @@ -1912,8 +1980,8 @@ void category::write(std::ostream &os, const std::vector &order, bool if (l > 132) continue; - if (columnWidths[ix] < l + 1) - columnWidths[ix] = l + 1; + if (itemWidths[ix] < l + 1) + itemWidths[ix] = l + 1; } } } @@ -1924,7 +1992,7 @@ void category::write(std::ostream &os, const std::vector &order, bool for (uint16_t cix : order) { - size_t w = columnWidths[cix]; + size_t w = itemWidths[cix]; std::string_view s; auto iv = r->get(cix); @@ -1964,12 +2032,12 @@ void category::write(std::ostream &os, const std::vector &order, bool // first find the indent level size_t l = 0; - for (auto &col : m_columns) + for (auto &col : m_items) { - std::string tag = '_' + m_name + '.' + col.m_name; + std::string item_name = '_' + m_name + '.' + col.m_name; - if (l < tag.length()) - l = tag.length(); + if (l < item_name.length()) + l = item_name.length(); } l += 3; @@ -2000,7 +2068,7 @@ void category::write(std::ostream &os, const std::vector &order, bool for (uint16_t cix : order) { - auto &col = m_columns[cix]; + auto &col = m_items[cix]; os << '_'; if (not m_name.empty()) @@ -2032,76 +2100,84 @@ void category::write(std::ostream &os, const std::vector &order, bool bool category::operator==(const category &rhs) const { + // shortcut + if (this == &rhs) + return true; + auto &a = *this; auto &b = rhs; - using namespace std::placeholders; - -// set tagsA(a.fields()), tagsB(b.fields()); -// -// if (tagsA != tagsB) -// std::cout << "Unequal number of fields\n"; + using namespace std::placeholders; + + // set item_namesA(a.items()), item_namesB(b.items()); + // + // if (item_namesA != item_namesB) + // std::cout << "Unequal number of items\n"; const category_validator *catValidator = nullptr; auto validator = a.get_validator(); if (validator != nullptr) catValidator = validator->get_validator_for_category(a.name()); - - typedef std::function compType; - std::vector> tags; + + typedef std::function compType; + std::vector> item_names; std::vector keys; std::vector keyIx; - + if (catValidator == nullptr) { - for (auto& tag: a.get_columns()) + for (auto &item_name : a.get_items()) { - tags.push_back(std::make_tuple(tag, [](std::string_view va, std::string_view vb) { return va.compare(vb); })); + item_names.push_back(std::make_tuple(item_name, [](std::string_view va, std::string_view vb) + { return va.compare(vb); })); keyIx.push_back(keys.size()); - keys.push_back(tag); + keys.push_back(item_name); } } else { keys = catValidator->m_keys; - for (auto& tag: a.key_fields()) + for (auto &item_name : a.key_items()) { - auto iv = catValidator->get_validator_for_item(tag); + auto iv = catValidator->get_validator_for_item(item_name); if (iv == nullptr) throw std::runtime_error("missing item validator"); auto tv = iv->m_type; if (tv == nullptr) throw std::runtime_error("missing type validator"); - tags.push_back(std::make_tuple(tag, std::bind(&cif::type_validator::compare, tv, std::placeholders::_1, std::placeholders::_2))); - - auto pred = [tag](const std::string& s) -> bool { return cif::iequals(tag, s) == 0; }; + item_names.push_back(std::make_tuple(item_name, std::bind(&cif::type_validator::compare, tv, std::placeholders::_1, std::placeholders::_2))); + + auto pred = [item_name](const std::string &s) -> bool + { + return cif::iequals(item_name, s) == 0; + }; if (find_if(keys.begin(), keys.end(), pred) == keys.end()) - keyIx.push_back(tags.size() - 1); + keyIx.push_back(item_names.size() - 1); } } - + // a.reorderByIndex(); // b.reorderByIndex(); - - auto rowEqual = [&](const row_handle& a, const row_handle& b) + + auto rowEqual = [&](const row_handle &a, const row_handle &b) { int d = 0; - for (auto kix: keyIx) + for (auto kix : keyIx) { - std::string tag; + std::string item_name; compType compare; - - std::tie(tag, compare) = tags[kix]; - d = compare(a[tag].text(), b[tag].text()); + std::tie(item_name, compare) = item_names[kix]; + + d = compare(a[item_name].text(), b[item_name].text()); if (d != 0) break; } - + return d == 0; }; @@ -2110,30 +2186,34 @@ bool category::operator==(const category &rhs) const { if (ai == a.end() or bi == b.end()) return false; - + auto ra = *ai, rb = *bi; - + if (not rowEqual(ra, rb)) return false; - + std::vector missingA, missingB, different; - - for (auto& tt: tags) + + for (auto &tt : item_names) { - std::string tag; + std::string item_name; compType compare; - - std::tie(tag, compare) = tt; - + + std::tie(item_name, compare) = tt; + // make it an option to compare unapplicable to empty or something - - auto ta = ra[tag].text(); if (ta == "." or ta == "?") ta = ""; - auto tb = rb[tag].text(); if (tb == "." or tb == "?") tb = ""; - + + auto ta = ra[item_name].text(); + if (ta == "." or ta == "?") + ta = ""; + auto tb = rb[item_name].text(); + if (tb == "." or tb == "?") + tb = ""; + if (compare(ta, tb) != 0) return false; } - + ++ai; ++bi; } diff --git a/src/compound.cpp b/src/compound.cpp index 353e9f89..3b392c6c 100644 --- a/src/compound.cpp +++ b/src/compound.cpp @@ -310,6 +310,18 @@ float compound::bond_length(const std::string &atomId_1, const std::string &atom return result; } +// -------------------------------------------------------------------- + +bool compound::is_peptide() const +{ + return iequals(m_type, "l-peptide linking") or iequals(m_type, "peptide linking"); +} + +bool compound::is_base() const +{ + return iequals(m_type, "dna linking") or iequals(m_type, "rna linking"); +} + // -------------------------------------------------------------------- // known amino acids and bases @@ -660,25 +672,67 @@ void compound_factory::pop_dictionary() m_impl = m_impl->next(); } -const compound *compound_factory::create(std::string id) +const compound *compound_factory::create(std::string_view id) { - auto result = m_impl ? m_impl->get(id) : nullptr; + auto result = m_impl ? m_impl->get(std::string{ id }) : nullptr; if (not result) report_missing_compound(id); return result; } -bool compound_factory::is_known_peptide(const std::string &resName) const +bool compound_factory::is_known_peptide(const std::string &res_name) const +{ + return kAAMap.count(res_name) > 0; +} + +bool compound_factory::is_known_base(const std::string &res_name) const +{ + return kBaseMap.count(res_name) > 0; +} + +/// Return whether @a res_name is a peptide +bool compound_factory::is_peptide(std::string_view res_name) const +{ + bool result = is_std_peptide(res_name); + if (not result and m_impl) + { + auto compound = const_cast(*this).create(res_name); + result = compound != nullptr and compound->is_peptide(); + } + return result; +} + +/// Return whether @a res_name is a base +bool compound_factory::is_base(std::string_view res_name) const +{ + bool result = is_std_base(res_name); + if (not result and m_impl) + { + auto compound = const_cast(*this).create(res_name); + result = compound != nullptr and compound->is_base(); + } + return result; +} + +/// Return whether @a res_name is one of the standard peptides +bool compound_factory::is_std_peptide(std::string_view res_name) const +{ + return kAAMap.count(std::string{ res_name }) > 0; +} + +/// Return whether @a res_name is one of the standard bases +bool compound_factory::is_std_base(std::string_view res_name) const { - return kAAMap.count(resName) > 0; + return kBaseMap.count(std::string{ res_name }) > 0; } -bool compound_factory::is_known_base(const std::string &resName) const +/// Return whether @a res_name is a monomer (either base or peptide) +bool compound_factory::is_monomer(std::string_view res_name) const { - return kBaseMap.count(resName) > 0; + return is_peptide(res_name) or is_base(res_name); } -void compound_factory::report_missing_compound(const std::string &compound_id) +void compound_factory::report_missing_compound(std::string_view compound_id) { static bool s_reported = false; if (std::exchange(s_reported, true) == false) @@ -703,8 +757,8 @@ void compound_factory::report_missing_compound(const std::string &compound_id) << "update=true\n\n" << "If you do not have a working cron script, you can manually update the files\n" << "in /var/cache/libcifpp using the following commands:\n\n" - << "curl -o " << CACHE_DIR << "/components.cif https://files.wwpdb.org/pub/pdb/data/monomers/components.cif.gz\n" - << "curl -o " << CACHE_DIR << "/mmcif_pdbx.dic https://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v50.dic.gz\n" + << "curl -o " << CACHE_DIR << "/components.cif https://files.wwpdb.org/pub/pdb/data/monomers/components.cif\n" + << "curl -o " << CACHE_DIR << "/mmcif_pdbx.dic https://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v50.dic\n" << "curl -o " << CACHE_DIR << "/mmcif_ma.dic https://github.com/ihmwg/ModelCIF/raw/master/dist/mmcif_ma.dic\n\n"; #endif diff --git a/src/condition.cpp b/src/condition.cpp index b0061339..43ee4a51 100644 --- a/src/condition.cpp +++ b/src/condition.cpp @@ -30,17 +30,17 @@ namespace cif { -iset get_category_fields(const category &cat) +iset get_category_items(const category &cat) { - return cat.key_fields(); + return cat.key_items(); } -uint16_t get_column_ix(const category &cat, std::string_view col) +uint16_t get_item_ix(const category &cat, std::string_view col) { - return cat.get_column_ix(col); + return cat.get_item_ix(col); } -bool is_column_type_uchar(const category &cat, std::string_view col) +bool is_item_type_uchar(const category &cat, std::string_view col) { bool result = false; @@ -63,14 +63,14 @@ namespace detail condition_impl *key_equals_condition_impl::prepare(const category &c) { - m_item_ix = c.get_column_ix(m_item_tag); - m_icase = is_column_type_uchar(c, m_item_tag); + m_item_ix = c.get_item_ix(m_item_name); + m_icase = is_item_type_uchar(c, m_item_name); if (c.get_cat_validator() != nullptr and - c.key_field_indices().contains(m_item_ix) and - c.key_field_indices().size() == 1) + c.key_item_indices().contains(m_item_ix) and + c.key_item_indices().size() == 1) { - m_single_hit = c[{ { m_item_tag, m_value } }]; + m_single_hit = c[{ { m_item_name, m_value } }]; } return this; diff --git a/src/datablock.cpp b/src/datablock.cpp index 03b1c915..8cdba14f 100644 --- a/src/datablock.cpp +++ b/src/datablock.cpp @@ -85,6 +85,40 @@ bool datablock::is_valid() const return result; } +bool datablock::is_valid() +{ + if (m_validator == nullptr) + throw std::runtime_error("Validator not specified"); + + bool result = true; + for (auto &cat : *this) + result = cat.is_valid() and result; + + // Add or remove the audit_conform block here. + if (result) + { + // If the dictionary declares an audit_conform category, put it in, + // but only if it does not exist already! + + if (m_validator->get_validator_for_category("audit_conform") != nullptr) + { + auto &audit_conform = operator[]("audit_conform"); + + audit_conform.clear(); + audit_conform.emplace({ + // clang-format off + { "dict_name", m_validator->name() }, + { "dict_version", m_validator->version() } + // clang-format on + }); + } + } + else + erase(std::find_if(begin(), end(), [](category &cat) { return cat.name() == "audit_conform"; }), end()); + + return result; +} + bool datablock::validate_links() const { bool result = true; @@ -143,13 +177,6 @@ std::tuple datablock::emplace(std::string_view name) if (iequals(name, i->name())) { is_new = false; - - if (i != begin()) - { - auto n = std::next(i); - splice(begin(), *this, i, n); - } - break; } @@ -158,25 +185,24 @@ std::tuple datablock::emplace(std::string_view name) if (is_new) { - auto &c = emplace_back(name); - c.set_validator(m_validator, *this); + i = insert(end(), {name}); + i->set_validator(m_validator, *this); } - assert(end() != begin()); - return std::make_tuple(std::prev(end()), is_new); + assert(i != end()); + return std::make_tuple(i, is_new); } -std::vector datablock::get_tag_order() const +std::vector datablock::get_item_order() const { std::vector result; // for entry and audit_conform on top - auto ci = find_if(begin(), end(), [](const category &cat) { return cat.name() == "entry"; }); if (ci != end()) { - auto cto = ci->get_tag_order(); + auto cto = ci->get_item_order(); result.insert(result.end(), cto.begin(), cto.end()); } @@ -184,7 +210,7 @@ std::vector datablock::get_tag_order() const { return cat.name() == "audit_conform"; }); if (ci != end()) { - auto cto = ci->get_tag_order(); + auto cto = ci->get_item_order(); result.insert(result.end(), cto.begin(), cto.end()); } @@ -192,7 +218,7 @@ std::vector datablock::get_tag_order() const { if (cat.name() == "entry" or cat.name() == "audit_conform") continue; - auto cto = cat.get_tag_order(); + auto cto = cat.get_item_order(); result.insert(result.end(), cto.begin(), cto.end()); } @@ -251,16 +277,6 @@ void datablock::write(std::ostream &os) const if (m_validator and size() > 0) { - // If the dictionary declares an audit_conform category, put it in, - // but only if it does not exist already! - if (get("audit_conform") == nullptr and m_validator->get_validator_for_category("audit_conform") != nullptr) - { - category auditConform("audit_conform"); - auditConform.emplace({ { "dict_name", m_validator->name() }, - { "dict_version", m_validator->version() } }); - auditConform.write(os); - } - // base order on parent child relationships, parents first cat_order_t cat_order; @@ -327,16 +343,16 @@ void datablock::write(std::ostream &os) const } } -void datablock::write(std::ostream &os, const std::vector &tag_order) +void datablock::write(std::ostream &os, const std::vector &item_name_order) { os << "data_" << m_name << '\n' << "# \n"; std::vector cat_order; - for (auto &o : tag_order) + for (auto &o : item_name_order) { std::string cat_name, item_name; - std::tie(cat_name, item_name) = split_tag_name(o); + std::tie(cat_name, item_name) = split_item_name(o); if (find_if(cat_order.rbegin(), cat_order.rend(), [cat_name](const std::string &s) -> bool { return iequals(cat_name, s); }) == cat_order.rend()) cat_order.push_back(cat_name); @@ -349,10 +365,10 @@ void datablock::write(std::ostream &os, const std::vector &tag_orde continue; std::vector items; - for (auto &o : tag_order) + for (auto &o : item_name_order) { std::string cat_name, item_name; - std::tie(cat_name, item_name) = split_tag_name(o); + std::tie(cat_name, item_name) = split_item_name(o); if (cat_name == c) items.push_back(item_name); @@ -374,6 +390,10 @@ void datablock::write(std::ostream &os, const std::vector &tag_orde bool datablock::operator==(const datablock &rhs) const { + // shortcut + if (this == &rhs) + return true; + auto &dbA = *this; auto &dbB = rhs; diff --git a/src/dictionary_parser.cpp b/src/dictionary_parser.cpp index 943b8b9b..bb02761c 100644 --- a/src/dictionary_parser.cpp +++ b/src/dictionary_parser.cpp @@ -50,7 +50,7 @@ class dictionary_parser : public parser try { - while (m_lookahead != CIFToken::Eof) + while (m_lookahead != CIFToken::END_OF_FILE) { switch (m_lookahead) { @@ -87,7 +87,7 @@ class dictionary_parser : public parser error("Undefined category '" + iv.first); for (auto &v : iv.second) - const_cast(cv)->addItemValidator(std::move(v)); + const_cast(cv)->add_item_validator(std::move(v)); } // check all item validators for having a typeValidator @@ -128,7 +128,7 @@ class dictionary_parser : public parser datablock::iterator cat = dict.end(); match(CIFToken::SAVE_NAME); - while (m_lookahead == CIFToken::LOOP or m_lookahead == CIFToken::Tag) + while (m_lookahead == CIFToken::LOOP or m_lookahead == CIFToken::ITEM_NAME) { if (m_lookahead == CIFToken::LOOP) { @@ -136,30 +136,30 @@ class dictionary_parser : public parser match(CIFToken::LOOP); - std::vector tags; - while (m_lookahead == CIFToken::Tag) + std::vector item_names; + while (m_lookahead == CIFToken::ITEM_NAME) { std::string catName, item_name; - std::tie(catName, item_name) = split_tag_name(m_token_value); + std::tie(catName, item_name) = split_item_name(m_token_value); if (cat == dict.end()) std::tie(cat, std::ignore) = dict.emplace(catName); else if (not iequals(cat->name(), catName)) error("inconsistent categories in loop_"); - tags.push_back(item_name); - match(CIFToken::Tag); + item_names.push_back(item_name); + match(CIFToken::ITEM_NAME); } - while (m_lookahead == CIFToken::Value) + while (m_lookahead == CIFToken::VALUE) { cat->emplace({}); auto row = cat->back(); - for (auto tag : tags) + for (auto item_name : item_names) { - row[tag] = m_token_value; - match(CIFToken::Value); + row[item_name] = m_token_value; + match(CIFToken::VALUE); } } @@ -168,18 +168,18 @@ class dictionary_parser : public parser else { std::string catName, item_name; - std::tie(catName, item_name) = split_tag_name(m_token_value); + std::tie(catName, item_name) = split_item_name(m_token_value); if (cat == dict.end() or not iequals(cat->name(), catName)) std::tie(cat, std::ignore) = dict.emplace(catName); - match(CIFToken::Tag); + match(CIFToken::ITEM_NAME); if (cat->empty()) cat->emplace({}); cat->back()[item_name] = m_token_value; - match(CIFToken::Value); + match(CIFToken::VALUE); } } @@ -191,7 +191,7 @@ class dictionary_parser : public parser std::vector keys; for (auto k : dict["category_key"]) - keys.push_back(std::get<1>(split_tag_name(k["name"].as()))); + keys.push_back(std::get<1>(split_item_name(k["name"].as()))); iset groups; for (auto g : dict["category_group"]) @@ -224,20 +224,27 @@ class dictionary_parser : public parser // } // } + std::vector aliases; + for (const auto &[alias_name, dictionary, version] : + dict["item_aliases"].rows("alias_name", "dictionary", "version")) + { + aliases.emplace_back(alias_name, dictionary, version); + } + // collect the dict from our dataBlock and construct validators for (auto i : dict["item"]) { - std::string tagName, category, mandatory; - cif::tie(tagName, category, mandatory) = i.get("name", "category_id", "mandatory_code"); + std::string item, category, mandatory; + cif::tie(item, category, mandatory) = i.get("name", "category_id", "mandatory_code"); std::string cat_name, item_name; - std::tie(cat_name, item_name) = split_tag_name(tagName); + std::tie(cat_name, item_name) = split_item_name(item); if (cat_name.empty() or item_name.empty()) - error("Invalid tag name in _item.name " + tagName); + error("Invalid item name in _item.name " + item); if (not iequals(category, cat_name) and not(category.empty() or category == "?")) - error("specified category id does match the implicit category name for tag '" + tagName + '\''); + error("specified category id does match the implicit category name for item '" + item + '\''); else category = cat_name; @@ -245,7 +252,7 @@ class dictionary_parser : public parser auto vi = find(ivs.begin(), ivs.end(), item_validator{ item_name }); if (vi == ivs.end()) - ivs.push_back(item_validator{ item_name, iequals(mandatory, "yes"), tv, ess, defaultValue /*, defaultIsNull*/ }); + ivs.push_back(item_validator{ item_name, iequals(mandatory, "yes"), tv, ess, defaultValue, nullptr, std::move(aliases) }); else { // need to update the itemValidator? @@ -253,22 +260,22 @@ class dictionary_parser : public parser { if (VERBOSE > 2) { - std::cerr << "inconsistent mandatory value for " << tagName << " in dictionary\n"; + std::cerr << "inconsistent mandatory value for " << item << " in dictionary\n"; - if (iequals(tagName, saveFrameName)) + if (iequals(item, saveFrameName)) std::cerr << "choosing " << mandatory << '\n'; else std::cerr << "choosing " << (vi->m_mandatory ? "Y" : "N") << '\n'; } - if (iequals(tagName, saveFrameName)) + if (iequals(item, saveFrameName)) vi->m_mandatory = (iequals(mandatory, "yes")); } if (vi->m_type != nullptr and tv != nullptr and vi->m_type != tv) { if (VERBOSE > 1) - std::cerr << "inconsistent type for " << tagName << " in dictionary\n"; + std::cerr << "inconsistent type for " << item << " in dictionary\n"; } // vi->mMandatory = (iequals(mandatory, "yes")); @@ -351,7 +358,7 @@ class dictionary_parser : public parser } size_t ix = linkIndex.at(key); - addLink(ix, piv->m_tag, civ->m_tag); + addLink(ix, piv->m_item_name, civ->m_item_name); } // Only process inline linked items if the linked group list is absent @@ -379,7 +386,7 @@ class dictionary_parser : public parser } size_t ix = linkIndex.at(key); - addLink(ix, piv->m_tag, civ->m_tag); + addLink(ix, piv->m_item_name, civ->m_item_name); } } @@ -410,7 +417,7 @@ class dictionary_parser : public parser for (auto &iv : cv.m_item_validators) { if (iv.m_type == nullptr and cif::VERBOSE >= 0) - std::cerr << "Missing item_type for " << iv.m_tag << '\n'; + std::cerr << "Missing item_type for " << iv.m_item_name << '\n'; } } } diff --git a/src/file.cpp b/src/file.cpp index 8fbf67f1..f17a7ae4 100644 --- a/src/file.cpp +++ b/src/file.cpp @@ -158,13 +158,6 @@ std::tuple file::emplace(std::string_view name) if (iequals(name, i->name())) { is_new = false; - - if (i != begin()) - { - auto n = std::next(i); - splice(begin(), *this, i, n); - } - break; } @@ -173,12 +166,12 @@ std::tuple file::emplace(std::string_view name) if (is_new) { - auto &db = emplace_back(name); - db.set_validator(m_validator); + i = insert(end(), { name }); + i->set_validator(m_validator); } - assert(begin() != end()); - return std::make_tuple(std::prev(end()), is_new); + assert(i != end()); + return std::make_tuple(i, is_new); } void file::load(const std::filesystem::path &p) diff --git a/src/item.cpp b/src/item.cpp index ca5d428b..04cbb1ea 100644 --- a/src/item.cpp +++ b/src/item.cpp @@ -35,7 +35,7 @@ const item_handle item_handle::s_null_item; row_handle s_null_row_handle; item_handle::item_handle() - : m_column(std::numeric_limits::max()) + : m_item_ix(std::numeric_limits::max()) , m_row_handle(s_null_row_handle) { } @@ -44,7 +44,7 @@ std::string_view item_handle::text() const { if (not m_row_handle.empty()) { - auto iv = m_row_handle.m_row->get(m_column); + auto iv = m_row_handle.m_row->get(m_item_ix); if (iv != nullptr) return iv->text(); } @@ -52,17 +52,17 @@ std::string_view item_handle::text() const return {}; } -void item_handle::assign_value(const item &v) +void item_handle::assign_value(std::string_view value) { assert(not m_row_handle.empty()); - m_row_handle.assign(m_column, v.value(), true); + m_row_handle.assign(m_item_ix, value, true); } void item_handle::swap(item_handle &b) { - assert(m_column == b.m_column); + assert(m_item_ix == b.m_item_ix); // assert(&m_row_handle.m_category == &b.m_row_handle.m_category); - m_row_handle.swap(m_column, b.m_row_handle); + m_row_handle.swap(m_item_ix, b.m_row_handle); } } diff --git a/src/model.cpp b/src/model.cpp index 741171dd..3c2e2927 100644 --- a/src/model.cpp +++ b/src/model.cpp @@ -163,9 +163,9 @@ int atom::atom_impl::get_charge() const // const std::string atom::atom_impl::get_property(const std::string_view name) const // { -// for (auto &&[tag, ref] : mCachedRefs) +// for (auto &&[item_name, ref] : mCachedRefs) // { -// if (tag == name) +// if (item_name == name) // return ref.as(); // } @@ -175,9 +175,9 @@ int atom::atom_impl::get_charge() const // void atom::atom_impl::set_property(const std::string_view name, const std::string &value) // { -// for (auto &&[tag, ref] : mCachedRefs) +// for (auto &&[item_name, ref] : mCachedRefs) // { -// if (tag != name) +// if (item_name != name) // continue; // ref = value; @@ -1783,7 +1783,7 @@ atom &structure::emplace_atom(atom &&atom) std::string symbol = atom.get_property("type_symbol"); using namespace cif::literals; - if (not atom_type.exists("symbol"_key == symbol)) + if (not atom_type.contains("symbol"_key == symbol)) atom_type.emplace({ { "symbol", symbol } }); return m_atoms.emplace_back(std::move(atom)); @@ -1969,7 +1969,7 @@ void structure::change_residue(residue &res, const std::string &newCompound, // create rest auto &chemComp = m_db["chem_comp"]; - if (not chemComp.exists(key("id") == newCompound)) + if (not chemComp.contains(key("id") == newCompound)) { chemComp.emplace({{"id", newCompound}, {"name", compound->name()}, @@ -2702,7 +2702,7 @@ void structure::cleanup_empty_categories() for (auto chemComp : chem_comp) { std::string compID = chemComp["id"].as(); - if (atomSite.exists("label_comp_id"_key == compID or "auth_comp_id"_key == compID)) + if (atomSite.contains("label_comp_id"_key == compID or "auth_comp_id"_key == compID)) continue; obsoleteChemComps.push_back(chemComp); @@ -2719,7 +2719,7 @@ void structure::cleanup_empty_categories() for (auto entity : entities) { std::string entityID = entity["id"].as(); - if (atomSite.exists("label_entity_id"_key == entityID)) + if (atomSite.contains("label_entity_id"_key == entityID)) continue; obsoleteEntities.push_back(entity); diff --git a/src/parser.cpp b/src/parser.cpp index 3b0b579e..1a02405e 100644 --- a/src/parser.cpp +++ b/src/parser.cpp @@ -269,7 +269,7 @@ sac_parser::CIFToken sac_parser::get_next_token() { const auto kEOF = std::char_traits::eof(); - CIFToken result = CIFToken::Unknown; + CIFToken result = CIFToken::UNKNOWN; int quoteChar = 0; State state = State::Start; m_bol = false; @@ -279,7 +279,7 @@ sac_parser::CIFToken sac_parser::get_next_token() reserved_words_automaton dag; - while (result == CIFToken::Unknown) + while (result == CIFToken::UNKNOWN) { auto ch = get_next_char(); @@ -287,7 +287,7 @@ sac_parser::CIFToken sac_parser::get_next_token() { case State::Start: if (ch == kEOF) - result = CIFToken::Eof; + result = CIFToken::END_OF_FILE; else if (ch == '\n') { m_bol = true; @@ -298,9 +298,9 @@ sac_parser::CIFToken sac_parser::get_next_token() else if (ch == '#') state = State::Comment; else if (ch == '_') - state = State::Tag; + state = State::ItemName; else if (ch == ';' and m_bol) - state = State::TextField; + state = State::TextItem; else if (ch == '?') state = State::QuestionMark; else if (ch == '\'' or ch == '"') @@ -316,7 +316,7 @@ sac_parser::CIFToken sac_parser::get_next_token() case State::White: if (ch == kEOF) - result = CIFToken::Eof; + result = CIFToken::END_OF_FILE; else if (not is_space(ch)) { state = State::Start; @@ -335,7 +335,7 @@ sac_parser::CIFToken sac_parser::get_next_token() m_token_buffer.clear(); } else if (ch == kEOF) - result = CIFToken::Eof; + result = CIFToken::END_OF_FILE; else if (not is_any_print(ch)) error("invalid character in comment"); break; @@ -344,29 +344,29 @@ sac_parser::CIFToken sac_parser::get_next_token() if (not is_non_blank(ch)) { retract(); - result = CIFToken::Value; + result = CIFToken::VALUE; } else state = State::Value; break; - case State::TextField: + case State::TextItem: if (ch == '\n') - state = State::TextFieldNL; + state = State::TextItemNL; else if (ch == kEOF) error("unterminated textfield"); else if (not is_any_print(ch) and cif::VERBOSE > 2) warning("invalid character in text field '" + std::string({static_cast(ch)}) + "' (" + std::to_string((int)ch) + ")"); break; - case State::TextFieldNL: + case State::TextItemNL: if (is_text_lead(ch) or ch == ' ' or ch == '\t') - state = State::TextField; + state = State::TextItem; else if (ch == ';') { assert(m_token_buffer.size() >= 2); m_token_value = std::string_view(m_token_buffer.data() + 1, m_token_buffer.size() - 3); - result = CIFToken::Value; + result = CIFToken::VALUE; } else if (ch == kEOF) error("unterminated textfield"); @@ -387,7 +387,7 @@ sac_parser::CIFToken sac_parser::get_next_token() if (is_white(ch)) { retract(); - result = CIFToken::Value; + result = CIFToken::VALUE; if (m_token_buffer.size() < 2) error("Invalid quoted string token"); @@ -403,11 +403,11 @@ sac_parser::CIFToken sac_parser::get_next_token() error("invalid character in quoted string"); break; - case State::Tag: + case State::ItemName: if (not is_non_blank(ch)) { retract(); - result = CIFToken::Tag; + result = CIFToken::ITEM_NAME; m_token_value = std::string_view(m_token_buffer.data(), m_token_buffer.size()); } break; @@ -422,7 +422,7 @@ sac_parser::CIFToken sac_parser::get_next_token() if (not is_non_blank(ch)) { retract(); - result = CIFToken::Value; + result = CIFToken::VALUE; m_token_value = std::string_view(m_token_buffer.data(), m_token_buffer.size()); } else @@ -467,7 +467,7 @@ sac_parser::CIFToken sac_parser::get_next_token() if (not is_non_blank(ch)) { retract(); - result = CIFToken::Value; + result = CIFToken::VALUE; m_token_value = std::string_view(m_token_buffer.data(), m_token_buffer.size()); break; } @@ -483,7 +483,7 @@ sac_parser::CIFToken sac_parser::get_next_token() if (VERBOSE >= 5) { std::cerr << get_token_name(result); - if (result != CIFToken::Eof) + if (result != CIFToken::END_OF_FILE) std::cerr << " " << std::quoted(m_token_value); std::cerr << '\n'; } @@ -710,7 +710,7 @@ bool sac_parser::parse_single_datablock(const std::string &datablock, const data void sac_parser::parse_file() { - while (m_lookahead != CIFToken::Eof) + while (m_lookahead != CIFToken::END_OF_FILE) { switch (m_lookahead) { @@ -735,10 +735,10 @@ void sac_parser::parse_file() void sac_parser::parse_global() { match(CIFToken::GLOBAL); - while (m_lookahead == CIFToken::Tag) + while (m_lookahead == CIFToken::ITEM_NAME) { - match(CIFToken::Tag); - match(CIFToken::Value); + match(CIFToken::ITEM_NAME); + match(CIFToken::VALUE); } } @@ -747,7 +747,7 @@ void sac_parser::parse_datablock() static const std::string kUnitializedCategory(""); std::string cat = kUnitializedCategory; // intial value acts as a guard for empty category names - while (m_lookahead == CIFToken::LOOP or m_lookahead == CIFToken::Tag or m_lookahead == CIFToken::SAVE_NAME) + while (m_lookahead == CIFToken::LOOP or m_lookahead == CIFToken::ITEM_NAME or m_lookahead == CIFToken::SAVE_NAME) { switch (m_lookahead) { @@ -757,12 +757,12 @@ void sac_parser::parse_datablock() match(CIFToken::LOOP); - std::vector tags; + std::vector item_names; - while (m_lookahead == CIFToken::Tag) + while (m_lookahead == CIFToken::ITEM_NAME) { std::string catName, itemName; - std::tie(catName, itemName) = split_tag_name(m_token_value); + std::tie(catName, itemName) = split_item_name(m_token_value); if (cat == kUnitializedCategory) { @@ -772,19 +772,19 @@ void sac_parser::parse_datablock() else if (not iequals(cat, catName)) error("inconsistent categories in loop_"); - tags.push_back(itemName); + item_names.push_back(itemName); - match(CIFToken::Tag); + match(CIFToken::ITEM_NAME); } - while (m_lookahead == CIFToken::Value) + while (m_lookahead == CIFToken::VALUE) { produce_row(); - for (auto tag : tags) + for (auto item_name : item_names) { - produce_item(cat, tag, m_token_value); - match(CIFToken::Value); + produce_item(cat, item_name, m_token_value); + match(CIFToken::VALUE); } } @@ -792,10 +792,10 @@ void sac_parser::parse_datablock() break; } - case CIFToken::Tag: + case CIFToken::ITEM_NAME: { std::string catName, itemName; - std::tie(catName, itemName) = split_tag_name(m_token_value); + std::tie(catName, itemName) = split_item_name(m_token_value); if (not iequals(cat, catName)) { @@ -804,11 +804,11 @@ void sac_parser::parse_datablock() produce_row(); } - match(CIFToken::Tag); + match(CIFToken::ITEM_NAME); produce_item(cat, itemName, m_token_value); - match(CIFToken::Value); + match(CIFToken::VALUE); break; } diff --git a/src/pdb/pdb2cif.cpp b/src/pdb/pdb2cif.cpp index d45361db..3c446db1 100644 --- a/src/pdb/pdb2cif.cpp +++ b/src/pdb/pdb2cif.cpp @@ -1123,9 +1123,6 @@ void PDBFileParser::PreParseInput(std::istream &is) if (lookahead.back() == '\r') lookahead.pop_back(); - // if (cif::starts_with(lookahead, "HEADER") == false) - // throw std::runtime_error("This does not look like a PDB file, should start with a HEADER line"); - auto contNr = [&lookahead](int offset, int len) -> int { std::string cs = lookahead.substr(offset, len); @@ -1558,52 +1555,54 @@ void PDBFileParser::ParseTitle() // 11 - 80 Specification compound Description of the molecular components. // list - std::string value{ mRec->vS(11) }; - if (value.find(':') == std::string::npos) - { - // special case for dumb, stripped files - auto &comp = GetOrCreateCompound(1); - comp.mInfo["MOLECULE"] = value; - } - else + if (mRec->is("COMPND")) { - SpecificationListParser p(value); - - for (;;) + std::string value{ mRec->vS(11) }; + if (value.find(':') == std::string::npos) { - std::string key, val; - std::tie(key, val) = p.GetNextSpecification(); - - if (key.empty()) - break; + // special case for dumb, stripped files + auto &comp = GetOrCreateCompound(1); + comp.mInfo["MOLECULE"] = value; + } + else + { + SpecificationListParser p(value); - if (not iequals(key, "MOL_ID") and mCompounds.empty()) + for (;;) { - if (cif::VERBOSE > 0) - std::cerr << "Ignoring invalid COMPND record\n"; - break; - } + std::string key, val; + std::tie(key, val) = p.GetNextSpecification(); - if (key == "MOL_ID") - { - auto &comp = GetOrCreateCompound(stoi(val)); - comp.mTitle = title; - } - else if (key == "CHAIN") - { - for (auto c : cif::split(val, ",")) + if (key.empty()) + break; + + if (not iequals(key, "MOL_ID") and mCompounds.empty()) { - cif::trim(c); - mCompounds.back().mChains.insert(c[0]); + if (cif::VERBOSE > 0) + std::cerr << "Ignoring invalid COMPND record\n"; + break; } + + if (key == "MOL_ID") + { + auto &comp = GetOrCreateCompound(stoi(val)); + comp.mTitle = title; + } + else if (key == "CHAIN") + { + for (auto c : cif::split(val, ",")) + { + cif::trim(c); + mCompounds.back().mChains.insert(c[0]); + } + } + else + mCompounds.back().mInfo[key] = val; } - else - mCompounds.back().mInfo[key] = val; } - } - if (mRec->is("COMPND")) GetNextRecord(); + } // SOURCE Match("SOURCE", false); @@ -1740,7 +1739,7 @@ void PDBFileParser::ParseTitle() int n = 1; cat = getCategory("audit_author"); - value = { mRec->vS(11) }; + std::string value = { mRec->vS(11) }; for (auto author : cif::split(value, ",", true)) { // clang-format off @@ -3646,7 +3645,7 @@ void PDBFileParser::ConstructEntities() PDBChain::AtomRes ar{ resName, resSeq, iCode }; if ((chain.mResiduesSeen.empty() or chain.mResiduesSeen.back() != ar) and - (cif::compound_factory::instance().is_known_peptide(resName) or cif::compound_factory::instance().is_known_base(resName))) + cif::compound_factory::instance().is_monomer(resName)) { chain.mResiduesSeen.push_back(ar); } @@ -3731,11 +3730,8 @@ void PDBFileParser::ConstructEntities() { std::string resName = chain.mResiduesSeen[ix].mMonID; - if (cif::compound_factory::instance().is_known_peptide(resName) or - cif::compound_factory::instance().is_known_base(resName)) - { + if (cif::compound_factory::instance().is_monomer(resName)) chain.mTerIndex = ix + 1; - } InsertChemComp(resName); } @@ -3814,7 +3810,7 @@ void PDBFileParser::ConstructEntities() int residueCount = (residuePerChainCounter[chainID] += 1); // There appears to be a program that writes out HETATM records as ATOM records.... - if (not(cif::compound_factory::instance().is_known_peptide(resName) or cif::compound_factory::instance().is_known_base(resName)) or + if (not cif::compound_factory::instance().is_monomer(resName) or terminatedChains.count(chainID) or (chain.mTerIndex > 0 and residueCount >= chain.mTerIndex)) { @@ -4559,7 +4555,7 @@ void PDBFileParser::ConstructEntities() std::string formula; std::string type; std::string nstd = "."; - std::string formulaWeight; + std::optional formulaWeight; if (compound != nullptr) { @@ -4570,7 +4566,7 @@ void PDBFileParser::ConstructEntities() nstd = "y"; formula = compound->formula(); - formulaWeight = std::to_string(compound->formula_weight()); + formulaWeight = compound->formula_weight(); } if (name.empty()) @@ -4597,7 +4593,7 @@ void PDBFileParser::ConstructEntities() { "id", cc }, { "name", name }, { "formula", formula }, - { "formula_weight", formulaWeight }, + { "formula_weight", formulaWeight, 3 }, { "mon_nstd_flag", nstd }, { "type", type } }); @@ -4712,7 +4708,7 @@ void PDBFileParser::ConstructEntities() } if (formula_weight > 0) - entity["formula_weight"] = formula_weight; + entity.assign({ { "formula_weight", formula_weight, 3 } }); } } @@ -5581,31 +5577,6 @@ void PDBFileParser::ParseCrystallographic() GetNextRecord(); } - else - { - // clang-format off - - // no cryst1, make a simple one, like this: - // CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 - getCategory("cell")->emplace({ - { "entry_id", mStructureID }, // 1 - 6 Record name "CRYST1" - { "length_a", 1 }, // 7 - 15 Real(9.3) a a (Angstroms). - { "length_b", 1 }, // 16 - 24 Real(9.3) b b (Angstroms). - { "length_c", 1 }, // 25 - 33 Real(9.3) c c (Angstroms). - { "angle_alpha", 90 }, // 34 - 40 Real(7.2) alpha alpha (degrees). - { "angle_beta", 90 }, // 41 - 47 Real(7.2) beta beta (degrees). - { "angle_gamma", 90 }, // 48 - 54 Real(7.2) gamma gamma (degrees). - /* goes into symmetry */ // 56 - 66 LString sGroup Space group. - { "Z_PDB", 1 } // 67 - 70 Integer z Z value. - }); - - getCategory("symmetry")->emplace({ - { "entry_id", mStructureID }, - { "space_group_name_H-M", "P 1" }, - { "Int_Tables_number", 1 } - }); - // clang-format on - } } void PDBFileParser::ParseCoordinateTransformation() @@ -6466,7 +6437,12 @@ file read(std::istream &is) // and so the very first character in a valid PDB file // is 'H'. It is as simple as that. - if (ch == 'h' or ch == 'H') + // Well, not quite, Unfortunately... People insisted that + // having only ATOM records also makes up a valid PDB file... + // Since mmCIF files cannot validly start with a letter character + // apart from the letter 'd', the test has changed into the following: + + if (std::isalpha(ch) and std::toupper(ch) != 'D') read_pdb_file(is, result); else { diff --git a/src/pdb/pdb2cif_remark_3.cpp b/src/pdb/pdb2cif_remark_3.cpp index 03c9689a..ab41012d 100644 --- a/src/pdb/pdb2cif_remark_3.cpp +++ b/src/pdb/pdb2cif_remark_3.cpp @@ -1493,8 +1493,8 @@ bool Remark3Parser::parse(const std::string &expMethod, PDBRecord *r, cif::datab auto r1 = cat1.front(); auto r2 = cat2.front(); - for (auto column : cat1.key_fields()) - r2[column] = r1[column].text(); + for (auto item : cat1.key_items()) + r2[item] = r1[item].text(); } } else diff --git a/src/pdb/reconstruct.cpp b/src/pdb/reconstruct.cpp index acadb06d..f761da59 100644 --- a/src/pdb/reconstruct.cpp +++ b/src/pdb/reconstruct.cpp @@ -31,6 +31,304 @@ namespace cif::pdb { +using residue_key_type = std::tuple< + std::optional, + std::optional, + std::optional, + std::optional, + std::optional, + std::optional>; + +template +auto get_either_or(std::optional &a, std::optional &b) +{ + if (a.has_value()) + return a.value(); + else if (b.has_value()) + return b.value(); + else + return T{}; +} + +inline std::string get_asym_id(residue_key_type &k) +{ + return get_either_or(std::get<0>(k), std::get<3>(k)); +} + +inline int get_seq_id(residue_key_type &k) +{ + return get_either_or(std::get<1>(k), std::get<4>(k)); +} + +inline std::string get_comp_id(residue_key_type &k) +{ + return get_either_or(std::get<2>(k), std::get<5>(k)); +} + +inline bool has_asym_id(residue_key_type &k) +{ + return std::get<0>(k).has_value() or std::get<3>(k).has_value(); +} + +inline bool has_seq_id(residue_key_type &k) +{ + return std::get<1>(k).has_value() or std::get<4>(k).has_value(); +} + +inline bool has_comp_id(residue_key_type &k) +{ + return std::get<2>(k).has_value() or std::get<5>(k).has_value(); +} + +condition get_condition(residue_key_type &k) +{ + return key("auth_asym_id") == std::get<0>(k) and + key("auth_seq_id") == std::get<1>(k) and + key("auth_comp_id") == std::get<2>(k) and + key("label_asym_id") == std::get<3>(k) and + key("label_seq_id") == std::get<4>(k) and + key("label_comp_id") == std::get<5>(k); +} + +// -------------------------------------------------------------------- + +void createEntityIDs(datablock &db) +{ + // Suppose the file does not have entity ID's. We have to make up some + + // walk the atoms. For each auth_asym_id we have a new struct_asym. + // Within the same auth_asym_id's check for a break between polymer and + // non-polymer atoms. If found, create new entity + // Each residue with separate seq_id in asym with same auth_asym_id and + // of type non-polymer is a separate struct asym + // + // that should cover it + + auto &atom_site = db["atom_site"]; + auto &cf = compound_factory::instance(); + + std::vector> entities; + + std::string lastAsymID; + int lastSeqID = -1; + std::vector waters; + + for (residue_key_type k : atom_site.rows, + std::optional, + std::optional, + std::optional, + std::optional, + std::optional>( + "auth_asym_id", "auth_seq_id", "auth_comp_id", + "label_asym_id", "label_seq_id", "label_comp_id")) + { + std::string comp_id = get_comp_id(k); + + if (cf.is_water(comp_id)) + { + waters.emplace_back(k); + continue; + } + + std::string asym_id = get_asym_id(k); + int seq_id = get_seq_id(k); + + bool is_monomer = cf.is_monomer(comp_id); + + if (lastAsymID == asym_id and lastSeqID == seq_id and not is_monomer) + continue; + + if (asym_id != lastAsymID or (not is_monomer and lastSeqID != seq_id)) + entities.push_back({}); + + entities.back().emplace_back(k); + + lastAsymID = asym_id; + lastSeqID = seq_id; + } + + std::map entity_ids; + + atom_site.add_item("label_entity_id"); + + for (size_t i = 0; i < entities.size(); ++i) + { + if (entity_ids.contains(i)) + continue; + + auto entity_id = std::to_string(i + 1); + entity_ids[i] = entity_id; + + for (size_t j = i + 1; j < entities.size(); ++j) + { + if (entities[i] == entities[j]) + entity_ids[j] = entity_id; + } + } + + for (size_t ix = 0; auto &e : entities) + { + auto k = e.front(); + const auto &entity_id = entity_ids[ix++]; + + std::string comp_id = get_comp_id(k); + + for (auto &k : e) + atom_site.update_value(get_condition(k), "label_entity_id", entity_id); + } + + if (not waters.empty()) + { + std::string waterEntityID = std::to_string(entities.size() + 1); + for (auto &k : waters) + atom_site.update_value(get_condition(k), "label_entity_id", waterEntityID); + } +} + +void fillLabelAsymID(category &atom_site) +{ + std::map, std::string> mapAuthAsymIDAndEntityToLabelAsymID; + + // pray that label_entity_id is filled in and use that to discriminate between asyms + + if (atom_site.has_item("label_asym_id")) + { + for (const auto &[label_entity_id, auth_asym_id, label_asym_id] : + atom_site.find, std::string, std::string>( + key("label_asym_id") != cif::null, "label_entity_id", "auth_asym_id", "label_asym_id")) + { + if (not label_entity_id.has_value()) + continue; + + auto key = make_tuple(auth_asym_id, *label_entity_id); + auto i = mapAuthAsymIDAndEntityToLabelAsymID.find(key); + + if (i == mapAuthAsymIDAndEntityToLabelAsymID.end()) + mapAuthAsymIDAndEntityToLabelAsymID.emplace(make_pair(key, label_asym_id)); + else if (i->second != label_asym_id) + { + if (cif::VERBOSE > 0) + std::clog << "Inconsistent assignment of label_asym_id for the tuple entity_id: " << *label_entity_id << " and auth_asym_id: " << auth_asym_id << '\n'; + + mapAuthAsymIDAndEntityToLabelAsymID.clear(); + break; + } + } + } + else + { + // horror scenario.. + // We filled in entity_ids, right? use those along with auth_asym_id + // to come up with new label_asym_ids + + atom_site.add_item("label_asym_id"); + + for (auto key : atom_site.rows( + "auth_asym_id", "label_entity_id")) + { + if (not mapAuthAsymIDAndEntityToLabelAsymID.contains(key)) + { + std::string asym_id = cif_id_for_number(mapAuthAsymIDAndEntityToLabelAsymID.size()); + mapAuthAsymIDAndEntityToLabelAsymID[key] = asym_id; + } + } + } + + for (const auto &[key, value] : mapAuthAsymIDAndEntityToLabelAsymID) + { + const auto &[auth_asym_id, label_entity_id] = key; + + atom_site.update_value( + cif::key("label_asym_id") == null and + cif::key("auth_asym_id") == auth_asym_id and + cif::key("label_entity_id") == label_entity_id, + "label_asym_id", value); + } + + // Check to see if we're done + if (atom_site.contains(key("label_asym_id") == cif::null)) + { + // nope, not yet. + throw std::runtime_error("atom_site category still contains records with empty label_asym_id, don't know how to continue"); + } +} + +void fixNegativeSeqID(category &atom_site) +{ + std::set asymsWithNegativeSeqID; + for (auto asym_id : atom_site.find(key("label_seq_id") < 0, "label_asym_id")) + asymsWithNegativeSeqID.emplace(asym_id); + + for (auto asym_id : asymsWithNegativeSeqID) + { + // create a pseudo entity_poly_seq first + + std::vector> poly_seq; + for (auto key : atom_site.find(key("label_asym_id") == asym_id, "auth_seq_id", "label_seq_id")) + { + if (poly_seq.empty() or poly_seq.back() != key) + poly_seq.emplace_back(key); + } + + // simply renumber all items, but only if it is really a poly (i.e. size > 1) + if (poly_seq.size() > 1) + { + int seq_id = 1; + for (const auto &[auth_seq_id, label_seq_id] : poly_seq) + { + for (auto row : atom_site.find(key("label_asym_id") == asym_id and + key("auth_seq_id") == auth_seq_id and + key("label_seq_id") == label_seq_id)) + { + row.assign("label_seq_id", std::to_string(seq_id), false, false); + } + + ++seq_id; + } + } + else if (poly_seq.size() == 1) // a monomer? + { + const auto &[auth_seq_id, label_seq_id] = poly_seq.front(); + + for (auto row : atom_site.find(key("label_asym_id") == asym_id and + key("auth_seq_id") == auth_seq_id and + key("label_seq_id") == label_seq_id)) + { + row.assign("label_seq_id", ".", false, false); + } + } + } +} + +void checkChemCompRecords(datablock &db) +{ + auto &cf = compound_factory::instance(); + auto &chem_comp = db["chem_comp"]; + + for (auto chem_comp_entry : chem_comp) + { + auto compound = cf.create(chem_comp_entry["id"].text()); + + if (not compound) + std::cerr << "Unknown compound: " << chem_comp_entry["id"].text() << '\n'; + else + { + std::vector items; + + if (not chem_comp_entry["type"]) + items.emplace_back(item{ "type", compound->type() }); + if (not chem_comp_entry["name"]) + items.emplace_back(item{ "name", compound->name() }); + if (not chem_comp_entry["formula"]) + items.emplace_back(item{ "formula", compound->formula() }); + if (not chem_comp_entry["formula_weight"]) + items.emplace_back(item{ "formula_weight", compound->formula_weight() }); + + if (not items.empty()) + chem_comp_entry.assign(items); + } + } +} void checkAtomRecords(datablock &db) { @@ -42,46 +340,50 @@ void checkAtomRecords(datablock &db) auto &atom_type = db["atom_type"]; auto &chem_comp = db["chem_comp"]; + // Some common errors: missing label_asym_id for some of the atom records + if (atom_site.contains(key("label_asym_id") == cif::null)) + fillLabelAsymID(atom_site); + + // And negative seq_id values + if (atom_site.contains(key("label_seq_id") < 0)) + fixNegativeSeqID(atom_site); + for (auto row : atom_site) { - const auto &[symbol, label_asym_id, auth_asym_id, label_comp_id, auth_comp_id, label_seq_id, auth_seq_id, label_atom_id, auth_atom_id] = - row.get, std::optional, std::optional, std::optional, - std::optional, std::optional, std::optional, std::optional>( - "type_symbol", "label_asym_id", "auth_asym_id", "label_comp_id", "auth_comp_id", "label_seq_id", "auth_seq_id", "label_atom_id", "auth_atom_id"); - - if (symbol.empty()) + residue_key_type k = row.get, + std::optional, + std::optional, + std::optional, + std::optional, + std::optional>( + "auth_asym_id", "auth_seq_id", "auth_comp_id", + "label_asym_id", "label_seq_id", "label_comp_id"); + + if (row["type_symbol"].empty()) throw std::runtime_error("Missing type symbol in atom_site record"); + std::string symbol{ row["type_symbol"].text() }; if (atom_type.count("symbol"_key == symbol) == 0) atom_type.emplace({ { "symbol", symbol } }); - if (not(label_asym_id.has_value() or auth_asym_id.has_value())) + if (not has_asym_id(k)) throw std::runtime_error("atom_site records does not have a label_asym_id nor an auth_asym_id, cannot continue"); - if (not(label_comp_id.has_value() or auth_comp_id.has_value())) + if (not has_comp_id(k)) throw std::runtime_error("atom_site records does not have a label_comp_id nor an auth_comp_id, cannot continue"); - if (not(label_atom_id.has_value() or auth_atom_id.has_value())) + if (not has_seq_id(k)) throw std::runtime_error("atom_site records does not have a label_atom_id nor an auth_atom_id, cannot continue"); - std::string asym_id = label_asym_id.value_or(*auth_asym_id); - std::string comp_id = label_comp_id.value_or(*auth_comp_id); + std::string asym_id = get_asym_id(k); + std::string comp_id = get_comp_id(k); - bool is_peptide = cf.is_known_peptide(comp_id); + bool is_peptide = cf.is_peptide(comp_id); auto compound = cf.create(comp_id); if (not compound) throw std::runtime_error("Missing compound information for " + comp_id); - std::string mon_nstd_flag("."); - if (is_peptide) - { - if (compound_factory::kAAMap.find(comp_id) != compound_factory::kAAMap.end()) - mon_nstd_flag = "y"; - else - mon_nstd_flag = "n"; - } - auto chem_comp_entry = chem_comp.find_first("id"_key == comp_id); if (not chem_comp_entry) @@ -89,7 +391,7 @@ void checkAtomRecords(datablock &db) chem_comp.emplace({ // { "id", comp_id }, { "type", compound->type() }, - { "mon_nstd_flag", mon_nstd_flag }, + { "mon_nstd_flag", cf.is_std_monomer(comp_id) ? "y" : "n" }, { "name", compound->name() }, { "formula", compound->formula() }, { "formula_weight", compound->formula_weight() } }); @@ -101,7 +403,7 @@ void checkAtomRecords(datablock &db) if (not chem_comp_entry["type"]) items.emplace_back(item{ "type", compound->type() }); if (not chem_comp_entry["mon_nstd_flag"]) - items.emplace_back(item{ "mon_nstd_flag", mon_nstd_flag }); + items.emplace_back(item{ "mon_nstd_flag", cf.is_std_monomer(comp_id) ? "y" : "n" }); if (not chem_comp_entry["name"]) items.emplace_back(item{ "name", compound->name() }); if (not chem_comp_entry["formula"]) @@ -110,23 +412,135 @@ void checkAtomRecords(datablock &db) items.emplace_back(item{ "formula_weight", compound->formula_weight() }); if (not items.empty()) - chem_comp_entry.assign(std::move(items)); + chem_comp_entry.assign(items); } - if (is_peptide and not(label_seq_id.has_value() or auth_seq_id.has_value())) + if (is_peptide and not has_seq_id(k)) throw std::runtime_error("atom_site record has peptide comp_id but no sequence number, cannot continue"); - std::string seq_id; - if (label_seq_id.has_value()) - seq_id = std::to_string(*label_seq_id); - else if (auth_seq_id.has_value()) - seq_id = *auth_seq_id; - - row.assign({ // - { "auth_asym_id", auth_asym_id.value_or(*label_asym_id) }, - { "auth_seq_id", auth_seq_id.value_or(std::to_string(*label_seq_id)) }, - { "auth_comp_id", auth_comp_id.value_or(*label_comp_id) }, - { "auth_atom_id", auth_atom_id.value_or(*label_atom_id) } }); + int seq_id = get_seq_id(k); + + if (row["label_seq_id"].empty()) + row["label_seq_id"] = std::to_string(seq_id); + + if (row["label_atom_id"].empty()) + row["label_atom_id"] = row["auth_atom_id"].text(); + if (row["label_asym_id"].empty()) + row["label_asym_id"] = row["auth_asym_id"].text(); + if (row["label_seq_id"].empty()) + row["label_seq_id"] = row["auth_seq_id"].text(); + if (row["label_comp_id"].empty()) + row["label_comp_id"] = row["auth_comp_id"].text(); + if (row["label_atom_id"].empty()) + row["label_atom_id"] = row["auth_atom_id"].text(); + + // Rewrite the coordinates and other items that look better in a fixed format + // Be careful not to nuke invalidly formatted data here + for (auto [item_name, prec] : std::vector>{ + { "cartn_x", 3 }, + { "cartn_y", 3 }, + { "cartn_z", 3 }, + { "occupancy", 2 }, + { "b_iso_or_equiv", 2 } }) + { + if (row[item_name].empty()) + continue; + + float v; + auto s = row.get(item_name); + if (auto [ptr, ec] = cif::from_chars(s.data(), s.data() + s.length(), v); ec != std::errc()) + continue; + + if (s.length() < prec + 1 or s[s.length() - prec - 1] != '.') + { + char b[12]; + + if (auto [ptr, ec] = cif::to_chars(b, b + sizeof(b), v, cif::chars_format::fixed, prec); ec == std::errc()) + row.assign(item_name, { b, static_cast(ptr - b) }, false, false); + } + } + } + + // auto *cv = atom_site.get_cat_validator(); + // if (cv) + // { + // // See if there are items that are no longer known + // for (auto item_name : atom_site.get_items()) + // { + // if (cv->get_validator_for_item(item_name) != nullptr) + // continue; + + // auto r = atom_site.find_first(key(item_name) != null); + // if (not r) + // { + // if (cif::VERBOSE > 0) + // std::clog << "Dropping unknown item " << item_name << '\n'; + + // atom_site.remove_item(item_name); + // } + // else if (cif::VERBOSE > 0) + // std::clog << "Keeping unknown item " << std::quoted(item_name) << " in atom_site since it is not empty\n"; + // } + // } +} + +void checkAtomAnisotropRecords(datablock &db) +{ + using namespace literals; + + auto &atom_site = db["atom_site"]; + auto &atom_site_anisotrop = db["atom_site_anisotrop"]; + + // auto m_validator = db.get_validator(); + // if (not m_validator) + // return; + + std::vector to_be_deleted; + + bool warnReplaceTypeSymbol = true; + for (auto row : atom_site_anisotrop) + { + auto parents = atom_site_anisotrop.get_parents(row, atom_site); + if (parents.size() != 1) + { + to_be_deleted.emplace_back(row); + continue; + } + + // this happens sometimes (Phenix): + + auto parent = parents.front(); + + if (row["type_symbol"].empty()) + row["type_symbol"] = parent["type_symbol"].text(); + else if (row["type_symbol"].text() != parent["type_symbol"].text()) + { + if (cif::VERBOSE and std::exchange(warnReplaceTypeSymbol, false)) + std::clog << "Replacing type_symbol in atom_site_anisotrop record(s)\n"; + row["type_symbol"] != parent["type_symbol"].text(); + } + + if (row["pdbx_auth_alt_id"].empty()) + row["pdbx_auth_alt_id"] = parent["pdbx_auth_alt_id"].text(); + if (row["pdbx_label_seq_id"].empty()) + row["pdbx_label_seq_id"] = parent["label_seq_id"].text(); + if (row["pdbx_label_asym_id"].empty()) + row["pdbx_label_asym_id"] = parent["label_asym_id"].text(); + if (row["pdbx_label_atom_id"].empty()) + row["pdbx_label_atom_id"] = parent["label_atom_id"].text(); + if (row["pdbx_label_comp_id"].empty()) + row["pdbx_label_comp_id"] = parent["label_comp_id"].text(); + if (row["pdbx_PDB_model_num"].empty()) + row["pdbx_PDB_model_num"] = parent["pdbx_PDB_model_num"].text(); + } + + if (not to_be_deleted.empty()) + { + if (cif::VERBOSE > 0) + std::clog << "Dropped " << to_be_deleted.size() << " anisotrop records since they did not have exactly one parent\n"; + + for (auto row : to_be_deleted) + atom_site_anisotrop.erase(row); } } @@ -135,14 +549,18 @@ void createStructAsym(datablock &db) auto &atom_site = db["atom_site"]; auto &struct_asym = db["struct_asym"]; - for (auto label_asym_id : atom_site.rows("label_asym_id")) + for (const auto &[label_asym_id, entity_id] : atom_site.rows("label_asym_id", "label_entity_id")) { if (label_asym_id.empty()) throw std::runtime_error("File contains atom_site records without a label_asym_id"); if (struct_asym.count(key("id") == label_asym_id) == 0) { - struct_asym.emplace({ // - { "id", label_asym_id } }); + struct_asym.emplace({ + // clang-format off + { "id", label_asym_id }, + { "entity_id", entity_id } + //clang-format on + }); } } } @@ -154,39 +572,39 @@ void createEntity(datablock &db) auto &cf = compound_factory::instance(); auto &atom_site = db["atom_site"]; - atom_site.add_column("label_entity_id"); + atom_site.add_item("label_entity_id"); auto &struct_asym = db["struct_asym"]; - struct_asym.add_column("entity_id"); + struct_asym.add_item("entity_id"); - std::map>> asyms; + std::map>> asyms; for (auto asym_id : db["struct_asym"].rows("id")) { int last_seq_id = -1; - for (const auto &[comp_id, seq_id] : atom_site.find("label_asym_id"_key == asym_id, "label_comp_id", "label_seq_id")) + for (const auto &[comp_id, seq_id] : atom_site.find("label_asym_id"_key == asym_id, "label_comp_id", "label_seq_id")) { if (seq_id == last_seq_id) continue; - + last_seq_id = seq_id; asyms[asym_id].emplace_back(comp_id, last_seq_id); } } - auto less = [](const std::vector> &a, const std::vector> &b) + auto less = [](const std::vector> &a, const std::vector> &b) { int d = static_cast(a.size()) - static_cast(b.size()); return d == 0 ? a > b : d > 0; }; - std::set>,decltype(less)> entities(less); + std::set>, decltype(less)> entities(less); for (const auto &[asym_id, content] : asyms) entities.emplace(content); - + auto water_weight = cf.create("HOH")->formula_weight(); int poly_count = 0; @@ -230,7 +648,7 @@ void createEntity(datablock &db) { if (ac != content) continue; - + atom_site.update_value("label_asym_id"_key == asym_id, "label_entity_id", entity_id); struct_asym.update_value("id"_key == asym_id, "entity_id", entity_id); @@ -240,13 +658,12 @@ void createEntity(datablock &db) count = atom_site.count("label_asym_id"_key == asym_id and "label_atom_id"_key == "O"); } - entity.emplace({ // + entity.emplace({ // { "id", entity_id }, { "type", type }, { "pdbx_description", desc }, { "formula_weight", weight }, - { "pdbx_number_of_molecules", count } - }); + { "pdbx_number_of_molecules", count } }); } } @@ -263,16 +680,17 @@ void createEntityPoly(datablock &db) { std::string type; int last_seq_id = -1; - std::string seq, seq_can; + std::map seq, seq_can; bool non_std_monomer = false; bool non_std_linkage = false; - std::string pdb_strand_id; + std::vector pdb_strand_ids; - for (const auto &[comp_id, seq_id, auth_asym_id] : atom_site.find("label_entity_id"_key == entity_id, "label_comp_id", "label_seq_id", "auth_asym_id")) + for (const auto &[comp_id, seq_id, auth_asym_id] : atom_site.find( + "label_entity_id"_key == entity_id, "label_comp_id", "label_seq_id", "auth_asym_id")) { if (seq_id == last_seq_id) continue; - + last_seq_id = seq_id; auto c = cf.create(comp_id); @@ -280,16 +698,20 @@ void createEntityPoly(datablock &db) std::string letter; char letter_can; - // TODO: Perhaps we should improve this... + // TODO: Perhaps we should improve this... if (type != "other") { std::string c_type; - if (cf.is_known_base(comp_id)) + if (cf.is_base(comp_id)) { c_type = "polydeoxyribonucleotide"; - letter = letter_can = compound_factory::kBaseMap.at(comp_id); + letter_can = compound_factory::kBaseMap.at(comp_id); + if (comp_id.length() == 1) + letter = letter_can; + else + letter = '(' + letter_can + ')'; } - else if (cf.is_known_peptide(comp_id)) + else if (cf.is_peptide(comp_id)) { c_type = "polypeptide(L)"; letter = letter_can = compound_factory::kAAMap.at(comp_id); @@ -301,7 +723,7 @@ void createEntityPoly(datablock &db) letter_can = c->one_letter_code(); if (letter_can == 0) letter_can = 'X'; - + letter = '(' + comp_id + ')'; non_std_linkage = true; @@ -326,40 +748,60 @@ void createEntityPoly(datablock &db) type = "other"; } - seq += letter; - seq_can += letter_can; + seq[auth_asym_id] += letter; + seq_can[auth_asym_id] += letter_can; - pdb_strand_id = auth_asym_id; + if (find(pdb_strand_ids.begin(), pdb_strand_ids.end(), auth_asym_id) == pdb_strand_ids.end()) + pdb_strand_ids.emplace_back(auth_asym_id); } - for (auto i = seq.begin() + 80; i < seq.end(); i += 80) - i = seq.insert(i, '\n') + 1; - - for (auto i = seq_can.begin() + 76; i < seq_can.end(); i += 76) + // sanity check, each seq should be the same + + std::string entity_seq; + std::string entity_seq_can; + + for (const auto &[auth_asym_id_1, seq_1] : seq) + { + if (entity_seq.empty()) + { + entity_seq = seq_1; + entity_seq_can = seq_can[auth_asym_id_1]; + } + + for (const auto &[auth_asym_id_2, seq_2] : seq) + { + if (auth_asym_id_1 != auth_asym_id_2 and seq_1 != seq_2) + throw std::runtime_error("Inconsistent sequences for auth_asym_id " + auth_asym_id_1 + " and " + auth_asym_id_2); + } + } + + for (auto i = entity_seq.begin() + 80; i < entity_seq.end(); i += 80) + i = entity_seq.insert(i, '\n') + 1; + + for (auto i = entity_seq_can.begin() + 76; i < entity_seq_can.end(); i += 76) { auto j = i; - while (j < i + 4 and j < seq_can.end()) + while (j < i + 4 and j < entity_seq_can.end()) { if (*j == '(') break; ++j; } - if (j < seq_can.end()) - i = seq_can.insert(j, '\n') + 1; + if (j < entity_seq_can.end()) + i = entity_seq_can.insert(j, '\n') + 1; else i = j; } - entity_poly.emplace({ // + entity_poly.emplace({ // { "entity_id", entity_id }, { "type", type }, { "nstd_linkage", non_std_linkage }, { "nstd_monomer", non_std_monomer }, - { "pdbx_seq_one_letter_code", seq }, - { "pdbx_seq_one_letter_code_can", seq_can }, - { "pdbx_strand_id", pdb_strand_id } - }); + { "pdbx_seq_one_letter_code", entity_seq }, + { "pdbx_seq_one_letter_code_can", entity_seq_can }, + { "pdbx_strand_id", join(pdb_strand_ids, ",") } }); } } @@ -381,7 +823,7 @@ void createEntityPolySeq(datablock &db) std::string last_comp_id; std::string asym_id = struct_asym.find_first("entity_id"_key == entity_id, "id"); - for (const auto &[comp_id, seq_id] : atom_site.find("label_entity_id"_key == entity_id and "label_asym_id"_key == asym_id, "label_comp_id", "label_seq_id")) + for (const auto &[comp_id, seq_id] : atom_site.find("label_entity_id"_key == entity_id and "label_asym_id"_key == asym_id, "label_comp_id", "label_seq_id")) { bool hetero = false; @@ -395,27 +837,22 @@ void createEntityPolySeq(datablock &db) if (hetero) { - entity_poly_seq.back().assign({ - { "hetero", true } - }); + entity_poly_seq.back().assign({ { "hetero", true } }); } - entity_poly_seq.emplace({ // + entity_poly_seq.emplace({ // { "entity_id", entity_id }, { "num", seq_id }, { "mon_id", comp_id }, - { "hetero", hetero } - }); - + { "hetero", hetero } }); + last_seq_id = seq_id; last_comp_id = comp_id; } // you cannot assume this is correct... entity_poly_seq.sort([](row_handle a, row_handle b) - { - return a.get("num") < b.get("num"); - }); + { return a.get("num") < b.get("num"); }); } } @@ -432,21 +869,32 @@ void createPdbxPolySeqScheme(datablock &db) auto &struct_asym = db["struct_asym"]; auto &pdbx_poly_seq_scheme = db["pdbx_poly_seq_scheme"]; - for (const auto &[entity_id, pdb_strand_id] : entity_poly.rows("entity_id", "pdbx_strand_id")) + // Find the mapping between asym_id and pdb_strand_id first + std::map asym_id_to_pdb_strand_map; + + for (const auto &[entity_id, pdb_strand_ids] : entity_poly.rows("entity_id", "pdbx_strand_id")) + { + for (auto pdb_strand_id : split(pdb_strand_ids, ",")) + { + auto asym_id = atom_site.find_first(key("label_entity_id") == entity_id and key("auth_asym_id") == pdb_strand_id, "label_asym_id"); + asym_id_to_pdb_strand_map[asym_id] = pdb_strand_id; + } + } + + for (auto &entity_id : entity_poly.rows("entity_id")) { for (auto asym_id : struct_asym.find("entity_id"_key == entity_id, "id")) { - for (const auto &[comp_id, num, hetero] : entity_poly_seq.find("entity_id"_key == entity_id, "mon_id", "num", "hetero")) + for (const auto &[comp_id, num, hetero] : entity_poly_seq.find("entity_id"_key == entity_id, "mon_id", "num", "hetero")) { const auto &[auth_seq_num, auth_mon_id, ins_code] = - atom_site.find_first>( + atom_site.find_first>( "label_asym_id"_key == asym_id and "label_seq_id"_key == num, - "auth_seq_id", "auth_comp_id", "pdbx_PDB_ins_code" - ); - + "auth_seq_id", "auth_comp_id", "pdbx_PDB_ins_code"); + pdbx_poly_seq_scheme.emplace({ // { "asym_id", asym_id }, - { "entity_id", entity_id }, + { "entity_id", entity_id }, { "seq_id", num }, { "mon_id", comp_id }, { "ndb_seq_num", num }, @@ -454,16 +902,89 @@ void createPdbxPolySeqScheme(datablock &db) { "auth_seq_num", auth_seq_num }, { "pdb_mon_id", auth_mon_id }, { "auth_mon_id", auth_mon_id }, - { "pdb_strand_id", pdb_strand_id }, + { "pdb_strand_id", asym_id_to_pdb_strand_map[asym_id] }, { "pdb_ins_code", ins_code }, - { "hetero", hetero } - }); + { "hetero", hetero } }); } } } } -void reconstruct_pdbx(file &file, std::string_view dictionary) +// Some programs write out a ndb_poly_seq_scheme, which has been replaced by pdbx_poly_seq_scheme +void comparePolySeqSchemes(datablock &db) +{ + auto &ndb_poly_seq_scheme = db["ndb_poly_seq_scheme"]; + auto &pdbx_poly_seq_scheme = db["pdbx_poly_seq_scheme"]; + + // Since often ndb_poly_seq_scheme only contains an id and mon_id item + // we assume that it should match the accompanying pdbx_poly_seq + + std::vector asym_ids_ndb, asym_ids_pdbx; + + for (auto asym_id : ndb_poly_seq_scheme.rows("id")) + { + auto i = std::lower_bound(asym_ids_ndb.begin(), asym_ids_ndb.end(), asym_id); + if (i == asym_ids_ndb.end() or *i != asym_id) + asym_ids_ndb.insert(i, asym_id); + } + + for (auto asym_id : pdbx_poly_seq_scheme.rows("asym_id")) + { + auto i = std::lower_bound(asym_ids_pdbx.begin(), asym_ids_pdbx.end(), asym_id); + if (i == asym_ids_pdbx.end() or *i != asym_id) + asym_ids_pdbx.insert(i, asym_id); + } + + // If we have different Asym ID's assume the ndb is invalid. + if (asym_ids_ndb != asym_ids_pdbx) + { + if (cif::VERBOSE > 0) + std::clog << "The asym ID's of ndb_poly_seq_scheme and pdbx_poly_seq_scheme are not equal, dropping ndb_poly_seq_scheme\n"; + ndb_poly_seq_scheme.clear(); + } + else + { + for (const auto &asym_id : asym_ids_ndb) + { + bool valid = true; + + auto ndb_range = ndb_poly_seq_scheme.find(key("id") == asym_id); + auto pdbx_range = pdbx_poly_seq_scheme.find(key("asym_id") == asym_id); + + for (auto ndb_i = ndb_range.begin(), pdbx_i = pdbx_range.begin(); + ndb_i != ndb_range.end() or pdbx_i != pdbx_range.end(); ++ndb_i, ++pdbx_i) + { + if (ndb_i == ndb_range.end() or pdbx_i == pdbx_range.end()) + { + if (cif::VERBOSE > 0) + std::clog << "The sequences in ndb_poly_seq_scheme and pdbx_poly_seq_scheme are unequal in size for asym ID " << asym_id << '\n'; + valid = false; + break; + } + + auto ndb_mon_id = ndb_i->get("mon_id"); + auto pdbx_mon_id = pdbx_i->get("mon_id"); + + if (ndb_mon_id != pdbx_mon_id) + { + if (cif::VERBOSE > 0) + std::clog << "The sequences in ndb_poly_seq_scheme and pdbx_poly_seq_scheme contain different mon ID's for asym ID " << asym_id << '\n'; + valid = false; + break; + } + } + + if (not valid) + { + if (cif::VERBOSE > 0) + std::clog << "Dropping asym ID " << asym_id << " from ndb_poly_seq_scheme\n"; + ndb_poly_seq_scheme.erase(key("id") == asym_id); + } + } + } +} + +bool reconstruct_pdbx(file &file, std::string_view dictionary) { if (file.empty()) throw std::runtime_error("Cannot reconstruct PDBx, file seems to be empty"); @@ -498,64 +1019,262 @@ void reconstruct_pdbx(file &file, std::string_view dictionary) entry_id = entry.front().get("id"); } + // Start with chem_comp, it is often missing many fields + // that can easily be filled in. + checkChemCompRecords(db); + + // If the data is really horrible, it might not contain entities + if (not db["atom_site"].find_first(key("label_entity_id") != null)) + createEntityIDs(db); + + // Now see if atom records make sense at all + checkAtomRecords(db); + + std::vector invalidCategories; + + // clean up each category for (auto &cat : db) { - auto cv = validator.get_validator_for_category(cat.name()); - if (not cv) - continue; - - for (auto link : validator.get_links_for_child(cat.name())) + try { - if (link->m_parent_category != "entry") + auto cv = validator.get_validator_for_category(cat.name()); + if (not cv) continue; - // So, this cat should have a link to the entry + // Start by renaming items that may have old names based on alias info - auto pk = find(link->m_parent_keys.begin(), link->m_parent_keys.end(), "id"); - if (pk == link->m_parent_keys.end()) - continue; + for (auto item_name : cat.get_items()) + { + auto iv = cv->get_validator_for_item(item_name); + if (iv) // know, must be OK then` + continue; - auto ix = pk - link->m_parent_keys.begin(); - auto key = link->m_child_keys[ix]; + iv = cv->get_validator_for_aliased_item(item_name); + if (not iv) + continue; - for (auto row : cat) + if (cif::VERBOSE > 0) + std::clog << "Renaming " << item_name << " to " << iv->m_item_name << " in category " << cat.name() << '\n'; + cat.rename_item(item_name, iv->m_item_name); + } + + // In case a single ID field is missing, add it + if (cv->m_keys.size() == 1 and not cat.has_item(cv->m_keys.front())) { - row.assign({ { key, entry_id } }); + std::string key = cv->m_keys.front(); + + auto iv = cv->get_validator_for_item(key); + bool number = iv != nullptr and + iv->m_type != nullptr and + iv->m_type->m_primitive_type == cif::DDL_PrimitiveType::Numb; + + for (size_t ix = 0; auto row : cat) + { + if (number) + row.assign(key, std::to_string(++ix), false, false); + else + row.assign(key, cif::cif_id_for_number(ix++), false, false); + } } - } - // See if all categories that need a key do have a value - if (cv->m_keys.size() == 1) - { - auto key = cv->m_keys.front(); - for (auto row : cat) + for (auto link : validator.get_links_for_child(cat.name())) + { + if (link->m_parent_category != "entry") + continue; + + // So, this cat should have a link to the entry + + auto pk = find(link->m_parent_keys.begin(), link->m_parent_keys.end(), "id"); + if (pk == link->m_parent_keys.end()) + continue; + + auto ix = pk - link->m_parent_keys.begin(); + auto key = link->m_child_keys[ix]; + + for (auto row : cat) + { + row.assign({ { key, entry_id } }); + } + } + + // Fill in all mandatory items + for (auto item : cv->m_mandatory_items) { - auto ord = row.get(key.c_str()); - if (ord.empty()) - row.assign({ // - { key, cat.get_unique_id([](int nr) - { return std::to_string(nr); }) } }); + if (not cat.has_item(item)) + { + if (cif::VERBOSE > 0) + std::clog << "Adding mandatory item " << item << " to category " << cat.name() << '\n'; + + cat.add_item(item); + + cat.update_value(all(), item, "?"); + } } + + // validate all values, and if they do not validate replace the content with an unknown flag + for (auto item_name : cat.get_items()) + { + auto iv = cv->get_validator_for_item(item_name); + if (not iv) + { + // Drop this item + cat.remove_item(item_name); + continue; + } + + auto ix = cat.get_item_ix(item_name); + + for (auto row : cat) + { + std::error_code ec; + std::string_view value = row[ix].text(); + + if (not iv->validate_value(value, ec)) + { + if (cif::VERBOSE > 0) + std::clog << "Replacing value (" << std::quoted(value) << ") for item " << item_name << " in category " << cat.name() << " since it does not validate\n"; + + row[ix] = "?"; + } + } + } + + enum class State + { + Start, + MissingKeys, + DuplicateKeys + } state = State::Start; + + for (;;) + { + // See if we can build an index + try + { + cat.set_validator(&validator, db); + } + catch (const missing_key_error &ex) + { + if (state == State::MissingKeys) + { + if (cif::VERBOSE > 0) + std::clog << "Repairing failed for category " << cat.name() << ", missing keys remain: " << ex.what() << '\n'; + + throw; + } + + state = State::MissingKeys; + + auto key = ex.get_key(); + + if (cif::VERBOSE > 0) + std::clog << "Need to add key " << key << " to category " << cat.name() << '\n'; + + for (auto row : cat) + { + auto ord = row.get(key.c_str()); + if (ord.empty()) + row.assign({ // + { key, cat.get_unique_value(key) } }); + } + + continue; + } + catch (const duplicate_key_error &ex) + { + if (state == State::DuplicateKeys) + { + if (cif::VERBOSE > 0) + std::clog << "Repairing failed for category " << cat.name() << ", duplicate keys remain: " << ex.what() << '\n'; + + throw; + } + + state = State::DuplicateKeys; + + if (cif::VERBOSE > 0) + std::clog << "Attempt to fix " << cat.name() << " failed: " << ex.what() << '\n'; + + // replace items that do not define a relation to a parent + + std::set replaceableKeys; + for (auto key : cv->m_keys) + { + bool replaceable = true; + for (auto lv : validator.get_links_for_child(cat.name())) + { + if (find(lv->m_child_keys.begin(), lv->m_child_keys.end(), key) != lv->m_child_keys.end()) + { + replaceable = false; + break; + } + } + + if (replaceable) + replaceableKeys.insert(key); + } + + if (replaceableKeys.empty()) + throw std::runtime_error("Cannot repair category " + cat.name() + " since it contains duplicate keys that cannot be replaced"); + + for (auto key : replaceableKeys) + { + for (auto row : cat) + row.assign(key, cat.get_unique_value(key), false, false); + } + + continue; + } + + break; + } + } + catch (const std::exception &ex) + { + if (cif::VERBOSE > 0) + std::clog << ex.what() << '\n'; + + std::clog << "Will drop category " << cat.name() << " since it cannot be repaired\n"; + + invalidCategories.emplace_back(cat.name()); } } - file.load_dictionary(dictionary); + for (auto cat_name : invalidCategories) + { + auto i = find_if(db.begin(), db.end(), [cat_name](const category &cat) + { return cat.name() == cat_name; }); + if (i != db.end()) + db.erase(i); + } - // Now create any missing categories + db["chem_comp"].reorder_by_index(); - // First, see if atom records make sense at all - // Will take care of atom_type and chem_comp as well. - checkAtomRecords(db); + file.load_dictionary(dictionary); + if (db.get("atom_site_anisotrop")) + checkAtomAnisotropRecords(db); + + // Now create any missing categories // Next make sure we have struct_asym records if (db.get("struct_asym") == nullptr) createStructAsym(db); - + if (db.get("entity") == nullptr) createEntity(db); if (db.get("pdbx_poly_seq_scheme") == nullptr) createPdbxPolySeqScheme(db); + + if (db.get("ndb_poly_seq_scheme") != nullptr) + comparePolySeqSchemes(db); + + // skip unknown categories for now + bool valid = true; + for (auto &cat : db) + valid = valid and (cat.get_cat_validator() == nullptr or cat.is_valid()); + + return valid and is_valid_pdbx_file(file, dictionary); } } // namespace cif::pdb diff --git a/src/pdb/validate-pdbx.cpp b/src/pdb/validate-pdbx.cpp index 298de01d..e596a393 100644 --- a/src/pdb/validate-pdbx.cpp +++ b/src/pdb/validate-pdbx.cpp @@ -69,26 +69,65 @@ condition get_parents_condition(const validator &validator, row_handle rh, const bool is_valid_pdbx_file(const file &file, std::string_view dictionary) { - using namespace cif::literals; + std::error_code ec; + bool result = is_valid_pdbx_file(file, dictionary, ec); + return result and ec == std::errc(); +} - auto &cf = cif::compound_factory::instance(); - auto &validator = cif::validator_factory::instance().operator[](dictionary); +bool is_valid_pdbx_file(const file &file, std::error_code &ec) +{ + bool result = false; + + if (file.empty()) + ec = make_error_code(validation_error::empty_file); + else + { + std::string dictionary = "mmcif_pdbx"; + + for (auto &db : file) + { + auto audit_conform = db.get("audit_conform"); + if (audit_conform == nullptr) + continue; + + if (not audit_conform->empty()) + { + auto specified_dict = audit_conform->front()["dict_name"]; + if (not specified_dict.empty()) + dictionary = specified_dict.as(); + } + + break; + } + + result = is_valid_pdbx_file(file, dictionary, ec); + } + + return result; +} + +bool is_valid_pdbx_file(const file &file, std::string_view dictionary, std::error_code &ec) +{ + using namespace cif::literals; bool result = true; try { + auto &cf = cif::compound_factory::instance(); + auto &validator = cif::validator_factory::instance().operator[](dictionary); + if (file.empty()) - throw validation_error("Empty file"); + throw std::runtime_error("Empty file"); auto &db = file.front(); if (db.empty()) - throw validation_error("Empty datablock"); + throw std::runtime_error("Empty datablock"); auto &atom_site = db["atom_site"]; if (atom_site.empty()) - throw validation_error("Empty or missing atom_site category"); + throw std::runtime_error("Empty or missing atom_site category"); auto &pdbx_poly_seq_scheme = db["pdbx_poly_seq_scheme"]; @@ -106,34 +145,38 @@ bool is_valid_pdbx_file(const file &file, std::string_view dictionary) last_seq_id = *seq_id; auto comp_id = r.get("label_comp_id"); - if (not cf.is_known_peptide(comp_id)) + if (not cf.is_monomer(comp_id)) continue; auto p = pdbx_poly_seq_scheme.find(get_parents_condition(validator, r, pdbx_poly_seq_scheme)); if (p.size() != 1) - throw validation_error("For each residue in atom_site that is a residue in a polymer there should be exactly one pdbx_poly_seq_scheme record"); + { + if (cif::VERBOSE > 0) + std::clog << "In atom_site record: " << r["id"].text() << '\n'; + throw std::runtime_error("For each monomer in atom_site there should be exactly one pdbx_poly_seq_scheme record"); + } } auto &entity = db["entity"]; if (entity.empty()) - throw validation_error("Entity category is missing or empty"); + throw std::runtime_error("Entity category is missing or empty"); auto &entity_poly = db["entity_poly"]; if (entity_poly.empty()) - throw validation_error("Entity_poly category is missing or empty"); + throw std::runtime_error("Entity_poly category is missing or empty"); auto &entity_poly_seq = db["entity_poly_seq"]; if (entity_poly_seq.empty()) - throw validation_error("Entity_poly_seq category is missing or empty"); + throw std::runtime_error("Entity_poly_seq category is missing or empty"); auto &struct_asym = db["struct_asym"]; if (struct_asym.empty()) - throw validation_error("struct_asym category is missing or empty"); + throw std::runtime_error("struct_asym category is missing or empty"); for (auto entity_id : entity.find("type"_key == "polymer", "id")) { if (entity_poly.count("entity_id"_key == entity_id) != 1) - throw validation_error("There should be exactly one entity_poly record per polymer entity"); + throw std::runtime_error("There should be exactly one entity_poly record per polymer entity"); const auto entity_poly_type = entity_poly.find1("entity_id"_key == entity_id, "type"); @@ -151,7 +194,7 @@ bool is_valid_pdbx_file(const file &file, std::string_view dictionary) "seq_id"_key == num and "hetero"_key == hetero) != 1) { - throw validation_error("For each entity_poly_seq record there should be exactly one pdbx_poly_seq record"); + throw std::runtime_error("For each entity_poly_seq record there should be exactly one pdbx_poly_seq record"); } } } @@ -163,11 +206,11 @@ bool is_valid_pdbx_file(const file &file, std::string_view dictionary) "num"_key == seq_id and "hetero"_key == hetero) != 1) { - throw validation_error("For each pdbx_poly_seq/struct_asym record there should be exactly one entity_poly_seq record"); + throw std::runtime_error("For each pdbx_poly_seq/struct_asym record there should be exactly one entity_poly_seq record"); } if ((mon_per_seq_id[seq_id].size() > 1) != hetero) - throw validation_error("Mismatch between the hetero flag in the poly seq schemes and the number residues per seq_id"); + throw std::runtime_error("Mismatch between the hetero flag in the poly seq schemes and the number residues per seq_id"); } for (const auto &[seq_id, mon_ids] : mon_per_seq_id) @@ -183,8 +226,8 @@ bool is_valid_pdbx_file(const file &file, std::string_view dictionary) "label_asym_id"_key == asym_id and "label_seq_id"_key == seq_id and not std::move(cond); - if (atom_site.exists(std::move(cond))) - throw validation_error("An atom_site record exists that has no parent in the poly seq scheme categories"); + if (atom_site.contains(std::move(cond))) + throw std::runtime_error("An atom_site record exists that has no parent in the poly seq scheme categories"); } } @@ -205,13 +248,12 @@ bool is_valid_pdbx_file(const file &file, std::string_view dictionary) for (auto comp_id : comp_ids) { std::string letter; - if (cf.is_known_base(comp_id)) - letter = compound_factory::kBaseMap.at(comp_id); - else if (cf.is_known_peptide(comp_id)) - letter = compound_factory::kAAMap.at(comp_id); - else + + if (can) { - if (can) + if (compound_factory::kBaseMap.contains(comp_id)) + letter = compound_factory::kBaseMap.at(comp_id); + else { auto c = cf.create(comp_id); if (c and c->one_letter_code()) @@ -219,6 +261,13 @@ bool is_valid_pdbx_file(const file &file, std::string_view dictionary) else letter = "X"; } + } + else + { + if (compound_factory::kAAMap.contains(comp_id)) + letter = compound_factory::kAAMap.at(comp_id); + else if (comp_id.length() == 1 and compound_factory::kBaseMap.contains(comp_id)) + letter = compound_factory::kBaseMap.at(comp_id); else letter = '(' + comp_id + ')'; } @@ -250,7 +299,7 @@ bool is_valid_pdbx_file(const file &file, std::string_view dictionary) seq->erase(std::remove_if(seq->begin(), seq->end(), [](char ch) { return std::isspace(ch); }), seq->end()); if (not seq_match(false, seq->begin(), seq->end())) - throw validation_error("Sequences do not match for entity " + entity_id); + throw std::runtime_error("Sequences do not match for entity " + entity_id); } if (not seq_can.has_value()) @@ -261,11 +310,10 @@ bool is_valid_pdbx_file(const file &file, std::string_view dictionary) else { seq_can->erase(std::remove_if(seq_can->begin(), seq_can->end(), [](char ch) { return std::isspace(ch); }), seq_can->end()); - + if (not seq_match(true, seq_can->begin(), seq_can->end())) - throw validation_error("Canonical sequences do not match for entity " + entity_id); + throw std::runtime_error("Canonical sequences do not match for entity " + entity_id); } - } result = true; @@ -275,8 +323,12 @@ bool is_valid_pdbx_file(const file &file, std::string_view dictionary) result = false; if (cif::VERBOSE > 0) std::clog << ex.what() << '\n'; + ec = make_error_code(validation_error::not_valid_pdbx); } + if (not result and ec == std::errc()) + ec = make_error_code(validation_error::not_valid_pdbx); + return result; } diff --git a/src/row.cpp b/src/row.cpp index 6566ade5..b357a691 100644 --- a/src/row.cpp +++ b/src/row.cpp @@ -29,44 +29,44 @@ namespace cif { -void row_handle::assign(uint16_t column, std::string_view value, bool updateLinked, bool validate) +void row_handle::assign(uint16_t item, std::string_view value, bool updateLinked, bool validate) { if (not m_category) throw std::runtime_error("uninitialized row"); - m_category->update_value(m_row, column, value, updateLinked, validate); + m_category->update_value(m_row, item, value, updateLinked, validate); } -uint16_t row_handle::get_column_ix(std::string_view name) const +uint16_t row_handle::get_item_ix(std::string_view name) const { if (not m_category) throw std::runtime_error("uninitialized row"); - return m_category->get_column_ix(name); + return m_category->get_item_ix(name); } -std::string_view row_handle::get_column_name(uint16_t ix) const +std::string_view row_handle::get_item_name(uint16_t ix) const { if (not m_category) throw std::runtime_error("uninitialized row"); - return m_category->get_column_name(ix); + return m_category->get_item_name(ix); } -uint16_t row_handle::add_column(std::string_view name) +uint16_t row_handle::add_item(std::string_view name) { if (not m_category) throw std::runtime_error("uninitialized row"); - return m_category->add_column(name); + return m_category->add_item(name); } -void row_handle::swap(uint16_t column, row_handle &b) +void row_handle::swap(uint16_t item, row_handle &b) { if (not m_category) throw std::runtime_error("uninitialized row"); - m_category->swap_item(column, *this, b); + m_category->swap_item(item, *this, b); } // -------------------------------------------------------------------- @@ -86,7 +86,7 @@ row_initializer::row_initializer(row_handle rh) auto &i = r->operator[](ix); if (not i) continue; - emplace_back(cat.get_column_name(ix), i.text()); + emplace_back(cat.get_item_name(ix), i.text()); } } diff --git a/src/text.cpp b/src/text.cpp index 897e9bf0..08ec33bf 100644 --- a/src/text.cpp +++ b/src/text.cpp @@ -35,24 +35,24 @@ namespace cif // -------------------------------------------------------------------- // This really makes a difference, having our own tolower routines -const uint8_t kCharToLowerMap[256] = - { - 0x00, 0x01, 0x02, 0x03, 0x04, 0x05, 0x06, 0x07, 0x08, 0x09, 0x0a, 0x0b, 0x0c, 0x0d, 0x0e, 0x0f, - 0x10, 0x11, 0x12, 0x13, 0x14, 0x15, 0x16, 0x17, 0x18, 0x19, 0x1a, 0x1b, 0x1c, 0x1d, 0x1e, 0x1f, - 0x20, 0x21, 0x22, 0x23, 0x24, 0x25, 0x26, 0x27, 0x28, 0x29, 0x2a, 0x2b, 0x2c, 0x2d, 0x2e, 0x2f, - 0x30, 0x31, 0x32, 0x33, 0x34, 0x35, 0x36, 0x37, 0x38, 0x39, 0x3a, 0x3b, 0x3c, 0x3d, 0x3e, 0x3f, - 0x40, 0x61, 0x62, 0x63, 0x64, 0x65, 0x66, 0x67, 0x68, 0x69, 0x6a, 0x6b, 0x6c, 0x6d, 0x6e, 0x6f, - 0x70, 0x71, 0x72, 0x73, 0x74, 0x75, 0x76, 0x77, 0x78, 0x79, 0x7a, 0x5b, 0x5c, 0x5d, 0x5e, 0x5f, - 0x60, 0x61, 0x62, 0x63, 0x64, 0x65, 0x66, 0x67, 0x68, 0x69, 0x6a, 0x6b, 0x6c, 0x6d, 0x6e, 0x6f, - 0x70, 0x71, 0x72, 0x73, 0x74, 0x75, 0x76, 0x77, 0x78, 0x79, 0x7a, 0x7b, 0x7c, 0x7d, 0x7e, 0x7f, - 0x80, 0x81, 0x82, 0x83, 0x84, 0x85, 0x86, 0x87, 0x88, 0x89, 0x8a, 0x8b, 0x8c, 0x8d, 0x8e, 0x8f, - 0x90, 0x91, 0x92, 0x93, 0x94, 0x95, 0x96, 0x97, 0x98, 0x99, 0x9a, 0x9b, 0x9c, 0x9d, 0x9e, 0x9f, - 0xa0, 0xa1, 0xa2, 0xa3, 0xa4, 0xa5, 0xa6, 0xa7, 0xa8, 0xa9, 0xaa, 0xab, 0xac, 0xad, 0xae, 0xaf, - 0xb0, 0xb1, 0xb2, 0xb3, 0xb4, 0xb5, 0xb6, 0xb7, 0xb8, 0xb9, 0xba, 0xbb, 0xbc, 0xbd, 0xbe, 0xbf, - 0xc0, 0xc1, 0xc2, 0xc3, 0xc4, 0xc5, 0xc6, 0xc7, 0xc8, 0xc9, 0xca, 0xcb, 0xcc, 0xcd, 0xce, 0xcf, - 0xd0, 0xd1, 0xd2, 0xd3, 0xd4, 0xd5, 0xd6, 0xd7, 0xd8, 0xd9, 0xda, 0xdb, 0xdc, 0xdd, 0xde, 0xdf, - 0xe0, 0xe1, 0xe2, 0xe3, 0xe4, 0xe5, 0xe6, 0xe7, 0xe8, 0xe9, 0xea, 0xeb, 0xec, 0xed, 0xee, 0xef, - 0xf0, 0xf1, 0xf2, 0xf3, 0xf4, 0xf5, 0xf6, 0xf7, 0xf8, 0xf9, 0xfa, 0xfb, 0xfc, 0xfd, 0xfe, 0xff}; +const uint8_t kCharToLowerMap[256] = { + 0x00, 0x01, 0x02, 0x03, 0x04, 0x05, 0x06, 0x07, 0x08, 0x09, 0x0a, 0x0b, 0x0c, 0x0d, 0x0e, 0x0f, + 0x10, 0x11, 0x12, 0x13, 0x14, 0x15, 0x16, 0x17, 0x18, 0x19, 0x1a, 0x1b, 0x1c, 0x1d, 0x1e, 0x1f, + 0x20, 0x21, 0x22, 0x23, 0x24, 0x25, 0x26, 0x27, 0x28, 0x29, 0x2a, 0x2b, 0x2c, 0x2d, 0x2e, 0x2f, + 0x30, 0x31, 0x32, 0x33, 0x34, 0x35, 0x36, 0x37, 0x38, 0x39, 0x3a, 0x3b, 0x3c, 0x3d, 0x3e, 0x3f, + 0x40, 0x61, 0x62, 0x63, 0x64, 0x65, 0x66, 0x67, 0x68, 0x69, 0x6a, 0x6b, 0x6c, 0x6d, 0x6e, 0x6f, + 0x70, 0x71, 0x72, 0x73, 0x74, 0x75, 0x76, 0x77, 0x78, 0x79, 0x7a, 0x5b, 0x5c, 0x5d, 0x5e, 0x5f, + 0x60, 0x61, 0x62, 0x63, 0x64, 0x65, 0x66, 0x67, 0x68, 0x69, 0x6a, 0x6b, 0x6c, 0x6d, 0x6e, 0x6f, + 0x70, 0x71, 0x72, 0x73, 0x74, 0x75, 0x76, 0x77, 0x78, 0x79, 0x7a, 0x7b, 0x7c, 0x7d, 0x7e, 0x7f, + 0x80, 0x81, 0x82, 0x83, 0x84, 0x85, 0x86, 0x87, 0x88, 0x89, 0x8a, 0x8b, 0x8c, 0x8d, 0x8e, 0x8f, + 0x90, 0x91, 0x92, 0x93, 0x94, 0x95, 0x96, 0x97, 0x98, 0x99, 0x9a, 0x9b, 0x9c, 0x9d, 0x9e, 0x9f, + 0xa0, 0xa1, 0xa2, 0xa3, 0xa4, 0xa5, 0xa6, 0xa7, 0xa8, 0xa9, 0xaa, 0xab, 0xac, 0xad, 0xae, 0xaf, + 0xb0, 0xb1, 0xb2, 0xb3, 0xb4, 0xb5, 0xb6, 0xb7, 0xb8, 0xb9, 0xba, 0xbb, 0xbc, 0xbd, 0xbe, 0xbf, + 0xc0, 0xc1, 0xc2, 0xc3, 0xc4, 0xc5, 0xc6, 0xc7, 0xc8, 0xc9, 0xca, 0xcb, 0xcc, 0xcd, 0xce, 0xcf, + 0xd0, 0xd1, 0xd2, 0xd3, 0xd4, 0xd5, 0xd6, 0xd7, 0xd8, 0xd9, 0xda, 0xdb, 0xdc, 0xdd, 0xde, 0xdf, + 0xe0, 0xe1, 0xe2, 0xe3, 0xe4, 0xe5, 0xe6, 0xe7, 0xe8, 0xe9, 0xea, 0xeb, 0xec, 0xed, 0xee, 0xef, + 0xf0, 0xf1, 0xf2, 0xf3, 0xf4, 0xf5, 0xf6, 0xf7, 0xf8, 0xf9, 0xfa, 0xfb, 0xfc, 0xfd, 0xfe, 0xff +}; // -------------------------------------------------------------------- @@ -171,7 +171,7 @@ std::string trim_right_copy(std::string_view s) e = pe; } - return {s.begin(), e}; + return { s.begin(), e }; } std::string trim_left_copy(std::string_view s) @@ -185,7 +185,7 @@ std::string trim_left_copy(std::string_view s) b = std::next(b); } - return {b, s.end()}; + return { b, s.end() }; } void trim_left(std::string &s) @@ -215,19 +215,19 @@ std::string trim_copy(std::string_view s) // -------------------------------------------------------------------- -std::tuple split_tag_name(std::string_view tag) +std::tuple split_item_name(std::string_view item_name) { - if (tag.empty()) - throw std::runtime_error("empty tag"); - if (tag[0] != '_') - throw std::runtime_error("tag '" + std::string { tag } + "' does not start with underscore"); + if (item_name.empty()) + throw std::runtime_error("empty item_name"); + if (item_name[0] != '_') + throw std::runtime_error("item_name '" + std::string{ item_name } + "' does not start with underscore"); - auto s = tag.find('.'); + auto s = item_name.find('.'); if (s == std::string::npos) - // throw std::runtime_error("tag does not contain dot (" + std::string{ tag } + ')'); - return std::tuple{ "", tag.substr(1) }; + // throw std::runtime_error("item_name does not contain dot (" + std::string{ item_name } + ')'); + return std::tuple{ "", item_name.substr(1) }; else - return std::tuple{tag.substr(1, s - 1), tag.substr(s + 1)}; + return std::tuple{ item_name.substr(1, s - 1), item_name.substr(s + 1) }; } // -------------------------------------------------------------------- @@ -242,8 +242,7 @@ std::string cif_id_for_number(int number) result += static_cast('A' + r); number = (number - r) / 26 - 1; - } - while (number >= 0); + } while (number >= 0); std::reverse(result.begin(), result.end()); @@ -298,29 +297,29 @@ enum LineBreakClass kLBC_Unknown }; -const LineBreakClass kASCII_LBTable[128] = - { - kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, - kLBC_CombiningMark, kLBC_BreakAfter, kLBC_LineFeed, kLBC_MandatoryBreak, kLBC_MandatoryBreak, kLBC_CarriageReturn, kLBC_CombiningMark, kLBC_CombiningMark, - kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, - kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, - kLBC_Space, kLBC_Exlamation, kLBC_Quotation, kLBC_Alphabetic, kLBC_PrefixNumeric, kLBC_PostfixNumeric, kLBC_Alphabetic, kLBC_Quotation, - kLBC_OpenPunctuation, kLBC_CloseParenthesis, kLBC_Alphabetic, kLBC_PrefixNumeric, - - // comma treated differently here, it is not a numeric separator in PDB - kLBC_SymbolAllowingBreakAfter /* kLBC_InfixNumericSeparator */, - - kLBC_Hyphen, kLBC_InfixNumericSeparator, kLBC_SymbolAllowingBreakAfter, - kLBC_Numeric, kLBC_Numeric, kLBC_Numeric, kLBC_Numeric, kLBC_Numeric, kLBC_Numeric, kLBC_Numeric, kLBC_Numeric, - kLBC_Numeric, kLBC_Numeric, kLBC_InfixNumericSeparator, kLBC_InfixNumericSeparator, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Exlamation, - kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, - kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, - kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, - kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_OpenPunctuation, kLBC_PrefixNumeric, kLBC_CloseParenthesis, kLBC_Alphabetic, kLBC_Alphabetic, - kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, - kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, - kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, - kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_OpenPunctuation, kLBC_BreakAfter, kLBC_ClosePunctuation, kLBC_Alphabetic, kLBC_CombiningMark}; +const LineBreakClass kASCII_LBTable[128] = { + kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, + kLBC_CombiningMark, kLBC_BreakAfter, kLBC_LineFeed, kLBC_MandatoryBreak, kLBC_MandatoryBreak, kLBC_CarriageReturn, kLBC_CombiningMark, kLBC_CombiningMark, + kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, + kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, + kLBC_Space, kLBC_Exlamation, kLBC_Quotation, kLBC_Alphabetic, kLBC_PrefixNumeric, kLBC_PostfixNumeric, kLBC_Alphabetic, kLBC_Quotation, + kLBC_OpenPunctuation, kLBC_CloseParenthesis, kLBC_Alphabetic, kLBC_PrefixNumeric, + + // comma treated differently here, it is not a numeric separator in PDB + kLBC_SymbolAllowingBreakAfter /* kLBC_InfixNumericSeparator */, + + kLBC_Hyphen, kLBC_InfixNumericSeparator, kLBC_SymbolAllowingBreakAfter, + kLBC_Numeric, kLBC_Numeric, kLBC_Numeric, kLBC_Numeric, kLBC_Numeric, kLBC_Numeric, kLBC_Numeric, kLBC_Numeric, + kLBC_Numeric, kLBC_Numeric, kLBC_InfixNumericSeparator, kLBC_InfixNumericSeparator, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Exlamation, + kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, + kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, + kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, + kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_OpenPunctuation, kLBC_PrefixNumeric, kLBC_CloseParenthesis, kLBC_Alphabetic, kLBC_Alphabetic, + kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, + kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, + kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, + kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_OpenPunctuation, kLBC_BreakAfter, kLBC_ClosePunctuation, kLBC_Alphabetic, kLBC_CombiningMark +}; std::string::const_iterator nextLineBreak(std::string::const_iterator text, std::string::const_iterator end) { @@ -338,33 +337,33 @@ std::string::const_iterator nextLineBreak(std::string::const_iterator text, std: const breakAction brkTable[27][27] = { // OP CL CP QU GL NS EX SY IS PR PO NU AL ID IN HY BA BB B2 ZW CM WJ H2 H3 JL JV JT - /* OP */ {PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, CPB, PBK, PBK, PBK, PBK, PBK, PBK}, - /* CL */ {DBK, PBK, PBK, IBK, IBK, PBK, PBK, PBK, PBK, IBK, IBK, DBK, DBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK}, - /* CP */ {DBK, PBK, PBK, IBK, IBK, PBK, PBK, PBK, PBK, IBK, IBK, IBK, IBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK}, - /* QU */ {PBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, PBK, CIB, PBK, IBK, IBK, IBK, IBK, IBK}, - /* GL */ {IBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, PBK, CIB, PBK, IBK, IBK, IBK, IBK, IBK}, - /* NS */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, DBK, DBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK}, - /* EX */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, DBK, DBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK}, - /* SY */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK}, - /* IS */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, IBK, IBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK}, - /* PR */ {IBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, IBK, IBK, IBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, IBK, IBK, IBK, IBK, IBK}, - /* PO */ {IBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, IBK, IBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK}, - /* NU */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, IBK, IBK, IBK, IBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK}, - /* AL */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, IBK, IBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK}, - /* ID */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK}, - /* IN */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, DBK, DBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK}, - /* HY */ {DBK, PBK, PBK, IBK, DBK, IBK, PBK, PBK, PBK, DBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK}, - /* BA */ {DBK, PBK, PBK, IBK, DBK, IBK, PBK, PBK, PBK, DBK, DBK, DBK, DBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK}, - /* BB */ {IBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, PBK, CIB, PBK, IBK, IBK, IBK, IBK, IBK}, - /* B2 */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, DBK, DBK, DBK, DBK, IBK, IBK, DBK, PBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK}, - /* ZW */ {DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, PBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK}, - /* CM */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, IBK, IBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK}, - /* WJ */ {IBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, PBK, CIB, PBK, IBK, IBK, IBK, IBK, IBK}, - /* H2 */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, IBK, IBK}, - /* H3 */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, IBK}, - /* JL */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, IBK, IBK, IBK, IBK, DBK}, - /* JV */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, IBK, IBK}, - /* JT */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, IBK}, + /* OP */ { PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, CPB, PBK, PBK, PBK, PBK, PBK, PBK }, + /* CL */ { DBK, PBK, PBK, IBK, IBK, PBK, PBK, PBK, PBK, IBK, IBK, DBK, DBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK }, + /* CP */ { DBK, PBK, PBK, IBK, IBK, PBK, PBK, PBK, PBK, IBK, IBK, IBK, IBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK }, + /* QU */ { PBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, PBK, CIB, PBK, IBK, IBK, IBK, IBK, IBK }, + /* GL */ { IBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, PBK, CIB, PBK, IBK, IBK, IBK, IBK, IBK }, + /* NS */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, DBK, DBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK }, + /* EX */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, DBK, DBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK }, + /* SY */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK }, + /* IS */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, IBK, IBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK }, + /* PR */ { IBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, IBK, IBK, IBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, IBK, IBK, IBK, IBK, IBK }, + /* PO */ { IBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, IBK, IBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK }, + /* NU */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, IBK, IBK, IBK, IBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK }, + /* AL */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, IBK, IBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK }, + /* ID */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK }, + /* IN */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, DBK, DBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK }, + /* HY */ { DBK, PBK, PBK, IBK, DBK, IBK, PBK, PBK, PBK, DBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK }, + /* BA */ { DBK, PBK, PBK, IBK, DBK, IBK, PBK, PBK, PBK, DBK, DBK, DBK, DBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK }, + /* BB */ { IBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, PBK, CIB, PBK, IBK, IBK, IBK, IBK, IBK }, + /* B2 */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, DBK, DBK, DBK, DBK, IBK, IBK, DBK, PBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK }, + /* ZW */ { DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, PBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK }, + /* CM */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, IBK, IBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK }, + /* WJ */ { IBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, PBK, CIB, PBK, IBK, IBK, IBK, IBK, IBK }, + /* H2 */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, IBK, IBK }, + /* H3 */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, IBK }, + /* JL */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, IBK, IBK, IBK, IBK, DBK }, + /* JV */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, IBK, IBK }, + /* JT */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, IBK }, }; uint8_t ch = static_cast(*text); @@ -418,7 +417,7 @@ std::string::const_iterator nextLineBreak(std::string::const_iterator text, std: std::vector wrapLine(const std::string &text, size_t width) { std::vector result; - std::vector offsets = {0}; + std::vector offsets = { 0 }; auto b = text.begin(); while (b != text.end()) diff --git a/src/validate.cpp b/src/validate.cpp index b17a6b24..a60798f7 100644 --- a/src/validate.cpp +++ b/src/validate.cpp @@ -39,39 +39,47 @@ // the code will use boost::regex instead. #if USE_BOOST_REGEX -#include +# include using boost::regex; #else -#include +# include using std::regex; #endif namespace cif { -struct regex_impl : public regex +validation_exception::validation_exception(std::error_code ec) + : runtime_error(ec.message()) { - regex_impl(std::string_view rx) - : regex(rx.begin(), rx.end(), regex::extended | regex::optimize) - { - } -}; +} -validation_error::validation_error(const std::string &msg) - : m_msg(msg) +validation_exception::validation_exception(std::error_code ec, std::string_view category) + : runtime_error((ec.message() + "; category: ").append(category)) { } -validation_error::validation_error(const std::string &cat, const std::string &item, const std::string &msg) - : m_msg("When validating _" + cat + '.' + item + ": " + msg) +validation_exception::validation_exception(std::error_code ec, std::string_view category, std::string_view item) + : runtime_error((ec.message() + "; category: ").append(category).append("; item: ").append(item)) { } // -------------------------------------------------------------------- -DDL_PrimitiveType map_to_primitive_type(std::string_view s) +struct regex_impl : public regex +{ + regex_impl(std::string_view rx) + : regex(rx.begin(), rx.end(), regex::extended | regex::optimize) + { + } +}; + +// -------------------------------------------------------------------- + +DDL_PrimitiveType map_to_primitive_type(std::string_view s, std::error_code &ec) noexcept { - DDL_PrimitiveType result; + ec = {}; + DDL_PrimitiveType result = DDL_PrimitiveType::Char; if (iequals(s, "char")) result = DDL_PrimitiveType::Char; else if (iequals(s, "uchar")) @@ -79,7 +87,16 @@ DDL_PrimitiveType map_to_primitive_type(std::string_view s) else if (iequals(s, "numb")) result = DDL_PrimitiveType::Numb; else - throw validation_error("Not a known primitive type"); + ec = make_error_code(validation_error::not_a_known_primitive_type); + return result; +} + +DDL_PrimitiveType map_to_primitive_type(std::string_view s) +{ + std::error_code ec; + auto result = map_to_primitive_type(s, ec); + if (ec) + throw std::system_error(ec, std::string{ s }); return result; } @@ -196,63 +213,72 @@ int type_validator::compare(std::string_view a, std::string_view b) const // -------------------------------------------------------------------- -// void ValidateItem::addLinked(ValidateItem* parent, const std::string& parentItem, const std::string& childItem) -//{ -//// if (mParent != nullptr and VERBOSE) -//// cerr << "replacing parent in " << mCategory->m_name << " from " << mParent->mCategory->m_name << " to " << parent->mCategory->m_name << endl; -//// mParent = parent; -// -// if (m_type == nullptr and parent != nullptr) -// m_type = parent->m_type; -// -// if (parent != nullptr) -// { -// mLinked.push_back({parent, parentItem, childItem}); -// -// parent->mChildren.insert(this); -//// -//// if (mCategory->mKeys == std::vector{mTag}) -//// parent->mForeignKeys.insert(this); -// } -//} - void item_validator::operator()(std::string_view value) const { + std::error_code ec; + if (not validate_value(value, ec)) + throw std::system_error(ec, std::string{ value } + " does not match rx for " + m_item_name); +} + +bool item_validator::validate_value(std::string_view value, std::error_code &ec) const noexcept +{ + ec = {}; + if (not value.empty() and value != "?" and value != ".") { if (m_type != nullptr and not regex_match(value.begin(), value.end(), *m_type->m_rx)) - throw validation_error(m_category->m_name, m_tag, "Value '" + std::string{ value } + "' does not match type expression for type " + m_type->m_name); - - if (not m_enums.empty()) - { - if (m_enums.count(std::string{ value }) == 0) - throw validation_error(m_category->m_name, m_tag, "Value '" + std::string{ value } + "' is not in the list of allowed values"); - } + ec = make_error_code(validation_error::value_does_not_match_rx); + else if (not m_enums.empty() and m_enums.count(std::string{ value }) == 0) + ec = make_error_code(validation_error::value_is_not_in_enumeration_list); } + + return ec == std::errc(); } // -------------------------------------------------------------------- -void category_validator::addItemValidator(item_validator &&v) +void category_validator::add_item_validator(item_validator &&v) { if (v.m_mandatory) - m_mandatory_fields.insert(v.m_tag); + m_mandatory_items.insert(v.m_item_name); v.m_category = this; auto r = m_item_validators.insert(std::move(v)); if (not r.second and VERBOSE >= 4) - std::cout << "Could not add validator for item " << v.m_tag << " to category " << m_name << '\n'; + std::cout << "Could not add validator for item " << v.m_item_name << " to category " << m_name << '\n'; } -const item_validator *category_validator::get_validator_for_item(std::string_view tag) const +const item_validator *category_validator::get_validator_for_item(std::string_view item_name) const { const item_validator *result = nullptr; - auto i = m_item_validators.find(item_validator{ std::string(tag) }); + auto i = m_item_validators.find(item_validator{ std::string(item_name) }); if (i != m_item_validators.end()) result = &*i; else if (VERBOSE > 4) - std::cout << "No validator for tag " << tag << '\n'; + std::cout << "No validator for item " << item_name << '\n'; + return result; +} + +const item_validator *category_validator::get_validator_for_aliased_item(std::string_view item_name) const +{ + const item_validator *result = nullptr; + + for (auto &iv : m_item_validators) + { + for (auto &ai : iv.m_aliases) + { + const auto &[cat, name] = split_item_name(ai.m_name); + if (iequals(name, item_name) and iequals(cat, m_name)) + { + result = &iv; + break; + } + } + if (result) + break; + } + return result; } @@ -295,19 +321,19 @@ const category_validator *validator::get_validator_for_category(std::string_view return result; } -item_validator *validator::get_validator_for_item(std::string_view tag) const +item_validator *validator::get_validator_for_item(std::string_view item_name) const { item_validator *result = nullptr; std::string cat, item; - std::tie(cat, item) = split_tag_name(tag); + std::tie(cat, item) = split_item_name(item_name); auto *cv = get_validator_for_category(cat); if (cv != nullptr) result = const_cast(cv->get_validator_for_item(item)); if (result == nullptr and VERBOSE > 4) - std::cout << "No validator for item " << tag << '\n'; + std::cout << "No validator for item " << item_name << '\n'; return result; } @@ -332,11 +358,11 @@ void validator::add_link_validator(link_validator &&v) auto piv = pcv->get_validator_for_item(v.m_parent_keys[i]); if (piv == nullptr) - throw std::runtime_error("unknown parent tag _" + v.m_parent_category + '.' + v.m_parent_keys[i]); + throw std::runtime_error("unknown parent item _" + v.m_parent_category + '.' + v.m_parent_keys[i]); auto civ = ccv->get_validator_for_item(v.m_child_keys[i]); if (civ == nullptr) - throw std::runtime_error("unknown child tag _" + v.m_child_category + '.' + v.m_child_keys[i]); + throw std::runtime_error("unknown child item _" + v.m_child_category + '.' + v.m_child_keys[i]); if (civ->m_type == nullptr and piv->m_type != nullptr) const_cast(civ)->m_type = piv->m_type; @@ -351,7 +377,7 @@ std::vector validator::get_links_for_parent(std::string_ for (auto &l : m_link_validators) { - if (l.m_parent_category == category) + if (iequals(l.m_parent_category, category)) result.push_back(&l); } @@ -364,19 +390,32 @@ std::vector validator::get_links_for_child(std::string_v for (auto &l : m_link_validators) { - if (l.m_child_category == category) + if (iequals(l.m_child_category, category)) result.push_back(&l); } return result; } -void validator::report_error(const std::string &msg, bool fatal) const +void validator::report_error(std::error_code ec, bool fatal) const { if (m_strict or fatal) - throw validation_error(msg); - else if (VERBOSE > 0) - std::cerr << msg << '\n'; + throw validation_exception(ec); + else + std::cerr << ec.message() << '\n'; +} + +void validator::report_error(std::error_code ec, std::string_view category, + std::string_view item, bool fatal) const +{ + auto ex = item.empty() ? + validation_exception(ec, category) : + validation_exception(ec, category, item); + + if (m_strict or fatal) + throw ex; + else + std::cerr << ex.what() << '\n'; } // -------------------------------------------------------------------- @@ -438,12 +477,12 @@ const validator &validator_factory::operator[](std::string_view dictionary_name) if (not std::filesystem::exists(p, ec) or ec) { for (const char *dir : { -#if defined(CACHE_DIR) +# if defined(CACHE_DIR) CACHE_DIR, -#endif -#if defined(DATA_DIR) +# endif +# if defined(DATA_DIR) DATA_DIR -#endif +# endif }) { auto p2 = std::filesystem::path(dir) / p; diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt new file mode 100644 index 00000000..0c2b6994 --- /dev/null +++ b/test/CMakeLists.txt @@ -0,0 +1,72 @@ +# We're using the older version 2 of Catch2 + +find_package(Catch2 QUIET) + +if(NOT Catch2_FOUND) + FetchContent_Declare( + Catch2 + GIT_REPOSITORY https://github.com/catchorg/Catch2.git + GIT_TAG v2.13.9) + + FetchContent_MakeAvailable(Catch2) + + set(Catch2_VERSION "2.13.9") +endif() + +list( + APPEND + CIFPP_tests + unit-v2 + unit-3d + format + model + rename-compound + sugar + spinner + reconstruction + validate-pdbx) + +add_library(test-main OBJECT "${CMAKE_CURRENT_SOURCE_DIR}/test-main.cpp") + +target_link_libraries(test-main cifpp::cifpp Catch2::Catch2) + +if(${Catch2_VERSION} VERSION_GREATER_EQUAL 3.0.0) + target_compile_definitions(test-main PUBLIC CATCH22=0) +else() + target_compile_definitions(test-main PUBLIC CATCH22=1) +endif() + +foreach(CIFPP_TEST IN LISTS CIFPP_tests) + set(CIFPP_TEST "${CIFPP_TEST}-test") + set(CIFPP_TEST_SOURCE "${CMAKE_CURRENT_SOURCE_DIR}/${CIFPP_TEST}.cpp") + + add_executable( + ${CIFPP_TEST} ${CIFPP_TEST_SOURCE} $) + + if(${Catch2_VERSION} VERSION_GREATER_EQUAL 3.0.0) + target_compile_definitions(${CIFPP_TEST} PUBLIC CATCH22=0) + else() + target_compile_definitions(${CIFPP_TEST} PUBLIC CATCH22=1) + endif() + + target_link_libraries(${CIFPP_TEST} PRIVATE Threads::Threads cifpp::cifpp + Catch2::Catch2) + target_include_directories(${CIFPP_TEST} PRIVATE "${EIGEN_INCLUDE_DIR}") + + if(MSVC) + # Specify unwind semantics so that MSVC knowns how to handle exceptions + target_compile_options(${CIFPP_TEST} PRIVATE /EHsc) + endif() + + add_custom_target( + "run-${CIFPP_TEST}" + DEPENDS ${CMAKE_CURRENT_BINARY_DIR}/Run${CIFPP_TEST}.touch ${CIFPP_TEST}) + + add_custom_command( + OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/Run${CIFPP_TEST}.touch + COMMAND $ --data-dir + ${CMAKE_CURRENT_SOURCE_DIR}) + + add_test(NAME ${CIFPP_TEST} COMMAND $ --data-dir + ${CMAKE_CURRENT_SOURCE_DIR}) +endforeach() \ No newline at end of file diff --git a/test/format-test.cpp b/test/format-test.cpp index 793ddb43..c0a60894 100644 --- a/test/format-test.cpp +++ b/test/format-test.cpp @@ -24,7 +24,8 @@ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. */ -#include + +#include "test-main.hpp" #include diff --git a/test/model-test.cpp b/test/model-test.cpp index a23e8f2a..63305522 100644 --- a/test/model-test.cpp +++ b/test/model-test.cpp @@ -26,8 +26,6 @@ #include "test-main.hpp" -#include - #include #include diff --git a/test/reconstruct/1cbs-stripped-2.cif b/test/reconstruct/1cbs-stripped-2.cif new file mode 100644 index 00000000..d8eb6435 --- /dev/null +++ b/test/reconstruct/1cbs-stripped-2.cif @@ -0,0 +1,1234 @@ +data_1CBS +# +_entry.id 1CBS +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_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.label_seq_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_atom_id +_atom_site.pdbx_PDB_model_num +ATOM 1 N ? 16.979 13.301 44.555 1.00 30.05 ? 1 PRO A N 1 +ATOM 2 C ? 18.150 13.525 43.680 1.00 28.82 ? 1 PRO A CA 1 +ATOM 3 C ? 18.656 14.966 43.784 1.00 26.59 ? 1 PRO A C 1 +ATOM 4 O ? 17.890 15.889 44.078 1.00 26.84 ? 1 PRO A O 1 +ATOM 5 C ? 17.678 13.270 42.255 1.00 29.24 ? 1 PRO A CB 1 +ATOM 6 C ? 16.248 13.734 42.347 1.00 29.29 ? 1 PRO A CG 1 +ATOM 7 C ? 15.762 13.216 43.724 1.00 30.71 ? 1 PRO A CD 1 +ATOM 8 N ? 19.957 15.139 43.558 1.00 24.04 ? 2 ASN A N 1 +ATOM 9 C ? 20.576 16.457 43.578 1.00 20.79 ? 2 ASN A CA 1 +ATOM 10 C ? 21.301 16.714 42.262 1.00 16.75 ? 2 ASN A C 1 +ATOM 11 O ? 22.402 16.215 42.028 1.00 15.23 ? 2 ASN A O 1 +ATOM 12 C ? 21.559 16.620 44.724 1.00 22.81 ? 2 ASN A CB 1 +ATOM 13 C ? 22.240 17.968 44.685 1.00 24.29 ? 2 ASN A CG 1 +ATOM 14 O ? 21.612 18.984 44.358 1.00 21.87 ? 2 ASN A OD1 1 +ATOM 15 N ? 23.537 17.983 44.966 1.00 27.94 ? 2 ASN A ND2 1 +ATOM 16 N ? 20.637 17.477 41.402 1.00 14.69 ? 3 PHE A N 1 +ATOM 17 C ? 21.144 17.838 40.087 1.00 12.62 ? 3 PHE A CA 1 +ATOM 18 C ? 22.152 18.987 40.140 1.00 12.43 ? 3 PHE A C 1 +ATOM 19 O ? 22.796 19.289 39.136 1.00 12.12 ? 3 PHE A O 1 +ATOM 20 C ? 19.970 18.262 39.188 1.00 10.74 ? 3 PHE A CB 1 +ATOM 21 C ? 19.073 17.128 38.750 1.00 11.85 ? 3 PHE A CG 1 +ATOM 22 C ? 18.066 16.646 39.581 1.00 10.90 ? 3 PHE A CD1 1 +ATOM 23 C ? 19.189 16.588 37.475 1.00 13.26 ? 3 PHE A CD2 1 +ATOM 24 C ? 17.200 15.662 39.149 1.00 9.12 ? 3 PHE A CE1 1 +ATOM 25 C ? 18.312 15.594 37.041 1.00 11.76 ? 3 PHE A CE2 1 +ATOM 26 C ? 17.324 15.137 37.878 1.00 10.30 ? 3 PHE A CZ 1 +ATOM 27 N ? 22.282 19.630 41.299 1.00 11.24 ? 4 SER A N 1 +ATOM 28 C ? 23.170 20.780 41.464 1.00 11.30 ? 4 SER A CA 1 +ATOM 29 C ? 24.627 20.568 41.091 1.00 10.39 ? 4 SER A C 1 +ATOM 30 O ? 25.201 19.532 41.384 1.00 10.24 ? 4 SER A O 1 +ATOM 31 C ? 23.112 21.301 42.906 1.00 13.53 ? 4 SER A CB 1 +ATOM 32 O ? 21.821 21.787 43.240 1.00 16.76 ? 4 SER A OG 1 +ATOM 33 N ? 25.224 21.572 40.460 1.00 9.87 ? 5 GLY A N 1 +ATOM 34 C ? 26.628 21.486 40.103 1.00 10.86 ? 5 GLY A CA 1 +ATOM 35 C ? 26.985 22.158 38.794 1.00 11.21 ? 5 GLY A C 1 +ATOM 36 O ? 26.123 22.761 38.142 1.00 9.91 ? 5 GLY A O 1 +ATOM 37 N ? 28.277 22.142 38.475 1.00 10.41 ? 6 ASN A N 1 +ATOM 38 C ? 28.796 22.676 37.211 1.00 11.06 ? 6 ASN A CA 1 +ATOM 39 C ? 29.117 21.435 36.378 1.00 10.33 ? 6 ASN A C 1 +ATOM 40 O ? 29.947 20.603 36.754 1.00 11.28 ? 6 ASN A O 1 +ATOM 41 C ? 30.023 23.548 37.445 1.00 12.95 ? 6 ASN A CB 1 +ATOM 42 C ? 29.675 24.816 38.200 1.00 18.08 ? 6 ASN A CG 1 +ATOM 43 O ? 29.022 25.708 37.665 1.00 19.52 ? 6 ASN A OD1 1 +ATOM 44 N ? 30.047 24.872 39.467 1.00 21.23 ? 6 ASN A ND2 1 +ATOM 45 N ? 28.399 21.289 35.272 1.00 8.66 ? 7 TRP A N 1 +ATOM 46 C ? 28.518 20.119 34.424 1.00 8.74 ? 7 TRP A CA 1 +ATOM 47 C ? 29.246 20.352 33.092 1.00 9.63 ? 7 TRP A C 1 +ATOM 48 O ? 29.064 21.389 32.440 1.00 9.45 ? 7 TRP A O 1 +ATOM 49 C ? 27.115 19.563 34.152 1.00 8.00 ? 7 TRP A CB 1 +ATOM 50 C ? 26.325 19.198 35.391 1.00 8.01 ? 7 TRP A CG 1 +ATOM 51 C ? 25.556 20.031 36.159 1.00 8.29 ? 7 TRP A CD1 1 +ATOM 52 C ? 26.174 17.885 35.947 1.00 7.60 ? 7 TRP A CD2 1 +ATOM 53 N ? 24.922 19.308 37.156 1.00 9.20 ? 7 TRP A NE1 1 +ATOM 54 C ? 25.286 17.987 37.046 1.00 8.73 ? 7 TRP A CE2 1 +ATOM 55 C ? 26.694 16.625 35.618 1.00 6.99 ? 7 TRP A CE3 1 +ATOM 56 C ? 24.909 16.876 37.815 1.00 7.67 ? 7 TRP A CZ2 1 +ATOM 57 C ? 26.320 15.527 36.380 1.00 7.58 ? 7 TRP A CZ3 1 +ATOM 58 C ? 25.433 15.663 37.468 1.00 5.92 ? 7 TRP A CH2 1 +ATOM 59 N ? 30.052 19.368 32.702 1.00 9.39 ? 8 LYS A N 1 +ATOM 60 C ? 30.802 19.424 31.450 1.00 11.56 ? 8 LYS A CA 1 +ATOM 61 C ? 30.342 18.243 30.611 1.00 10.56 ? 8 LYS A C 1 +ATOM 62 O ? 30.091 17.158 31.138 1.00 10.14 ? 8 LYS A O 1 +ATOM 63 C ? 32.308 19.360 31.710 1.00 15.20 ? 8 LYS A CB 1 +ATOM 64 C ? 32.785 18.080 32.313 1.00 18.52 ? 8 LYS A CG 1 +ATOM 65 C ? 34.263 18.182 32.618 1.00 26.26 ? 8 LYS A CD 1 +ATOM 66 C ? 35.091 18.499 31.378 1.00 29.22 ? 8 LYS A CE 1 +ATOM 67 N ? 35.067 17.393 30.369 1.00 32.48 ? 8 LYS A NZ 1 +ATOM 68 N ? 30.222 18.447 29.308 1.00 8.21 ? 9 ILE A N 1 +ATOM 69 C ? 29.739 17.384 28.441 1.00 8.08 ? 9 ILE A CA 1 +ATOM 70 C ? 30.798 16.325 28.117 1.00 7.86 ? 9 ILE A C 1 +ATOM 71 O ? 31.990 16.635 28.028 1.00 8.38 ? 9 ILE A O 1 +ATOM 72 C ? 29.148 17.997 27.144 1.00 10.70 ? 9 ILE A CB 1 +ATOM 73 C ? 28.285 16.981 26.401 1.00 10.95 ? 9 ILE A CG1 1 +ATOM 74 C ? 30.261 18.500 26.243 1.00 10.70 ? 9 ILE A CG2 1 +ATOM 75 C ? 27.586 17.597 25.207 1.00 13.23 ? 9 ILE A CD1 1 +ATOM 76 N ? 30.373 15.067 27.995 1.00 7.08 ? 10 ILE A N 1 +ATOM 77 C ? 31.288 13.988 27.656 1.00 7.45 ? 10 ILE A CA 1 +ATOM 78 C ? 30.812 13.201 26.441 1.00 8.49 ? 10 ILE A C 1 +ATOM 79 O ? 31.561 12.397 25.892 1.00 9.49 ? 10 ILE A O 1 +ATOM 80 C ? 31.586 13.023 28.847 1.00 10.28 ? 10 ILE A CB 1 +ATOM 81 C ? 30.304 12.393 29.382 1.00 10.51 ? 10 ILE A CG1 1 +ATOM 82 C ? 32.349 13.756 29.963 1.00 10.10 ? 10 ILE A CG2 1 +ATOM 83 C ? 30.578 11.242 30.325 1.00 12.18 ? 10 ILE A CD1 1 +ATOM 84 N ? 29.566 13.419 26.030 1.00 7.59 ? 11 ARG A N 1 +ATOM 85 C ? 29.015 12.742 24.851 1.00 8.70 ? 11 ARG A CA 1 +ATOM 86 C ? 27.821 13.500 24.290 1.00 9.41 ? 11 ARG A C 1 +ATOM 87 O ? 26.990 14.004 25.043 1.00 9.84 ? 11 ARG A O 1 +ATOM 88 C ? 28.563 11.316 25.184 1.00 8.07 ? 11 ARG A CB 1 +ATOM 89 C ? 27.912 10.616 23.998 1.00 12.26 ? 11 ARG A CG 1 +ATOM 90 C ? 27.234 9.340 24.394 1.00 13.46 ? 11 ARG A CD 1 +ATOM 91 N ? 28.157 8.304 24.847 1.00 15.44 ? 11 ARG A NE 1 +ATOM 92 C ? 28.815 7.470 24.037 1.00 19.59 ? 11 ARG A CZ 1 +ATOM 93 N ? 28.677 7.559 22.714 1.00 19.40 ? 11 ARG A NH1 1 +ATOM 94 N ? 29.521 6.467 24.547 1.00 17.50 ? 11 ARG A NH2 1 +ATOM 95 N ? 27.748 13.594 22.965 1.00 8.84 ? 12 SER A N 1 +ATOM 96 C ? 26.621 14.245 22.310 1.00 8.61 ? 12 SER A CA 1 +ATOM 97 C ? 26.278 13.431 21.063 1.00 9.48 ? 12 SER A C 1 +ATOM 98 O ? 27.159 13.147 20.250 1.00 9.84 ? 12 SER A O 1 +ATOM 99 C ? 26.966 15.676 21.925 1.00 9.02 ? 12 SER A CB 1 +ATOM 100 O ? 25.863 16.285 21.273 1.00 11.97 ? 12 SER A OG 1 +ATOM 101 N ? 25.016 13.038 20.924 1.00 7.59 ? 13 GLU A N 1 +ATOM 102 C ? 24.586 12.258 19.768 1.00 9.67 ? 13 GLU A CA 1 +ATOM 103 C ? 23.368 12.887 19.118 1.00 9.06 ? 13 GLU A C 1 +ATOM 104 O ? 22.457 13.343 19.815 1.00 7.34 ? 13 GLU A O 1 +ATOM 105 C ? 24.185 10.833 20.184 1.00 9.72 ? 13 GLU A CB 1 +ATOM 106 C ? 25.257 10.018 20.895 1.00 15.17 ? 13 GLU A CG 1 +ATOM 107 C ? 26.262 9.340 19.954 1.00 18.75 ? 13 GLU A CD 1 +ATOM 108 O ? 26.031 9.310 18.726 1.00 18.53 ? 13 GLU A OE1 1 +ATOM 109 O ? 27.286 8.822 20.457 1.00 19.23 ? 13 GLU A OE2 1 +ATOM 110 N ? 23.363 12.919 17.786 1.00 8.79 ? 14 ASN A N 1 +ATOM 111 C ? 22.202 13.408 17.025 1.00 8.29 ? 14 ASN A CA 1 +ATOM 112 C ? 21.813 14.896 17.153 1.00 7.35 ? 14 ASN A C 1 +ATOM 113 O ? 20.681 15.245 16.860 1.00 7.00 ? 14 ASN A O 1 +ATOM 114 C ? 20.989 12.522 17.383 1.00 7.23 ? 14 ASN A CB 1 +ATOM 115 C ? 20.358 11.833 16.172 1.00 9.38 ? 14 ASN A CG 1 +ATOM 116 O ? 20.996 11.670 15.128 1.00 10.37 ? 14 ASN A OD1 1 +ATOM 117 N ? 19.106 11.436 16.310 1.00 6.35 ? 14 ASN A ND2 1 +ATOM 118 N ? 22.734 15.777 17.536 1.00 7.26 ? 15 PHE A N 1 +ATOM 119 C ? 22.385 17.198 17.681 1.00 9.06 ? 15 PHE A CA 1 +ATOM 120 C ? 22.041 17.878 16.358 1.00 9.15 ? 15 PHE A C 1 +ATOM 121 O ? 21.041 18.578 16.265 1.00 8.64 ? 15 PHE A O 1 +ATOM 122 C ? 23.497 17.990 18.379 1.00 10.05 ? 15 PHE A CB 1 +ATOM 123 C ? 23.102 19.397 18.746 1.00 10.57 ? 15 PHE A CG 1 +ATOM 124 C ? 22.032 19.633 19.605 1.00 13.39 ? 15 PHE A CD1 1 +ATOM 125 C ? 23.813 20.485 18.254 1.00 11.47 ? 15 PHE A CD2 1 +ATOM 126 C ? 21.678 20.929 19.968 1.00 13.52 ? 15 PHE A CE1 1 +ATOM 127 C ? 23.467 21.784 18.609 1.00 11.60 ? 15 PHE A CE2 1 +ATOM 128 C ? 22.399 22.006 19.469 1.00 13.52 ? 15 PHE A CZ 1 +ATOM 129 N ? 22.878 17.699 15.342 1.00 11.17 ? 16 GLU A N 1 +ATOM 130 C ? 22.583 18.313 14.053 1.00 12.58 ? 16 GLU A CA 1 +ATOM 131 C ? 21.271 17.797 13.468 1.00 11.71 ? 16 GLU A C 1 +ATOM 132 O ? 20.503 18.567 12.888 1.00 12.66 ? 16 GLU A O 1 +ATOM 133 C ? 23.711 18.081 13.060 1.00 15.91 ? 16 GLU A CB 1 +ATOM 134 C ? 23.274 18.337 11.626 1.00 21.31 ? 16 GLU A CG 1 +ATOM 135 C ? 24.376 18.878 10.757 1.00 25.39 ? 16 GLU A CD 1 +ATOM 136 O ? 25.526 18.984 11.240 1.00 27.92 ? 16 GLU A OE1 1 +ATOM 137 O ? 24.084 19.213 9.588 1.00 28.60 ? 16 GLU A OE2 1 +ATOM 138 N ? 21.018 16.497 13.619 1.00 11.67 ? 17 GLU A N 1 +ATOM 139 C ? 19.785 15.878 13.116 1.00 13.65 ? 17 GLU A CA 1 +ATOM 140 C ? 18.529 16.490 13.767 1.00 13.48 ? 17 GLU A C 1 +ATOM 141 O ? 17.490 16.662 13.115 1.00 11.68 ? 17 GLU A O 1 +ATOM 142 C ? 19.811 14.361 13.325 1.00 17.06 ? 17 GLU A CB 1 +ATOM 143 C ? 20.806 13.602 12.430 1.00 23.45 ? 17 GLU A CG 1 +ATOM 144 C ? 22.279 13.624 12.909 1.00 27.80 ? 17 GLU A CD 1 +ATOM 145 O ? 22.637 14.338 13.881 1.00 26.52 ? 17 GLU A OE1 1 +ATOM 146 O ? 23.097 12.897 12.291 1.00 31.80 ? 17 GLU A OE2 1 +ATOM 147 N ? 18.640 16.834 15.048 1.00 10.82 ? 18 LEU A N 1 +ATOM 148 C ? 17.547 17.468 15.777 1.00 9.45 ? 18 LEU A CA 1 +ATOM 149 C ? 17.302 18.849 15.155 1.00 9.27 ? 18 LEU A C 1 +ATOM 150 O ? 16.153 19.246 14.927 1.00 9.04 ? 18 LEU A O 1 +ATOM 151 C ? 17.931 17.644 17.253 1.00 9.77 ? 18 LEU A CB 1 +ATOM 152 C ? 16.921 18.358 18.163 1.00 11.36 ? 18 LEU A CG 1 +ATOM 153 C ? 15.817 17.402 18.554 1.00 13.85 ? 18 LEU A CD1 1 +ATOM 154 C ? 17.616 18.876 19.409 1.00 12.69 ? 18 LEU A CD2 1 +ATOM 155 N ? 18.387 19.568 14.864 1.00 10.75 ? 19 LEU A N 1 +ATOM 156 C ? 18.275 20.906 14.276 1.00 11.15 ? 19 LEU A CA 1 +ATOM 157 C ? 17.671 20.873 12.874 1.00 12.52 ? 19 LEU A C 1 +ATOM 158 O ? 16.932 21.777 12.485 1.00 10.05 ? 19 LEU A O 1 +ATOM 159 C ? 19.631 21.616 14.263 1.00 12.01 ? 19 LEU A CB 1 +ATOM 160 C ? 20.282 21.963 15.614 1.00 10.42 ? 19 LEU A CG 1 +ATOM 161 C ? 21.560 22.763 15.369 1.00 13.01 ? 19 LEU A CD1 1 +ATOM 162 C ? 19.312 22.742 16.513 1.00 11.45 ? 19 LEU A CD2 1 +ATOM 163 N ? 17.944 19.795 12.150 1.00 14.41 ? 20 LYS A N 1 +ATOM 164 C ? 17.427 19.628 10.800 1.00 16.54 ? 20 LYS A CA 1 +ATOM 165 C ? 15.902 19.512 10.832 1.00 16.17 ? 20 LYS A C 1 +ATOM 166 O ? 15.201 20.164 10.053 1.00 15.90 ? 20 LYS A O 1 +ATOM 167 C ? 18.048 18.390 10.157 1.00 20.07 ? 20 LYS A CB 1 +ATOM 168 C ? 18.592 18.643 8.765 1.00 26.61 ? 20 LYS A CG 1 +ATOM 169 C ? 18.960 17.349 8.027 1.00 30.95 ? 20 LYS A CD 1 +ATOM 170 C ? 20.226 16.690 8.579 1.00 35.68 ? 20 LYS A CE 1 +ATOM 171 N ? 21.485 17.466 8.342 1.00 39.27 ? 20 LYS A NZ 1 +ATOM 172 N ? 15.395 18.700 11.759 1.00 15.31 ? 21 VAL A N 1 +ATOM 173 C ? 13.958 18.508 11.927 1.00 14.41 ? 21 VAL A CA 1 +ATOM 174 C ? 13.275 19.831 12.316 1.00 15.02 ? 21 VAL A C 1 +ATOM 175 O ? 12.150 20.119 11.878 1.00 13.59 ? 21 VAL A O 1 +ATOM 176 C ? 13.674 17.422 12.998 1.00 14.93 ? 21 VAL A CB 1 +ATOM 177 C ? 12.194 17.383 13.364 1.00 17.29 ? 21 VAL A CG1 1 +ATOM 178 C ? 14.115 16.082 12.482 1.00 15.09 ? 21 VAL A CG2 1 +ATOM 179 N ? 13.966 20.643 13.119 1.00 14.52 ? 22 LEU A N 1 +ATOM 180 C ? 13.432 21.938 13.569 1.00 14.42 ? 22 LEU A CA 1 +ATOM 181 C ? 13.478 22.984 12.467 1.00 15.49 ? 22 LEU A C 1 +ATOM 182 O ? 13.038 24.115 12.666 1.00 16.81 ? 22 LEU A O 1 +ATOM 183 C ? 14.180 22.440 14.818 1.00 13.61 ? 22 LEU A CB 1 +ATOM 184 C ? 13.986 21.565 16.069 1.00 13.97 ? 22 LEU A CG 1 +ATOM 185 C ? 14.852 22.047 17.225 1.00 13.25 ? 22 LEU A CD1 1 +ATOM 186 C ? 12.525 21.580 16.467 1.00 14.62 ? 22 LEU A CD2 1 +ATOM 187 N ? 14.062 22.618 11.328 1.00 16.41 ? 23 GLY A N 1 +ATOM 188 C ? 14.123 23.516 10.183 1.00 17.05 ? 23 GLY A CA 1 +ATOM 189 C ? 15.241 24.539 10.125 1.00 18.00 ? 23 GLY A C 1 +ATOM 190 O ? 15.112 25.545 9.425 1.00 19.45 ? 23 GLY A O 1 +ATOM 191 N ? 16.320 24.315 10.869 1.00 14.78 ? 24 VAL A N 1 +ATOM 192 C ? 17.440 25.241 10.860 1.00 13.71 ? 24 VAL A CA 1 +ATOM 193 C ? 18.289 24.983 9.607 1.00 15.09 ? 24 VAL A C 1 +ATOM 194 O ? 18.679 23.840 9.334 1.00 14.12 ? 24 VAL A O 1 +ATOM 195 C ? 18.297 25.081 12.139 1.00 12.19 ? 24 VAL A CB 1 +ATOM 196 C ? 19.465 26.054 12.109 1.00 8.69 ? 24 VAL A CG1 1 +ATOM 197 C ? 17.416 25.294 13.388 1.00 11.37 ? 24 VAL A CG2 1 +ATOM 198 N ? 18.595 26.047 8.866 1.00 15.37 ? 25 ASN A N 1 +ATOM 199 C ? 19.360 25.914 7.635 1.00 17.74 ? 25 ASN A CA 1 +ATOM 200 C ? 20.808 25.466 7.819 1.00 18.29 ? 25 ASN A C 1 +ATOM 201 O ? 21.377 25.592 8.903 1.00 18.05 ? 25 ASN A O 1 +ATOM 202 C ? 19.230 27.172 6.742 1.00 19.41 ? 25 ASN A CB 1 +ATOM 203 C ? 20.090 28.351 7.200 1.00 22.35 ? 25 ASN A CG 1 +ATOM 204 O ? 21.207 28.189 7.698 1.00 22.64 ? 25 ASN A OD1 1 +ATOM 205 N ? 19.602 29.558 6.933 1.00 24.15 ? 25 ASN A ND2 1 +ATOM 206 N ? 21.398 24.971 6.733 1.00 18.67 ? 26 VAL A N 1 +ATOM 207 C ? 22.755 24.444 6.742 1.00 19.24 ? 26 VAL A CA 1 +ATOM 208 C ? 23.825 25.280 7.421 1.00 18.39 ? 26 VAL A C 1 +ATOM 209 O ? 24.558 24.764 8.261 1.00 18.50 ? 26 VAL A O 1 +ATOM 210 C ? 23.223 24.088 5.320 1.00 20.77 ? 26 VAL A CB 1 +ATOM 211 C ? 24.624 23.523 5.378 1.00 22.39 ? 26 VAL A CG1 1 +ATOM 212 C ? 22.276 23.084 4.698 1.00 21.28 ? 26 VAL A CG2 1 +ATOM 213 N ? 23.932 26.556 7.052 1.00 19.00 ? 27 MET A N 1 +ATOM 214 C ? 24.948 27.433 7.628 1.00 19.54 ? 27 MET A CA 1 +ATOM 215 C ? 24.734 27.741 9.099 1.00 19.04 ? 27 MET A C 1 +ATOM 216 O ? 25.702 27.820 9.849 1.00 18.28 ? 27 MET A O 1 +ATOM 217 C ? 25.104 28.736 6.830 1.00 23.31 ? 27 MET A CB 1 +ATOM 218 C ? 25.955 28.602 5.552 1.00 29.99 ? 27 MET A CG 1 +ATOM 219 S ? 24.975 28.527 4.010 1.00 37.48 ? 27 MET A SD 1 +ATOM 220 C ? 26.198 29.150 2.776 1.00 35.24 ? 27 MET A CE 1 +ATOM 221 N ? 23.480 27.932 9.507 1.00 16.74 ? 28 LEU A N 1 +ATOM 222 C ? 23.190 28.209 10.912 1.00 16.39 ? 28 LEU A CA 1 +ATOM 223 C ? 23.477 26.954 11.722 1.00 16.86 ? 28 LEU A C 1 +ATOM 224 O ? 23.954 27.038 12.852 1.00 15.09 ? 28 LEU A O 1 +ATOM 225 C ? 21.739 28.679 11.111 1.00 15.94 ? 28 LEU A CB 1 +ATOM 226 C ? 21.490 30.154 10.741 1.00 16.72 ? 28 LEU A CG 1 +ATOM 227 C ? 20.008 30.496 10.780 1.00 14.38 ? 28 LEU A CD1 1 +ATOM 228 C ? 22.302 31.074 11.665 1.00 12.81 ? 28 LEU A CD2 1 +ATOM 229 N ? 23.228 25.791 11.121 1.00 16.05 ? 29 ARG A N 1 +ATOM 230 C ? 23.498 24.524 11.798 1.00 18.43 ? 29 ARG A CA 1 +ATOM 231 C ? 24.980 24.377 12.076 1.00 19.22 ? 29 ARG A C 1 +ATOM 232 O ? 25.383 23.987 13.171 1.00 17.97 ? 29 ARG A O 1 +ATOM 233 C ? 23.030 23.334 10.969 1.00 18.63 ? 29 ARG A CB 1 +ATOM 234 C ? 21.596 22.983 11.189 1.00 21.26 ? 29 ARG A CG 1 +ATOM 235 C ? 21.339 21.572 10.739 1.00 24.71 ? 29 ARG A CD 1 +ATOM 236 N ? 20.571 21.564 9.513 1.00 29.88 ? 29 ARG A NE 1 +ATOM 237 C ? 21.019 21.147 8.340 1.00 29.19 ? 29 ARG A CZ 1 +ATOM 238 N ? 22.248 20.682 8.205 1.00 30.52 ? 29 ARG A NH1 1 +ATOM 239 N ? 20.232 21.233 7.295 1.00 31.61 ? 29 ARG A NH2 1 +ATOM 240 N ? 25.790 24.709 11.078 1.00 19.76 ? 30 LYS A N 1 +ATOM 241 C ? 27.235 24.619 11.198 1.00 21.96 ? 30 LYS A CA 1 +ATOM 242 C ? 27.706 25.418 12.417 1.00 20.91 ? 30 LYS A C 1 +ATOM 243 O ? 28.470 24.916 13.239 1.00 22.15 ? 30 LYS A O 1 +ATOM 244 C ? 27.894 25.143 9.915 1.00 25.07 ? 30 LYS A CB 1 +ATOM 245 C ? 29.404 25.031 9.905 1.00 30.48 ? 30 LYS A CG 1 +ATOM 246 C ? 30.013 25.631 8.639 1.00 35.43 ? 30 LYS A CD 1 +ATOM 247 C ? 31.533 25.759 8.778 1.00 37.96 ? 30 LYS A CE 1 +ATOM 248 N ? 32.180 26.388 7.584 1.00 41.61 ? 30 LYS A NZ 1 +ATOM 249 N ? 27.208 26.643 12.544 1.00 18.38 ? 31 ILE A N 1 +ATOM 250 C ? 27.557 27.527 13.652 1.00 16.41 ? 31 ILE A CA 1 +ATOM 251 C ? 27.105 26.932 14.989 1.00 15.39 ? 31 ILE A C 1 +ATOM 252 O ? 27.888 26.855 15.930 1.00 14.90 ? 31 ILE A O 1 +ATOM 253 C ? 26.881 28.920 13.471 1.00 16.63 ? 31 ILE A CB 1 +ATOM 254 C ? 27.419 29.606 12.208 1.00 18.74 ? 31 ILE A CG1 1 +ATOM 255 C ? 27.071 29.791 14.713 1.00 15.71 ? 31 ILE A CG2 1 +ATOM 256 C ? 26.735 30.946 11.858 1.00 17.27 ? 31 ILE A CD1 1 +ATOM 257 N ? 25.853 26.487 15.048 1.00 13.39 ? 32 ALA A N 1 +ATOM 258 C ? 25.271 25.930 16.267 1.00 12.76 ? 32 ALA A CA 1 +ATOM 259 C ? 25.994 24.685 16.775 1.00 12.11 ? 32 ALA A C 1 +ATOM 260 O ? 26.325 24.598 17.946 1.00 10.54 ? 32 ALA A O 1 +ATOM 261 C ? 23.790 25.638 16.040 1.00 12.45 ? 32 ALA A CB 1 +ATOM 262 N ? 26.252 23.731 15.886 1.00 11.95 ? 33 VAL A N 1 +ATOM 263 C ? 26.932 22.490 16.256 1.00 13.80 ? 33 VAL A CA 1 +ATOM 264 C ? 28.328 22.701 16.855 1.00 14.00 ? 33 VAL A C 1 +ATOM 265 O ? 28.693 22.048 17.832 1.00 14.07 ? 33 VAL A O 1 +ATOM 266 C ? 27.016 21.504 15.044 1.00 13.56 ? 33 VAL A CB 1 +ATOM 267 C ? 27.909 20.318 15.375 1.00 16.07 ? 33 VAL A CG1 1 +ATOM 268 C ? 25.621 21.006 14.684 1.00 14.96 ? 33 VAL A CG2 1 +ATOM 269 N ? 29.101 23.620 16.281 1.00 14.73 ? 34 ALA A N 1 +ATOM 270 C ? 30.443 23.898 16.780 1.00 14.95 ? 34 ALA A CA 1 +ATOM 271 C ? 30.381 24.505 18.178 1.00 15.59 ? 34 ALA A C 1 +ATOM 272 O ? 31.120 24.085 19.065 1.00 16.65 ? 34 ALA A O 1 +ATOM 273 C ? 31.191 24.844 15.833 1.00 16.10 ? 34 ALA A CB 1 +ATOM 274 N ? 29.495 25.480 18.375 1.00 13.20 ? 35 ALA A N 1 +ATOM 275 C ? 29.371 26.134 19.671 1.00 13.04 ? 35 ALA A CA 1 +ATOM 276 C ? 28.807 25.200 20.749 1.00 12.91 ? 35 ALA A C 1 +ATOM 277 O ? 29.245 25.239 21.895 1.00 12.32 ? 35 ALA A O 1 +ATOM 278 C ? 28.517 27.387 19.552 1.00 12.14 ? 35 ALA A CB 1 +ATOM 279 N ? 27.878 24.332 20.362 1.00 11.40 ? 36 ALA A N 1 +ATOM 280 C ? 27.253 23.416 21.312 1.00 12.63 ? 36 ALA A CA 1 +ATOM 281 C ? 28.128 22.256 21.770 1.00 13.40 ? 36 ALA A C 1 +ATOM 282 O ? 27.743 21.512 22.668 1.00 13.47 ? 36 ALA A O 1 +ATOM 283 C ? 25.952 22.883 20.744 1.00 11.79 ? 36 ALA A CB 1 +ATOM 284 N ? 29.286 22.080 21.148 1.00 13.86 ? 37 SER A N 1 +ATOM 285 C ? 30.169 20.983 21.520 1.00 15.95 ? 37 SER A CA 1 +ATOM 286 C ? 30.938 21.245 22.818 1.00 16.46 ? 37 SER A C 1 +ATOM 287 O ? 31.488 20.320 23.406 1.00 18.23 ? 37 SER A O 1 +ATOM 288 C ? 31.145 20.689 20.388 1.00 16.93 ? 37 SER A CB 1 +ATOM 289 O ? 32.100 21.729 20.293 1.00 21.65 ? 37 SER A OG 1 +ATOM 290 N ? 30.957 22.496 23.272 1.00 16.91 ? 38 LYS A N 1 +ATOM 291 C ? 31.657 22.869 24.502 1.00 18.36 ? 38 LYS A CA 1 +ATOM 292 C ? 30.817 23.809 25.382 1.00 15.90 ? 38 LYS A C 1 +ATOM 293 O ? 31.175 24.975 25.591 1.00 16.72 ? 38 LYS A O 1 +ATOM 294 C ? 33.004 23.539 24.156 1.00 23.99 ? 38 LYS A CB 1 +ATOM 295 C ? 32.907 24.607 23.046 1.00 30.97 ? 38 LYS A CG 1 +ATOM 296 C ? 34.250 25.320 22.792 1.00 36.44 ? 38 LYS A CD 1 +ATOM 297 C ? 34.266 26.098 21.456 1.00 38.70 ? 38 LYS A CE 1 +ATOM 298 N ? 33.193 27.131 21.321 1.00 39.37 ? 38 LYS A NZ 1 +ATOM 299 N ? 29.669 23.321 25.906 1.00 13.53 ? 39 PRO A N 1 +ATOM 300 C ? 28.851 24.201 26.747 1.00 11.87 ? 39 PRO A CA 1 +ATOM 301 C ? 29.292 24.248 28.211 1.00 12.05 ? 39 PRO A C 1 +ATOM 302 O ? 30.027 23.380 28.676 1.00 12.12 ? 39 PRO A O 1 +ATOM 303 C ? 27.469 23.560 26.649 1.00 9.34 ? 39 PRO A CB 1 +ATOM 304 C ? 27.779 22.131 26.593 1.00 10.32 ? 39 PRO A CG 1 +ATOM 305 C ? 29.009 22.020 25.703 1.00 10.86 ? 39 PRO A CD 1 +ATOM 306 N ? 28.921 25.316 28.898 1.00 11.52 ? 40 ALA A N 1 +ATOM 307 C ? 29.192 25.423 30.329 1.00 11.84 ? 40 ALA A CA 1 +ATOM 308 C ? 27.773 25.329 30.894 1.00 10.23 ? 40 ALA A C 1 +ATOM 309 O ? 26.894 26.080 30.478 1.00 10.42 ? 40 ALA A O 1 +ATOM 310 C ? 29.830 26.767 30.673 1.00 11.40 ? 40 ALA A CB 1 +ATOM 311 N ? 27.518 24.345 31.750 1.00 10.73 ? 41 VAL A N 1 +ATOM 312 C ? 26.185 24.169 32.333 1.00 9.92 ? 41 VAL A CA 1 +ATOM 313 C ? 26.226 24.295 33.854 1.00 11.64 ? 41 VAL A C 1 +ATOM 314 O ? 27.026 23.627 34.514 1.00 11.40 ? 41 VAL A O 1 +ATOM 315 C ? 25.594 22.772 31.987 1.00 10.67 ? 41 VAL A CB 1 +ATOM 316 C ? 24.204 22.596 32.612 1.00 11.34 ? 41 VAL A CG1 1 +ATOM 317 C ? 25.507 22.583 30.475 1.00 11.31 ? 41 VAL A CG2 1 +ATOM 318 N ? 25.364 25.147 34.399 1.00 10.94 ? 42 GLU A N 1 +ATOM 319 C ? 25.271 25.327 35.845 1.00 12.40 ? 42 GLU A CA 1 +ATOM 320 C ? 23.837 25.095 36.316 1.00 11.42 ? 42 GLU A C 1 +ATOM 321 O ? 22.898 25.720 35.825 1.00 10.46 ? 42 GLU A O 1 +ATOM 322 C ? 25.711 26.721 36.270 1.00 16.26 ? 42 GLU A CB 1 +ATOM 323 C ? 25.495 26.947 37.768 1.00 23.78 ? 42 GLU A CG 1 +ATOM 324 C ? 25.944 28.311 38.242 1.00 27.94 ? 42 GLU A CD 1 +ATOM 325 O ? 25.308 29.329 37.872 1.00 29.92 ? 42 GLU A OE1 1 +ATOM 326 O ? 26.935 28.351 39.002 1.00 32.64 ? 42 GLU A OE2 1 +ATOM 327 N ? 23.673 24.176 37.261 1.00 10.55 ? 43 ILE A N 1 +ATOM 328 C ? 22.362 23.864 37.794 1.00 10.69 ? 43 ILE A CA 1 +ATOM 329 C ? 22.360 24.120 39.300 1.00 11.07 ? 43 ILE A C 1 +ATOM 330 O ? 23.307 23.764 39.992 1.00 10.83 ? 43 ILE A O 1 +ATOM 331 C ? 21.996 22.374 37.552 1.00 10.47 ? 43 ILE A CB 1 +ATOM 332 C ? 21.974 22.072 36.056 1.00 10.46 ? 43 ILE A CG1 1 +ATOM 333 C ? 20.636 22.031 38.186 1.00 10.34 ? 43 ILE A CG2 1 +ATOM 334 C ? 21.607 20.639 35.726 1.00 9.00 ? 43 ILE A CD1 1 +ATOM 335 N ? 21.315 24.784 39.778 1.00 12.26 ? 44 LYS A N 1 +ATOM 336 C ? 21.127 25.051 41.201 1.00 13.96 ? 44 LYS A CA 1 +ATOM 337 C ? 19.729 24.528 41.516 1.00 14.16 ? 44 LYS A C 1 +ATOM 338 O ? 18.749 24.920 40.873 1.00 14.12 ? 44 LYS A O 1 +ATOM 339 C ? 21.220 26.545 41.503 1.00 16.58 ? 44 LYS A CB 1 +ATOM 340 C ? 22.580 27.150 41.170 1.00 22.90 ? 44 LYS A CG 1 +ATOM 341 C ? 22.571 28.654 41.385 1.00 29.01 ? 44 LYS A CD 1 +ATOM 342 C ? 23.890 29.293 40.982 1.00 31.56 ? 44 LYS A CE 1 +ATOM 343 N ? 23.818 30.781 41.111 1.00 34.70 ? 44 LYS A NZ 1 +ATOM 344 N ? 19.649 23.594 42.460 1.00 15.66 ? 45 GLN A N 1 +ATOM 345 C ? 18.377 22.993 42.852 1.00 16.03 ? 45 GLN A CA 1 +ATOM 346 C ? 18.098 23.182 44.342 1.00 17.60 ? 45 GLN A C 1 +ATOM 347 O ? 18.989 23.024 45.164 1.00 17.17 ? 45 GLN A O 1 +ATOM 348 C ? 18.397 21.498 42.544 1.00 15.51 ? 45 GLN A CB 1 +ATOM 349 C ? 17.168 20.744 43.015 1.00 13.62 ? 45 GLN A CG 1 +ATOM 350 C ? 17.312 19.256 42.838 1.00 15.68 ? 45 GLN A CD 1 +ATOM 351 O ? 18.348 18.769 42.397 1.00 18.84 ? 45 GLN A OE1 1 +ATOM 352 N ? 16.276 18.521 43.177 1.00 16.73 ? 45 GLN A NE2 1 +ATOM 353 N ? 16.868 23.551 44.670 1.00 18.48 ? 46 GLU A N 1 +ATOM 354 C ? 16.441 23.718 46.062 1.00 21.26 ? 46 GLU A CA 1 +ATOM 355 C ? 15.108 23.004 46.105 1.00 19.06 ? 46 GLU A C 1 +ATOM 356 O ? 14.080 23.589 45.784 1.00 20.08 ? 46 GLU A O 1 +ATOM 357 C ? 16.239 25.194 46.408 1.00 26.45 ? 46 GLU A CB 1 +ATOM 358 C ? 17.284 25.787 47.361 1.00 37.46 ? 46 GLU A CG 1 +ATOM 359 C ? 17.093 25.374 48.832 1.00 42.24 ? 46 GLU A CD 1 +ATOM 360 O ? 16.192 25.944 49.501 1.00 44.05 ? 46 GLU A OE1 1 +ATOM 361 O ? 17.867 24.507 49.320 1.00 44.14 ? 46 GLU A OE2 1 +ATOM 362 N ? 15.131 21.720 46.429 1.00 18.35 ? 47 GLY A N 1 +ATOM 363 C ? 13.893 20.970 46.463 1.00 18.96 ? 47 GLY A CA 1 +ATOM 364 C ? 13.382 20.755 45.053 1.00 18.27 ? 47 GLY A C 1 +ATOM 365 O ? 14.067 20.157 44.238 1.00 18.05 ? 47 GLY A O 1 +ATOM 366 N ? 12.194 21.262 44.755 1.00 16.66 ? 48 ASP A N 1 +ATOM 367 C ? 11.617 21.107 43.420 1.00 16.86 ? 48 ASP A CA 1 +ATOM 368 C ? 11.771 22.378 42.566 1.00 15.92 ? 48 ASP A C 1 +ATOM 369 O ? 11.139 22.511 41.504 1.00 14.50 ? 48 ASP A O 1 +ATOM 370 C ? 10.136 20.694 43.513 1.00 19.00 ? 48 ASP A CB 1 +ATOM 371 C ? 9.943 19.221 43.897 1.00 21.49 ? 48 ASP A CG 1 +ATOM 372 O ? 10.901 18.406 43.840 1.00 23.51 ? 48 ASP A OD1 1 +ATOM 373 O ? 8.802 18.868 44.243 1.00 25.04 ? 48 ASP A OD2 1 +ATOM 374 N ? 12.610 23.299 43.042 1.00 13.75 ? 49 THR A N 1 +ATOM 375 C ? 12.870 24.551 42.348 1.00 13.82 ? 49 THR A CA 1 +ATOM 376 C ? 14.231 24.460 41.678 1.00 13.22 ? 49 THR A C 1 +ATOM 377 O ? 15.235 24.152 42.322 1.00 12.56 ? 49 THR A O 1 +ATOM 378 C ? 12.847 25.741 43.316 1.00 16.10 ? 49 THR A CB 1 +ATOM 379 O ? 11.556 25.815 43.941 1.00 17.94 ? 49 THR A OG1 1 +ATOM 380 C ? 13.100 27.037 42.571 1.00 16.15 ? 49 THR A CG2 1 +ATOM 381 N ? 14.266 24.794 40.392 1.00 12.20 ? 50 PHE A N 1 +ATOM 382 C ? 15.485 24.704 39.602 1.00 10.82 ? 50 PHE A CA 1 +ATOM 383 C ? 15.842 25.979 38.855 1.00 10.40 ? 50 PHE A C 1 +ATOM 384 O ? 14.968 26.758 38.460 1.00 9.90 ? 50 PHE A O 1 +ATOM 385 C ? 15.338 23.591 38.547 1.00 10.78 ? 50 PHE A CB 1 +ATOM 386 C ? 15.316 22.192 39.107 1.00 13.13 ? 50 PHE A CG 1 +ATOM 387 C ? 14.146 21.653 39.634 1.00 11.97 ? 50 PHE A CD1 1 +ATOM 388 C ? 16.464 21.401 39.079 1.00 14.34 ? 50 PHE A CD2 1 +ATOM 389 C ? 14.113 20.367 40.120 1.00 12.69 ? 50 PHE A CE1 1 +ATOM 390 C ? 16.439 20.098 39.569 1.00 14.64 ? 50 PHE A CE2 1 +ATOM 391 C ? 15.258 19.582 40.092 1.00 13.15 ? 50 PHE A CZ 1 +ATOM 392 N ? 17.147 26.165 38.678 1.00 10.37 ? 51 TYR A N 1 +ATOM 393 C ? 17.709 27.258 37.910 1.00 10.95 ? 51 TYR A CA 1 +ATOM 394 C ? 18.714 26.513 37.039 1.00 9.84 ? 51 TYR A C 1 +ATOM 395 O ? 19.540 25.761 37.547 1.00 9.78 ? 51 TYR A O 1 +ATOM 396 C ? 18.436 28.284 38.790 1.00 12.57 ? 51 TYR A CB 1 +ATOM 397 C ? 19.396 29.178 38.014 1.00 12.91 ? 51 TYR A CG 1 +ATOM 398 C ? 18.939 30.302 37.327 1.00 15.83 ? 51 TYR A CD1 1 +ATOM 399 C ? 20.762 28.896 37.974 1.00 14.05 ? 51 TYR A CD2 1 +ATOM 400 C ? 19.822 31.126 36.621 1.00 16.52 ? 51 TYR A CE1 1 +ATOM 401 C ? 21.655 29.705 37.275 1.00 14.62 ? 51 TYR A CE2 1 +ATOM 402 C ? 21.179 30.818 36.604 1.00 16.59 ? 51 TYR A CZ 1 +ATOM 403 O ? 22.060 31.633 35.932 1.00 17.52 ? 51 TYR A OH 1 +ATOM 404 N ? 18.610 26.676 35.726 1.00 10.57 ? 52 ILE A N 1 +ATOM 405 C ? 19.520 26.004 34.801 1.00 9.09 ? 52 ILE A CA 1 +ATOM 406 C ? 20.066 27.020 33.801 1.00 8.55 ? 52 ILE A C 1 +ATOM 407 O ? 19.296 27.652 33.086 1.00 10.49 ? 52 ILE A O 1 +ATOM 408 C ? 18.807 24.859 34.026 1.00 8.96 ? 52 ILE A CB 1 +ATOM 409 C ? 18.242 23.814 35.013 1.00 9.15 ? 52 ILE A CG1 1 +ATOM 410 C ? 19.792 24.189 33.070 1.00 10.39 ? 52 ILE A CG2 1 +ATOM 411 C ? 17.585 22.616 34.366 1.00 8.10 ? 52 ILE A CD1 1 +ATOM 412 N ? 21.388 27.197 33.791 1.00 8.61 ? 53 LYS A N 1 +ATOM 413 C ? 22.049 28.115 32.868 1.00 9.66 ? 53 LYS A CA 1 +ATOM 414 C ? 22.939 27.319 31.924 1.00 8.71 ? 53 LYS A C 1 +ATOM 415 O ? 23.815 26.583 32.362 1.00 7.58 ? 53 LYS A O 1 +ATOM 416 C ? 22.909 29.120 33.611 1.00 10.60 ? 53 LYS A CB 1 +ATOM 417 C ? 23.580 30.135 32.688 1.00 14.21 ? 53 LYS A CG 1 +ATOM 418 C ? 24.496 31.006 33.505 1.00 20.27 ? 53 LYS A CD 1 +ATOM 419 C ? 24.831 32.319 32.828 1.00 26.91 ? 53 LYS A CE 1 +ATOM 420 N ? 25.878 33.009 33.659 1.00 29.12 ? 53 LYS A NZ 1 +ATOM 421 N ? 22.686 27.445 30.625 1.00 8.49 ? 54 THR A N 1 +ATOM 422 C ? 23.478 26.747 29.628 1.00 7.98 ? 54 THR A CA 1 +ATOM 423 C ? 24.118 27.820 28.764 1.00 8.23 ? 54 THR A C 1 +ATOM 424 O ? 23.433 28.584 28.087 1.00 8.40 ? 54 THR A O 1 +ATOM 425 C ? 22.621 25.817 28.789 1.00 8.33 ? 54 THR A CB 1 +ATOM 426 O ? 21.896 24.946 29.660 1.00 9.95 ? 54 THR A OG1 1 +ATOM 427 C ? 23.505 24.976 27.873 1.00 4.95 ? 54 THR A CG2 1 +ATOM 428 N ? 25.444 27.840 28.758 1.00 8.75 ? 55 SER A N 1 +ATOM 429 C ? 26.171 28.865 28.047 1.00 10.50 ? 55 SER A CA 1 +ATOM 430 C ? 27.116 28.382 26.950 1.00 9.24 ? 55 SER A C 1 +ATOM 431 O ? 27.802 27.370 27.101 1.00 8.98 ? 55 SER A O 1 +ATOM 432 C ? 26.934 29.694 29.082 1.00 13.09 ? 55 SER A CB 1 +ATOM 433 O ? 27.781 30.646 28.473 1.00 23.11 ? 55 SER A OG 1 +ATOM 434 N ? 27.091 29.094 25.825 1.00 8.86 ? 56 THR A N 1 +ATOM 435 C ? 27.978 28.831 24.684 1.00 8.05 ? 56 THR A CA 1 +ATOM 436 C ? 28.393 30.215 24.138 1.00 8.09 ? 56 THR A C 1 +ATOM 437 O ? 27.834 31.237 24.525 1.00 7.17 ? 56 THR A O 1 +ATOM 438 C ? 27.296 28.024 23.534 1.00 6.70 ? 56 THR A CB 1 +ATOM 439 O ? 26.294 28.829 22.909 1.00 9.76 ? 56 THR A OG1 1 +ATOM 440 C ? 26.653 26.751 24.049 1.00 7.76 ? 56 THR A CG2 1 +ATOM 441 N ? 29.381 30.242 23.249 1.00 9.17 ? 57 THR A N 1 +ATOM 442 C ? 29.871 31.485 22.644 1.00 8.49 ? 57 THR A CA 1 +ATOM 443 C ? 28.820 32.222 21.802 1.00 7.50 ? 57 THR A C 1 +ATOM 444 O ? 28.952 33.412 21.565 1.00 9.40 ? 57 THR A O 1 +ATOM 445 C ? 31.091 31.205 21.716 1.00 9.12 ? 57 THR A CB 1 +ATOM 446 O ? 30.758 30.171 20.786 1.00 9.41 ? 57 THR A OG1 1 +ATOM 447 C ? 32.297 30.775 22.516 1.00 11.48 ? 57 THR A CG2 1 +ATOM 448 N ? 27.786 31.510 21.356 1.00 8.04 ? 58 VAL A N 1 +ATOM 449 C ? 26.733 32.090 20.500 1.00 9.09 ? 58 VAL A CA 1 +ATOM 450 C ? 25.328 32.224 21.102 1.00 8.67 ? 58 VAL A C 1 +ATOM 451 O ? 24.466 32.892 20.531 1.00 6.97 ? 58 VAL A O 1 +ATOM 452 C ? 26.602 31.287 19.155 1.00 9.96 ? 58 VAL A CB 1 +ATOM 453 C ? 27.976 31.161 18.454 1.00 11.08 ? 58 VAL A CG1 1 +ATOM 454 C ? 26.010 29.890 19.404 1.00 9.41 ? 58 VAL A CG2 1 +ATOM 455 N ? 25.100 31.620 22.266 1.00 8.88 ? 59 ARG A N 1 +ATOM 456 C ? 23.783 31.655 22.882 1.00 9.95 ? 59 ARG A CA 1 +ATOM 457 C ? 23.843 31.140 24.303 1.00 10.14 ? 59 ARG A C 1 +ATOM 458 O ? 24.440 30.108 24.556 1.00 10.10 ? 59 ARG A O 1 +ATOM 459 C ? 22.837 30.751 22.074 1.00 13.11 ? 59 ARG A CB 1 +ATOM 460 C ? 21.417 30.569 22.623 1.00 16.80 ? 59 ARG A CG 1 +ATOM 461 C ? 20.521 29.961 21.535 1.00 18.74 ? 59 ARG A CD 1 +ATOM 462 N ? 19.250 29.440 22.032 1.00 20.63 ? 59 ARG A NE 1 +ATOM 463 C ? 18.147 30.165 22.193 1.00 22.94 ? 59 ARG A CZ 1 +ATOM 464 N ? 18.138 31.462 21.894 1.00 22.55 ? 59 ARG A NH1 1 +ATOM 465 N ? 17.051 29.594 22.686 1.00 23.68 ? 59 ARG A NH2 1 +ATOM 466 N ? 23.183 31.849 25.211 1.00 11.23 ? 60 THR A N 1 +ATOM 467 C ? 23.120 31.458 26.611 1.00 11.84 ? 60 THR A CA 1 +ATOM 468 C ? 21.650 31.500 27.005 1.00 11.73 ? 60 THR A C 1 +ATOM 469 O ? 20.934 32.423 26.620 1.00 13.69 ? 60 THR A O 1 +ATOM 470 C ? 23.916 32.451 27.519 1.00 10.13 ? 60 THR A CB 1 +ATOM 471 O ? 25.320 32.302 27.276 1.00 10.55 ? 60 THR A OG1 1 +ATOM 472 C ? 23.632 32.181 29.003 1.00 11.01 ? 60 THR A CG2 1 +ATOM 473 N ? 21.183 30.470 27.706 1.00 11.78 ? 61 THR A N 1 +ATOM 474 C ? 19.797 30.413 28.175 1.00 11.54 ? 61 THR A CA 1 +ATOM 475 C ? 19.831 30.214 29.686 1.00 10.88 ? 61 THR A C 1 +ATOM 476 O ? 20.734 29.570 30.205 1.00 9.63 ? 61 THR A O 1 +ATOM 477 C ? 18.965 29.229 27.539 1.00 12.65 ? 61 THR A CB 1 +ATOM 478 O ? 19.563 27.976 27.874 1.00 14.13 ? 61 THR A OG1 1 +ATOM 479 C ? 18.889 29.336 26.012 1.00 14.15 ? 61 THR A CG2 1 +ATOM 480 N ? 18.878 30.828 30.382 1.00 12.14 ? 62 GLU A N 1 +ATOM 481 C ? 18.749 30.698 31.833 1.00 12.88 ? 62 GLU A CA 1 +ATOM 482 C ? 17.283 30.444 32.100 1.00 12.21 ? 62 GLU A C 1 +ATOM 483 O ? 16.450 31.270 31.745 1.00 13.95 ? 62 GLU A O 1 +ATOM 484 C ? 19.151 31.990 32.538 1.00 16.15 ? 62 GLU A CB 1 +ATOM 485 C ? 20.585 32.344 32.326 1.00 23.65 ? 62 GLU A CG 1 +ATOM 486 C ? 20.961 33.649 32.979 1.00 29.90 ? 62 GLU A CD 1 +ATOM 487 O ? 20.969 33.703 34.229 1.00 31.84 ? 62 GLU A OE1 1 +ATOM 488 O ? 21.258 34.616 32.236 1.00 33.89 ? 62 GLU A OE2 1 +ATOM 489 N ? 16.943 29.292 32.657 1.00 10.43 ? 63 ILE A N 1 +ATOM 490 C ? 15.548 29.021 32.946 1.00 11.02 ? 63 ILE A CA 1 +ATOM 491 C ? 15.352 28.816 34.446 1.00 11.60 ? 63 ILE A C 1 +ATOM 492 O ? 16.286 28.434 35.144 1.00 9.20 ? 63 ILE A O 1 +ATOM 493 C ? 14.976 27.816 32.125 1.00 11.28 ? 63 ILE A CB 1 +ATOM 494 C ? 15.717 26.519 32.431 1.00 10.60 ? 63 ILE A CG1 1 +ATOM 495 C ? 15.020 28.129 30.638 1.00 11.62 ? 63 ILE A CG2 1 +ATOM 496 C ? 15.126 25.293 31.720 1.00 13.40 ? 63 ILE A CD1 1 +ATOM 497 N ? 14.184 29.219 34.933 1.00 12.13 ? 64 ASN A N 1 +ATOM 498 C ? 13.824 29.083 36.343 1.00 14.79 ? 64 ASN A CA 1 +ATOM 499 C ? 12.451 28.441 36.375 1.00 13.29 ? 64 ASN A C 1 +ATOM 500 O ? 11.490 28.976 35.802 1.00 13.29 ? 64 ASN A O 1 +ATOM 501 C ? 13.732 30.450 37.054 1.00 16.87 ? 64 ASN A CB 1 +ATOM 502 C ? 15.079 31.089 37.279 1.00 20.91 ? 64 ASN A CG 1 +ATOM 503 O ? 15.775 30.764 38.238 1.00 22.91 ? 64 ASN A OD1 1 +ATOM 504 N ? 15.459 32.007 36.393 1.00 22.20 ? 64 ASN A ND2 1 +ATOM 505 N ? 12.347 27.301 37.044 1.00 12.90 ? 65 PHE A N 1 +ATOM 506 C ? 11.058 26.641 37.132 1.00 12.63 ? 65 PHE A CA 1 +ATOM 507 C ? 10.858 25.841 38.410 1.00 13.07 ? 65 PHE A C 1 +ATOM 508 O ? 11.811 25.531 39.121 1.00 12.50 ? 65 PHE A O 1 +ATOM 509 C ? 10.829 25.731 35.922 1.00 11.31 ? 65 PHE A CB 1 +ATOM 510 C ? 11.794 24.586 35.825 1.00 12.32 ? 65 PHE A CG 1 +ATOM 511 C ? 11.549 23.386 36.494 1.00 10.31 ? 65 PHE A CD1 1 +ATOM 512 C ? 12.947 24.706 35.070 1.00 11.23 ? 65 PHE A CD2 1 +ATOM 513 C ? 12.441 22.329 36.413 1.00 11.00 ? 65 PHE A CE1 1 +ATOM 514 C ? 13.847 23.645 34.984 1.00 11.69 ? 65 PHE A CE2 1 +ATOM 515 C ? 13.593 22.461 35.655 1.00 12.20 ? 65 PHE A CZ 1 +ATOM 516 N ? 9.599 25.560 38.713 1.00 13.15 ? 66 LYS A N 1 +ATOM 517 C ? 9.251 24.735 39.849 1.00 13.41 ? 66 LYS A CA 1 +ATOM 518 C ? 8.555 23.552 39.178 1.00 12.17 ? 66 LYS A C 1 +ATOM 519 O ? 7.763 23.747 38.251 1.00 12.93 ? 66 LYS A O 1 +ATOM 520 C ? 8.313 25.498 40.800 1.00 16.68 ? 66 LYS A CB 1 +ATOM 521 C ? 7.722 24.639 41.907 1.00 24.60 ? 66 LYS A CG 1 +ATOM 522 C ? 7.391 25.453 43.165 1.00 28.53 ? 66 LYS A CD 1 +ATOM 523 C ? 6.664 24.585 44.213 1.00 32.17 ? 66 LYS A CE 1 +ATOM 524 N ? 7.393 23.332 44.604 1.00 32.54 ? 66 LYS A NZ 1 +ATOM 525 N ? 8.918 22.329 39.562 1.00 11.82 ? 67 VAL A N 1 +ATOM 526 C ? 8.295 21.141 38.975 1.00 10.93 ? 67 VAL A CA 1 +ATOM 527 C ? 6.783 21.174 39.226 1.00 11.97 ? 67 VAL A C 1 +ATOM 528 O ? 6.343 21.480 40.342 1.00 13.54 ? 67 VAL A O 1 +ATOM 529 C ? 8.908 19.827 39.541 1.00 10.09 ? 67 VAL A CB 1 +ATOM 530 C ? 8.271 18.617 38.883 1.00 10.96 ? 67 VAL A CG1 1 +ATOM 531 C ? 10.410 19.808 39.320 1.00 10.21 ? 67 VAL A CG2 1 +ATOM 532 N ? 6.006 20.965 38.160 1.00 9.80 ? 68 GLY A N 1 +ATOM 533 C ? 4.557 20.962 38.265 1.00 9.33 ? 68 GLY A CA 1 +ATOM 534 C ? 3.887 22.298 38.031 1.00 10.60 ? 68 GLY A C 1 +ATOM 535 O ? 2.653 22.389 38.039 1.00 11.93 ? 68 GLY A O 1 +ATOM 536 N ? 4.688 23.337 37.809 1.00 11.12 ? 69 GLU A N 1 +ATOM 537 C ? 4.165 24.682 37.553 1.00 12.64 ? 69 GLU A CA 1 +ATOM 538 C ? 4.604 25.185 36.184 1.00 13.09 ? 69 GLU A C 1 +ATOM 539 O ? 5.774 25.107 35.820 1.00 12.17 ? 69 GLU A O 1 +ATOM 540 C ? 4.578 25.642 38.668 1.00 12.20 ? 69 GLU A CB 1 +ATOM 541 C ? 3.857 25.282 39.964 1.00 17.44 ? 69 GLU A CG 1 +ATOM 542 C ? 4.116 26.211 41.138 1.00 21.02 ? 69 GLU A CD 1 +ATOM 543 O ? 4.496 27.384 40.945 1.00 21.43 ? 69 GLU A OE1 1 +ATOM 544 O ? 3.902 25.753 42.282 1.00 23.44 ? 69 GLU A OE2 1 +ATOM 545 N ? 3.633 25.622 35.397 1.00 14.53 ? 70 GLU A N 1 +ATOM 546 C ? 3.912 26.102 34.059 1.00 15.80 ? 70 GLU A CA 1 +ATOM 547 C ? 4.816 27.329 34.007 1.00 13.72 ? 70 GLU A C 1 +ATOM 548 O ? 4.761 28.208 34.863 1.00 13.66 ? 70 GLU A O 1 +ATOM 549 C ? 2.606 26.359 33.320 1.00 19.99 ? 70 GLU A CB 1 +ATOM 550 C ? 2.814 26.634 31.851 1.00 28.23 ? 70 GLU A CG 1 +ATOM 551 C ? 1.518 26.678 31.097 1.00 32.73 ? 70 GLU A CD 1 +ATOM 552 O ? 0.975 25.589 30.789 1.00 35.76 ? 70 GLU A OE1 1 +ATOM 553 O ? 1.045 27.802 30.823 1.00 35.75 ? 70 GLU A OE2 1 +ATOM 554 N ? 5.713 27.340 33.028 1.00 12.80 ? 71 PHE A N 1 +ATOM 555 C ? 6.638 28.448 32.837 1.00 12.36 ? 71 PHE A CA 1 +ATOM 556 C ? 6.856 28.678 31.350 1.00 12.97 ? 71 PHE A C 1 +ATOM 557 O ? 6.382 27.917 30.516 1.00 12.54 ? 71 PHE A O 1 +ATOM 558 C ? 7.975 28.243 33.589 1.00 10.02 ? 71 PHE A CB 1 +ATOM 559 C ? 8.851 27.148 33.033 1.00 10.48 ? 71 PHE A CG 1 +ATOM 560 C ? 8.549 25.815 33.256 1.00 9.95 ? 71 PHE A CD1 1 +ATOM 561 C ? 10.006 27.459 32.331 1.00 9.29 ? 71 PHE A CD2 1 +ATOM 562 C ? 9.380 24.811 32.793 1.00 9.74 ? 71 PHE A CE1 1 +ATOM 563 C ? 10.832 26.464 31.868 1.00 9.51 ? 71 PHE A CE2 1 +ATOM 564 C ? 10.518 25.136 32.102 1.00 8.47 ? 71 PHE A CZ 1 +ATOM 565 N ? 7.581 29.733 31.028 1.00 15.04 ? 72 GLU A N 1 +ATOM 566 C ? 7.826 30.063 29.644 1.00 17.19 ? 72 GLU A CA 1 +ATOM 567 C ? 9.323 30.036 29.357 1.00 15.53 ? 72 GLU A C 1 +ATOM 568 O ? 10.130 30.511 30.158 1.00 16.16 ? 72 GLU A O 1 +ATOM 569 C ? 7.248 31.448 29.379 1.00 22.03 ? 72 GLU A CB 1 +ATOM 570 C ? 6.700 31.658 28.002 1.00 30.80 ? 72 GLU A CG 1 +ATOM 571 C ? 6.157 33.060 27.827 1.00 34.75 ? 72 GLU A CD 1 +ATOM 572 O ? 5.014 33.309 28.276 1.00 35.88 ? 72 GLU A OE1 1 +ATOM 573 O ? 6.885 33.912 27.255 1.00 38.91 ? 72 GLU A OE2 1 +ATOM 574 N ? 9.691 29.378 28.263 1.00 13.46 ? 73 GLU A N 1 +ATOM 575 C ? 11.088 29.302 27.836 1.00 13.89 ? 73 GLU A CA 1 +ATOM 576 C ? 11.083 29.318 26.301 1.00 13.70 ? 73 GLU A C 1 +ATOM 577 O ? 10.159 29.859 25.690 1.00 13.63 ? 73 GLU A O 1 +ATOM 578 C ? 11.780 28.032 28.379 1.00 12.63 ? 73 GLU A CB 1 +ATOM 579 C ? 11.145 26.706 27.986 1.00 10.55 ? 73 GLU A CG 1 +ATOM 580 C ? 11.997 25.499 28.366 1.00 8.94 ? 73 GLU A CD 1 +ATOM 581 O ? 13.191 25.650 28.642 1.00 12.29 ? 73 GLU A OE1 1 +ATOM 582 O ? 11.485 24.374 28.363 1.00 10.37 ? 73 GLU A OE2 1 +ATOM 583 N ? 12.115 28.751 25.685 1.00 13.09 ? 74 GLN A N 1 +ATOM 584 C ? 12.187 28.691 24.239 1.00 13.16 ? 74 GLN A CA 1 +ATOM 585 C ? 12.618 27.315 23.806 1.00 12.86 ? 74 GLN A C 1 +ATOM 586 O ? 13.290 26.596 24.552 1.00 13.17 ? 74 GLN A O 1 +ATOM 587 C ? 13.218 29.685 23.706 1.00 15.91 ? 74 GLN A CB 1 +ATOM 588 C ? 12.803 31.133 23.779 1.00 19.68 ? 74 GLN A CG 1 +ATOM 589 C ? 13.827 32.066 23.159 1.00 21.00 ? 74 GLN A CD 1 +ATOM 590 O ? 15.010 31.730 23.024 1.00 22.37 ? 74 GLN A OE1 1 +ATOM 591 N ? 13.373 33.247 22.774 1.00 24.07 ? 74 GLN A NE2 1 +ATOM 592 N ? 12.229 26.935 22.600 1.00 10.98 ? 75 THR A N 1 +ATOM 593 C ? 12.664 25.656 22.056 1.00 11.83 ? 75 THR A CA 1 +ATOM 594 C ? 14.162 25.828 21.729 1.00 11.24 ? 75 THR A C 1 +ATOM 595 O ? 14.681 26.951 21.764 1.00 9.95 ? 75 THR A O 1 +ATOM 596 C ? 11.895 25.325 20.757 1.00 11.93 ? 75 THR A CB 1 +ATOM 597 O ? 12.123 26.366 19.795 1.00 13.31 ? 75 THR A OG1 1 +ATOM 598 C ? 10.396 25.202 21.042 1.00 13.29 ? 75 THR A CG2 1 +ATOM 599 N ? 14.841 24.731 21.377 1.00 13.77 ? 76 VAL A N 1 +ATOM 600 C ? 16.278 24.762 21.049 1.00 14.39 ? 76 VAL A CA 1 +ATOM 601 C ? 16.612 25.734 19.914 1.00 12.97 ? 76 VAL A C 1 +ATOM 602 O ? 17.639 26.407 19.956 1.00 13.75 ? 76 VAL A O 1 +ATOM 603 C ? 16.827 23.351 20.680 1.00 15.44 ? 76 VAL A CB 1 +ATOM 604 C ? 18.332 23.314 20.844 1.00 17.74 ? 76 VAL A CG1 1 +ATOM 605 C ? 16.218 22.293 21.548 1.00 19.99 ? 76 VAL A CG2 1 +ATOM 606 N ? 15.730 25.824 18.921 1.00 13.67 ? 77 ASP A N 1 +ATOM 607 C ? 15.933 26.727 17.789 1.00 14.47 ? 77 ASP A CA 1 +ATOM 608 C ? 15.486 28.172 18.061 1.00 15.23 ? 77 ASP A C 1 +ATOM 609 O ? 15.461 29.002 17.153 1.00 14.90 ? 77 ASP A O 1 +ATOM 610 C ? 15.301 26.158 16.503 1.00 15.63 ? 77 ASP A CB 1 +ATOM 611 C ? 13.790 26.007 16.585 1.00 15.92 ? 77 ASP A CG 1 +ATOM 612 O ? 13.260 25.470 17.586 1.00 14.64 ? 77 ASP A OD1 1 +ATOM 613 O ? 13.123 26.409 15.613 1.00 17.79 ? 77 ASP A OD2 1 +ATOM 614 N ? 15.095 28.445 19.312 1.00 15.17 ? 78 GLY A N 1 +ATOM 615 C ? 14.709 29.790 19.726 1.00 15.90 ? 78 GLY A CA 1 +ATOM 616 C ? 13.268 30.281 19.701 1.00 16.89 ? 78 GLY A C 1 +ATOM 617 O ? 13.038 31.489 19.790 1.00 19.37 ? 78 GLY A O 1 +ATOM 618 N ? 12.292 29.389 19.620 1.00 16.76 ? 79 ARG A N 1 +ATOM 619 C ? 10.896 29.822 19.587 1.00 18.08 ? 79 ARG A CA 1 +ATOM 620 C ? 10.229 29.768 20.961 1.00 16.55 ? 79 ARG A C 1 +ATOM 621 O ? 10.379 28.787 21.680 1.00 16.57 ? 79 ARG A O 1 +ATOM 622 C ? 10.112 28.961 18.604 1.00 20.74 ? 79 ARG A CB 1 +ATOM 623 C ? 10.667 28.997 17.194 1.00 25.89 ? 79 ARG A CG 1 +ATOM 624 C ? 9.986 27.976 16.310 1.00 29.77 ? 79 ARG A CD 1 +ATOM 625 N ? 10.144 26.626 16.842 1.00 34.52 ? 79 ARG A NE 1 +ATOM 626 C ? 10.128 25.516 16.109 1.00 35.90 ? 79 ARG A CZ 1 +ATOM 627 N ? 9.971 25.580 14.789 1.00 37.70 ? 79 ARG A NH1 1 +ATOM 628 N ? 10.266 24.337 16.702 1.00 35.58 ? 79 ARG A NH2 1 +ATOM 629 N ? 9.501 30.830 21.352 1.00 15.98 ? 80 PRO A N 1 +ATOM 630 C ? 8.819 30.867 22.651 1.00 15.47 ? 80 PRO A CA 1 +ATOM 631 C ? 7.825 29.725 22.833 1.00 14.23 ? 80 PRO A C 1 +ATOM 632 O ? 7.058 29.393 21.926 1.00 14.56 ? 80 PRO A O 1 +ATOM 633 C ? 8.100 32.220 22.628 1.00 15.48 ? 80 PRO A CB 1 +ATOM 634 C ? 9.010 33.057 21.846 1.00 18.18 ? 80 PRO A CG 1 +ATOM 635 C ? 9.418 32.145 20.696 1.00 17.08 ? 80 PRO A CD 1 +ATOM 636 N ? 7.817 29.148 24.028 1.00 13.52 ? 81 CYS A N 1 +ATOM 637 C ? 6.914 28.055 24.331 1.00 12.41 ? 81 CYS A CA 1 +ATOM 638 C ? 6.548 28.054 25.811 1.00 12.52 ? 81 CYS A C 1 +ATOM 639 O ? 7.202 28.718 26.624 1.00 11.74 ? 81 CYS A O 1 +ATOM 640 C ? 7.563 26.705 23.950 1.00 11.59 ? 81 CYS A CB 1 +ATOM 641 S ? 9.063 26.255 24.894 1.00 12.86 ? 81 CYS A SG 1 +ATOM 642 N ? 5.448 27.379 26.121 1.00 13.86 ? 82 LYS A N 1 +ATOM 643 C ? 4.988 27.197 27.492 1.00 14.38 ? 82 LYS A CA 1 +ATOM 644 C ? 5.436 25.779 27.839 1.00 13.51 ? 82 LYS A C 1 +ATOM 645 O ? 5.227 24.842 27.063 1.00 12.69 ? 82 LYS A O 1 +ATOM 646 C ? 3.473 27.299 27.589 1.00 18.36 ? 82 LYS A CB 1 +ATOM 647 C ? 2.940 28.716 27.584 1.00 26.02 ? 82 LYS A CG 1 +ATOM 648 C ? 3.353 29.506 28.826 1.00 31.13 ? 82 LYS A CD 1 +ATOM 649 C ? 2.686 30.894 28.832 1.00 35.39 ? 82 LYS A CE 1 +ATOM 650 N ? 2.868 31.652 30.120 1.00 37.63 ? 82 LYS A NZ 1 +ATOM 651 N ? 6.110 25.638 28.974 1.00 11.15 ? 83 SER A N 1 +ATOM 652 C ? 6.624 24.352 29.397 1.00 10.10 ? 83 SER A CA 1 +ATOM 653 C ? 6.083 23.931 30.752 1.00 11.16 ? 83 SER A C 1 +ATOM 654 O ? 5.721 24.769 31.575 1.00 10.21 ? 83 SER A O 1 +ATOM 655 C ? 8.149 24.418 29.446 1.00 10.30 ? 83 SER A CB 1 +ATOM 656 O ? 8.686 24.518 28.132 1.00 11.50 ? 83 SER A OG 1 +ATOM 657 N ? 6.028 22.620 30.954 1.00 11.17 ? 84 LEU A N 1 +ATOM 658 C ? 5.557 22.016 32.192 1.00 11.84 ? 84 LEU A CA 1 +ATOM 659 C ? 6.427 20.793 32.470 1.00 10.42 ? 84 LEU A C 1 +ATOM 660 O ? 6.444 19.846 31.684 1.00 11.20 ? 84 LEU A O 1 +ATOM 661 C ? 4.091 21.576 32.067 1.00 13.44 ? 84 LEU A CB 1 +ATOM 662 C ? 3.552 20.784 33.270 1.00 15.74 ? 84 LEU A CG 1 +ATOM 663 C ? 3.515 21.683 34.484 1.00 16.96 ? 84 LEU A CD1 1 +ATOM 664 C ? 2.178 20.231 32.982 1.00 18.76 ? 84 LEU A CD2 1 +ATOM 665 N ? 7.146 20.828 33.589 1.00 9.60 ? 85 VAL A N 1 +ATOM 666 C ? 8.028 19.738 34.006 1.00 9.50 ? 85 VAL A CA 1 +ATOM 667 C ? 7.344 18.878 35.082 1.00 9.74 ? 85 VAL A C 1 +ATOM 668 O ? 6.680 19.404 35.985 1.00 9.28 ? 85 VAL A O 1 +ATOM 669 C ? 9.384 20.291 34.598 1.00 8.89 ? 85 VAL A CB 1 +ATOM 670 C ? 10.327 19.140 34.970 1.00 8.20 ? 85 VAL A CG1 1 +ATOM 671 C ? 10.062 21.227 33.612 1.00 8.48 ? 85 VAL A CG2 1 +ATOM 672 N ? 7.504 17.563 34.971 1.00 9.96 ? 86 LYS A N 1 +ATOM 673 C ? 6.946 16.621 35.945 1.00 11.92 ? 86 LYS A CA 1 +ATOM 674 C ? 8.003 15.558 36.247 1.00 11.88 ? 86 LYS A C 1 +ATOM 675 O ? 8.917 15.340 35.453 1.00 11.00 ? 86 LYS A O 1 +ATOM 676 C ? 5.700 15.911 35.385 1.00 12.40 ? 86 LYS A CB 1 +ATOM 677 C ? 4.538 16.819 35.058 1.00 16.01 ? 86 LYS A CG 1 +ATOM 678 C ? 3.333 16.017 34.559 1.00 21.36 ? 86 LYS A CD 1 +ATOM 679 C ? 2.140 16.939 34.345 1.00 23.23 ? 86 LYS A CE 1 +ATOM 680 N ? 0.919 16.212 33.929 1.00 28.41 ? 86 LYS A NZ 1 +ATOM 681 N ? 7.868 14.889 37.386 1.00 10.75 ? 87 TRP A N 1 +ATOM 682 C ? 8.775 13.811 37.738 1.00 9.53 ? 87 TRP A CA 1 +ATOM 683 C ? 8.238 12.559 37.052 1.00 9.89 ? 87 TRP A C 1 +ATOM 684 O ? 7.144 12.107 37.370 1.00 11.80 ? 87 TRP A O 1 +ATOM 685 C ? 8.791 13.569 39.268 1.00 8.76 ? 87 TRP A CB 1 +ATOM 686 C ? 9.494 14.641 40.062 1.00 8.86 ? 87 TRP A CG 1 +ATOM 687 C ? 8.923 15.525 40.939 1.00 8.80 ? 87 TRP A CD1 1 +ATOM 688 C ? 10.889 14.990 39.992 1.00 9.42 ? 87 TRP A CD2 1 +ATOM 689 N ? 9.872 16.410 41.400 1.00 8.01 ? 87 TRP A NE1 1 +ATOM 690 C ? 11.086 16.103 40.835 1.00 10.85 ? 87 TRP A CE2 1 +ATOM 691 C ? 11.985 14.475 39.283 1.00 9.60 ? 87 TRP A CE3 1 +ATOM 692 C ? 12.340 16.716 40.994 1.00 11.45 ? 87 TRP A CZ2 1 +ATOM 693 C ? 13.230 15.084 39.438 1.00 10.72 ? 87 TRP A CZ3 1 +ATOM 694 C ? 13.395 16.192 40.289 1.00 11.78 ? 87 TRP A CH2 1 +ATOM 695 N ? 8.954 12.040 36.064 1.00 9.93 ? 88 GLU A N 1 +ATOM 696 C ? 8.526 10.807 35.416 1.00 11.30 ? 88 GLU A CA 1 +ATOM 697 C ? 8.826 9.726 36.448 1.00 11.75 ? 88 GLU A C 1 +ATOM 698 O ? 8.068 8.784 36.623 1.00 12.78 ? 88 GLU A O 1 +ATOM 699 C ? 9.337 10.541 34.156 1.00 13.50 ? 88 GLU A CB 1 +ATOM 700 C ? 8.917 9.261 33.454 1.00 18.67 ? 88 GLU A CG 1 +ATOM 701 C ? 9.756 8.958 32.226 1.00 23.49 ? 88 GLU A CD 1 +ATOM 702 O ? 9.581 9.650 31.205 1.00 26.53 ? 88 GLU A OE1 1 +ATOM 703 O ? 10.587 8.025 32.276 1.00 26.54 ? 88 GLU A OE2 1 +ATOM 704 N ? 9.972 9.870 37.103 1.00 11.49 ? 89 SER A N 1 +ATOM 705 C ? 10.402 8.954 38.158 1.00 11.10 ? 89 SER A CA 1 +ATOM 706 C ? 11.206 9.776 39.163 1.00 11.14 ? 89 SER A C 1 +ATOM 707 O ? 11.397 10.983 38.979 1.00 9.92 ? 89 SER A O 1 +ATOM 708 C ? 11.221 7.778 37.604 1.00 12.43 ? 89 SER A CB 1 +ATOM 709 O ? 12.396 8.215 36.947 1.00 14.39 ? 89 SER A OG 1 +ATOM 710 N ? 11.674 9.130 40.227 1.00 10.17 ? 90 GLU A N 1 +ATOM 711 C ? 12.433 9.826 41.254 1.00 10.83 ? 90 GLU A CA 1 +ATOM 712 C ? 13.657 10.629 40.772 1.00 9.86 ? 90 GLU A C 1 +ATOM 713 O ? 13.932 11.715 41.289 1.00 10.30 ? 90 GLU A O 1 +ATOM 714 C ? 12.858 8.846 42.348 1.00 11.92 ? 90 GLU A CB 1 +ATOM 715 C ? 13.536 9.572 43.487 1.00 16.53 ? 90 GLU A CG 1 +ATOM 716 C ? 13.912 8.671 44.644 1.00 19.80 ? 90 GLU A CD 1 +ATOM 717 O ? 14.122 7.464 44.426 1.00 21.18 ? 90 GLU A OE1 1 +ATOM 718 O ? 14.012 9.187 45.774 1.00 22.91 ? 90 GLU A OE2 1 +ATOM 719 N ? 14.376 10.102 39.783 1.00 8.79 ? 91 ASN A N 1 +ATOM 720 C ? 15.578 10.767 39.274 1.00 10.50 ? 91 ASN A CA 1 +ATOM 721 C ? 15.455 11.289 37.855 1.00 9.69 ? 91 ASN A C 1 +ATOM 722 O ? 16.467 11.627 37.246 1.00 7.10 ? 91 ASN A O 1 +ATOM 723 C ? 16.760 9.798 39.305 1.00 14.33 ? 91 ASN A CB 1 +ATOM 724 C ? 17.064 9.307 40.693 1.00 17.71 ? 91 ASN A CG 1 +ATOM 725 O ? 17.445 10.087 41.560 1.00 20.87 ? 91 ASN A OD1 1 +ATOM 726 N ? 16.855 8.016 40.928 1.00 19.39 ? 91 ASN A ND2 1 +ATOM 727 N ? 14.230 11.387 37.352 1.00 8.60 ? 92 LYS A N 1 +ATOM 728 C ? 14.016 11.835 35.981 1.00 8.88 ? 92 LYS A CA 1 +ATOM 729 C ? 12.861 12.812 35.807 1.00 8.61 ? 92 LYS A C 1 +ATOM 730 O ? 11.721 12.511 36.168 1.00 8.95 ? 92 LYS A O 1 +ATOM 731 C ? 13.781 10.626 35.078 1.00 9.10 ? 92 LYS A CB 1 +ATOM 732 C ? 13.566 10.996 33.618 1.00 11.95 ? 92 LYS A CG 1 +ATOM 733 C ? 13.467 9.762 32.759 1.00 14.04 ? 92 LYS A CD 1 +ATOM 734 C ? 13.333 10.124 31.299 1.00 16.33 ? 92 LYS A CE 1 +ATOM 735 N ? 13.129 8.884 30.506 1.00 17.37 ? 92 LYS A NZ 1 +ATOM 736 N ? 13.172 13.988 35.268 1.00 7.58 ? 93 MET A N 1 +ATOM 737 C ? 12.159 14.985 34.995 1.00 8.21 ? 93 MET A CA 1 +ATOM 738 C ? 11.915 15.038 33.496 1.00 9.18 ? 93 MET A C 1 +ATOM 739 O ? 12.833 14.838 32.690 1.00 7.74 ? 93 MET A O 1 +ATOM 740 C ? 12.565 16.359 35.523 1.00 9.68 ? 93 MET A CB 1 +ATOM 741 C ? 13.826 16.925 34.937 1.00 13.16 ? 93 MET A CG 1 +ATOM 742 S ? 14.238 18.543 35.628 1.00 17.49 ? 93 MET A SD 1 +ATOM 743 C ? 15.009 18.106 37.076 1.00 18.53 ? 93 MET A CE 1 +ATOM 744 N ? 10.658 15.239 33.128 1.00 9.48 ? 94 VAL A N 1 +ATOM 745 C ? 10.266 15.334 31.726 1.00 9.55 ? 94 VAL A CA 1 +ATOM 746 C ? 9.516 16.639 31.528 1.00 10.10 ? 94 VAL A C 1 +ATOM 747 O ? 8.683 17.024 32.364 1.00 9.47 ? 94 VAL A O 1 +ATOM 748 C ? 9.371 14.164 31.315 1.00 11.05 ? 94 VAL A CB 1 +ATOM 749 C ? 8.878 14.354 29.878 1.00 12.88 ? 94 VAL A CG1 1 +ATOM 750 C ? 10.147 12.866 31.420 1.00 14.00 ? 94 VAL A CG2 1 +ATOM 751 N ? 9.802 17.312 30.413 1.00 9.49 ? 95 CYS A N 1 +ATOM 752 C ? 9.169 18.582 30.094 1.00 8.82 ? 95 CYS A CA 1 +ATOM 753 C ? 8.431 18.559 28.758 1.00 11.70 ? 95 CYS A C 1 +ATOM 754 O ? 9.014 18.215 27.723 1.00 12.29 ? 95 CYS A O 1 +ATOM 755 C ? 10.229 19.679 30.059 1.00 8.79 ? 95 CYS A CB 1 +ATOM 756 S ? 9.620 21.322 29.690 1.00 10.97 ? 95 CYS A SG 1 +ATOM 757 N ? 7.149 18.902 28.791 1.00 10.87 ? 96 GLU A N 1 +ATOM 758 C ? 6.342 18.962 27.587 1.00 14.78 ? 96 GLU A CA 1 +ATOM 759 C ? 6.267 20.439 27.182 1.00 13.83 ? 96 GLU A C 1 +ATOM 760 O ? 6.044 21.311 28.030 1.00 12.79 ? 96 GLU A O 1 +ATOM 761 C ? 4.957 18.397 27.885 1.00 20.21 ? 96 GLU A CB 1 +ATOM 762 C ? 3.981 18.432 26.726 1.00 32.46 ? 96 GLU A CG 1 +ATOM 763 C ? 2.646 17.765 27.065 1.00 38.97 ? 96 GLU A CD 1 +ATOM 764 O ? 2.053 18.108 28.128 1.00 42.61 ? 96 GLU A OE1 1 +ATOM 765 O ? 2.201 16.892 26.271 1.00 42.17 ? 96 GLU A OE2 1 +ATOM 766 N ? 6.513 20.725 25.903 1.00 13.39 ? 97 GLN A N 1 +ATOM 767 C ? 6.489 22.100 25.402 1.00 13.55 ? 97 GLN A CA 1 +ATOM 768 C ? 5.357 22.334 24.400 1.00 15.88 ? 97 GLN A C 1 +ATOM 769 O ? 5.013 21.455 23.591 1.00 16.25 ? 97 GLN A O 1 +ATOM 770 C ? 7.823 22.465 24.747 1.00 12.20 ? 97 GLN A CB 1 +ATOM 771 C ? 9.033 22.324 25.650 1.00 12.55 ? 97 GLN A CG 1 +ATOM 772 C ? 10.321 22.613 24.927 1.00 14.20 ? 97 GLN A CD 1 +ATOM 773 O ? 10.478 22.288 23.749 1.00 12.94 ? 97 GLN A OE1 1 +ATOM 774 N ? 11.260 23.235 25.627 1.00 14.75 ? 97 GLN A NE2 1 +ATOM 775 N ? 4.801 23.541 24.450 1.00 17.30 ? 98 LYS A N 1 +ATOM 776 C ? 3.696 23.952 23.582 1.00 19.78 ? 98 LYS A CA 1 +ATOM 777 C ? 3.990 25.340 23.019 1.00 18.56 ? 98 LYS A C 1 +ATOM 778 O ? 4.162 26.293 23.771 1.00 17.70 ? 98 LYS A O 1 +ATOM 779 C ? 2.389 23.953 24.389 1.00 23.30 ? 98 LYS A CB 1 +ATOM 780 C ? 1.294 24.857 23.867 1.00 30.94 ? 98 LYS A CG 1 +ATOM 781 C ? 0.210 25.047 24.934 1.00 37.10 ? 98 LYS A CD 1 +ATOM 782 C ? -0.849 26.072 24.520 1.00 39.73 ? 98 LYS A CE 1 +ATOM 783 N ? -0.326 27.476 24.541 1.00 42.46 ? 98 LYS A NZ 1 +ATOM 784 N ? 4.073 25.445 21.696 1.00 19.35 ? 99 LEU A N 1 +ATOM 785 C ? 4.357 26.721 21.041 1.00 21.32 ? 99 LEU A CA 1 +ATOM 786 C ? 3.307 27.770 21.351 1.00 22.86 ? 99 LEU A C 1 +ATOM 787 O ? 2.108 27.496 21.261 1.00 23.41 ? 99 LEU A O 1 +ATOM 788 C ? 4.466 26.542 19.526 1.00 22.09 ? 99 LEU A CB 1 +ATOM 789 C ? 5.692 25.792 18.997 1.00 22.72 ? 99 LEU A CG 1 +ATOM 790 C ? 5.585 25.639 17.490 1.00 23.04 ? 99 LEU A CD1 1 +ATOM 791 C ? 6.951 26.548 19.372 1.00 23.61 ? 99 LEU A CD2 1 +ATOM 792 N ? 3.767 28.962 21.722 1.00 24.11 ? 100 LEU A N 1 +ATOM 793 C ? 2.879 30.070 22.051 1.00 27.59 ? 100 LEU A CA 1 +ATOM 794 C ? 2.130 30.545 20.815 1.00 30.94 ? 100 LEU A C 1 +ATOM 795 O ? 0.951 30.908 20.877 1.00 31.34 ? 100 LEU A O 1 +ATOM 796 C ? 3.680 31.227 22.640 1.00 25.50 ? 100 LEU A CB 1 +ATOM 797 C ? 4.254 30.947 24.020 1.00 24.80 ? 100 LEU A CG 1 +ATOM 798 C ? 4.960 32.171 24.542 1.00 26.59 ? 100 LEU A CD1 1 +ATOM 799 C ? 3.141 30.554 24.935 1.00 24.80 ? 100 LEU A CD2 1 +ATOM 800 N ? 2.835 30.531 19.689 1.00 34.60 ? 101 LYS A N 1 +ATOM 801 C ? 2.282 30.961 18.413 1.00 37.81 ? 101 LYS A CA 1 +ATOM 802 C ? 2.847 30.088 17.292 1.00 37.39 ? 101 LYS A C 1 +ATOM 803 O ? 4.019 29.687 17.319 1.00 37.22 ? 101 LYS A O 1 +ATOM 804 C ? 2.653 32.429 18.147 1.00 40.57 ? 101 LYS A CB 1 +ATOM 805 C ? 2.182 33.426 19.212 1.00 45.13 ? 101 LYS A CG 1 +ATOM 806 C ? 2.955 34.741 19.125 1.00 48.57 ? 101 LYS A CD 1 +ATOM 807 C ? 4.479 34.527 19.248 1.00 51.31 ? 101 LYS A CE 1 +ATOM 808 N ? 4.917 33.952 20.559 1.00 51.14 ? 101 LYS A NZ 1 +ATOM 809 N ? 1.997 29.786 16.318 1.00 37.21 ? 102 GLY A N 1 +ATOM 810 C ? 2.423 28.993 15.184 1.00 36.82 ? 102 GLY A CA 1 +ATOM 811 C ? 2.333 27.494 15.344 1.00 36.36 ? 102 GLY A C 1 +ATOM 812 O ? 1.690 26.977 16.265 1.00 35.74 ? 102 GLY A O 1 +ATOM 813 N ? 2.954 26.803 14.395 1.00 35.74 ? 103 GLU A N 1 +ATOM 814 C ? 2.988 25.348 14.377 1.00 35.50 ? 103 GLU A CA 1 +ATOM 815 C ? 4.418 24.880 14.140 1.00 31.92 ? 103 GLU A C 1 +ATOM 816 O ? 5.281 25.654 13.723 1.00 31.61 ? 103 GLU A O 1 +ATOM 817 C ? 2.077 24.784 13.274 1.00 39.37 ? 103 GLU A CB 1 +ATOM 818 C ? 0.652 24.422 13.712 1.00 45.52 ? 103 GLU A CG 1 +ATOM 819 C ? -0.383 25.503 13.395 1.00 50.23 ? 103 GLU A CD 1 +ATOM 820 O ? -0.130 26.346 12.499 1.00 53.12 ? 103 GLU A OE1 1 +ATOM 821 O ? -1.464 25.500 14.036 1.00 52.16 ? 103 GLU A OE2 1 +ATOM 822 N ? 4.653 23.604 14.414 1.00 28.97 ? 104 GLY A N 1 +ATOM 823 C ? 5.967 23.024 14.231 1.00 25.41 ? 104 GLY A CA 1 +ATOM 824 C ? 6.012 21.648 14.863 1.00 22.09 ? 104 GLY A C 1 +ATOM 825 O ? 4.987 21.160 15.347 1.00 21.89 ? 104 GLY A O 1 +ATOM 826 N ? 7.176 20.976 14.832 1.00 19.50 ? 105 PRO A N 1 +ATOM 827 C ? 7.338 19.640 15.418 1.00 17.92 ? 105 PRO A CA 1 +ATOM 828 C ? 7.020 19.664 16.914 1.00 15.61 ? 105 PRO A C 1 +ATOM 829 O ? 7.170 20.696 17.567 1.00 14.42 ? 105 PRO A O 1 +ATOM 830 C ? 8.828 19.348 15.202 1.00 18.86 ? 105 PRO A CB 1 +ATOM 831 C ? 9.188 20.164 14.005 1.00 18.76 ? 105 PRO A CG 1 +ATOM 832 C ? 8.423 21.440 14.199 1.00 18.40 ? 105 PRO A CD 1 +ATOM 833 N ? 6.552 18.541 17.444 1.00 16.02 ? 106 LYS A N 1 +ATOM 834 C ? 6.255 18.453 18.868 1.00 16.93 ? 106 LYS A CA 1 +ATOM 835 C ? 7.609 18.305 19.554 1.00 15.49 ? 106 LYS A C 1 +ATOM 836 O ? 8.397 17.437 19.183 1.00 14.76 ? 106 LYS A O 1 +ATOM 837 C ? 5.387 17.229 19.174 1.00 20.98 ? 106 LYS A CB 1 +ATOM 838 C ? 5.015 17.097 20.662 1.00 27.98 ? 106 LYS A CG 1 +ATOM 839 C ? 4.463 18.433 21.229 1.00 33.23 ? 106 LYS A CD 1 +ATOM 840 C ? 4.250 18.417 22.764 1.00 35.21 ? 106 LYS A CE 1 +ATOM 841 N ? 5.519 18.251 23.566 1.00 33.75 ? 106 LYS A NZ 1 +ATOM 842 N ? 7.907 19.167 20.515 1.00 13.91 ? 107 THR A N 1 +ATOM 843 C ? 9.203 19.086 21.190 1.00 12.14 ? 107 THR A CA 1 +ATOM 844 C ? 9.083 18.819 22.681 1.00 11.66 ? 107 THR A C 1 +ATOM 845 O ? 8.061 19.120 23.295 1.00 10.59 ? 107 THR A O 1 +ATOM 846 C ? 10.012 20.382 21.016 1.00 12.37 ? 107 THR A CB 1 +ATOM 847 O ? 9.263 21.480 21.547 1.00 12.36 ? 107 THR A OG1 1 +ATOM 848 C ? 10.327 20.643 19.544 1.00 12.62 ? 107 THR A CG2 1 +ATOM 849 N ? 10.140 18.249 23.250 1.00 10.16 ? 108 SER A N 1 +ATOM 850 C ? 10.192 17.975 24.681 1.00 9.98 ? 108 SER A CA 1 +ATOM 851 C ? 11.649 17.774 25.081 1.00 9.90 ? 108 SER A C 1 +ATOM 852 O ? 12.549 17.774 24.227 1.00 8.48 ? 108 SER A O 1 +ATOM 853 C ? 9.370 16.729 25.024 1.00 9.84 ? 108 SER A CB 1 +ATOM 854 O ? 9.844 15.601 24.313 1.00 13.87 ? 108 SER A OG 1 +ATOM 855 N ? 11.890 17.708 26.386 1.00 7.96 ? 109 TRP A N 1 +ATOM 856 C ? 13.233 17.446 26.894 1.00 7.85 ? 109 TRP A CA 1 +ATOM 857 C ? 13.109 16.693 28.209 1.00 7.56 ? 109 TRP A C 1 +ATOM 858 O ? 12.053 16.728 28.837 1.00 8.14 ? 109 TRP A O 1 +ATOM 859 C ? 14.094 18.722 27.051 1.00 8.25 ? 109 TRP A CB 1 +ATOM 860 C ? 13.627 19.829 28.007 1.00 8.07 ? 109 TRP A CG 1 +ATOM 861 C ? 13.120 21.046 27.648 1.00 9.28 ? 109 TRP A CD1 1 +ATOM 862 C ? 13.745 19.865 29.450 1.00 9.31 ? 109 TRP A CD2 1 +ATOM 863 N ? 12.929 21.836 28.760 1.00 9.69 ? 109 TRP A NE1 1 +ATOM 864 C ? 13.306 21.136 29.878 1.00 9.04 ? 109 TRP A CE2 1 +ATOM 865 C ? 14.186 18.939 30.416 1.00 9.92 ? 109 TRP A CE3 1 +ATOM 866 C ? 13.286 21.515 31.228 1.00 9.72 ? 109 TRP A CZ2 1 +ATOM 867 C ? 14.163 19.316 31.758 1.00 10.25 ? 109 TRP A CZ3 1 +ATOM 868 C ? 13.717 20.593 32.149 1.00 10.11 ? 109 TRP A CH2 1 +ATOM 869 N ? 14.136 15.924 28.549 1.00 7.39 ? 110 THR A N 1 +ATOM 870 C ? 14.168 15.176 29.808 1.00 6.23 ? 110 THR A CA 1 +ATOM 871 C ? 15.577 15.334 30.395 1.00 7.40 ? 110 THR A C 1 +ATOM 872 O ? 16.558 15.563 29.652 1.00 6.43 ? 110 THR A O 1 +ATOM 873 C ? 13.887 13.633 29.626 1.00 7.17 ? 110 THR A CB 1 +ATOM 874 O ? 15.000 13.002 28.973 1.00 7.49 ? 110 THR A OG1 1 +ATOM 875 C ? 12.616 13.377 28.803 1.00 6.64 ? 110 THR A CG2 1 +ATOM 876 N ? 15.669 15.293 31.727 1.00 6.72 ? 111 ARG A N 1 +ATOM 877 C ? 16.966 15.356 32.425 1.00 6.27 ? 111 ARG A CA 1 +ATOM 878 C ? 16.924 14.287 33.483 1.00 7.89 ? 111 ARG A C 1 +ATOM 879 O ? 15.928 14.156 34.193 1.00 8.35 ? 111 ARG A O 1 +ATOM 880 C ? 17.240 16.722 33.068 1.00 6.20 ? 111 ARG A CB 1 +ATOM 881 C ? 17.703 17.765 32.060 1.00 7.38 ? 111 ARG A CG 1 +ATOM 882 C ? 18.100 19.072 32.727 1.00 8.70 ? 111 ARG A CD 1 +ATOM 883 N ? 18.783 19.965 31.784 1.00 9.83 ? 111 ARG A NE 1 +ATOM 884 C ? 18.158 20.804 30.963 1.00 10.23 ? 111 ARG A CZ 1 +ATOM 885 N ? 16.840 20.869 30.966 1.00 10.89 ? 111 ARG A NH1 1 +ATOM 886 N ? 18.847 21.590 30.144 1.00 11.56 ? 111 ARG A NH2 1 +ATOM 887 N ? 17.957 13.464 33.534 1.00 7.64 ? 112 GLU A N 1 +ATOM 888 C ? 17.977 12.402 34.527 1.00 10.31 ? 112 GLU A CA 1 +ATOM 889 C ? 19.356 12.142 35.113 1.00 9.93 ? 112 GLU A C 1 +ATOM 890 O ? 20.367 12.273 34.425 1.00 7.92 ? 112 GLU A O 1 +ATOM 891 C ? 17.401 11.118 33.940 1.00 14.05 ? 112 GLU A CB 1 +ATOM 892 C ? 18.213 10.489 32.836 1.00 20.37 ? 112 GLU A CG 1 +ATOM 893 C ? 17.484 9.325 32.177 1.00 25.09 ? 112 GLU A CD 1 +ATOM 894 O ? 17.223 8.308 32.883 1.00 22.36 ? 112 GLU A OE1 1 +ATOM 895 O ? 17.175 9.443 30.955 1.00 25.10 ? 112 GLU A OE2 1 +ATOM 896 N ? 19.387 11.816 36.401 1.00 8.96 ? 113 LEU A N 1 +ATOM 897 C ? 20.634 11.503 37.091 1.00 12.04 ? 113 LEU A CA 1 +ATOM 898 C ? 20.789 9.991 37.081 1.00 12.06 ? 113 LEU A C 1 +ATOM 899 O ? 19.906 9.270 37.559 1.00 12.08 ? 113 LEU A O 1 +ATOM 900 C ? 20.575 11.983 38.532 1.00 14.38 ? 113 LEU A CB 1 +ATOM 901 C ? 20.768 13.465 38.799 1.00 17.46 ? 113 LEU A CG 1 +ATOM 902 C ? 20.709 13.656 40.298 1.00 19.61 ? 113 LEU A CD1 1 +ATOM 903 C ? 22.128 13.945 38.266 1.00 18.46 ? 113 LEU A CD2 1 +ATOM 904 N ? 21.895 9.502 36.535 1.00 11.06 ? 114 THR A N 1 +ATOM 905 C ? 22.110 8.062 36.452 1.00 11.74 ? 114 THR A CA 1 +ATOM 906 C ? 22.816 7.522 37.686 1.00 11.41 ? 114 THR A C 1 +ATOM 907 O ? 23.327 8.282 38.501 1.00 11.47 ? 114 THR A O 1 +ATOM 908 C ? 22.894 7.700 35.188 1.00 12.89 ? 114 THR A CB 1 +ATOM 909 O ? 24.109 8.451 35.164 1.00 15.50 ? 114 THR A OG1 1 +ATOM 910 C ? 22.075 8.037 33.951 1.00 14.75 ? 114 THR A CG2 1 +ATOM 911 N ? 22.834 6.202 37.808 1.00 13.23 ? 115 ASN A N 1 +ATOM 912 C ? 23.441 5.538 38.951 1.00 16.19 ? 115 ASN A CA 1 +ATOM 913 C ? 24.930 5.761 39.139 1.00 14.24 ? 115 ASN A C 1 +ATOM 914 O ? 25.432 5.626 40.256 1.00 14.74 ? 115 ASN A O 1 +ATOM 915 C ? 23.123 4.047 38.918 1.00 21.89 ? 115 ASN A CB 1 +ATOM 916 C ? 21.703 3.754 39.357 1.00 29.77 ? 115 ASN A CG 1 +ATOM 917 O ? 20.955 3.046 38.669 1.00 34.83 ? 115 ASN A OD1 1 +ATOM 918 N ? 21.313 4.310 40.516 1.00 32.90 ? 115 ASN A ND2 1 +ATOM 919 N ? 25.626 6.095 38.055 1.00 12.05 ? 116 ASP A N 1 +ATOM 920 C ? 27.061 6.364 38.094 1.00 11.99 ? 116 ASP A CA 1 +ATOM 921 C ? 27.424 7.821 38.397 1.00 11.45 ? 116 ASP A C 1 +ATOM 922 O ? 28.592 8.184 38.393 1.00 12.23 ? 116 ASP A O 1 +ATOM 923 C ? 27.764 5.875 36.806 1.00 13.89 ? 116 ASP A CB 1 +ATOM 924 C ? 27.177 6.474 35.512 1.00 16.58 ? 116 ASP A CG 1 +ATOM 925 O ? 26.263 7.303 35.569 1.00 19.66 ? 116 ASP A OD1 1 +ATOM 926 O ? 27.651 6.113 34.422 1.00 20.14 ? 116 ASP A OD2 1 +ATOM 927 N ? 26.420 8.647 38.675 1.00 10.58 ? 117 GLY A N 1 +ATOM 928 C ? 26.669 10.042 38.997 1.00 9.83 ? 117 GLY A CA 1 +ATOM 929 C ? 26.652 11.019 37.831 1.00 9.97 ? 117 GLY A C 1 +ATOM 930 O ? 26.945 12.192 38.019 1.00 10.45 ? 117 GLY A O 1 +ATOM 931 N ? 26.289 10.550 36.638 1.00 9.43 ? 118 GLU A N 1 +ATOM 932 C ? 26.242 11.413 35.458 1.00 7.79 ? 118 GLU A CA 1 +ATOM 933 C ? 24.834 11.955 35.213 1.00 7.60 ? 118 GLU A C 1 +ATOM 934 O ? 23.872 11.565 35.885 1.00 8.05 ? 118 GLU A O 1 +ATOM 935 C ? 26.776 10.653 34.241 1.00 8.86 ? 118 GLU A CB 1 +ATOM 936 C ? 28.227 10.234 34.427 1.00 9.64 ? 118 GLU A CG 1 +ATOM 937 C ? 28.770 9.370 33.310 1.00 13.39 ? 118 GLU A CD 1 +ATOM 938 O ? 28.036 9.043 32.355 1.00 11.90 ? 118 GLU A OE1 1 +ATOM 939 O ? 29.956 8.998 33.405 1.00 16.59 ? 118 GLU A OE2 1 +ATOM 940 N ? 24.732 12.884 34.269 1.00 7.57 ? 119 LEU A N 1 +ATOM 941 C ? 23.467 13.513 33.917 1.00 6.94 ? 119 LEU A CA 1 +ATOM 942 C ? 23.189 13.277 32.431 1.00 8.29 ? 119 LEU A C 1 +ATOM 943 O ? 24.070 13.506 31.593 1.00 8.23 ? 119 LEU A O 1 +ATOM 944 C ? 23.556 15.023 34.184 1.00 7.83 ? 119 LEU A CB 1 +ATOM 945 C ? 22.417 15.972 33.810 1.00 9.54 ? 119 LEU A CG 1 +ATOM 946 C ? 21.213 15.661 34.618 1.00 11.05 ? 119 LEU A CD1 1 +ATOM 947 C ? 22.822 17.421 34.066 1.00 12.54 ? 119 LEU A CD2 1 +ATOM 948 N ? 22.010 12.743 32.119 1.00 6.17 ? 120 ILE A N 1 +ATOM 949 C ? 21.638 12.529 30.730 1.00 6.22 ? 120 ILE A CA 1 +ATOM 950 C ? 20.527 13.511 30.354 1.00 7.47 ? 120 ILE A C 1 +ATOM 951 O ? 19.493 13.580 31.036 1.00 6.54 ? 120 ILE A O 1 +ATOM 952 C ? 21.103 11.118 30.485 1.00 7.19 ? 120 ILE A CB 1 +ATOM 953 C ? 22.171 10.070 30.801 1.00 8.26 ? 120 ILE A CG1 1 +ATOM 954 C ? 20.556 11.003 29.047 1.00 6.54 ? 120 ILE A CG2 1 +ATOM 955 C ? 21.668 8.658 30.600 1.00 9.35 ? 120 ILE A CD1 1 +ATOM 956 N ? 20.771 14.301 29.306 1.00 6.41 ? 121 LEU A N 1 +ATOM 957 C ? 19.783 15.236 28.779 1.00 6.25 ? 121 LEU A CA 1 +ATOM 958 C ? 19.299 14.693 27.426 1.00 7.41 ? 121 LEU A C 1 +ATOM 959 O ? 20.115 14.242 26.619 1.00 6.01 ? 121 LEU A O 1 +ATOM 960 C ? 20.400 16.624 28.526 1.00 7.37 ? 121 LEU A CB 1 +ATOM 961 C ? 19.607 17.580 27.597 1.00 7.96 ? 121 LEU A CG 1 +ATOM 962 C ? 18.340 18.117 28.290 1.00 7.91 ? 121 LEU A CD1 1 +ATOM 963 C ? 20.501 18.739 27.151 1.00 7.96 ? 121 LEU A CD2 1 +ATOM 964 N ? 17.988 14.607 27.222 1.00 6.71 ? 122 THR A N 1 +ATOM 965 C ? 17.514 14.205 25.898 1.00 7.80 ? 122 THR A CA 1 +ATOM 966 C ? 16.633 15.334 25.402 1.00 8.58 ? 122 THR A C 1 +ATOM 967 O ? 15.988 16.034 26.194 1.00 7.21 ? 122 THR A O 1 +ATOM 968 C ? 16.754 12.843 25.832 1.00 7.51 ? 122 THR A CB 1 +ATOM 969 O ? 15.422 12.992 26.313 1.00 9.27 ? 122 THR A OG1 1 +ATOM 970 C ? 17.484 11.759 26.622 1.00 7.86 ? 122 THR A CG2 1 +ATOM 971 N ? 16.732 15.613 24.110 1.00 7.87 ? 123 MET A N 1 +ATOM 972 C ? 15.904 16.643 23.494 1.00 9.22 ? 123 MET A CA 1 +ATOM 973 C ? 15.194 15.950 22.337 1.00 8.66 ? 123 MET A C 1 +ATOM 974 O ? 15.828 15.189 21.601 1.00 8.09 ? 123 MET A O 1 +ATOM 975 C ? 16.760 17.818 23.019 1.00 9.37 ? 123 MET A CB 1 +ATOM 976 C ? 17.359 18.612 24.171 1.00 11.81 ? 123 MET A CG 1 +ATOM 977 S ? 18.325 20.048 23.658 1.00 16.59 ? 123 MET A SD 1 +ATOM 978 C ? 19.871 19.278 23.173 1.00 14.10 ? 123 MET A CE 1 +ATOM 979 N ? 13.895 16.195 22.186 1.00 7.20 ? 124 THR A N 1 +ATOM 980 C ? 13.133 15.534 21.134 1.00 9.54 ? 124 THR A CA 1 +ATOM 981 C ? 12.407 16.513 20.222 1.00 10.12 ? 124 THR A C 1 +ATOM 982 O ? 11.941 17.563 20.665 1.00 9.54 ? 124 THR A O 1 +ATOM 983 C ? 12.073 14.552 21.756 1.00 10.74 ? 124 THR A CB 1 +ATOM 984 O ? 12.740 13.544 22.535 1.00 11.99 ? 124 THR A OG1 1 +ATOM 985 C ? 11.247 13.865 20.679 1.00 11.66 ? 124 THR A CG2 1 +ATOM 986 N ? 12.346 16.167 18.935 1.00 11.06 ? 125 ALA A N 1 +ATOM 987 C ? 11.634 16.962 17.923 1.00 11.63 ? 125 ALA A CA 1 +ATOM 988 C ? 10.981 15.878 17.078 1.00 13.46 ? 125 ALA A C 1 +ATOM 989 O ? 11.669 15.144 16.352 1.00 13.11 ? 125 ALA A O 1 +ATOM 990 C ? 12.603 17.786 17.091 1.00 13.16 ? 125 ALA A CB 1 +ATOM 991 N ? 9.664 15.754 17.216 1.00 14.63 ? 126 ASP A N 1 +ATOM 992 C ? 8.901 14.721 16.536 1.00 17.86 ? 126 ASP A CA 1 +ATOM 993 C ? 9.512 13.364 16.905 1.00 18.66 ? 126 ASP A C 1 +ATOM 994 O ? 9.519 13.006 18.080 1.00 19.38 ? 126 ASP A O 1 +ATOM 995 C ? 8.835 14.982 15.023 1.00 18.40 ? 126 ASP A CB 1 +ATOM 996 C ? 7.786 16.032 14.660 1.00 22.34 ? 126 ASP A CG 1 +ATOM 997 O ? 6.800 16.198 15.422 1.00 23.23 ? 126 ASP A OD1 1 +ATOM 998 O ? 7.940 16.702 13.621 1.00 24.32 ? 126 ASP A OD2 1 +ATOM 999 N ? 10.064 12.629 15.945 1.00 20.19 ? 127 ASP A N 1 +ATOM 1000 C ? 10.656 11.333 16.271 1.00 21.56 ? 127 ASP A CA 1 +ATOM 1001 C ? 12.175 11.279 16.416 1.00 18.85 ? 127 ASP A C 1 +ATOM 1002 O ? 12.732 10.219 16.657 1.00 20.67 ? 127 ASP A O 1 +ATOM 1003 C ? 10.178 10.263 15.303 1.00 26.47 ? 127 ASP A CB 1 +ATOM 1004 C ? 9.043 9.450 15.880 1.00 33.21 ? 127 ASP A CG 1 +ATOM 1005 O ? 7.892 9.959 15.934 1.00 36.08 ? 127 ASP A OD1 1 +ATOM 1006 O ? 9.318 8.308 16.318 1.00 38.35 ? 127 ASP A OD2 1 +ATOM 1007 N ? 12.836 12.418 16.281 1.00 15.22 ? 128 VAL A N 1 +ATOM 1008 C ? 14.286 12.486 16.407 1.00 12.83 ? 128 VAL A CA 1 +ATOM 1009 C ? 14.681 12.843 17.835 1.00 11.58 ? 128 VAL A C 1 +ATOM 1010 O ? 14.176 13.811 18.408 1.00 9.74 ? 128 VAL A O 1 +ATOM 1011 C ? 14.864 13.503 15.423 1.00 12.79 ? 128 VAL A CB 1 +ATOM 1012 C ? 16.338 13.757 15.706 1.00 12.93 ? 128 VAL A CG1 1 +ATOM 1013 C ? 14.677 12.968 14.005 1.00 14.30 ? 128 VAL A CG2 1 +ATOM 1014 N ? 15.586 12.051 18.397 1.00 9.29 ? 129 VAL A N 1 +ATOM 1015 C ? 16.054 12.257 19.761 1.00 7.95 ? 129 VAL A CA 1 +ATOM 1016 C ? 17.558 12.546 19.842 1.00 7.49 ? 129 VAL A C 1 +ATOM 1017 O ? 18.374 11.816 19.276 1.00 8.73 ? 129 VAL A O 1 +ATOM 1018 C ? 15.764 11.007 20.617 1.00 9.43 ? 129 VAL A CB 1 +ATOM 1019 C ? 16.153 11.253 22.076 1.00 9.09 ? 129 VAL A CG1 1 +ATOM 1020 C ? 14.293 10.610 20.495 1.00 9.45 ? 129 VAL A CG2 1 +ATOM 1021 N ? 17.912 13.630 20.534 1.00 7.54 ? 130 CYS A N 1 +ATOM 1022 C ? 19.305 14.010 20.756 1.00 6.47 ? 130 CYS A CA 1 +ATOM 1023 C ? 19.670 13.627 22.200 1.00 6.61 ? 130 CYS A C 1 +ATOM 1024 O ? 18.955 13.992 23.135 1.00 7.53 ? 130 CYS A O 1 +ATOM 1025 C ? 19.485 15.517 20.544 1.00 6.05 ? 130 CYS A CB 1 +ATOM 1026 S ? 21.063 16.183 21.077 1.00 8.82 ? 130 CYS A SG 1 +ATOM 1027 N ? 20.786 12.925 22.372 1.00 6.58 ? 131 THR A N 1 +ATOM 1028 C ? 21.241 12.462 23.693 1.00 5.93 ? 131 THR A CA 1 +ATOM 1029 C ? 22.569 13.102 24.054 1.00 6.18 ? 131 THR A C 1 +ATOM 1030 O ? 23.528 13.003 23.294 1.00 5.77 ? 131 THR A O 1 +ATOM 1031 C ? 21.419 10.914 23.699 1.00 6.63 ? 131 THR A CB 1 +ATOM 1032 O ? 20.199 10.299 23.289 1.00 7.60 ? 131 THR A OG1 1 +ATOM 1033 C ? 21.763 10.399 25.091 1.00 7.76 ? 131 THR A CG2 1 +ATOM 1034 N ? 22.624 13.780 25.202 1.00 6.29 ? 132 ARG A N 1 +ATOM 1035 C ? 23.853 14.429 25.660 1.00 7.67 ? 132 ARG A CA 1 +ATOM 1036 C ? 24.108 13.960 27.093 1.00 7.19 ? 132 ARG A C 1 +ATOM 1037 O ? 23.184 13.895 27.902 1.00 8.65 ? 132 ARG A O 1 +ATOM 1038 C ? 23.719 15.957 25.621 1.00 9.67 ? 132 ARG A CB 1 +ATOM 1039 C ? 22.945 16.470 24.429 1.00 15.02 ? 132 ARG A CG 1 +ATOM 1040 C ? 23.781 17.260 23.476 1.00 16.80 ? 132 ARG A CD 1 +ATOM 1041 N ? 24.140 18.580 23.984 1.00 12.48 ? 132 ARG A NE 1 +ATOM 1042 C ? 25.030 19.377 23.395 1.00 12.93 ? 132 ARG A CZ 1 +ATOM 1043 N ? 25.641 19.005 22.279 1.00 13.84 ? 132 ARG A NH1 1 +ATOM 1044 N ? 25.398 20.506 23.973 1.00 11.57 ? 132 ARG A NH2 1 +ATOM 1045 N ? 25.359 13.633 27.397 1.00 5.99 ? 133 VAL A N 1 +ATOM 1046 C ? 25.739 13.124 28.719 1.00 5.92 ? 133 VAL A CA 1 +ATOM 1047 C ? 26.773 14.055 29.345 1.00 5.85 ? 133 VAL A C 1 +ATOM 1048 O ? 27.713 14.492 28.681 1.00 5.50 ? 133 VAL A O 1 +ATOM 1049 C ? 26.333 11.698 28.608 1.00 6.37 ? 133 VAL A CB 1 +ATOM 1050 C ? 26.609 11.120 29.988 1.00 7.95 ? 133 VAL A CG1 1 +ATOM 1051 C ? 25.385 10.782 27.832 1.00 6.46 ? 133 VAL A CG2 1 +ATOM 1052 N ? 26.619 14.337 30.635 1.00 5.35 ? 134 TYR A N 1 +ATOM 1053 C ? 27.538 15.228 31.322 1.00 4.57 ? 134 TYR A CA 1 +ATOM 1054 C ? 28.014 14.611 32.617 1.00 5.30 ? 134 TYR A C 1 +ATOM 1055 O ? 27.371 13.712 33.165 1.00 3.92 ? 134 TYR A O 1 +ATOM 1056 C ? 26.846 16.550 31.686 1.00 6.84 ? 134 TYR A CB 1 +ATOM 1057 C ? 26.118 17.251 30.574 1.00 8.89 ? 134 TYR A CG 1 +ATOM 1058 C ? 24.901 16.762 30.122 1.00 10.29 ? 134 TYR A CD1 1 +ATOM 1059 C ? 26.628 18.406 29.992 1.00 10.49 ? 134 TYR A CD2 1 +ATOM 1060 C ? 24.212 17.386 29.133 1.00 13.03 ? 134 TYR A CE1 1 +ATOM 1061 C ? 25.930 19.051 28.982 1.00 12.15 ? 134 TYR A CE2 1 +ATOM 1062 C ? 24.723 18.517 28.567 1.00 12.80 ? 134 TYR A CZ 1 +ATOM 1063 O ? 23.991 19.082 27.567 1.00 18.07 ? 134 TYR A OH 1 +ATOM 1064 N ? 29.113 15.158 33.119 1.00 6.63 ? 135 VAL A N 1 +ATOM 1065 C ? 29.697 14.762 34.394 1.00 8.42 ? 135 VAL A CA 1 +ATOM 1066 C ? 30.100 16.086 35.064 1.00 9.05 ? 135 VAL A C 1 +ATOM 1067 O ? 30.340 17.086 34.385 1.00 9.02 ? 135 VAL A O 1 +ATOM 1068 C ? 30.925 13.815 34.204 1.00 8.05 ? 135 VAL A CB 1 +ATOM 1069 C ? 32.109 14.556 33.596 1.00 9.27 ? 135 VAL A CG1 1 +ATOM 1070 C ? 31.304 13.151 35.533 1.00 10.37 ? 135 VAL A CG2 1 +ATOM 1071 N ? 30.117 16.133 36.390 1.00 9.57 ? 136 ARG A N 1 +ATOM 1072 C ? 30.498 17.375 37.040 1.00 10.86 ? 136 ARG A CA 1 +ATOM 1073 C ? 31.964 17.676 36.776 1.00 11.68 ? 136 ARG A C 1 +ATOM 1074 O ? 32.782 16.765 36.686 1.00 11.35 ? 136 ARG A O 1 +ATOM 1075 C ? 30.221 17.319 38.536 1.00 11.99 ? 136 ARG A CB 1 +ATOM 1076 C ? 28.746 17.454 38.885 1.00 13.89 ? 136 ARG A CG 1 +ATOM 1077 C ? 28.576 17.533 40.382 1.00 15.85 ? 136 ARG A CD 1 +ATOM 1078 N ? 27.185 17.407 40.754 1.00 17.08 ? 136 ARG A NE 1 +ATOM 1079 C ? 26.561 16.245 40.926 1.00 21.69 ? 136 ARG A CZ 1 +ATOM 1080 N ? 27.217 15.102 40.754 1.00 23.26 ? 136 ARG A NH1 1 +ATOM 1081 N ? 25.278 16.227 41.283 1.00 22.60 ? 136 ARG A NH2 1 +ATOM 1082 N ? 32.282 18.963 36.663 1.00 15.12 ? 137 GLU A N 1 +ATOM 1083 C ? 33.641 19.430 36.400 1.00 18.00 ? 137 GLU A CA 1 +ATOM 1084 C ? 34.615 19.038 37.493 1.00 18.96 ? 137 GLU A C 1 +ATOM 1085 O ? 34.221 19.175 38.659 1.00 17.37 ? 137 GLU A O 1 +ATOM 1086 C ? 33.661 20.943 36.293 1.00 19.89 ? 137 GLU A CB 1 +ATOM 1087 C ? 33.092 21.492 35.035 1.00 28.03 ? 137 GLU A CG 1 +ATOM 1088 C ? 33.469 22.953 34.865 1.00 33.22 ? 137 GLU A CD 1 +ATOM 1089 O ? 34.630 23.217 34.473 1.00 37.31 ? 137 GLU A OE1 1 +ATOM 1090 O ? 32.636 23.836 35.164 1.00 36.38 ? 137 GLU A OE2 1 +ATOM 1091 O ? 35.776 18.680 37.173 1.00 22.23 ? 137 GLU A OXT 1 +HETATM 1092 C ? 21.972 29.831 16.739 1.00 15.25 ? 200 REA B C1 1 +HETATM 1093 C ? 20.921 30.524 15.841 1.00 15.61 ? 200 REA B C2 1 +HETATM 1094 C ? 20.245 29.635 14.848 1.00 16.19 ? 200 REA B C3 1 +HETATM 1095 C ? 19.555 28.479 15.488 1.00 14.59 ? 200 REA B C4 1 +HETATM 1096 C ? 20.389 27.812 16.587 1.00 14.10 ? 200 REA B C5 1 +HETATM 1097 C ? 21.425 28.446 17.218 1.00 14.42 ? 200 REA B C6 1 +HETATM 1098 C ? 22.242 27.851 18.297 1.00 13.89 ? 200 REA B C7 1 +HETATM 1099 C ? 21.868 26.977 19.240 1.00 11.86 ? 200 REA B C8 1 +HETATM 1100 C ? 22.705 26.434 20.286 1.00 10.87 ? 200 REA B C9 1 +HETATM 1101 C ? 22.159 25.536 21.131 1.00 9.19 ? 200 REA B C10 1 +HETATM 1102 C ? 22.875 24.924 22.234 1.00 10.35 ? 200 REA B C11 1 +HETATM 1103 C ? 22.237 24.026 22.990 1.00 10.53 ? 200 REA B C12 1 +HETATM 1104 C ? 22.856 23.377 24.125 1.00 10.91 ? 200 REA B C13 1 +HETATM 1105 C ? 22.135 22.473 24.834 1.00 11.88 ? 200 REA B C14 1 +HETATM 1106 C ? 22.563 21.710 26.016 1.00 14.86 ? 200 REA B C15 1 +HETATM 1107 C ? 22.238 30.737 17.948 1.00 15.47 ? 200 REA B C16 1 +HETATM 1108 C ? 23.292 29.620 15.948 1.00 13.42 ? 200 REA B C17 1 +HETATM 1109 C ? 19.791 26.449 16.947 1.00 12.61 ? 200 REA B C18 1 +HETATM 1110 C ? 24.181 26.841 20.385 1.00 10.08 ? 200 REA B C19 1 +HETATM 1111 C ? 24.303 23.747 24.489 1.00 10.10 ? 200 REA B C20 1 +HETATM 1112 O ? 23.640 21.075 25.978 1.00 13.29 ? 200 REA B O1 1 +HETATM 1113 O ? 21.840 21.712 27.037 1.00 10.99 ? 200 REA B O2 1 +HETATM 1114 O ? 21.817 19.604 31.169 1.00 17.43 ? 300 HOH C O 1 +HETATM 1115 O ? 7.617 26.892 37.107 1.00 12.66 ? 301 HOH C O 1 +HETATM 1116 O ? 22.885 27.835 25.056 1.00 18.86 ? 302 HOH C O 1 +HETATM 1117 O ? 30.685 27.402 22.818 1.00 14.12 ? 303 HOH C O 1 +HETATM 1118 O ? 29.930 20.839 40.398 1.00 16.48 ? 304 HOH C O 1 +HETATM 1119 O ? 31.492 21.096 28.452 1.00 16.65 ? 305 HOH C O 1 +HETATM 1120 O ? 19.459 26.601 30.320 1.00 9.81 ? 306 HOH C O 1 +HETATM 1121 O ? 19.116 26.759 22.930 1.00 22.33 ? 307 HOH C O 1 +HETATM 1122 O ? 16.356 22.299 28.453 1.00 35.46 ? 308 HOH C O 1 +HETATM 1123 O ? 21.823 21.939 29.734 1.00 13.95 ? 309 HOH C O 1 +HETATM 1124 O ? 13.206 22.267 22.102 1.00 20.07 ? 310 HOH C O 1 +HETATM 1125 O ? 30.300 22.803 12.740 1.00 24.70 ? 311 HOH C O 1 +HETATM 1126 O ? 7.344 23.059 35.600 1.00 8.82 ? 312 HOH C O 1 +HETATM 1127 O ? 6.876 22.668 20.375 1.00 29.74 ? 313 HOH C O 1 +HETATM 1128 O ? 17.917 24.800 29.159 1.00 23.69 ? 314 HOH C O 1 +HETATM 1129 O ? 37.101 16.714 38.714 1.00 19.84 ? 315 HOH C O 1 +HETATM 1130 O ? 28.721 7.425 30.043 1.00 14.94 ? 316 HOH C O 1 +HETATM 1131 O ? 13.212 14.450 25.193 1.00 18.03 ? 317 HOH C O 1 +HETATM 1132 O ? 6.094 9.777 39.151 1.00 13.98 ? 318 HOH C O 1 +HETATM 1133 O ? 19.296 10.379 13.144 1.00 27.20 ? 319 HOH C O 1 +HETATM 1134 O ? 25.337 10.931 16.577 1.00 18.41 ? 320 HOH C O 1 +HETATM 1135 O ? 25.244 34.269 18.193 1.00 9.65 ? 321 HOH C O 1 +HETATM 1136 O ? 23.567 10.727 14.429 1.00 11.13 ? 322 HOH C O 1 +HETATM 1137 O ? 17.151 12.178 30.238 1.00 11.53 ? 323 HOH C O 1 +HETATM 1138 O ? 27.768 11.967 42.077 1.00 23.33 ? 324 HOH C O 1 +HETATM 1139 O ? 30.270 12.554 21.386 1.00 25.05 ? 325 HOH C O 1 +HETATM 1140 O ? 25.662 15.488 18.515 1.00 10.80 ? 326 HOH C O 1 +HETATM 1141 O ? 4.514 21.426 18.685 1.00 45.94 ? 327 HOH C O 1 +HETATM 1142 O ? 8.081 23.201 17.690 1.00 30.16 ? 328 HOH C O 1 +HETATM 1143 O ? 13.242 29.389 14.924 1.00 39.93 ? 329 HOH C O 1 +HETATM 1144 O ? 10.514 18.772 10.176 1.00 33.65 ? 330 HOH C O 1 +HETATM 1145 O ? 10.555 13.666 26.313 1.00 32.55 ? 331 HOH C O 1 +HETATM 1146 O ? 5.189 16.418 31.375 1.00 35.78 ? 332 HOH C O 1 +HETATM 1147 O ? 0.738 25.633 36.349 1.00 29.00 ? 333 HOH C O 1 +HETATM 1148 O ? 2.976 28.966 37.321 1.00 40.14 ? 334 HOH C O 1 +HETATM 1149 O ? 6.424 28.750 38.849 1.00 32.17 ? 335 HOH C O 1 +HETATM 1150 O ? 12.503 30.488 31.704 1.00 41.11 ? 336 HOH C O 1 +HETATM 1151 O ? 14.979 30.157 27.559 1.00 23.78 ? 337 HOH C O 1 +HETATM 1152 O ? 17.312 32.981 28.812 1.00 20.84 ? 338 HOH C O 1 +HETATM 1153 O ? 29.473 25.946 34.693 1.00 29.05 ? 339 HOH C O 1 +HETATM 1154 O ? 30.328 23.817 33.494 1.00 24.17 ? 340 HOH C O 1 +HETATM 1155 O ? 31.158 28.144 26.433 1.00 42.66 ? 341 HOH C O 1 +HETATM 1156 O ? 30.276 28.397 16.400 1.00 21.90 ? 342 HOH C O 1 +HETATM 1157 O ? 19.533 23.600 26.857 1.00 21.12 ? 343 HOH C O 1 +HETATM 1158 O ? 17.892 24.675 24.549 1.00 48.11 ? 344 HOH C O 1 +HETATM 1159 O ? 14.211 24.152 25.435 1.00 21.09 ? 345 HOH C O 1 +HETATM 1160 O ? 15.223 27.626 27.056 1.00 27.16 ? 346 HOH C O 1 +HETATM 1161 O ? 3.502 22.911 43.083 1.00 30.15 ? 347 HOH C O 1 +HETATM 1162 O ? 20.610 7.668 40.212 1.00 49.06 ? 348 HOH C O 1 +HETATM 1163 O ? 24.813 2.899 36.403 1.00 48.98 ? 349 HOH C O 1 +HETATM 1164 O ? 29.900 5.163 26.918 1.00 23.60 ? 350 HOH C O 1 +HETATM 1165 O ? 14.333 5.466 42.757 1.00 22.90 ? 351 HOH C O 1 +HETATM 1166 O ? 8.914 5.771 35.515 1.00 35.92 ? 352 HOH C O 1 +HETATM 1167 O ? 14.519 28.906 40.193 1.00 28.73 ? 353 HOH C O 1 +HETATM 1168 O ? 17.573 20.203 47.080 1.00 37.63 ? 354 HOH C O 1 +HETATM 1169 O ? 13.324 32.251 34.152 1.00 47.79 ? 355 HOH C O 1 +HETATM 1170 O ? 12.491 24.840 7.594 1.00 39.45 ? 356 HOH C O 1 +HETATM 1171 O ? 25.066 15.777 15.214 1.00 27.39 ? 357 HOH C O 1 +HETATM 1172 O ? 27.138 17.638 17.834 1.00 45.12 ? 358 HOH C O 1 +HETATM 1173 O ? 27.611 19.792 19.503 1.00 24.45 ? 359 HOH C O 1 +HETATM 1174 O ? 11.358 8.880 19.119 1.00 24.31 ? 360 HOH C O 1 +HETATM 1175 O ? 16.252 27.169 24.557 1.00 25.40 ? 361 HOH C O 1 +HETATM 1176 O ? 22.049 27.870 4.565 1.00 25.37 ? 362 HOH C O 1 +HETATM 1177 O ? 11.533 6.689 34.501 1.00 29.92 ? 363 HOH C O 1 +HETATM 1178 O ? 13.269 4.551 36.338 1.00 45.75 ? 364 HOH C O 1 +HETATM 1179 O ? 23.149 9.493 41.173 1.00 30.10 ? 365 HOH C O 1 +HETATM 1180 O ? 21.090 12.171 43.973 1.00 27.97 ? 366 HOH C O 1 +HETATM 1181 O ? 11.884 13.399 42.560 1.00 23.28 ? 367 HOH C O 1 +HETATM 1182 O ? 29.542 17.520 20.025 1.00 38.32 ? 368 HOH C O 1 +HETATM 1183 O ? 31.058 17.427 22.538 1.00 37.85 ? 369 HOH C O 1 +HETATM 1184 O ? 31.928 9.444 23.294 1.00 46.07 ? 370 HOH C O 1 +HETATM 1185 O ? 25.699 10.933 9.557 1.00 44.12 ? 371 HOH C O 1 +HETATM 1186 O ? 26.533 13.428 16.334 1.00 45.21 ? 372 HOH C O 1 +HETATM 1187 O ? 27.078 16.850 13.245 1.00 39.52 ? 373 HOH C O 1 +HETATM 1188 O ? 20.596 32.070 6.807 1.00 36.38 ? 374 HOH C O 1 +HETATM 1189 O ? 17.126 28.421 9.515 1.00 23.81 ? 375 HOH C O 1 +HETATM 1190 O ? 16.626 32.383 11.231 1.00 20.11 ? 376 HOH C O 1 +HETATM 1191 O ? 6.046 30.510 19.639 1.00 29.02 ? 377 HOH C O 1 +HETATM 1192 O ? 9.543 16.072 11.145 1.00 50.91 ? 378 HOH C O 1 +HETATM 1193 O ? 8.174 14.289 20.240 1.00 54.21 ? 379 HOH C O 1 +HETATM 1194 O ? 11.561 10.834 22.873 1.00 43.23 ? 380 HOH C O 1 +HETATM 1195 O ? 5.486 15.385 24.922 1.00 50.19 ? 381 HOH C O 1 +HETATM 1196 O ? 6.038 21.424 43.276 1.00 46.64 ? 382 HOH C O 1 +HETATM 1197 O ? 34.144 19.165 27.284 1.00 41.41 ? 383 HOH C O 1 +HETATM 1198 O ? 16.916 27.142 42.621 1.00 29.32 ? 384 HOH C O 1 +HETATM 1199 O ? 25.509 24.918 41.520 1.00 32.12 ? 385 HOH C O 1 +HETATM 1200 O ? 31.446 7.504 31.389 1.00 28.93 ? 386 HOH C O 1 +HETATM 1201 O ? 18.212 20.893 5.892 1.00 29.90 ? 387 HOH C O 1 +HETATM 1202 O ? 15.148 27.608 7.685 1.00 30.91 ? 388 HOH C O 1 +HETATM 1203 O ? 2.656 23.148 20.117 1.00 35.98 ? 389 HOH C O 1 +HETATM 1204 O ? 3.100 22.690 28.640 1.00 31.31 ? 390 HOH C O 1 +HETATM 1205 O ? 13.699 19.720 21.819 1.00 26.56 ? 391 HOH C O 1 +HETATM 1206 O ? 26.833 28.283 32.272 1.00 31.48 ? 392 HOH C O 1 +HETATM 1207 O ? 20.458 26.214 25.811 1.00 24.39 ? 393 HOH C O 1 +HETATM 1208 O ? 32.304 27.731 18.152 1.00 41.66 ? 394 HOH C O 1 +HETATM 1209 O ? 24.283 13.868 42.687 1.00 35.59 ? 395 HOH C O 1 +HETATM 1210 O ? 11.833 12.657 45.160 1.00 38.30 ? 396 HOH C O 1 +HETATM 1211 O ? 1.988 27.992 43.589 1.00 33.97 ? 397 HOH C O 1 +HETATM 1212 O ? 32.913 22.982 40.176 1.00 39.26 ? 398 HOH C O 1 +HETATM 1213 O ? 32.435 20.043 40.169 1.00 33.87 ? 399 HOH C O 1 +# diff --git a/test/reconstruct/1cbs-stripped.cif b/test/reconstruct/1cbs-stripped.cif new file mode 100644 index 00000000..9c547166 --- /dev/null +++ b/test/reconstruct/1cbs-stripped.cif @@ -0,0 +1,1234 @@ +data_1CBS +# +_entry.id 1CBS +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_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 ? 16.979 13.301 44.555 1.00 30.05 ? 1 PRO A N 1 +ATOM 2 C ? 18.150 13.525 43.680 1.00 28.82 ? 1 PRO A CA 1 +ATOM 3 C ? 18.656 14.966 43.784 1.00 26.59 ? 1 PRO A C 1 +ATOM 4 O ? 17.890 15.889 44.078 1.00 26.84 ? 1 PRO A O 1 +ATOM 5 C ? 17.678 13.270 42.255 1.00 29.24 ? 1 PRO A CB 1 +ATOM 6 C ? 16.248 13.734 42.347 1.00 29.29 ? 1 PRO A CG 1 +ATOM 7 C ? 15.762 13.216 43.724 1.00 30.71 ? 1 PRO A CD 1 +ATOM 8 N ? 19.957 15.139 43.558 1.00 24.04 ? 2 ASN A N 1 +ATOM 9 C ? 20.576 16.457 43.578 1.00 20.79 ? 2 ASN A CA 1 +ATOM 10 C ? 21.301 16.714 42.262 1.00 16.75 ? 2 ASN A C 1 +ATOM 11 O ? 22.402 16.215 42.028 1.00 15.23 ? 2 ASN A O 1 +ATOM 12 C ? 21.559 16.620 44.724 1.00 22.81 ? 2 ASN A CB 1 +ATOM 13 C ? 22.240 17.968 44.685 1.00 24.29 ? 2 ASN A CG 1 +ATOM 14 O ? 21.612 18.984 44.358 1.00 21.87 ? 2 ASN A OD1 1 +ATOM 15 N ? 23.537 17.983 44.966 1.00 27.94 ? 2 ASN A ND2 1 +ATOM 16 N ? 20.637 17.477 41.402 1.00 14.69 ? 3 PHE A N 1 +ATOM 17 C ? 21.144 17.838 40.087 1.00 12.62 ? 3 PHE A CA 1 +ATOM 18 C ? 22.152 18.987 40.140 1.00 12.43 ? 3 PHE A C 1 +ATOM 19 O ? 22.796 19.289 39.136 1.00 12.12 ? 3 PHE A O 1 +ATOM 20 C ? 19.970 18.262 39.188 1.00 10.74 ? 3 PHE A CB 1 +ATOM 21 C ? 19.073 17.128 38.750 1.00 11.85 ? 3 PHE A CG 1 +ATOM 22 C ? 18.066 16.646 39.581 1.00 10.90 ? 3 PHE A CD1 1 +ATOM 23 C ? 19.189 16.588 37.475 1.00 13.26 ? 3 PHE A CD2 1 +ATOM 24 C ? 17.200 15.662 39.149 1.00 9.12 ? 3 PHE A CE1 1 +ATOM 25 C ? 18.312 15.594 37.041 1.00 11.76 ? 3 PHE A CE2 1 +ATOM 26 C ? 17.324 15.137 37.878 1.00 10.30 ? 3 PHE A CZ 1 +ATOM 27 N ? 22.282 19.630 41.299 1.00 11.24 ? 4 SER A N 1 +ATOM 28 C ? 23.170 20.780 41.464 1.00 11.30 ? 4 SER A CA 1 +ATOM 29 C ? 24.627 20.568 41.091 1.00 10.39 ? 4 SER A C 1 +ATOM 30 O ? 25.201 19.532 41.384 1.00 10.24 ? 4 SER A O 1 +ATOM 31 C ? 23.112 21.301 42.906 1.00 13.53 ? 4 SER A CB 1 +ATOM 32 O ? 21.821 21.787 43.240 1.00 16.76 ? 4 SER A OG 1 +ATOM 33 N ? 25.224 21.572 40.460 1.00 9.87 ? 5 GLY A N 1 +ATOM 34 C ? 26.628 21.486 40.103 1.00 10.86 ? 5 GLY A CA 1 +ATOM 35 C ? 26.985 22.158 38.794 1.00 11.21 ? 5 GLY A C 1 +ATOM 36 O ? 26.123 22.761 38.142 1.00 9.91 ? 5 GLY A O 1 +ATOM 37 N ? 28.277 22.142 38.475 1.00 10.41 ? 6 ASN A N 1 +ATOM 38 C ? 28.796 22.676 37.211 1.00 11.06 ? 6 ASN A CA 1 +ATOM 39 C ? 29.117 21.435 36.378 1.00 10.33 ? 6 ASN A C 1 +ATOM 40 O ? 29.947 20.603 36.754 1.00 11.28 ? 6 ASN A O 1 +ATOM 41 C ? 30.023 23.548 37.445 1.00 12.95 ? 6 ASN A CB 1 +ATOM 42 C ? 29.675 24.816 38.200 1.00 18.08 ? 6 ASN A CG 1 +ATOM 43 O ? 29.022 25.708 37.665 1.00 19.52 ? 6 ASN A OD1 1 +ATOM 44 N ? 30.047 24.872 39.467 1.00 21.23 ? 6 ASN A ND2 1 +ATOM 45 N ? 28.399 21.289 35.272 1.00 8.66 ? 7 TRP A N 1 +ATOM 46 C ? 28.518 20.119 34.424 1.00 8.74 ? 7 TRP A CA 1 +ATOM 47 C ? 29.246 20.352 33.092 1.00 9.63 ? 7 TRP A C 1 +ATOM 48 O ? 29.064 21.389 32.440 1.00 9.45 ? 7 TRP A O 1 +ATOM 49 C ? 27.115 19.563 34.152 1.00 8.00 ? 7 TRP A CB 1 +ATOM 50 C ? 26.325 19.198 35.391 1.00 8.01 ? 7 TRP A CG 1 +ATOM 51 C ? 25.556 20.031 36.159 1.00 8.29 ? 7 TRP A CD1 1 +ATOM 52 C ? 26.174 17.885 35.947 1.00 7.60 ? 7 TRP A CD2 1 +ATOM 53 N ? 24.922 19.308 37.156 1.00 9.20 ? 7 TRP A NE1 1 +ATOM 54 C ? 25.286 17.987 37.046 1.00 8.73 ? 7 TRP A CE2 1 +ATOM 55 C ? 26.694 16.625 35.618 1.00 6.99 ? 7 TRP A CE3 1 +ATOM 56 C ? 24.909 16.876 37.815 1.00 7.67 ? 7 TRP A CZ2 1 +ATOM 57 C ? 26.320 15.527 36.380 1.00 7.58 ? 7 TRP A CZ3 1 +ATOM 58 C ? 25.433 15.663 37.468 1.00 5.92 ? 7 TRP A CH2 1 +ATOM 59 N ? 30.052 19.368 32.702 1.00 9.39 ? 8 LYS A N 1 +ATOM 60 C ? 30.802 19.424 31.450 1.00 11.56 ? 8 LYS A CA 1 +ATOM 61 C ? 30.342 18.243 30.611 1.00 10.56 ? 8 LYS A C 1 +ATOM 62 O ? 30.091 17.158 31.138 1.00 10.14 ? 8 LYS A O 1 +ATOM 63 C ? 32.308 19.360 31.710 1.00 15.20 ? 8 LYS A CB 1 +ATOM 64 C ? 32.785 18.080 32.313 1.00 18.52 ? 8 LYS A CG 1 +ATOM 65 C ? 34.263 18.182 32.618 1.00 26.26 ? 8 LYS A CD 1 +ATOM 66 C ? 35.091 18.499 31.378 1.00 29.22 ? 8 LYS A CE 1 +ATOM 67 N ? 35.067 17.393 30.369 1.00 32.48 ? 8 LYS A NZ 1 +ATOM 68 N ? 30.222 18.447 29.308 1.00 8.21 ? 9 ILE A N 1 +ATOM 69 C ? 29.739 17.384 28.441 1.00 8.08 ? 9 ILE A CA 1 +ATOM 70 C ? 30.798 16.325 28.117 1.00 7.86 ? 9 ILE A C 1 +ATOM 71 O ? 31.990 16.635 28.028 1.00 8.38 ? 9 ILE A O 1 +ATOM 72 C ? 29.148 17.997 27.144 1.00 10.70 ? 9 ILE A CB 1 +ATOM 73 C ? 28.285 16.981 26.401 1.00 10.95 ? 9 ILE A CG1 1 +ATOM 74 C ? 30.261 18.500 26.243 1.00 10.70 ? 9 ILE A CG2 1 +ATOM 75 C ? 27.586 17.597 25.207 1.00 13.23 ? 9 ILE A CD1 1 +ATOM 76 N ? 30.373 15.067 27.995 1.00 7.08 ? 10 ILE A N 1 +ATOM 77 C ? 31.288 13.988 27.656 1.00 7.45 ? 10 ILE A CA 1 +ATOM 78 C ? 30.812 13.201 26.441 1.00 8.49 ? 10 ILE A C 1 +ATOM 79 O ? 31.561 12.397 25.892 1.00 9.49 ? 10 ILE A O 1 +ATOM 80 C ? 31.586 13.023 28.847 1.00 10.28 ? 10 ILE A CB 1 +ATOM 81 C ? 30.304 12.393 29.382 1.00 10.51 ? 10 ILE A CG1 1 +ATOM 82 C ? 32.349 13.756 29.963 1.00 10.10 ? 10 ILE A CG2 1 +ATOM 83 C ? 30.578 11.242 30.325 1.00 12.18 ? 10 ILE A CD1 1 +ATOM 84 N ? 29.566 13.419 26.030 1.00 7.59 ? 11 ARG A N 1 +ATOM 85 C ? 29.015 12.742 24.851 1.00 8.70 ? 11 ARG A CA 1 +ATOM 86 C ? 27.821 13.500 24.290 1.00 9.41 ? 11 ARG A C 1 +ATOM 87 O ? 26.990 14.004 25.043 1.00 9.84 ? 11 ARG A O 1 +ATOM 88 C ? 28.563 11.316 25.184 1.00 8.07 ? 11 ARG A CB 1 +ATOM 89 C ? 27.912 10.616 23.998 1.00 12.26 ? 11 ARG A CG 1 +ATOM 90 C ? 27.234 9.340 24.394 1.00 13.46 ? 11 ARG A CD 1 +ATOM 91 N ? 28.157 8.304 24.847 1.00 15.44 ? 11 ARG A NE 1 +ATOM 92 C ? 28.815 7.470 24.037 1.00 19.59 ? 11 ARG A CZ 1 +ATOM 93 N ? 28.677 7.559 22.714 1.00 19.40 ? 11 ARG A NH1 1 +ATOM 94 N ? 29.521 6.467 24.547 1.00 17.50 ? 11 ARG A NH2 1 +ATOM 95 N ? 27.748 13.594 22.965 1.00 8.84 ? 12 SER A N 1 +ATOM 96 C ? 26.621 14.245 22.310 1.00 8.61 ? 12 SER A CA 1 +ATOM 97 C ? 26.278 13.431 21.063 1.00 9.48 ? 12 SER A C 1 +ATOM 98 O ? 27.159 13.147 20.250 1.00 9.84 ? 12 SER A O 1 +ATOM 99 C ? 26.966 15.676 21.925 1.00 9.02 ? 12 SER A CB 1 +ATOM 100 O ? 25.863 16.285 21.273 1.00 11.97 ? 12 SER A OG 1 +ATOM 101 N ? 25.016 13.038 20.924 1.00 7.59 ? 13 GLU A N 1 +ATOM 102 C ? 24.586 12.258 19.768 1.00 9.67 ? 13 GLU A CA 1 +ATOM 103 C ? 23.368 12.887 19.118 1.00 9.06 ? 13 GLU A C 1 +ATOM 104 O ? 22.457 13.343 19.815 1.00 7.34 ? 13 GLU A O 1 +ATOM 105 C ? 24.185 10.833 20.184 1.00 9.72 ? 13 GLU A CB 1 +ATOM 106 C ? 25.257 10.018 20.895 1.00 15.17 ? 13 GLU A CG 1 +ATOM 107 C ? 26.262 9.340 19.954 1.00 18.75 ? 13 GLU A CD 1 +ATOM 108 O ? 26.031 9.310 18.726 1.00 18.53 ? 13 GLU A OE1 1 +ATOM 109 O ? 27.286 8.822 20.457 1.00 19.23 ? 13 GLU A OE2 1 +ATOM 110 N ? 23.363 12.919 17.786 1.00 8.79 ? 14 ASN A N 1 +ATOM 111 C ? 22.202 13.408 17.025 1.00 8.29 ? 14 ASN A CA 1 +ATOM 112 C ? 21.813 14.896 17.153 1.00 7.35 ? 14 ASN A C 1 +ATOM 113 O ? 20.681 15.245 16.860 1.00 7.00 ? 14 ASN A O 1 +ATOM 114 C ? 20.989 12.522 17.383 1.00 7.23 ? 14 ASN A CB 1 +ATOM 115 C ? 20.358 11.833 16.172 1.00 9.38 ? 14 ASN A CG 1 +ATOM 116 O ? 20.996 11.670 15.128 1.00 10.37 ? 14 ASN A OD1 1 +ATOM 117 N ? 19.106 11.436 16.310 1.00 6.35 ? 14 ASN A ND2 1 +ATOM 118 N ? 22.734 15.777 17.536 1.00 7.26 ? 15 PHE A N 1 +ATOM 119 C ? 22.385 17.198 17.681 1.00 9.06 ? 15 PHE A CA 1 +ATOM 120 C ? 22.041 17.878 16.358 1.00 9.15 ? 15 PHE A C 1 +ATOM 121 O ? 21.041 18.578 16.265 1.00 8.64 ? 15 PHE A O 1 +ATOM 122 C ? 23.497 17.990 18.379 1.00 10.05 ? 15 PHE A CB 1 +ATOM 123 C ? 23.102 19.397 18.746 1.00 10.57 ? 15 PHE A CG 1 +ATOM 124 C ? 22.032 19.633 19.605 1.00 13.39 ? 15 PHE A CD1 1 +ATOM 125 C ? 23.813 20.485 18.254 1.00 11.47 ? 15 PHE A CD2 1 +ATOM 126 C ? 21.678 20.929 19.968 1.00 13.52 ? 15 PHE A CE1 1 +ATOM 127 C ? 23.467 21.784 18.609 1.00 11.60 ? 15 PHE A CE2 1 +ATOM 128 C ? 22.399 22.006 19.469 1.00 13.52 ? 15 PHE A CZ 1 +ATOM 129 N ? 22.878 17.699 15.342 1.00 11.17 ? 16 GLU A N 1 +ATOM 130 C ? 22.583 18.313 14.053 1.00 12.58 ? 16 GLU A CA 1 +ATOM 131 C ? 21.271 17.797 13.468 1.00 11.71 ? 16 GLU A C 1 +ATOM 132 O ? 20.503 18.567 12.888 1.00 12.66 ? 16 GLU A O 1 +ATOM 133 C ? 23.711 18.081 13.060 1.00 15.91 ? 16 GLU A CB 1 +ATOM 134 C ? 23.274 18.337 11.626 1.00 21.31 ? 16 GLU A CG 1 +ATOM 135 C ? 24.376 18.878 10.757 1.00 25.39 ? 16 GLU A CD 1 +ATOM 136 O ? 25.526 18.984 11.240 1.00 27.92 ? 16 GLU A OE1 1 +ATOM 137 O ? 24.084 19.213 9.588 1.00 28.60 ? 16 GLU A OE2 1 +ATOM 138 N ? 21.018 16.497 13.619 1.00 11.67 ? 17 GLU A N 1 +ATOM 139 C ? 19.785 15.878 13.116 1.00 13.65 ? 17 GLU A CA 1 +ATOM 140 C ? 18.529 16.490 13.767 1.00 13.48 ? 17 GLU A C 1 +ATOM 141 O ? 17.490 16.662 13.115 1.00 11.68 ? 17 GLU A O 1 +ATOM 142 C ? 19.811 14.361 13.325 1.00 17.06 ? 17 GLU A CB 1 +ATOM 143 C ? 20.806 13.602 12.430 1.00 23.45 ? 17 GLU A CG 1 +ATOM 144 C ? 22.279 13.624 12.909 1.00 27.80 ? 17 GLU A CD 1 +ATOM 145 O ? 22.637 14.338 13.881 1.00 26.52 ? 17 GLU A OE1 1 +ATOM 146 O ? 23.097 12.897 12.291 1.00 31.80 ? 17 GLU A OE2 1 +ATOM 147 N ? 18.640 16.834 15.048 1.00 10.82 ? 18 LEU A N 1 +ATOM 148 C ? 17.547 17.468 15.777 1.00 9.45 ? 18 LEU A CA 1 +ATOM 149 C ? 17.302 18.849 15.155 1.00 9.27 ? 18 LEU A C 1 +ATOM 150 O ? 16.153 19.246 14.927 1.00 9.04 ? 18 LEU A O 1 +ATOM 151 C ? 17.931 17.644 17.253 1.00 9.77 ? 18 LEU A CB 1 +ATOM 152 C ? 16.921 18.358 18.163 1.00 11.36 ? 18 LEU A CG 1 +ATOM 153 C ? 15.817 17.402 18.554 1.00 13.85 ? 18 LEU A CD1 1 +ATOM 154 C ? 17.616 18.876 19.409 1.00 12.69 ? 18 LEU A CD2 1 +ATOM 155 N ? 18.387 19.568 14.864 1.00 10.75 ? 19 LEU A N 1 +ATOM 156 C ? 18.275 20.906 14.276 1.00 11.15 ? 19 LEU A CA 1 +ATOM 157 C ? 17.671 20.873 12.874 1.00 12.52 ? 19 LEU A C 1 +ATOM 158 O ? 16.932 21.777 12.485 1.00 10.05 ? 19 LEU A O 1 +ATOM 159 C ? 19.631 21.616 14.263 1.00 12.01 ? 19 LEU A CB 1 +ATOM 160 C ? 20.282 21.963 15.614 1.00 10.42 ? 19 LEU A CG 1 +ATOM 161 C ? 21.560 22.763 15.369 1.00 13.01 ? 19 LEU A CD1 1 +ATOM 162 C ? 19.312 22.742 16.513 1.00 11.45 ? 19 LEU A CD2 1 +ATOM 163 N ? 17.944 19.795 12.150 1.00 14.41 ? 20 LYS A N 1 +ATOM 164 C ? 17.427 19.628 10.800 1.00 16.54 ? 20 LYS A CA 1 +ATOM 165 C ? 15.902 19.512 10.832 1.00 16.17 ? 20 LYS A C 1 +ATOM 166 O ? 15.201 20.164 10.053 1.00 15.90 ? 20 LYS A O 1 +ATOM 167 C ? 18.048 18.390 10.157 1.00 20.07 ? 20 LYS A CB 1 +ATOM 168 C ? 18.592 18.643 8.765 1.00 26.61 ? 20 LYS A CG 1 +ATOM 169 C ? 18.960 17.349 8.027 1.00 30.95 ? 20 LYS A CD 1 +ATOM 170 C ? 20.226 16.690 8.579 1.00 35.68 ? 20 LYS A CE 1 +ATOM 171 N ? 21.485 17.466 8.342 1.00 39.27 ? 20 LYS A NZ 1 +ATOM 172 N ? 15.395 18.700 11.759 1.00 15.31 ? 21 VAL A N 1 +ATOM 173 C ? 13.958 18.508 11.927 1.00 14.41 ? 21 VAL A CA 1 +ATOM 174 C ? 13.275 19.831 12.316 1.00 15.02 ? 21 VAL A C 1 +ATOM 175 O ? 12.150 20.119 11.878 1.00 13.59 ? 21 VAL A O 1 +ATOM 176 C ? 13.674 17.422 12.998 1.00 14.93 ? 21 VAL A CB 1 +ATOM 177 C ? 12.194 17.383 13.364 1.00 17.29 ? 21 VAL A CG1 1 +ATOM 178 C ? 14.115 16.082 12.482 1.00 15.09 ? 21 VAL A CG2 1 +ATOM 179 N ? 13.966 20.643 13.119 1.00 14.52 ? 22 LEU A N 1 +ATOM 180 C ? 13.432 21.938 13.569 1.00 14.42 ? 22 LEU A CA 1 +ATOM 181 C ? 13.478 22.984 12.467 1.00 15.49 ? 22 LEU A C 1 +ATOM 182 O ? 13.038 24.115 12.666 1.00 16.81 ? 22 LEU A O 1 +ATOM 183 C ? 14.180 22.440 14.818 1.00 13.61 ? 22 LEU A CB 1 +ATOM 184 C ? 13.986 21.565 16.069 1.00 13.97 ? 22 LEU A CG 1 +ATOM 185 C ? 14.852 22.047 17.225 1.00 13.25 ? 22 LEU A CD1 1 +ATOM 186 C ? 12.525 21.580 16.467 1.00 14.62 ? 22 LEU A CD2 1 +ATOM 187 N ? 14.062 22.618 11.328 1.00 16.41 ? 23 GLY A N 1 +ATOM 188 C ? 14.123 23.516 10.183 1.00 17.05 ? 23 GLY A CA 1 +ATOM 189 C ? 15.241 24.539 10.125 1.00 18.00 ? 23 GLY A C 1 +ATOM 190 O ? 15.112 25.545 9.425 1.00 19.45 ? 23 GLY A O 1 +ATOM 191 N ? 16.320 24.315 10.869 1.00 14.78 ? 24 VAL A N 1 +ATOM 192 C ? 17.440 25.241 10.860 1.00 13.71 ? 24 VAL A CA 1 +ATOM 193 C ? 18.289 24.983 9.607 1.00 15.09 ? 24 VAL A C 1 +ATOM 194 O ? 18.679 23.840 9.334 1.00 14.12 ? 24 VAL A O 1 +ATOM 195 C ? 18.297 25.081 12.139 1.00 12.19 ? 24 VAL A CB 1 +ATOM 196 C ? 19.465 26.054 12.109 1.00 8.69 ? 24 VAL A CG1 1 +ATOM 197 C ? 17.416 25.294 13.388 1.00 11.37 ? 24 VAL A CG2 1 +ATOM 198 N ? 18.595 26.047 8.866 1.00 15.37 ? 25 ASN A N 1 +ATOM 199 C ? 19.360 25.914 7.635 1.00 17.74 ? 25 ASN A CA 1 +ATOM 200 C ? 20.808 25.466 7.819 1.00 18.29 ? 25 ASN A C 1 +ATOM 201 O ? 21.377 25.592 8.903 1.00 18.05 ? 25 ASN A O 1 +ATOM 202 C ? 19.230 27.172 6.742 1.00 19.41 ? 25 ASN A CB 1 +ATOM 203 C ? 20.090 28.351 7.200 1.00 22.35 ? 25 ASN A CG 1 +ATOM 204 O ? 21.207 28.189 7.698 1.00 22.64 ? 25 ASN A OD1 1 +ATOM 205 N ? 19.602 29.558 6.933 1.00 24.15 ? 25 ASN A ND2 1 +ATOM 206 N ? 21.398 24.971 6.733 1.00 18.67 ? 26 VAL A N 1 +ATOM 207 C ? 22.755 24.444 6.742 1.00 19.24 ? 26 VAL A CA 1 +ATOM 208 C ? 23.825 25.280 7.421 1.00 18.39 ? 26 VAL A C 1 +ATOM 209 O ? 24.558 24.764 8.261 1.00 18.50 ? 26 VAL A O 1 +ATOM 210 C ? 23.223 24.088 5.320 1.00 20.77 ? 26 VAL A CB 1 +ATOM 211 C ? 24.624 23.523 5.378 1.00 22.39 ? 26 VAL A CG1 1 +ATOM 212 C ? 22.276 23.084 4.698 1.00 21.28 ? 26 VAL A CG2 1 +ATOM 213 N ? 23.932 26.556 7.052 1.00 19.00 ? 27 MET A N 1 +ATOM 214 C ? 24.948 27.433 7.628 1.00 19.54 ? 27 MET A CA 1 +ATOM 215 C ? 24.734 27.741 9.099 1.00 19.04 ? 27 MET A C 1 +ATOM 216 O ? 25.702 27.820 9.849 1.00 18.28 ? 27 MET A O 1 +ATOM 217 C ? 25.104 28.736 6.830 1.00 23.31 ? 27 MET A CB 1 +ATOM 218 C ? 25.955 28.602 5.552 1.00 29.99 ? 27 MET A CG 1 +ATOM 219 S ? 24.975 28.527 4.010 1.00 37.48 ? 27 MET A SD 1 +ATOM 220 C ? 26.198 29.150 2.776 1.00 35.24 ? 27 MET A CE 1 +ATOM 221 N ? 23.480 27.932 9.507 1.00 16.74 ? 28 LEU A N 1 +ATOM 222 C ? 23.190 28.209 10.912 1.00 16.39 ? 28 LEU A CA 1 +ATOM 223 C ? 23.477 26.954 11.722 1.00 16.86 ? 28 LEU A C 1 +ATOM 224 O ? 23.954 27.038 12.852 1.00 15.09 ? 28 LEU A O 1 +ATOM 225 C ? 21.739 28.679 11.111 1.00 15.94 ? 28 LEU A CB 1 +ATOM 226 C ? 21.490 30.154 10.741 1.00 16.72 ? 28 LEU A CG 1 +ATOM 227 C ? 20.008 30.496 10.780 1.00 14.38 ? 28 LEU A CD1 1 +ATOM 228 C ? 22.302 31.074 11.665 1.00 12.81 ? 28 LEU A CD2 1 +ATOM 229 N ? 23.228 25.791 11.121 1.00 16.05 ? 29 ARG A N 1 +ATOM 230 C ? 23.498 24.524 11.798 1.00 18.43 ? 29 ARG A CA 1 +ATOM 231 C ? 24.980 24.377 12.076 1.00 19.22 ? 29 ARG A C 1 +ATOM 232 O ? 25.383 23.987 13.171 1.00 17.97 ? 29 ARG A O 1 +ATOM 233 C ? 23.030 23.334 10.969 1.00 18.63 ? 29 ARG A CB 1 +ATOM 234 C ? 21.596 22.983 11.189 1.00 21.26 ? 29 ARG A CG 1 +ATOM 235 C ? 21.339 21.572 10.739 1.00 24.71 ? 29 ARG A CD 1 +ATOM 236 N ? 20.571 21.564 9.513 1.00 29.88 ? 29 ARG A NE 1 +ATOM 237 C ? 21.019 21.147 8.340 1.00 29.19 ? 29 ARG A CZ 1 +ATOM 238 N ? 22.248 20.682 8.205 1.00 30.52 ? 29 ARG A NH1 1 +ATOM 239 N ? 20.232 21.233 7.295 1.00 31.61 ? 29 ARG A NH2 1 +ATOM 240 N ? 25.790 24.709 11.078 1.00 19.76 ? 30 LYS A N 1 +ATOM 241 C ? 27.235 24.619 11.198 1.00 21.96 ? 30 LYS A CA 1 +ATOM 242 C ? 27.706 25.418 12.417 1.00 20.91 ? 30 LYS A C 1 +ATOM 243 O ? 28.470 24.916 13.239 1.00 22.15 ? 30 LYS A O 1 +ATOM 244 C ? 27.894 25.143 9.915 1.00 25.07 ? 30 LYS A CB 1 +ATOM 245 C ? 29.404 25.031 9.905 1.00 30.48 ? 30 LYS A CG 1 +ATOM 246 C ? 30.013 25.631 8.639 1.00 35.43 ? 30 LYS A CD 1 +ATOM 247 C ? 31.533 25.759 8.778 1.00 37.96 ? 30 LYS A CE 1 +ATOM 248 N ? 32.180 26.388 7.584 1.00 41.61 ? 30 LYS A NZ 1 +ATOM 249 N ? 27.208 26.643 12.544 1.00 18.38 ? 31 ILE A N 1 +ATOM 250 C ? 27.557 27.527 13.652 1.00 16.41 ? 31 ILE A CA 1 +ATOM 251 C ? 27.105 26.932 14.989 1.00 15.39 ? 31 ILE A C 1 +ATOM 252 O ? 27.888 26.855 15.930 1.00 14.90 ? 31 ILE A O 1 +ATOM 253 C ? 26.881 28.920 13.471 1.00 16.63 ? 31 ILE A CB 1 +ATOM 254 C ? 27.419 29.606 12.208 1.00 18.74 ? 31 ILE A CG1 1 +ATOM 255 C ? 27.071 29.791 14.713 1.00 15.71 ? 31 ILE A CG2 1 +ATOM 256 C ? 26.735 30.946 11.858 1.00 17.27 ? 31 ILE A CD1 1 +ATOM 257 N ? 25.853 26.487 15.048 1.00 13.39 ? 32 ALA A N 1 +ATOM 258 C ? 25.271 25.930 16.267 1.00 12.76 ? 32 ALA A CA 1 +ATOM 259 C ? 25.994 24.685 16.775 1.00 12.11 ? 32 ALA A C 1 +ATOM 260 O ? 26.325 24.598 17.946 1.00 10.54 ? 32 ALA A O 1 +ATOM 261 C ? 23.790 25.638 16.040 1.00 12.45 ? 32 ALA A CB 1 +ATOM 262 N ? 26.252 23.731 15.886 1.00 11.95 ? 33 VAL A N 1 +ATOM 263 C ? 26.932 22.490 16.256 1.00 13.80 ? 33 VAL A CA 1 +ATOM 264 C ? 28.328 22.701 16.855 1.00 14.00 ? 33 VAL A C 1 +ATOM 265 O ? 28.693 22.048 17.832 1.00 14.07 ? 33 VAL A O 1 +ATOM 266 C ? 27.016 21.504 15.044 1.00 13.56 ? 33 VAL A CB 1 +ATOM 267 C ? 27.909 20.318 15.375 1.00 16.07 ? 33 VAL A CG1 1 +ATOM 268 C ? 25.621 21.006 14.684 1.00 14.96 ? 33 VAL A CG2 1 +ATOM 269 N ? 29.101 23.620 16.281 1.00 14.73 ? 34 ALA A N 1 +ATOM 270 C ? 30.443 23.898 16.780 1.00 14.95 ? 34 ALA A CA 1 +ATOM 271 C ? 30.381 24.505 18.178 1.00 15.59 ? 34 ALA A C 1 +ATOM 272 O ? 31.120 24.085 19.065 1.00 16.65 ? 34 ALA A O 1 +ATOM 273 C ? 31.191 24.844 15.833 1.00 16.10 ? 34 ALA A CB 1 +ATOM 274 N ? 29.495 25.480 18.375 1.00 13.20 ? 35 ALA A N 1 +ATOM 275 C ? 29.371 26.134 19.671 1.00 13.04 ? 35 ALA A CA 1 +ATOM 276 C ? 28.807 25.200 20.749 1.00 12.91 ? 35 ALA A C 1 +ATOM 277 O ? 29.245 25.239 21.895 1.00 12.32 ? 35 ALA A O 1 +ATOM 278 C ? 28.517 27.387 19.552 1.00 12.14 ? 35 ALA A CB 1 +ATOM 279 N ? 27.878 24.332 20.362 1.00 11.40 ? 36 ALA A N 1 +ATOM 280 C ? 27.253 23.416 21.312 1.00 12.63 ? 36 ALA A CA 1 +ATOM 281 C ? 28.128 22.256 21.770 1.00 13.40 ? 36 ALA A C 1 +ATOM 282 O ? 27.743 21.512 22.668 1.00 13.47 ? 36 ALA A O 1 +ATOM 283 C ? 25.952 22.883 20.744 1.00 11.79 ? 36 ALA A CB 1 +ATOM 284 N ? 29.286 22.080 21.148 1.00 13.86 ? 37 SER A N 1 +ATOM 285 C ? 30.169 20.983 21.520 1.00 15.95 ? 37 SER A CA 1 +ATOM 286 C ? 30.938 21.245 22.818 1.00 16.46 ? 37 SER A C 1 +ATOM 287 O ? 31.488 20.320 23.406 1.00 18.23 ? 37 SER A O 1 +ATOM 288 C ? 31.145 20.689 20.388 1.00 16.93 ? 37 SER A CB 1 +ATOM 289 O ? 32.100 21.729 20.293 1.00 21.65 ? 37 SER A OG 1 +ATOM 290 N ? 30.957 22.496 23.272 1.00 16.91 ? 38 LYS A N 1 +ATOM 291 C ? 31.657 22.869 24.502 1.00 18.36 ? 38 LYS A CA 1 +ATOM 292 C ? 30.817 23.809 25.382 1.00 15.90 ? 38 LYS A C 1 +ATOM 293 O ? 31.175 24.975 25.591 1.00 16.72 ? 38 LYS A O 1 +ATOM 294 C ? 33.004 23.539 24.156 1.00 23.99 ? 38 LYS A CB 1 +ATOM 295 C ? 32.907 24.607 23.046 1.00 30.97 ? 38 LYS A CG 1 +ATOM 296 C ? 34.250 25.320 22.792 1.00 36.44 ? 38 LYS A CD 1 +ATOM 297 C ? 34.266 26.098 21.456 1.00 38.70 ? 38 LYS A CE 1 +ATOM 298 N ? 33.193 27.131 21.321 1.00 39.37 ? 38 LYS A NZ 1 +ATOM 299 N ? 29.669 23.321 25.906 1.00 13.53 ? 39 PRO A N 1 +ATOM 300 C ? 28.851 24.201 26.747 1.00 11.87 ? 39 PRO A CA 1 +ATOM 301 C ? 29.292 24.248 28.211 1.00 12.05 ? 39 PRO A C 1 +ATOM 302 O ? 30.027 23.380 28.676 1.00 12.12 ? 39 PRO A O 1 +ATOM 303 C ? 27.469 23.560 26.649 1.00 9.34 ? 39 PRO A CB 1 +ATOM 304 C ? 27.779 22.131 26.593 1.00 10.32 ? 39 PRO A CG 1 +ATOM 305 C ? 29.009 22.020 25.703 1.00 10.86 ? 39 PRO A CD 1 +ATOM 306 N ? 28.921 25.316 28.898 1.00 11.52 ? 40 ALA A N 1 +ATOM 307 C ? 29.192 25.423 30.329 1.00 11.84 ? 40 ALA A CA 1 +ATOM 308 C ? 27.773 25.329 30.894 1.00 10.23 ? 40 ALA A C 1 +ATOM 309 O ? 26.894 26.080 30.478 1.00 10.42 ? 40 ALA A O 1 +ATOM 310 C ? 29.830 26.767 30.673 1.00 11.40 ? 40 ALA A CB 1 +ATOM 311 N ? 27.518 24.345 31.750 1.00 10.73 ? 41 VAL A N 1 +ATOM 312 C ? 26.185 24.169 32.333 1.00 9.92 ? 41 VAL A CA 1 +ATOM 313 C ? 26.226 24.295 33.854 1.00 11.64 ? 41 VAL A C 1 +ATOM 314 O ? 27.026 23.627 34.514 1.00 11.40 ? 41 VAL A O 1 +ATOM 315 C ? 25.594 22.772 31.987 1.00 10.67 ? 41 VAL A CB 1 +ATOM 316 C ? 24.204 22.596 32.612 1.00 11.34 ? 41 VAL A CG1 1 +ATOM 317 C ? 25.507 22.583 30.475 1.00 11.31 ? 41 VAL A CG2 1 +ATOM 318 N ? 25.364 25.147 34.399 1.00 10.94 ? 42 GLU A N 1 +ATOM 319 C ? 25.271 25.327 35.845 1.00 12.40 ? 42 GLU A CA 1 +ATOM 320 C ? 23.837 25.095 36.316 1.00 11.42 ? 42 GLU A C 1 +ATOM 321 O ? 22.898 25.720 35.825 1.00 10.46 ? 42 GLU A O 1 +ATOM 322 C ? 25.711 26.721 36.270 1.00 16.26 ? 42 GLU A CB 1 +ATOM 323 C ? 25.495 26.947 37.768 1.00 23.78 ? 42 GLU A CG 1 +ATOM 324 C ? 25.944 28.311 38.242 1.00 27.94 ? 42 GLU A CD 1 +ATOM 325 O ? 25.308 29.329 37.872 1.00 29.92 ? 42 GLU A OE1 1 +ATOM 326 O ? 26.935 28.351 39.002 1.00 32.64 ? 42 GLU A OE2 1 +ATOM 327 N ? 23.673 24.176 37.261 1.00 10.55 ? 43 ILE A N 1 +ATOM 328 C ? 22.362 23.864 37.794 1.00 10.69 ? 43 ILE A CA 1 +ATOM 329 C ? 22.360 24.120 39.300 1.00 11.07 ? 43 ILE A C 1 +ATOM 330 O ? 23.307 23.764 39.992 1.00 10.83 ? 43 ILE A O 1 +ATOM 331 C ? 21.996 22.374 37.552 1.00 10.47 ? 43 ILE A CB 1 +ATOM 332 C ? 21.974 22.072 36.056 1.00 10.46 ? 43 ILE A CG1 1 +ATOM 333 C ? 20.636 22.031 38.186 1.00 10.34 ? 43 ILE A CG2 1 +ATOM 334 C ? 21.607 20.639 35.726 1.00 9.00 ? 43 ILE A CD1 1 +ATOM 335 N ? 21.315 24.784 39.778 1.00 12.26 ? 44 LYS A N 1 +ATOM 336 C ? 21.127 25.051 41.201 1.00 13.96 ? 44 LYS A CA 1 +ATOM 337 C ? 19.729 24.528 41.516 1.00 14.16 ? 44 LYS A C 1 +ATOM 338 O ? 18.749 24.920 40.873 1.00 14.12 ? 44 LYS A O 1 +ATOM 339 C ? 21.220 26.545 41.503 1.00 16.58 ? 44 LYS A CB 1 +ATOM 340 C ? 22.580 27.150 41.170 1.00 22.90 ? 44 LYS A CG 1 +ATOM 341 C ? 22.571 28.654 41.385 1.00 29.01 ? 44 LYS A CD 1 +ATOM 342 C ? 23.890 29.293 40.982 1.00 31.56 ? 44 LYS A CE 1 +ATOM 343 N ? 23.818 30.781 41.111 1.00 34.70 ? 44 LYS A NZ 1 +ATOM 344 N ? 19.649 23.594 42.460 1.00 15.66 ? 45 GLN A N 1 +ATOM 345 C ? 18.377 22.993 42.852 1.00 16.03 ? 45 GLN A CA 1 +ATOM 346 C ? 18.098 23.182 44.342 1.00 17.60 ? 45 GLN A C 1 +ATOM 347 O ? 18.989 23.024 45.164 1.00 17.17 ? 45 GLN A O 1 +ATOM 348 C ? 18.397 21.498 42.544 1.00 15.51 ? 45 GLN A CB 1 +ATOM 349 C ? 17.168 20.744 43.015 1.00 13.62 ? 45 GLN A CG 1 +ATOM 350 C ? 17.312 19.256 42.838 1.00 15.68 ? 45 GLN A CD 1 +ATOM 351 O ? 18.348 18.769 42.397 1.00 18.84 ? 45 GLN A OE1 1 +ATOM 352 N ? 16.276 18.521 43.177 1.00 16.73 ? 45 GLN A NE2 1 +ATOM 353 N ? 16.868 23.551 44.670 1.00 18.48 ? 46 GLU A N 1 +ATOM 354 C ? 16.441 23.718 46.062 1.00 21.26 ? 46 GLU A CA 1 +ATOM 355 C ? 15.108 23.004 46.105 1.00 19.06 ? 46 GLU A C 1 +ATOM 356 O ? 14.080 23.589 45.784 1.00 20.08 ? 46 GLU A O 1 +ATOM 357 C ? 16.239 25.194 46.408 1.00 26.45 ? 46 GLU A CB 1 +ATOM 358 C ? 17.284 25.787 47.361 1.00 37.46 ? 46 GLU A CG 1 +ATOM 359 C ? 17.093 25.374 48.832 1.00 42.24 ? 46 GLU A CD 1 +ATOM 360 O ? 16.192 25.944 49.501 1.00 44.05 ? 46 GLU A OE1 1 +ATOM 361 O ? 17.867 24.507 49.320 1.00 44.14 ? 46 GLU A OE2 1 +ATOM 362 N ? 15.131 21.720 46.429 1.00 18.35 ? 47 GLY A N 1 +ATOM 363 C ? 13.893 20.970 46.463 1.00 18.96 ? 47 GLY A CA 1 +ATOM 364 C ? 13.382 20.755 45.053 1.00 18.27 ? 47 GLY A C 1 +ATOM 365 O ? 14.067 20.157 44.238 1.00 18.05 ? 47 GLY A O 1 +ATOM 366 N ? 12.194 21.262 44.755 1.00 16.66 ? 48 ASP A N 1 +ATOM 367 C ? 11.617 21.107 43.420 1.00 16.86 ? 48 ASP A CA 1 +ATOM 368 C ? 11.771 22.378 42.566 1.00 15.92 ? 48 ASP A C 1 +ATOM 369 O ? 11.139 22.511 41.504 1.00 14.50 ? 48 ASP A O 1 +ATOM 370 C ? 10.136 20.694 43.513 1.00 19.00 ? 48 ASP A CB 1 +ATOM 371 C ? 9.943 19.221 43.897 1.00 21.49 ? 48 ASP A CG 1 +ATOM 372 O ? 10.901 18.406 43.840 1.00 23.51 ? 48 ASP A OD1 1 +ATOM 373 O ? 8.802 18.868 44.243 1.00 25.04 ? 48 ASP A OD2 1 +ATOM 374 N ? 12.610 23.299 43.042 1.00 13.75 ? 49 THR A N 1 +ATOM 375 C ? 12.870 24.551 42.348 1.00 13.82 ? 49 THR A CA 1 +ATOM 376 C ? 14.231 24.460 41.678 1.00 13.22 ? 49 THR A C 1 +ATOM 377 O ? 15.235 24.152 42.322 1.00 12.56 ? 49 THR A O 1 +ATOM 378 C ? 12.847 25.741 43.316 1.00 16.10 ? 49 THR A CB 1 +ATOM 379 O ? 11.556 25.815 43.941 1.00 17.94 ? 49 THR A OG1 1 +ATOM 380 C ? 13.100 27.037 42.571 1.00 16.15 ? 49 THR A CG2 1 +ATOM 381 N ? 14.266 24.794 40.392 1.00 12.20 ? 50 PHE A N 1 +ATOM 382 C ? 15.485 24.704 39.602 1.00 10.82 ? 50 PHE A CA 1 +ATOM 383 C ? 15.842 25.979 38.855 1.00 10.40 ? 50 PHE A C 1 +ATOM 384 O ? 14.968 26.758 38.460 1.00 9.90 ? 50 PHE A O 1 +ATOM 385 C ? 15.338 23.591 38.547 1.00 10.78 ? 50 PHE A CB 1 +ATOM 386 C ? 15.316 22.192 39.107 1.00 13.13 ? 50 PHE A CG 1 +ATOM 387 C ? 14.146 21.653 39.634 1.00 11.97 ? 50 PHE A CD1 1 +ATOM 388 C ? 16.464 21.401 39.079 1.00 14.34 ? 50 PHE A CD2 1 +ATOM 389 C ? 14.113 20.367 40.120 1.00 12.69 ? 50 PHE A CE1 1 +ATOM 390 C ? 16.439 20.098 39.569 1.00 14.64 ? 50 PHE A CE2 1 +ATOM 391 C ? 15.258 19.582 40.092 1.00 13.15 ? 50 PHE A CZ 1 +ATOM 392 N ? 17.147 26.165 38.678 1.00 10.37 ? 51 TYR A N 1 +ATOM 393 C ? 17.709 27.258 37.910 1.00 10.95 ? 51 TYR A CA 1 +ATOM 394 C ? 18.714 26.513 37.039 1.00 9.84 ? 51 TYR A C 1 +ATOM 395 O ? 19.540 25.761 37.547 1.00 9.78 ? 51 TYR A O 1 +ATOM 396 C ? 18.436 28.284 38.790 1.00 12.57 ? 51 TYR A CB 1 +ATOM 397 C ? 19.396 29.178 38.014 1.00 12.91 ? 51 TYR A CG 1 +ATOM 398 C ? 18.939 30.302 37.327 1.00 15.83 ? 51 TYR A CD1 1 +ATOM 399 C ? 20.762 28.896 37.974 1.00 14.05 ? 51 TYR A CD2 1 +ATOM 400 C ? 19.822 31.126 36.621 1.00 16.52 ? 51 TYR A CE1 1 +ATOM 401 C ? 21.655 29.705 37.275 1.00 14.62 ? 51 TYR A CE2 1 +ATOM 402 C ? 21.179 30.818 36.604 1.00 16.59 ? 51 TYR A CZ 1 +ATOM 403 O ? 22.060 31.633 35.932 1.00 17.52 ? 51 TYR A OH 1 +ATOM 404 N ? 18.610 26.676 35.726 1.00 10.57 ? 52 ILE A N 1 +ATOM 405 C ? 19.520 26.004 34.801 1.00 9.09 ? 52 ILE A CA 1 +ATOM 406 C ? 20.066 27.020 33.801 1.00 8.55 ? 52 ILE A C 1 +ATOM 407 O ? 19.296 27.652 33.086 1.00 10.49 ? 52 ILE A O 1 +ATOM 408 C ? 18.807 24.859 34.026 1.00 8.96 ? 52 ILE A CB 1 +ATOM 409 C ? 18.242 23.814 35.013 1.00 9.15 ? 52 ILE A CG1 1 +ATOM 410 C ? 19.792 24.189 33.070 1.00 10.39 ? 52 ILE A CG2 1 +ATOM 411 C ? 17.585 22.616 34.366 1.00 8.10 ? 52 ILE A CD1 1 +ATOM 412 N ? 21.388 27.197 33.791 1.00 8.61 ? 53 LYS A N 1 +ATOM 413 C ? 22.049 28.115 32.868 1.00 9.66 ? 53 LYS A CA 1 +ATOM 414 C ? 22.939 27.319 31.924 1.00 8.71 ? 53 LYS A C 1 +ATOM 415 O ? 23.815 26.583 32.362 1.00 7.58 ? 53 LYS A O 1 +ATOM 416 C ? 22.909 29.120 33.611 1.00 10.60 ? 53 LYS A CB 1 +ATOM 417 C ? 23.580 30.135 32.688 1.00 14.21 ? 53 LYS A CG 1 +ATOM 418 C ? 24.496 31.006 33.505 1.00 20.27 ? 53 LYS A CD 1 +ATOM 419 C ? 24.831 32.319 32.828 1.00 26.91 ? 53 LYS A CE 1 +ATOM 420 N ? 25.878 33.009 33.659 1.00 29.12 ? 53 LYS A NZ 1 +ATOM 421 N ? 22.686 27.445 30.625 1.00 8.49 ? 54 THR A N 1 +ATOM 422 C ? 23.478 26.747 29.628 1.00 7.98 ? 54 THR A CA 1 +ATOM 423 C ? 24.118 27.820 28.764 1.00 8.23 ? 54 THR A C 1 +ATOM 424 O ? 23.433 28.584 28.087 1.00 8.40 ? 54 THR A O 1 +ATOM 425 C ? 22.621 25.817 28.789 1.00 8.33 ? 54 THR A CB 1 +ATOM 426 O ? 21.896 24.946 29.660 1.00 9.95 ? 54 THR A OG1 1 +ATOM 427 C ? 23.505 24.976 27.873 1.00 4.95 ? 54 THR A CG2 1 +ATOM 428 N ? 25.444 27.840 28.758 1.00 8.75 ? 55 SER A N 1 +ATOM 429 C ? 26.171 28.865 28.047 1.00 10.50 ? 55 SER A CA 1 +ATOM 430 C ? 27.116 28.382 26.950 1.00 9.24 ? 55 SER A C 1 +ATOM 431 O ? 27.802 27.370 27.101 1.00 8.98 ? 55 SER A O 1 +ATOM 432 C ? 26.934 29.694 29.082 1.00 13.09 ? 55 SER A CB 1 +ATOM 433 O ? 27.781 30.646 28.473 1.00 23.11 ? 55 SER A OG 1 +ATOM 434 N ? 27.091 29.094 25.825 1.00 8.86 ? 56 THR A N 1 +ATOM 435 C ? 27.978 28.831 24.684 1.00 8.05 ? 56 THR A CA 1 +ATOM 436 C ? 28.393 30.215 24.138 1.00 8.09 ? 56 THR A C 1 +ATOM 437 O ? 27.834 31.237 24.525 1.00 7.17 ? 56 THR A O 1 +ATOM 438 C ? 27.296 28.024 23.534 1.00 6.70 ? 56 THR A CB 1 +ATOM 439 O ? 26.294 28.829 22.909 1.00 9.76 ? 56 THR A OG1 1 +ATOM 440 C ? 26.653 26.751 24.049 1.00 7.76 ? 56 THR A CG2 1 +ATOM 441 N ? 29.381 30.242 23.249 1.00 9.17 ? 57 THR A N 1 +ATOM 442 C ? 29.871 31.485 22.644 1.00 8.49 ? 57 THR A CA 1 +ATOM 443 C ? 28.820 32.222 21.802 1.00 7.50 ? 57 THR A C 1 +ATOM 444 O ? 28.952 33.412 21.565 1.00 9.40 ? 57 THR A O 1 +ATOM 445 C ? 31.091 31.205 21.716 1.00 9.12 ? 57 THR A CB 1 +ATOM 446 O ? 30.758 30.171 20.786 1.00 9.41 ? 57 THR A OG1 1 +ATOM 447 C ? 32.297 30.775 22.516 1.00 11.48 ? 57 THR A CG2 1 +ATOM 448 N ? 27.786 31.510 21.356 1.00 8.04 ? 58 VAL A N 1 +ATOM 449 C ? 26.733 32.090 20.500 1.00 9.09 ? 58 VAL A CA 1 +ATOM 450 C ? 25.328 32.224 21.102 1.00 8.67 ? 58 VAL A C 1 +ATOM 451 O ? 24.466 32.892 20.531 1.00 6.97 ? 58 VAL A O 1 +ATOM 452 C ? 26.602 31.287 19.155 1.00 9.96 ? 58 VAL A CB 1 +ATOM 453 C ? 27.976 31.161 18.454 1.00 11.08 ? 58 VAL A CG1 1 +ATOM 454 C ? 26.010 29.890 19.404 1.00 9.41 ? 58 VAL A CG2 1 +ATOM 455 N ? 25.100 31.620 22.266 1.00 8.88 ? 59 ARG A N 1 +ATOM 456 C ? 23.783 31.655 22.882 1.00 9.95 ? 59 ARG A CA 1 +ATOM 457 C ? 23.843 31.140 24.303 1.00 10.14 ? 59 ARG A C 1 +ATOM 458 O ? 24.440 30.108 24.556 1.00 10.10 ? 59 ARG A O 1 +ATOM 459 C ? 22.837 30.751 22.074 1.00 13.11 ? 59 ARG A CB 1 +ATOM 460 C ? 21.417 30.569 22.623 1.00 16.80 ? 59 ARG A CG 1 +ATOM 461 C ? 20.521 29.961 21.535 1.00 18.74 ? 59 ARG A CD 1 +ATOM 462 N ? 19.250 29.440 22.032 1.00 20.63 ? 59 ARG A NE 1 +ATOM 463 C ? 18.147 30.165 22.193 1.00 22.94 ? 59 ARG A CZ 1 +ATOM 464 N ? 18.138 31.462 21.894 1.00 22.55 ? 59 ARG A NH1 1 +ATOM 465 N ? 17.051 29.594 22.686 1.00 23.68 ? 59 ARG A NH2 1 +ATOM 466 N ? 23.183 31.849 25.211 1.00 11.23 ? 60 THR A N 1 +ATOM 467 C ? 23.120 31.458 26.611 1.00 11.84 ? 60 THR A CA 1 +ATOM 468 C ? 21.650 31.500 27.005 1.00 11.73 ? 60 THR A C 1 +ATOM 469 O ? 20.934 32.423 26.620 1.00 13.69 ? 60 THR A O 1 +ATOM 470 C ? 23.916 32.451 27.519 1.00 10.13 ? 60 THR A CB 1 +ATOM 471 O ? 25.320 32.302 27.276 1.00 10.55 ? 60 THR A OG1 1 +ATOM 472 C ? 23.632 32.181 29.003 1.00 11.01 ? 60 THR A CG2 1 +ATOM 473 N ? 21.183 30.470 27.706 1.00 11.78 ? 61 THR A N 1 +ATOM 474 C ? 19.797 30.413 28.175 1.00 11.54 ? 61 THR A CA 1 +ATOM 475 C ? 19.831 30.214 29.686 1.00 10.88 ? 61 THR A C 1 +ATOM 476 O ? 20.734 29.570 30.205 1.00 9.63 ? 61 THR A O 1 +ATOM 477 C ? 18.965 29.229 27.539 1.00 12.65 ? 61 THR A CB 1 +ATOM 478 O ? 19.563 27.976 27.874 1.00 14.13 ? 61 THR A OG1 1 +ATOM 479 C ? 18.889 29.336 26.012 1.00 14.15 ? 61 THR A CG2 1 +ATOM 480 N ? 18.878 30.828 30.382 1.00 12.14 ? 62 GLU A N 1 +ATOM 481 C ? 18.749 30.698 31.833 1.00 12.88 ? 62 GLU A CA 1 +ATOM 482 C ? 17.283 30.444 32.100 1.00 12.21 ? 62 GLU A C 1 +ATOM 483 O ? 16.450 31.270 31.745 1.00 13.95 ? 62 GLU A O 1 +ATOM 484 C ? 19.151 31.990 32.538 1.00 16.15 ? 62 GLU A CB 1 +ATOM 485 C ? 20.585 32.344 32.326 1.00 23.65 ? 62 GLU A CG 1 +ATOM 486 C ? 20.961 33.649 32.979 1.00 29.90 ? 62 GLU A CD 1 +ATOM 487 O ? 20.969 33.703 34.229 1.00 31.84 ? 62 GLU A OE1 1 +ATOM 488 O ? 21.258 34.616 32.236 1.00 33.89 ? 62 GLU A OE2 1 +ATOM 489 N ? 16.943 29.292 32.657 1.00 10.43 ? 63 ILE A N 1 +ATOM 490 C ? 15.548 29.021 32.946 1.00 11.02 ? 63 ILE A CA 1 +ATOM 491 C ? 15.352 28.816 34.446 1.00 11.60 ? 63 ILE A C 1 +ATOM 492 O ? 16.286 28.434 35.144 1.00 9.20 ? 63 ILE A O 1 +ATOM 493 C ? 14.976 27.816 32.125 1.00 11.28 ? 63 ILE A CB 1 +ATOM 494 C ? 15.717 26.519 32.431 1.00 10.60 ? 63 ILE A CG1 1 +ATOM 495 C ? 15.020 28.129 30.638 1.00 11.62 ? 63 ILE A CG2 1 +ATOM 496 C ? 15.126 25.293 31.720 1.00 13.40 ? 63 ILE A CD1 1 +ATOM 497 N ? 14.184 29.219 34.933 1.00 12.13 ? 64 ASN A N 1 +ATOM 498 C ? 13.824 29.083 36.343 1.00 14.79 ? 64 ASN A CA 1 +ATOM 499 C ? 12.451 28.441 36.375 1.00 13.29 ? 64 ASN A C 1 +ATOM 500 O ? 11.490 28.976 35.802 1.00 13.29 ? 64 ASN A O 1 +ATOM 501 C ? 13.732 30.450 37.054 1.00 16.87 ? 64 ASN A CB 1 +ATOM 502 C ? 15.079 31.089 37.279 1.00 20.91 ? 64 ASN A CG 1 +ATOM 503 O ? 15.775 30.764 38.238 1.00 22.91 ? 64 ASN A OD1 1 +ATOM 504 N ? 15.459 32.007 36.393 1.00 22.20 ? 64 ASN A ND2 1 +ATOM 505 N ? 12.347 27.301 37.044 1.00 12.90 ? 65 PHE A N 1 +ATOM 506 C ? 11.058 26.641 37.132 1.00 12.63 ? 65 PHE A CA 1 +ATOM 507 C ? 10.858 25.841 38.410 1.00 13.07 ? 65 PHE A C 1 +ATOM 508 O ? 11.811 25.531 39.121 1.00 12.50 ? 65 PHE A O 1 +ATOM 509 C ? 10.829 25.731 35.922 1.00 11.31 ? 65 PHE A CB 1 +ATOM 510 C ? 11.794 24.586 35.825 1.00 12.32 ? 65 PHE A CG 1 +ATOM 511 C ? 11.549 23.386 36.494 1.00 10.31 ? 65 PHE A CD1 1 +ATOM 512 C ? 12.947 24.706 35.070 1.00 11.23 ? 65 PHE A CD2 1 +ATOM 513 C ? 12.441 22.329 36.413 1.00 11.00 ? 65 PHE A CE1 1 +ATOM 514 C ? 13.847 23.645 34.984 1.00 11.69 ? 65 PHE A CE2 1 +ATOM 515 C ? 13.593 22.461 35.655 1.00 12.20 ? 65 PHE A CZ 1 +ATOM 516 N ? 9.599 25.560 38.713 1.00 13.15 ? 66 LYS A N 1 +ATOM 517 C ? 9.251 24.735 39.849 1.00 13.41 ? 66 LYS A CA 1 +ATOM 518 C ? 8.555 23.552 39.178 1.00 12.17 ? 66 LYS A C 1 +ATOM 519 O ? 7.763 23.747 38.251 1.00 12.93 ? 66 LYS A O 1 +ATOM 520 C ? 8.313 25.498 40.800 1.00 16.68 ? 66 LYS A CB 1 +ATOM 521 C ? 7.722 24.639 41.907 1.00 24.60 ? 66 LYS A CG 1 +ATOM 522 C ? 7.391 25.453 43.165 1.00 28.53 ? 66 LYS A CD 1 +ATOM 523 C ? 6.664 24.585 44.213 1.00 32.17 ? 66 LYS A CE 1 +ATOM 524 N ? 7.393 23.332 44.604 1.00 32.54 ? 66 LYS A NZ 1 +ATOM 525 N ? 8.918 22.329 39.562 1.00 11.82 ? 67 VAL A N 1 +ATOM 526 C ? 8.295 21.141 38.975 1.00 10.93 ? 67 VAL A CA 1 +ATOM 527 C ? 6.783 21.174 39.226 1.00 11.97 ? 67 VAL A C 1 +ATOM 528 O ? 6.343 21.480 40.342 1.00 13.54 ? 67 VAL A O 1 +ATOM 529 C ? 8.908 19.827 39.541 1.00 10.09 ? 67 VAL A CB 1 +ATOM 530 C ? 8.271 18.617 38.883 1.00 10.96 ? 67 VAL A CG1 1 +ATOM 531 C ? 10.410 19.808 39.320 1.00 10.21 ? 67 VAL A CG2 1 +ATOM 532 N ? 6.006 20.965 38.160 1.00 9.80 ? 68 GLY A N 1 +ATOM 533 C ? 4.557 20.962 38.265 1.00 9.33 ? 68 GLY A CA 1 +ATOM 534 C ? 3.887 22.298 38.031 1.00 10.60 ? 68 GLY A C 1 +ATOM 535 O ? 2.653 22.389 38.039 1.00 11.93 ? 68 GLY A O 1 +ATOM 536 N ? 4.688 23.337 37.809 1.00 11.12 ? 69 GLU A N 1 +ATOM 537 C ? 4.165 24.682 37.553 1.00 12.64 ? 69 GLU A CA 1 +ATOM 538 C ? 4.604 25.185 36.184 1.00 13.09 ? 69 GLU A C 1 +ATOM 539 O ? 5.774 25.107 35.820 1.00 12.17 ? 69 GLU A O 1 +ATOM 540 C ? 4.578 25.642 38.668 1.00 12.20 ? 69 GLU A CB 1 +ATOM 541 C ? 3.857 25.282 39.964 1.00 17.44 ? 69 GLU A CG 1 +ATOM 542 C ? 4.116 26.211 41.138 1.00 21.02 ? 69 GLU A CD 1 +ATOM 543 O ? 4.496 27.384 40.945 1.00 21.43 ? 69 GLU A OE1 1 +ATOM 544 O ? 3.902 25.753 42.282 1.00 23.44 ? 69 GLU A OE2 1 +ATOM 545 N ? 3.633 25.622 35.397 1.00 14.53 ? 70 GLU A N 1 +ATOM 546 C ? 3.912 26.102 34.059 1.00 15.80 ? 70 GLU A CA 1 +ATOM 547 C ? 4.816 27.329 34.007 1.00 13.72 ? 70 GLU A C 1 +ATOM 548 O ? 4.761 28.208 34.863 1.00 13.66 ? 70 GLU A O 1 +ATOM 549 C ? 2.606 26.359 33.320 1.00 19.99 ? 70 GLU A CB 1 +ATOM 550 C ? 2.814 26.634 31.851 1.00 28.23 ? 70 GLU A CG 1 +ATOM 551 C ? 1.518 26.678 31.097 1.00 32.73 ? 70 GLU A CD 1 +ATOM 552 O ? 0.975 25.589 30.789 1.00 35.76 ? 70 GLU A OE1 1 +ATOM 553 O ? 1.045 27.802 30.823 1.00 35.75 ? 70 GLU A OE2 1 +ATOM 554 N ? 5.713 27.340 33.028 1.00 12.80 ? 71 PHE A N 1 +ATOM 555 C ? 6.638 28.448 32.837 1.00 12.36 ? 71 PHE A CA 1 +ATOM 556 C ? 6.856 28.678 31.350 1.00 12.97 ? 71 PHE A C 1 +ATOM 557 O ? 6.382 27.917 30.516 1.00 12.54 ? 71 PHE A O 1 +ATOM 558 C ? 7.975 28.243 33.589 1.00 10.02 ? 71 PHE A CB 1 +ATOM 559 C ? 8.851 27.148 33.033 1.00 10.48 ? 71 PHE A CG 1 +ATOM 560 C ? 8.549 25.815 33.256 1.00 9.95 ? 71 PHE A CD1 1 +ATOM 561 C ? 10.006 27.459 32.331 1.00 9.29 ? 71 PHE A CD2 1 +ATOM 562 C ? 9.380 24.811 32.793 1.00 9.74 ? 71 PHE A CE1 1 +ATOM 563 C ? 10.832 26.464 31.868 1.00 9.51 ? 71 PHE A CE2 1 +ATOM 564 C ? 10.518 25.136 32.102 1.00 8.47 ? 71 PHE A CZ 1 +ATOM 565 N ? 7.581 29.733 31.028 1.00 15.04 ? 72 GLU A N 1 +ATOM 566 C ? 7.826 30.063 29.644 1.00 17.19 ? 72 GLU A CA 1 +ATOM 567 C ? 9.323 30.036 29.357 1.00 15.53 ? 72 GLU A C 1 +ATOM 568 O ? 10.130 30.511 30.158 1.00 16.16 ? 72 GLU A O 1 +ATOM 569 C ? 7.248 31.448 29.379 1.00 22.03 ? 72 GLU A CB 1 +ATOM 570 C ? 6.700 31.658 28.002 1.00 30.80 ? 72 GLU A CG 1 +ATOM 571 C ? 6.157 33.060 27.827 1.00 34.75 ? 72 GLU A CD 1 +ATOM 572 O ? 5.014 33.309 28.276 1.00 35.88 ? 72 GLU A OE1 1 +ATOM 573 O ? 6.885 33.912 27.255 1.00 38.91 ? 72 GLU A OE2 1 +ATOM 574 N ? 9.691 29.378 28.263 1.00 13.46 ? 73 GLU A N 1 +ATOM 575 C ? 11.088 29.302 27.836 1.00 13.89 ? 73 GLU A CA 1 +ATOM 576 C ? 11.083 29.318 26.301 1.00 13.70 ? 73 GLU A C 1 +ATOM 577 O ? 10.159 29.859 25.690 1.00 13.63 ? 73 GLU A O 1 +ATOM 578 C ? 11.780 28.032 28.379 1.00 12.63 ? 73 GLU A CB 1 +ATOM 579 C ? 11.145 26.706 27.986 1.00 10.55 ? 73 GLU A CG 1 +ATOM 580 C ? 11.997 25.499 28.366 1.00 8.94 ? 73 GLU A CD 1 +ATOM 581 O ? 13.191 25.650 28.642 1.00 12.29 ? 73 GLU A OE1 1 +ATOM 582 O ? 11.485 24.374 28.363 1.00 10.37 ? 73 GLU A OE2 1 +ATOM 583 N ? 12.115 28.751 25.685 1.00 13.09 ? 74 GLN A N 1 +ATOM 584 C ? 12.187 28.691 24.239 1.00 13.16 ? 74 GLN A CA 1 +ATOM 585 C ? 12.618 27.315 23.806 1.00 12.86 ? 74 GLN A C 1 +ATOM 586 O ? 13.290 26.596 24.552 1.00 13.17 ? 74 GLN A O 1 +ATOM 587 C ? 13.218 29.685 23.706 1.00 15.91 ? 74 GLN A CB 1 +ATOM 588 C ? 12.803 31.133 23.779 1.00 19.68 ? 74 GLN A CG 1 +ATOM 589 C ? 13.827 32.066 23.159 1.00 21.00 ? 74 GLN A CD 1 +ATOM 590 O ? 15.010 31.730 23.024 1.00 22.37 ? 74 GLN A OE1 1 +ATOM 591 N ? 13.373 33.247 22.774 1.00 24.07 ? 74 GLN A NE2 1 +ATOM 592 N ? 12.229 26.935 22.600 1.00 10.98 ? 75 THR A N 1 +ATOM 593 C ? 12.664 25.656 22.056 1.00 11.83 ? 75 THR A CA 1 +ATOM 594 C ? 14.162 25.828 21.729 1.00 11.24 ? 75 THR A C 1 +ATOM 595 O ? 14.681 26.951 21.764 1.00 9.95 ? 75 THR A O 1 +ATOM 596 C ? 11.895 25.325 20.757 1.00 11.93 ? 75 THR A CB 1 +ATOM 597 O ? 12.123 26.366 19.795 1.00 13.31 ? 75 THR A OG1 1 +ATOM 598 C ? 10.396 25.202 21.042 1.00 13.29 ? 75 THR A CG2 1 +ATOM 599 N ? 14.841 24.731 21.377 1.00 13.77 ? 76 VAL A N 1 +ATOM 600 C ? 16.278 24.762 21.049 1.00 14.39 ? 76 VAL A CA 1 +ATOM 601 C ? 16.612 25.734 19.914 1.00 12.97 ? 76 VAL A C 1 +ATOM 602 O ? 17.639 26.407 19.956 1.00 13.75 ? 76 VAL A O 1 +ATOM 603 C ? 16.827 23.351 20.680 1.00 15.44 ? 76 VAL A CB 1 +ATOM 604 C ? 18.332 23.314 20.844 1.00 17.74 ? 76 VAL A CG1 1 +ATOM 605 C ? 16.218 22.293 21.548 1.00 19.99 ? 76 VAL A CG2 1 +ATOM 606 N ? 15.730 25.824 18.921 1.00 13.67 ? 77 ASP A N 1 +ATOM 607 C ? 15.933 26.727 17.789 1.00 14.47 ? 77 ASP A CA 1 +ATOM 608 C ? 15.486 28.172 18.061 1.00 15.23 ? 77 ASP A C 1 +ATOM 609 O ? 15.461 29.002 17.153 1.00 14.90 ? 77 ASP A O 1 +ATOM 610 C ? 15.301 26.158 16.503 1.00 15.63 ? 77 ASP A CB 1 +ATOM 611 C ? 13.790 26.007 16.585 1.00 15.92 ? 77 ASP A CG 1 +ATOM 612 O ? 13.260 25.470 17.586 1.00 14.64 ? 77 ASP A OD1 1 +ATOM 613 O ? 13.123 26.409 15.613 1.00 17.79 ? 77 ASP A OD2 1 +ATOM 614 N ? 15.095 28.445 19.312 1.00 15.17 ? 78 GLY A N 1 +ATOM 615 C ? 14.709 29.790 19.726 1.00 15.90 ? 78 GLY A CA 1 +ATOM 616 C ? 13.268 30.281 19.701 1.00 16.89 ? 78 GLY A C 1 +ATOM 617 O ? 13.038 31.489 19.790 1.00 19.37 ? 78 GLY A O 1 +ATOM 618 N ? 12.292 29.389 19.620 1.00 16.76 ? 79 ARG A N 1 +ATOM 619 C ? 10.896 29.822 19.587 1.00 18.08 ? 79 ARG A CA 1 +ATOM 620 C ? 10.229 29.768 20.961 1.00 16.55 ? 79 ARG A C 1 +ATOM 621 O ? 10.379 28.787 21.680 1.00 16.57 ? 79 ARG A O 1 +ATOM 622 C ? 10.112 28.961 18.604 1.00 20.74 ? 79 ARG A CB 1 +ATOM 623 C ? 10.667 28.997 17.194 1.00 25.89 ? 79 ARG A CG 1 +ATOM 624 C ? 9.986 27.976 16.310 1.00 29.77 ? 79 ARG A CD 1 +ATOM 625 N ? 10.144 26.626 16.842 1.00 34.52 ? 79 ARG A NE 1 +ATOM 626 C ? 10.128 25.516 16.109 1.00 35.90 ? 79 ARG A CZ 1 +ATOM 627 N ? 9.971 25.580 14.789 1.00 37.70 ? 79 ARG A NH1 1 +ATOM 628 N ? 10.266 24.337 16.702 1.00 35.58 ? 79 ARG A NH2 1 +ATOM 629 N ? 9.501 30.830 21.352 1.00 15.98 ? 80 PRO A N 1 +ATOM 630 C ? 8.819 30.867 22.651 1.00 15.47 ? 80 PRO A CA 1 +ATOM 631 C ? 7.825 29.725 22.833 1.00 14.23 ? 80 PRO A C 1 +ATOM 632 O ? 7.058 29.393 21.926 1.00 14.56 ? 80 PRO A O 1 +ATOM 633 C ? 8.100 32.220 22.628 1.00 15.48 ? 80 PRO A CB 1 +ATOM 634 C ? 9.010 33.057 21.846 1.00 18.18 ? 80 PRO A CG 1 +ATOM 635 C ? 9.418 32.145 20.696 1.00 17.08 ? 80 PRO A CD 1 +ATOM 636 N ? 7.817 29.148 24.028 1.00 13.52 ? 81 CYS A N 1 +ATOM 637 C ? 6.914 28.055 24.331 1.00 12.41 ? 81 CYS A CA 1 +ATOM 638 C ? 6.548 28.054 25.811 1.00 12.52 ? 81 CYS A C 1 +ATOM 639 O ? 7.202 28.718 26.624 1.00 11.74 ? 81 CYS A O 1 +ATOM 640 C ? 7.563 26.705 23.950 1.00 11.59 ? 81 CYS A CB 1 +ATOM 641 S ? 9.063 26.255 24.894 1.00 12.86 ? 81 CYS A SG 1 +ATOM 642 N ? 5.448 27.379 26.121 1.00 13.86 ? 82 LYS A N 1 +ATOM 643 C ? 4.988 27.197 27.492 1.00 14.38 ? 82 LYS A CA 1 +ATOM 644 C ? 5.436 25.779 27.839 1.00 13.51 ? 82 LYS A C 1 +ATOM 645 O ? 5.227 24.842 27.063 1.00 12.69 ? 82 LYS A O 1 +ATOM 646 C ? 3.473 27.299 27.589 1.00 18.36 ? 82 LYS A CB 1 +ATOM 647 C ? 2.940 28.716 27.584 1.00 26.02 ? 82 LYS A CG 1 +ATOM 648 C ? 3.353 29.506 28.826 1.00 31.13 ? 82 LYS A CD 1 +ATOM 649 C ? 2.686 30.894 28.832 1.00 35.39 ? 82 LYS A CE 1 +ATOM 650 N ? 2.868 31.652 30.120 1.00 37.63 ? 82 LYS A NZ 1 +ATOM 651 N ? 6.110 25.638 28.974 1.00 11.15 ? 83 SER A N 1 +ATOM 652 C ? 6.624 24.352 29.397 1.00 10.10 ? 83 SER A CA 1 +ATOM 653 C ? 6.083 23.931 30.752 1.00 11.16 ? 83 SER A C 1 +ATOM 654 O ? 5.721 24.769 31.575 1.00 10.21 ? 83 SER A O 1 +ATOM 655 C ? 8.149 24.418 29.446 1.00 10.30 ? 83 SER A CB 1 +ATOM 656 O ? 8.686 24.518 28.132 1.00 11.50 ? 83 SER A OG 1 +ATOM 657 N ? 6.028 22.620 30.954 1.00 11.17 ? 84 LEU A N 1 +ATOM 658 C ? 5.557 22.016 32.192 1.00 11.84 ? 84 LEU A CA 1 +ATOM 659 C ? 6.427 20.793 32.470 1.00 10.42 ? 84 LEU A C 1 +ATOM 660 O ? 6.444 19.846 31.684 1.00 11.20 ? 84 LEU A O 1 +ATOM 661 C ? 4.091 21.576 32.067 1.00 13.44 ? 84 LEU A CB 1 +ATOM 662 C ? 3.552 20.784 33.270 1.00 15.74 ? 84 LEU A CG 1 +ATOM 663 C ? 3.515 21.683 34.484 1.00 16.96 ? 84 LEU A CD1 1 +ATOM 664 C ? 2.178 20.231 32.982 1.00 18.76 ? 84 LEU A CD2 1 +ATOM 665 N ? 7.146 20.828 33.589 1.00 9.60 ? 85 VAL A N 1 +ATOM 666 C ? 8.028 19.738 34.006 1.00 9.50 ? 85 VAL A CA 1 +ATOM 667 C ? 7.344 18.878 35.082 1.00 9.74 ? 85 VAL A C 1 +ATOM 668 O ? 6.680 19.404 35.985 1.00 9.28 ? 85 VAL A O 1 +ATOM 669 C ? 9.384 20.291 34.598 1.00 8.89 ? 85 VAL A CB 1 +ATOM 670 C ? 10.327 19.140 34.970 1.00 8.20 ? 85 VAL A CG1 1 +ATOM 671 C ? 10.062 21.227 33.612 1.00 8.48 ? 85 VAL A CG2 1 +ATOM 672 N ? 7.504 17.563 34.971 1.00 9.96 ? 86 LYS A N 1 +ATOM 673 C ? 6.946 16.621 35.945 1.00 11.92 ? 86 LYS A CA 1 +ATOM 674 C ? 8.003 15.558 36.247 1.00 11.88 ? 86 LYS A C 1 +ATOM 675 O ? 8.917 15.340 35.453 1.00 11.00 ? 86 LYS A O 1 +ATOM 676 C ? 5.700 15.911 35.385 1.00 12.40 ? 86 LYS A CB 1 +ATOM 677 C ? 4.538 16.819 35.058 1.00 16.01 ? 86 LYS A CG 1 +ATOM 678 C ? 3.333 16.017 34.559 1.00 21.36 ? 86 LYS A CD 1 +ATOM 679 C ? 2.140 16.939 34.345 1.00 23.23 ? 86 LYS A CE 1 +ATOM 680 N ? 0.919 16.212 33.929 1.00 28.41 ? 86 LYS A NZ 1 +ATOM 681 N ? 7.868 14.889 37.386 1.00 10.75 ? 87 TRP A N 1 +ATOM 682 C ? 8.775 13.811 37.738 1.00 9.53 ? 87 TRP A CA 1 +ATOM 683 C ? 8.238 12.559 37.052 1.00 9.89 ? 87 TRP A C 1 +ATOM 684 O ? 7.144 12.107 37.370 1.00 11.80 ? 87 TRP A O 1 +ATOM 685 C ? 8.791 13.569 39.268 1.00 8.76 ? 87 TRP A CB 1 +ATOM 686 C ? 9.494 14.641 40.062 1.00 8.86 ? 87 TRP A CG 1 +ATOM 687 C ? 8.923 15.525 40.939 1.00 8.80 ? 87 TRP A CD1 1 +ATOM 688 C ? 10.889 14.990 39.992 1.00 9.42 ? 87 TRP A CD2 1 +ATOM 689 N ? 9.872 16.410 41.400 1.00 8.01 ? 87 TRP A NE1 1 +ATOM 690 C ? 11.086 16.103 40.835 1.00 10.85 ? 87 TRP A CE2 1 +ATOM 691 C ? 11.985 14.475 39.283 1.00 9.60 ? 87 TRP A CE3 1 +ATOM 692 C ? 12.340 16.716 40.994 1.00 11.45 ? 87 TRP A CZ2 1 +ATOM 693 C ? 13.230 15.084 39.438 1.00 10.72 ? 87 TRP A CZ3 1 +ATOM 694 C ? 13.395 16.192 40.289 1.00 11.78 ? 87 TRP A CH2 1 +ATOM 695 N ? 8.954 12.040 36.064 1.00 9.93 ? 88 GLU A N 1 +ATOM 696 C ? 8.526 10.807 35.416 1.00 11.30 ? 88 GLU A CA 1 +ATOM 697 C ? 8.826 9.726 36.448 1.00 11.75 ? 88 GLU A C 1 +ATOM 698 O ? 8.068 8.784 36.623 1.00 12.78 ? 88 GLU A O 1 +ATOM 699 C ? 9.337 10.541 34.156 1.00 13.50 ? 88 GLU A CB 1 +ATOM 700 C ? 8.917 9.261 33.454 1.00 18.67 ? 88 GLU A CG 1 +ATOM 701 C ? 9.756 8.958 32.226 1.00 23.49 ? 88 GLU A CD 1 +ATOM 702 O ? 9.581 9.650 31.205 1.00 26.53 ? 88 GLU A OE1 1 +ATOM 703 O ? 10.587 8.025 32.276 1.00 26.54 ? 88 GLU A OE2 1 +ATOM 704 N ? 9.972 9.870 37.103 1.00 11.49 ? 89 SER A N 1 +ATOM 705 C ? 10.402 8.954 38.158 1.00 11.10 ? 89 SER A CA 1 +ATOM 706 C ? 11.206 9.776 39.163 1.00 11.14 ? 89 SER A C 1 +ATOM 707 O ? 11.397 10.983 38.979 1.00 9.92 ? 89 SER A O 1 +ATOM 708 C ? 11.221 7.778 37.604 1.00 12.43 ? 89 SER A CB 1 +ATOM 709 O ? 12.396 8.215 36.947 1.00 14.39 ? 89 SER A OG 1 +ATOM 710 N ? 11.674 9.130 40.227 1.00 10.17 ? 90 GLU A N 1 +ATOM 711 C ? 12.433 9.826 41.254 1.00 10.83 ? 90 GLU A CA 1 +ATOM 712 C ? 13.657 10.629 40.772 1.00 9.86 ? 90 GLU A C 1 +ATOM 713 O ? 13.932 11.715 41.289 1.00 10.30 ? 90 GLU A O 1 +ATOM 714 C ? 12.858 8.846 42.348 1.00 11.92 ? 90 GLU A CB 1 +ATOM 715 C ? 13.536 9.572 43.487 1.00 16.53 ? 90 GLU A CG 1 +ATOM 716 C ? 13.912 8.671 44.644 1.00 19.80 ? 90 GLU A CD 1 +ATOM 717 O ? 14.122 7.464 44.426 1.00 21.18 ? 90 GLU A OE1 1 +ATOM 718 O ? 14.012 9.187 45.774 1.00 22.91 ? 90 GLU A OE2 1 +ATOM 719 N ? 14.376 10.102 39.783 1.00 8.79 ? 91 ASN A N 1 +ATOM 720 C ? 15.578 10.767 39.274 1.00 10.50 ? 91 ASN A CA 1 +ATOM 721 C ? 15.455 11.289 37.855 1.00 9.69 ? 91 ASN A C 1 +ATOM 722 O ? 16.467 11.627 37.246 1.00 7.10 ? 91 ASN A O 1 +ATOM 723 C ? 16.760 9.798 39.305 1.00 14.33 ? 91 ASN A CB 1 +ATOM 724 C ? 17.064 9.307 40.693 1.00 17.71 ? 91 ASN A CG 1 +ATOM 725 O ? 17.445 10.087 41.560 1.00 20.87 ? 91 ASN A OD1 1 +ATOM 726 N ? 16.855 8.016 40.928 1.00 19.39 ? 91 ASN A ND2 1 +ATOM 727 N ? 14.230 11.387 37.352 1.00 8.60 ? 92 LYS A N 1 +ATOM 728 C ? 14.016 11.835 35.981 1.00 8.88 ? 92 LYS A CA 1 +ATOM 729 C ? 12.861 12.812 35.807 1.00 8.61 ? 92 LYS A C 1 +ATOM 730 O ? 11.721 12.511 36.168 1.00 8.95 ? 92 LYS A O 1 +ATOM 731 C ? 13.781 10.626 35.078 1.00 9.10 ? 92 LYS A CB 1 +ATOM 732 C ? 13.566 10.996 33.618 1.00 11.95 ? 92 LYS A CG 1 +ATOM 733 C ? 13.467 9.762 32.759 1.00 14.04 ? 92 LYS A CD 1 +ATOM 734 C ? 13.333 10.124 31.299 1.00 16.33 ? 92 LYS A CE 1 +ATOM 735 N ? 13.129 8.884 30.506 1.00 17.37 ? 92 LYS A NZ 1 +ATOM 736 N ? 13.172 13.988 35.268 1.00 7.58 ? 93 MET A N 1 +ATOM 737 C ? 12.159 14.985 34.995 1.00 8.21 ? 93 MET A CA 1 +ATOM 738 C ? 11.915 15.038 33.496 1.00 9.18 ? 93 MET A C 1 +ATOM 739 O ? 12.833 14.838 32.690 1.00 7.74 ? 93 MET A O 1 +ATOM 740 C ? 12.565 16.359 35.523 1.00 9.68 ? 93 MET A CB 1 +ATOM 741 C ? 13.826 16.925 34.937 1.00 13.16 ? 93 MET A CG 1 +ATOM 742 S ? 14.238 18.543 35.628 1.00 17.49 ? 93 MET A SD 1 +ATOM 743 C ? 15.009 18.106 37.076 1.00 18.53 ? 93 MET A CE 1 +ATOM 744 N ? 10.658 15.239 33.128 1.00 9.48 ? 94 VAL A N 1 +ATOM 745 C ? 10.266 15.334 31.726 1.00 9.55 ? 94 VAL A CA 1 +ATOM 746 C ? 9.516 16.639 31.528 1.00 10.10 ? 94 VAL A C 1 +ATOM 747 O ? 8.683 17.024 32.364 1.00 9.47 ? 94 VAL A O 1 +ATOM 748 C ? 9.371 14.164 31.315 1.00 11.05 ? 94 VAL A CB 1 +ATOM 749 C ? 8.878 14.354 29.878 1.00 12.88 ? 94 VAL A CG1 1 +ATOM 750 C ? 10.147 12.866 31.420 1.00 14.00 ? 94 VAL A CG2 1 +ATOM 751 N ? 9.802 17.312 30.413 1.00 9.49 ? 95 CYS A N 1 +ATOM 752 C ? 9.169 18.582 30.094 1.00 8.82 ? 95 CYS A CA 1 +ATOM 753 C ? 8.431 18.559 28.758 1.00 11.70 ? 95 CYS A C 1 +ATOM 754 O ? 9.014 18.215 27.723 1.00 12.29 ? 95 CYS A O 1 +ATOM 755 C ? 10.229 19.679 30.059 1.00 8.79 ? 95 CYS A CB 1 +ATOM 756 S ? 9.620 21.322 29.690 1.00 10.97 ? 95 CYS A SG 1 +ATOM 757 N ? 7.149 18.902 28.791 1.00 10.87 ? 96 GLU A N 1 +ATOM 758 C ? 6.342 18.962 27.587 1.00 14.78 ? 96 GLU A CA 1 +ATOM 759 C ? 6.267 20.439 27.182 1.00 13.83 ? 96 GLU A C 1 +ATOM 760 O ? 6.044 21.311 28.030 1.00 12.79 ? 96 GLU A O 1 +ATOM 761 C ? 4.957 18.397 27.885 1.00 20.21 ? 96 GLU A CB 1 +ATOM 762 C ? 3.981 18.432 26.726 1.00 32.46 ? 96 GLU A CG 1 +ATOM 763 C ? 2.646 17.765 27.065 1.00 38.97 ? 96 GLU A CD 1 +ATOM 764 O ? 2.053 18.108 28.128 1.00 42.61 ? 96 GLU A OE1 1 +ATOM 765 O ? 2.201 16.892 26.271 1.00 42.17 ? 96 GLU A OE2 1 +ATOM 766 N ? 6.513 20.725 25.903 1.00 13.39 ? 97 GLN A N 1 +ATOM 767 C ? 6.489 22.100 25.402 1.00 13.55 ? 97 GLN A CA 1 +ATOM 768 C ? 5.357 22.334 24.400 1.00 15.88 ? 97 GLN A C 1 +ATOM 769 O ? 5.013 21.455 23.591 1.00 16.25 ? 97 GLN A O 1 +ATOM 770 C ? 7.823 22.465 24.747 1.00 12.20 ? 97 GLN A CB 1 +ATOM 771 C ? 9.033 22.324 25.650 1.00 12.55 ? 97 GLN A CG 1 +ATOM 772 C ? 10.321 22.613 24.927 1.00 14.20 ? 97 GLN A CD 1 +ATOM 773 O ? 10.478 22.288 23.749 1.00 12.94 ? 97 GLN A OE1 1 +ATOM 774 N ? 11.260 23.235 25.627 1.00 14.75 ? 97 GLN A NE2 1 +ATOM 775 N ? 4.801 23.541 24.450 1.00 17.30 ? 98 LYS A N 1 +ATOM 776 C ? 3.696 23.952 23.582 1.00 19.78 ? 98 LYS A CA 1 +ATOM 777 C ? 3.990 25.340 23.019 1.00 18.56 ? 98 LYS A C 1 +ATOM 778 O ? 4.162 26.293 23.771 1.00 17.70 ? 98 LYS A O 1 +ATOM 779 C ? 2.389 23.953 24.389 1.00 23.30 ? 98 LYS A CB 1 +ATOM 780 C ? 1.294 24.857 23.867 1.00 30.94 ? 98 LYS A CG 1 +ATOM 781 C ? 0.210 25.047 24.934 1.00 37.10 ? 98 LYS A CD 1 +ATOM 782 C ? -0.849 26.072 24.520 1.00 39.73 ? 98 LYS A CE 1 +ATOM 783 N ? -0.326 27.476 24.541 1.00 42.46 ? 98 LYS A NZ 1 +ATOM 784 N ? 4.073 25.445 21.696 1.00 19.35 ? 99 LEU A N 1 +ATOM 785 C ? 4.357 26.721 21.041 1.00 21.32 ? 99 LEU A CA 1 +ATOM 786 C ? 3.307 27.770 21.351 1.00 22.86 ? 99 LEU A C 1 +ATOM 787 O ? 2.108 27.496 21.261 1.00 23.41 ? 99 LEU A O 1 +ATOM 788 C ? 4.466 26.542 19.526 1.00 22.09 ? 99 LEU A CB 1 +ATOM 789 C ? 5.692 25.792 18.997 1.00 22.72 ? 99 LEU A CG 1 +ATOM 790 C ? 5.585 25.639 17.490 1.00 23.04 ? 99 LEU A CD1 1 +ATOM 791 C ? 6.951 26.548 19.372 1.00 23.61 ? 99 LEU A CD2 1 +ATOM 792 N ? 3.767 28.962 21.722 1.00 24.11 ? 100 LEU A N 1 +ATOM 793 C ? 2.879 30.070 22.051 1.00 27.59 ? 100 LEU A CA 1 +ATOM 794 C ? 2.130 30.545 20.815 1.00 30.94 ? 100 LEU A C 1 +ATOM 795 O ? 0.951 30.908 20.877 1.00 31.34 ? 100 LEU A O 1 +ATOM 796 C ? 3.680 31.227 22.640 1.00 25.50 ? 100 LEU A CB 1 +ATOM 797 C ? 4.254 30.947 24.020 1.00 24.80 ? 100 LEU A CG 1 +ATOM 798 C ? 4.960 32.171 24.542 1.00 26.59 ? 100 LEU A CD1 1 +ATOM 799 C ? 3.141 30.554 24.935 1.00 24.80 ? 100 LEU A CD2 1 +ATOM 800 N ? 2.835 30.531 19.689 1.00 34.60 ? 101 LYS A N 1 +ATOM 801 C ? 2.282 30.961 18.413 1.00 37.81 ? 101 LYS A CA 1 +ATOM 802 C ? 2.847 30.088 17.292 1.00 37.39 ? 101 LYS A C 1 +ATOM 803 O ? 4.019 29.687 17.319 1.00 37.22 ? 101 LYS A O 1 +ATOM 804 C ? 2.653 32.429 18.147 1.00 40.57 ? 101 LYS A CB 1 +ATOM 805 C ? 2.182 33.426 19.212 1.00 45.13 ? 101 LYS A CG 1 +ATOM 806 C ? 2.955 34.741 19.125 1.00 48.57 ? 101 LYS A CD 1 +ATOM 807 C ? 4.479 34.527 19.248 1.00 51.31 ? 101 LYS A CE 1 +ATOM 808 N ? 4.917 33.952 20.559 1.00 51.14 ? 101 LYS A NZ 1 +ATOM 809 N ? 1.997 29.786 16.318 1.00 37.21 ? 102 GLY A N 1 +ATOM 810 C ? 2.423 28.993 15.184 1.00 36.82 ? 102 GLY A CA 1 +ATOM 811 C ? 2.333 27.494 15.344 1.00 36.36 ? 102 GLY A C 1 +ATOM 812 O ? 1.690 26.977 16.265 1.00 35.74 ? 102 GLY A O 1 +ATOM 813 N ? 2.954 26.803 14.395 1.00 35.74 ? 103 GLU A N 1 +ATOM 814 C ? 2.988 25.348 14.377 1.00 35.50 ? 103 GLU A CA 1 +ATOM 815 C ? 4.418 24.880 14.140 1.00 31.92 ? 103 GLU A C 1 +ATOM 816 O ? 5.281 25.654 13.723 1.00 31.61 ? 103 GLU A O 1 +ATOM 817 C ? 2.077 24.784 13.274 1.00 39.37 ? 103 GLU A CB 1 +ATOM 818 C ? 0.652 24.422 13.712 1.00 45.52 ? 103 GLU A CG 1 +ATOM 819 C ? -0.383 25.503 13.395 1.00 50.23 ? 103 GLU A CD 1 +ATOM 820 O ? -0.130 26.346 12.499 1.00 53.12 ? 103 GLU A OE1 1 +ATOM 821 O ? -1.464 25.500 14.036 1.00 52.16 ? 103 GLU A OE2 1 +ATOM 822 N ? 4.653 23.604 14.414 1.00 28.97 ? 104 GLY A N 1 +ATOM 823 C ? 5.967 23.024 14.231 1.00 25.41 ? 104 GLY A CA 1 +ATOM 824 C ? 6.012 21.648 14.863 1.00 22.09 ? 104 GLY A C 1 +ATOM 825 O ? 4.987 21.160 15.347 1.00 21.89 ? 104 GLY A O 1 +ATOM 826 N ? 7.176 20.976 14.832 1.00 19.50 ? 105 PRO A N 1 +ATOM 827 C ? 7.338 19.640 15.418 1.00 17.92 ? 105 PRO A CA 1 +ATOM 828 C ? 7.020 19.664 16.914 1.00 15.61 ? 105 PRO A C 1 +ATOM 829 O ? 7.170 20.696 17.567 1.00 14.42 ? 105 PRO A O 1 +ATOM 830 C ? 8.828 19.348 15.202 1.00 18.86 ? 105 PRO A CB 1 +ATOM 831 C ? 9.188 20.164 14.005 1.00 18.76 ? 105 PRO A CG 1 +ATOM 832 C ? 8.423 21.440 14.199 1.00 18.40 ? 105 PRO A CD 1 +ATOM 833 N ? 6.552 18.541 17.444 1.00 16.02 ? 106 LYS A N 1 +ATOM 834 C ? 6.255 18.453 18.868 1.00 16.93 ? 106 LYS A CA 1 +ATOM 835 C ? 7.609 18.305 19.554 1.00 15.49 ? 106 LYS A C 1 +ATOM 836 O ? 8.397 17.437 19.183 1.00 14.76 ? 106 LYS A O 1 +ATOM 837 C ? 5.387 17.229 19.174 1.00 20.98 ? 106 LYS A CB 1 +ATOM 838 C ? 5.015 17.097 20.662 1.00 27.98 ? 106 LYS A CG 1 +ATOM 839 C ? 4.463 18.433 21.229 1.00 33.23 ? 106 LYS A CD 1 +ATOM 840 C ? 4.250 18.417 22.764 1.00 35.21 ? 106 LYS A CE 1 +ATOM 841 N ? 5.519 18.251 23.566 1.00 33.75 ? 106 LYS A NZ 1 +ATOM 842 N ? 7.907 19.167 20.515 1.00 13.91 ? 107 THR A N 1 +ATOM 843 C ? 9.203 19.086 21.190 1.00 12.14 ? 107 THR A CA 1 +ATOM 844 C ? 9.083 18.819 22.681 1.00 11.66 ? 107 THR A C 1 +ATOM 845 O ? 8.061 19.120 23.295 1.00 10.59 ? 107 THR A O 1 +ATOM 846 C ? 10.012 20.382 21.016 1.00 12.37 ? 107 THR A CB 1 +ATOM 847 O ? 9.263 21.480 21.547 1.00 12.36 ? 107 THR A OG1 1 +ATOM 848 C ? 10.327 20.643 19.544 1.00 12.62 ? 107 THR A CG2 1 +ATOM 849 N ? 10.140 18.249 23.250 1.00 10.16 ? 108 SER A N 1 +ATOM 850 C ? 10.192 17.975 24.681 1.00 9.98 ? 108 SER A CA 1 +ATOM 851 C ? 11.649 17.774 25.081 1.00 9.90 ? 108 SER A C 1 +ATOM 852 O ? 12.549 17.774 24.227 1.00 8.48 ? 108 SER A O 1 +ATOM 853 C ? 9.370 16.729 25.024 1.00 9.84 ? 108 SER A CB 1 +ATOM 854 O ? 9.844 15.601 24.313 1.00 13.87 ? 108 SER A OG 1 +ATOM 855 N ? 11.890 17.708 26.386 1.00 7.96 ? 109 TRP A N 1 +ATOM 856 C ? 13.233 17.446 26.894 1.00 7.85 ? 109 TRP A CA 1 +ATOM 857 C ? 13.109 16.693 28.209 1.00 7.56 ? 109 TRP A C 1 +ATOM 858 O ? 12.053 16.728 28.837 1.00 8.14 ? 109 TRP A O 1 +ATOM 859 C ? 14.094 18.722 27.051 1.00 8.25 ? 109 TRP A CB 1 +ATOM 860 C ? 13.627 19.829 28.007 1.00 8.07 ? 109 TRP A CG 1 +ATOM 861 C ? 13.120 21.046 27.648 1.00 9.28 ? 109 TRP A CD1 1 +ATOM 862 C ? 13.745 19.865 29.450 1.00 9.31 ? 109 TRP A CD2 1 +ATOM 863 N ? 12.929 21.836 28.760 1.00 9.69 ? 109 TRP A NE1 1 +ATOM 864 C ? 13.306 21.136 29.878 1.00 9.04 ? 109 TRP A CE2 1 +ATOM 865 C ? 14.186 18.939 30.416 1.00 9.92 ? 109 TRP A CE3 1 +ATOM 866 C ? 13.286 21.515 31.228 1.00 9.72 ? 109 TRP A CZ2 1 +ATOM 867 C ? 14.163 19.316 31.758 1.00 10.25 ? 109 TRP A CZ3 1 +ATOM 868 C ? 13.717 20.593 32.149 1.00 10.11 ? 109 TRP A CH2 1 +ATOM 869 N ? 14.136 15.924 28.549 1.00 7.39 ? 110 THR A N 1 +ATOM 870 C ? 14.168 15.176 29.808 1.00 6.23 ? 110 THR A CA 1 +ATOM 871 C ? 15.577 15.334 30.395 1.00 7.40 ? 110 THR A C 1 +ATOM 872 O ? 16.558 15.563 29.652 1.00 6.43 ? 110 THR A O 1 +ATOM 873 C ? 13.887 13.633 29.626 1.00 7.17 ? 110 THR A CB 1 +ATOM 874 O ? 15.000 13.002 28.973 1.00 7.49 ? 110 THR A OG1 1 +ATOM 875 C ? 12.616 13.377 28.803 1.00 6.64 ? 110 THR A CG2 1 +ATOM 876 N ? 15.669 15.293 31.727 1.00 6.72 ? 111 ARG A N 1 +ATOM 877 C ? 16.966 15.356 32.425 1.00 6.27 ? 111 ARG A CA 1 +ATOM 878 C ? 16.924 14.287 33.483 1.00 7.89 ? 111 ARG A C 1 +ATOM 879 O ? 15.928 14.156 34.193 1.00 8.35 ? 111 ARG A O 1 +ATOM 880 C ? 17.240 16.722 33.068 1.00 6.20 ? 111 ARG A CB 1 +ATOM 881 C ? 17.703 17.765 32.060 1.00 7.38 ? 111 ARG A CG 1 +ATOM 882 C ? 18.100 19.072 32.727 1.00 8.70 ? 111 ARG A CD 1 +ATOM 883 N ? 18.783 19.965 31.784 1.00 9.83 ? 111 ARG A NE 1 +ATOM 884 C ? 18.158 20.804 30.963 1.00 10.23 ? 111 ARG A CZ 1 +ATOM 885 N ? 16.840 20.869 30.966 1.00 10.89 ? 111 ARG A NH1 1 +ATOM 886 N ? 18.847 21.590 30.144 1.00 11.56 ? 111 ARG A NH2 1 +ATOM 887 N ? 17.957 13.464 33.534 1.00 7.64 ? 112 GLU A N 1 +ATOM 888 C ? 17.977 12.402 34.527 1.00 10.31 ? 112 GLU A CA 1 +ATOM 889 C ? 19.356 12.142 35.113 1.00 9.93 ? 112 GLU A C 1 +ATOM 890 O ? 20.367 12.273 34.425 1.00 7.92 ? 112 GLU A O 1 +ATOM 891 C ? 17.401 11.118 33.940 1.00 14.05 ? 112 GLU A CB 1 +ATOM 892 C ? 18.213 10.489 32.836 1.00 20.37 ? 112 GLU A CG 1 +ATOM 893 C ? 17.484 9.325 32.177 1.00 25.09 ? 112 GLU A CD 1 +ATOM 894 O ? 17.223 8.308 32.883 1.00 22.36 ? 112 GLU A OE1 1 +ATOM 895 O ? 17.175 9.443 30.955 1.00 25.10 ? 112 GLU A OE2 1 +ATOM 896 N ? 19.387 11.816 36.401 1.00 8.96 ? 113 LEU A N 1 +ATOM 897 C ? 20.634 11.503 37.091 1.00 12.04 ? 113 LEU A CA 1 +ATOM 898 C ? 20.789 9.991 37.081 1.00 12.06 ? 113 LEU A C 1 +ATOM 899 O ? 19.906 9.270 37.559 1.00 12.08 ? 113 LEU A O 1 +ATOM 900 C ? 20.575 11.983 38.532 1.00 14.38 ? 113 LEU A CB 1 +ATOM 901 C ? 20.768 13.465 38.799 1.00 17.46 ? 113 LEU A CG 1 +ATOM 902 C ? 20.709 13.656 40.298 1.00 19.61 ? 113 LEU A CD1 1 +ATOM 903 C ? 22.128 13.945 38.266 1.00 18.46 ? 113 LEU A CD2 1 +ATOM 904 N ? 21.895 9.502 36.535 1.00 11.06 ? 114 THR A N 1 +ATOM 905 C ? 22.110 8.062 36.452 1.00 11.74 ? 114 THR A CA 1 +ATOM 906 C ? 22.816 7.522 37.686 1.00 11.41 ? 114 THR A C 1 +ATOM 907 O ? 23.327 8.282 38.501 1.00 11.47 ? 114 THR A O 1 +ATOM 908 C ? 22.894 7.700 35.188 1.00 12.89 ? 114 THR A CB 1 +ATOM 909 O ? 24.109 8.451 35.164 1.00 15.50 ? 114 THR A OG1 1 +ATOM 910 C ? 22.075 8.037 33.951 1.00 14.75 ? 114 THR A CG2 1 +ATOM 911 N ? 22.834 6.202 37.808 1.00 13.23 ? 115 ASN A N 1 +ATOM 912 C ? 23.441 5.538 38.951 1.00 16.19 ? 115 ASN A CA 1 +ATOM 913 C ? 24.930 5.761 39.139 1.00 14.24 ? 115 ASN A C 1 +ATOM 914 O ? 25.432 5.626 40.256 1.00 14.74 ? 115 ASN A O 1 +ATOM 915 C ? 23.123 4.047 38.918 1.00 21.89 ? 115 ASN A CB 1 +ATOM 916 C ? 21.703 3.754 39.357 1.00 29.77 ? 115 ASN A CG 1 +ATOM 917 O ? 20.955 3.046 38.669 1.00 34.83 ? 115 ASN A OD1 1 +ATOM 918 N ? 21.313 4.310 40.516 1.00 32.90 ? 115 ASN A ND2 1 +ATOM 919 N ? 25.626 6.095 38.055 1.00 12.05 ? 116 ASP A N 1 +ATOM 920 C ? 27.061 6.364 38.094 1.00 11.99 ? 116 ASP A CA 1 +ATOM 921 C ? 27.424 7.821 38.397 1.00 11.45 ? 116 ASP A C 1 +ATOM 922 O ? 28.592 8.184 38.393 1.00 12.23 ? 116 ASP A O 1 +ATOM 923 C ? 27.764 5.875 36.806 1.00 13.89 ? 116 ASP A CB 1 +ATOM 924 C ? 27.177 6.474 35.512 1.00 16.58 ? 116 ASP A CG 1 +ATOM 925 O ? 26.263 7.303 35.569 1.00 19.66 ? 116 ASP A OD1 1 +ATOM 926 O ? 27.651 6.113 34.422 1.00 20.14 ? 116 ASP A OD2 1 +ATOM 927 N ? 26.420 8.647 38.675 1.00 10.58 ? 117 GLY A N 1 +ATOM 928 C ? 26.669 10.042 38.997 1.00 9.83 ? 117 GLY A CA 1 +ATOM 929 C ? 26.652 11.019 37.831 1.00 9.97 ? 117 GLY A C 1 +ATOM 930 O ? 26.945 12.192 38.019 1.00 10.45 ? 117 GLY A O 1 +ATOM 931 N ? 26.289 10.550 36.638 1.00 9.43 ? 118 GLU A N 1 +ATOM 932 C ? 26.242 11.413 35.458 1.00 7.79 ? 118 GLU A CA 1 +ATOM 933 C ? 24.834 11.955 35.213 1.00 7.60 ? 118 GLU A C 1 +ATOM 934 O ? 23.872 11.565 35.885 1.00 8.05 ? 118 GLU A O 1 +ATOM 935 C ? 26.776 10.653 34.241 1.00 8.86 ? 118 GLU A CB 1 +ATOM 936 C ? 28.227 10.234 34.427 1.00 9.64 ? 118 GLU A CG 1 +ATOM 937 C ? 28.770 9.370 33.310 1.00 13.39 ? 118 GLU A CD 1 +ATOM 938 O ? 28.036 9.043 32.355 1.00 11.90 ? 118 GLU A OE1 1 +ATOM 939 O ? 29.956 8.998 33.405 1.00 16.59 ? 118 GLU A OE2 1 +ATOM 940 N ? 24.732 12.884 34.269 1.00 7.57 ? 119 LEU A N 1 +ATOM 941 C ? 23.467 13.513 33.917 1.00 6.94 ? 119 LEU A CA 1 +ATOM 942 C ? 23.189 13.277 32.431 1.00 8.29 ? 119 LEU A C 1 +ATOM 943 O ? 24.070 13.506 31.593 1.00 8.23 ? 119 LEU A O 1 +ATOM 944 C ? 23.556 15.023 34.184 1.00 7.83 ? 119 LEU A CB 1 +ATOM 945 C ? 22.417 15.972 33.810 1.00 9.54 ? 119 LEU A CG 1 +ATOM 946 C ? 21.213 15.661 34.618 1.00 11.05 ? 119 LEU A CD1 1 +ATOM 947 C ? 22.822 17.421 34.066 1.00 12.54 ? 119 LEU A CD2 1 +ATOM 948 N ? 22.010 12.743 32.119 1.00 6.17 ? 120 ILE A N 1 +ATOM 949 C ? 21.638 12.529 30.730 1.00 6.22 ? 120 ILE A CA 1 +ATOM 950 C ? 20.527 13.511 30.354 1.00 7.47 ? 120 ILE A C 1 +ATOM 951 O ? 19.493 13.580 31.036 1.00 6.54 ? 120 ILE A O 1 +ATOM 952 C ? 21.103 11.118 30.485 1.00 7.19 ? 120 ILE A CB 1 +ATOM 953 C ? 22.171 10.070 30.801 1.00 8.26 ? 120 ILE A CG1 1 +ATOM 954 C ? 20.556 11.003 29.047 1.00 6.54 ? 120 ILE A CG2 1 +ATOM 955 C ? 21.668 8.658 30.600 1.00 9.35 ? 120 ILE A CD1 1 +ATOM 956 N ? 20.771 14.301 29.306 1.00 6.41 ? 121 LEU A N 1 +ATOM 957 C ? 19.783 15.236 28.779 1.00 6.25 ? 121 LEU A CA 1 +ATOM 958 C ? 19.299 14.693 27.426 1.00 7.41 ? 121 LEU A C 1 +ATOM 959 O ? 20.115 14.242 26.619 1.00 6.01 ? 121 LEU A O 1 +ATOM 960 C ? 20.400 16.624 28.526 1.00 7.37 ? 121 LEU A CB 1 +ATOM 961 C ? 19.607 17.580 27.597 1.00 7.96 ? 121 LEU A CG 1 +ATOM 962 C ? 18.340 18.117 28.290 1.00 7.91 ? 121 LEU A CD1 1 +ATOM 963 C ? 20.501 18.739 27.151 1.00 7.96 ? 121 LEU A CD2 1 +ATOM 964 N ? 17.988 14.607 27.222 1.00 6.71 ? 122 THR A N 1 +ATOM 965 C ? 17.514 14.205 25.898 1.00 7.80 ? 122 THR A CA 1 +ATOM 966 C ? 16.633 15.334 25.402 1.00 8.58 ? 122 THR A C 1 +ATOM 967 O ? 15.988 16.034 26.194 1.00 7.21 ? 122 THR A O 1 +ATOM 968 C ? 16.754 12.843 25.832 1.00 7.51 ? 122 THR A CB 1 +ATOM 969 O ? 15.422 12.992 26.313 1.00 9.27 ? 122 THR A OG1 1 +ATOM 970 C ? 17.484 11.759 26.622 1.00 7.86 ? 122 THR A CG2 1 +ATOM 971 N ? 16.732 15.613 24.110 1.00 7.87 ? 123 MET A N 1 +ATOM 972 C ? 15.904 16.643 23.494 1.00 9.22 ? 123 MET A CA 1 +ATOM 973 C ? 15.194 15.950 22.337 1.00 8.66 ? 123 MET A C 1 +ATOM 974 O ? 15.828 15.189 21.601 1.00 8.09 ? 123 MET A O 1 +ATOM 975 C ? 16.760 17.818 23.019 1.00 9.37 ? 123 MET A CB 1 +ATOM 976 C ? 17.359 18.612 24.171 1.00 11.81 ? 123 MET A CG 1 +ATOM 977 S ? 18.325 20.048 23.658 1.00 16.59 ? 123 MET A SD 1 +ATOM 978 C ? 19.871 19.278 23.173 1.00 14.10 ? 123 MET A CE 1 +ATOM 979 N ? 13.895 16.195 22.186 1.00 7.20 ? 124 THR A N 1 +ATOM 980 C ? 13.133 15.534 21.134 1.00 9.54 ? 124 THR A CA 1 +ATOM 981 C ? 12.407 16.513 20.222 1.00 10.12 ? 124 THR A C 1 +ATOM 982 O ? 11.941 17.563 20.665 1.00 9.54 ? 124 THR A O 1 +ATOM 983 C ? 12.073 14.552 21.756 1.00 10.74 ? 124 THR A CB 1 +ATOM 984 O ? 12.740 13.544 22.535 1.00 11.99 ? 124 THR A OG1 1 +ATOM 985 C ? 11.247 13.865 20.679 1.00 11.66 ? 124 THR A CG2 1 +ATOM 986 N ? 12.346 16.167 18.935 1.00 11.06 ? 125 ALA A N 1 +ATOM 987 C ? 11.634 16.962 17.923 1.00 11.63 ? 125 ALA A CA 1 +ATOM 988 C ? 10.981 15.878 17.078 1.00 13.46 ? 125 ALA A C 1 +ATOM 989 O ? 11.669 15.144 16.352 1.00 13.11 ? 125 ALA A O 1 +ATOM 990 C ? 12.603 17.786 17.091 1.00 13.16 ? 125 ALA A CB 1 +ATOM 991 N ? 9.664 15.754 17.216 1.00 14.63 ? 126 ASP A N 1 +ATOM 992 C ? 8.901 14.721 16.536 1.00 17.86 ? 126 ASP A CA 1 +ATOM 993 C ? 9.512 13.364 16.905 1.00 18.66 ? 126 ASP A C 1 +ATOM 994 O ? 9.519 13.006 18.080 1.00 19.38 ? 126 ASP A O 1 +ATOM 995 C ? 8.835 14.982 15.023 1.00 18.40 ? 126 ASP A CB 1 +ATOM 996 C ? 7.786 16.032 14.660 1.00 22.34 ? 126 ASP A CG 1 +ATOM 997 O ? 6.800 16.198 15.422 1.00 23.23 ? 126 ASP A OD1 1 +ATOM 998 O ? 7.940 16.702 13.621 1.00 24.32 ? 126 ASP A OD2 1 +ATOM 999 N ? 10.064 12.629 15.945 1.00 20.19 ? 127 ASP A N 1 +ATOM 1000 C ? 10.656 11.333 16.271 1.00 21.56 ? 127 ASP A CA 1 +ATOM 1001 C ? 12.175 11.279 16.416 1.00 18.85 ? 127 ASP A C 1 +ATOM 1002 O ? 12.732 10.219 16.657 1.00 20.67 ? 127 ASP A O 1 +ATOM 1003 C ? 10.178 10.263 15.303 1.00 26.47 ? 127 ASP A CB 1 +ATOM 1004 C ? 9.043 9.450 15.880 1.00 33.21 ? 127 ASP A CG 1 +ATOM 1005 O ? 7.892 9.959 15.934 1.00 36.08 ? 127 ASP A OD1 1 +ATOM 1006 O ? 9.318 8.308 16.318 1.00 38.35 ? 127 ASP A OD2 1 +ATOM 1007 N ? 12.836 12.418 16.281 1.00 15.22 ? 128 VAL A N 1 +ATOM 1008 C ? 14.286 12.486 16.407 1.00 12.83 ? 128 VAL A CA 1 +ATOM 1009 C ? 14.681 12.843 17.835 1.00 11.58 ? 128 VAL A C 1 +ATOM 1010 O ? 14.176 13.811 18.408 1.00 9.74 ? 128 VAL A O 1 +ATOM 1011 C ? 14.864 13.503 15.423 1.00 12.79 ? 128 VAL A CB 1 +ATOM 1012 C ? 16.338 13.757 15.706 1.00 12.93 ? 128 VAL A CG1 1 +ATOM 1013 C ? 14.677 12.968 14.005 1.00 14.30 ? 128 VAL A CG2 1 +ATOM 1014 N ? 15.586 12.051 18.397 1.00 9.29 ? 129 VAL A N 1 +ATOM 1015 C ? 16.054 12.257 19.761 1.00 7.95 ? 129 VAL A CA 1 +ATOM 1016 C ? 17.558 12.546 19.842 1.00 7.49 ? 129 VAL A C 1 +ATOM 1017 O ? 18.374 11.816 19.276 1.00 8.73 ? 129 VAL A O 1 +ATOM 1018 C ? 15.764 11.007 20.617 1.00 9.43 ? 129 VAL A CB 1 +ATOM 1019 C ? 16.153 11.253 22.076 1.00 9.09 ? 129 VAL A CG1 1 +ATOM 1020 C ? 14.293 10.610 20.495 1.00 9.45 ? 129 VAL A CG2 1 +ATOM 1021 N ? 17.912 13.630 20.534 1.00 7.54 ? 130 CYS A N 1 +ATOM 1022 C ? 19.305 14.010 20.756 1.00 6.47 ? 130 CYS A CA 1 +ATOM 1023 C ? 19.670 13.627 22.200 1.00 6.61 ? 130 CYS A C 1 +ATOM 1024 O ? 18.955 13.992 23.135 1.00 7.53 ? 130 CYS A O 1 +ATOM 1025 C ? 19.485 15.517 20.544 1.00 6.05 ? 130 CYS A CB 1 +ATOM 1026 S ? 21.063 16.183 21.077 1.00 8.82 ? 130 CYS A SG 1 +ATOM 1027 N ? 20.786 12.925 22.372 1.00 6.58 ? 131 THR A N 1 +ATOM 1028 C ? 21.241 12.462 23.693 1.00 5.93 ? 131 THR A CA 1 +ATOM 1029 C ? 22.569 13.102 24.054 1.00 6.18 ? 131 THR A C 1 +ATOM 1030 O ? 23.528 13.003 23.294 1.00 5.77 ? 131 THR A O 1 +ATOM 1031 C ? 21.419 10.914 23.699 1.00 6.63 ? 131 THR A CB 1 +ATOM 1032 O ? 20.199 10.299 23.289 1.00 7.60 ? 131 THR A OG1 1 +ATOM 1033 C ? 21.763 10.399 25.091 1.00 7.76 ? 131 THR A CG2 1 +ATOM 1034 N ? 22.624 13.780 25.202 1.00 6.29 ? 132 ARG A N 1 +ATOM 1035 C ? 23.853 14.429 25.660 1.00 7.67 ? 132 ARG A CA 1 +ATOM 1036 C ? 24.108 13.960 27.093 1.00 7.19 ? 132 ARG A C 1 +ATOM 1037 O ? 23.184 13.895 27.902 1.00 8.65 ? 132 ARG A O 1 +ATOM 1038 C ? 23.719 15.957 25.621 1.00 9.67 ? 132 ARG A CB 1 +ATOM 1039 C ? 22.945 16.470 24.429 1.00 15.02 ? 132 ARG A CG 1 +ATOM 1040 C ? 23.781 17.260 23.476 1.00 16.80 ? 132 ARG A CD 1 +ATOM 1041 N ? 24.140 18.580 23.984 1.00 12.48 ? 132 ARG A NE 1 +ATOM 1042 C ? 25.030 19.377 23.395 1.00 12.93 ? 132 ARG A CZ 1 +ATOM 1043 N ? 25.641 19.005 22.279 1.00 13.84 ? 132 ARG A NH1 1 +ATOM 1044 N ? 25.398 20.506 23.973 1.00 11.57 ? 132 ARG A NH2 1 +ATOM 1045 N ? 25.359 13.633 27.397 1.00 5.99 ? 133 VAL A N 1 +ATOM 1046 C ? 25.739 13.124 28.719 1.00 5.92 ? 133 VAL A CA 1 +ATOM 1047 C ? 26.773 14.055 29.345 1.00 5.85 ? 133 VAL A C 1 +ATOM 1048 O ? 27.713 14.492 28.681 1.00 5.50 ? 133 VAL A O 1 +ATOM 1049 C ? 26.333 11.698 28.608 1.00 6.37 ? 133 VAL A CB 1 +ATOM 1050 C ? 26.609 11.120 29.988 1.00 7.95 ? 133 VAL A CG1 1 +ATOM 1051 C ? 25.385 10.782 27.832 1.00 6.46 ? 133 VAL A CG2 1 +ATOM 1052 N ? 26.619 14.337 30.635 1.00 5.35 ? 134 TYR A N 1 +ATOM 1053 C ? 27.538 15.228 31.322 1.00 4.57 ? 134 TYR A CA 1 +ATOM 1054 C ? 28.014 14.611 32.617 1.00 5.30 ? 134 TYR A C 1 +ATOM 1055 O ? 27.371 13.712 33.165 1.00 3.92 ? 134 TYR A O 1 +ATOM 1056 C ? 26.846 16.550 31.686 1.00 6.84 ? 134 TYR A CB 1 +ATOM 1057 C ? 26.118 17.251 30.574 1.00 8.89 ? 134 TYR A CG 1 +ATOM 1058 C ? 24.901 16.762 30.122 1.00 10.29 ? 134 TYR A CD1 1 +ATOM 1059 C ? 26.628 18.406 29.992 1.00 10.49 ? 134 TYR A CD2 1 +ATOM 1060 C ? 24.212 17.386 29.133 1.00 13.03 ? 134 TYR A CE1 1 +ATOM 1061 C ? 25.930 19.051 28.982 1.00 12.15 ? 134 TYR A CE2 1 +ATOM 1062 C ? 24.723 18.517 28.567 1.00 12.80 ? 134 TYR A CZ 1 +ATOM 1063 O ? 23.991 19.082 27.567 1.00 18.07 ? 134 TYR A OH 1 +ATOM 1064 N ? 29.113 15.158 33.119 1.00 6.63 ? 135 VAL A N 1 +ATOM 1065 C ? 29.697 14.762 34.394 1.00 8.42 ? 135 VAL A CA 1 +ATOM 1066 C ? 30.100 16.086 35.064 1.00 9.05 ? 135 VAL A C 1 +ATOM 1067 O ? 30.340 17.086 34.385 1.00 9.02 ? 135 VAL A O 1 +ATOM 1068 C ? 30.925 13.815 34.204 1.00 8.05 ? 135 VAL A CB 1 +ATOM 1069 C ? 32.109 14.556 33.596 1.00 9.27 ? 135 VAL A CG1 1 +ATOM 1070 C ? 31.304 13.151 35.533 1.00 10.37 ? 135 VAL A CG2 1 +ATOM 1071 N ? 30.117 16.133 36.390 1.00 9.57 ? 136 ARG A N 1 +ATOM 1072 C ? 30.498 17.375 37.040 1.00 10.86 ? 136 ARG A CA 1 +ATOM 1073 C ? 31.964 17.676 36.776 1.00 11.68 ? 136 ARG A C 1 +ATOM 1074 O ? 32.782 16.765 36.686 1.00 11.35 ? 136 ARG A O 1 +ATOM 1075 C ? 30.221 17.319 38.536 1.00 11.99 ? 136 ARG A CB 1 +ATOM 1076 C ? 28.746 17.454 38.885 1.00 13.89 ? 136 ARG A CG 1 +ATOM 1077 C ? 28.576 17.533 40.382 1.00 15.85 ? 136 ARG A CD 1 +ATOM 1078 N ? 27.185 17.407 40.754 1.00 17.08 ? 136 ARG A NE 1 +ATOM 1079 C ? 26.561 16.245 40.926 1.00 21.69 ? 136 ARG A CZ 1 +ATOM 1080 N ? 27.217 15.102 40.754 1.00 23.26 ? 136 ARG A NH1 1 +ATOM 1081 N ? 25.278 16.227 41.283 1.00 22.60 ? 136 ARG A NH2 1 +ATOM 1082 N ? 32.282 18.963 36.663 1.00 15.12 ? 137 GLU A N 1 +ATOM 1083 C ? 33.641 19.430 36.400 1.00 18.00 ? 137 GLU A CA 1 +ATOM 1084 C ? 34.615 19.038 37.493 1.00 18.96 ? 137 GLU A C 1 +ATOM 1085 O ? 34.221 19.175 38.659 1.00 17.37 ? 137 GLU A O 1 +ATOM 1086 C ? 33.661 20.943 36.293 1.00 19.89 ? 137 GLU A CB 1 +ATOM 1087 C ? 33.092 21.492 35.035 1.00 28.03 ? 137 GLU A CG 1 +ATOM 1088 C ? 33.469 22.953 34.865 1.00 33.22 ? 137 GLU A CD 1 +ATOM 1089 O ? 34.630 23.217 34.473 1.00 37.31 ? 137 GLU A OE1 1 +ATOM 1090 O ? 32.636 23.836 35.164 1.00 36.38 ? 137 GLU A OE2 1 +ATOM 1091 O ? 35.776 18.680 37.173 1.00 22.23 ? 137 GLU A OXT 1 +HETATM 1092 C ? 21.972 29.831 16.739 1.00 15.25 ? 200 REA A C1 1 +HETATM 1093 C ? 20.921 30.524 15.841 1.00 15.61 ? 200 REA A C2 1 +HETATM 1094 C ? 20.245 29.635 14.848 1.00 16.19 ? 200 REA A C3 1 +HETATM 1095 C ? 19.555 28.479 15.488 1.00 14.59 ? 200 REA A C4 1 +HETATM 1096 C ? 20.389 27.812 16.587 1.00 14.10 ? 200 REA A C5 1 +HETATM 1097 C ? 21.425 28.446 17.218 1.00 14.42 ? 200 REA A C6 1 +HETATM 1098 C ? 22.242 27.851 18.297 1.00 13.89 ? 200 REA A C7 1 +HETATM 1099 C ? 21.868 26.977 19.240 1.00 11.86 ? 200 REA A C8 1 +HETATM 1100 C ? 22.705 26.434 20.286 1.00 10.87 ? 200 REA A C9 1 +HETATM 1101 C ? 22.159 25.536 21.131 1.00 9.19 ? 200 REA A C10 1 +HETATM 1102 C ? 22.875 24.924 22.234 1.00 10.35 ? 200 REA A C11 1 +HETATM 1103 C ? 22.237 24.026 22.990 1.00 10.53 ? 200 REA A C12 1 +HETATM 1104 C ? 22.856 23.377 24.125 1.00 10.91 ? 200 REA A C13 1 +HETATM 1105 C ? 22.135 22.473 24.834 1.00 11.88 ? 200 REA A C14 1 +HETATM 1106 C ? 22.563 21.710 26.016 1.00 14.86 ? 200 REA A C15 1 +HETATM 1107 C ? 22.238 30.737 17.948 1.00 15.47 ? 200 REA A C16 1 +HETATM 1108 C ? 23.292 29.620 15.948 1.00 13.42 ? 200 REA A C17 1 +HETATM 1109 C ? 19.791 26.449 16.947 1.00 12.61 ? 200 REA A C18 1 +HETATM 1110 C ? 24.181 26.841 20.385 1.00 10.08 ? 200 REA A C19 1 +HETATM 1111 C ? 24.303 23.747 24.489 1.00 10.10 ? 200 REA A C20 1 +HETATM 1112 O ? 23.640 21.075 25.978 1.00 13.29 ? 200 REA A O1 1 +HETATM 1113 O ? 21.840 21.712 27.037 1.00 10.99 ? 200 REA A O2 1 +HETATM 1114 O ? 21.817 19.604 31.169 1.00 17.43 ? 300 HOH A O 1 +HETATM 1115 O ? 7.617 26.892 37.107 1.00 12.66 ? 301 HOH A O 1 +HETATM 1116 O ? 22.885 27.835 25.056 1.00 18.86 ? 302 HOH A O 1 +HETATM 1117 O ? 30.685 27.402 22.818 1.00 14.12 ? 303 HOH A O 1 +HETATM 1118 O ? 29.930 20.839 40.398 1.00 16.48 ? 304 HOH A O 1 +HETATM 1119 O ? 31.492 21.096 28.452 1.00 16.65 ? 305 HOH A O 1 +HETATM 1120 O ? 19.459 26.601 30.320 1.00 9.81 ? 306 HOH A O 1 +HETATM 1121 O ? 19.116 26.759 22.930 1.00 22.33 ? 307 HOH A O 1 +HETATM 1122 O ? 16.356 22.299 28.453 1.00 35.46 ? 308 HOH A O 1 +HETATM 1123 O ? 21.823 21.939 29.734 1.00 13.95 ? 309 HOH A O 1 +HETATM 1124 O ? 13.206 22.267 22.102 1.00 20.07 ? 310 HOH A O 1 +HETATM 1125 O ? 30.300 22.803 12.740 1.00 24.70 ? 311 HOH A O 1 +HETATM 1126 O ? 7.344 23.059 35.600 1.00 8.82 ? 312 HOH A O 1 +HETATM 1127 O ? 6.876 22.668 20.375 1.00 29.74 ? 313 HOH A O 1 +HETATM 1128 O ? 17.917 24.800 29.159 1.00 23.69 ? 314 HOH A O 1 +HETATM 1129 O ? 37.101 16.714 38.714 1.00 19.84 ? 315 HOH A O 1 +HETATM 1130 O ? 28.721 7.425 30.043 1.00 14.94 ? 316 HOH A O 1 +HETATM 1131 O ? 13.212 14.450 25.193 1.00 18.03 ? 317 HOH A O 1 +HETATM 1132 O ? 6.094 9.777 39.151 1.00 13.98 ? 318 HOH A O 1 +HETATM 1133 O ? 19.296 10.379 13.144 1.00 27.20 ? 319 HOH A O 1 +HETATM 1134 O ? 25.337 10.931 16.577 1.00 18.41 ? 320 HOH A O 1 +HETATM 1135 O ? 25.244 34.269 18.193 1.00 9.65 ? 321 HOH A O 1 +HETATM 1136 O ? 23.567 10.727 14.429 1.00 11.13 ? 322 HOH A O 1 +HETATM 1137 O ? 17.151 12.178 30.238 1.00 11.53 ? 323 HOH A O 1 +HETATM 1138 O ? 27.768 11.967 42.077 1.00 23.33 ? 324 HOH A O 1 +HETATM 1139 O ? 30.270 12.554 21.386 1.00 25.05 ? 325 HOH A O 1 +HETATM 1140 O ? 25.662 15.488 18.515 1.00 10.80 ? 326 HOH A O 1 +HETATM 1141 O ? 4.514 21.426 18.685 1.00 45.94 ? 327 HOH A O 1 +HETATM 1142 O ? 8.081 23.201 17.690 1.00 30.16 ? 328 HOH A O 1 +HETATM 1143 O ? 13.242 29.389 14.924 1.00 39.93 ? 329 HOH A O 1 +HETATM 1144 O ? 10.514 18.772 10.176 1.00 33.65 ? 330 HOH A O 1 +HETATM 1145 O ? 10.555 13.666 26.313 1.00 32.55 ? 331 HOH A O 1 +HETATM 1146 O ? 5.189 16.418 31.375 1.00 35.78 ? 332 HOH A O 1 +HETATM 1147 O ? 0.738 25.633 36.349 1.00 29.00 ? 333 HOH A O 1 +HETATM 1148 O ? 2.976 28.966 37.321 1.00 40.14 ? 334 HOH A O 1 +HETATM 1149 O ? 6.424 28.750 38.849 1.00 32.17 ? 335 HOH A O 1 +HETATM 1150 O ? 12.503 30.488 31.704 1.00 41.11 ? 336 HOH A O 1 +HETATM 1151 O ? 14.979 30.157 27.559 1.00 23.78 ? 337 HOH A O 1 +HETATM 1152 O ? 17.312 32.981 28.812 1.00 20.84 ? 338 HOH A O 1 +HETATM 1153 O ? 29.473 25.946 34.693 1.00 29.05 ? 339 HOH A O 1 +HETATM 1154 O ? 30.328 23.817 33.494 1.00 24.17 ? 340 HOH A O 1 +HETATM 1155 O ? 31.158 28.144 26.433 1.00 42.66 ? 341 HOH A O 1 +HETATM 1156 O ? 30.276 28.397 16.400 1.00 21.90 ? 342 HOH A O 1 +HETATM 1157 O ? 19.533 23.600 26.857 1.00 21.12 ? 343 HOH A O 1 +HETATM 1158 O ? 17.892 24.675 24.549 1.00 48.11 ? 344 HOH A O 1 +HETATM 1159 O ? 14.211 24.152 25.435 1.00 21.09 ? 345 HOH A O 1 +HETATM 1160 O ? 15.223 27.626 27.056 1.00 27.16 ? 346 HOH A O 1 +HETATM 1161 O ? 3.502 22.911 43.083 1.00 30.15 ? 347 HOH A O 1 +HETATM 1162 O ? 20.610 7.668 40.212 1.00 49.06 ? 348 HOH A O 1 +HETATM 1163 O ? 24.813 2.899 36.403 1.00 48.98 ? 349 HOH A O 1 +HETATM 1164 O ? 29.900 5.163 26.918 1.00 23.60 ? 350 HOH A O 1 +HETATM 1165 O ? 14.333 5.466 42.757 1.00 22.90 ? 351 HOH A O 1 +HETATM 1166 O ? 8.914 5.771 35.515 1.00 35.92 ? 352 HOH A O 1 +HETATM 1167 O ? 14.519 28.906 40.193 1.00 28.73 ? 353 HOH A O 1 +HETATM 1168 O ? 17.573 20.203 47.080 1.00 37.63 ? 354 HOH A O 1 +HETATM 1169 O ? 13.324 32.251 34.152 1.00 47.79 ? 355 HOH A O 1 +HETATM 1170 O ? 12.491 24.840 7.594 1.00 39.45 ? 356 HOH A O 1 +HETATM 1171 O ? 25.066 15.777 15.214 1.00 27.39 ? 357 HOH A O 1 +HETATM 1172 O ? 27.138 17.638 17.834 1.00 45.12 ? 358 HOH A O 1 +HETATM 1173 O ? 27.611 19.792 19.503 1.00 24.45 ? 359 HOH A O 1 +HETATM 1174 O ? 11.358 8.880 19.119 1.00 24.31 ? 360 HOH A O 1 +HETATM 1175 O ? 16.252 27.169 24.557 1.00 25.40 ? 361 HOH A O 1 +HETATM 1176 O ? 22.049 27.870 4.565 1.00 25.37 ? 362 HOH A O 1 +HETATM 1177 O ? 11.533 6.689 34.501 1.00 29.92 ? 363 HOH A O 1 +HETATM 1178 O ? 13.269 4.551 36.338 1.00 45.75 ? 364 HOH A O 1 +HETATM 1179 O ? 23.149 9.493 41.173 1.00 30.10 ? 365 HOH A O 1 +HETATM 1180 O ? 21.090 12.171 43.973 1.00 27.97 ? 366 HOH A O 1 +HETATM 1181 O ? 11.884 13.399 42.560 1.00 23.28 ? 367 HOH A O 1 +HETATM 1182 O ? 29.542 17.520 20.025 1.00 38.32 ? 368 HOH A O 1 +HETATM 1183 O ? 31.058 17.427 22.538 1.00 37.85 ? 369 HOH A O 1 +HETATM 1184 O ? 31.928 9.444 23.294 1.00 46.07 ? 370 HOH A O 1 +HETATM 1185 O ? 25.699 10.933 9.557 1.00 44.12 ? 371 HOH A O 1 +HETATM 1186 O ? 26.533 13.428 16.334 1.00 45.21 ? 372 HOH A O 1 +HETATM 1187 O ? 27.078 16.850 13.245 1.00 39.52 ? 373 HOH A O 1 +HETATM 1188 O ? 20.596 32.070 6.807 1.00 36.38 ? 374 HOH A O 1 +HETATM 1189 O ? 17.126 28.421 9.515 1.00 23.81 ? 375 HOH A O 1 +HETATM 1190 O ? 16.626 32.383 11.231 1.00 20.11 ? 376 HOH A O 1 +HETATM 1191 O ? 6.046 30.510 19.639 1.00 29.02 ? 377 HOH A O 1 +HETATM 1192 O ? 9.543 16.072 11.145 1.00 50.91 ? 378 HOH A O 1 +HETATM 1193 O ? 8.174 14.289 20.240 1.00 54.21 ? 379 HOH A O 1 +HETATM 1194 O ? 11.561 10.834 22.873 1.00 43.23 ? 380 HOH A O 1 +HETATM 1195 O ? 5.486 15.385 24.922 1.00 50.19 ? 381 HOH A O 1 +HETATM 1196 O ? 6.038 21.424 43.276 1.00 46.64 ? 382 HOH A O 1 +HETATM 1197 O ? 34.144 19.165 27.284 1.00 41.41 ? 383 HOH A O 1 +HETATM 1198 O ? 16.916 27.142 42.621 1.00 29.32 ? 384 HOH A O 1 +HETATM 1199 O ? 25.509 24.918 41.520 1.00 32.12 ? 385 HOH A O 1 +HETATM 1200 O ? 31.446 7.504 31.389 1.00 28.93 ? 386 HOH A O 1 +HETATM 1201 O ? 18.212 20.893 5.892 1.00 29.90 ? 387 HOH A O 1 +HETATM 1202 O ? 15.148 27.608 7.685 1.00 30.91 ? 388 HOH A O 1 +HETATM 1203 O ? 2.656 23.148 20.117 1.00 35.98 ? 389 HOH A O 1 +HETATM 1204 O ? 3.100 22.690 28.640 1.00 31.31 ? 390 HOH A O 1 +HETATM 1205 O ? 13.699 19.720 21.819 1.00 26.56 ? 391 HOH A O 1 +HETATM 1206 O ? 26.833 28.283 32.272 1.00 31.48 ? 392 HOH A O 1 +HETATM 1207 O ? 20.458 26.214 25.811 1.00 24.39 ? 393 HOH A O 1 +HETATM 1208 O ? 32.304 27.731 18.152 1.00 41.66 ? 394 HOH A O 1 +HETATM 1209 O ? 24.283 13.868 42.687 1.00 35.59 ? 395 HOH A O 1 +HETATM 1210 O ? 11.833 12.657 45.160 1.00 38.30 ? 396 HOH A O 1 +HETATM 1211 O ? 1.988 27.992 43.589 1.00 33.97 ? 397 HOH A O 1 +HETATM 1212 O ? 32.913 22.982 40.176 1.00 39.26 ? 398 HOH A O 1 +HETATM 1213 O ? 32.435 20.043 40.169 1.00 33.87 ? 399 HOH A O 1 +# diff --git a/test/reconstruct/cif2fasta-1cbs_insert.cif b/test/reconstruct/cif2fasta-1cbs_insert.cif new file mode 100644 index 00000000..7fef0c14 --- /dev/null +++ b/test/reconstruct/cif2fasta-1cbs_insert.cif @@ -0,0 +1,1492 @@ + +data_1CBS + +_database.entry_id 1CBS +_database.code_NDB 1CBS +_database.code_PDB 1CBS +_database.date_original ? + +_struct_keywords.ndb_keywords ? +_struct_keywords.text +; +RETINOIC-ACID TRANSPORT +; + +_refine.ls_d_res_high 1.8 + +loop_ +_ndb_poly_seq_scheme.id +_ndb_poly_seq_scheme.mon_id + A PRO + A ASN + A PHE + A SER + A GLY + A ASN + A TRP + A LYS + A ILE + A ILE + A ARG + A SER + A GLU + A ASN + A PHE + A GLU + A GLU + A LEU + A LEU + A LYS + A VAL + A LEU + A GLY + A VAL + A ASN + A VAL + A MET + A LEU + A ARG + A LYS + A ILE + A ALA + A VAL + A ALA + A ALA + A ALA + A SER + A LYS + A PRO + A ALA + A VAL + A GLU + A ILE + A LYS + A GLN + A GLU + A GLY + A ASP + A THR + A PHE + A TYR + A ILE + A LYS + A THR + A SER + A THR + A THR + A VAL + A ARG + A THR + A THR + A GLU + A ILE + A ASN + A PHE + A LYS + A VAL + A GLY + A GLU + A GLU + A PHE + A GLU + A GLU + A GLN + A THR + A VAL + A ASP + A GLY + A ARG + A PRO + A CYS + A LYS + A SER + A LEU + A VAL + A LYS + A TRP + A GLU + A SER + A GLU + A ASN + A LYS + A MET + A VAL + A CYS + A GLU + A GLN + A LYS + A LEU + A LEU + A LYS + A GLY + A GLU + A GLY + A PRO + A LYS + A THR + A SER + A TRP + A THR + A ARG + A GLU + A LEU + A THR + A ASN + A ASP + A GLY + A GLU + A LEU + A ILE + A LEU + A THR + A MET + A THR + A ALA + A ASP + A ASP + A VAL + A VAL + A CYS + A THR + A ARG + A VAL + A TYR + A VAL + A ARG + A GLU +# + +loop_ +_chem_comp.id +_chem_comp.name +_chem_comp.ndb_synonyms +_chem_comp.ndb_component_no +_chem_comp.formula + ALA ALANINE ? ? "C3 H7 N O2" + ARG ARGININE ? ? "C6 H15 N4 O2 1" + ASN ASPARAGINE ? ? "C4 H8 N2 O3" + ASP "ASPARTIC ACID" ? ? "C4 H7 N O4" + CYS CYSTEINE ? ? "C3 H7 N O2 S" + GLN GLUTAMINE ? ? "C5 H10 N2 O3" + GLU "GLUTAMIC ACID" ? ? "C5 H9 N O4" + GLY GLYCINE ? ? "C2 H5 N O2" + HOH WATER ? ? "H2 O" + ILE ISOLEUCINE ? ? "C6 H13 N O2" + LEU LEUCINE ? ? "C6 H13 N O2" + LYS LYSINE ? ? "C6 H15 N2 O2 1" + MET METHIONINE ? ? "C5 H11 N O2 S" + PHE PHENYLALANINE ? ? "C9 H11 N O2" + PRO PROLINE ? ? "C5 H9 N O2" + REA "RETINOIC ACID" ? ? "C20 H28 O2" + SER SERINE ? ? "C3 H7 N O3" + THR THREONINE ? ? "C4 H9 N O3" + TRP TRYPTOPHAN ? ? "C11 H12 N2 O2" + TYR TYROSINE ? ? "C9 H11 N O3" + VAL VALINE ? ? "C5 H11 N O2" +# + +loop_ +_struct_sheet.sheet_id +_struct_sheet.number_strands + A 1 + sheet_0 0 +# + +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.ndb_beg_label_ins_code_pdb +_struct_sheet_range.end_label_comp_id +_struct_sheet_range.end_label_asym_id +_struct_sheet_range.end_label_seq_id +_struct_sheet_range.ndb_end_label_ins_code_pdb + sheet_0 0 " " . . . " " . . . +# + +_cell.length_a 45.65 +_cell.length_b 47.56 +_cell.length_c 77.61 +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.z_pdb 4 + +_symmetry.space_group_name_H-M "P 21 21 21" + +_database_pdb_matrix.origx[1][1] 1 +_database_pdb_matrix.origx[1][2] 0 +_database_pdb_matrix.origx[1][3] 0 +_database_pdb_matrix.origx[2][1] 0 +_database_pdb_matrix.origx[2][2] 1 +_database_pdb_matrix.origx[2][3] 0 +_database_pdb_matrix.origx[3][1] 0 +_database_pdb_matrix.origx[3][2] 0 +_database_pdb_matrix.origx[3][3] 1 +_database_pdb_matrix.origx_vector[1] 0 +_database_pdb_matrix.origx_vector[2] 0 +_database_pdb_matrix.origx_vector[3] 0 + +_atom_sites.fract_transf_matrix[1][1] 0.021906 +_atom_sites.fract_transf_matrix[1][2] 0 +_atom_sites.fract_transf_matrix[1][3] 0 +_atom_sites.fract_transf_matrix[2][1] 0 +_atom_sites.fract_transf_matrix[2][2] 0.021026 +_atom_sites.fract_transf_matrix[2][3] 0 +_atom_sites.fract_transf_matrix[3][1] 0 +_atom_sites.fract_transf_matrix[3][2] 0 +_atom_sites.fract_transf_matrix[3][3] 0.012885 +_atom_sites.fract_transf_vector[1] 0 +_atom_sites.fract_transf_vector[2] 0 +_atom_sites.fract_transf_vector[3] 0 + +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.segment_id +_atom_site.cartn_x +_atom_site.cartn_y +_atom_site.cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.cartn_x_esd +_atom_site.cartn_y_esd +_atom_site.cartn_z_esd +_atom_site.occupancy_esd +_atom_site.B_iso_or_equiv_esd +_atom_site.pdbx_formal_charge +_atom_site.auth_seq_id +_atom_site.auth_comp_id +_atom_site.auth_asym_id +_atom_site.auth_atom_id +_atom_site.pdbx_PDB_model_num + ATOM 1 N N . PRO A 1 1 . . 16.979 13.301 44.555 1 30.05 ? ? ? ? ? ? 0 PRO A N 1 + ATOM 2 C CA . PRO A 1 1 . . 18.15 13.525 43.68 1 28.82 ? ? ? ? ? ? 0 PRO A CA 1 + ATOM 3 C C . PRO A 1 1 . . 18.656 14.966 43.784 1 26.59 ? ? ? ? ? ? 0 PRO A C 1 + ATOM 4 O O . PRO A 1 1 . . 17.89 15.889 44.078 1 26.84 ? ? ? ? ? ? 0 PRO A O 1 + ATOM 5 C CB . PRO A 1 1 . . 17.678 13.27 42.255 1 29.24 ? ? ? ? ? ? 0 PRO A CB 1 + ATOM 6 C CG . PRO A 1 1 . . 16.248 13.734 42.347 1 29.29 ? ? ? ? ? ? 0 PRO A CG 1 + ATOM 7 C CD . PRO A 1 1 . . 15.762 13.216 43.724 1 30.71 ? ? ? ? ? ? 0 PRO A CD 1 + ATOM 8 N N . ASN A 1 2 . . 19.957 15.139 43.558 1 24.04 ? ? ? ? ? ? 1 ASN A N 1 + ATOM 9 C CA . ASN A 1 2 . . 20.576 16.457 43.578 1 20.79 ? ? ? ? ? ? 1 ASN A CA 1 + ATOM 10 C C . ASN A 1 2 . . 21.301 16.714 42.262 1 16.75 ? ? ? ? ? ? 1 ASN A C 1 + ATOM 11 O O . ASN A 1 2 . . 22.402 16.215 42.028 1 15.23 ? ? ? ? ? ? 1 ASN A O 1 + ATOM 12 C CB . ASN A 1 2 . . 21.559 16.62 44.724 1 22.81 ? ? ? ? ? ? 1 ASN A CB 1 + ATOM 13 C CG . ASN A 1 2 . . 22.24 17.968 44.685 1 24.29 ? ? ? ? ? ? 1 ASN A CG 1 + ATOM 14 O OD1 . ASN A 1 2 . . 21.612 18.984 44.358 1 21.87 ? ? ? ? ? ? 1 ASN A OD1 1 + ATOM 15 N ND2 . ASN A 1 2 . . 23.537 17.983 44.966 1 27.94 ? ? ? ? ? ? 1 ASN A ND2 1 + ATOM 16 N N . PHE A 1 3 . . 20.637 17.477 41.402 1 14.69 ? ? ? ? ? ? 2 PHE A N 1 + ATOM 17 C CA . PHE A 1 3 . . 21.144 17.838 40.087 1 12.62 ? ? ? ? ? ? 2 PHE A CA 1 + ATOM 18 C C . PHE A 1 3 . . 22.152 18.987 40.14 1 12.43 ? ? ? ? ? ? 2 PHE A C 1 + ATOM 19 O O . PHE A 1 3 . . 22.796 19.289 39.136 1 12.12 ? ? ? ? ? ? 2 PHE A O 1 + ATOM 20 C CB . PHE A 1 3 . . 19.97 18.262 39.188 1 10.74 ? ? ? ? ? ? 2 PHE A CB 1 + ATOM 21 C CG . PHE A 1 3 . . 19.073 17.128 38.75 1 11.85 ? ? ? ? ? ? 2 PHE A CG 1 + ATOM 22 C CD1 . PHE A 1 3 . . 18.066 16.646 39.581 1 10.9 ? ? ? ? ? ? 2 PHE A CD1 1 + ATOM 23 C CD2 . PHE A 1 3 . . 19.189 16.588 37.475 1 13.26 ? ? ? ? ? ? 2 PHE A CD2 1 + ATOM 24 C CE1 . PHE A 1 3 . . 17.2 15.662 39.149 1 9.12 ? ? ? ? ? ? 2 PHE A CE1 1 + ATOM 25 C CE2 . PHE A 1 3 . . 18.312 15.594 37.041 1 11.76 ? ? ? ? ? ? 2 PHE A CE2 1 + ATOM 26 C CZ . PHE A 1 3 . . 17.324 15.137 37.878 1 10.3 ? ? ? ? ? ? 2 PHE A CZ 1 + ATOM 27 N N . SER A 1 4 . . 22.304601 19.570765 41.334128 1 11.24 ? ? ? ? ? ? 3 SER A N 1 + ATOM 28 C CA . SER A 1 4 . . 23.197917 20.74128 41.540562 1 11.3 ? ? ? ? ? ? 3 SER A CA 1 + ATOM 29 C C . SER A 1 4 . . 24.632684 20.403216 41.123893 1 10.39 ? ? ? ? ? ? 3 SER A C 1 + ATOM 30 O O . SER A 1 4 . . 25.161961 19.382417 41.497644 1 10.24 ? ? ? ? ? ? 3 SER A O 1 + ATOM 31 C CB . SER A 1 4 . . 23.139729 21.256837 42.95731 1 13.53 ? ? ? ? ? ? 3 SER A CB 1 + ATOM 32 O OG . SER A 1 4 . . 21.869751 21.81002 43.258269 1 16.76 ? ? ? ? ? ? 3 SER A OG 1 + ATOM 33 N N . GLY A 1 5 . . 25.211454 21.289746 40.340721 1 9.87 ? ? ? ? ? ? 4 GLY A N 1 + ATOM 34 C CA . GLY A 1 5 . . 26.533686 20.938673 39.816873 1 10.86 ? ? ? ? ? ? 4 GLY A CA 1 + ATOM 35 C C . GLY A 1 5 . . 27.050466 22.159896 39.163141 1 11.21 ? ? ? ? ? ? 4 GLY A C 1 + ATOM 36 O O . GLY A 1 5 . . 28.237585 22.328972 39.190533 1 9.91 ? ? ? ? ? ? 4 GLY A O 1 + ATOM 37 O . . ALA . 1 -32767 . . 28.63587 25.349569 37.585314 1 30 ? ? ? ? ? ? 5 GLY A O 1 + ATOM 38 N N . ALA . 1 -32767 . . 26.171415 22.864611 38.470638 1 30 ? ? ? ? ? ? 5 GLY A N 1 + ATOM 39 C CA . ALA . 1 -32767 . . 26.59231 24.19553 38.034323 1 30 ? ? ? ? ? ? 5 GLY A CA 1 + ATOM 40 C C . ALA . 1 -32767 . . 28.028515 24.224693 37.589061 1 30 ? ? ? ? ? ? 5 GLY A C 1 + ATOM 41 O . . ALA . 1 -32767 . . 29.982604 20.505089 36.92832 1 30 ? ? ? ? ? ? 6 ASN A O 1 + ATOM 42 N N . ALA . 1 -32767 . . 28.461353 23.071679 37.102803 1 30 ? ? ? ? ? ? 6 ASN A N 1 + ATOM 43 C CA . ALA . 1 -32767 . . 29.818855 22.852901 36.685553 1 30 ? ? ? ? ? ? 6 ASN A CA 1 + ATOM 44 C C . ALA . 1 -32767 . . 29.503804 21.40245 36.28134 1 30 ? ? ? ? ? ? 6 ASN A C 1 + ATOM 45 C CB . ALA . 1 -32767 . . 30.782116 23.067493 37.844697 1 30 ? ? ? ? ? ? 6 ASN A CB 1 + ATOM 46 C CG . ALA . 1 -32767 . . 31.047436 24.485114 38.304811 1 30 ? ? ? ? ? ? 6 ASN A CG 1 + ATOM 47 O OD1 . ALA . 1 -32767 . . 30.532432 24.905182 39.33995 1 30 ? ? ? ? ? ? 6 ASN A OD1 1 + ATOM 48 N ND2 . ALA . 1 -32767 . . 31.858472 25.219855 37.561746 1 30 ? ? ? ? ? ? 6 ASN A ND2 1 + ATOM 49 N N . TRP A 1 7 . . 28.574983 21.27021 35.318325 1 8.66 ? ? ? ? ? ? 7 TRP A N 1 + ATOM 50 C CA . TRP A 1 7 . . 28.505194 20.078922 34.43431 1 8.74 ? ? ? ? ? ? 7 TRP A CA 1 + ATOM 51 C C . TRP A 1 7 . . 29.268119 20.291642 33.114389 1 9.63 ? ? ? ? ? ? 7 TRP A C 1 + ATOM 52 O O . TRP A 1 7 . . 29.069309 21.323524 32.475327 1 9.45 ? ? ? ? ? ? 7 TRP A O 1 + ATOM 53 C CB . TRP A 1 7 . . 27.062753 19.625616 34.175766 1 8 ? ? ? ? ? ? 7 TRP A CB 1 + ATOM 54 C CG . TRP A 1 7 . . 26.276501 19.246063 35.389871 1 8.01 ? ? ? ? ? ? 7 TRP A CG 1 + ATOM 55 C CD1 . TRP A 1 7 . . 25.527537 20.067349 36.178698 1 8.29 ? ? ? ? ? ? 7 TRP A CD1 1 + ATOM 56 C CD2 . TRP A 1 7 . . 26.135456 17.92579 35.939037 1 7.6 ? ? ? ? ? ? 7 TRP A CD2 1 + ATOM 57 N NE1 . TRP A 1 7 . . 24.944073 19.352774 37.189978 1 9.2 ? ? ? ? ? ? 7 TRP A NE1 1 + ATOM 58 C CE2 . TRP A 1 7 . . 25.298711 18.036391 37.068843 1 8.73 ? ? ? ? ? ? 7 TRP A CE2 1 + ATOM 59 C CE3 . TRP A 1 7 . . 26.639868 16.669523 35.594641 1 6.99 ? ? ? ? ? ? 7 TRP A CE3 1 + ATOM 60 C CZ2 . TRP A 1 7 . . 24.954464 16.931272 37.844831 1 7.67 ? ? ? ? ? ? 7 TRP A CZ2 1 + ATOM 61 C CZ3 . TRP A 1 7 . . 26.303444 15.5806 36.365027 1 7.58 ? ? ? ? ? ? 7 TRP A CZ3 1 + ATOM 62 C CH2 . TRP A 1 7 . . 25.470216 15.713335 37.473865 1 5.92 ? ? ? ? ? ? 7 TRP A CH2 1 + ATOM 63 N N . LYS A 1 8 . . 30.078416 19.300229 32.748252 1 9.39 ? ? ? ? ? ? 8 LYS A N 1 + ATOM 64 C CA . LYS A 1 8 . . 30.830242 19.357039 31.471253 1 11.56 ? ? ? ? ? ? 8 LYS A CA 1 + ATOM 65 C C . LYS A 1 8 . . 30.375344 18.193888 30.59228 1 10.56 ? ? ? ? ? ? 8 LYS A C 1 + ATOM 66 O O . LYS A 1 8 . . 30.110995 17.125641 31.127206 1 10.14 ? ? ? ? ? ? 8 LYS A O 1 + ATOM 67 C CB . LYS A 1 8 . . 32.337926 19.226264 31.683269 1 15.2 ? ? ? ? ? ? 8 LYS A CB 1 + ATOM 68 C CG . LYS A 1 8 . . 32.80708 18.052031 32.521812 1 18.52 ? ? ? ? ? ? 8 LYS A CG 1 + ATOM 69 C CD . LYS A 1 8 . . 34.280595 17.784224 32.321948 1 26.26 ? ? ? ? ? ? 8 LYS A CD 1 + ATOM 70 C CE . LYS A 1 8 . . 34.68468 17.832644 30.864259 1 29.22 ? ? ? ? ? ? 8 LYS A CE 1 + ATOM 71 N NZ . LYS A 1 8 . . 36.155526 17.824613 30.698554 1 32.48 ? ? ? ? ? ? 8 LYS A NZ 1 + ATOM 72 N N . ILE A 1 9 . . 30.222 18.447 29.308 1 8.21 ? ? ? ? ? ? 9 ILE A N 1 + ATOM 73 C CA . ILE A 1 9 . . 29.739 17.384 28.441 1 8.08 ? ? ? ? ? ? 9 ILE A CA 1 + ATOM 74 C C . ILE A 1 9 . . 30.798 16.325 28.117 1 7.86 ? ? ? ? ? ? 9 ILE A C 1 + ATOM 75 O O . ILE A 1 9 . . 31.99 16.635 28.028 1 8.38 ? ? ? ? ? ? 9 ILE A O 1 + ATOM 76 C CB . ILE A 1 9 . . 29.148 17.997 27.144 1 10.7 ? ? ? ? ? ? 9 ILE A CB 1 + ATOM 77 C CG1 . ILE A 1 9 . . 28.285 16.981 26.401 1 10.95 ? ? ? ? ? ? 9 ILE A CG1 1 + ATOM 78 C CG2 . ILE A 1 9 . . 30.261 18.5 26.243 1 10.7 ? ? ? ? ? ? 9 ILE A CG2 1 + ATOM 79 C CD1 . ILE A 1 9 . . 27.586 17.597 25.207 1 13.23 ? ? ? ? ? ? 9 ILE A CD1 1 + ATOM 80 N N . ILE A 1 10 . . 30.373 15.067 27.995 1 7.08 ? ? ? ? ? ? 10 ILE A N 1 + ATOM 81 C CA . ILE A 1 10 . . 31.288 13.988 27.656 1 7.45 ? ? ? ? ? ? 10 ILE A CA 1 + ATOM 82 C C . ILE A 1 10 . . 30.812 13.201 26.441 1 8.49 ? ? ? ? ? ? 10 ILE A C 1 + ATOM 83 O O . ILE A 1 10 . . 31.561 12.397 25.892 1 9.49 ? ? ? ? ? ? 10 ILE A O 1 + ATOM 84 C CB . ILE A 1 10 . . 31.586 13.023 28.847 1 10.28 ? ? ? ? ? ? 10 ILE A CB 1 + ATOM 85 C CG1 . ILE A 1 10 . . 30.304 12.393 29.382 1 10.51 ? ? ? ? ? ? 10 ILE A CG1 1 + ATOM 86 C CG2 . ILE A 1 10 . . 32.349 13.756 29.963 1 10.1 ? ? ? ? ? ? 10 ILE A CG2 1 + ATOM 87 C CD1 . ILE A 1 10 . . 30.578 11.242 30.325 1 12.18 ? ? ? ? ? ? 10 ILE A CD1 1 + ATOM 88 N N . ARG A 1 11 . . 29.566 13.419 26.03 1 7.59 ? ? ? ? ? ? 11 ARG A N 1 + ATOM 89 C CA . ARG A 1 11 . . 29.015 12.742 24.851 1 8.7 ? ? ? ? ? ? 11 ARG A CA 1 + ATOM 90 C C . ARG A 1 11 . . 27.821 13.5 24.29 1 9.41 ? ? ? ? ? ? 11 ARG A C 1 + ATOM 91 O O . ARG A 1 11 . . 26.99 14.004 25.043 1 9.84 ? ? ? ? ? ? 11 ARG A O 1 + ATOM 92 C CB . ARG A 1 11 . . 28.563 11.316 25.184 1 8.07 ? ? ? ? ? ? 11 ARG A CB 1 + ATOM 93 C CG . ARG A 1 11 . . 27.912 10.616 23.998 1 12.26 ? ? ? ? ? ? 11 ARG A CG 1 + ATOM 94 C CD . ARG A 1 11 . . 27.234 9.34 24.394 1 13.46 ? ? ? ? ? ? 11 ARG A CD 1 + ATOM 95 N NE . ARG A 1 11 . . 28.157 8.304 24.847 1 15.44 ? ? ? ? ? ? 11 ARG A NE 1 + ATOM 96 C CZ . ARG A 1 11 . . 28.815 7.47 24.037 1 19.59 ? ? ? ? ? ? 11 ARG A CZ 1 + ATOM 97 N NH1 . ARG A 1 11 . . 28.677 7.559 22.714 1 19.4 ? ? ? ? ? ? 11 ARG A NH1 1 + ATOM 98 N NH2 . ARG A 1 11 . . 29.521 6.467 24.547 1 17.5 ? ? ? ? ? ? 11 ARG A NH2 1 + ATOM 99 N N . SER A 1 12 . . 27.748 13.594 22.965 1 8.84 ? ? ? ? ? ? 12 SER A N 1 + ATOM 100 C CA . SER A 1 12 . . 26.621 14.245 22.31 1 8.61 ? ? ? ? ? ? 12 SER A CA 1 + ATOM 101 C C . SER A 1 12 . . 26.278 13.431 21.063 1 9.48 ? ? ? ? ? ? 12 SER A C 1 + ATOM 102 O O . SER A 1 12 . . 27.159 13.147 20.25 1 9.84 ? ? ? ? ? ? 12 SER A O 1 + ATOM 103 C CB . SER A 1 12 . . 26.966 15.676 21.925 1 9.02 ? ? ? ? ? ? 12 SER A CB 1 + ATOM 104 O OG . SER A 1 12 . . 25.863 16.285 21.273 1 11.97 ? ? ? ? ? ? 12 SER A OG 1 + ATOM 105 N N . GLU A 1 13 . . 25.016 13.038 20.924 1 7.59 ? ? ? ? ? ? 13 GLU A N 1 + ATOM 106 C CA . GLU A 1 13 . . 24.586 12.258 19.768 1 9.67 ? ? ? ? ? ? 13 GLU A CA 1 + ATOM 107 C C . GLU A 1 13 . . 23.368 12.887 19.118 1 9.06 ? ? ? ? ? ? 13 GLU A C 1 + ATOM 108 O O . GLU A 1 13 . . 22.457 13.343 19.815 1 7.34 ? ? ? ? ? ? 13 GLU A O 1 + ATOM 109 C CB . GLU A 1 13 . . 24.185 10.833 20.184 1 9.72 ? ? ? ? ? ? 13 GLU A CB 1 + ATOM 110 C CG . GLU A 1 13 . . 25.257 10.018 20.895 1 15.17 ? ? ? ? ? ? 13 GLU A CG 1 + ATOM 111 C CD . GLU A 1 13 . . 26.262 9.34 19.954 1 18.75 ? ? ? ? ? ? 13 GLU A CD 1 + ATOM 112 O OE1 . GLU A 1 13 . . 26.031 9.31 18.726 1 18.53 ? ? ? ? ? ? 13 GLU A OE1 1 + ATOM 113 O OE2 . GLU A 1 13 . . 27.286 8.822 20.457 1 19.23 ? ? ? ? ? ? 13 GLU A OE2 1 + ATOM 114 N N . ASN A 1 14 . . 23.363 12.919 17.786 1 8.79 ? ? ? ? ? ? 14 ASN A N 1 + ATOM 115 C CA . ASN A 1 14 . . 22.202 13.408 17.025 1 8.29 ? ? ? ? ? ? 14 ASN A CA 1 + ATOM 116 C C . ASN A 1 14 . . 21.813 14.896 17.153 1 7.35 ? ? ? ? ? ? 14 ASN A C 1 + ATOM 117 O O . ASN A 1 14 . . 20.681 15.245 16.86 1 7 ? ? ? ? ? ? 14 ASN A O 1 + ATOM 118 C CB . ASN A 1 14 . . 20.989 12.522 17.383 1 7.23 ? ? ? ? ? ? 14 ASN A CB 1 + ATOM 119 C CG . ASN A 1 14 . . 20.358 11.833 16.172 1 9.38 ? ? ? ? ? ? 14 ASN A CG 1 + ATOM 120 O OD1 . ASN A 1 14 . . 20.996 11.67 15.128 1 10.37 ? ? ? ? ? ? 14 ASN A OD1 1 + ATOM 121 N ND2 . ASN A 1 14 . . 19.106 11.436 16.31 1 6.35 ? ? ? ? ? ? 14 ASN A ND2 1 + ATOM 122 N N . PHE A 1 15 . . 22.734 15.777 17.536 1 7.26 ? ? ? ? ? ? 15 ALA A N 1 + ATOM 123 C CA . PHE A 1 15 . . 22.385 17.198 17.681 1 9.06 ? ? ? ? ? ? 15 ALA A CA 1 + ATOM 124 C C . PHE A 1 15 . . 22.041 17.878 16.358 1 9.15 ? ? ? ? ? ? 15 ALA A C 1 + ATOM 125 O O . PHE A 1 15 . . 21.041 18.578 16.265 1 8.64 ? ? ? ? ? ? 15 ALA A O 1 + ATOM 126 C CB . PHE A 1 15 . . 23.524205 17.940832 18.36249 1 30 ? ? ? ? ? ? 15 ALA A CB 1 + ATOM 127 N N . GLU A 1 16 . . 22.878 17.699 15.342 1 11.17 ? ? ? ? ? ? 16 GLU A N 1 + ATOM 128 C CA . GLU A 1 16 . . 22.583 18.313 14.053 1 12.58 ? ? ? ? ? ? 16 GLU A CA 1 + ATOM 129 C C . GLU A 1 16 . . 21.271 17.797 13.468 1 11.71 ? ? ? ? ? ? 16 GLU A C 1 + ATOM 130 O O . GLU A 1 16 . . 20.503 18.567 12.888 1 12.66 ? ? ? ? ? ? 16 GLU A O 1 + ATOM 131 C CB . GLU A 1 16 . . 23.711 18.081 13.06 1 15.91 ? ? ? ? ? ? 16 GLU A CB 1 + ATOM 132 C CG . GLU A 1 16 . . 23.274 18.337 11.626 1 21.31 ? ? ? ? ? ? 16 GLU A CG 1 + ATOM 133 C CD . GLU A 1 16 . . 24.376 18.878 10.757 1 25.39 ? ? ? ? ? ? 16 GLU A CD 1 + ATOM 134 O OE1 . GLU A 1 16 . . 25.526 18.984 11.24 1 27.92 ? ? ? ? ? ? 16 GLU A OE1 1 + ATOM 135 O OE2 . GLU A 1 16 . . 24.084 19.213 9.588 1 28.6 ? ? ? ? ? ? 16 GLU A OE2 1 + ATOM 136 N N . GLU A 1 17 . . 21.018 16.497 13.619 1 11.67 ? ? ? ? ? ? 17 GLU A N 1 + ATOM 137 C CA . GLU A 1 17 . . 19.785 15.878 13.116 1 13.65 ? ? ? ? ? ? 17 GLU A CA 1 + ATOM 138 C C . GLU A 1 17 . . 18.529 16.49 13.767 1 13.48 ? ? ? ? ? ? 17 GLU A C 1 + ATOM 139 O O . GLU A 1 17 . . 17.49 16.662 13.115 1 11.68 ? ? ? ? ? ? 17 GLU A O 1 + ATOM 140 C CB . GLU A 1 17 . . 19.811 14.361 13.325 1 17.06 ? ? ? ? ? ? 17 GLU A CB 1 + ATOM 141 C CG . GLU A 1 17 . . 20.806 13.602 12.43 1 23.45 ? ? ? ? ? ? 17 GLU A CG 1 + ATOM 142 C CD . GLU A 1 17 . . 22.279 13.624 12.909 1 27.8 ? ? ? ? ? ? 17 GLU A CD 1 + ATOM 143 O OE1 . GLU A 1 17 . . 22.637 14.338 13.881 1 26.52 ? ? ? ? ? ? 17 GLU A OE1 1 + ATOM 144 O OE2 . GLU A 1 17 . . 23.097 12.897 12.291 1 31.8 ? ? ? ? ? ? 17 GLU A OE2 1 + ATOM 145 N N . LEU A 1 18 . . 18.64 16.834 15.048 1 10.82 ? ? ? ? ? ? 18 LEU A N 1 + ATOM 146 C CA . LEU A 1 18 . . 17.547 17.468 15.777 1 9.45 ? ? ? ? ? ? 18 LEU A CA 1 + ATOM 147 C C . LEU A 1 18 . . 17.302 18.849 15.155 1 9.27 ? ? ? ? ? ? 18 LEU A C 1 + ATOM 148 O O . LEU A 1 18 . . 16.153 19.246 14.927 1 9.04 ? ? ? ? ? ? 18 LEU A O 1 + ATOM 149 C CB . LEU A 1 18 . . 17.931 17.644 17.253 1 9.77 ? ? ? ? ? ? 18 LEU A CB 1 + ATOM 150 C CG . LEU A 1 18 . . 16.921 18.358 18.163 1 11.36 ? ? ? ? ? ? 18 LEU A CG 1 + ATOM 151 C CD1 . LEU A 1 18 . . 15.817 17.402 18.554 1 13.85 ? ? ? ? ? ? 18 LEU A CD1 1 + ATOM 152 C CD2 . LEU A 1 18 . . 17.616 18.876 19.409 1 12.69 ? ? ? ? ? ? 18 LEU A CD2 1 + ATOM 153 N N . LEU A 1 19 . . 18.387 19.568 14.864 1 10.75 ? ? ? ? ? ? 19 LEU A N 1 + ATOM 154 C CA . LEU A 1 19 . . 18.275 20.906 14.276 1 11.15 ? ? ? ? ? ? 19 LEU A CA 1 + ATOM 155 C C . LEU A 1 19 . . 17.671 20.873 12.874 1 12.52 ? ? ? ? ? ? 19 LEU A C 1 + ATOM 156 O O . LEU A 1 19 . . 16.932 21.777 12.485 1 10.05 ? ? ? ? ? ? 19 LEU A O 1 + ATOM 157 C CB . LEU A 1 19 . . 19.631 21.616 14.263 1 12.01 ? ? ? ? ? ? 19 LEU A CB 1 + ATOM 158 C CG . LEU A 1 19 . . 20.282 21.963 15.614 1 10.42 ? ? ? ? ? ? 19 LEU A CG 1 + ATOM 159 C CD1 . LEU A 1 19 . . 21.56 22.763 15.369 1 13.01 ? ? ? ? ? ? 19 LEU A CD1 1 + ATOM 160 C CD2 . LEU A 1 19 . . 19.312 22.742 16.513 1 11.45 ? ? ? ? ? ? 19 LEU A CD2 1 + ATOM 161 N N . LYS A 1 20 . . 17.944 19.795 12.15 1 14.41 ? ? ? ? ? ? 20 LYS A N 1 + ATOM 162 C CA . LYS A 1 20 . . 17.427 19.628 10.8 1 16.54 ? ? ? ? ? ? 20 LYS A CA 1 + ATOM 163 C C . LYS A 1 20 . . 15.902 19.512 10.832 1 16.17 ? ? ? ? ? ? 20 LYS A C 1 + ATOM 164 O O . LYS A 1 20 . . 15.201 20.164 10.053 1 15.9 ? ? ? ? ? ? 20 LYS A O 1 + ATOM 165 C CB . LYS A 1 20 . . 18.048 18.39 10.157 1 20.07 ? ? ? ? ? ? 20 LYS A CB 1 + ATOM 166 C CG . LYS A 1 20 . . 18.592 18.643 8.765 1 26.61 ? ? ? ? ? ? 20 LYS A CG 1 + ATOM 167 C CD . LYS A 1 20 . . 18.96 17.349 8.027 1 30.95 ? ? ? ? ? ? 20 LYS A CD 1 + ATOM 168 C CE . LYS A 1 20 . . 20.226 16.69 8.579 1 35.68 ? ? ? ? ? ? 20 LYS A CE 1 + ATOM 169 N NZ . LYS A 1 20 . . 21.485 17.466 8.342 1 39.27 ? ? ? ? ? ? 20 LYS A NZ 1 + ATOM 170 N N . VAL A 1 21 . . 15.395 18.7 11.759 1 15.31 ? ? ? ? ? ? 21 VAL A N 1 + ATOM 171 C CA . VAL A 1 21 . . 13.958 18.508 11.927 1 14.41 ? ? ? ? ? ? 21 VAL A CA 1 + ATOM 172 C C . VAL A 1 21 . . 13.275 19.831 12.316 1 15.02 ? ? ? ? ? ? 21 VAL A C 1 + ATOM 173 O O . VAL A 1 21 . . 12.15 20.119 11.878 1 13.59 ? ? ? ? ? ? 21 VAL A O 1 + ATOM 174 C CB . VAL A 1 21 . . 13.674 17.422 12.998 1 14.93 ? ? ? ? ? ? 21 VAL A CB 1 + ATOM 175 C CG1 . VAL A 1 21 . . 12.194 17.383 13.364 1 17.29 ? ? ? ? ? ? 21 VAL A CG1 1 + ATOM 176 C CG2 . VAL A 1 21 . . 14.115 16.082 12.482 1 15.09 ? ? ? ? ? ? 21 VAL A CG2 1 + ATOM 177 N N . LEU A 1 22 . . 13.966 20.643 13.119 1 14.52 ? ? ? ? ? ? 22 LEU A N 1 + ATOM 178 C CA . LEU A 1 22 . . 13.432 21.938 13.569 1 14.42 ? ? ? ? ? ? 22 LEU A CA 1 + ATOM 179 C C . LEU A 1 22 . . 13.478 22.984 12.467 1 15.49 ? ? ? ? ? ? 22 LEU A C 1 + ATOM 180 O O . LEU A 1 22 . . 13.038 24.115 12.666 1 16.81 ? ? ? ? ? ? 22 LEU A O 1 + ATOM 181 C CB . LEU A 1 22 . . 14.18 22.44 14.818 1 13.61 ? ? ? ? ? ? 22 LEU A CB 1 + ATOM 182 C CG . LEU A 1 22 . . 13.986 21.565 16.069 1 13.97 ? ? ? ? ? ? 22 LEU A CG 1 + ATOM 183 C CD1 . LEU A 1 22 . . 14.852 22.047 17.225 1 13.25 ? ? ? ? ? ? 22 LEU A CD1 1 + ATOM 184 C CD2 . LEU A 1 22 . . 12.525 21.58 16.467 1 14.62 ? ? ? ? ? ? 22 LEU A CD2 1 + ATOM 185 N N . GLY A 1 23 . . 14.062 22.618 11.328 1 16.41 ? ? ? ? ? ? 23 GLY A N 1 + ATOM 186 C CA . GLY A 1 23 . . 14.123 23.516 10.183 1 17.05 ? ? ? ? ? ? 23 GLY A CA 1 + ATOM 187 C C . GLY A 1 23 . . 15.241 24.539 10.125 1 18 ? ? ? ? ? ? 23 GLY A C 1 + ATOM 188 O O . GLY A 1 23 . . 15.112 25.545 9.425 1 19.45 ? ? ? ? ? ? 23 GLY A O 1 + ATOM 189 N N . VAL A 1 24 . . 16.32 24.315 10.869 1 14.78 ? ? ? ? ? ? 24 VAL A N 1 + ATOM 190 C CA . VAL A 1 24 . . 17.44 25.241 10.86 1 13.71 ? ? ? ? ? ? 24 VAL A CA 1 + ATOM 191 C C . VAL A 1 24 . . 18.289 24.983 9.607 1 15.09 ? ? ? ? ? ? 24 VAL A C 1 + ATOM 192 O O . VAL A 1 24 . . 18.679 23.84 9.334 1 14.12 ? ? ? ? ? ? 24 VAL A O 1 + ATOM 193 C CB . VAL A 1 24 . . 18.297 25.081 12.139 1 12.19 ? ? ? ? ? ? 24 VAL A CB 1 + ATOM 194 C CG1 . VAL A 1 24 . . 19.465 26.054 12.109 1 8.69 ? ? ? ? ? ? 24 VAL A CG1 1 + ATOM 195 C CG2 . VAL A 1 24 . . 17.416 25.294 13.388 1 11.37 ? ? ? ? ? ? 24 VAL A CG2 1 + ATOM 196 N N . ASN A 1 25 . . 18.595 26.047 8.866 1 15.37 ? ? ? ? ? ? 25 ASN A N 1 + ATOM 197 C CA . ASN A 1 25 . . 19.36 25.914 7.635 1 17.74 ? ? ? ? ? ? 25 ASN A CA 1 + ATOM 198 C C . ASN A 1 25 . . 20.808 25.466 7.819 1 18.29 ? ? ? ? ? ? 25 ASN A C 1 + ATOM 199 O O . ASN A 1 25 . . 21.377 25.592 8.903 1 18.05 ? ? ? ? ? ? 25 ASN A O 1 + ATOM 200 C CB . ASN A 1 25 . . 19.23 27.172 6.742 1 19.41 ? ? ? ? ? ? 25 ASN A CB 1 + ATOM 201 C CG . ASN A 1 25 . . 20.09 28.351 7.2 1 22.35 ? ? ? ? ? ? 25 ASN A CG 1 + ATOM 202 O OD1 . ASN A 1 25 . . 21.207 28.189 7.698 1 22.64 ? ? ? ? ? ? 25 ASN A OD1 1 + ATOM 203 N ND2 . ASN A 1 25 . . 19.602 29.558 6.933 1 24.15 ? ? ? ? ? ? 25 ASN A ND2 1 + ATOM 204 N N . VAL A 1 26 . . 21.398 24.971 6.733 1 18.67 ? ? ? ? ? ? 26 VAL A N 1 + ATOM 205 C CA . VAL A 1 26 . . 22.755 24.444 6.742 1 19.24 ? ? ? ? ? ? 26 VAL A CA 1 + ATOM 206 C C . VAL A 1 26 . . 23.825 25.28 7.421 1 18.39 ? ? ? ? ? ? 26 VAL A C 1 + ATOM 207 O O . VAL A 1 26 . . 24.558 24.764 8.261 1 18.5 ? ? ? ? ? ? 26 VAL A O 1 + ATOM 208 C CB . VAL A 1 26 . . 23.223 24.088 5.32 1 20.77 ? ? ? ? ? ? 26 VAL A CB 1 + ATOM 209 C CG1 . VAL A 1 26 . . 24.624 23.523 5.378 1 22.39 ? ? ? ? ? ? 26 VAL A CG1 1 + ATOM 210 C CG2 . VAL A 1 26 . . 22.276 23.084 4.698 1 21.28 ? ? ? ? ? ? 26 VAL A CG2 1 + ATOM 211 N N . MET A 1 27 . . 23.932 26.556 7.052 1 19 ? ? ? ? ? ? 27 MET A N 1 + ATOM 212 C CA . MET A 1 27 . . 24.948 27.433 7.628 1 19.54 ? ? ? ? ? ? 27 MET A CA 1 + ATOM 213 C C . MET A 1 27 . . 24.734 27.741 9.099 1 19.04 ? ? ? ? ? ? 27 MET A C 1 + ATOM 214 O O . MET A 1 27 . . 25.702 27.82 9.849 1 18.28 ? ? ? ? ? ? 27 MET A O 1 + ATOM 215 C CB . MET A 1 27 . . 25.104 28.736 6.83 1 23.31 ? ? ? ? ? ? 27 MET A CB 1 + ATOM 216 C CG . MET A 1 27 . . 25.955 28.602 5.552 1 29.99 ? ? ? ? ? ? 27 MET A CG 1 + ATOM 217 S SD . MET A 1 27 . . 24.975 28.527 4.01 1 37.48 ? ? ? ? ? ? 27 MET A SD 1 + ATOM 218 C CE . MET A 1 27 . . 26.198 29.15 2.776 1 35.24 ? ? ? ? ? ? 27 MET A CE 1 + ATOM 219 N N . LEU A 1 28 . . 23.48 27.932 9.507 1 16.74 ? ? ? ? ? ? 28 LEU A N 1 + ATOM 220 C CA . LEU A 1 28 . . 23.19 28.209 10.912 1 16.39 ? ? ? ? ? ? 28 LEU A CA 1 + ATOM 221 C C . LEU A 1 28 . . 23.477 26.954 11.722 1 16.86 ? ? ? ? ? ? 28 LEU A C 1 + ATOM 222 O O . LEU A 1 28 . . 23.954 27.038 12.852 1 15.09 ? ? ? ? ? ? 28 LEU A O 1 + ATOM 223 C CB . LEU A 1 28 . . 21.739 28.679 11.111 1 15.94 ? ? ? ? ? ? 28 LEU A CB 1 + ATOM 224 C CG . LEU A 1 28 . . 21.49 30.154 10.741 1 16.72 ? ? ? ? ? ? 28 LEU A CG 1 + ATOM 225 C CD1 . LEU A 1 28 . . 20.008 30.496 10.78 1 14.38 ? ? ? ? ? ? 28 LEU A CD1 1 + ATOM 226 C CD2 . LEU A 1 28 . . 22.302 31.074 11.665 1 12.81 ? ? ? ? ? ? 28 LEU A CD2 1 + ATOM 227 N N . ARG A 1 29 . . 23.228 25.791 11.121 1 16.05 ? ? ? ? ? ? 29 ARG A N 1 + ATOM 228 C CA . ARG A 1 29 . . 23.498 24.524 11.798 1 18.43 ? ? ? ? ? ? 29 ARG A CA 1 + ATOM 229 C C . ARG A 1 29 . . 24.98 24.377 12.076 1 19.22 ? ? ? ? ? ? 29 ARG A C 1 + ATOM 230 O O . ARG A 1 29 . . 25.383 23.987 13.171 1 17.97 ? ? ? ? ? ? 29 ARG A O 1 + ATOM 231 C CB . ARG A 1 29 . . 23.03 23.334 10.969 1 18.63 ? ? ? ? ? ? 29 ARG A CB 1 + ATOM 232 C CG . ARG A 1 29 . . 21.596 22.983 11.189 1 21.26 ? ? ? ? ? ? 29 ARG A CG 1 + ATOM 233 C CD . ARG A 1 29 . . 21.339 21.572 10.739 1 24.71 ? ? ? ? ? ? 29 ARG A CD 1 + ATOM 234 N NE . ARG A 1 29 . . 20.571 21.564 9.513 1 29.88 ? ? ? ? ? ? 29 ARG A NE 1 + ATOM 235 C CZ . ARG A 1 29 . . 21.019 21.147 8.34 1 29.19 ? ? ? ? ? ? 29 ARG A CZ 1 + ATOM 236 N NH1 . ARG A 1 29 . . 22.248 20.682 8.205 1 30.52 ? ? ? ? ? ? 29 ARG A NH1 1 + ATOM 237 N NH2 . ARG A 1 29 . . 20.232 21.233 7.295 1 31.61 ? ? ? ? ? ? 29 ARG A NH2 1 + ATOM 238 N N . LYS A 1 30 . . 25.79 24.709 11.078 1 19.76 ? ? ? ? ? ? 30 LYS A N 1 + ATOM 239 C CA . LYS A 1 30 . . 27.235 24.619 11.198 1 21.96 ? ? ? ? ? ? 30 LYS A CA 1 + ATOM 240 C C . LYS A 1 30 . . 27.706 25.418 12.417 1 20.91 ? ? ? ? ? ? 30 LYS A C 1 + ATOM 241 O O . LYS A 1 30 . . 28.47 24.916 13.239 1 22.15 ? ? ? ? ? ? 30 LYS A O 1 + ATOM 242 C CB . LYS A 1 30 . . 27.894 25.143 9.915 1 25.07 ? ? ? ? ? ? 30 LYS A CB 1 + ATOM 243 C CG . LYS A 1 30 . . 29.404 25.031 9.905 1 30.48 ? ? ? ? ? ? 30 LYS A CG 1 + ATOM 244 C CD . LYS A 1 30 . . 30.013 25.631 8.639 1 35.43 ? ? ? ? ? ? 30 LYS A CD 1 + ATOM 245 C CE . LYS A 1 30 . . 31.533 25.759 8.778 1 37.96 ? ? ? ? ? ? 30 LYS A CE 1 + ATOM 246 N NZ . LYS A 1 30 . . 32.18 26.388 7.584 1 41.61 ? ? ? ? ? ? 30 LYS A NZ 1 + ATOM 247 N N . ILE A 1 31 . . 27.208 26.643 12.544 1 18.38 ? ? ? ? ? ? 31 ILE A N 1 + ATOM 248 C CA . ILE A 1 31 . . 27.557 27.527 13.652 1 16.41 ? ? ? ? ? ? 31 ILE A CA 1 + ATOM 249 C C . ILE A 1 31 . . 27.105 26.932 14.989 1 15.39 ? ? ? ? ? ? 31 ILE A C 1 + ATOM 250 O O . ILE A 1 31 . . 27.888 26.855 15.93 1 14.9 ? ? ? ? ? ? 31 ILE A O 1 + ATOM 251 C CB . ILE A 1 31 . . 26.881 28.92 13.471 1 16.63 ? ? ? ? ? ? 31 ILE A CB 1 + ATOM 252 C CG1 . ILE A 1 31 . . 27.419 29.606 12.208 1 18.74 ? ? ? ? ? ? 31 ILE A CG1 1 + ATOM 253 C CG2 . ILE A 1 31 . . 27.071 29.791 14.713 1 15.71 ? ? ? ? ? ? 31 ILE A CG2 1 + ATOM 254 C CD1 . ILE A 1 31 . . 26.735 30.946 11.858 1 17.27 ? ? ? ? ? ? 31 ILE A CD1 1 + ATOM 255 N N . ALA A 1 32 . . 25.853 26.487 15.048 1 13.39 ? ? ? ? ? ? 32 ALA A N 1 + ATOM 256 C CA . ALA A 1 32 . . 25.271 25.93 16.267 1 12.76 ? ? ? ? ? ? 32 ALA A CA 1 + ATOM 257 C C . ALA A 1 32 . . 25.994 24.685 16.775 1 12.11 ? ? ? ? ? ? 32 ALA A C 1 + ATOM 258 O O . ALA A 1 32 . . 26.325 24.598 17.946 1 10.54 ? ? ? ? ? ? 32 ALA A O 1 + ATOM 259 C CB . ALA A 1 32 . . 23.79 25.638 16.04 1 12.45 ? ? ? ? ? ? 32 ALA A CB 1 + ATOM 260 N N . VAL A 1 33 . . 26.252 23.731 15.886 1 11.95 ? ? ? ? ? ? 33 VAL A N 1 + ATOM 261 C CA . VAL A 1 33 . . 26.932 22.49 16.256 1 13.8 ? ? ? ? ? ? 33 VAL A CA 1 + ATOM 262 C C . VAL A 1 33 . . 28.328 22.701 16.855 1 14 ? ? ? ? ? ? 33 VAL A C 1 + ATOM 263 O O . VAL A 1 33 . . 28.693 22.048 17.832 1 14.07 ? ? ? ? ? ? 33 VAL A O 1 + ATOM 264 C CB . VAL A 1 33 . . 27.016 21.504 15.044 1 13.56 ? ? ? ? ? ? 33 VAL A CB 1 + ATOM 265 C CG1 . VAL A 1 33 . . 27.909 20.318 15.375 1 16.07 ? ? ? ? ? ? 33 VAL A CG1 1 + ATOM 266 C CG2 . VAL A 1 33 . . 25.621 21.006 14.684 1 14.96 ? ? ? ? ? ? 33 VAL A CG2 1 + ATOM 267 N N . ALA A 1 34 . . 29.101 23.62 16.281 1 14.73 ? ? ? ? ? ? 34 ALA A N 1 + ATOM 268 C CA . ALA A 1 34 . . 30.443 23.898 16.78 1 14.95 ? ? ? ? ? ? 34 ALA A CA 1 + ATOM 269 C C . ALA A 1 34 . . 30.381 24.505 18.178 1 15.59 ? ? ? ? ? ? 34 ALA A C 1 + ATOM 270 O O . ALA A 1 34 . . 31.12 24.085 19.065 1 16.65 ? ? ? ? ? ? 34 ALA A O 1 + ATOM 271 C CB . ALA A 1 34 . . 31.191 24.844 15.833 1 16.1 ? ? ? ? ? ? 34 ALA A CB 1 + ATOM 272 N N . ALA A 1 35 . . 29.495 25.48 18.375 1 13.2 ? ? ? ? ? ? 35 ALA A N 1 + ATOM 273 C CA . ALA A 1 35 . . 29.371 26.134 19.671 1 13.04 ? ? ? ? ? ? 35 ALA A CA 1 + ATOM 274 C C . ALA A 1 35 . . 28.807 25.2 20.749 1 12.91 ? ? ? ? ? ? 35 ALA A C 1 + ATOM 275 O O . ALA A 1 35 . . 29.245 25.239 21.895 1 12.32 ? ? ? ? ? ? 35 ALA A O 1 + ATOM 276 C CB . ALA A 1 35 . . 28.517 27.387 19.552 1 12.14 ? ? ? ? ? ? 35 ALA A CB 1 + ATOM 277 N N . ALA A 1 36 . . 27.878 24.332 20.362 1 11.4 ? ? ? ? ? ? 36 ALA A N 1 + ATOM 278 C CA . ALA A 1 36 . . 27.253 23.416 21.312 1 12.63 ? ? ? ? ? ? 36 ALA A CA 1 + ATOM 279 C C . ALA A 1 36 . . 28.128 22.256 21.77 1 13.4 ? ? ? ? ? ? 36 ALA A C 1 + ATOM 280 O O . ALA A 1 36 . . 27.743 21.512 22.668 1 13.47 ? ? ? ? ? ? 36 ALA A O 1 + ATOM 281 C CB . ALA A 1 36 . . 25.952 22.883 20.744 1 11.79 ? ? ? ? ? ? 36 ALA A CB 1 + ATOM 282 N N . SER A 1 37 . . 29.286 22.08 21.148 1 13.86 ? ? ? ? ? ? 37 SER A N 1 + ATOM 283 C CA . SER A 1 37 . . 30.169 20.983 21.52 1 15.95 ? ? ? ? ? ? 37 SER A CA 1 + ATOM 284 C C . SER A 1 37 . . 30.938 21.245 22.818 1 16.46 ? ? ? ? ? ? 37 SER A C 1 + ATOM 285 O O . SER A 1 37 . . 31.488 20.32 23.406 1 18.23 ? ? ? ? ? ? 37 SER A O 1 + ATOM 286 C CB . SER A 1 37 . . 31.145 20.689 20.388 1 16.93 ? ? ? ? ? ? 37 SER A CB 1 + ATOM 287 O OG . SER A 1 37 . . 32.1 21.729 20.293 1 21.65 ? ? ? ? ? ? 37 SER A OG 1 + ATOM 288 N N . LYS A 1 38 . . 30.957 22.496 23.272 1 16.91 ? ? ? ? ? ? 38 LYS A N 1 + ATOM 289 C CA . LYS A 1 38 . . 31.657 22.869 24.502 1 18.36 ? ? ? ? ? ? 38 LYS A CA 1 + ATOM 290 C C . LYS A 1 38 . . 30.817 23.809 25.382 1 15.9 ? ? ? ? ? ? 38 LYS A C 1 + ATOM 291 O O . LYS A 1 38 . . 31.175 24.975 25.591 1 16.72 ? ? ? ? ? ? 38 LYS A O 1 + ATOM 292 C CB . LYS A 1 38 . . 33.004 23.539 24.156 1 23.99 ? ? ? ? ? ? 38 LYS A CB 1 + ATOM 293 C CG . LYS A 1 38 . . 32.907 24.607 23.046 1 30.97 ? ? ? ? ? ? 38 LYS A CG 1 + ATOM 294 C CD . LYS A 1 38 . . 34.25 25.32 22.792 1 36.44 ? ? ? ? ? ? 38 LYS A CD 1 + ATOM 295 C CE . LYS A 1 38 . . 34.266 26.098 21.456 1 38.7 ? ? ? ? ? ? 38 LYS A CE 1 + ATOM 296 N NZ . LYS A 1 38 . . 33.193 27.131 21.321 1 39.37 ? ? ? ? ? ? 38 LYS A NZ 1 + ATOM 297 N N . PRO A 1 39 . . 29.669 23.321 25.906 1 13.53 ? ? ? ? ? ? 39 PRO A N 1 + ATOM 298 C CA . PRO A 1 39 . . 28.851 24.201 26.747 1 11.87 ? ? ? ? ? ? 39 PRO A CA 1 + ATOM 299 C C . PRO A 1 39 . . 29.292 24.248 28.211 1 12.05 ? ? ? ? ? ? 39 PRO A C 1 + ATOM 300 O O . PRO A 1 39 . . 30.027 23.38 28.676 1 12.12 ? ? ? ? ? ? 39 PRO A O 1 + ATOM 301 C CB . PRO A 1 39 . . 27.469 23.56 26.649 1 9.34 ? ? ? ? ? ? 39 PRO A CB 1 + ATOM 302 C CG . PRO A 1 39 . . 27.779 22.131 26.593 1 10.32 ? ? ? ? ? ? 39 PRO A CG 1 + ATOM 303 C CD . PRO A 1 39 . . 29.009 22.02 25.703 1 10.86 ? ? ? ? ? ? 39 PRO A CD 1 + ATOM 304 N N . ALA A 1 40 . . 28.921 25.316 28.898 1 11.52 ? ? ? ? ? ? 40 ALA A N 1 + ATOM 305 C CA . ALA A 1 40 . . 29.192 25.423 30.329 1 11.84 ? ? ? ? ? ? 40 ALA A CA 1 + ATOM 306 C C . ALA A 1 40 . . 27.773 25.329 30.894 1 10.23 ? ? ? ? ? ? 40 ALA A C 1 + ATOM 307 O O . ALA A 1 40 . . 26.894 26.08 30.478 1 10.42 ? ? ? ? ? ? 40 ALA A O 1 + ATOM 308 C CB . ALA A 1 40 . . 29.83 26.767 30.673 1 11.4 ? ? ? ? ? ? 40 ALA A CB 1 + ATOM 309 N N . VAL A 1 41 . . 27.518 24.345 31.75 1 10.73 ? ? ? ? ? ? 41 VAL A N 1 + ATOM 310 C CA . VAL A 1 41 . . 26.185 24.169 32.333 1 9.92 ? ? ? ? ? ? 41 VAL A CA 1 + ATOM 311 C C . VAL A 1 41 . . 26.226 24.295 33.854 1 11.64 ? ? ? ? ? ? 41 VAL A C 1 + ATOM 312 O O . VAL A 1 41 . . 27.026 23.627 34.514 1 11.4 ? ? ? ? ? ? 41 VAL A O 1 + ATOM 313 C CB . VAL A 1 41 . . 25.594 22.772 31.987 1 10.67 ? ? ? ? ? ? 41 VAL A CB 1 + ATOM 314 C CG1 . VAL A 1 41 . . 24.204 22.596 32.612 1 11.34 ? ? ? ? ? ? 41 VAL A CG1 1 + ATOM 315 C CG2 . VAL A 1 41 . . 25.507 22.583 30.475 1 11.31 ? ? ? ? ? ? 41 VAL A CG2 1 + ATOM 316 N N . GLU A 1 42 . . 25.364 25.147 34.399 1 10.94 ? ? ? ? ? ? 42 GLU A N 1 + ATOM 317 C CA . GLU A 1 42 . . 25.271 25.327 35.845 1 12.4 ? ? ? ? ? ? 42 GLU A CA 1 + ATOM 318 C C . GLU A 1 42 . . 23.837 25.095 36.316 1 11.42 ? ? ? ? ? ? 42 GLU A C 1 + ATOM 319 O O . GLU A 1 42 . . 22.898 25.72 35.825 1 10.46 ? ? ? ? ? ? 42 GLU A O 1 + ATOM 320 C CB . GLU A 1 42 . . 25.711 26.721 36.27 1 16.26 ? ? ? ? ? ? 42 GLU A CB 1 + ATOM 321 C CG . GLU A 1 42 . . 25.495 26.947 37.768 1 23.78 ? ? ? ? ? ? 42 GLU A CG 1 + ATOM 322 C CD . GLU A 1 42 . . 25.944 28.311 38.242 1 27.94 ? ? ? ? ? ? 42 GLU A CD 1 + ATOM 323 O OE1 . GLU A 1 42 . . 25.308 29.329 37.872 1 29.92 ? ? ? ? ? ? 42 GLU A OE1 1 + ATOM 324 O OE2 . GLU A 1 42 . . 26.935 28.351 39.002 1 32.64 ? ? ? ? ? ? 42 GLU A OE2 1 + ATOM 325 N N . ILE A 1 43 . . 23.673 24.176 37.261 1 10.55 ? ? ? ? ? ? 43 ILE A N 1 + ATOM 326 C CA . ILE A 1 43 . . 22.362 23.864 37.794 1 10.69 ? ? ? ? ? ? 43 ILE A CA 1 + ATOM 327 C C . ILE A 1 43 . . 22.36 24.12 39.3 1 11.07 ? ? ? ? ? ? 43 ILE A C 1 + ATOM 328 O O . ILE A 1 43 . . 23.307 23.764 39.992 1 10.83 ? ? ? ? ? ? 43 ILE A O 1 + ATOM 329 C CB . ILE A 1 43 . . 21.996 22.374 37.552 1 10.47 ? ? ? ? ? ? 43 ILE A CB 1 + ATOM 330 C CG1 . ILE A 1 43 . . 21.974 22.072 36.056 1 10.46 ? ? ? ? ? ? 43 ILE A CG1 1 + ATOM 331 C CG2 . ILE A 1 43 . . 20.636 22.031 38.186 1 10.34 ? ? ? ? ? ? 43 ILE A CG2 1 + ATOM 332 C CD1 . ILE A 1 43 . . 21.607 20.639 35.726 1 9 ? ? ? ? ? ? 43 ILE A CD1 1 + ATOM 333 N N . LYS A 1 44 . . 21.315 24.784 39.778 1 12.26 ? ? ? ? ? ? 44 LYS A N 1 + ATOM 334 C CA . LYS A 1 44 . . 21.127 25.051 41.201 1 13.96 ? ? ? ? ? ? 44 LYS A CA 1 + ATOM 335 C C . LYS A 1 44 . . 19.729 24.528 41.516 1 14.16 ? ? ? ? ? ? 44 LYS A C 1 + ATOM 336 O O . LYS A 1 44 . . 18.749 24.92 40.873 1 14.12 ? ? ? ? ? ? 44 LYS A O 1 + ATOM 337 C CB . LYS A 1 44 . . 21.22 26.545 41.503 1 16.58 ? ? ? ? ? ? 44 LYS A CB 1 + ATOM 338 C CG . LYS A 1 44 . . 22.58 27.15 41.17 1 22.9 ? ? ? ? ? ? 44 LYS A CG 1 + ATOM 339 C CD . LYS A 1 44 . . 22.571 28.654 41.385 1 29.01 ? ? ? ? ? ? 44 LYS A CD 1 + ATOM 340 C CE . LYS A 1 44 . . 23.89 29.293 40.982 1 31.56 ? ? ? ? ? ? 44 LYS A CE 1 + ATOM 341 N NZ . LYS A 1 44 . . 23.818 30.781 41.111 1 34.7 ? ? ? ? ? ? 44 LYS A NZ 1 + ATOM 342 N N . GLN A 1 45 . . 19.649 23.594 42.46 1 15.66 ? ? ? ? ? ? 45 GLN A N 1 + ATOM 343 C CA . GLN A 1 45 . . 18.377 22.993 42.852 1 16.03 ? ? ? ? ? ? 45 GLN A CA 1 + ATOM 344 C C . GLN A 1 45 . . 18.098 23.182 44.342 1 17.6 ? ? ? ? ? ? 45 GLN A C 1 + ATOM 345 O O . GLN A 1 45 . . 18.989 23.024 45.164 1 17.17 ? ? ? ? ? ? 45 GLN A O 1 + ATOM 346 C CB . GLN A 1 45 . . 18.397 21.498 42.544 1 15.51 ? ? ? ? ? ? 45 GLN A CB 1 + ATOM 347 C CG . GLN A 1 45 . . 17.168 20.744 43.015 1 13.62 ? ? ? ? ? ? 45 GLN A CG 1 + ATOM 348 C CD . GLN A 1 45 . . 17.312 19.256 42.838 1 15.68 ? ? ? ? ? ? 45 GLN A CD 1 + ATOM 349 O OE1 . GLN A 1 45 . . 18.348 18.769 42.397 1 18.84 ? ? ? ? ? ? 45 GLN A OE1 1 + ATOM 350 N NE2 . GLN A 1 45 . . 16.276 18.521 43.177 1 16.73 ? ? ? ? ? ? 45 GLN A NE2 1 + ATOM 351 N N . GLU A 1 46 . . 16.868 23.551 44.67 1 18.48 ? ? ? ? ? ? 46 GLU A N 1 + ATOM 352 C CA . GLU A 1 46 . . 16.441 23.718 46.062 1 21.26 ? ? ? ? ? ? 46 GLU A CA 1 + ATOM 353 C C . GLU A 1 46 . . 15.108 23.004 46.105 1 19.06 ? ? ? ? ? ? 46 GLU A C 1 + ATOM 354 O O . GLU A 1 46 . . 14.08 23.589 45.784 1 20.08 ? ? ? ? ? ? 46 GLU A O 1 + ATOM 355 C CB . GLU A 1 46 . . 16.239 25.194 46.408 1 26.45 ? ? ? ? ? ? 46 GLU A CB 1 + ATOM 356 C CG . GLU A 1 46 . . 17.284 25.787 47.361 1 37.46 ? ? ? ? ? ? 46 GLU A CG 1 + ATOM 357 C CD . GLU A 1 46 . . 17.093 25.374 48.832 1 42.24 ? ? ? ? ? ? 46 GLU A CD 1 + ATOM 358 O OE1 . GLU A 1 46 . . 16.192 25.944 49.501 1 44.05 ? ? ? ? ? ? 46 GLU A OE1 1 + ATOM 359 O OE2 . GLU A 1 46 . . 17.867 24.507 49.32 1 44.14 ? ? ? ? ? ? 46 GLU A OE2 1 + ATOM 360 N N . GLY A 1 47 . . 15.131 21.72 46.429 1 18.35 ? ? ? ? ? ? 47 GLY A N 1 + ATOM 361 C CA . GLY A 1 47 . . 13.893 20.97 46.463 1 18.96 ? ? ? ? ? ? 47 GLY A CA 1 + ATOM 362 C C . GLY A 1 47 . . 13.382 20.755 45.053 1 18.27 ? ? ? ? ? ? 47 GLY A C 1 + ATOM 363 O O . GLY A 1 47 . . 14.067 20.157 44.238 1 18.05 ? ? ? ? ? ? 47 GLY A O 1 + ATOM 364 N N . ASP A 1 48 . . 12.194 21.262 44.755 1 16.66 ? ? ? ? ? ? 48 ASP A N 1 + ATOM 365 C CA . ASP A 1 48 . . 11.617 21.107 43.42 1 16.86 ? ? ? ? ? ? 48 ASP A CA 1 + ATOM 366 C C . ASP A 1 48 . . 11.771 22.378 42.566 1 15.92 ? ? ? ? ? ? 48 ASP A C 1 + ATOM 367 O O . ASP A 1 48 . . 11.139 22.511 41.504 1 14.5 ? ? ? ? ? ? 48 ASP A O 1 + ATOM 368 C CB . ASP A 1 48 . . 10.136 20.694 43.513 1 19 ? ? ? ? ? ? 48 ASP A CB 1 + ATOM 369 C CG . ASP A 1 48 . . 9.943 19.221 43.897 1 21.49 ? ? ? ? ? ? 48 ASP A CG 1 + ATOM 370 O OD1 . ASP A 1 48 . . 10.901 18.406 43.84 1 23.51 ? ? ? ? ? ? 48 ASP A OD1 1 + ATOM 371 O OD2 . ASP A 1 48 . . 8.802 18.868 44.243 1 25.04 ? ? ? ? ? ? 48 ASP A OD2 1 + ATOM 372 N N . THR A 1 49 . . 12.61 23.299 43.042 1 13.75 ? ? ? ? ? ? 49 THR A N 1 + ATOM 373 C CA . THR A 1 49 . . 12.87 24.551 42.348 1 13.82 ? ? ? ? ? ? 49 THR A CA 1 + ATOM 374 C C . THR A 1 49 . . 14.231 24.46 41.678 1 13.22 ? ? ? ? ? ? 49 THR A C 1 + ATOM 375 O O . THR A 1 49 . . 15.235 24.152 42.322 1 12.56 ? ? ? ? ? ? 49 THR A O 1 + ATOM 376 C CB . THR A 1 49 . . 12.847 25.741 43.316 1 16.1 ? ? ? ? ? ? 49 THR A CB 1 + ATOM 377 O OG1 . THR A 1 49 . . 11.556 25.815 43.941 1 17.94 ? ? ? ? ? ? 49 THR A OG1 1 + ATOM 378 C CG2 . THR A 1 49 . . 13.1 27.037 42.571 1 16.15 ? ? ? ? ? ? 49 THR A CG2 1 + ATOM 379 N N . PHE A 1 50 . . 14.266 24.794 40.392 1 12.2 ? ? ? ? ? ? 50 PHE A N 1 + ATOM 380 C CA . PHE A 1 50 . . 15.485 24.704 39.602 1 10.82 ? ? ? ? ? ? 50 PHE A CA 1 + ATOM 381 C C . PHE A 1 50 . . 15.842 25.979 38.855 1 10.4 ? ? ? ? ? ? 50 PHE A C 1 + ATOM 382 O O . PHE A 1 50 . . 14.968 26.758 38.46 1 9.9 ? ? ? ? ? ? 50 PHE A O 1 + ATOM 383 C CB . PHE A 1 50 . . 15.338 23.591 38.547 1 10.78 ? ? ? ? ? ? 50 PHE A CB 1 + ATOM 384 C CG . PHE A 1 50 . . 15.316 22.192 39.107 1 13.13 ? ? ? ? ? ? 50 PHE A CG 1 + ATOM 385 C CD1 . PHE A 1 50 . . 14.146 21.653 39.634 1 11.97 ? ? ? ? ? ? 50 PHE A CD1 1 + ATOM 386 C CD2 . PHE A 1 50 . . 16.464 21.401 39.079 1 14.34 ? ? ? ? ? ? 50 PHE A CD2 1 + ATOM 387 C CE1 . PHE A 1 50 . . 14.113 20.367 40.12 1 12.69 ? ? ? ? ? ? 50 PHE A CE1 1 + ATOM 388 C CE2 . PHE A 1 50 . . 16.439 20.098 39.569 1 14.64 ? ? ? ? ? ? 50 PHE A CE2 1 + ATOM 389 C CZ . PHE A 1 50 . . 15.258 19.582 40.092 1 13.15 ? ? ? ? ? ? 50 PHE A CZ 1 + ATOM 390 N N . TYR A 1 51 . . 17.147 26.165 38.678 1 10.37 ? ? ? ? ? ? 51 TYR A N 1 + ATOM 391 C CA . TYR A 1 51 . . 17.709 27.258 37.91 1 10.95 ? ? ? ? ? ? 51 TYR A CA 1 + ATOM 392 C C . TYR A 1 51 . . 18.714 26.513 37.039 1 9.84 ? ? ? ? ? ? 51 TYR A C 1 + ATOM 393 O O . TYR A 1 51 . . 19.54 25.761 37.547 1 9.78 ? ? ? ? ? ? 51 TYR A O 1 + ATOM 394 C CB . TYR A 1 51 . . 18.436 28.284 38.79 1 12.57 ? ? ? ? ? ? 51 TYR A CB 1 + ATOM 395 C CG . TYR A 1 51 . . 19.396 29.178 38.014 1 12.91 ? ? ? ? ? ? 51 TYR A CG 1 + ATOM 396 C CD1 . TYR A 1 51 . . 18.939 30.302 37.327 1 15.83 ? ? ? ? ? ? 51 TYR A CD1 1 + ATOM 397 C CD2 . TYR A 1 51 . . 20.762 28.896 37.974 1 14.05 ? ? ? ? ? ? 51 TYR A CD2 1 + ATOM 398 C CE1 . TYR A 1 51 . . 19.822 31.126 36.621 1 16.52 ? ? ? ? ? ? 51 TYR A CE1 1 + ATOM 399 C CE2 . TYR A 1 51 . . 21.655 29.705 37.275 1 14.62 ? ? ? ? ? ? 51 TYR A CE2 1 + ATOM 400 C CZ . TYR A 1 51 . . 21.179 30.818 36.604 1 16.59 ? ? ? ? ? ? 51 TYR A CZ 1 + ATOM 401 O OH . TYR A 1 51 . . 22.06 31.633 35.932 1 17.52 ? ? ? ? ? ? 51 TYR A OH 1 + ATOM 402 N N . ILE A 1 52 . . 18.61 26.676 35.726 1 10.57 ? ? ? ? ? ? 52 ILE A N 1 + ATOM 403 C CA . ILE A 1 52 . . 19.52 26.004 34.801 1 9.09 ? ? ? ? ? ? 52 ILE A CA 1 + ATOM 404 C C . ILE A 1 52 . . 20.066 27.02 33.801 1 8.55 ? ? ? ? ? ? 52 ILE A C 1 + ATOM 405 O O . ILE A 1 52 . . 19.296 27.652 33.086 1 10.49 ? ? ? ? ? ? 52 ILE A O 1 + ATOM 406 C CB . ILE A 1 52 . . 18.807 24.859 34.026 1 8.96 ? ? ? ? ? ? 52 ILE A CB 1 + ATOM 407 C CG1 . ILE A 1 52 . . 18.242 23.814 35.013 1 9.15 ? ? ? ? ? ? 52 ILE A CG1 1 + ATOM 408 C CG2 . ILE A 1 52 . . 19.792 24.189 33.07 1 10.39 ? ? ? ? ? ? 52 ILE A CG2 1 + ATOM 409 C CD1 . ILE A 1 52 . . 17.585 22.616 34.366 1 8.1 ? ? ? ? ? ? 52 ILE A CD1 1 + ATOM 410 N N . LYS A 1 53 . . 21.388 27.197 33.791 1 8.61 ? ? ? ? ? ? 53 LYS A N 1 + ATOM 411 C CA . LYS A 1 53 . . 22.049 28.115 32.868 1 9.66 ? ? ? ? ? ? 53 LYS A CA 1 + ATOM 412 C C . LYS A 1 53 . . 22.939 27.319 31.924 1 8.71 ? ? ? ? ? ? 53 LYS A C 1 + ATOM 413 O O . LYS A 1 53 . . 23.815 26.583 32.362 1 7.58 ? ? ? ? ? ? 53 LYS A O 1 + ATOM 414 C CB . LYS A 1 53 . . 22.909 29.12 33.611 1 10.6 ? ? ? ? ? ? 53 LYS A CB 1 + ATOM 415 C CG . LYS A 1 53 . . 23.58 30.135 32.688 1 14.21 ? ? ? ? ? ? 53 LYS A CG 1 + ATOM 416 C CD . LYS A 1 53 . . 24.496 31.006 33.505 1 20.27 ? ? ? ? ? ? 53 LYS A CD 1 + ATOM 417 C CE . LYS A 1 53 . . 24.831 32.319 32.828 1 26.91 ? ? ? ? ? ? 53 LYS A CE 1 + ATOM 418 N NZ . LYS A 1 53 . . 25.878 33.009 33.659 1 29.12 ? ? ? ? ? ? 53 LYS A NZ 1 + ATOM 419 N N . THR A 1 54 . . 22.686 27.445 30.625 1 8.49 ? ? ? ? ? ? 54 THR A N 1 + ATOM 420 C CA . THR A 1 54 . . 23.478 26.747 29.628 1 7.98 ? ? ? ? ? ? 54 THR A CA 1 + ATOM 421 C C . THR A 1 54 . . 24.118 27.82 28.764 1 8.23 ? ? ? ? ? ? 54 THR A C 1 + ATOM 422 O O . THR A 1 54 . . 23.433 28.584 28.087 1 8.4 ? ? ? ? ? ? 54 THR A O 1 + ATOM 423 C CB . THR A 1 54 . . 22.621 25.817 28.789 1 8.33 ? ? ? ? ? ? 54 THR A CB 1 + ATOM 424 O OG1 . THR A 1 54 . . 21.896 24.946 29.66 1 9.95 ? ? ? ? ? ? 54 THR A OG1 1 + ATOM 425 C CG2 . THR A 1 54 . . 23.505 24.976 27.873 1 4.95 ? ? ? ? ? ? 54 THR A CG2 1 + ATOM 426 N N . SER A 1 55 . . 25.444 27.84 28.758 1 8.75 ? ? ? ? ? ? 55 SER A N 1 + ATOM 427 C CA . SER A 1 55 . . 26.171 28.865 28.047 1 10.5 ? ? ? ? ? ? 55 SER A CA 1 + ATOM 428 C C . SER A 1 55 . . 27.116 28.382 26.95 1 9.24 ? ? ? ? ? ? 55 SER A C 1 + ATOM 429 O O . SER A 1 55 . . 27.802 27.37 27.101 1 8.98 ? ? ? ? ? ? 55 SER A O 1 + ATOM 430 C CB . SER A 1 55 . . 26.934 29.694 29.082 1 13.09 ? ? ? ? ? ? 55 SER A CB 1 + ATOM 431 O OG . SER A 1 55 . . 27.781 30.646 28.473 1 23.11 ? ? ? ? ? ? 55 SER A OG 1 + ATOM 432 N N . THR A 1 56 . . 27.091 29.094 25.825 1 8.86 ? ? ? ? ? ? 56 THR A N 1 + ATOM 433 C CA . THR A 1 56 . . 27.978 28.831 24.684 1 8.05 ? ? ? ? ? ? 56 THR A CA 1 + ATOM 434 C C . THR A 1 56 . . 28.393 30.215 24.138 1 8.09 ? ? ? ? ? ? 56 THR A C 1 + ATOM 435 O O . THR A 1 56 . . 27.834 31.237 24.525 1 7.17 ? ? ? ? ? ? 56 THR A O 1 + ATOM 436 C CB . THR A 1 56 . . 27.296 28.024 23.534 1 6.7 ? ? ? ? ? ? 56 THR A CB 1 + ATOM 437 O OG1 . THR A 1 56 . . 26.294 28.829 22.909 1 9.76 ? ? ? ? ? ? 56 THR A OG1 1 + ATOM 438 C CG2 . THR A 1 56 . . 26.653 26.751 24.049 1 7.76 ? ? ? ? ? ? 56 THR A CG2 1 + ATOM 439 N N . THR A 1 57 . . 29.381 30.242 23.249 1 9.17 ? ? ? ? ? ? 57 THR A N 1 + ATOM 440 C CA . THR A 1 57 . . 29.871 31.485 22.644 1 8.49 ? ? ? ? ? ? 57 THR A CA 1 + ATOM 441 C C . THR A 1 57 . . 28.82 32.222 21.802 1 7.5 ? ? ? ? ? ? 57 THR A C 1 + ATOM 442 O O . THR A 1 57 . . 28.952 33.412 21.565 1 9.4 ? ? ? ? ? ? 57 THR A O 1 + ATOM 443 C CB . THR A 1 57 . . 31.091 31.205 21.716 1 9.12 ? ? ? ? ? ? 57 THR A CB 1 + ATOM 444 O OG1 . THR A 1 57 . . 30.758 30.171 20.786 1 9.41 ? ? ? ? ? ? 57 THR A OG1 1 + ATOM 445 C CG2 . THR A 1 57 . . 32.297 30.775 22.516 1 11.48 ? ? ? ? ? ? 57 THR A CG2 1 + ATOM 446 N N . VAL A 1 58 . . 27.786 31.51 21.356 1 8.04 ? ? ? ? ? ? 58 VAL A N 1 + ATOM 447 C CA . VAL A 1 58 . . 26.733 32.09 20.5 1 9.09 ? ? ? ? ? ? 58 VAL A CA 1 + ATOM 448 C C . VAL A 1 58 . . 25.328 32.224 21.102 1 8.67 ? ? ? ? ? ? 58 VAL A C 1 + ATOM 449 O O . VAL A 1 58 . . 24.466 32.892 20.531 1 6.97 ? ? ? ? ? ? 58 VAL A O 1 + ATOM 450 C CB . VAL A 1 58 . . 26.602 31.287 19.155 1 9.96 ? ? ? ? ? ? 58 VAL A CB 1 + ATOM 451 C CG1 . VAL A 1 58 . . 27.976 31.161 18.454 1 11.08 ? ? ? ? ? ? 58 VAL A CG1 1 + ATOM 452 C CG2 . VAL A 1 58 . . 26.01 29.89 19.404 1 9.41 ? ? ? ? ? ? 58 VAL A CG2 1 + ATOM 453 N N . ARG A 1 59 . . 25.1 31.62 22.266 1 8.88 ? ? ? ? ? ? 59 ARG A N 1 + ATOM 454 C CA . ARG A 1 59 . . 23.783 31.655 22.882 1 9.95 ? ? ? ? ? ? 59 ARG A CA 1 + ATOM 455 C C . ARG A 1 59 . . 23.843 31.14 24.303 1 10.14 ? ? ? ? ? ? 59 ARG A C 1 + ATOM 456 O O . ARG A 1 59 . . 24.44 30.108 24.556 1 10.1 ? ? ? ? ? ? 59 ARG A O 1 + ATOM 457 C CB . ARG A 1 59 . . 22.837 30.751 22.074 1 13.11 ? ? ? ? ? ? 59 ARG A CB 1 + ATOM 458 C CG . ARG A 1 59 . . 21.417 30.569 22.623 1 16.8 ? ? ? ? ? ? 59 ARG A CG 1 + ATOM 459 C CD . ARG A 1 59 . . 20.521 29.961 21.535 1 18.74 ? ? ? ? ? ? 59 ARG A CD 1 + ATOM 460 N NE . ARG A 1 59 . . 19.25 29.44 22.032 1 20.63 ? ? ? ? ? ? 59 ARG A NE 1 + ATOM 461 C CZ . ARG A 1 59 . . 18.147 30.165 22.193 1 22.94 ? ? ? ? ? ? 59 ARG A CZ 1 + ATOM 462 N NH1 . ARG A 1 59 . . 18.138 31.462 21.894 1 22.55 ? ? ? ? ? ? 59 ARG A NH1 1 + ATOM 463 N NH2 . ARG A 1 59 . . 17.051 29.594 22.686 1 23.68 ? ? ? ? ? ? 59 ARG A NH2 1 + ATOM 464 N N . THR A 1 60 . . 23.183 31.849 25.211 1 11.23 ? ? ? ? ? ? 60 THR A N 1 + ATOM 465 C CA . THR A 1 60 . . 23.12 31.458 26.611 1 11.84 ? ? ? ? ? ? 60 THR A CA 1 + ATOM 466 C C . THR A 1 60 . . 21.65 31.5 27.005 1 11.73 ? ? ? ? ? ? 60 THR A C 1 + ATOM 467 O O . THR A 1 60 . . 20.934 32.423 26.62 1 13.69 ? ? ? ? ? ? 60 THR A O 1 + ATOM 468 C CB . THR A 1 60 . . 23.916 32.451 27.519 1 10.13 ? ? ? ? ? ? 60 THR A CB 1 + ATOM 469 O OG1 . THR A 1 60 . . 25.32 32.302 27.276 1 10.55 ? ? ? ? ? ? 60 THR A OG1 1 + ATOM 470 C CG2 . THR A 1 60 . . 23.632 32.181 29.003 1 11.01 ? ? ? ? ? ? 60 THR A CG2 1 + ATOM 471 N N . THR A 1 61 . . 21.183 30.47 27.706 1 11.78 ? ? ? ? ? ? 61 THR A N 1 + ATOM 472 C CA . THR A 1 61 . . 19.797 30.413 28.175 1 11.54 ? ? ? ? ? ? 61 THR A CA 1 + ATOM 473 C C . THR A 1 61 . . 19.831 30.214 29.686 1 10.88 ? ? ? ? ? ? 61 THR A C 1 + ATOM 474 O O . THR A 1 61 . . 20.734 29.57 30.205 1 9.63 ? ? ? ? ? ? 61 THR A O 1 + ATOM 475 C CB . THR A 1 61 . . 18.965 29.229 27.539 1 12.65 ? ? ? ? ? ? 61 THR A CB 1 + ATOM 476 O OG1 . THR A 1 61 . . 19.563 27.976 27.874 1 14.13 ? ? ? ? ? ? 61 THR A OG1 1 + ATOM 477 C CG2 . THR A 1 61 . . 18.889 29.336 26.012 1 14.15 ? ? ? ? ? ? 61 THR A CG2 1 + ATOM 478 N N . GLU A 1 62 . . 18.878 30.828 30.382 1 12.14 ? ? ? ? ? ? 62 GLU A N 1 + ATOM 479 C CA . GLU A 1 62 . . 18.749 30.698 31.833 1 12.88 ? ? ? ? ? ? 62 GLU A CA 1 + ATOM 480 C C . GLU A 1 62 . . 17.283 30.444 32.1 1 12.21 ? ? ? ? ? ? 62 GLU A C 1 + ATOM 481 O O . GLU A 1 62 . . 16.45 31.27 31.745 1 13.95 ? ? ? ? ? ? 62 GLU A O 1 + ATOM 482 C CB . GLU A 1 62 . . 19.151 31.99 32.538 1 16.15 ? ? ? ? ? ? 62 GLU A CB 1 + ATOM 483 C CG . GLU A 1 62 . . 20.585 32.344 32.326 1 23.65 ? ? ? ? ? ? 62 GLU A CG 1 + ATOM 484 C CD . GLU A 1 62 . . 20.961 33.649 32.979 1 29.9 ? ? ? ? ? ? 62 GLU A CD 1 + ATOM 485 O OE1 . GLU A 1 62 . . 20.969 33.703 34.229 1 31.84 ? ? ? ? ? ? 62 GLU A OE1 1 + ATOM 486 O OE2 . GLU A 1 62 . . 21.258 34.616 32.236 1 33.89 ? ? ? ? ? ? 62 GLU A OE2 1 + ATOM 487 N N . ILE A 1 63 . . 16.943 29.292 32.657 1 10.43 ? ? ? ? ? ? 63 ILE A N 1 + ATOM 488 C CA . ILE A 1 63 . . 15.548 29.021 32.946 1 11.02 ? ? ? ? ? ? 63 ILE A CA 1 + ATOM 489 C C . ILE A 1 63 . . 15.352 28.816 34.446 1 11.6 ? ? ? ? ? ? 63 ILE A C 1 + ATOM 490 O O . ILE A 1 63 . . 16.286 28.434 35.144 1 9.2 ? ? ? ? ? ? 63 ILE A O 1 + ATOM 491 C CB . ILE A 1 63 . . 14.976 27.816 32.125 1 11.28 ? ? ? ? ? ? 63 ILE A CB 1 + ATOM 492 C CG1 . ILE A 1 63 . . 15.717 26.519 32.431 1 10.6 ? ? ? ? ? ? 63 ILE A CG1 1 + ATOM 493 C CG2 . ILE A 1 63 . . 15.02 28.129 30.638 1 11.62 ? ? ? ? ? ? 63 ILE A CG2 1 + ATOM 494 C CD1 . ILE A 1 63 . . 15.126 25.293 31.72 1 13.4 ? ? ? ? ? ? 63 ILE A CD1 1 + ATOM 495 N N . ASN A 1 64 . . 14.184 29.219 34.933 1 12.13 ? ? ? ? ? ? 64 ASN A N 1 + ATOM 496 C CA . ASN A 1 64 . . 13.824 29.083 36.343 1 14.79 ? ? ? ? ? ? 64 ASN A CA 1 + ATOM 497 C C . ASN A 1 64 . . 12.451 28.441 36.375 1 13.29 ? ? ? ? ? ? 64 ASN A C 1 + ATOM 498 O O . ASN A 1 64 . . 11.49 28.976 35.802 1 13.29 ? ? ? ? ? ? 64 ASN A O 1 + ATOM 499 C CB . ASN A 1 64 . . 13.732 30.45 37.054 1 16.87 ? ? ? ? ? ? 64 ASN A CB 1 + ATOM 500 C CG . ASN A 1 64 . . 15.079 31.089 37.279 1 20.91 ? ? ? ? ? ? 64 ASN A CG 1 + ATOM 501 O OD1 . ASN A 1 64 . . 15.775 30.764 38.238 1 22.91 ? ? ? ? ? ? 64 ASN A OD1 1 + ATOM 502 N ND2 . ASN A 1 64 . . 15.459 32.007 36.393 1 22.2 ? ? ? ? ? ? 64 ASN A ND2 1 + ATOM 503 N N . PHE A 1 65 . . 12.347 27.301 37.044 1 12.9 ? ? ? ? ? ? 65 PHE A N 1 + ATOM 504 C CA . PHE A 1 65 . . 11.058 26.641 37.132 1 12.63 ? ? ? ? ? ? 65 PHE A CA 1 + ATOM 505 C C . PHE A 1 65 . . 10.858 25.841 38.41 1 13.07 ? ? ? ? ? ? 65 PHE A C 1 + ATOM 506 O O . PHE A 1 65 . . 11.811 25.531 39.121 1 12.5 ? ? ? ? ? ? 65 PHE A O 1 + ATOM 507 C CB . PHE A 1 65 . . 10.829 25.731 35.922 1 11.31 ? ? ? ? ? ? 65 PHE A CB 1 + ATOM 508 C CG . PHE A 1 65 . . 11.794 24.586 35.825 1 12.32 ? ? ? ? ? ? 65 PHE A CG 1 + ATOM 509 C CD1 . PHE A 1 65 . . 11.549 23.386 36.494 1 10.31 ? ? ? ? ? ? 65 PHE A CD1 1 + ATOM 510 C CD2 . PHE A 1 65 . . 12.947 24.706 35.07 1 11.23 ? ? ? ? ? ? 65 PHE A CD2 1 + ATOM 511 C CE1 . PHE A 1 65 . . 12.441 22.329 36.413 1 11 ? ? ? ? ? ? 65 PHE A CE1 1 + ATOM 512 C CE2 . PHE A 1 65 . . 13.847 23.645 34.984 1 11.69 ? ? ? ? ? ? 65 PHE A CE2 1 + ATOM 513 C CZ . PHE A 1 65 . . 13.593 22.461 35.655 1 12.2 ? ? ? ? ? ? 65 PHE A CZ 1 + ATOM 514 N N . LYS A 1 66 . . 9.599 25.56 38.713 1 13.15 ? ? ? ? ? ? 66 LYS A N 1 + ATOM 515 C CA . LYS A 1 66 . . 9.251 24.735 39.849 1 13.41 ? ? ? ? ? ? 66 LYS A CA 1 + ATOM 516 C C . LYS A 1 66 . . 8.555 23.552 39.178 1 12.17 ? ? ? ? ? ? 66 LYS A C 1 + ATOM 517 O O . LYS A 1 66 . . 7.763 23.747 38.251 1 12.93 ? ? ? ? ? ? 66 LYS A O 1 + ATOM 518 C CB . LYS A 1 66 . . 8.313 25.498 40.8 1 16.68 ? ? ? ? ? ? 66 LYS A CB 1 + ATOM 519 C CG . LYS A 1 66 . . 7.722 24.639 41.907 1 24.6 ? ? ? ? ? ? 66 LYS A CG 1 + ATOM 520 C CD . LYS A 1 66 . . 7.391 25.453 43.165 1 28.53 ? ? ? ? ? ? 66 LYS A CD 1 + ATOM 521 C CE . LYS A 1 66 . . 6.664 24.585 44.213 1 32.17 ? ? ? ? ? ? 66 LYS A CE 1 + ATOM 522 N NZ . LYS A 1 66 . . 7.393 23.332 44.604 1 32.54 ? ? ? ? ? ? 66 LYS A NZ 1 + ATOM 523 N N . VAL A 1 67 . . 8.918 22.329 39.562 1 11.82 ? ? ? ? ? ? 67 VAL A N 1 + ATOM 524 C CA . VAL A 1 67 . . 8.295 21.141 38.975 1 10.93 ? ? ? ? ? ? 67 VAL A CA 1 + ATOM 525 C C . VAL A 1 67 . . 6.783 21.174 39.226 1 11.97 ? ? ? ? ? ? 67 VAL A C 1 + ATOM 526 O O . VAL A 1 67 . . 6.343 21.48 40.342 1 13.54 ? ? ? ? ? ? 67 VAL A O 1 + ATOM 527 C CB . VAL A 1 67 . . 8.908 19.827 39.541 1 10.09 ? ? ? ? ? ? 67 VAL A CB 1 + ATOM 528 C CG1 . VAL A 1 67 . . 8.271 18.617 38.883 1 10.96 ? ? ? ? ? ? 67 VAL A CG1 1 + ATOM 529 C CG2 . VAL A 1 67 . . 10.41 19.808 39.32 1 10.21 ? ? ? ? ? ? 67 VAL A CG2 1 + ATOM 530 N N . GLY A 1 68 . . 6.006 20.965 38.16 1 9.8 ? ? ? ? ? ? 68 GLY A N 1 + ATOM 531 C CA . GLY A 1 68 . . 4.557 20.962 38.265 1 9.33 ? ? ? ? ? ? 68 GLY A CA 1 + ATOM 532 C C . GLY A 1 68 . . 3.887 22.298 38.031 1 10.6 ? ? ? ? ? ? 68 GLY A C 1 + ATOM 533 O O . GLY A 1 68 . . 2.653 22.389 38.039 1 11.93 ? ? ? ? ? ? 68 GLY A O 1 + ATOM 534 N N . GLU A 1 69 . . 4.688 23.337 37.809 1 11.12 ? ? ? ? ? ? 69 GLU A N 1 + ATOM 535 C CA . GLU A 1 69 . . 4.165 24.682 37.553 1 12.64 ? ? ? ? ? ? 69 GLU A CA 1 + ATOM 536 C C . GLU A 1 69 . . 4.604 25.185 36.184 1 13.09 ? ? ? ? ? ? 69 GLU A C 1 + ATOM 537 O O . GLU A 1 69 . . 5.774 25.107 35.82 1 12.17 ? ? ? ? ? ? 69 GLU A O 1 + ATOM 538 C CB . GLU A 1 69 . . 4.578 25.642 38.668 1 12.2 ? ? ? ? ? ? 69 GLU A CB 1 + ATOM 539 C CG . GLU A 1 69 . . 3.857 25.282 39.964 1 17.44 ? ? ? ? ? ? 69 GLU A CG 1 + ATOM 540 C CD . GLU A 1 69 . . 4.116 26.211 41.138 1 21.02 ? ? ? ? ? ? 69 GLU A CD 1 + ATOM 541 O OE1 . GLU A 1 69 . . 4.496 27.384 40.945 1 21.43 ? ? ? ? ? ? 69 GLU A OE1 1 + ATOM 542 O OE2 . GLU A 1 69 . . 3.902 25.753 42.282 1 23.44 ? ? ? ? ? ? 69 GLU A OE2 1 + ATOM 543 N N . GLU A 1 70 . . 3.633 25.622 35.397 1 14.53 ? ? ? ? ? ? 70 GLU A N 1 + ATOM 544 C CA . GLU A 1 70 . . 3.912 26.102 34.059 1 15.8 ? ? ? ? ? ? 70 GLU A CA 1 + ATOM 545 C C . GLU A 1 70 . . 4.816 27.329 34.007 1 13.72 ? ? ? ? ? ? 70 GLU A C 1 + ATOM 546 O O . GLU A 1 70 . . 4.761 28.208 34.863 1 13.66 ? ? ? ? ? ? 70 GLU A O 1 + ATOM 547 C CB . GLU A 1 70 . . 2.606 26.359 33.32 1 19.99 ? ? ? ? ? ? 70 GLU A CB 1 + ATOM 548 C CG . GLU A 1 70 . . 2.814 26.634 31.851 1 28.23 ? ? ? ? ? ? 70 GLU A CG 1 + ATOM 549 C CD . GLU A 1 70 . . 1.518 26.678 31.097 1 32.73 ? ? ? ? ? ? 70 GLU A CD 1 + ATOM 550 O OE1 . GLU A 1 70 . . 0.975 25.589 30.789 1 35.76 ? ? ? ? ? ? 70 GLU A OE1 1 + ATOM 551 O OE2 . GLU A 1 70 . . 1.045 27.802 30.823 1 35.75 ? ? ? ? ? ? 70 GLU A OE2 1 + ATOM 552 N N . PHE A 1 71 . . 5.713 27.34 33.028 1 12.8 ? ? ? ? ? ? 71 PHE A N 1 + ATOM 553 C CA . PHE A 1 71 . . 6.638 28.448 32.837 1 12.36 ? ? ? ? ? ? 71 PHE A CA 1 + ATOM 554 C C . PHE A 1 71 . . 6.856 28.678 31.35 1 12.97 ? ? ? ? ? ? 71 PHE A C 1 + ATOM 555 O O . PHE A 1 71 . . 6.382 27.917 30.516 1 12.54 ? ? ? ? ? ? 71 PHE A O 1 + ATOM 556 C CB . PHE A 1 71 . . 7.975 28.243 33.589 1 10.02 ? ? ? ? ? ? 71 PHE A CB 1 + ATOM 557 C CG . PHE A 1 71 . . 8.851 27.148 33.033 1 10.48 ? ? ? ? ? ? 71 PHE A CG 1 + ATOM 558 C CD1 . PHE A 1 71 . . 8.549 25.815 33.256 1 9.95 ? ? ? ? ? ? 71 PHE A CD1 1 + ATOM 559 C CD2 . PHE A 1 71 . . 10.006 27.459 32.331 1 9.29 ? ? ? ? ? ? 71 PHE A CD2 1 + ATOM 560 C CE1 . PHE A 1 71 . . 9.38 24.811 32.793 1 9.74 ? ? ? ? ? ? 71 PHE A CE1 1 + ATOM 561 C CE2 . PHE A 1 71 . . 10.832 26.464 31.868 1 9.51 ? ? ? ? ? ? 71 PHE A CE2 1 + ATOM 562 C CZ . PHE A 1 71 . . 10.518 25.136 32.102 1 8.47 ? ? ? ? ? ? 71 PHE A CZ 1 + ATOM 563 N N . GLU A 1 72 . . 7.581 29.733 31.028 1 15.04 ? ? ? ? ? ? 72 GLU A N 1 + ATOM 564 C CA . GLU A 1 72 . . 7.826 30.063 29.644 1 17.19 ? ? ? ? ? ? 72 GLU A CA 1 + ATOM 565 C C . GLU A 1 72 . . 9.323 30.036 29.357 1 15.53 ? ? ? ? ? ? 72 GLU A C 1 + ATOM 566 O O . GLU A 1 72 . . 10.13 30.511 30.158 1 16.16 ? ? ? ? ? ? 72 GLU A O 1 + ATOM 567 C CB . GLU A 1 72 . . 7.248 31.448 29.379 1 22.03 ? ? ? ? ? ? 72 GLU A CB 1 + ATOM 568 C CG . GLU A 1 72 . . 6.7 31.658 28.002 1 30.8 ? ? ? ? ? ? 72 GLU A CG 1 + ATOM 569 C CD . GLU A 1 72 . . 6.157 33.06 27.827 1 34.75 ? ? ? ? ? ? 72 GLU A CD 1 + ATOM 570 O OE1 . GLU A 1 72 . . 5.014 33.309 28.276 1 35.88 ? ? ? ? ? ? 72 GLU A OE1 1 + ATOM 571 O OE2 . GLU A 1 72 . . 6.885 33.912 27.255 1 38.91 ? ? ? ? ? ? 72 GLU A OE2 1 + ATOM 572 N N . GLU A 1 73 . . 9.691 29.378 28.263 1 13.46 ? ? ? ? ? ? 73 GLU A N 1 + ATOM 573 C CA . GLU A 1 73 . . 11.088 29.302 27.836 1 13.89 ? ? ? ? ? ? 73 GLU A CA 1 + ATOM 574 C C . GLU A 1 73 . . 11.083 29.318 26.301 1 13.7 ? ? ? ? ? ? 73 GLU A C 1 + ATOM 575 O O . GLU A 1 73 . . 10.159 29.859 25.69 1 13.63 ? ? ? ? ? ? 73 GLU A O 1 + ATOM 576 C CB . GLU A 1 73 . . 11.78 28.032 28.379 1 12.63 ? ? ? ? ? ? 73 GLU A CB 1 + ATOM 577 C CG . GLU A 1 73 . . 11.145 26.706 27.986 1 10.55 ? ? ? ? ? ? 73 GLU A CG 1 + ATOM 578 C CD . GLU A 1 73 . . 11.997 25.499 28.366 1 8.94 ? ? ? ? ? ? 73 GLU A CD 1 + ATOM 579 O OE1 . GLU A 1 73 . . 13.191 25.65 28.642 1 12.29 ? ? ? ? ? ? 73 GLU A OE1 1 + ATOM 580 O OE2 . GLU A 1 73 . . 11.485 24.374 28.363 1 10.37 ? ? ? ? ? ? 73 GLU A OE2 1 + ATOM 581 N N . GLN A 1 74 . . 12.115 28.751 25.685 1 13.09 ? ? ? ? ? ? 74 GLN A N 1 + ATOM 582 C CA . GLN A 1 74 . . 12.187 28.691 24.239 1 13.16 ? ? ? ? ? ? 74 GLN A CA 1 + ATOM 583 C C . GLN A 1 74 . . 12.618 27.315 23.806 1 12.86 ? ? ? ? ? ? 74 GLN A C 1 + ATOM 584 O O . GLN A 1 74 . . 13.29 26.596 24.552 1 13.17 ? ? ? ? ? ? 74 GLN A O 1 + ATOM 585 C CB . GLN A 1 74 . . 13.218 29.685 23.706 1 15.91 ? ? ? ? ? ? 74 GLN A CB 1 + ATOM 586 C CG . GLN A 1 74 . . 12.803 31.133 23.779 1 19.68 ? ? ? ? ? ? 74 GLN A CG 1 + ATOM 587 C CD . GLN A 1 74 . . 13.827 32.066 23.159 1 21 ? ? ? ? ? ? 74 GLN A CD 1 + ATOM 588 O OE1 . GLN A 1 74 . . 15.01 31.73 23.024 1 22.37 ? ? ? ? ? ? 74 GLN A OE1 1 + ATOM 589 N NE2 . GLN A 1 74 . . 13.373 33.247 22.774 1 24.07 ? ? ? ? ? ? 74 GLN A NE2 1 + ATOM 590 N N . THR A 1 75 . . 12.229 26.935 22.6 1 10.98 ? ? ? ? ? ? 75 THR A N 1 + ATOM 591 C CA . THR A 1 75 . . 12.664 25.656 22.056 1 11.83 ? ? ? ? ? ? 75 THR A CA 1 + ATOM 592 C C . THR A 1 75 . . 14.162 25.828 21.729 1 11.24 ? ? ? ? ? ? 75 THR A C 1 + ATOM 593 O O . THR A 1 75 . . 14.681 26.951 21.764 1 9.95 ? ? ? ? ? ? 75 THR A O 1 + ATOM 594 C CB . THR A 1 75 . . 11.895 25.325 20.757 1 11.93 ? ? ? ? ? ? 75 THR A CB 1 + ATOM 595 O OG1 . THR A 1 75 . . 12.123 26.366 19.795 1 13.31 ? ? ? ? ? ? 75 THR A OG1 1 + ATOM 596 C CG2 . THR A 1 75 . . 10.396 25.202 21.042 1 13.29 ? ? ? ? ? ? 75 THR A CG2 1 + ATOM 597 N N . VAL A 1 76 . . 14.841 24.731 21.377 1 13.77 ? ? ? ? ? ? 76 VAL A N 1 + ATOM 598 C CA . VAL A 1 76 . . 16.278 24.762 21.049 1 14.39 ? ? ? ? ? ? 76 VAL A CA 1 + ATOM 599 C C . VAL A 1 76 . . 16.612 25.734 19.914 1 12.97 ? ? ? ? ? ? 76 VAL A C 1 + ATOM 600 O O . VAL A 1 76 . . 17.639 26.407 19.956 1 13.75 ? ? ? ? ? ? 76 VAL A O 1 + ATOM 601 C CB . VAL A 1 76 . . 16.827 23.351 20.68 1 15.44 ? ? ? ? ? ? 76 VAL A CB 1 + ATOM 602 C CG1 . VAL A 1 76 . . 18.332 23.314 20.844 1 17.74 ? ? ? ? ? ? 76 VAL A CG1 1 + ATOM 603 C CG2 . VAL A 1 76 . . 16.218 22.293 21.548 1 19.99 ? ? ? ? ? ? 76 VAL A CG2 1 + ATOM 604 N N . ASP A 1 77 . . 15.73 25.824 18.921 1 13.67 ? ? ? ? ? ? 77 ASP A N 1 + ATOM 605 C CA . ASP A 1 77 . . 15.933 26.727 17.789 1 14.47 ? ? ? ? ? ? 77 ASP A CA 1 + ATOM 606 C C . ASP A 1 77 . . 15.486 28.172 18.061 1 15.23 ? ? ? ? ? ? 77 ASP A C 1 + ATOM 607 O O . ASP A 1 77 . . 15.461 29.002 17.153 1 14.9 ? ? ? ? ? ? 77 ASP A O 1 + ATOM 608 C CB . ASP A 1 77 . . 15.301 26.158 16.503 1 15.63 ? ? ? ? ? ? 77 ASP A CB 1 + ATOM 609 C CG . ASP A 1 77 . . 13.79 26.007 16.585 1 15.92 ? ? ? ? ? ? 77 ASP A CG 1 + ATOM 610 O OD1 . ASP A 1 77 . . 13.26 25.47 17.586 1 14.64 ? ? ? ? ? ? 77 ASP A OD1 1 + ATOM 611 O OD2 . ASP A 1 77 . . 13.123 26.409 15.613 1 17.79 ? ? ? ? ? ? 77 ASP A OD2 1 + ATOM 612 N N . GLY A 1 78 . . 15.095 28.445 19.312 1 15.17 ? ? ? ? ? ? 78 GLY A N 1 + ATOM 613 C CA . GLY A 1 78 . . 14.709 29.79 19.726 1 15.9 ? ? ? ? ? ? 78 GLY A CA 1 + ATOM 614 C C . GLY A 1 78 . . 13.268 30.281 19.701 1 16.89 ? ? ? ? ? ? 78 GLY A C 1 + ATOM 615 O O . GLY A 1 78 . . 13.038 31.489 19.79 1 19.37 ? ? ? ? ? ? 78 GLY A O 1 + ATOM 616 N N . ARG A 1 79 . . 12.292 29.389 19.62 1 16.76 ? ? ? ? ? ? 79 ARG A N 1 + ATOM 617 C CA . ARG A 1 79 . . 10.896 29.822 19.587 1 18.08 ? ? ? ? ? ? 79 ARG A CA 1 + ATOM 618 C C . ARG A 1 79 . . 10.229 29.768 20.961 1 16.55 ? ? ? ? ? ? 79 ARG A C 1 + ATOM 619 O O . ARG A 1 79 . . 10.379 28.787 21.68 1 16.57 ? ? ? ? ? ? 79 ARG A O 1 + ATOM 620 C CB . ARG A 1 79 . . 10.112 28.961 18.604 1 20.74 ? ? ? ? ? ? 79 ARG A CB 1 + ATOM 621 C CG . ARG A 1 79 . . 10.667 28.997 17.194 1 25.89 ? ? ? ? ? ? 79 ARG A CG 1 + ATOM 622 C CD . ARG A 1 79 . . 9.986 27.976 16.31 1 29.77 ? ? ? ? ? ? 79 ARG A CD 1 + ATOM 623 N NE . ARG A 1 79 . . 10.144 26.626 16.842 1 34.52 ? ? ? ? ? ? 79 ARG A NE 1 + ATOM 624 C CZ . ARG A 1 79 . . 10.128 25.516 16.109 1 35.9 ? ? ? ? ? ? 79 ARG A CZ 1 + ATOM 625 N NH1 . ARG A 1 79 . . 9.971 25.58 14.789 1 37.7 ? ? ? ? ? ? 79 ARG A NH1 1 + ATOM 626 N NH2 . ARG A 1 79 . . 10.266 24.337 16.702 1 35.58 ? ? ? ? ? ? 79 ARG A NH2 1 + ATOM 627 N N . PRO A 1 80 . . 9.501 30.83 21.352 1 15.98 ? ? ? ? ? ? 80 PRO A N 1 + ATOM 628 C CA . PRO A 1 80 . . 8.819 30.867 22.651 1 15.47 ? ? ? ? ? ? 80 PRO A CA 1 + ATOM 629 C C . PRO A 1 80 . . 7.825 29.725 22.833 1 14.23 ? ? ? ? ? ? 80 PRO A C 1 + ATOM 630 O O . PRO A 1 80 . . 7.058 29.393 21.926 1 14.56 ? ? ? ? ? ? 80 PRO A O 1 + ATOM 631 C CB . PRO A 1 80 . . 8.1 32.22 22.628 1 15.48 ? ? ? ? ? ? 80 PRO A CB 1 + ATOM 632 C CG . PRO A 1 80 . . 9.01 33.057 21.846 1 18.18 ? ? ? ? ? ? 80 PRO A CG 1 + ATOM 633 C CD . PRO A 1 80 . . 9.418 32.145 20.696 1 17.08 ? ? ? ? ? ? 80 PRO A CD 1 + ATOM 634 N N . CYS A 1 81 . . 7.817 29.148 24.028 1 13.52 ? ? ? ? ? ? 81 CYS A N 1 + ATOM 635 C CA . CYS A 1 81 . . 6.914 28.055 24.331 1 12.41 ? ? ? ? ? ? 81 CYS A CA 1 + ATOM 636 C C . CYS A 1 81 . . 6.548 28.054 25.811 1 12.52 ? ? ? ? ? ? 81 CYS A C 1 + ATOM 637 O O . CYS A 1 81 . . 7.202 28.718 26.624 1 11.74 ? ? ? ? ? ? 81 CYS A O 1 + ATOM 638 C CB . CYS A 1 81 . . 7.563 26.705 23.95 1 11.59 ? ? ? ? ? ? 81 CYS A CB 1 + ATOM 639 S SG . CYS A 1 81 . . 9.063 26.255 24.894 1 12.86 ? ? ? ? ? ? 81 CYS A SG 1 + ATOM 640 N N . LYS A 1 82 . . 5.448 27.379 26.121 1 13.86 ? ? ? ? ? ? 82 LYS A N 1 + ATOM 641 C CA . LYS A 1 82 . . 4.988 27.197 27.492 1 14.38 ? ? ? ? ? ? 82 LYS A CA 1 + ATOM 642 C C . LYS A 1 82 . . 5.436 25.779 27.839 1 13.51 ? ? ? ? ? ? 82 LYS A C 1 + ATOM 643 O O . LYS A 1 82 . . 5.227 24.842 27.063 1 12.69 ? ? ? ? ? ? 82 LYS A O 1 + ATOM 644 C CB . LYS A 1 82 . . 3.473 27.299 27.589 1 18.36 ? ? ? ? ? ? 82 LYS A CB 1 + ATOM 645 C CG . LYS A 1 82 . . 2.94 28.716 27.584 1 26.02 ? ? ? ? ? ? 82 LYS A CG 1 + ATOM 646 C CD . LYS A 1 82 . . 3.353 29.506 28.826 1 31.13 ? ? ? ? ? ? 82 LYS A CD 1 + ATOM 647 C CE . LYS A 1 82 . . 2.686 30.894 28.832 1 35.39 ? ? ? ? ? ? 82 LYS A CE 1 + ATOM 648 N NZ . LYS A 1 82 . . 2.868 31.652 30.12 1 37.63 ? ? ? ? ? ? 82 LYS A NZ 1 + ATOM 649 N N . SER A 1 83 . . 6.11 25.638 28.974 1 11.15 ? ? ? ? ? ? 83 SER A N 1 + ATOM 650 C CA . SER A 1 83 . . 6.624 24.352 29.397 1 10.1 ? ? ? ? ? ? 83 SER A CA 1 + ATOM 651 C C . SER A 1 83 . . 6.083 23.931 30.752 1 11.16 ? ? ? ? ? ? 83 SER A C 1 + ATOM 652 O O . SER A 1 83 . . 5.721 24.769 31.575 1 10.21 ? ? ? ? ? ? 83 SER A O 1 + ATOM 653 C CB . SER A 1 83 . . 8.149 24.418 29.446 1 10.3 ? ? ? ? ? ? 83 SER A CB 1 + ATOM 654 O OG . SER A 1 83 . . 8.686 24.518 28.132 1 11.5 ? ? ? ? ? ? 83 SER A OG 1 + ATOM 655 N N . LEU A 1 84 . . 6.028 22.62 30.954 1 11.17 ? ? ? ? ? ? 84 LEU A N 1 + ATOM 656 C CA . LEU A 1 84 . . 5.557 22.016 32.192 1 11.84 ? ? ? ? ? ? 84 LEU A CA 1 + ATOM 657 C C . LEU A 1 84 . . 6.427 20.793 32.47 1 10.42 ? ? ? ? ? ? 84 LEU A C 1 + ATOM 658 O O . LEU A 1 84 . . 6.444 19.846 31.684 1 11.2 ? ? ? ? ? ? 84 LEU A O 1 + ATOM 659 C CB . LEU A 1 84 . . 4.091 21.576 32.067 1 13.44 ? ? ? ? ? ? 84 LEU A CB 1 + ATOM 660 C CG . LEU A 1 84 . . 3.552 20.784 33.27 1 15.74 ? ? ? ? ? ? 84 LEU A CG 1 + ATOM 661 C CD1 . LEU A 1 84 . . 3.515 21.683 34.484 1 16.96 ? ? ? ? ? ? 84 LEU A CD1 1 + ATOM 662 C CD2 . LEU A 1 84 . . 2.178 20.231 32.982 1 18.76 ? ? ? ? ? ? 84 LEU A CD2 1 + ATOM 663 N N . VAL A 1 85 . . 7.146 20.828 33.589 1 9.6 ? ? ? ? ? ? 85 VAL A N 1 + ATOM 664 C CA . VAL A 1 85 . . 8.028 19.738 34.006 1 9.5 ? ? ? ? ? ? 85 VAL A CA 1 + ATOM 665 C C . VAL A 1 85 . . 7.344 18.878 35.082 1 9.74 ? ? ? ? ? ? 85 VAL A C 1 + ATOM 666 O O . VAL A 1 85 . . 6.68 19.404 35.985 1 9.28 ? ? ? ? ? ? 85 VAL A O 1 + ATOM 667 C CB . VAL A 1 85 . . 9.384 20.291 34.598 1 8.89 ? ? ? ? ? ? 85 VAL A CB 1 + ATOM 668 C CG1 . VAL A 1 85 . . 10.327 19.14 34.97 1 8.2 ? ? ? ? ? ? 85 VAL A CG1 1 + ATOM 669 C CG2 . VAL A 1 85 . . 10.062 21.227 33.612 1 8.48 ? ? ? ? ? ? 85 VAL A CG2 1 + ATOM 670 N N . LYS A 1 86 . . 7.504 17.563 34.971 1 9.96 ? ? ? ? ? ? 86 LYS A N 1 + ATOM 671 C CA . LYS A 1 86 . . 6.946 16.621 35.945 1 11.92 ? ? ? ? ? ? 86 LYS A CA 1 + ATOM 672 C C . LYS A 1 86 . . 8.003 15.558 36.247 1 11.88 ? ? ? ? ? ? 86 LYS A C 1 + ATOM 673 O O . LYS A 1 86 . . 8.917 15.34 35.453 1 11 ? ? ? ? ? ? 86 LYS A O 1 + ATOM 674 C CB . LYS A 1 86 . . 5.7 15.911 35.385 1 12.4 ? ? ? ? ? ? 86 LYS A CB 1 + ATOM 675 C CG . LYS A 1 86 . . 4.538 16.819 35.058 1 16.01 ? ? ? ? ? ? 86 LYS A CG 1 + ATOM 676 C CD . LYS A 1 86 . . 3.333 16.017 34.559 1 21.36 ? ? ? ? ? ? 86 LYS A CD 1 + ATOM 677 C CE . LYS A 1 86 . . 2.14 16.939 34.345 1 23.23 ? ? ? ? ? ? 86 LYS A CE 1 + ATOM 678 N NZ . LYS A 1 86 . . 0.919 16.212 33.929 1 28.41 ? ? ? ? ? ? 86 LYS A NZ 1 + ATOM 679 N N . TRP A 1 87 . . 7.868 14.889 37.386 1 10.75 ? ? ? ? ? ? 87 TRP A N 1 + ATOM 680 C CA . TRP A 1 87 . . 8.775 13.811 37.738 1 9.53 ? ? ? ? ? ? 87 TRP A CA 1 + ATOM 681 C C . TRP A 1 87 . . 8.238 12.559 37.052 1 9.89 ? ? ? ? ? ? 87 TRP A C 1 + ATOM 682 O O . TRP A 1 87 . . 7.144 12.107 37.37 1 11.8 ? ? ? ? ? ? 87 TRP A O 1 + ATOM 683 C CB . TRP A 1 87 . . 8.791 13.569 39.268 1 8.76 ? ? ? ? ? ? 87 TRP A CB 1 + ATOM 684 C CG . TRP A 1 87 . . 9.494 14.641 40.062 1 8.86 ? ? ? ? ? ? 87 TRP A CG 1 + ATOM 685 C CD1 . TRP A 1 87 . . 8.923 15.525 40.939 1 8.8 ? ? ? ? ? ? 87 TRP A CD1 1 + ATOM 686 C CD2 . TRP A 1 87 . . 10.889 14.99 39.992 1 9.42 ? ? ? ? ? ? 87 TRP A CD2 1 + ATOM 687 N NE1 . TRP A 1 87 . . 9.872 16.41 41.4 1 8.01 ? ? ? ? ? ? 87 TRP A NE1 1 + ATOM 688 C CE2 . TRP A 1 87 . . 11.086 16.103 40.835 1 10.85 ? ? ? ? ? ? 87 TRP A CE2 1 + ATOM 689 C CE3 . TRP A 1 87 . . 11.985 14.475 39.283 1 9.6 ? ? ? ? ? ? 87 TRP A CE3 1 + ATOM 690 C CZ2 . TRP A 1 87 . . 12.34 16.716 40.994 1 11.45 ? ? ? ? ? ? 87 TRP A CZ2 1 + ATOM 691 C CZ3 . TRP A 1 87 . . 13.23 15.084 39.438 1 10.72 ? ? ? ? ? ? 87 TRP A CZ3 1 + ATOM 692 C CH2 . TRP A 1 87 . . 13.395 16.192 40.289 1 11.78 ? ? ? ? ? ? 87 TRP A CH2 1 + ATOM 693 N N . GLU A 1 88 . . 8.954 12.04 36.064 1 9.93 ? ? ? ? ? ? 88 GLU A N 1 + ATOM 694 C CA . GLU A 1 88 . . 8.526 10.807 35.416 1 11.3 ? ? ? ? ? ? 88 GLU A CA 1 + ATOM 695 C C . GLU A 1 88 . . 8.826 9.726 36.448 1 11.75 ? ? ? ? ? ? 88 GLU A C 1 + ATOM 696 O O . GLU A 1 88 . . 8.068 8.784 36.623 1 12.78 ? ? ? ? ? ? 88 GLU A O 1 + ATOM 697 C CB . GLU A 1 88 . . 9.337 10.541 34.156 1 13.5 ? ? ? ? ? ? 88 GLU A CB 1 + ATOM 698 C CG . GLU A 1 88 . . 8.917 9.261 33.454 1 18.67 ? ? ? ? ? ? 88 GLU A CG 1 + ATOM 699 C CD . GLU A 1 88 . . 9.756 8.958 32.226 1 23.49 ? ? ? ? ? ? 88 GLU A CD 1 + ATOM 700 O OE1 . GLU A 1 88 . . 9.581 9.65 31.205 1 26.53 ? ? ? ? ? ? 88 GLU A OE1 1 + ATOM 701 O OE2 . GLU A 1 88 . . 10.587 8.025 32.276 1 26.54 ? ? ? ? ? ? 88 GLU A OE2 1 + ATOM 702 N N . SER A 1 89 . . 9.972 9.87 37.103 1 11.49 ? ? ? ? ? ? 89 SER A N 1 + ATOM 703 C CA . SER A 1 89 . . 10.402 8.954 38.158 1 11.1 ? ? ? ? ? ? 89 SER A CA 1 + ATOM 704 C C . SER A 1 89 . . 11.206 9.776 39.163 1 11.14 ? ? ? ? ? ? 89 SER A C 1 + ATOM 705 O O . SER A 1 89 . . 11.397 10.983 38.979 1 9.92 ? ? ? ? ? ? 89 SER A O 1 + ATOM 706 C CB . SER A 1 89 . . 11.221 7.778 37.604 1 12.43 ? ? ? ? ? ? 89 SER A CB 1 + ATOM 707 O OG . SER A 1 89 . . 12.396 8.215 36.947 1 14.39 ? ? ? ? ? ? 89 SER A OG 1 + ATOM 708 N N . GLU A 1 90 . . 11.674 9.13 40.227 1 10.17 ? ? ? ? ? ? 90 GLU A N 1 + ATOM 709 C CA . GLU A 1 90 . . 12.433 9.826 41.254 1 10.83 ? ? ? ? ? ? 90 GLU A CA 1 + ATOM 710 C C . GLU A 1 90 . . 13.657 10.629 40.772 1 9.86 ? ? ? ? ? ? 90 GLU A C 1 + ATOM 711 O O . GLU A 1 90 . . 13.932 11.715 41.289 1 10.3 ? ? ? ? ? ? 90 GLU A O 1 + ATOM 712 C CB . GLU A 1 90 . . 12.858 8.846 42.348 1 11.92 ? ? ? ? ? ? 90 GLU A CB 1 + ATOM 713 C CG . GLU A 1 90 . . 13.536 9.572 43.487 1 16.53 ? ? ? ? ? ? 90 GLU A CG 1 + ATOM 714 C CD . GLU A 1 90 . . 13.912 8.671 44.644 1 19.8 ? ? ? ? ? ? 90 GLU A CD 1 + ATOM 715 O OE1 . GLU A 1 90 . . 14.122 7.464 44.426 1 21.18 ? ? ? ? ? ? 90 GLU A OE1 1 + ATOM 716 O OE2 . GLU A 1 90 . . 14.012 9.187 45.774 1 22.91 ? ? ? ? ? ? 90 GLU A OE2 1 + ATOM 717 N N . ASN A 1 91 . . 14.376 10.102 39.783 1 8.79 ? ? ? ? ? ? 91 ASN A N 1 + ATOM 718 C CA . ASN A 1 91 . . 15.578 10.767 39.274 1 10.5 ? ? ? ? ? ? 91 ASN A CA 1 + ATOM 719 C C . ASN A 1 91 . . 15.455 11.289 37.855 1 9.69 ? ? ? ? ? ? 91 ASN A C 1 + ATOM 720 O O . ASN A 1 91 . . 16.467 11.627 37.246 1 7.1 ? ? ? ? ? ? 91 ASN A O 1 + ATOM 721 C CB . ASN A 1 91 . . 16.76 9.798 39.305 1 14.33 ? ? ? ? ? ? 91 ASN A CB 1 + ATOM 722 C CG . ASN A 1 91 . . 17.064 9.307 40.693 1 17.71 ? ? ? ? ? ? 91 ASN A CG 1 + ATOM 723 O OD1 . ASN A 1 91 . . 17.445 10.087 41.56 1 20.87 ? ? ? ? ? ? 91 ASN A OD1 1 + ATOM 724 N ND2 . ASN A 1 91 . . 16.855 8.016 40.928 1 19.39 ? ? ? ? ? ? 91 ASN A ND2 1 + ATOM 725 N N . LYS A 1 92 . . 14.23 11.387 37.352 1 8.6 ? ? ? ? ? ? 92 LYS A N 1 + ATOM 726 C CA . LYS A 1 92 . . 14.016 11.835 35.981 1 8.88 ? ? ? ? ? ? 92 LYS A CA 1 + ATOM 727 C C . LYS A 1 92 . . 12.861 12.812 35.807 1 8.61 ? ? ? ? ? ? 92 LYS A C 1 + ATOM 728 O O . LYS A 1 92 . . 11.721 12.511 36.168 1 8.95 ? ? ? ? ? ? 92 LYS A O 1 + ATOM 729 C CB . LYS A 1 92 . . 13.781 10.626 35.078 1 9.1 ? ? ? ? ? ? 92 LYS A CB 1 + ATOM 730 C CG . LYS A 1 92 . . 13.566 10.996 33.618 1 11.95 ? ? ? ? ? ? 92 LYS A CG 1 + ATOM 731 C CD . LYS A 1 92 . . 13.467 9.762 32.759 1 14.04 ? ? ? ? ? ? 92 LYS A CD 1 + ATOM 732 C CE . LYS A 1 92 . . 13.333 10.124 31.299 1 16.33 ? ? ? ? ? ? 92 LYS A CE 1 + ATOM 733 N NZ . LYS A 1 92 . . 13.129 8.884 30.506 1 17.37 ? ? ? ? ? ? 92 LYS A NZ 1 + ATOM 734 N N . MET A 1 93 . . 13.172 13.988 35.268 1 7.58 ? ? ? ? ? ? 93 MET A N 1 + ATOM 735 C CA . MET A 1 93 . . 12.159 14.985 34.995 1 8.21 ? ? ? ? ? ? 93 MET A CA 1 + ATOM 736 C C . MET A 1 93 . . 11.915 15.038 33.496 1 9.18 ? ? ? ? ? ? 93 MET A C 1 + ATOM 737 O O . MET A 1 93 . . 12.833 14.838 32.69 1 7.74 ? ? ? ? ? ? 93 MET A O 1 + ATOM 738 C CB . MET A 1 93 . . 12.565 16.359 35.523 1 9.68 ? ? ? ? ? ? 93 MET A CB 1 + ATOM 739 C CG . MET A 1 93 . . 13.826 16.925 34.937 1 13.16 ? ? ? ? ? ? 93 MET A CG 1 + ATOM 740 S SD . MET A 1 93 . . 14.238 18.543 35.628 1 17.49 ? ? ? ? ? ? 93 MET A SD 1 + ATOM 741 C CE . MET A 1 93 . . 15.009 18.106 37.076 1 18.53 ? ? ? ? ? ? 93 MET A CE 1 + ATOM 742 N N . VAL A 1 94 . . 10.658 15.239 33.128 1 9.48 ? ? ? ? ? ? 94 VAL A N 1 + ATOM 743 C CA . VAL A 1 94 . . 10.266 15.334 31.726 1 9.55 ? ? ? ? ? ? 94 VAL A CA 1 + ATOM 744 C C . VAL A 1 94 . . 9.516 16.639 31.528 1 10.1 ? ? ? ? ? ? 94 VAL A C 1 + ATOM 745 O O . VAL A 1 94 . . 8.683 17.024 32.364 1 9.47 ? ? ? ? ? ? 94 VAL A O 1 + ATOM 746 C CB . VAL A 1 94 . . 9.371 14.164 31.315 1 11.05 ? ? ? ? ? ? 94 VAL A CB 1 + ATOM 747 C CG1 . VAL A 1 94 . . 8.878 14.354 29.878 1 12.88 ? ? ? ? ? ? 94 VAL A CG1 1 + ATOM 748 C CG2 . VAL A 1 94 . . 10.147 12.866 31.42 1 14 ? ? ? ? ? ? 94 VAL A CG2 1 + ATOM 749 N N . CYS A 1 95 . . 9.802 17.312 30.413 1 9.49 ? ? ? ? ? ? 95 CYS A N 1 + ATOM 750 C CA . CYS A 1 95 . . 9.169 18.582 30.094 1 8.82 ? ? ? ? ? ? 95 CYS A CA 1 + ATOM 751 C C . CYS A 1 95 . . 8.431 18.559 28.758 1 11.7 ? ? ? ? ? ? 95 CYS A C 1 + ATOM 752 O O . CYS A 1 95 . . 9.014 18.215 27.723 1 12.29 ? ? ? ? ? ? 95 CYS A O 1 + ATOM 753 C CB . CYS A 1 95 . . 10.229 19.679 30.059 1 8.79 ? ? ? ? ? ? 95 CYS A CB 1 + ATOM 754 S SG . CYS A 1 95 . . 9.62 21.322 29.69 1 10.97 ? ? ? ? ? ? 95 CYS A SG 1 + ATOM 755 N N . GLU A 1 96 . . 7.149 18.902 28.791 1 10.87 ? ? ? ? ? ? 96 GLU A N 1 + ATOM 756 C CA . GLU A 1 96 . . 6.342 18.962 27.587 1 14.78 ? ? ? ? ? ? 96 GLU A CA 1 + ATOM 757 C C . GLU A 1 96 . . 6.267 20.439 27.182 1 13.83 ? ? ? ? ? ? 96 GLU A C 1 + ATOM 758 O O . GLU A 1 96 . . 6.044 21.311 28.03 1 12.79 ? ? ? ? ? ? 96 GLU A O 1 + ATOM 759 C CB . GLU A 1 96 . . 4.957 18.397 27.885 1 20.21 ? ? ? ? ? ? 96 GLU A CB 1 + ATOM 760 C CG . GLU A 1 96 . . 3.981 18.432 26.726 1 32.46 ? ? ? ? ? ? 96 GLU A CG 1 + ATOM 761 C CD . GLU A 1 96 . . 2.646 17.765 27.065 1 38.97 ? ? ? ? ? ? 96 GLU A CD 1 + ATOM 762 O OE1 . GLU A 1 96 . . 2.053 18.108 28.128 1 42.61 ? ? ? ? ? ? 96 GLU A OE1 1 + ATOM 763 O OE2 . GLU A 1 96 . . 2.201 16.892 26.271 1 42.17 ? ? ? ? ? ? 96 GLU A OE2 1 + ATOM 764 N N . GLN A 1 97 . . 6.513 20.725 25.903 1 13.39 ? ? ? ? ? ? 97 GLN A N 1 + ATOM 765 C CA . GLN A 1 97 . . 6.489 22.1 25.402 1 13.55 ? ? ? ? ? ? 97 GLN A CA 1 + ATOM 766 C C . GLN A 1 97 . . 5.357 22.334 24.4 1 15.88 ? ? ? ? ? ? 97 GLN A C 1 + ATOM 767 O O . GLN A 1 97 . . 5.013 21.455 23.591 1 16.25 ? ? ? ? ? ? 97 GLN A O 1 + ATOM 768 C CB . GLN A 1 97 . . 7.823 22.465 24.747 1 12.2 ? ? ? ? ? ? 97 GLN A CB 1 + ATOM 769 C CG . GLN A 1 97 . . 9.033 22.324 25.65 1 12.55 ? ? ? ? ? ? 97 GLN A CG 1 + ATOM 770 C CD . GLN A 1 97 . . 10.321 22.613 24.927 1 14.2 ? ? ? ? ? ? 97 GLN A CD 1 + ATOM 771 O OE1 . GLN A 1 97 . . 10.478 22.288 23.749 1 12.94 ? ? ? ? ? ? 97 GLN A OE1 1 + ATOM 772 N NE2 . GLN A 1 97 . . 11.26 23.235 25.627 1 14.75 ? ? ? ? ? ? 97 GLN A NE2 1 + ATOM 773 N N . LYS A 1 98 . . 4.801 23.541 24.45 1 17.3 ? ? ? ? ? ? 98 LYS A N 1 + ATOM 774 C CA . LYS A 1 98 . . 3.696 23.952 23.582 1 19.78 ? ? ? ? ? ? 98 LYS A CA 1 + ATOM 775 C C . LYS A 1 98 . . 3.99 25.34 23.019 1 18.56 ? ? ? ? ? ? 98 LYS A C 1 + ATOM 776 O O . LYS A 1 98 . . 4.162 26.293 23.771 1 17.7 ? ? ? ? ? ? 98 LYS A O 1 + ATOM 777 C CB . LYS A 1 98 . . 2.389 23.953 24.389 1 23.3 ? ? ? ? ? ? 98 LYS A CB 1 + ATOM 778 C CG . LYS A 1 98 . . 1.294 24.857 23.867 1 30.94 ? ? ? ? ? ? 98 LYS A CG 1 + ATOM 779 C CD . LYS A 1 98 . . 0.21 25.047 24.934 1 37.1 ? ? ? ? ? ? 98 LYS A CD 1 + ATOM 780 C CE . LYS A 1 98 . . -0.849 26.072 24.52 1 39.73 ? ? ? ? ? ? 98 LYS A CE 1 + ATOM 781 N NZ . LYS A 1 98 . . -0.326 27.476 24.541 1 42.46 ? ? ? ? ? ? 98 LYS A NZ 1 + ATOM 782 N N . LEU A 1 99 . . 4.073 25.445 21.696 1 19.35 ? ? ? ? ? ? 99 LEU A N 1 + ATOM 783 C CA . LEU A 1 99 . . 4.357 26.721 21.041 1 21.32 ? ? ? ? ? ? 99 LEU A CA 1 + ATOM 784 C C . LEU A 1 99 . . 3.307 27.77 21.351 1 22.86 ? ? ? ? ? ? 99 LEU A C 1 + ATOM 785 O O . LEU A 1 99 . . 2.108 27.496 21.261 1 23.41 ? ? ? ? ? ? 99 LEU A O 1 + ATOM 786 C CB . LEU A 1 99 . . 4.466 26.542 19.526 1 22.09 ? ? ? ? ? ? 99 LEU A CB 1 + ATOM 787 C CG . LEU A 1 99 . . 5.692 25.792 18.997 1 22.72 ? ? ? ? ? ? 99 LEU A CG 1 + ATOM 788 C CD1 . LEU A 1 99 . . 5.585 25.639 17.49 1 23.04 ? ? ? ? ? ? 99 LEU A CD1 1 + ATOM 789 C CD2 . LEU A 1 99 . . 6.951 26.548 19.372 1 23.61 ? ? ? ? ? ? 99 LEU A CD2 1 + ATOM 790 N N . LEU A 1 100 . . 3.767 28.962 21.722 1 24.11 ? ? ? ? ? ? 100 LEU A N 1 + ATOM 791 C CA . LEU A 1 100 . . 2.879 30.07 22.051 1 27.59 ? ? ? ? ? ? 100 LEU A CA 1 + ATOM 792 C C . LEU A 1 100 . . 2.13 30.545 20.815 1 30.94 ? ? ? ? ? ? 100 LEU A C 1 + ATOM 793 O O . LEU A 1 100 . . 0.951 30.908 20.877 1 31.34 ? ? ? ? ? ? 100 LEU A O 1 + ATOM 794 C CB . LEU A 1 100 . . 3.68 31.227 22.64 1 25.5 ? ? ? ? ? ? 100 LEU A CB 1 + ATOM 795 C CG . LEU A 1 100 . . 4.254 30.947 24.02 1 24.8 ? ? ? ? ? ? 100 LEU A CG 1 + ATOM 796 C CD1 . LEU A 1 100 . . 4.96 32.171 24.542 1 26.59 ? ? ? ? ? ? 100 LEU A CD1 1 + ATOM 797 C CD2 . LEU A 1 100 . . 3.141 30.554 24.935 1 24.8 ? ? ? ? ? ? 100 LEU A CD2 1 + ATOM 798 N N . LYS A 1 101 . . 2.835 30.531 19.689 1 34.6 ? ? ? ? ? ? 101 LYS A N 1 + ATOM 799 C CA . LYS A 1 101 . . 2.282 30.961 18.413 1 37.81 ? ? ? ? ? ? 101 LYS A CA 1 + ATOM 800 C C . LYS A 1 101 . . 2.847 30.088 17.292 1 37.39 ? ? ? ? ? ? 101 LYS A C 1 + ATOM 801 O O . LYS A 1 101 . . 4.019 29.687 17.319 1 37.22 ? ? ? ? ? ? 101 LYS A O 1 + ATOM 802 C CB . LYS A 1 101 . . 2.653 32.429 18.147 1 40.57 ? ? ? ? ? ? 101 LYS A CB 1 + ATOM 803 C CG . LYS A 1 101 . . 2.182 33.426 19.212 1 45.13 ? ? ? ? ? ? 101 LYS A CG 1 + ATOM 804 C CD . LYS A 1 101 . . 2.955 34.741 19.125 1 48.57 ? ? ? ? ? ? 101 LYS A CD 1 + ATOM 805 C CE . LYS A 1 101 . . 4.479 34.527 19.248 1 51.31 ? ? ? ? ? ? 101 LYS A CE 1 + ATOM 806 N NZ . LYS A 1 101 . . 4.917 33.952 20.559 1 51.14 ? ? ? ? ? ? 101 LYS A NZ 1 + ATOM 807 N N . GLY A 1 102 . . 1.997 29.786 16.318 1 37.21 ? ? ? ? ? ? 102 GLY A N 1 + ATOM 808 C CA . GLY A 1 102 . . 2.423 28.993 15.184 1 36.82 ? ? ? ? ? ? 102 GLY A CA 1 + ATOM 809 C C . GLY A 1 102 . . 2.333 27.494 15.344 1 36.36 ? ? ? ? ? ? 102 GLY A C 1 + ATOM 810 O O . GLY A 1 102 . . 1.69 26.977 16.265 1 35.74 ? ? ? ? ? ? 102 GLY A O 1 + ATOM 811 N N . GLU A 1 103 . . 2.954 26.803 14.395 1 35.74 ? ? ? ? ? ? 103 GLU A N 1 + ATOM 812 C CA . GLU A 1 103 . . 2.988 25.348 14.377 1 35.5 ? ? ? ? ? ? 103 GLU A CA 1 + ATOM 813 C C . GLU A 1 103 . . 4.418 24.88 14.14 1 31.92 ? ? ? ? ? ? 103 GLU A C 1 + ATOM 814 O O . GLU A 1 103 . . 5.281 25.654 13.723 1 31.61 ? ? ? ? ? ? 103 GLU A O 1 + ATOM 815 C CB . GLU A 1 103 . . 2.077 24.784 13.274 1 39.37 ? ? ? ? ? ? 103 GLU A CB 1 + ATOM 816 C CG . GLU A 1 103 . . 0.652 24.422 13.712 1 45.52 ? ? ? ? ? ? 103 GLU A CG 1 + ATOM 817 C CD . GLU A 1 103 . . -0.383 25.503 13.395 1 50.23 ? ? ? ? ? ? 103 GLU A CD 1 + ATOM 818 O OE1 . GLU A 1 103 . . -0.13 26.346 12.499 1 53.12 ? ? ? ? ? ? 103 GLU A OE1 1 + ATOM 819 O OE2 . GLU A 1 103 . . -1.464 25.5 14.036 1 52.16 ? ? ? ? ? ? 103 GLU A OE2 1 + ATOM 820 N N . GLY A 1 104 . . 4.653 23.604 14.414 1 28.97 ? ? ? ? ? ? 104 GLY A N 1 + ATOM 821 C CA . GLY A 1 104 . . 5.967 23.024 14.231 1 25.41 ? ? ? ? ? ? 104 GLY A CA 1 + ATOM 822 C C . GLY A 1 104 . . 6.012 21.648 14.863 1 22.09 ? ? ? ? ? ? 104 GLY A C 1 + ATOM 823 O O . GLY A 1 104 . . 4.987 21.16 15.347 1 21.89 ? ? ? ? ? ? 104 GLY A O 1 + ATOM 824 N N . PRO A 1 105 . . 7.176 20.976 14.832 1 19.5 ? ? ? ? ? ? 105 PRO A N 1 + ATOM 825 C CA . PRO A 1 105 . . 7.338 19.64 15.418 1 17.92 ? ? ? ? ? ? 105 PRO A CA 1 + ATOM 826 C C . PRO A 1 105 . . 7.02 19.664 16.914 1 15.61 ? ? ? ? ? ? 105 PRO A C 1 + ATOM 827 O O . PRO A 1 105 . . 7.17 20.696 17.567 1 14.42 ? ? ? ? ? ? 105 PRO A O 1 + ATOM 828 C CB . PRO A 1 105 . . 8.828 19.348 15.202 1 18.86 ? ? ? ? ? ? 105 PRO A CB 1 + ATOM 829 C CG . PRO A 1 105 . . 9.188 20.164 14.005 1 18.76 ? ? ? ? ? ? 105 PRO A CG 1 + ATOM 830 C CD . PRO A 1 105 . . 8.423 21.44 14.199 1 18.4 ? ? ? ? ? ? 105 PRO A CD 1 + ATOM 831 N N . LYS A 1 106 . . 6.552 18.541 17.444 1 16.02 ? ? ? ? ? ? 106 LYS A N 1 + ATOM 832 C CA . LYS A 1 106 . . 6.255 18.453 18.868 1 16.93 ? ? ? ? ? ? 106 LYS A CA 1 + ATOM 833 C C . LYS A 1 106 . . 7.609 18.305 19.554 1 15.49 ? ? ? ? ? ? 106 LYS A C 1 + ATOM 834 O O . LYS A 1 106 . . 8.397 17.437 19.183 1 14.76 ? ? ? ? ? ? 106 LYS A O 1 + ATOM 835 C CB . LYS A 1 106 . . 5.387 17.229 19.174 1 20.98 ? ? ? ? ? ? 106 LYS A CB 1 + ATOM 836 C CG . LYS A 1 106 . . 5.015 17.097 20.662 1 27.98 ? ? ? ? ? ? 106 LYS A CG 1 + ATOM 837 C CD . LYS A 1 106 . . 4.463 18.433 21.229 1 33.23 ? ? ? ? ? ? 106 LYS A CD 1 + ATOM 838 C CE . LYS A 1 106 . . 4.25 18.417 22.764 1 35.21 ? ? ? ? ? ? 106 LYS A CE 1 + ATOM 839 N NZ . LYS A 1 106 . . 5.519 18.251 23.566 1 33.75 ? ? ? ? ? ? 106 LYS A NZ 1 + ATOM 840 N N . THR A 1 107 . . 7.907 19.167 20.515 1 13.91 ? ? ? ? ? ? 107 THR A N 1 + ATOM 841 C CA . THR A 1 107 . . 9.203 19.086 21.19 1 12.14 ? ? ? ? ? ? 107 THR A CA 1 + ATOM 842 C C . THR A 1 107 . . 9.083 18.819 22.681 1 11.66 ? ? ? ? ? ? 107 THR A C 1 + ATOM 843 O O . THR A 1 107 . . 8.061 19.12 23.295 1 10.59 ? ? ? ? ? ? 107 THR A O 1 + ATOM 844 C CB . THR A 1 107 . . 10.012 20.382 21.016 1 12.37 ? ? ? ? ? ? 107 THR A CB 1 + ATOM 845 O OG1 . THR A 1 107 . . 9.263 21.48 21.547 1 12.36 ? ? ? ? ? ? 107 THR A OG1 1 + ATOM 846 C CG2 . THR A 1 107 . . 10.327 20.643 19.544 1 12.62 ? ? ? ? ? ? 107 THR A CG2 1 + ATOM 847 N N . SER A 1 108 . . 10.14 18.249 23.25 1 10.16 ? ? ? ? ? ? 108 SER A N 1 + ATOM 848 C CA . SER A 1 108 . . 10.192 17.975 24.681 1 9.98 ? ? ? ? ? ? 108 SER A CA 1 + ATOM 849 C C . SER A 1 108 . . 11.649 17.774 25.081 1 9.9 ? ? ? ? ? ? 108 SER A C 1 + ATOM 850 O O . SER A 1 108 . . 12.549 17.774 24.227 1 8.48 ? ? ? ? ? ? 108 SER A O 1 + ATOM 851 C CB . SER A 1 108 . . 9.37 16.729 25.024 1 9.84 ? ? ? ? ? ? 108 SER A CB 1 + ATOM 852 O OG . SER A 1 108 . . 9.844 15.601 24.313 1 13.87 ? ? ? ? ? ? 108 SER A OG 1 + ATOM 853 N N . TRP A 1 109 . . 11.89 17.708 26.386 1 7.96 ? ? ? ? ? ? 109 TRP A N 1 + ATOM 854 C CA . TRP A 1 109 . . 13.233 17.446 26.894 1 7.85 ? ? ? ? ? ? 109 TRP A CA 1 + ATOM 855 C C . TRP A 1 109 . . 13.109 16.693 28.209 1 7.56 ? ? ? ? ? ? 109 TRP A C 1 + ATOM 856 O O . TRP A 1 109 . . 12.053 16.728 28.837 1 8.14 ? ? ? ? ? ? 109 TRP A O 1 + ATOM 857 C CB . TRP A 1 109 . . 14.094 18.722 27.051 1 8.25 ? ? ? ? ? ? 109 TRP A CB 1 + ATOM 858 C CG . TRP A 1 109 . . 13.627 19.829 28.007 1 8.07 ? ? ? ? ? ? 109 TRP A CG 1 + ATOM 859 C CD1 . TRP A 1 109 . . 13.12 21.046 27.648 1 9.28 ? ? ? ? ? ? 109 TRP A CD1 1 + ATOM 860 C CD2 . TRP A 1 109 . . 13.745 19.865 29.45 1 9.31 ? ? ? ? ? ? 109 TRP A CD2 1 + ATOM 861 N NE1 . TRP A 1 109 . . 12.929 21.836 28.76 1 9.69 ? ? ? ? ? ? 109 TRP A NE1 1 + ATOM 862 C CE2 . TRP A 1 109 . . 13.306 21.136 29.878 1 9.04 ? ? ? ? ? ? 109 TRP A CE2 1 + ATOM 863 C CE3 . TRP A 1 109 . . 14.186 18.939 30.416 1 9.92 ? ? ? ? ? ? 109 TRP A CE3 1 + ATOM 864 C CZ2 . TRP A 1 109 . . 13.286 21.515 31.228 1 9.72 ? ? ? ? ? ? 109 TRP A CZ2 1 + ATOM 865 C CZ3 . TRP A 1 109 . . 14.163 19.316 31.758 1 10.25 ? ? ? ? ? ? 109 TRP A CZ3 1 + ATOM 866 C CH2 . TRP A 1 109 . . 13.717 20.593 32.149 1 10.11 ? ? ? ? ? ? 109 TRP A CH2 1 + ATOM 867 N N . THR A 1 110 . . 14.136 15.924 28.549 1 7.39 ? ? ? ? ? ? 110 THR A N 1 + ATOM 868 C CA . THR A 1 110 . . 14.168 15.176 29.808 1 6.23 ? ? ? ? ? ? 110 THR A CA 1 + ATOM 869 C C . THR A 1 110 . . 15.577 15.334 30.395 1 7.4 ? ? ? ? ? ? 110 THR A C 1 + ATOM 870 O O . THR A 1 110 . . 16.558 15.563 29.652 1 6.43 ? ? ? ? ? ? 110 THR A O 1 + ATOM 871 C CB . THR A 1 110 . . 13.887 13.633 29.626 1 7.17 ? ? ? ? ? ? 110 THR A CB 1 + ATOM 872 O OG1 . THR A 1 110 . . 15 13.002 28.973 1 7.49 ? ? ? ? ? ? 110 THR A OG1 1 + ATOM 873 C CG2 . THR A 1 110 . . 12.616 13.377 28.803 1 6.64 ? ? ? ? ? ? 110 THR A CG2 1 + ATOM 874 N N . ARG A 1 111 . . 15.669 15.293 31.727 1 6.72 ? ? ? ? ? ? 111 ARG A N 1 + ATOM 875 C CA . ARG A 1 111 . . 16.966 15.356 32.425 1 6.27 ? ? ? ? ? ? 111 ARG A CA 1 + ATOM 876 C C . ARG A 1 111 . . 16.924 14.287 33.483 1 7.89 ? ? ? ? ? ? 111 ARG A C 1 + ATOM 877 O O . ARG A 1 111 . . 15.928 14.156 34.193 1 8.35 ? ? ? ? ? ? 111 ARG A O 1 + ATOM 878 C CB . ARG A 1 111 . . 17.24 16.722 33.068 1 6.2 ? ? ? ? ? ? 111 ARG A CB 1 + ATOM 879 C CG . ARG A 1 111 . . 17.703 17.765 32.06 1 7.38 ? ? ? ? ? ? 111 ARG A CG 1 + ATOM 880 C CD . ARG A 1 111 . . 18.1 19.072 32.727 1 8.7 ? ? ? ? ? ? 111 ARG A CD 1 + ATOM 881 N NE . ARG A 1 111 . . 18.783 19.965 31.784 1 9.83 ? ? ? ? ? ? 111 ARG A NE 1 + ATOM 882 C CZ . ARG A 1 111 . . 18.158 20.804 30.963 1 10.23 ? ? ? ? ? ? 111 ARG A CZ 1 + ATOM 883 N NH1 . ARG A 1 111 . . 16.84 20.869 30.966 1 10.89 ? ? ? ? ? ? 111 ARG A NH1 1 + ATOM 884 N NH2 . ARG A 1 111 . . 18.847 21.59 30.144 1 11.56 ? ? ? ? ? ? 111 ARG A NH2 1 + ATOM 885 N N . GLU A 1 112 . . 17.957 13.464 33.534 1 7.64 ? ? ? ? ? ? 112 GLU A N 1 + ATOM 886 C CA . GLU A 1 112 . . 17.977 12.402 34.527 1 10.31 ? ? ? ? ? ? 112 GLU A CA 1 + ATOM 887 C C . GLU A 1 112 . . 19.356 12.142 35.113 1 9.93 ? ? ? ? ? ? 112 GLU A C 1 + ATOM 888 O O . GLU A 1 112 . . 20.367 12.273 34.425 1 7.92 ? ? ? ? ? ? 112 GLU A O 1 + ATOM 889 C CB . GLU A 1 112 . . 17.401 11.118 33.94 1 14.05 ? ? ? ? ? ? 112 GLU A CB 1 + ATOM 890 C CG . GLU A 1 112 . . 18.213 10.489 32.836 1 20.37 ? ? ? ? ? ? 112 GLU A CG 1 + ATOM 891 C CD . GLU A 1 112 . . 17.484 9.325 32.177 1 25.09 ? ? ? ? ? ? 112 GLU A CD 1 + ATOM 892 O OE1 . GLU A 1 112 . . 17.223 8.308 32.883 1 22.36 ? ? ? ? ? ? 112 GLU A OE1 1 + ATOM 893 O OE2 . GLU A 1 112 . . 17.175 9.443 30.955 1 25.1 ? ? ? ? ? ? 112 GLU A OE2 1 + ATOM 894 N N . LEU A 1 113 . . 19.387 11.816 36.401 1 8.96 ? ? ? ? ? ? 113 LEU A N 1 + ATOM 895 C CA . LEU A 1 113 . . 20.634 11.503 37.091 1 12.04 ? ? ? ? ? ? 113 LEU A CA 1 + ATOM 896 C C . LEU A 1 113 . . 20.789 9.991 37.081 1 12.06 ? ? ? ? ? ? 113 LEU A C 1 + ATOM 897 O O . LEU A 1 113 . . 19.906 9.27 37.559 1 12.08 ? ? ? ? ? ? 113 LEU A O 1 + ATOM 898 C CB . LEU A 1 113 . . 20.575 11.983 38.532 1 14.38 ? ? ? ? ? ? 113 LEU A CB 1 + ATOM 899 C CG . LEU A 1 113 . . 20.768 13.465 38.799 1 17.46 ? ? ? ? ? ? 113 LEU A CG 1 + ATOM 900 C CD1 . LEU A 1 113 . . 20.709 13.656 40.298 1 19.61 ? ? ? ? ? ? 113 LEU A CD1 1 + ATOM 901 C CD2 . LEU A 1 113 . . 22.128 13.945 38.266 1 18.46 ? ? ? ? ? ? 113 LEU A CD2 1 + ATOM 902 N N . THR A 1 114 . . 21.895 9.502 36.535 1 11.06 ? ? ? ? ? ? 114 THR A N 1 + ATOM 903 C CA . THR A 1 114 . . 22.11 8.062 36.452 1 11.74 ? ? ? ? ? ? 114 THR A CA 1 + ATOM 904 C C . THR A 1 114 . . 22.816 7.522 37.686 1 11.41 ? ? ? ? ? ? 114 THR A C 1 + ATOM 905 O O . THR A 1 114 . . 23.327 8.282 38.501 1 11.47 ? ? ? ? ? ? 114 THR A O 1 + ATOM 906 C CB . THR A 1 114 . . 22.894 7.7 35.188 1 12.89 ? ? ? ? ? ? 114 THR A CB 1 + ATOM 907 O OG1 . THR A 1 114 . . 24.109 8.451 35.164 1 15.5 ? ? ? ? ? ? 114 THR A OG1 1 + ATOM 908 C CG2 . THR A 1 114 . . 22.075 8.037 33.951 1 14.75 ? ? ? ? ? ? 114 THR A CG2 1 + ATOM 909 N N . ASN A 1 115 . . 22.834 6.202 37.808 1 13.23 ? ? ? ? ? ? 115 ASN A N 1 + ATOM 910 C CA . ASN A 1 115 . . 23.441 5.538 38.951 1 16.19 ? ? ? ? ? ? 115 ASN A CA 1 + ATOM 911 C C . ASN A 1 115 . . 24.93 5.761 39.139 1 14.24 ? ? ? ? ? ? 115 ASN A C 1 + ATOM 912 O O . ASN A 1 115 . . 25.432 5.626 40.256 1 14.74 ? ? ? ? ? ? 115 ASN A O 1 + ATOM 913 C CB . ASN A 1 115 . . 23.123 4.047 38.918 1 21.89 ? ? ? ? ? ? 115 ASN A CB 1 + ATOM 914 C CG . ASN A 1 115 . . 21.703 3.754 39.357 1 29.77 ? ? ? ? ? ? 115 ASN A CG 1 + ATOM 915 O OD1 . ASN A 1 115 . . 20.955 3.046 38.669 1 34.83 ? ? ? ? ? ? 115 ASN A OD1 1 + ATOM 916 N ND2 . ASN A 1 115 . . 21.313 4.31 40.516 1 32.9 ? ? ? ? ? ? 115 ASN A ND2 1 + ATOM 917 N N . ASP A 1 116 . . 25.626 6.095 38.055 1 12.05 ? ? ? ? ? ? 116 ASP A N 1 + ATOM 918 C CA . ASP A 1 116 . . 27.061 6.364 38.094 1 11.99 ? ? ? ? ? ? 116 ASP A CA 1 + ATOM 919 C C . ASP A 1 116 . . 27.424 7.821 38.397 1 11.45 ? ? ? ? ? ? 116 ASP A C 1 + ATOM 920 O O . ASP A 1 116 . . 28.592 8.184 38.393 1 12.23 ? ? ? ? ? ? 116 ASP A O 1 + ATOM 921 C CB . ASP A 1 116 . . 27.764 5.875 36.806 1 13.89 ? ? ? ? ? ? 116 ASP A CB 1 + ATOM 922 C CG . ASP A 1 116 . . 27.177 6.474 35.512 1 16.58 ? ? ? ? ? ? 116 ASP A CG 1 + ATOM 923 O OD1 . ASP A 1 116 . . 26.263 7.303 35.569 1 19.66 ? ? ? ? ? ? 116 ASP A OD1 1 + ATOM 924 O OD2 . ASP A 1 116 . . 27.651 6.113 34.422 1 20.14 ? ? ? ? ? ? 116 ASP A OD2 1 + ATOM 925 N N . GLY A 1 117 . . 26.42 8.647 38.675 1 10.58 ? ? ? ? ? ? 117 GLY A N 1 + ATOM 926 C CA . GLY A 1 117 . . 26.669 10.042 38.997 1 9.83 ? ? ? ? ? ? 117 GLY A CA 1 + ATOM 927 C C . GLY A 1 117 . . 26.652 11.019 37.831 1 9.97 ? ? ? ? ? ? 117 GLY A C 1 + ATOM 928 O O . GLY A 1 117 . . 26.945 12.192 38.019 1 10.45 ? ? ? ? ? ? 117 GLY A O 1 + ATOM 929 N N . GLU A 1 118 . . 26.289 10.55 36.638 1 9.43 ? ? ? ? ? ? 118 GLU A N 1 + ATOM 930 C CA . GLU A 1 118 . . 26.242 11.413 35.458 1 7.79 ? ? ? ? ? ? 118 GLU A CA 1 + ATOM 931 C C . GLU A 1 118 . . 24.834 11.955 35.213 1 7.6 ? ? ? ? ? ? 118 GLU A C 1 + ATOM 932 O O . GLU A 1 118 . . 23.872 11.565 35.885 1 8.05 ? ? ? ? ? ? 118 GLU A O 1 + ATOM 933 C CB . GLU A 1 118 . . 26.776 10.653 34.241 1 8.86 ? ? ? ? ? ? 118 GLU A CB 1 + ATOM 934 C CG . GLU A 1 118 . . 28.227 10.234 34.427 1 9.64 ? ? ? ? ? ? 118 GLU A CG 1 + ATOM 935 C CD . GLU A 1 118 . . 28.77 9.37 33.31 1 13.39 ? ? ? ? ? ? 118 GLU A CD 1 + ATOM 936 O OE1 . GLU A 1 118 . . 28.036 9.043 32.355 1 11.9 ? ? ? ? ? ? 118 GLU A OE1 1 + ATOM 937 O OE2 . GLU A 1 118 . . 29.956 8.998 33.405 1 16.59 ? ? ? ? ? ? 118 GLU A OE2 1 + ATOM 938 N N . LEU A 1 119 . . 24.732 12.884 34.269 1 7.57 ? ? ? ? ? ? 119 LEU A N 1 + ATOM 939 C CA . LEU A 1 119 . . 23.467 13.513 33.917 1 6.94 ? ? ? ? ? ? 119 LEU A CA 1 + ATOM 940 C C . LEU A 1 119 . . 23.189 13.277 32.431 1 8.29 ? ? ? ? ? ? 119 LEU A C 1 + ATOM 941 O O . LEU A 1 119 . . 24.07 13.506 31.593 1 8.23 ? ? ? ? ? ? 119 LEU A O 1 + ATOM 942 C CB . LEU A 1 119 . . 23.556 15.023 34.184 1 7.83 ? ? ? ? ? ? 119 LEU A CB 1 + ATOM 943 C CG . LEU A 1 119 . . 22.417 15.972 33.81 1 9.54 ? ? ? ? ? ? 119 LEU A CG 1 + ATOM 944 C CD1 . LEU A 1 119 . . 21.213 15.661 34.618 1 11.05 ? ? ? ? ? ? 119 LEU A CD1 1 + ATOM 945 C CD2 . LEU A 1 119 . . 22.822 17.421 34.066 1 12.54 ? ? ? ? ? ? 119 LEU A CD2 1 + ATOM 946 N N . ILE A 1 120 . . 22.01 12.743 32.119 1 6.17 ? ? ? ? ? ? 120 ILE A N 1 + ATOM 947 C CA . ILE A 1 120 . . 21.638 12.529 30.73 1 6.22 ? ? ? ? ? ? 120 ILE A CA 1 + ATOM 948 C C . ILE A 1 120 . . 20.527 13.511 30.354 1 7.47 ? ? ? ? ? ? 120 ILE A C 1 + ATOM 949 O O . ILE A 1 120 . . 19.493 13.58 31.036 1 6.54 ? ? ? ? ? ? 120 ILE A O 1 + ATOM 950 C CB . ILE A 1 120 . . 21.103 11.118 30.485 1 7.19 ? ? ? ? ? ? 120 ILE A CB 1 + ATOM 951 C CG1 . ILE A 1 120 . . 22.171 10.07 30.801 1 8.26 ? ? ? ? ? ? 120 ILE A CG1 1 + ATOM 952 C CG2 . ILE A 1 120 . . 20.556 11.003 29.047 1 6.54 ? ? ? ? ? ? 120 ILE A CG2 1 + ATOM 953 C CD1 . ILE A 1 120 . . 21.668 8.658 30.6 1 9.35 ? ? ? ? ? ? 120 ILE A CD1 1 + ATOM 954 N N . LEU A 1 121 . . 20.771 14.301 29.306 1 6.41 ? ? ? ? ? ? 121 LEU A N 1 + ATOM 955 C CA . LEU A 1 121 . . 19.783 15.236 28.779 1 6.25 ? ? ? ? ? ? 121 LEU A CA 1 + ATOM 956 C C . LEU A 1 121 . . 19.299 14.693 27.426 1 7.41 ? ? ? ? ? ? 121 LEU A C 1 + ATOM 957 O O . LEU A 1 121 . . 20.115 14.242 26.619 1 6.01 ? ? ? ? ? ? 121 LEU A O 1 + ATOM 958 C CB . LEU A 1 121 . . 20.4 16.624 28.526 1 7.37 ? ? ? ? ? ? 121 LEU A CB 1 + ATOM 959 C CG . LEU A 1 121 . . 19.607 17.58 27.597 1 7.96 ? ? ? ? ? ? 121 LEU A CG 1 + ATOM 960 C CD1 . LEU A 1 121 . . 18.34 18.117 28.29 1 7.91 ? ? ? ? ? ? 121 LEU A CD1 1 + ATOM 961 C CD2 . LEU A 1 121 . . 20.501 18.739 27.151 1 7.96 ? ? ? ? ? ? 121 LEU A CD2 1 + ATOM 962 N N . THR A 1 122 . . 17.988 14.607 27.222 1 6.71 ? ? ? ? ? ? 122 THR A N 1 + ATOM 963 C CA . THR A 1 122 . . 17.514 14.205 25.898 1 7.8 ? ? ? ? ? ? 122 THR A CA 1 + ATOM 964 C C . THR A 1 122 . . 16.633 15.334 25.402 1 8.58 ? ? ? ? ? ? 122 THR A C 1 + ATOM 965 O O . THR A 1 122 . . 15.988 16.034 26.194 1 7.21 ? ? ? ? ? ? 122 THR A O 1 + ATOM 966 C CB . THR A 1 122 . . 16.754 12.843 25.832 1 7.51 ? ? ? ? ? ? 122 THR A CB 1 + ATOM 967 O OG1 . THR A 1 122 . . 15.422 12.992 26.313 1 9.27 ? ? ? ? ? ? 122 THR A OG1 1 + ATOM 968 C CG2 . THR A 1 122 . . 17.484 11.759 26.622 1 7.86 ? ? ? ? ? ? 122 THR A CG2 1 + ATOM 969 N N . MET A 1 123 . . 16.732 15.613 24.11 1 7.87 ? ? ? ? ? ? 123 MET A N 1 + ATOM 970 C CA . MET A 1 123 . . 15.904 16.643 23.494 1 9.22 ? ? ? ? ? ? 123 MET A CA 1 + ATOM 971 C C . MET A 1 123 . . 15.194 15.95 22.337 1 8.66 ? ? ? ? ? ? 123 MET A C 1 + ATOM 972 O O . MET A 1 123 . . 15.828 15.189 21.601 1 8.09 ? ? ? ? ? ? 123 MET A O 1 + ATOM 973 C CB . MET A 1 123 . . 16.76 17.818 23.019 1 9.37 ? ? ? ? ? ? 123 MET A CB 1 + ATOM 974 C CG . MET A 1 123 . . 17.359 18.612 24.171 1 11.81 ? ? ? ? ? ? 123 MET A CG 1 + ATOM 975 S SD . MET A 1 123 . . 18.325 20.048 23.658 1 16.59 ? ? ? ? ? ? 123 MET A SD 1 + ATOM 976 C CE . MET A 1 123 . . 19.871 19.278 23.173 1 14.1 ? ? ? ? ? ? 123 MET A CE 1 + ATOM 977 N N . THR A 1 124 . . 13.895 16.195 22.186 1 7.2 ? ? ? ? ? ? 124 THR A N 1 + ATOM 978 C CA . THR A 1 124 . . 13.133 15.534 21.134 1 9.54 ? ? ? ? ? ? 124 THR A CA 1 + ATOM 979 C C . THR A 1 124 . . 12.407 16.513 20.222 1 10.12 ? ? ? ? ? ? 124 THR A C 1 + ATOM 980 O O . THR A 1 124 . . 11.941 17.563 20.665 1 9.54 ? ? ? ? ? ? 124 THR A O 1 + ATOM 981 C CB . THR A 1 124 . . 12.073 14.552 21.756 1 10.74 ? ? ? ? ? ? 124 THR A CB 1 + ATOM 982 O OG1 . THR A 1 124 . . 12.74 13.544 22.535 1 11.99 ? ? ? ? ? ? 124 THR A OG1 1 + ATOM 983 C CG2 . THR A 1 124 . . 11.247 13.865 20.679 1 11.66 ? ? ? ? ? ? 124 THR A CG2 1 + ATOM 984 N N . ALA A 1 125 . . 12.346 16.167 18.935 1 11.06 ? ? ? ? ? ? 125 ALA A N 1 + ATOM 985 C CA . ALA A 1 125 . . 11.634 16.962 17.923 1 11.63 ? ? ? ? ? ? 125 ALA A CA 1 + ATOM 986 C C . ALA A 1 125 . . 10.981 15.878 17.078 1 13.46 ? ? ? ? ? ? 125 ALA A C 1 + ATOM 987 O O . ALA A 1 125 . . 11.669 15.144 16.352 1 13.11 ? ? ? ? ? ? 125 ALA A O 1 + ATOM 988 C CB . ALA A 1 125 . . 12.603 17.786 17.091 1 13.16 ? ? ? ? ? ? 125 ALA A CB 1 + ATOM 989 N N . ASP A 1 126 . . 9.664 15.754 17.216 1 14.63 ? ? ? ? ? ? 126 ASP A N 1 + ATOM 990 C CA . ASP A 1 126 . . 8.901 14.721 16.536 1 17.86 ? ? ? ? ? ? 126 ASP A CA 1 + ATOM 991 C C . ASP A 1 126 . . 9.512 13.364 16.905 1 18.66 ? ? ? ? ? ? 126 ASP A C 1 + ATOM 992 O O . ASP A 1 126 . . 9.519 13.006 18.08 1 19.38 ? ? ? ? ? ? 126 ASP A O 1 + ATOM 993 C CB . ASP A 1 126 . . 8.835 14.982 15.023 1 18.4 ? ? ? ? ? ? 126 ASP A CB 1 + ATOM 994 C CG . ASP A 1 126 . . 7.786 16.032 14.66 1 22.34 ? ? ? ? ? ? 126 ASP A CG 1 + ATOM 995 O OD1 . ASP A 1 126 . . 6.8 16.198 15.422 1 23.23 ? ? ? ? ? ? 126 ASP A OD1 1 + ATOM 996 O OD2 . ASP A 1 126 . . 7.94 16.702 13.621 1 24.32 ? ? ? ? ? ? 126 ASP A OD2 1 + ATOM 997 N N . ASP A 1 127 . . 10.064 12.629 15.945 1 20.19 ? ? ? ? ? ? 127 ASP A N 1 + ATOM 998 C CA . ASP A 1 127 . . 10.656 11.333 16.271 1 21.56 ? ? ? ? ? ? 127 ASP A CA 1 + ATOM 999 C C . ASP A 1 127 . . 12.175 11.279 16.416 1 18.85 ? ? ? ? ? ? 127 ASP A C 1 + ATOM 1000 O O . ASP A 1 127 . . 12.732 10.219 16.657 1 20.67 ? ? ? ? ? ? 127 ASP A O 1 + ATOM 1001 C CB . ASP A 1 127 . . 10.178 10.263 15.303 1 26.47 ? ? ? ? ? ? 127 ASP A CB 1 + ATOM 1002 C CG . ASP A 1 127 . . 9.043 9.45 15.88 1 33.21 ? ? ? ? ? ? 127 ASP A CG 1 + ATOM 1003 O OD1 . ASP A 1 127 . . 7.892 9.959 15.934 1 36.08 ? ? ? ? ? ? 127 ASP A OD1 1 + ATOM 1004 O OD2 . ASP A 1 127 . . 9.318 8.308 16.318 1 38.35 ? ? ? ? ? ? 127 ASP A OD2 1 + ATOM 1005 N N . VAL A 1 128 . . 12.836 12.418 16.281 1 15.22 ? ? ? ? ? ? 128 VAL A N 1 + ATOM 1006 C CA . VAL A 1 128 . . 14.286 12.486 16.407 1 12.83 ? ? ? ? ? ? 128 VAL A CA 1 + ATOM 1007 C C . VAL A 1 128 . . 14.681 12.843 17.835 1 11.58 ? ? ? ? ? ? 128 VAL A C 1 + ATOM 1008 O O . VAL A 1 128 . . 14.176 13.811 18.408 1 9.74 ? ? ? ? ? ? 128 VAL A O 1 + ATOM 1009 C CB . VAL A 1 128 . . 14.864 13.503 15.423 1 12.79 ? ? ? ? ? ? 128 VAL A CB 1 + ATOM 1010 C CG1 . VAL A 1 128 . . 16.338 13.757 15.706 1 12.93 ? ? ? ? ? ? 128 VAL A CG1 1 + ATOM 1011 C CG2 . VAL A 1 128 . . 14.677 12.968 14.005 1 14.3 ? ? ? ? ? ? 128 VAL A CG2 1 + ATOM 1012 N N . VAL A 1 129 . . 15.586 12.051 18.397 1 9.29 ? ? ? ? ? ? 129 VAL A N 1 + ATOM 1013 C CA . VAL A 1 129 . . 16.054 12.257 19.761 1 7.95 ? ? ? ? ? ? 129 VAL A CA 1 + ATOM 1014 C C . VAL A 1 129 . . 17.558 12.546 19.842 1 7.49 ? ? ? ? ? ? 129 VAL A C 1 + ATOM 1015 O O . VAL A 1 129 . . 18.374 11.816 19.276 1 8.73 ? ? ? ? ? ? 129 VAL A O 1 + ATOM 1016 C CB . VAL A 1 129 . . 15.764 11.007 20.617 1 9.43 ? ? ? ? ? ? 129 VAL A CB 1 + ATOM 1017 C CG1 . VAL A 1 129 . . 16.153 11.253 22.076 1 9.09 ? ? ? ? ? ? 129 VAL A CG1 1 + ATOM 1018 C CG2 . VAL A 1 129 . . 14.293 10.61 20.495 1 9.45 ? ? ? ? ? ? 129 VAL A CG2 1 + ATOM 1019 N N . CYS A 1 130 . . 17.912 13.63 20.534 1 7.54 ? ? ? ? ? ? 130 CYS A N 1 + ATOM 1020 C CA . CYS A 1 130 . . 19.305 14.01 20.756 1 6.47 ? ? ? ? ? ? 130 CYS A CA 1 + ATOM 1021 C C . CYS A 1 130 . . 19.67 13.627 22.2 1 6.61 ? ? ? ? ? ? 130 CYS A C 1 + ATOM 1022 O O . CYS A 1 130 . . 18.955 13.992 23.135 1 7.53 ? ? ? ? ? ? 130 CYS A O 1 + ATOM 1023 C CB . CYS A 1 130 . . 19.485 15.517 20.544 1 6.05 ? ? ? ? ? ? 130 CYS A CB 1 + ATOM 1024 S SG . CYS A 1 130 . . 21.063 16.183 21.077 1 8.82 ? ? ? ? ? ? 130 CYS A SG 1 + ATOM 1025 N N . THR A 1 131 . . 20.786 12.925 22.372 1 6.58 ? ? ? ? ? ? 131 THR A N 1 + ATOM 1026 C CA . THR A 1 131 . . 21.241 12.462 23.693 1 5.93 ? ? ? ? ? ? 131 THR A CA 1 + ATOM 1027 C C . THR A 1 131 . . 22.569 13.102 24.054 1 6.18 ? ? ? ? ? ? 131 THR A C 1 + ATOM 1028 O O . THR A 1 131 . . 23.528 13.003 23.294 1 5.77 ? ? ? ? ? ? 131 THR A O 1 + ATOM 1029 C CB . THR A 1 131 . . 21.419 10.914 23.699 1 6.63 ? ? ? ? ? ? 131 THR A CB 1 + ATOM 1030 O OG1 . THR A 1 131 . . 20.199 10.299 23.289 1 7.6 ? ? ? ? ? ? 131 THR A OG1 1 + ATOM 1031 C CG2 . THR A 1 131 . . 21.763 10.399 25.091 1 7.76 ? ? ? ? ? ? 131 THR A CG2 1 + ATOM 1032 N N . ARG A 1 132 . . 22.624 13.78 25.202 1 6.29 ? ? ? ? ? ? 132 ARG A N 1 + ATOM 1033 C CA . ARG A 1 132 . . 23.853 14.429 25.66 1 7.67 ? ? ? ? ? ? 132 ARG A CA 1 + ATOM 1034 C C . ARG A 1 132 . . 24.108 13.96 27.093 1 7.19 ? ? ? ? ? ? 132 ARG A C 1 + ATOM 1035 O O . ARG A 1 132 . . 23.184 13.895 27.902 1 8.65 ? ? ? ? ? ? 132 ARG A O 1 + ATOM 1036 C CB . ARG A 1 132 . . 23.719 15.957 25.621 1 9.67 ? ? ? ? ? ? 132 ARG A CB 1 + ATOM 1037 C CG . ARG A 1 132 . . 22.945 16.47 24.429 1 15.02 ? ? ? ? ? ? 132 ARG A CG 1 + ATOM 1038 C CD . ARG A 1 132 . . 23.781 17.26 23.476 1 16.8 ? ? ? ? ? ? 132 ARG A CD 1 + ATOM 1039 N NE . ARG A 1 132 . . 24.14 18.58 23.984 1 12.48 ? ? ? ? ? ? 132 ARG A NE 1 + ATOM 1040 C CZ . ARG A 1 132 . . 25.03 19.377 23.395 1 12.93 ? ? ? ? ? ? 132 ARG A CZ 1 + ATOM 1041 N NH1 . ARG A 1 132 . . 25.641 19.005 22.279 1 13.84 ? ? ? ? ? ? 132 ARG A NH1 1 + ATOM 1042 N NH2 . ARG A 1 132 . . 25.398 20.506 23.973 1 11.57 ? ? ? ? ? ? 132 ARG A NH2 1 + ATOM 1043 N N . VAL A 1 133 . . 25.359 13.633 27.397 1 5.99 ? ? ? ? ? ? 133 VAL A N 1 + ATOM 1044 C CA . VAL A 1 133 . . 25.739 13.124 28.719 1 5.92 ? ? ? ? ? ? 133 VAL A CA 1 + ATOM 1045 C C . VAL A 1 133 . . 26.773 14.055 29.345 1 5.85 ? ? ? ? ? ? 133 VAL A C 1 + ATOM 1046 O O . VAL A 1 133 . . 27.713 14.492 28.681 1 5.5 ? ? ? ? ? ? 133 VAL A O 1 + ATOM 1047 C CB . VAL A 1 133 . . 26.333 11.698 28.608 1 6.37 ? ? ? ? ? ? 133 VAL A CB 1 + ATOM 1048 C CG1 . VAL A 1 133 . . 26.609 11.12 29.988 1 7.95 ? ? ? ? ? ? 133 VAL A CG1 1 + ATOM 1049 C CG2 . VAL A 1 133 . . 25.385 10.782 27.832 1 6.46 ? ? ? ? ? ? 133 VAL A CG2 1 + ATOM 1050 N N . TYR A 1 134 . . 26.619 14.337 30.635 1 5.35 ? ? ? ? ? ? 134 TYR A N 1 + ATOM 1051 C CA . TYR A 1 134 . . 27.538 15.228 31.322 1 4.57 ? ? ? ? ? ? 134 TYR A CA 1 + ATOM 1052 C C . TYR A 1 134 . . 28.014 14.611 32.617 1 5.3 ? ? ? ? ? ? 134 TYR A C 1 + ATOM 1053 O O . TYR A 1 134 . . 27.371 13.712 33.165 1 3.92 ? ? ? ? ? ? 134 TYR A O 1 + ATOM 1054 C CB . TYR A 1 134 . . 26.846 16.55 31.686 1 6.84 ? ? ? ? ? ? 134 TYR A CB 1 + ATOM 1055 C CG . TYR A 1 134 . . 26.118 17.251 30.574 1 8.89 ? ? ? ? ? ? 134 TYR A CG 1 + ATOM 1056 C CD1 . TYR A 1 134 . . 24.901 16.762 30.122 1 10.29 ? ? ? ? ? ? 134 TYR A CD1 1 + ATOM 1057 C CD2 . TYR A 1 134 . . 26.628 18.406 29.992 1 10.49 ? ? ? ? ? ? 134 TYR A CD2 1 + ATOM 1058 C CE1 . TYR A 1 134 . . 24.212 17.386 29.133 1 13.03 ? ? ? ? ? ? 134 TYR A CE1 1 + ATOM 1059 C CE2 . TYR A 1 134 . . 25.93 19.051 28.982 1 12.15 ? ? ? ? ? ? 134 TYR A CE2 1 + ATOM 1060 C CZ . TYR A 1 134 . . 24.723 18.517 28.567 1 12.8 ? ? ? ? ? ? 134 TYR A CZ 1 + ATOM 1061 O OH . TYR A 1 134 . . 23.991 19.082 27.567 1 18.07 ? ? ? ? ? ? 134 TYR A OH 1 + ATOM 1062 N N . VAL A 1 135 . . 29.113 15.158 33.119 1 6.63 ? ? ? ? ? ? 135 VAL A N 1 + ATOM 1063 C CA . VAL A 1 135 . . 29.697 14.762 34.394 1 8.42 ? ? ? ? ? ? 135 VAL A CA 1 + ATOM 1064 C C . VAL A 1 135 . . 30.1 16.086 35.064 1 9.05 ? ? ? ? ? ? 135 VAL A C 1 + ATOM 1065 O O . VAL A 1 135 . . 30.34 17.086 34.385 1 9.02 ? ? ? ? ? ? 135 VAL A O 1 + ATOM 1066 C CB . VAL A 1 135 . . 30.925 13.815 34.204 1 8.05 ? ? ? ? ? ? 135 VAL A CB 1 + ATOM 1067 C CG1 . VAL A 1 135 . . 32.109 14.556 33.596 1 9.27 ? ? ? ? ? ? 135 VAL A CG1 1 + ATOM 1068 C CG2 . VAL A 1 135 . . 31.304 13.151 35.533 1 10.37 ? ? ? ? ? ? 135 VAL A CG2 1 + ATOM 1069 N N . ARG A 1 136 . . 30.117 16.133 36.39 1 9.57 ? ? ? ? ? ? 136 ARG A N 1 + ATOM 1070 C CA . ARG A 1 136 . . 30.498 17.375 37.04 1 10.86 ? ? ? ? ? ? 136 ARG A CA 1 + ATOM 1071 C C . ARG A 1 136 . . 31.964 17.676 36.776 1 11.68 ? ? ? ? ? ? 136 ARG A C 1 + ATOM 1072 O O . ARG A 1 136 . . 32.782 16.765 36.686 1 11.35 ? ? ? ? ? ? 136 ARG A O 1 + ATOM 1073 C CB . ARG A 1 136 . . 30.221 17.319 38.536 1 11.99 ? ? ? ? ? ? 136 ARG A CB 1 + ATOM 1074 C CG . ARG A 1 136 . . 28.746 17.454 38.885 1 13.89 ? ? ? ? ? ? 136 ARG A CG 1 + ATOM 1075 C CD . ARG A 1 136 . . 28.576 17.533 40.382 1 15.85 ? ? ? ? ? ? 136 ARG A CD 1 + ATOM 1076 N NE . ARG A 1 136 . . 27.185 17.407 40.754 1 17.08 ? ? ? ? ? ? 136 ARG A NE 1 + ATOM 1077 C CZ . ARG A 1 136 . . 26.561 16.245 40.926 1 21.69 ? ? ? ? ? ? 136 ARG A CZ 1 + ATOM 1078 N NH1 . ARG A 1 136 . . 27.217 15.102 40.754 1 23.26 ? ? ? ? ? ? 136 ARG A NH1 1 + ATOM 1079 N NH2 . ARG A 1 136 . . 25.278 16.227 41.283 1 22.6 ? ? ? ? ? ? 136 ARG A NH2 1 + ATOM 1080 N N . GLU A 1 137 . . 32.30264 18.947319 36.592173 1 15.12 ? ? ? ? ? ? 137 GLU A N 1 + ATOM 1081 C CA . GLU A 1 137 . . 33.69431 19.335604 36.248447 1 18 ? ? ? ? ? ? 137 GLU A CA 1 + ATOM 1082 C C . GLU A 1 137 . . 34.542984 19.031594 37.473998 1 18.96 ? ? ? ? ? ? 137 GLU A C 1 + ATOM 1083 O O . GLU A 1 137 . . 35.67726 18.580843 37.29959 1 17.37 ? ? ? ? ? ? 137 GLU A O 1 + ATOM 1084 C CB . GLU A 1 137 . . 33.723888 20.837667 35.994649 1 19.89 ? ? ? ? ? ? 137 GLU A CB 1 + ATOM 1085 C CG . GLU A 1 137 . . 32.911287 21.305326 34.8187 1 28.03 ? ? ? ? ? ? 137 GLU A CG 1 + ATOM 1086 C CD . GLU A 1 137 . . 33.17571 22.764928 34.49769 1 33.22 ? ? ? ? ? ? 137 GLU A CD 1 + ATOM 1087 O OE1 . GLU A 1 137 . . 33.245455 23.094619 33.306028 1 37.31 ? ? ? ? ? ? 137 GLU A OE1 1 + ATOM 1088 O OE2 . GLU A 1 137 . . 33.322475 23.564237 35.446636 1 36.38 ? ? ? ? ? ? 137 GLU A OE2 1 + ATOM 1089 O . . ALA . 1 -32767 . . 32.438135 19.957628 40.291031 1 30 ? ? ? ? ? ? 138 HIS A O 1 + ATOM 1090 N N . ALA . 1 -32767 . . 34.049693 19.418193 38.608653 1 30 ? ? ? ? ? ? 138 HIS A N 1 + ATOM 1091 C CA . ALA . 1 -32767 . . 34.631418 19.152125 39.928314 1 30 ? ? ? ? ? ? 138 HIS A CA 1 + ATOM 1092 C C . ALA . 1 -32767 . . 33.546206 19.744014 40.839559 1 30 ? ? ? ? ? ? 138 HIS A C 1 + ATOM 1093 C CB . ALA . 1 -32767 . . 35.999957 19.805719 40.12931 1 30 ? ? ? ? ? ? 138 HIS A CB 1 + ATOM 1094 C CG . ALA . 1 -32767 . . 37.064456 19.269964 39.22511 1 30 ? ? ? ? ? ? 138 HIS A CG 1 + ATOM 1095 N ND1 . ALA . 1 -32767 . . 37.568868 17.991388 39.342715 1 30 ? ? ? ? ? ? 138 HIS A ND1 1 + ATOM 1096 C CD2 . ALA . 1 -32767 . . 37.721143 19.837813 38.186466 1 30 ? ? ? ? ? ? 138 HIS A CD2 1 + ATOM 1097 C CE1 . ALA . 1 -32767 . . 38.490482 17.796942 38.416839 1 30 ? ? ? ? ? ? 138 HIS A CE1 1 + ATOM 1098 N NE2 . ALA . 1 -32767 . . 38.603037 18.900341 37.7011 1 30 ? ? ? ? ? ? 138 HIS A NE2 1 + HETATM 1099 C C1 . REA B 2 . . . 21.972 29.831 16.739 1 15.25 ? ? ? ? ? ? 200 REA A C1 1 + HETATM 1100 C C2 . REA B 2 . . . 20.921 30.524 15.841 1 15.61 ? ? ? ? ? ? 200 REA A C2 1 + HETATM 1101 C C3 . REA B 2 . . . 20.245 29.635 14.848 1 16.19 ? ? ? ? ? ? 200 REA A C3 1 + HETATM 1102 C C4 . REA B 2 . . . 19.555 28.479 15.488 1 14.59 ? ? ? ? ? ? 200 REA A C4 1 + HETATM 1103 C C5 . REA B 2 . . . 20.389 27.812 16.587 1 14.1 ? ? ? ? ? ? 200 REA A C5 1 + HETATM 1104 C C6 . REA B 2 . . . 21.425 28.446 17.218 1 14.42 ? ? ? ? ? ? 200 REA A C6 1 + HETATM 1105 C C7 . REA B 2 . . . 22.242 27.851 18.297 1 13.89 ? ? ? ? ? ? 200 REA A C7 1 + HETATM 1106 C C8 . REA B 2 . . . 21.868 26.977 19.24 1 11.86 ? ? ? ? ? ? 200 REA A C8 1 + HETATM 1107 C C9 . REA B 2 . . . 22.705 26.434 20.286 1 10.87 ? ? ? ? ? ? 200 REA A C9 1 + HETATM 1108 C C10 . REA B 2 . . . 22.159 25.536 21.131 1 9.19 ? ? ? ? ? ? 200 REA A C10 1 + HETATM 1109 C C11 . REA B 2 . . . 22.875 24.924 22.234 1 10.35 ? ? ? ? ? ? 200 REA A C11 1 + HETATM 1110 C C12 . REA B 2 . . . 22.237 24.026 22.99 1 10.53 ? ? ? ? ? ? 200 REA A C12 1 + HETATM 1111 C C13 . REA B 2 . . . 22.856 23.377 24.125 1 10.91 ? ? ? ? ? ? 200 REA A C13 1 + HETATM 1112 C C14 . REA B 2 . . . 22.135 22.473 24.834 1 11.88 ? ? ? ? ? ? 200 REA A C14 1 + HETATM 1113 C C15 . REA B 2 . . . 22.563 21.71 26.016 1 14.86 ? ? ? ? ? ? 200 REA A C15 1 + HETATM 1114 C C16 . REA B 2 . . . 22.238 30.737 17.948 1 15.47 ? ? ? ? ? ? 200 REA A C16 1 + HETATM 1115 C C17 . REA B 2 . . . 23.292 29.62 15.948 1 13.42 ? ? ? ? ? ? 200 REA A C17 1 + HETATM 1116 C C18 . REA B 2 . . . 19.791 26.449 16.947 1 12.61 ? ? ? ? ? ? 200 REA A C18 1 + HETATM 1117 C C19 . REA B 2 . . . 24.181 26.841 20.385 1 10.08 ? ? ? ? ? ? 200 REA A C19 1 + HETATM 1118 C C20 . REA B 2 . . . 24.303 23.747 24.489 1 10.1 ? ? ? ? ? ? 200 REA A C20 1 + HETATM 1119 O O1 . REA B 2 . . . 23.64 21.075 25.978 1 13.29 ? ? ? ? ? ? 200 REA A O1 1 + HETATM 1120 O O2 . REA B 2 . . . 21.84 21.712 27.037 1 10.99 ? ? ? ? ? ? 200 REA A O2 1 + HETATM 1121 O O . HOH C 3 . . . 21.817 19.604 31.169 1 17.43 ? ? ? ? ? ? 300 HOH A O 1 + HETATM 1122 O O . HOH C 3 . . . 7.617 26.892 37.107 1 12.66 ? ? ? ? ? ? 301 HOH A O 1 + HETATM 1123 O O . HOH C 3 . . . 22.885 27.835 25.056 1 18.86 ? ? ? ? ? ? 302 HOH A O 1 + HETATM 1124 O O . HOH C 3 . . . 30.685 27.402 22.818 1 14.12 ? ? ? ? ? ? 303 HOH A O 1 + HETATM 1125 O O . HOH C 3 . . . 29.93 20.839 40.398 1 16.48 ? ? ? ? ? ? 304 HOH A O 1 + HETATM 1126 O O . HOH C 3 . . . 31.492 21.096 28.452 1 16.65 ? ? ? ? ? ? 305 HOH A O 1 + HETATM 1127 O O . HOH C 3 . . . 19.459 26.601 30.32 1 9.81 ? ? ? ? ? ? 306 HOH A O 1 + HETATM 1128 O O . HOH C 3 . . . 19.116 26.759 22.93 1 22.33 ? ? ? ? ? ? 307 HOH A O 1 + HETATM 1129 O O . HOH C 3 . . . 16.356 22.299 28.453 1 35.46 ? ? ? ? ? ? 308 HOH A O 1 + HETATM 1130 O O . HOH C 3 . . . 21.823 21.939 29.734 1 13.95 ? ? ? ? ? ? 309 HOH A O 1 + HETATM 1131 O O . HOH C 3 . . . 13.206 22.267 22.102 1 20.07 ? ? ? ? ? ? 310 HOH A O 1 + HETATM 1132 O O . HOH C 3 . . . 30.3 22.803 12.74 1 24.7 ? ? ? ? ? ? 311 HOH A O 1 + HETATM 1133 O O . HOH C 3 . . . 7.344 23.059 35.6 1 8.82 ? ? ? ? ? ? 312 HOH A O 1 + HETATM 1134 O O . HOH C 3 . . . 6.876 22.668 20.375 1 29.74 ? ? ? ? ? ? 313 HOH A O 1 + HETATM 1135 O O . HOH C 3 . . . 17.917 24.8 29.159 1 23.69 ? ? ? ? ? ? 314 HOH A O 1 + HETATM 1136 O O . HOH C 3 . . . 37.101 16.714 38.714 1 19.84 ? ? ? ? ? ? 315 HOH A O 1 + HETATM 1137 O O . HOH C 3 . . . 28.721 7.425 30.043 1 14.94 ? ? ? ? ? ? 316 HOH A O 1 + HETATM 1138 O O . HOH C 3 . . . 13.212 14.45 25.193 1 18.03 ? ? ? ? ? ? 317 HOH A O 1 + HETATM 1139 O O . HOH C 3 . . . 6.094 9.777 39.151 1 13.98 ? ? ? ? ? ? 318 HOH A O 1 + HETATM 1140 O O . HOH C 3 . . . 19.296 10.379 13.144 1 27.2 ? ? ? ? ? ? 319 HOH A O 1 + HETATM 1141 O O . HOH C 3 . . . 25.337 10.931 16.577 1 18.41 ? ? ? ? ? ? 320 HOH A O 1 + HETATM 1142 O O . HOH C 3 . . . 25.244 34.269 18.193 1 9.65 ? ? ? ? ? ? 321 HOH A O 1 + HETATM 1143 O O . HOH C 3 . . . 23.567 10.727 14.429 1 11.13 ? ? ? ? ? ? 322 HOH A O 1 + HETATM 1144 O O . HOH C 3 . . . 17.151 12.178 30.238 1 11.53 ? ? ? ? ? ? 323 HOH A O 1 + HETATM 1145 O O . HOH C 3 . . . 27.768 11.967 42.077 1 23.33 ? ? ? ? ? ? 324 HOH A O 1 + HETATM 1146 O O . HOH C 3 . . . 30.27 12.554 21.386 1 25.05 ? ? ? ? ? ? 325 HOH A O 1 + HETATM 1147 O O . HOH C 3 . . . 25.662 15.488 18.515 1 10.8 ? ? ? ? ? ? 326 HOH A O 1 + HETATM 1148 O O . HOH C 3 . . . 4.514 21.426 18.685 1 45.94 ? ? ? ? ? ? 327 HOH A O 1 + HETATM 1149 O O . HOH C 3 . . . 8.081 23.201 17.69 1 30.16 ? ? ? ? ? ? 328 HOH A O 1 + HETATM 1150 O O . HOH C 3 . . . 13.242 29.389 14.924 1 39.93 ? ? ? ? ? ? 329 HOH A O 1 + HETATM 1151 O O . HOH C 3 . . . 10.514 18.772 10.176 1 33.65 ? ? ? ? ? ? 330 HOH A O 1 + HETATM 1152 O O . HOH C 3 . . . 10.555 13.666 26.313 1 32.55 ? ? ? ? ? ? 331 HOH A O 1 + HETATM 1153 O O . HOH C 3 . . . 5.189 16.418 31.375 1 35.78 ? ? ? ? ? ? 332 HOH A O 1 + HETATM 1154 O O . HOH C 3 . . . 0.738 25.633 36.349 1 29 ? ? ? ? ? ? 333 HOH A O 1 + HETATM 1155 O O . HOH C 3 . . . 2.976 28.966 37.321 1 40.14 ? ? ? ? ? ? 334 HOH A O 1 + HETATM 1156 O O . HOH C 3 . . . 6.424 28.75 38.849 1 32.17 ? ? ? ? ? ? 335 HOH A O 1 + HETATM 1157 O O . HOH C 3 . . . 12.503 30.488 31.704 1 41.11 ? ? ? ? ? ? 336 HOH A O 1 + HETATM 1158 O O . HOH C 3 . . . 14.979 30.157 27.559 1 23.78 ? ? ? ? ? ? 337 HOH A O 1 + HETATM 1159 O O . HOH C 3 . . . 17.312 32.981 28.812 1 20.84 ? ? ? ? ? ? 338 HOH A O 1 + HETATM 1160 O O . HOH C 3 . . . 29.473 25.946 34.693 1 29.05 ? ? ? ? ? ? 339 HOH A O 1 + HETATM 1161 O O . HOH C 3 . . . 30.328 23.817 33.494 1 24.17 ? ? ? ? ? ? 340 HOH A O 1 + HETATM 1162 O O . HOH C 3 . . . 31.158 28.144 26.433 1 42.66 ? ? ? ? ? ? 341 HOH A O 1 + HETATM 1163 O O . HOH C 3 . . . 30.276 28.397 16.4 1 21.9 ? ? ? ? ? ? 342 HOH A O 1 + HETATM 1164 O O . HOH C 3 . . . 19.533 23.6 26.857 1 21.12 ? ? ? ? ? ? 343 HOH A O 1 + HETATM 1165 O O . HOH C 3 . . . 17.892 24.675 24.549 1 48.11 ? ? ? ? ? ? 344 HOH A O 1 + HETATM 1166 O O . HOH C 3 . . . 14.211 24.152 25.435 1 21.09 ? ? ? ? ? ? 345 HOH A O 1 + HETATM 1167 O O . HOH C 3 . . . 15.223 27.626 27.056 1 27.16 ? ? ? ? ? ? 346 HOH A O 1 + HETATM 1168 O O . HOH C 3 . . . 3.502 22.911 43.083 1 30.15 ? ? ? ? ? ? 347 HOH A O 1 + HETATM 1169 O O . HOH C 3 . . . 20.61 7.668 40.212 1 49.06 ? ? ? ? ? ? 348 HOH A O 1 + HETATM 1170 O O . HOH C 3 . . . 24.813 2.899 36.403 1 48.98 ? ? ? ? ? ? 349 HOH A O 1 + HETATM 1171 O O . HOH C 3 . . . 29.9 5.163 26.918 1 23.6 ? ? ? ? ? ? 350 HOH A O 1 + HETATM 1172 O O . HOH C 3 . . . 14.333 5.466 42.757 1 22.9 ? ? ? ? ? ? 351 HOH A O 1 + HETATM 1173 O O . HOH C 3 . . . 8.914 5.771 35.515 1 35.92 ? ? ? ? ? ? 352 HOH A O 1 + HETATM 1174 O O . HOH C 3 . . . 14.519 28.906 40.193 1 28.73 ? ? ? ? ? ? 353 HOH A O 1 + HETATM 1175 O O . HOH C 3 . . . 17.573 20.203 47.08 1 37.63 ? ? ? ? ? ? 354 HOH A O 1 + HETATM 1176 O O . HOH C 3 . . . 13.324 32.251 34.152 1 47.79 ? ? ? ? ? ? 355 HOH A O 1 + HETATM 1177 O O . HOH C 3 . . . 12.491 24.84 7.594 1 39.45 ? ? ? ? ? ? 356 HOH A O 1 + HETATM 1178 O O . HOH C 3 . . . 25.066 15.777 15.214 1 27.39 ? ? ? ? ? ? 357 HOH A O 1 + HETATM 1179 O O . HOH C 3 . . . 27.138 17.638 17.834 1 45.12 ? ? ? ? ? ? 358 HOH A O 1 + HETATM 1180 O O . HOH C 3 . . . 27.611 19.792 19.503 1 24.45 ? ? ? ? ? ? 359 HOH A O 1 + HETATM 1181 O O . HOH C 3 . . . 11.358 8.88 19.119 1 24.31 ? ? ? ? ? ? 360 HOH A O 1 + HETATM 1182 O O . HOH C 3 . . . 16.252 27.169 24.557 1 25.4 ? ? ? ? ? ? 361 HOH A O 1 + HETATM 1183 O O . HOH C 3 . . . 22.049 27.87 4.565 1 25.37 ? ? ? ? ? ? 362 HOH A O 1 + HETATM 1184 O O . HOH C 3 . . . 11.533 6.689 34.501 1 29.92 ? ? ? ? ? ? 363 HOH A O 1 + HETATM 1185 O O . HOH C 3 . . . 13.269 4.551 36.338 1 45.75 ? ? ? ? ? ? 364 HOH A O 1 + HETATM 1186 O O . HOH C 3 . . . 23.149 9.493 41.173 1 30.1 ? ? ? ? ? ? 365 HOH A O 1 + HETATM 1187 O O . HOH C 3 . . . 21.09 12.171 43.973 1 27.97 ? ? ? ? ? ? 366 HOH A O 1 + HETATM 1188 O O . HOH C 3 . . . 11.884 13.399 42.56 1 23.28 ? ? ? ? ? ? 367 HOH A O 1 + HETATM 1189 O O . HOH C 3 . . . 29.542 17.52 20.025 1 38.32 ? ? ? ? ? ? 368 HOH A O 1 + HETATM 1190 O O . HOH C 3 . . . 31.058 17.427 22.538 1 37.85 ? ? ? ? ? ? 369 HOH A O 1 + HETATM 1191 O O . HOH C 3 . . . 31.928 9.444 23.294 1 46.07 ? ? ? ? ? ? 370 HOH A O 1 + HETATM 1192 O O . HOH C 3 . . . 25.699 10.933 9.557 1 44.12 ? ? ? ? ? ? 371 HOH A O 1 + HETATM 1193 O O . HOH C 3 . . . 26.533 13.428 16.334 1 45.21 ? ? ? ? ? ? 372 HOH A O 1 + HETATM 1194 O O . HOH C 3 . . . 27.078 16.85 13.245 1 39.52 ? ? ? ? ? ? 373 HOH A O 1 + HETATM 1195 O O . HOH C 3 . . . 20.596 32.07 6.807 1 36.38 ? ? ? ? ? ? 374 HOH A O 1 + HETATM 1196 O O . HOH C 3 . . . 17.126 28.421 9.515 1 23.81 ? ? ? ? ? ? 375 HOH A O 1 + HETATM 1197 O O . HOH C 3 . . . 16.626 32.383 11.231 1 20.11 ? ? ? ? ? ? 376 HOH A O 1 + HETATM 1198 O O . HOH C 3 . . . 6.046 30.51 19.639 1 29.02 ? ? ? ? ? ? 377 HOH A O 1 + HETATM 1199 O O . HOH C 3 . . . 9.543 16.072 11.145 1 50.91 ? ? ? ? ? ? 378 HOH A O 1 + HETATM 1200 O O . HOH C 3 . . . 8.174 14.289 20.24 1 54.21 ? ? ? ? ? ? 379 HOH A O 1 + HETATM 1201 O O . HOH C 3 . . . 11.561 10.834 22.873 1 43.23 ? ? ? ? ? ? 380 HOH A O 1 + HETATM 1202 O O . HOH C 3 . . . 5.486 15.385 24.922 1 50.19 ? ? ? ? ? ? 381 HOH A O 1 + HETATM 1203 O O . HOH C 3 . . . 6.038 21.424 43.276 1 46.64 ? ? ? ? ? ? 382 HOH A O 1 + HETATM 1204 O O . HOH C 3 . . . 34.144 19.165 27.284 1 41.41 ? ? ? ? ? ? 383 HOH A O 1 + HETATM 1205 O O . HOH C 3 . . . 16.916 27.142 42.621 1 29.32 ? ? ? ? ? ? 384 HOH A O 1 + HETATM 1206 O O . HOH C 3 . . . 25.509 24.918 41.52 1 32.12 ? ? ? ? ? ? 385 HOH A O 1 + HETATM 1207 O O . HOH C 3 . . . 31.446 7.504 31.389 1 28.93 ? ? ? ? ? ? 386 HOH A O 1 + HETATM 1208 O O . HOH C 3 . . . 18.212 20.893 5.892 1 29.9 ? ? ? ? ? ? 387 HOH A O 1 + HETATM 1209 O O . HOH C 3 . . . 15.148 27.608 7.685 1 30.91 ? ? ? ? ? ? 388 HOH A O 1 + HETATM 1210 O O . HOH C 3 . . . 2.656 23.148 20.117 1 35.98 ? ? ? ? ? ? 389 HOH A O 1 + HETATM 1211 O O . HOH C 3 . . . 3.1 22.69 28.64 1 31.31 ? ? ? ? ? ? 390 HOH A O 1 + HETATM 1212 O O . HOH C 3 . . . 13.699 19.72 21.819 1 26.56 ? ? ? ? ? ? 391 HOH A O 1 + HETATM 1213 O O . HOH C 3 . . . 26.833 28.283 32.272 1 31.48 ? ? ? ? ? ? 392 HOH A O 1 + HETATM 1214 O O . HOH C 3 . . . 20.458 26.214 25.811 1 24.39 ? ? ? ? ? ? 393 HOH A O 1 + HETATM 1215 O O . HOH C 3 . . . 32.304 27.731 18.152 1 41.66 ? ? ? ? ? ? 394 HOH A O 1 + HETATM 1216 O O . HOH C 3 . . . 24.283 13.868 42.687 1 35.59 ? ? ? ? ? ? 395 HOH A O 1 + HETATM 1217 O O . HOH C 3 . . . 11.833 12.657 45.16 1 38.3 ? ? ? ? ? ? 396 HOH A O 1 + HETATM 1218 O O . HOH C 3 . . . 1.988 27.992 43.589 1 33.97 ? ? ? ? ? ? 397 HOH A O 1 + HETATM 1219 O O . HOH C 3 . . . 32.913 22.982 40.176 1 39.26 ? ? ? ? ? ? 398 HOH A O 1 +# diff --git a/test/reconstruct/cif2fasta-1cbs_mutate.cif b/test/reconstruct/cif2fasta-1cbs_mutate.cif new file mode 100644 index 00000000..22c33a65 --- /dev/null +++ b/test/reconstruct/cif2fasta-1cbs_mutate.cif @@ -0,0 +1,1529 @@ + +data_1CBS + +_database.entry_id 1CBS +_database.code_NDB 1CBS +_database.code_PDB 1CBS +_database.date_original ? + +_struct_keywords.ndb_keywords ? +_struct_keywords.text +; +RETINOIC-ACID TRANSPORT +; + +_refine.ls_d_res_high 1.8 + +loop_ +_ndb_poly_seq_scheme.id +_ndb_poly_seq_scheme.mon_id + A PRO + A ASN + A PHE + A SER + A GLY + A ASN + A TRP + A LYS + A ILE + A ILE + A ARG + A SER + A GLU + A ASN + A PHE + A GLU + A GLU + A LEU + A LEU + A LYS + A VAL + A LEU + A GLY + A VAL + A ASN + A VAL + A MET + A LEU + A ARG + A LYS + A ILE + A ALA + A VAL + A ALA + A ALA + A ALA + A SER + A LYS + A PRO + A ALA + A VAL + A GLU + A ILE + A LYS + A GLN + A GLU + A GLY + A ASP + A THR + A PHE + A TYR + A ILE + A LYS + A THR + A SER + A THR + A THR + A VAL + A ARG + A THR + A THR + A GLU + A ILE + A ASN + A PHE + A LYS + A VAL + A GLY + A GLU + A GLU + A PHE + A GLU + A GLU + A GLN + A THR + A VAL + A ASP + A GLY + A ARG + A PRO + A CYS + A LYS + A SER + A LEU + A VAL + A LYS + A TRP + A GLU + A SER + A GLU + A ASN + A LYS + A MET + A VAL + A CYS + A GLU + A GLN + A LYS + A LEU + A LEU + A LYS + A GLY + A GLU + A GLY + A PRO + A LYS + A THR + A SER + A TRP + A THR + A ARG + A GLU + A LEU + A THR + A ASN + A ASP + A GLY + A GLU + A LEU + A ILE + A LEU + A THR + A MET + A THR + A ALA + A ASP + A ASP + A VAL + A VAL + A CYS + A THR + A ARG + A VAL + A TYR + A VAL + A ARG + A GLU +# + +loop_ +_chem_comp.id +_chem_comp.name +_chem_comp.ndb_synonyms +_chem_comp.ndb_component_no +_chem_comp.formula + ALA ALANINE ? ? "C3 H7 N O2" + ARG ARGININE ? ? "C6 H15 N4 O2 1" + ASN ASPARAGINE ? ? "C4 H8 N2 O3" + ASP "ASPARTIC ACID" ? ? "C4 H7 N O4" + CYS CYSTEINE ? ? "C3 H7 N O2 S" + GLN GLUTAMINE ? ? "C5 H10 N2 O3" + GLU "GLUTAMIC ACID" ? ? "C5 H9 N O4" + GLY GLYCINE ? ? "C2 H5 N O2" + HOH WATER ? ? "H2 O" + ILE ISOLEUCINE ? ? "C6 H13 N O2" + LEU LEUCINE ? ? "C6 H13 N O2" + LYS LYSINE ? ? "C6 H15 N2 O2 1" + MET METHIONINE ? ? "C5 H11 N O2 S" + PHE PHENYLALANINE ? ? "C9 H11 N O2" + PRO PROLINE ? ? "C5 H9 N O2" + REA "RETINOIC ACID" ? ? "C20 H28 O2" + SER SERINE ? ? "C3 H7 N O3" + THR THREONINE ? ? "C4 H9 N O3" + TRP TRYPTOPHAN ? ? "C11 H12 N2 O2" + TYR TYROSINE ? ? "C9 H11 N O3" + VAL VALINE ? ? "C5 H11 N O2" +# + +loop_ +_struct_sheet.sheet_id +_struct_sheet.number_strands + A 10 +# + +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.ndb_beg_label_ins_code_pdb +_struct_sheet_range.end_label_comp_id +_struct_sheet_range.end_label_asym_id +_struct_sheet_range.end_label_seq_id +_struct_sheet_range.ndb_end_label_ins_code_pdb + sheet_0 0 THR A 60 . LYS A 66 . + sheet_0 0 THR A 49 . SER A 55 . + sheet_0 0 ALA A 40 . GLU A 46 . + sheet_0 0 GLY A 5 . GLU A 13 . + sheet_0 0 VAL A 128 . ARG A 136 . + sheet_0 0 LEU A 119 . ALA A 125 . + sheet_0 0 THR A 107 . LEU A 113 . + sheet_0 0 LYS A 92 . LEU A 99 . + sheet_0 0 PRO A 80 . SER A 89 . + sheet_0 0 PHE A 71 . GLN A 74 . +# + +loop_ +_struct_sheet_order.sheet_id +_struct_sheet_order.range_id_1 +_struct_sheet_order.range_id_2 +_struct_sheet_order.sense + A 0 0 anti-parallel + A 0 0 anti-parallel + A 0 0 anti-parallel + A 0 0 anti-parallel + A 0 0 anti-parallel + A 0 0 anti-parallel + A 0 0 anti-parallel + A 0 0 anti-parallel + A 0 0 anti-parallel +# + +loop_ +_struct_sheet_hbond.sheet_id +_struct_sheet_hbond.range_id_1 +_struct_sheet_hbond.range_id_2 +_struct_sheet_hbond.range_1_beg_label_atom_id +_struct_sheet_hbond.ndb_range_1_beg_label_comp_id +_struct_sheet_hbond.ndb_range_1_beg_label_asym_id +_struct_sheet_hbond.range_1_beg_label_seq_id +_struct_sheet_hbond.ndb_range_1_beg_label_ins_code +_struct_sheet_hbond.range_1_end_label_atom_id +_struct_sheet_hbond.ndb_range_1_end_label_comp_id +_struct_sheet_hbond.ndb_range_1_end_label_asym_id +_struct_sheet_hbond.range_1_end_label_seq_id +_struct_sheet_hbond.ndb_range_1_end_label_ins_code + A 0 0 " " " " . . . " " " " . . . + A 0 0 " " " " . . . " " " " . . . + A 0 0 " " " " . . . " " " " . . . + A 0 0 " " " " . . . " " " " . . . + A 0 0 " " " " . . . " " " " . . . + A 0 0 " " " " . . . " " " " . . . + A 0 0 " " " " . . . " " " " . . . + A 0 0 " " " " . . . " " " " . . . + A 0 0 " " " " . . . " " " " . . . +# + +_cell.length_a 45.65 +_cell.length_b 47.56 +_cell.length_c 77.61 +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.z_pdb 4 + +_symmetry.space_group_name_H-M "P 21 21 21" + +_database_pdb_matrix.origx[1][1] 1 +_database_pdb_matrix.origx[1][2] 0 +_database_pdb_matrix.origx[1][3] 0 +_database_pdb_matrix.origx[2][1] 0 +_database_pdb_matrix.origx[2][2] 1 +_database_pdb_matrix.origx[2][3] 0 +_database_pdb_matrix.origx[3][1] 0 +_database_pdb_matrix.origx[3][2] 0 +_database_pdb_matrix.origx[3][3] 1 +_database_pdb_matrix.origx_vector[1] 0 +_database_pdb_matrix.origx_vector[2] 0 +_database_pdb_matrix.origx_vector[3] 0 + +_atom_sites.fract_transf_matrix[1][1] 0.021906 +_atom_sites.fract_transf_matrix[1][2] 0 +_atom_sites.fract_transf_matrix[1][3] 0 +_atom_sites.fract_transf_matrix[2][1] 0 +_atom_sites.fract_transf_matrix[2][2] 0.021026 +_atom_sites.fract_transf_matrix[2][3] 0 +_atom_sites.fract_transf_matrix[3][1] 0 +_atom_sites.fract_transf_matrix[3][2] 0 +_atom_sites.fract_transf_matrix[3][3] 0.012885 +_atom_sites.fract_transf_vector[1] 0 +_atom_sites.fract_transf_vector[2] 0 +_atom_sites.fract_transf_vector[3] 0 + +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.segment_id +_atom_site.cartn_x +_atom_site.cartn_y +_atom_site.cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.cartn_x_esd +_atom_site.cartn_y_esd +_atom_site.cartn_z_esd +_atom_site.occupancy_esd +_atom_site.B_iso_or_equiv_esd +_atom_site.pdbx_formal_charge +_atom_site.auth_seq_id +_atom_site.auth_comp_id +_atom_site.auth_asym_id +_atom_site.auth_atom_id +_atom_site.pdbx_PDB_model_num + ATOM 1 N N . PRO A 1 1 . . 16.979 13.301 44.555 1 30.05 ? ? ? ? ? ? 1 PRO A N 1 + ATOM 2 C CA . PRO A 1 1 . . 18.15 13.525 43.68 1 28.82 ? ? ? ? ? ? 1 PRO A CA 1 + ATOM 3 C C . PRO A 1 1 . . 18.656 14.966 43.784 1 26.59 ? ? ? ? ? ? 1 PRO A C 1 + ATOM 4 O O . PRO A 1 1 . . 17.89 15.889 44.078 1 26.84 ? ? ? ? ? ? 1 PRO A O 1 + ATOM 5 C CB . PRO A 1 1 . . 17.678 13.27 42.255 1 29.24 ? ? ? ? ? ? 1 PRO A CB 1 + ATOM 6 C CG . PRO A 1 1 . . 16.248 13.734 42.347 1 29.29 ? ? ? ? ? ? 1 PRO A CG 1 + ATOM 7 C CD . PRO A 1 1 . . 15.762 13.216 43.724 1 30.71 ? ? ? ? ? ? 1 PRO A CD 1 + ATOM 8 N N . ASN A 1 2 . . 19.957 15.139 43.558 1 24.04 ? ? ? ? ? ? 2 ASN A N 1 + ATOM 9 C CA . ASN A 1 2 . . 20.576 16.457 43.578 1 20.79 ? ? ? ? ? ? 2 ASN A CA 1 + ATOM 10 C C . ASN A 1 2 . . 21.301 16.714 42.262 1 16.75 ? ? ? ? ? ? 2 ASN A C 1 + ATOM 11 O O . ASN A 1 2 . . 22.402 16.215 42.028 1 15.23 ? ? ? ? ? ? 2 ASN A O 1 + ATOM 12 C CB . ASN A 1 2 . . 21.559 16.62 44.724 1 22.81 ? ? ? ? ? ? 2 ASN A CB 1 + ATOM 13 C CG . ASN A 1 2 . . 22.24 17.968 44.685 1 24.29 ? ? ? ? ? ? 2 ASN A CG 1 + ATOM 14 O OD1 . ASN A 1 2 . . 21.612 18.984 44.358 1 21.87 ? ? ? ? ? ? 2 ASN A OD1 1 + ATOM 15 N ND2 . ASN A 1 2 . . 23.537 17.983 44.966 1 27.94 ? ? ? ? ? ? 2 ASN A ND2 1 + ATOM 16 N N . PHE A 1 3 . . 20.637 17.477 41.402 1 14.69 ? ? ? ? ? ? 3 PHE A N 1 + ATOM 17 C CA . PHE A 1 3 . . 21.144 17.838 40.087 1 12.62 ? ? ? ? ? ? 3 PHE A CA 1 + ATOM 18 C C . PHE A 1 3 . . 22.152 18.987 40.14 1 12.43 ? ? ? ? ? ? 3 PHE A C 1 + ATOM 19 O O . PHE A 1 3 . . 22.796 19.289 39.136 1 12.12 ? ? ? ? ? ? 3 PHE A O 1 + ATOM 20 C CB . PHE A 1 3 . . 19.97 18.262 39.188 1 10.74 ? ? ? ? ? ? 3 PHE A CB 1 + ATOM 21 C CG . PHE A 1 3 . . 19.073 17.128 38.75 1 11.85 ? ? ? ? ? ? 3 PHE A CG 1 + ATOM 22 C CD1 . PHE A 1 3 . . 18.066 16.646 39.581 1 10.9 ? ? ? ? ? ? 3 PHE A CD1 1 + ATOM 23 C CD2 . PHE A 1 3 . . 19.189 16.588 37.475 1 13.26 ? ? ? ? ? ? 3 PHE A CD2 1 + ATOM 24 C CE1 . PHE A 1 3 . . 17.2 15.662 39.149 1 9.12 ? ? ? ? ? ? 3 PHE A CE1 1 + ATOM 25 C CE2 . PHE A 1 3 . . 18.312 15.594 37.041 1 11.76 ? ? ? ? ? ? 3 PHE A CE2 1 + ATOM 26 C CZ . PHE A 1 3 . . 17.324 15.137 37.878 1 10.3 ? ? ? ? ? ? 3 PHE A CZ 1 + ATOM 27 N N . SER A 1 4 . . 22.282 19.63 41.299 1 11.24 ? ? ? ? ? ? 4 SER A N 1 + ATOM 28 C CA . SER A 1 4 . . 23.17 20.78 41.464 1 11.3 ? ? ? ? ? ? 4 SER A CA 1 + ATOM 29 C C . SER A 1 4 . . 24.627 20.568 41.091 1 10.39 ? ? ? ? ? ? 4 SER A C 1 + ATOM 30 O O . SER A 1 4 . . 25.201 19.532 41.384 1 10.24 ? ? ? ? ? ? 4 SER A O 1 + ATOM 31 C CB . SER A 1 4 . . 23.112 21.301 42.906 1 13.53 ? ? ? ? ? ? 4 SER A CB 1 + ATOM 32 O OG . SER A 1 4 . . 21.821 21.787 43.24 1 16.76 ? ? ? ? ? ? 4 SER A OG 1 + ATOM 33 N N . GLY A 1 5 . . 25.224 21.572 40.46 1 9.87 ? ? ? ? ? ? 5 GLY A N 1 + ATOM 34 C CA . GLY A 1 5 . . 26.628 21.486 40.103 1 10.86 ? ? ? ? ? ? 5 GLY A CA 1 + ATOM 35 C C . GLY A 1 5 . . 26.985 22.158 38.794 1 11.21 ? ? ? ? ? ? 5 GLY A C 1 + ATOM 36 O O . GLY A 1 5 . . 26.123 22.761 38.142 1 9.91 ? ? ? ? ? ? 5 GLY A O 1 + ATOM 37 N N . ASN A 1 6 . . 28.277 22.142 38.475 1 10.41 ? ? ? ? ? ? 6 ASN A N 1 + ATOM 38 C CA . ASN A 1 6 . . 28.796 22.676 37.211 1 11.06 ? ? ? ? ? ? 6 ASN A CA 1 + ATOM 39 C C . ASN A 1 6 . . 29.117 21.435 36.378 1 10.33 ? ? ? ? ? ? 6 ASN A C 1 + ATOM 40 O O . ASN A 1 6 . . 29.947 20.603 36.754 1 11.28 ? ? ? ? ? ? 6 ASN A O 1 + ATOM 41 C CB . ASN A 1 6 . . 30.023 23.548 37.445 1 12.95 ? ? ? ? ? ? 6 ASN A CB 1 + ATOM 42 C CG . ASN A 1 6 . . 29.675 24.816 38.2 1 18.08 ? ? ? ? ? ? 6 ASN A CG 1 + ATOM 43 O OD1 . ASN A 1 6 . . 29.022 25.708 37.665 1 19.52 ? ? ? ? ? ? 6 ASN A OD1 1 + ATOM 44 N ND2 . ASN A 1 6 . . 30.047 24.872 39.467 1 21.23 ? ? ? ? ? ? 6 ASN A ND2 1 + ATOM 45 N N . TRP A 1 7 . . 28.399 21.289 35.272 1 8.66 ? ? ? ? ? ? 7 TRP A N 1 + ATOM 46 C CA . TRP A 1 7 . . 28.518 20.119 34.424 1 8.74 ? ? ? ? ? ? 7 TRP A CA 1 + ATOM 47 C C . TRP A 1 7 . . 29.246 20.352 33.092 1 9.63 ? ? ? ? ? ? 7 TRP A C 1 + ATOM 48 O O . TRP A 1 7 . . 29.064 21.389 32.44 1 9.45 ? ? ? ? ? ? 7 TRP A O 1 + ATOM 49 C CB . TRP A 1 7 . . 27.115 19.563 34.152 1 8 ? ? ? ? ? ? 7 TRP A CB 1 + ATOM 50 C CG . TRP A 1 7 . . 26.325 19.198 35.391 1 8.01 ? ? ? ? ? ? 7 TRP A CG 1 + ATOM 51 C CD1 . TRP A 1 7 . . 25.556 20.031 36.159 1 8.29 ? ? ? ? ? ? 7 TRP A CD1 1 + ATOM 52 C CD2 . TRP A 1 7 . . 26.174 17.885 35.947 1 7.6 ? ? ? ? ? ? 7 TRP A CD2 1 + ATOM 53 N NE1 . TRP A 1 7 . . 24.922 19.308 37.156 1 9.2 ? ? ? ? ? ? 7 TRP A NE1 1 + ATOM 54 C CE2 . TRP A 1 7 . . 25.286 17.987 37.046 1 8.73 ? ? ? ? ? ? 7 TRP A CE2 1 + ATOM 55 C CE3 . TRP A 1 7 . . 26.694 16.625 35.618 1 6.99 ? ? ? ? ? ? 7 TRP A CE3 1 + ATOM 56 C CZ2 . TRP A 1 7 . . 24.909 16.876 37.815 1 7.67 ? ? ? ? ? ? 7 TRP A CZ2 1 + ATOM 57 C CZ3 . TRP A 1 7 . . 26.32 15.527 36.38 1 7.58 ? ? ? ? ? ? 7 TRP A CZ3 1 + ATOM 58 C CH2 . TRP A 1 7 . . 25.433 15.663 37.468 1 5.92 ? ? ? ? ? ? 7 TRP A CH2 1 + ATOM 59 N N . LYS A 1 8 . . 30.052 19.368 32.702 1 9.39 ? ? ? ? ? ? 8 LYS A N 1 + ATOM 60 C CA . LYS A 1 8 . . 30.802 19.424 31.45 1 11.56 ? ? ? ? ? ? 8 LYS A CA 1 + ATOM 61 C C . LYS A 1 8 . . 30.342 18.243 30.611 1 10.56 ? ? ? ? ? ? 8 LYS A C 1 + ATOM 62 O O . LYS A 1 8 . . 30.091 17.158 31.138 1 10.14 ? ? ? ? ? ? 8 LYS A O 1 + ATOM 63 C CB . LYS A 1 8 . . 32.308 19.36 31.71 1 15.2 ? ? ? ? ? ? 8 LYS A CB 1 + ATOM 64 C CG . LYS A 1 8 . . 32.785 18.08 32.313 1 18.52 ? ? ? ? ? ? 8 LYS A CG 1 + ATOM 65 C CD . LYS A 1 8 . . 34.263 18.182 32.618 1 26.26 ? ? ? ? ? ? 8 LYS A CD 1 + ATOM 66 C CE . LYS A 1 8 . . 35.091 18.499 31.378 1 29.22 ? ? ? ? ? ? 8 LYS A CE 1 + ATOM 67 N NZ . LYS A 1 8 . . 35.067 17.393 30.369 1 32.48 ? ? ? ? ? ? 8 LYS A NZ 1 + ATOM 68 N N . ILE A 1 9 . . 30.222 18.447 29.308 1 8.21 ? ? ? ? ? ? 9 ILE A N 1 + ATOM 69 C CA . ILE A 1 9 . . 29.739 17.384 28.441 1 8.08 ? ? ? ? ? ? 9 ILE A CA 1 + ATOM 70 C C . ILE A 1 9 . . 30.798 16.325 28.117 1 7.86 ? ? ? ? ? ? 9 ILE A C 1 + ATOM 71 O O . ILE A 1 9 . . 31.99 16.635 28.028 1 8.38 ? ? ? ? ? ? 9 ILE A O 1 + ATOM 72 C CB . ILE A 1 9 . . 29.148 17.997 27.144 1 10.7 ? ? ? ? ? ? 9 ILE A CB 1 + ATOM 73 C CG1 . ILE A 1 9 . . 28.285 16.981 26.401 1 10.95 ? ? ? ? ? ? 9 ILE A CG1 1 + ATOM 74 C CG2 . ILE A 1 9 . . 30.261 18.5 26.243 1 10.7 ? ? ? ? ? ? 9 ILE A CG2 1 + ATOM 75 C CD1 . ILE A 1 9 . . 27.586 17.597 25.207 1 13.23 ? ? ? ? ? ? 9 ILE A CD1 1 + ATOM 76 N N . ILE A 1 10 . . 30.373 15.067 27.995 1 7.08 ? ? ? ? ? ? 10 ILE A N 1 + ATOM 77 C CA . ILE A 1 10 . . 31.288 13.988 27.656 1 7.45 ? ? ? ? ? ? 10 ILE A CA 1 + ATOM 78 C C . ILE A 1 10 . . 30.812 13.201 26.441 1 8.49 ? ? ? ? ? ? 10 ILE A C 1 + ATOM 79 O O . ILE A 1 10 . . 31.561 12.397 25.892 1 9.49 ? ? ? ? ? ? 10 ILE A O 1 + ATOM 80 C CB . ILE A 1 10 . . 31.586 13.023 28.847 1 10.28 ? ? ? ? ? ? 10 ILE A CB 1 + ATOM 81 C CG1 . ILE A 1 10 . . 30.304 12.393 29.382 1 10.51 ? ? ? ? ? ? 10 ILE A CG1 1 + ATOM 82 C CG2 . ILE A 1 10 . . 32.349 13.756 29.963 1 10.1 ? ? ? ? ? ? 10 ILE A CG2 1 + ATOM 83 C CD1 . ILE A 1 10 . . 30.578 11.242 30.325 1 12.18 ? ? ? ? ? ? 10 ILE A CD1 1 + ATOM 84 N N . ARG A 1 11 . . 29.566 13.419 26.03 1 7.59 ? ? ? ? ? ? 11 ARG A N 1 + ATOM 85 C CA . ARG A 1 11 . . 29.015 12.742 24.851 1 8.7 ? ? ? ? ? ? 11 ARG A CA 1 + ATOM 86 C C . ARG A 1 11 . . 27.821 13.5 24.29 1 9.41 ? ? ? ? ? ? 11 ARG A C 1 + ATOM 87 O O . ARG A 1 11 . . 26.99 14.004 25.043 1 9.84 ? ? ? ? ? ? 11 ARG A O 1 + ATOM 88 C CB . ARG A 1 11 . . 28.563 11.316 25.184 1 8.07 ? ? ? ? ? ? 11 ARG A CB 1 + ATOM 89 C CG . ARG A 1 11 . . 27.912 10.616 23.998 1 12.26 ? ? ? ? ? ? 11 ARG A CG 1 + ATOM 90 C CD . ARG A 1 11 . . 27.234 9.34 24.394 1 13.46 ? ? ? ? ? ? 11 ARG A CD 1 + ATOM 91 N NE . ARG A 1 11 . . 28.157 8.304 24.847 1 15.44 ? ? ? ? ? ? 11 ARG A NE 1 + ATOM 92 C CZ . ARG A 1 11 . . 28.815 7.47 24.037 1 19.59 ? ? ? ? ? ? 11 ARG A CZ 1 + ATOM 93 N NH1 . ARG A 1 11 . . 28.677 7.559 22.714 1 19.4 ? ? ? ? ? ? 11 ARG A NH1 1 + ATOM 94 N NH2 . ARG A 1 11 . . 29.521 6.467 24.547 1 17.5 ? ? ? ? ? ? 11 ARG A NH2 1 + ATOM 95 N N . SER A 1 12 . . 27.748 13.594 22.965 1 8.84 ? ? ? ? ? ? 12 SER A N 1 + ATOM 96 C CA . SER A 1 12 . . 26.621 14.245 22.31 1 8.61 ? ? ? ? ? ? 12 SER A CA 1 + ATOM 97 C C . SER A 1 12 . . 26.278 13.431 21.063 1 9.48 ? ? ? ? ? ? 12 SER A C 1 + ATOM 98 O O . SER A 1 12 . . 27.159 13.147 20.25 1 9.84 ? ? ? ? ? ? 12 SER A O 1 + ATOM 99 C CB . SER A 1 12 . . 26.966 15.676 21.925 1 9.02 ? ? ? ? ? ? 12 SER A CB 1 + ATOM 100 O OG . SER A 1 12 . . 25.863 16.285 21.273 1 11.97 ? ? ? ? ? ? 12 SER A OG 1 + ATOM 101 N N . GLU A 1 13 . . 25.016 13.038 20.924 1 7.59 ? ? ? ? ? ? 13 GLU A N 1 + ATOM 102 C CA . GLU A 1 13 . . 24.586 12.258 19.768 1 9.67 ? ? ? ? ? ? 13 GLU A CA 1 + ATOM 103 C C . GLU A 1 13 . . 23.368 12.887 19.118 1 9.06 ? ? ? ? ? ? 13 GLU A C 1 + ATOM 104 O O . GLU A 1 13 . . 22.457 13.343 19.815 1 7.34 ? ? ? ? ? ? 13 GLU A O 1 + ATOM 105 C CB . GLU A 1 13 . . 24.185 10.833 20.184 1 9.72 ? ? ? ? ? ? 13 GLU A CB 1 + ATOM 106 C CG . GLU A 1 13 . . 25.257 10.018 20.895 1 15.17 ? ? ? ? ? ? 13 GLU A CG 1 + ATOM 107 C CD . GLU A 1 13 . . 26.262 9.34 19.954 1 18.75 ? ? ? ? ? ? 13 GLU A CD 1 + ATOM 108 O OE1 . GLU A 1 13 . . 26.031 9.31 18.726 1 18.53 ? ? ? ? ? ? 13 GLU A OE1 1 + ATOM 109 O OE2 . GLU A 1 13 . . 27.286 8.822 20.457 1 19.23 ? ? ? ? ? ? 13 GLU A OE2 1 + ATOM 110 N N . ASN A 1 14 . . 23.363 12.919 17.786 1 8.79 ? ? ? ? ? ? 14 ASN A N 1 + ATOM 111 C CA . ASN A 1 14 . . 22.202 13.408 17.025 1 8.29 ? ? ? ? ? ? 14 ASN A CA 1 + ATOM 112 C C . ASN A 1 14 . . 21.813 14.896 17.153 1 7.35 ? ? ? ? ? ? 14 ASN A C 1 + ATOM 113 O O . ASN A 1 14 . . 20.681 15.245 16.86 1 7 ? ? ? ? ? ? 14 ASN A O 1 + ATOM 114 C CB . ASN A 1 14 . . 20.989 12.522 17.383 1 7.23 ? ? ? ? ? ? 14 ASN A CB 1 + ATOM 115 C CG . ASN A 1 14 . . 20.358 11.833 16.172 1 9.38 ? ? ? ? ? ? 14 ASN A CG 1 + ATOM 116 O OD1 . ASN A 1 14 . . 20.996 11.67 15.128 1 10.37 ? ? ? ? ? ? 14 ASN A OD1 1 + ATOM 117 N ND2 . ASN A 1 14 . . 19.106 11.436 16.31 1 6.35 ? ? ? ? ? ? 14 ASN A ND2 1 + ATOM 118 N N . PHE A 1 15 . . 22.734 15.777 17.536 1 7.26 ? ? ? ? ? ? 15 ALA A N 1 + ATOM 119 C CA . PHE A 1 15 . . 22.385 17.198 17.681 1 9.06 ? ? ? ? ? ? 15 ALA A CA 1 + ATOM 120 C C . PHE A 1 15 . . 22.041 17.878 16.358 1 9.15 ? ? ? ? ? ? 15 ALA A C 1 + ATOM 121 O O . PHE A 1 15 . . 21.041 18.578 16.265 1 8.64 ? ? ? ? ? ? 15 ALA A O 1 + ATOM 122 C CB . PHE A 1 15 . . 23.524205 17.940832 18.36249 1 30 ? ? ? ? ? ? 15 ALA A CB 1 + ATOM 123 N N . GLU A 1 16 . . 22.878 17.699 15.342 1 11.17 ? ? ? ? ? ? 16 GLU A N 1 + ATOM 124 C CA . GLU A 1 16 . . 22.583 18.313 14.053 1 12.58 ? ? ? ? ? ? 16 GLU A CA 1 + ATOM 125 C C . GLU A 1 16 . . 21.271 17.797 13.468 1 11.71 ? ? ? ? ? ? 16 GLU A C 1 + ATOM 126 O O . GLU A 1 16 . . 20.503 18.567 12.888 1 12.66 ? ? ? ? ? ? 16 GLU A O 1 + ATOM 127 C CB . GLU A 1 16 . . 23.711 18.081 13.06 1 15.91 ? ? ? ? ? ? 16 GLU A CB 1 + ATOM 128 C CG . GLU A 1 16 . . 23.274 18.337 11.626 1 21.31 ? ? ? ? ? ? 16 GLU A CG 1 + ATOM 129 C CD . GLU A 1 16 . . 24.376 18.878 10.757 1 25.39 ? ? ? ? ? ? 16 GLU A CD 1 + ATOM 130 O OE1 . GLU A 1 16 . . 25.526 18.984 11.24 1 27.92 ? ? ? ? ? ? 16 GLU A OE1 1 + ATOM 131 O OE2 . GLU A 1 16 . . 24.084 19.213 9.588 1 28.6 ? ? ? ? ? ? 16 GLU A OE2 1 + ATOM 132 N N . GLU A 1 17 . . 21.018 16.497 13.619 1 11.67 ? ? ? ? ? ? 17 GLU A N 1 + ATOM 133 C CA . GLU A 1 17 . . 19.785 15.878 13.116 1 13.65 ? ? ? ? ? ? 17 GLU A CA 1 + ATOM 134 C C . GLU A 1 17 . . 18.529 16.49 13.767 1 13.48 ? ? ? ? ? ? 17 GLU A C 1 + ATOM 135 O O . GLU A 1 17 . . 17.49 16.662 13.115 1 11.68 ? ? ? ? ? ? 17 GLU A O 1 + ATOM 136 C CB . GLU A 1 17 . . 19.811 14.361 13.325 1 17.06 ? ? ? ? ? ? 17 GLU A CB 1 + ATOM 137 C CG . GLU A 1 17 . . 20.806 13.602 12.43 1 23.45 ? ? ? ? ? ? 17 GLU A CG 1 + ATOM 138 C CD . GLU A 1 17 . . 22.279 13.624 12.909 1 27.8 ? ? ? ? ? ? 17 GLU A CD 1 + ATOM 139 O OE1 . GLU A 1 17 . . 22.637 14.338 13.881 1 26.52 ? ? ? ? ? ? 17 GLU A OE1 1 + ATOM 140 O OE2 . GLU A 1 17 . . 23.097 12.897 12.291 1 31.8 ? ? ? ? ? ? 17 GLU A OE2 1 + ATOM 141 N N . LEU A 1 18 . . 18.64 16.834 15.048 1 10.82 ? ? ? ? ? ? 18 LEU A N 1 + ATOM 142 C CA . LEU A 1 18 . . 17.547 17.468 15.777 1 9.45 ? ? ? ? ? ? 18 LEU A CA 1 + ATOM 143 C C . LEU A 1 18 . . 17.302 18.849 15.155 1 9.27 ? ? ? ? ? ? 18 LEU A C 1 + ATOM 144 O O . LEU A 1 18 . . 16.153 19.246 14.927 1 9.04 ? ? ? ? ? ? 18 LEU A O 1 + ATOM 145 C CB . LEU A 1 18 . . 17.931 17.644 17.253 1 9.77 ? ? ? ? ? ? 18 LEU A CB 1 + ATOM 146 C CG . LEU A 1 18 . . 16.921 18.358 18.163 1 11.36 ? ? ? ? ? ? 18 LEU A CG 1 + ATOM 147 C CD1 . LEU A 1 18 . . 15.817 17.402 18.554 1 13.85 ? ? ? ? ? ? 18 LEU A CD1 1 + ATOM 148 C CD2 . LEU A 1 18 . . 17.616 18.876 19.409 1 12.69 ? ? ? ? ? ? 18 LEU A CD2 1 + ATOM 149 N N . LEU A 1 19 . . 18.387 19.568 14.864 1 10.75 ? ? ? ? ? ? 19 LEU A N 1 + ATOM 150 C CA . LEU A 1 19 . . 18.275 20.906 14.276 1 11.15 ? ? ? ? ? ? 19 LEU A CA 1 + ATOM 151 C C . LEU A 1 19 . . 17.671 20.873 12.874 1 12.52 ? ? ? ? ? ? 19 LEU A C 1 + ATOM 152 O O . LEU A 1 19 . . 16.932 21.777 12.485 1 10.05 ? ? ? ? ? ? 19 LEU A O 1 + ATOM 153 C CB . LEU A 1 19 . . 19.631 21.616 14.263 1 12.01 ? ? ? ? ? ? 19 LEU A CB 1 + ATOM 154 C CG . LEU A 1 19 . . 20.282 21.963 15.614 1 10.42 ? ? ? ? ? ? 19 LEU A CG 1 + ATOM 155 C CD1 . LEU A 1 19 . . 21.56 22.763 15.369 1 13.01 ? ? ? ? ? ? 19 LEU A CD1 1 + ATOM 156 C CD2 . LEU A 1 19 . . 19.312 22.742 16.513 1 11.45 ? ? ? ? ? ? 19 LEU A CD2 1 + ATOM 157 N N . LYS A 1 20 . . 17.944 19.795 12.15 1 14.41 ? ? ? ? ? ? 20 LYS A N 1 + ATOM 158 C CA . LYS A 1 20 . . 17.427 19.628 10.8 1 16.54 ? ? ? ? ? ? 20 LYS A CA 1 + ATOM 159 C C . LYS A 1 20 . . 15.902 19.512 10.832 1 16.17 ? ? ? ? ? ? 20 LYS A C 1 + ATOM 160 O O . LYS A 1 20 . . 15.201 20.164 10.053 1 15.9 ? ? ? ? ? ? 20 LYS A O 1 + ATOM 161 C CB . LYS A 1 20 . . 18.048 18.39 10.157 1 20.07 ? ? ? ? ? ? 20 LYS A CB 1 + ATOM 162 C CG . LYS A 1 20 . . 18.592 18.643 8.765 1 26.61 ? ? ? ? ? ? 20 LYS A CG 1 + ATOM 163 C CD . LYS A 1 20 . . 18.96 17.349 8.027 1 30.95 ? ? ? ? ? ? 20 LYS A CD 1 + ATOM 164 C CE . LYS A 1 20 . . 20.226 16.69 8.579 1 35.68 ? ? ? ? ? ? 20 LYS A CE 1 + ATOM 165 N NZ . LYS A 1 20 . . 21.485 17.466 8.342 1 39.27 ? ? ? ? ? ? 20 LYS A NZ 1 + ATOM 166 N N . VAL A 1 21 . . 15.395 18.7 11.759 1 15.31 ? ? ? ? ? ? 21 VAL A N 1 + ATOM 167 C CA . VAL A 1 21 . . 13.958 18.508 11.927 1 14.41 ? ? ? ? ? ? 21 VAL A CA 1 + ATOM 168 C C . VAL A 1 21 . . 13.275 19.831 12.316 1 15.02 ? ? ? ? ? ? 21 VAL A C 1 + ATOM 169 O O . VAL A 1 21 . . 12.15 20.119 11.878 1 13.59 ? ? ? ? ? ? 21 VAL A O 1 + ATOM 170 C CB . VAL A 1 21 . . 13.674 17.422 12.998 1 14.93 ? ? ? ? ? ? 21 VAL A CB 1 + ATOM 171 C CG1 . VAL A 1 21 . . 12.194 17.383 13.364 1 17.29 ? ? ? ? ? ? 21 VAL A CG1 1 + ATOM 172 C CG2 . VAL A 1 21 . . 14.115 16.082 12.482 1 15.09 ? ? ? ? ? ? 21 VAL A CG2 1 + ATOM 173 N N . LEU A 1 22 . . 13.966 20.643 13.119 1 14.52 ? ? ? ? ? ? 22 LEU A N 1 + ATOM 174 C CA . LEU A 1 22 . . 13.432 21.938 13.569 1 14.42 ? ? ? ? ? ? 22 LEU A CA 1 + ATOM 175 C C . LEU A 1 22 . . 13.478 22.984 12.467 1 15.49 ? ? ? ? ? ? 22 LEU A C 1 + ATOM 176 O O . LEU A 1 22 . . 13.038 24.115 12.666 1 16.81 ? ? ? ? ? ? 22 LEU A O 1 + ATOM 177 C CB . LEU A 1 22 . . 14.18 22.44 14.818 1 13.61 ? ? ? ? ? ? 22 LEU A CB 1 + ATOM 178 C CG . LEU A 1 22 . . 13.986 21.565 16.069 1 13.97 ? ? ? ? ? ? 22 LEU A CG 1 + ATOM 179 C CD1 . LEU A 1 22 . . 14.852 22.047 17.225 1 13.25 ? ? ? ? ? ? 22 LEU A CD1 1 + ATOM 180 C CD2 . LEU A 1 22 . . 12.525 21.58 16.467 1 14.62 ? ? ? ? ? ? 22 LEU A CD2 1 + ATOM 181 N N . GLY A 1 23 . . 14.062 22.618 11.328 1 16.41 ? ? ? ? ? ? 23 GLY A N 1 + ATOM 182 C CA . GLY A 1 23 . . 14.123 23.516 10.183 1 17.05 ? ? ? ? ? ? 23 GLY A CA 1 + ATOM 183 C C . GLY A 1 23 . . 15.241 24.539 10.125 1 18 ? ? ? ? ? ? 23 GLY A C 1 + ATOM 184 O O . GLY A 1 23 . . 15.112 25.545 9.425 1 19.45 ? ? ? ? ? ? 23 GLY A O 1 + ATOM 185 N N . VAL A 1 24 . . 16.32 24.315 10.869 1 14.78 ? ? ? ? ? ? 24 VAL A N 1 + ATOM 186 C CA . VAL A 1 24 . . 17.44 25.241 10.86 1 13.71 ? ? ? ? ? ? 24 VAL A CA 1 + ATOM 187 C C . VAL A 1 24 . . 18.289 24.983 9.607 1 15.09 ? ? ? ? ? ? 24 VAL A C 1 + ATOM 188 O O . VAL A 1 24 . . 18.679 23.84 9.334 1 14.12 ? ? ? ? ? ? 24 VAL A O 1 + ATOM 189 C CB . VAL A 1 24 . . 18.297 25.081 12.139 1 12.19 ? ? ? ? ? ? 24 VAL A CB 1 + ATOM 190 C CG1 . VAL A 1 24 . . 19.465 26.054 12.109 1 8.69 ? ? ? ? ? ? 24 VAL A CG1 1 + ATOM 191 C CG2 . VAL A 1 24 . . 17.416 25.294 13.388 1 11.37 ? ? ? ? ? ? 24 VAL A CG2 1 + ATOM 192 N N . ASN A 1 25 . . 18.595 26.047 8.866 1 15.37 ? ? ? ? ? ? 25 ASN A N 1 + ATOM 193 C CA . ASN A 1 25 . . 19.36 25.914 7.635 1 17.74 ? ? ? ? ? ? 25 ASN A CA 1 + ATOM 194 C C . ASN A 1 25 . . 20.808 25.466 7.819 1 18.29 ? ? ? ? ? ? 25 ASN A C 1 + ATOM 195 O O . ASN A 1 25 . . 21.377 25.592 8.903 1 18.05 ? ? ? ? ? ? 25 ASN A O 1 + ATOM 196 C CB . ASN A 1 25 . . 19.23 27.172 6.742 1 19.41 ? ? ? ? ? ? 25 ASN A CB 1 + ATOM 197 C CG . ASN A 1 25 . . 20.09 28.351 7.2 1 22.35 ? ? ? ? ? ? 25 ASN A CG 1 + ATOM 198 O OD1 . ASN A 1 25 . . 21.207 28.189 7.698 1 22.64 ? ? ? ? ? ? 25 ASN A OD1 1 + ATOM 199 N ND2 . ASN A 1 25 . . 19.602 29.558 6.933 1 24.15 ? ? ? ? ? ? 25 ASN A ND2 1 + ATOM 200 N N . VAL A 1 26 . . 21.398 24.971 6.733 1 18.67 ? ? ? ? ? ? 26 VAL A N 1 + ATOM 201 C CA . VAL A 1 26 . . 22.755 24.444 6.742 1 19.24 ? ? ? ? ? ? 26 VAL A CA 1 + ATOM 202 C C . VAL A 1 26 . . 23.825 25.28 7.421 1 18.39 ? ? ? ? ? ? 26 VAL A C 1 + ATOM 203 O O . VAL A 1 26 . . 24.558 24.764 8.261 1 18.5 ? ? ? ? ? ? 26 VAL A O 1 + ATOM 204 C CB . VAL A 1 26 . . 23.223 24.088 5.32 1 20.77 ? ? ? ? ? ? 26 VAL A CB 1 + ATOM 205 C CG1 . VAL A 1 26 . . 24.624 23.523 5.378 1 22.39 ? ? ? ? ? ? 26 VAL A CG1 1 + ATOM 206 C CG2 . VAL A 1 26 . . 22.276 23.084 4.698 1 21.28 ? ? ? ? ? ? 26 VAL A CG2 1 + ATOM 207 N N . MET A 1 27 . . 23.932 26.556 7.052 1 19 ? ? ? ? ? ? 27 MET A N 1 + ATOM 208 C CA . MET A 1 27 . . 24.948 27.433 7.628 1 19.54 ? ? ? ? ? ? 27 MET A CA 1 + ATOM 209 C C . MET A 1 27 . . 24.734 27.741 9.099 1 19.04 ? ? ? ? ? ? 27 MET A C 1 + ATOM 210 O O . MET A 1 27 . . 25.702 27.82 9.849 1 18.28 ? ? ? ? ? ? 27 MET A O 1 + ATOM 211 C CB . MET A 1 27 . . 25.104 28.736 6.83 1 23.31 ? ? ? ? ? ? 27 MET A CB 1 + ATOM 212 C CG . MET A 1 27 . . 25.955 28.602 5.552 1 29.99 ? ? ? ? ? ? 27 MET A CG 1 + ATOM 213 S SD . MET A 1 27 . . 24.975 28.527 4.01 1 37.48 ? ? ? ? ? ? 27 MET A SD 1 + ATOM 214 C CE . MET A 1 27 . . 26.198 29.15 2.776 1 35.24 ? ? ? ? ? ? 27 MET A CE 1 + ATOM 215 N N . LEU A 1 28 . . 23.48 27.932 9.507 1 16.74 ? ? ? ? ? ? 28 LEU A N 1 + ATOM 216 C CA . LEU A 1 28 . . 23.19 28.209 10.912 1 16.39 ? ? ? ? ? ? 28 LEU A CA 1 + ATOM 217 C C . LEU A 1 28 . . 23.477 26.954 11.722 1 16.86 ? ? ? ? ? ? 28 LEU A C 1 + ATOM 218 O O . LEU A 1 28 . . 23.954 27.038 12.852 1 15.09 ? ? ? ? ? ? 28 LEU A O 1 + ATOM 219 C CB . LEU A 1 28 . . 21.739 28.679 11.111 1 15.94 ? ? ? ? ? ? 28 LEU A CB 1 + ATOM 220 C CG . LEU A 1 28 . . 21.49 30.154 10.741 1 16.72 ? ? ? ? ? ? 28 LEU A CG 1 + ATOM 221 C CD1 . LEU A 1 28 . . 20.008 30.496 10.78 1 14.38 ? ? ? ? ? ? 28 LEU A CD1 1 + ATOM 222 C CD2 . LEU A 1 28 . . 22.302 31.074 11.665 1 12.81 ? ? ? ? ? ? 28 LEU A CD2 1 + ATOM 223 N N . ARG A 1 29 . . 23.228 25.791 11.121 1 16.05 ? ? ? ? ? ? 29 ARG A N 1 + ATOM 224 C CA . ARG A 1 29 . . 23.498 24.524 11.798 1 18.43 ? ? ? ? ? ? 29 ARG A CA 1 + ATOM 225 C C . ARG A 1 29 . . 24.98 24.377 12.076 1 19.22 ? ? ? ? ? ? 29 ARG A C 1 + ATOM 226 O O . ARG A 1 29 . . 25.383 23.987 13.171 1 17.97 ? ? ? ? ? ? 29 ARG A O 1 + ATOM 227 C CB . ARG A 1 29 . . 23.03 23.334 10.969 1 18.63 ? ? ? ? ? ? 29 ARG A CB 1 + ATOM 228 C CG . ARG A 1 29 . . 21.596 22.983 11.189 1 21.26 ? ? ? ? ? ? 29 ARG A CG 1 + ATOM 229 C CD . ARG A 1 29 . . 21.339 21.572 10.739 1 24.71 ? ? ? ? ? ? 29 ARG A CD 1 + ATOM 230 N NE . ARG A 1 29 . . 20.571 21.564 9.513 1 29.88 ? ? ? ? ? ? 29 ARG A NE 1 + ATOM 231 C CZ . ARG A 1 29 . . 21.019 21.147 8.34 1 29.19 ? ? ? ? ? ? 29 ARG A CZ 1 + ATOM 232 N NH1 . ARG A 1 29 . . 22.248 20.682 8.205 1 30.52 ? ? ? ? ? ? 29 ARG A NH1 1 + ATOM 233 N NH2 . ARG A 1 29 . . 20.232 21.233 7.295 1 31.61 ? ? ? ? ? ? 29 ARG A NH2 1 + ATOM 234 N N . LYS A 1 30 . . 25.79 24.709 11.078 1 19.76 ? ? ? ? ? ? 30 LYS A N 1 + ATOM 235 C CA . LYS A 1 30 . . 27.235 24.619 11.198 1 21.96 ? ? ? ? ? ? 30 LYS A CA 1 + ATOM 236 C C . LYS A 1 30 . . 27.706 25.418 12.417 1 20.91 ? ? ? ? ? ? 30 LYS A C 1 + ATOM 237 O O . LYS A 1 30 . . 28.47 24.916 13.239 1 22.15 ? ? ? ? ? ? 30 LYS A O 1 + ATOM 238 C CB . LYS A 1 30 . . 27.894 25.143 9.915 1 25.07 ? ? ? ? ? ? 30 LYS A CB 1 + ATOM 239 C CG . LYS A 1 30 . . 29.404 25.031 9.905 1 30.48 ? ? ? ? ? ? 30 LYS A CG 1 + ATOM 240 C CD . LYS A 1 30 . . 30.013 25.631 8.639 1 35.43 ? ? ? ? ? ? 30 LYS A CD 1 + ATOM 241 C CE . LYS A 1 30 . . 31.533 25.759 8.778 1 37.96 ? ? ? ? ? ? 30 LYS A CE 1 + ATOM 242 N NZ . LYS A 1 30 . . 32.18 26.388 7.584 1 41.61 ? ? ? ? ? ? 30 LYS A NZ 1 + ATOM 243 N N . ILE A 1 31 . . 27.208 26.643 12.544 1 18.38 ? ? ? ? ? ? 31 ILE A N 1 + ATOM 244 C CA . ILE A 1 31 . . 27.557 27.527 13.652 1 16.41 ? ? ? ? ? ? 31 ILE A CA 1 + ATOM 245 C C . ILE A 1 31 . . 27.105 26.932 14.989 1 15.39 ? ? ? ? ? ? 31 ILE A C 1 + ATOM 246 O O . ILE A 1 31 . . 27.888 26.855 15.93 1 14.9 ? ? ? ? ? ? 31 ILE A O 1 + ATOM 247 C CB . ILE A 1 31 . . 26.881 28.92 13.471 1 16.63 ? ? ? ? ? ? 31 ILE A CB 1 + ATOM 248 C CG1 . ILE A 1 31 . . 27.419 29.606 12.208 1 18.74 ? ? ? ? ? ? 31 ILE A CG1 1 + ATOM 249 C CG2 . ILE A 1 31 . . 27.071 29.791 14.713 1 15.71 ? ? ? ? ? ? 31 ILE A CG2 1 + ATOM 250 C CD1 . ILE A 1 31 . . 26.735 30.946 11.858 1 17.27 ? ? ? ? ? ? 31 ILE A CD1 1 + ATOM 251 N N . ALA A 1 32 . . 25.853 26.487 15.048 1 13.39 ? ? ? ? ? ? 32 ALA A N 1 + ATOM 252 C CA . ALA A 1 32 . . 25.271 25.93 16.267 1 12.76 ? ? ? ? ? ? 32 ALA A CA 1 + ATOM 253 C C . ALA A 1 32 . . 25.994 24.685 16.775 1 12.11 ? ? ? ? ? ? 32 ALA A C 1 + ATOM 254 O O . ALA A 1 32 . . 26.325 24.598 17.946 1 10.54 ? ? ? ? ? ? 32 ALA A O 1 + ATOM 255 C CB . ALA A 1 32 . . 23.79 25.638 16.04 1 12.45 ? ? ? ? ? ? 32 ALA A CB 1 + ATOM 256 N N . VAL A 1 33 . . 26.252 23.731 15.886 1 11.95 ? ? ? ? ? ? 33 VAL A N 1 + ATOM 257 C CA . VAL A 1 33 . . 26.932 22.49 16.256 1 13.8 ? ? ? ? ? ? 33 VAL A CA 1 + ATOM 258 C C . VAL A 1 33 . . 28.328 22.701 16.855 1 14 ? ? ? ? ? ? 33 VAL A C 1 + ATOM 259 O O . VAL A 1 33 . . 28.693 22.048 17.832 1 14.07 ? ? ? ? ? ? 33 VAL A O 1 + ATOM 260 C CB . VAL A 1 33 . . 27.016 21.504 15.044 1 13.56 ? ? ? ? ? ? 33 VAL A CB 1 + ATOM 261 C CG1 . VAL A 1 33 . . 27.909 20.318 15.375 1 16.07 ? ? ? ? ? ? 33 VAL A CG1 1 + ATOM 262 C CG2 . VAL A 1 33 . . 25.621 21.006 14.684 1 14.96 ? ? ? ? ? ? 33 VAL A CG2 1 + ATOM 263 N N . ALA A 1 34 . . 29.101 23.62 16.281 1 14.73 ? ? ? ? ? ? 34 ALA A N 1 + ATOM 264 C CA . ALA A 1 34 . . 30.443 23.898 16.78 1 14.95 ? ? ? ? ? ? 34 ALA A CA 1 + ATOM 265 C C . ALA A 1 34 . . 30.381 24.505 18.178 1 15.59 ? ? ? ? ? ? 34 ALA A C 1 + ATOM 266 O O . ALA A 1 34 . . 31.12 24.085 19.065 1 16.65 ? ? ? ? ? ? 34 ALA A O 1 + ATOM 267 C CB . ALA A 1 34 . . 31.191 24.844 15.833 1 16.1 ? ? ? ? ? ? 34 ALA A CB 1 + ATOM 268 N N . ALA A 1 35 . . 29.495 25.48 18.375 1 13.2 ? ? ? ? ? ? 35 ALA A N 1 + ATOM 269 C CA . ALA A 1 35 . . 29.371 26.134 19.671 1 13.04 ? ? ? ? ? ? 35 ALA A CA 1 + ATOM 270 C C . ALA A 1 35 . . 28.807 25.2 20.749 1 12.91 ? ? ? ? ? ? 35 ALA A C 1 + ATOM 271 O O . ALA A 1 35 . . 29.245 25.239 21.895 1 12.32 ? ? ? ? ? ? 35 ALA A O 1 + ATOM 272 C CB . ALA A 1 35 . . 28.517 27.387 19.552 1 12.14 ? ? ? ? ? ? 35 ALA A CB 1 + ATOM 273 N N . ALA A 1 36 . . 27.878 24.332 20.362 1 11.4 ? ? ? ? ? ? 36 ALA A N 1 + ATOM 274 C CA . ALA A 1 36 . . 27.253 23.416 21.312 1 12.63 ? ? ? ? ? ? 36 ALA A CA 1 + ATOM 275 C C . ALA A 1 36 . . 28.128 22.256 21.77 1 13.4 ? ? ? ? ? ? 36 ALA A C 1 + ATOM 276 O O . ALA A 1 36 . . 27.743 21.512 22.668 1 13.47 ? ? ? ? ? ? 36 ALA A O 1 + ATOM 277 C CB . ALA A 1 36 . . 25.952 22.883 20.744 1 11.79 ? ? ? ? ? ? 36 ALA A CB 1 + ATOM 278 N N . SER A 1 37 . . 29.286 22.08 21.148 1 13.86 ? ? ? ? ? ? 37 SER A N 1 + ATOM 279 C CA . SER A 1 37 . . 30.169 20.983 21.52 1 15.95 ? ? ? ? ? ? 37 SER A CA 1 + ATOM 280 C C . SER A 1 37 . . 30.938 21.245 22.818 1 16.46 ? ? ? ? ? ? 37 SER A C 1 + ATOM 281 O O . SER A 1 37 . . 31.488 20.32 23.406 1 18.23 ? ? ? ? ? ? 37 SER A O 1 + ATOM 282 C CB . SER A 1 37 . . 31.145 20.689 20.388 1 16.93 ? ? ? ? ? ? 37 SER A CB 1 + ATOM 283 O OG . SER A 1 37 . . 32.1 21.729 20.293 1 21.65 ? ? ? ? ? ? 37 SER A OG 1 + ATOM 284 N N . LYS A 1 38 . . 30.957 22.496 23.272 1 16.91 ? ? ? ? ? ? 38 LYS A N 1 + ATOM 285 C CA . LYS A 1 38 . . 31.657 22.869 24.502 1 18.36 ? ? ? ? ? ? 38 LYS A CA 1 + ATOM 286 C C . LYS A 1 38 . . 30.817 23.809 25.382 1 15.9 ? ? ? ? ? ? 38 LYS A C 1 + ATOM 287 O O . LYS A 1 38 . . 31.175 24.975 25.591 1 16.72 ? ? ? ? ? ? 38 LYS A O 1 + ATOM 288 C CB . LYS A 1 38 . . 33.004 23.539 24.156 1 23.99 ? ? ? ? ? ? 38 LYS A CB 1 + ATOM 289 C CG . LYS A 1 38 . . 32.907 24.607 23.046 1 30.97 ? ? ? ? ? ? 38 LYS A CG 1 + ATOM 290 C CD . LYS A 1 38 . . 34.25 25.32 22.792 1 36.44 ? ? ? ? ? ? 38 LYS A CD 1 + ATOM 291 C CE . LYS A 1 38 . . 34.266 26.098 21.456 1 38.7 ? ? ? ? ? ? 38 LYS A CE 1 + ATOM 292 N NZ . LYS A 1 38 . . 33.193 27.131 21.321 1 39.37 ? ? ? ? ? ? 38 LYS A NZ 1 + ATOM 293 N N . PRO A 1 39 . . 29.669 23.321 25.906 1 13.53 ? ? ? ? ? ? 39 PRO A N 1 + ATOM 294 C CA . PRO A 1 39 . . 28.851 24.201 26.747 1 11.87 ? ? ? ? ? ? 39 PRO A CA 1 + ATOM 295 C C . PRO A 1 39 . . 29.292 24.248 28.211 1 12.05 ? ? ? ? ? ? 39 PRO A C 1 + ATOM 296 O O . PRO A 1 39 . . 30.027 23.38 28.676 1 12.12 ? ? ? ? ? ? 39 PRO A O 1 + ATOM 297 C CB . PRO A 1 39 . . 27.469 23.56 26.649 1 9.34 ? ? ? ? ? ? 39 PRO A CB 1 + ATOM 298 C CG . PRO A 1 39 . . 27.779 22.131 26.593 1 10.32 ? ? ? ? ? ? 39 PRO A CG 1 + ATOM 299 C CD . PRO A 1 39 . . 29.009 22.02 25.703 1 10.86 ? ? ? ? ? ? 39 PRO A CD 1 + ATOM 300 N N . ALA A 1 40 . . 28.921 25.316 28.898 1 11.52 ? ? ? ? ? ? 40 ALA A N 1 + ATOM 301 C CA . ALA A 1 40 . . 29.192 25.423 30.329 1 11.84 ? ? ? ? ? ? 40 ALA A CA 1 + ATOM 302 C C . ALA A 1 40 . . 27.773 25.329 30.894 1 10.23 ? ? ? ? ? ? 40 ALA A C 1 + ATOM 303 O O . ALA A 1 40 . . 26.894 26.08 30.478 1 10.42 ? ? ? ? ? ? 40 ALA A O 1 + ATOM 304 C CB . ALA A 1 40 . . 29.83 26.767 30.673 1 11.4 ? ? ? ? ? ? 40 ALA A CB 1 + ATOM 305 N N . VAL A 1 41 . . 27.518 24.345 31.75 1 10.73 ? ? ? ? ? ? 41 VAL A N 1 + ATOM 306 C CA . VAL A 1 41 . . 26.185 24.169 32.333 1 9.92 ? ? ? ? ? ? 41 VAL A CA 1 + ATOM 307 C C . VAL A 1 41 . . 26.226 24.295 33.854 1 11.64 ? ? ? ? ? ? 41 VAL A C 1 + ATOM 308 O O . VAL A 1 41 . . 27.026 23.627 34.514 1 11.4 ? ? ? ? ? ? 41 VAL A O 1 + ATOM 309 C CB . VAL A 1 41 . . 25.594 22.772 31.987 1 10.67 ? ? ? ? ? ? 41 VAL A CB 1 + ATOM 310 C CG1 . VAL A 1 41 . . 24.204 22.596 32.612 1 11.34 ? ? ? ? ? ? 41 VAL A CG1 1 + ATOM 311 C CG2 . VAL A 1 41 . . 25.507 22.583 30.475 1 11.31 ? ? ? ? ? ? 41 VAL A CG2 1 + ATOM 312 N N . GLU A 1 42 . . 25.364 25.147 34.399 1 10.94 ? ? ? ? ? ? 42 GLU A N 1 + ATOM 313 C CA . GLU A 1 42 . . 25.271 25.327 35.845 1 12.4 ? ? ? ? ? ? 42 GLU A CA 1 + ATOM 314 C C . GLU A 1 42 . . 23.837 25.095 36.316 1 11.42 ? ? ? ? ? ? 42 GLU A C 1 + ATOM 315 O O . GLU A 1 42 . . 22.898 25.72 35.825 1 10.46 ? ? ? ? ? ? 42 GLU A O 1 + ATOM 316 C CB . GLU A 1 42 . . 25.711 26.721 36.27 1 16.26 ? ? ? ? ? ? 42 GLU A CB 1 + ATOM 317 C CG . GLU A 1 42 . . 25.495 26.947 37.768 1 23.78 ? ? ? ? ? ? 42 GLU A CG 1 + ATOM 318 C CD . GLU A 1 42 . . 25.944 28.311 38.242 1 27.94 ? ? ? ? ? ? 42 GLU A CD 1 + ATOM 319 O OE1 . GLU A 1 42 . . 25.308 29.329 37.872 1 29.92 ? ? ? ? ? ? 42 GLU A OE1 1 + ATOM 320 O OE2 . GLU A 1 42 . . 26.935 28.351 39.002 1 32.64 ? ? ? ? ? ? 42 GLU A OE2 1 + ATOM 321 N N . ILE A 1 43 . . 23.673 24.176 37.261 1 10.55 ? ? ? ? ? ? 43 ILE A N 1 + ATOM 322 C CA . ILE A 1 43 . . 22.362 23.864 37.794 1 10.69 ? ? ? ? ? ? 43 ILE A CA 1 + ATOM 323 C C . ILE A 1 43 . . 22.36 24.12 39.3 1 11.07 ? ? ? ? ? ? 43 ILE A C 1 + ATOM 324 O O . ILE A 1 43 . . 23.307 23.764 39.992 1 10.83 ? ? ? ? ? ? 43 ILE A O 1 + ATOM 325 C CB . ILE A 1 43 . . 21.996 22.374 37.552 1 10.47 ? ? ? ? ? ? 43 ILE A CB 1 + ATOM 326 C CG1 . ILE A 1 43 . . 21.974 22.072 36.056 1 10.46 ? ? ? ? ? ? 43 ILE A CG1 1 + ATOM 327 C CG2 . ILE A 1 43 . . 20.636 22.031 38.186 1 10.34 ? ? ? ? ? ? 43 ILE A CG2 1 + ATOM 328 C CD1 . ILE A 1 43 . . 21.607 20.639 35.726 1 9 ? ? ? ? ? ? 43 ILE A CD1 1 + ATOM 329 N N . LYS A 1 44 . . 21.315 24.784 39.778 1 12.26 ? ? ? ? ? ? 44 LYS A N 1 + ATOM 330 C CA . LYS A 1 44 . . 21.127 25.051 41.201 1 13.96 ? ? ? ? ? ? 44 LYS A CA 1 + ATOM 331 C C . LYS A 1 44 . . 19.729 24.528 41.516 1 14.16 ? ? ? ? ? ? 44 LYS A C 1 + ATOM 332 O O . LYS A 1 44 . . 18.749 24.92 40.873 1 14.12 ? ? ? ? ? ? 44 LYS A O 1 + ATOM 333 C CB . LYS A 1 44 . . 21.22 26.545 41.503 1 16.58 ? ? ? ? ? ? 44 LYS A CB 1 + ATOM 334 C CG . LYS A 1 44 . . 22.58 27.15 41.17 1 22.9 ? ? ? ? ? ? 44 LYS A CG 1 + ATOM 335 C CD . LYS A 1 44 . . 22.571 28.654 41.385 1 29.01 ? ? ? ? ? ? 44 LYS A CD 1 + ATOM 336 C CE . LYS A 1 44 . . 23.89 29.293 40.982 1 31.56 ? ? ? ? ? ? 44 LYS A CE 1 + ATOM 337 N NZ . LYS A 1 44 . . 23.818 30.781 41.111 1 34.7 ? ? ? ? ? ? 44 LYS A NZ 1 + ATOM 338 N N . GLN A 1 45 . . 19.649 23.594 42.46 1 15.66 ? ? ? ? ? ? 45 GLN A N 1 + ATOM 339 C CA . GLN A 1 45 . . 18.377 22.993 42.852 1 16.03 ? ? ? ? ? ? 45 GLN A CA 1 + ATOM 340 C C . GLN A 1 45 . . 18.098 23.182 44.342 1 17.6 ? ? ? ? ? ? 45 GLN A C 1 + ATOM 341 O O . GLN A 1 45 . . 18.989 23.024 45.164 1 17.17 ? ? ? ? ? ? 45 GLN A O 1 + ATOM 342 C CB . GLN A 1 45 . . 18.397 21.498 42.544 1 15.51 ? ? ? ? ? ? 45 GLN A CB 1 + ATOM 343 C CG . GLN A 1 45 . . 17.168 20.744 43.015 1 13.62 ? ? ? ? ? ? 45 GLN A CG 1 + ATOM 344 C CD . GLN A 1 45 . . 17.312 19.256 42.838 1 15.68 ? ? ? ? ? ? 45 GLN A CD 1 + ATOM 345 O OE1 . GLN A 1 45 . . 18.348 18.769 42.397 1 18.84 ? ? ? ? ? ? 45 GLN A OE1 1 + ATOM 346 N NE2 . GLN A 1 45 . . 16.276 18.521 43.177 1 16.73 ? ? ? ? ? ? 45 GLN A NE2 1 + ATOM 347 N N . GLU A 1 46 . . 16.868 23.551 44.67 1 18.48 ? ? ? ? ? ? 46 GLU A N 1 + ATOM 348 C CA . GLU A 1 46 . . 16.441 23.718 46.062 1 21.26 ? ? ? ? ? ? 46 GLU A CA 1 + ATOM 349 C C . GLU A 1 46 . . 15.108 23.004 46.105 1 19.06 ? ? ? ? ? ? 46 GLU A C 1 + ATOM 350 O O . GLU A 1 46 . . 14.08 23.589 45.784 1 20.08 ? ? ? ? ? ? 46 GLU A O 1 + ATOM 351 C CB . GLU A 1 46 . . 16.239 25.194 46.408 1 26.45 ? ? ? ? ? ? 46 GLU A CB 1 + ATOM 352 C CG . GLU A 1 46 . . 17.284 25.787 47.361 1 37.46 ? ? ? ? ? ? 46 GLU A CG 1 + ATOM 353 C CD . GLU A 1 46 . . 17.093 25.374 48.832 1 42.24 ? ? ? ? ? ? 46 GLU A CD 1 + ATOM 354 O OE1 . GLU A 1 46 . . 16.192 25.944 49.501 1 44.05 ? ? ? ? ? ? 46 GLU A OE1 1 + ATOM 355 O OE2 . GLU A 1 46 . . 17.867 24.507 49.32 1 44.14 ? ? ? ? ? ? 46 GLU A OE2 1 + ATOM 356 N N . GLY A 1 47 . . 15.131 21.72 46.429 1 18.35 ? ? ? ? ? ? 47 GLY A N 1 + ATOM 357 C CA . GLY A 1 47 . . 13.893 20.97 46.463 1 18.96 ? ? ? ? ? ? 47 GLY A CA 1 + ATOM 358 C C . GLY A 1 47 . . 13.382 20.755 45.053 1 18.27 ? ? ? ? ? ? 47 GLY A C 1 + ATOM 359 O O . GLY A 1 47 . . 14.067 20.157 44.238 1 18.05 ? ? ? ? ? ? 47 GLY A O 1 + ATOM 360 N N . ASP A 1 48 . . 12.194 21.262 44.755 1 16.66 ? ? ? ? ? ? 48 ASP A N 1 + ATOM 361 C CA . ASP A 1 48 . . 11.617 21.107 43.42 1 16.86 ? ? ? ? ? ? 48 ASP A CA 1 + ATOM 362 C C . ASP A 1 48 . . 11.771 22.378 42.566 1 15.92 ? ? ? ? ? ? 48 ASP A C 1 + ATOM 363 O O . ASP A 1 48 . . 11.139 22.511 41.504 1 14.5 ? ? ? ? ? ? 48 ASP A O 1 + ATOM 364 C CB . ASP A 1 48 . . 10.136 20.694 43.513 1 19 ? ? ? ? ? ? 48 ASP A CB 1 + ATOM 365 C CG . ASP A 1 48 . . 9.943 19.221 43.897 1 21.49 ? ? ? ? ? ? 48 ASP A CG 1 + ATOM 366 O OD1 . ASP A 1 48 . . 10.901 18.406 43.84 1 23.51 ? ? ? ? ? ? 48 ASP A OD1 1 + ATOM 367 O OD2 . ASP A 1 48 . . 8.802 18.868 44.243 1 25.04 ? ? ? ? ? ? 48 ASP A OD2 1 + ATOM 368 N N . THR A 1 49 . . 12.61 23.299 43.042 1 13.75 ? ? ? ? ? ? 49 THR A N 1 + ATOM 369 C CA . THR A 1 49 . . 12.87 24.551 42.348 1 13.82 ? ? ? ? ? ? 49 THR A CA 1 + ATOM 370 C C . THR A 1 49 . . 14.231 24.46 41.678 1 13.22 ? ? ? ? ? ? 49 THR A C 1 + ATOM 371 O O . THR A 1 49 . . 15.235 24.152 42.322 1 12.56 ? ? ? ? ? ? 49 THR A O 1 + ATOM 372 C CB . THR A 1 49 . . 12.847 25.741 43.316 1 16.1 ? ? ? ? ? ? 49 THR A CB 1 + ATOM 373 O OG1 . THR A 1 49 . . 11.556 25.815 43.941 1 17.94 ? ? ? ? ? ? 49 THR A OG1 1 + ATOM 374 C CG2 . THR A 1 49 . . 13.1 27.037 42.571 1 16.15 ? ? ? ? ? ? 49 THR A CG2 1 + ATOM 375 N N . PHE A 1 50 . . 14.266 24.794 40.392 1 12.2 ? ? ? ? ? ? 50 PHE A N 1 + ATOM 376 C CA . PHE A 1 50 . . 15.485 24.704 39.602 1 10.82 ? ? ? ? ? ? 50 PHE A CA 1 + ATOM 377 C C . PHE A 1 50 . . 15.842 25.979 38.855 1 10.4 ? ? ? ? ? ? 50 PHE A C 1 + ATOM 378 O O . PHE A 1 50 . . 14.968 26.758 38.46 1 9.9 ? ? ? ? ? ? 50 PHE A O 1 + ATOM 379 C CB . PHE A 1 50 . . 15.338 23.591 38.547 1 10.78 ? ? ? ? ? ? 50 PHE A CB 1 + ATOM 380 C CG . PHE A 1 50 . . 15.316 22.192 39.107 1 13.13 ? ? ? ? ? ? 50 PHE A CG 1 + ATOM 381 C CD1 . PHE A 1 50 . . 14.146 21.653 39.634 1 11.97 ? ? ? ? ? ? 50 PHE A CD1 1 + ATOM 382 C CD2 . PHE A 1 50 . . 16.464 21.401 39.079 1 14.34 ? ? ? ? ? ? 50 PHE A CD2 1 + ATOM 383 C CE1 . PHE A 1 50 . . 14.113 20.367 40.12 1 12.69 ? ? ? ? ? ? 50 PHE A CE1 1 + ATOM 384 C CE2 . PHE A 1 50 . . 16.439 20.098 39.569 1 14.64 ? ? ? ? ? ? 50 PHE A CE2 1 + ATOM 385 C CZ . PHE A 1 50 . . 15.258 19.582 40.092 1 13.15 ? ? ? ? ? ? 50 PHE A CZ 1 + ATOM 386 N N . TYR A 1 51 . . 17.147 26.165 38.678 1 10.37 ? ? ? ? ? ? 51 TYR A N 1 + ATOM 387 C CA . TYR A 1 51 . . 17.709 27.258 37.91 1 10.95 ? ? ? ? ? ? 51 TYR A CA 1 + ATOM 388 C C . TYR A 1 51 . . 18.714 26.513 37.039 1 9.84 ? ? ? ? ? ? 51 TYR A C 1 + ATOM 389 O O . TYR A 1 51 . . 19.54 25.761 37.547 1 9.78 ? ? ? ? ? ? 51 TYR A O 1 + ATOM 390 C CB . TYR A 1 51 . . 18.436 28.284 38.79 1 12.57 ? ? ? ? ? ? 51 TYR A CB 1 + ATOM 391 C CG . TYR A 1 51 . . 19.396 29.178 38.014 1 12.91 ? ? ? ? ? ? 51 TYR A CG 1 + ATOM 392 C CD1 . TYR A 1 51 . . 18.939 30.302 37.327 1 15.83 ? ? ? ? ? ? 51 TYR A CD1 1 + ATOM 393 C CD2 . TYR A 1 51 . . 20.762 28.896 37.974 1 14.05 ? ? ? ? ? ? 51 TYR A CD2 1 + ATOM 394 C CE1 . TYR A 1 51 . . 19.822 31.126 36.621 1 16.52 ? ? ? ? ? ? 51 TYR A CE1 1 + ATOM 395 C CE2 . TYR A 1 51 . . 21.655 29.705 37.275 1 14.62 ? ? ? ? ? ? 51 TYR A CE2 1 + ATOM 396 C CZ . TYR A 1 51 . . 21.179 30.818 36.604 1 16.59 ? ? ? ? ? ? 51 TYR A CZ 1 + ATOM 397 O OH . TYR A 1 51 . . 22.06 31.633 35.932 1 17.52 ? ? ? ? ? ? 51 TYR A OH 1 + ATOM 398 N N . ILE A 1 52 . . 18.61 26.676 35.726 1 10.57 ? ? ? ? ? ? 52 ILE A N 1 + ATOM 399 C CA . ILE A 1 52 . . 19.52 26.004 34.801 1 9.09 ? ? ? ? ? ? 52 ILE A CA 1 + ATOM 400 C C . ILE A 1 52 . . 20.066 27.02 33.801 1 8.55 ? ? ? ? ? ? 52 ILE A C 1 + ATOM 401 O O . ILE A 1 52 . . 19.296 27.652 33.086 1 10.49 ? ? ? ? ? ? 52 ILE A O 1 + ATOM 402 C CB . ILE A 1 52 . . 18.807 24.859 34.026 1 8.96 ? ? ? ? ? ? 52 ILE A CB 1 + ATOM 403 C CG1 . ILE A 1 52 . . 18.242 23.814 35.013 1 9.15 ? ? ? ? ? ? 52 ILE A CG1 1 + ATOM 404 C CG2 . ILE A 1 52 . . 19.792 24.189 33.07 1 10.39 ? ? ? ? ? ? 52 ILE A CG2 1 + ATOM 405 C CD1 . ILE A 1 52 . . 17.585 22.616 34.366 1 8.1 ? ? ? ? ? ? 52 ILE A CD1 1 + ATOM 406 N N . LYS A 1 53 . . 21.388 27.197 33.791 1 8.61 ? ? ? ? ? ? 53 LYS A N 1 + ATOM 407 C CA . LYS A 1 53 . . 22.049 28.115 32.868 1 9.66 ? ? ? ? ? ? 53 LYS A CA 1 + ATOM 408 C C . LYS A 1 53 . . 22.939 27.319 31.924 1 8.71 ? ? ? ? ? ? 53 LYS A C 1 + ATOM 409 O O . LYS A 1 53 . . 23.815 26.583 32.362 1 7.58 ? ? ? ? ? ? 53 LYS A O 1 + ATOM 410 C CB . LYS A 1 53 . . 22.909 29.12 33.611 1 10.6 ? ? ? ? ? ? 53 LYS A CB 1 + ATOM 411 C CG . LYS A 1 53 . . 23.58 30.135 32.688 1 14.21 ? ? ? ? ? ? 53 LYS A CG 1 + ATOM 412 C CD . LYS A 1 53 . . 24.496 31.006 33.505 1 20.27 ? ? ? ? ? ? 53 LYS A CD 1 + ATOM 413 C CE . LYS A 1 53 . . 24.831 32.319 32.828 1 26.91 ? ? ? ? ? ? 53 LYS A CE 1 + ATOM 414 N NZ . LYS A 1 53 . . 25.878 33.009 33.659 1 29.12 ? ? ? ? ? ? 53 LYS A NZ 1 + ATOM 415 N N . THR A 1 54 . . 22.686 27.445 30.625 1 8.49 ? ? ? ? ? ? 54 THR A N 1 + ATOM 416 C CA . THR A 1 54 . . 23.478 26.747 29.628 1 7.98 ? ? ? ? ? ? 54 THR A CA 1 + ATOM 417 C C . THR A 1 54 . . 24.118 27.82 28.764 1 8.23 ? ? ? ? ? ? 54 THR A C 1 + ATOM 418 O O . THR A 1 54 . . 23.433 28.584 28.087 1 8.4 ? ? ? ? ? ? 54 THR A O 1 + ATOM 419 C CB . THR A 1 54 . . 22.621 25.817 28.789 1 8.33 ? ? ? ? ? ? 54 THR A CB 1 + ATOM 420 O OG1 . THR A 1 54 . . 21.896 24.946 29.66 1 9.95 ? ? ? ? ? ? 54 THR A OG1 1 + ATOM 421 C CG2 . THR A 1 54 . . 23.505 24.976 27.873 1 4.95 ? ? ? ? ? ? 54 THR A CG2 1 + ATOM 422 N N . SER A 1 55 . . 25.444 27.84 28.758 1 8.75 ? ? ? ? ? ? 55 SER A N 1 + ATOM 423 C CA . SER A 1 55 . . 26.171 28.865 28.047 1 10.5 ? ? ? ? ? ? 55 SER A CA 1 + ATOM 424 C C . SER A 1 55 . . 27.116 28.382 26.95 1 9.24 ? ? ? ? ? ? 55 SER A C 1 + ATOM 425 O O . SER A 1 55 . . 27.802 27.37 27.101 1 8.98 ? ? ? ? ? ? 55 SER A O 1 + ATOM 426 C CB . SER A 1 55 . . 26.934 29.694 29.082 1 13.09 ? ? ? ? ? ? 55 SER A CB 1 + ATOM 427 O OG . SER A 1 55 . . 27.781 30.646 28.473 1 23.11 ? ? ? ? ? ? 55 SER A OG 1 + ATOM 428 N N . THR A 1 56 . . 27.091 29.094 25.825 1 8.86 ? ? ? ? ? ? 56 THR A N 1 + ATOM 429 C CA . THR A 1 56 . . 27.978 28.831 24.684 1 8.05 ? ? ? ? ? ? 56 THR A CA 1 + ATOM 430 C C . THR A 1 56 . . 28.393 30.215 24.138 1 8.09 ? ? ? ? ? ? 56 THR A C 1 + ATOM 431 O O . THR A 1 56 . . 27.834 31.237 24.525 1 7.17 ? ? ? ? ? ? 56 THR A O 1 + ATOM 432 C CB . THR A 1 56 . . 27.296 28.024 23.534 1 6.7 ? ? ? ? ? ? 56 THR A CB 1 + ATOM 433 O OG1 . THR A 1 56 . . 26.294 28.829 22.909 1 9.76 ? ? ? ? ? ? 56 THR A OG1 1 + ATOM 434 C CG2 . THR A 1 56 . . 26.653 26.751 24.049 1 7.76 ? ? ? ? ? ? 56 THR A CG2 1 + ATOM 435 N N . THR A 1 57 . . 29.381 30.242 23.249 1 9.17 ? ? ? ? ? ? 57 THR A N 1 + ATOM 436 C CA . THR A 1 57 . . 29.871 31.485 22.644 1 8.49 ? ? ? ? ? ? 57 THR A CA 1 + ATOM 437 C C . THR A 1 57 . . 28.82 32.222 21.802 1 7.5 ? ? ? ? ? ? 57 THR A C 1 + ATOM 438 O O . THR A 1 57 . . 28.952 33.412 21.565 1 9.4 ? ? ? ? ? ? 57 THR A O 1 + ATOM 439 C CB . THR A 1 57 . . 31.091 31.205 21.716 1 9.12 ? ? ? ? ? ? 57 THR A CB 1 + ATOM 440 O OG1 . THR A 1 57 . . 30.758 30.171 20.786 1 9.41 ? ? ? ? ? ? 57 THR A OG1 1 + ATOM 441 C CG2 . THR A 1 57 . . 32.297 30.775 22.516 1 11.48 ? ? ? ? ? ? 57 THR A CG2 1 + ATOM 442 N N . VAL A 1 58 . . 27.786 31.51 21.356 1 8.04 ? ? ? ? ? ? 58 VAL A N 1 + ATOM 443 C CA . VAL A 1 58 . . 26.733 32.09 20.5 1 9.09 ? ? ? ? ? ? 58 VAL A CA 1 + ATOM 444 C C . VAL A 1 58 . . 25.328 32.224 21.102 1 8.67 ? ? ? ? ? ? 58 VAL A C 1 + ATOM 445 O O . VAL A 1 58 . . 24.466 32.892 20.531 1 6.97 ? ? ? ? ? ? 58 VAL A O 1 + ATOM 446 C CB . VAL A 1 58 . . 26.602 31.287 19.155 1 9.96 ? ? ? ? ? ? 58 VAL A CB 1 + ATOM 447 C CG1 . VAL A 1 58 . . 27.976 31.161 18.454 1 11.08 ? ? ? ? ? ? 58 VAL A CG1 1 + ATOM 448 C CG2 . VAL A 1 58 . . 26.01 29.89 19.404 1 9.41 ? ? ? ? ? ? 58 VAL A CG2 1 + ATOM 449 N N . ARG A 1 59 . . 25.1 31.62 22.266 1 8.88 ? ? ? ? ? ? 59 ARG A N 1 + ATOM 450 C CA . ARG A 1 59 . . 23.783 31.655 22.882 1 9.95 ? ? ? ? ? ? 59 ARG A CA 1 + ATOM 451 C C . ARG A 1 59 . . 23.843 31.14 24.303 1 10.14 ? ? ? ? ? ? 59 ARG A C 1 + ATOM 452 O O . ARG A 1 59 . . 24.44 30.108 24.556 1 10.1 ? ? ? ? ? ? 59 ARG A O 1 + ATOM 453 C CB . ARG A 1 59 . . 22.837 30.751 22.074 1 13.11 ? ? ? ? ? ? 59 ARG A CB 1 + ATOM 454 C CG . ARG A 1 59 . . 21.417 30.569 22.623 1 16.8 ? ? ? ? ? ? 59 ARG A CG 1 + ATOM 455 C CD . ARG A 1 59 . . 20.521 29.961 21.535 1 18.74 ? ? ? ? ? ? 59 ARG A CD 1 + ATOM 456 N NE . ARG A 1 59 . . 19.25 29.44 22.032 1 20.63 ? ? ? ? ? ? 59 ARG A NE 1 + ATOM 457 C CZ . ARG A 1 59 . . 18.147 30.165 22.193 1 22.94 ? ? ? ? ? ? 59 ARG A CZ 1 + ATOM 458 N NH1 . ARG A 1 59 . . 18.138 31.462 21.894 1 22.55 ? ? ? ? ? ? 59 ARG A NH1 1 + ATOM 459 N NH2 . ARG A 1 59 . . 17.051 29.594 22.686 1 23.68 ? ? ? ? ? ? 59 ARG A NH2 1 + ATOM 460 N N . THR A 1 60 . . 23.183 31.849 25.211 1 11.23 ? ? ? ? ? ? 60 THR A N 1 + ATOM 461 C CA . THR A 1 60 . . 23.12 31.458 26.611 1 11.84 ? ? ? ? ? ? 60 THR A CA 1 + ATOM 462 C C . THR A 1 60 . . 21.65 31.5 27.005 1 11.73 ? ? ? ? ? ? 60 THR A C 1 + ATOM 463 O O . THR A 1 60 . . 20.934 32.423 26.62 1 13.69 ? ? ? ? ? ? 60 THR A O 1 + ATOM 464 C CB . THR A 1 60 . . 23.916 32.451 27.519 1 10.13 ? ? ? ? ? ? 60 THR A CB 1 + ATOM 465 O OG1 . THR A 1 60 . . 25.32 32.302 27.276 1 10.55 ? ? ? ? ? ? 60 THR A OG1 1 + ATOM 466 C CG2 . THR A 1 60 . . 23.632 32.181 29.003 1 11.01 ? ? ? ? ? ? 60 THR A CG2 1 + ATOM 467 N N . THR A 1 61 . . 21.183 30.47 27.706 1 11.78 ? ? ? ? ? ? 61 THR A N 1 + ATOM 468 C CA . THR A 1 61 . . 19.797 30.413 28.175 1 11.54 ? ? ? ? ? ? 61 THR A CA 1 + ATOM 469 C C . THR A 1 61 . . 19.831 30.214 29.686 1 10.88 ? ? ? ? ? ? 61 THR A C 1 + ATOM 470 O O . THR A 1 61 . . 20.734 29.57 30.205 1 9.63 ? ? ? ? ? ? 61 THR A O 1 + ATOM 471 C CB . THR A 1 61 . . 18.965 29.229 27.539 1 12.65 ? ? ? ? ? ? 61 THR A CB 1 + ATOM 472 O OG1 . THR A 1 61 . . 19.563 27.976 27.874 1 14.13 ? ? ? ? ? ? 61 THR A OG1 1 + ATOM 473 C CG2 . THR A 1 61 . . 18.889 29.336 26.012 1 14.15 ? ? ? ? ? ? 61 THR A CG2 1 + ATOM 474 N N . GLU A 1 62 . . 18.878 30.828 30.382 1 12.14 ? ? ? ? ? ? 62 GLU A N 1 + ATOM 475 C CA . GLU A 1 62 . . 18.749 30.698 31.833 1 12.88 ? ? ? ? ? ? 62 GLU A CA 1 + ATOM 476 C C . GLU A 1 62 . . 17.283 30.444 32.1 1 12.21 ? ? ? ? ? ? 62 GLU A C 1 + ATOM 477 O O . GLU A 1 62 . . 16.45 31.27 31.745 1 13.95 ? ? ? ? ? ? 62 GLU A O 1 + ATOM 478 C CB . GLU A 1 62 . . 19.151 31.99 32.538 1 16.15 ? ? ? ? ? ? 62 GLU A CB 1 + ATOM 479 C CG . GLU A 1 62 . . 20.585 32.344 32.326 1 23.65 ? ? ? ? ? ? 62 GLU A CG 1 + ATOM 480 C CD . GLU A 1 62 . . 20.961 33.649 32.979 1 29.9 ? ? ? ? ? ? 62 GLU A CD 1 + ATOM 481 O OE1 . GLU A 1 62 . . 20.969 33.703 34.229 1 31.84 ? ? ? ? ? ? 62 GLU A OE1 1 + ATOM 482 O OE2 . GLU A 1 62 . . 21.258 34.616 32.236 1 33.89 ? ? ? ? ? ? 62 GLU A OE2 1 + ATOM 483 N N . ILE A 1 63 . . 16.943 29.292 32.657 1 10.43 ? ? ? ? ? ? 63 ILE A N 1 + ATOM 484 C CA . ILE A 1 63 . . 15.548 29.021 32.946 1 11.02 ? ? ? ? ? ? 63 ILE A CA 1 + ATOM 485 C C . ILE A 1 63 . . 15.352 28.816 34.446 1 11.6 ? ? ? ? ? ? 63 ILE A C 1 + ATOM 486 O O . ILE A 1 63 . . 16.286 28.434 35.144 1 9.2 ? ? ? ? ? ? 63 ILE A O 1 + ATOM 487 C CB . ILE A 1 63 . . 14.976 27.816 32.125 1 11.28 ? ? ? ? ? ? 63 ILE A CB 1 + ATOM 488 C CG1 . ILE A 1 63 . . 15.717 26.519 32.431 1 10.6 ? ? ? ? ? ? 63 ILE A CG1 1 + ATOM 489 C CG2 . ILE A 1 63 . . 15.02 28.129 30.638 1 11.62 ? ? ? ? ? ? 63 ILE A CG2 1 + ATOM 490 C CD1 . ILE A 1 63 . . 15.126 25.293 31.72 1 13.4 ? ? ? ? ? ? 63 ILE A CD1 1 + ATOM 491 N N . ASN A 1 64 . . 14.184 29.219 34.933 1 12.13 ? ? ? ? ? ? 64 ASN A N 1 + ATOM 492 C CA . ASN A 1 64 . . 13.824 29.083 36.343 1 14.79 ? ? ? ? ? ? 64 ASN A CA 1 + ATOM 493 C C . ASN A 1 64 . . 12.451 28.441 36.375 1 13.29 ? ? ? ? ? ? 64 ASN A C 1 + ATOM 494 O O . ASN A 1 64 . . 11.49 28.976 35.802 1 13.29 ? ? ? ? ? ? 64 ASN A O 1 + ATOM 495 C CB . ASN A 1 64 . . 13.732 30.45 37.054 1 16.87 ? ? ? ? ? ? 64 ASN A CB 1 + ATOM 496 C CG . ASN A 1 64 . . 15.079 31.089 37.279 1 20.91 ? ? ? ? ? ? 64 ASN A CG 1 + ATOM 497 O OD1 . ASN A 1 64 . . 15.775 30.764 38.238 1 22.91 ? ? ? ? ? ? 64 ASN A OD1 1 + ATOM 498 N ND2 . ASN A 1 64 . . 15.459 32.007 36.393 1 22.2 ? ? ? ? ? ? 64 ASN A ND2 1 + ATOM 499 N N . PHE A 1 65 . . 12.347 27.301 37.044 1 12.9 ? ? ? ? ? ? 65 PHE A N 1 + ATOM 500 C CA . PHE A 1 65 . . 11.058 26.641 37.132 1 12.63 ? ? ? ? ? ? 65 PHE A CA 1 + ATOM 501 C C . PHE A 1 65 . . 10.858 25.841 38.41 1 13.07 ? ? ? ? ? ? 65 PHE A C 1 + ATOM 502 O O . PHE A 1 65 . . 11.811 25.531 39.121 1 12.5 ? ? ? ? ? ? 65 PHE A O 1 + ATOM 503 C CB . PHE A 1 65 . . 10.829 25.731 35.922 1 11.31 ? ? ? ? ? ? 65 PHE A CB 1 + ATOM 504 C CG . PHE A 1 65 . . 11.794 24.586 35.825 1 12.32 ? ? ? ? ? ? 65 PHE A CG 1 + ATOM 505 C CD1 . PHE A 1 65 . . 11.549 23.386 36.494 1 10.31 ? ? ? ? ? ? 65 PHE A CD1 1 + ATOM 506 C CD2 . PHE A 1 65 . . 12.947 24.706 35.07 1 11.23 ? ? ? ? ? ? 65 PHE A CD2 1 + ATOM 507 C CE1 . PHE A 1 65 . . 12.441 22.329 36.413 1 11 ? ? ? ? ? ? 65 PHE A CE1 1 + ATOM 508 C CE2 . PHE A 1 65 . . 13.847 23.645 34.984 1 11.69 ? ? ? ? ? ? 65 PHE A CE2 1 + ATOM 509 C CZ . PHE A 1 65 . . 13.593 22.461 35.655 1 12.2 ? ? ? ? ? ? 65 PHE A CZ 1 + ATOM 510 N N . LYS A 1 66 . . 9.599 25.56 38.713 1 13.15 ? ? ? ? ? ? 66 LYS A N 1 + ATOM 511 C CA . LYS A 1 66 . . 9.251 24.735 39.849 1 13.41 ? ? ? ? ? ? 66 LYS A CA 1 + ATOM 512 C C . LYS A 1 66 . . 8.555 23.552 39.178 1 12.17 ? ? ? ? ? ? 66 LYS A C 1 + ATOM 513 O O . LYS A 1 66 . . 7.763 23.747 38.251 1 12.93 ? ? ? ? ? ? 66 LYS A O 1 + ATOM 514 C CB . LYS A 1 66 . . 8.313 25.498 40.8 1 16.68 ? ? ? ? ? ? 66 LYS A CB 1 + ATOM 515 C CG . LYS A 1 66 . . 7.722 24.639 41.907 1 24.6 ? ? ? ? ? ? 66 LYS A CG 1 + ATOM 516 C CD . LYS A 1 66 . . 7.391 25.453 43.165 1 28.53 ? ? ? ? ? ? 66 LYS A CD 1 + ATOM 517 C CE . LYS A 1 66 . . 6.664 24.585 44.213 1 32.17 ? ? ? ? ? ? 66 LYS A CE 1 + ATOM 518 N NZ . LYS A 1 66 . . 7.393 23.332 44.604 1 32.54 ? ? ? ? ? ? 66 LYS A NZ 1 + ATOM 519 N N . VAL A 1 67 . . 8.918 22.329 39.562 1 11.82 ? ? ? ? ? ? 67 VAL A N 1 + ATOM 520 C CA . VAL A 1 67 . . 8.295 21.141 38.975 1 10.93 ? ? ? ? ? ? 67 VAL A CA 1 + ATOM 521 C C . VAL A 1 67 . . 6.783 21.174 39.226 1 11.97 ? ? ? ? ? ? 67 VAL A C 1 + ATOM 522 O O . VAL A 1 67 . . 6.343 21.48 40.342 1 13.54 ? ? ? ? ? ? 67 VAL A O 1 + ATOM 523 C CB . VAL A 1 67 . . 8.908 19.827 39.541 1 10.09 ? ? ? ? ? ? 67 VAL A CB 1 + ATOM 524 C CG1 . VAL A 1 67 . . 8.271 18.617 38.883 1 10.96 ? ? ? ? ? ? 67 VAL A CG1 1 + ATOM 525 C CG2 . VAL A 1 67 . . 10.41 19.808 39.32 1 10.21 ? ? ? ? ? ? 67 VAL A CG2 1 + ATOM 526 N N . GLY A 1 68 . . 6.006 20.965 38.16 1 9.8 ? ? ? ? ? ? 68 GLY A N 1 + ATOM 527 C CA . GLY A 1 68 . . 4.557 20.962 38.265 1 9.33 ? ? ? ? ? ? 68 GLY A CA 1 + ATOM 528 C C . GLY A 1 68 . . 3.887 22.298 38.031 1 10.6 ? ? ? ? ? ? 68 GLY A C 1 + ATOM 529 O O . GLY A 1 68 . . 2.653 22.389 38.039 1 11.93 ? ? ? ? ? ? 68 GLY A O 1 + ATOM 530 N N . GLU A 1 69 . . 4.688 23.337 37.809 1 11.12 ? ? ? ? ? ? 69 GLU A N 1 + ATOM 531 C CA . GLU A 1 69 . . 4.165 24.682 37.553 1 12.64 ? ? ? ? ? ? 69 GLU A CA 1 + ATOM 532 C C . GLU A 1 69 . . 4.604 25.185 36.184 1 13.09 ? ? ? ? ? ? 69 GLU A C 1 + ATOM 533 O O . GLU A 1 69 . . 5.774 25.107 35.82 1 12.17 ? ? ? ? ? ? 69 GLU A O 1 + ATOM 534 C CB . GLU A 1 69 . . 4.578 25.642 38.668 1 12.2 ? ? ? ? ? ? 69 GLU A CB 1 + ATOM 535 C CG . GLU A 1 69 . . 3.857 25.282 39.964 1 17.44 ? ? ? ? ? ? 69 GLU A CG 1 + ATOM 536 C CD . GLU A 1 69 . . 4.116 26.211 41.138 1 21.02 ? ? ? ? ? ? 69 GLU A CD 1 + ATOM 537 O OE1 . GLU A 1 69 . . 4.496 27.384 40.945 1 21.43 ? ? ? ? ? ? 69 GLU A OE1 1 + ATOM 538 O OE2 . GLU A 1 69 . . 3.902 25.753 42.282 1 23.44 ? ? ? ? ? ? 69 GLU A OE2 1 + ATOM 539 N N . GLU A 1 70 . . 3.633 25.622 35.397 1 14.53 ? ? ? ? ? ? 70 GLU A N 1 + ATOM 540 C CA . GLU A 1 70 . . 3.912 26.102 34.059 1 15.8 ? ? ? ? ? ? 70 GLU A CA 1 + ATOM 541 C C . GLU A 1 70 . . 4.816 27.329 34.007 1 13.72 ? ? ? ? ? ? 70 GLU A C 1 + ATOM 542 O O . GLU A 1 70 . . 4.761 28.208 34.863 1 13.66 ? ? ? ? ? ? 70 GLU A O 1 + ATOM 543 C CB . GLU A 1 70 . . 2.606 26.359 33.32 1 19.99 ? ? ? ? ? ? 70 GLU A CB 1 + ATOM 544 C CG . GLU A 1 70 . . 2.814 26.634 31.851 1 28.23 ? ? ? ? ? ? 70 GLU A CG 1 + ATOM 545 C CD . GLU A 1 70 . . 1.518 26.678 31.097 1 32.73 ? ? ? ? ? ? 70 GLU A CD 1 + ATOM 546 O OE1 . GLU A 1 70 . . 0.975 25.589 30.789 1 35.76 ? ? ? ? ? ? 70 GLU A OE1 1 + ATOM 547 O OE2 . GLU A 1 70 . . 1.045 27.802 30.823 1 35.75 ? ? ? ? ? ? 70 GLU A OE2 1 + ATOM 548 N N . PHE A 1 71 . . 5.713 27.34 33.028 1 12.8 ? ? ? ? ? ? 71 PHE A N 1 + ATOM 549 C CA . PHE A 1 71 . . 6.638 28.448 32.837 1 12.36 ? ? ? ? ? ? 71 PHE A CA 1 + ATOM 550 C C . PHE A 1 71 . . 6.856 28.678 31.35 1 12.97 ? ? ? ? ? ? 71 PHE A C 1 + ATOM 551 O O . PHE A 1 71 . . 6.382 27.917 30.516 1 12.54 ? ? ? ? ? ? 71 PHE A O 1 + ATOM 552 C CB . PHE A 1 71 . . 7.975 28.243 33.589 1 10.02 ? ? ? ? ? ? 71 PHE A CB 1 + ATOM 553 C CG . PHE A 1 71 . . 8.851 27.148 33.033 1 10.48 ? ? ? ? ? ? 71 PHE A CG 1 + ATOM 554 C CD1 . PHE A 1 71 . . 8.549 25.815 33.256 1 9.95 ? ? ? ? ? ? 71 PHE A CD1 1 + ATOM 555 C CD2 . PHE A 1 71 . . 10.006 27.459 32.331 1 9.29 ? ? ? ? ? ? 71 PHE A CD2 1 + ATOM 556 C CE1 . PHE A 1 71 . . 9.38 24.811 32.793 1 9.74 ? ? ? ? ? ? 71 PHE A CE1 1 + ATOM 557 C CE2 . PHE A 1 71 . . 10.832 26.464 31.868 1 9.51 ? ? ? ? ? ? 71 PHE A CE2 1 + ATOM 558 C CZ . PHE A 1 71 . . 10.518 25.136 32.102 1 8.47 ? ? ? ? ? ? 71 PHE A CZ 1 + ATOM 559 N N . GLU A 1 72 . . 7.581 29.733 31.028 1 15.04 ? ? ? ? ? ? 72 GLU A N 1 + ATOM 560 C CA . GLU A 1 72 . . 7.826 30.063 29.644 1 17.19 ? ? ? ? ? ? 72 GLU A CA 1 + ATOM 561 C C . GLU A 1 72 . . 9.323 30.036 29.357 1 15.53 ? ? ? ? ? ? 72 GLU A C 1 + ATOM 562 O O . GLU A 1 72 . . 10.13 30.511 30.158 1 16.16 ? ? ? ? ? ? 72 GLU A O 1 + ATOM 563 C CB . GLU A 1 72 . . 7.248 31.448 29.379 1 22.03 ? ? ? ? ? ? 72 GLU A CB 1 + ATOM 564 C CG . GLU A 1 72 . . 6.7 31.658 28.002 1 30.8 ? ? ? ? ? ? 72 GLU A CG 1 + ATOM 565 C CD . GLU A 1 72 . . 6.157 33.06 27.827 1 34.75 ? ? ? ? ? ? 72 GLU A CD 1 + ATOM 566 O OE1 . GLU A 1 72 . . 5.014 33.309 28.276 1 35.88 ? ? ? ? ? ? 72 GLU A OE1 1 + ATOM 567 O OE2 . GLU A 1 72 . . 6.885 33.912 27.255 1 38.91 ? ? ? ? ? ? 72 GLU A OE2 1 + ATOM 568 N N . GLU A 1 73 . . 9.691 29.378 28.263 1 13.46 ? ? ? ? ? ? 73 GLU A N 1 + ATOM 569 C CA . GLU A 1 73 . . 11.088 29.302 27.836 1 13.89 ? ? ? ? ? ? 73 GLU A CA 1 + ATOM 570 C C . GLU A 1 73 . . 11.083 29.318 26.301 1 13.7 ? ? ? ? ? ? 73 GLU A C 1 + ATOM 571 O O . GLU A 1 73 . . 10.159 29.859 25.69 1 13.63 ? ? ? ? ? ? 73 GLU A O 1 + ATOM 572 C CB . GLU A 1 73 . . 11.78 28.032 28.379 1 12.63 ? ? ? ? ? ? 73 GLU A CB 1 + ATOM 573 C CG . GLU A 1 73 . . 11.145 26.706 27.986 1 10.55 ? ? ? ? ? ? 73 GLU A CG 1 + ATOM 574 C CD . GLU A 1 73 . . 11.997 25.499 28.366 1 8.94 ? ? ? ? ? ? 73 GLU A CD 1 + ATOM 575 O OE1 . GLU A 1 73 . . 13.191 25.65 28.642 1 12.29 ? ? ? ? ? ? 73 GLU A OE1 1 + ATOM 576 O OE2 . GLU A 1 73 . . 11.485 24.374 28.363 1 10.37 ? ? ? ? ? ? 73 GLU A OE2 1 + ATOM 577 N N . GLN A 1 74 . . 12.115 28.751 25.685 1 13.09 ? ? ? ? ? ? 74 GLN A N 1 + ATOM 578 C CA . GLN A 1 74 . . 12.187 28.691 24.239 1 13.16 ? ? ? ? ? ? 74 GLN A CA 1 + ATOM 579 C C . GLN A 1 74 . . 12.618 27.315 23.806 1 12.86 ? ? ? ? ? ? 74 GLN A C 1 + ATOM 580 O O . GLN A 1 74 . . 13.29 26.596 24.552 1 13.17 ? ? ? ? ? ? 74 GLN A O 1 + ATOM 581 C CB . GLN A 1 74 . . 13.218 29.685 23.706 1 15.91 ? ? ? ? ? ? 74 GLN A CB 1 + ATOM 582 C CG . GLN A 1 74 . . 12.803 31.133 23.779 1 19.68 ? ? ? ? ? ? 74 GLN A CG 1 + ATOM 583 C CD . GLN A 1 74 . . 13.827 32.066 23.159 1 21 ? ? ? ? ? ? 74 GLN A CD 1 + ATOM 584 O OE1 . GLN A 1 74 . . 15.01 31.73 23.024 1 22.37 ? ? ? ? ? ? 74 GLN A OE1 1 + ATOM 585 N NE2 . GLN A 1 74 . . 13.373 33.247 22.774 1 24.07 ? ? ? ? ? ? 74 GLN A NE2 1 + ATOM 586 N N . THR A 1 75 . . 12.229 26.935 22.6 1 10.98 ? ? ? ? ? ? 75 THR A N 1 + ATOM 587 C CA . THR A 1 75 . . 12.664 25.656 22.056 1 11.83 ? ? ? ? ? ? 75 THR A CA 1 + ATOM 588 C C . THR A 1 75 . . 14.162 25.828 21.729 1 11.24 ? ? ? ? ? ? 75 THR A C 1 + ATOM 589 O O . THR A 1 75 . . 14.681 26.951 21.764 1 9.95 ? ? ? ? ? ? 75 THR A O 1 + ATOM 590 C CB . THR A 1 75 . . 11.895 25.325 20.757 1 11.93 ? ? ? ? ? ? 75 THR A CB 1 + ATOM 591 O OG1 . THR A 1 75 . . 12.123 26.366 19.795 1 13.31 ? ? ? ? ? ? 75 THR A OG1 1 + ATOM 592 C CG2 . THR A 1 75 . . 10.396 25.202 21.042 1 13.29 ? ? ? ? ? ? 75 THR A CG2 1 + ATOM 593 N N . VAL A 1 76 . . 14.841 24.731 21.377 1 13.77 ? ? ? ? ? ? 76 VAL A N 1 + ATOM 594 C CA . VAL A 1 76 . . 16.278 24.762 21.049 1 14.39 ? ? ? ? ? ? 76 VAL A CA 1 + ATOM 595 C C . VAL A 1 76 . . 16.612 25.734 19.914 1 12.97 ? ? ? ? ? ? 76 VAL A C 1 + ATOM 596 O O . VAL A 1 76 . . 17.639 26.407 19.956 1 13.75 ? ? ? ? ? ? 76 VAL A O 1 + ATOM 597 C CB . VAL A 1 76 . . 16.827 23.351 20.68 1 15.44 ? ? ? ? ? ? 76 VAL A CB 1 + ATOM 598 C CG1 . VAL A 1 76 . . 18.332 23.314 20.844 1 17.74 ? ? ? ? ? ? 76 VAL A CG1 1 + ATOM 599 C CG2 . VAL A 1 76 . . 16.218 22.293 21.548 1 19.99 ? ? ? ? ? ? 76 VAL A CG2 1 + ATOM 600 N N . ASP A 1 77 . . 15.73 25.824 18.921 1 13.67 ? ? ? ? ? ? 77 ASP A N 1 + ATOM 601 C CA . ASP A 1 77 . . 15.933 26.727 17.789 1 14.47 ? ? ? ? ? ? 77 ASP A CA 1 + ATOM 602 C C . ASP A 1 77 . . 15.486 28.172 18.061 1 15.23 ? ? ? ? ? ? 77 ASP A C 1 + ATOM 603 O O . ASP A 1 77 . . 15.461 29.002 17.153 1 14.9 ? ? ? ? ? ? 77 ASP A O 1 + ATOM 604 C CB . ASP A 1 77 . . 15.301 26.158 16.503 1 15.63 ? ? ? ? ? ? 77 ASP A CB 1 + ATOM 605 C CG . ASP A 1 77 . . 13.79 26.007 16.585 1 15.92 ? ? ? ? ? ? 77 ASP A CG 1 + ATOM 606 O OD1 . ASP A 1 77 . . 13.26 25.47 17.586 1 14.64 ? ? ? ? ? ? 77 ASP A OD1 1 + ATOM 607 O OD2 . ASP A 1 77 . . 13.123 26.409 15.613 1 17.79 ? ? ? ? ? ? 77 ASP A OD2 1 + ATOM 608 N N . GLY A 1 78 . . 15.095 28.445 19.312 1 15.17 ? ? ? ? ? ? 78 GLY A N 1 + ATOM 609 C CA . GLY A 1 78 . . 14.709 29.79 19.726 1 15.9 ? ? ? ? ? ? 78 GLY A CA 1 + ATOM 610 C C . GLY A 1 78 . . 13.268 30.281 19.701 1 16.89 ? ? ? ? ? ? 78 GLY A C 1 + ATOM 611 O O . GLY A 1 78 . . 13.038 31.489 19.79 1 19.37 ? ? ? ? ? ? 78 GLY A O 1 + ATOM 612 N N . ARG A 1 79 . . 12.292 29.389 19.62 1 16.76 ? ? ? ? ? ? 79 ARG A N 1 + ATOM 613 C CA . ARG A 1 79 . . 10.896 29.822 19.587 1 18.08 ? ? ? ? ? ? 79 ARG A CA 1 + ATOM 614 C C . ARG A 1 79 . . 10.229 29.768 20.961 1 16.55 ? ? ? ? ? ? 79 ARG A C 1 + ATOM 615 O O . ARG A 1 79 . . 10.379 28.787 21.68 1 16.57 ? ? ? ? ? ? 79 ARG A O 1 + ATOM 616 C CB . ARG A 1 79 . . 10.112 28.961 18.604 1 20.74 ? ? ? ? ? ? 79 ARG A CB 1 + ATOM 617 C CG . ARG A 1 79 . . 10.667 28.997 17.194 1 25.89 ? ? ? ? ? ? 79 ARG A CG 1 + ATOM 618 C CD . ARG A 1 79 . . 9.986 27.976 16.31 1 29.77 ? ? ? ? ? ? 79 ARG A CD 1 + ATOM 619 N NE . ARG A 1 79 . . 10.144 26.626 16.842 1 34.52 ? ? ? ? ? ? 79 ARG A NE 1 + ATOM 620 C CZ . ARG A 1 79 . . 10.128 25.516 16.109 1 35.9 ? ? ? ? ? ? 79 ARG A CZ 1 + ATOM 621 N NH1 . ARG A 1 79 . . 9.971 25.58 14.789 1 37.7 ? ? ? ? ? ? 79 ARG A NH1 1 + ATOM 622 N NH2 . ARG A 1 79 . . 10.266 24.337 16.702 1 35.58 ? ? ? ? ? ? 79 ARG A NH2 1 + ATOM 623 N N . PRO A 1 80 . . 9.501 30.83 21.352 1 15.98 ? ? ? ? ? ? 80 PRO A N 1 + ATOM 624 C CA . PRO A 1 80 . . 8.819 30.867 22.651 1 15.47 ? ? ? ? ? ? 80 PRO A CA 1 + ATOM 625 C C . PRO A 1 80 . . 7.825 29.725 22.833 1 14.23 ? ? ? ? ? ? 80 PRO A C 1 + ATOM 626 O O . PRO A 1 80 . . 7.058 29.393 21.926 1 14.56 ? ? ? ? ? ? 80 PRO A O 1 + ATOM 627 C CB . PRO A 1 80 . . 8.1 32.22 22.628 1 15.48 ? ? ? ? ? ? 80 PRO A CB 1 + ATOM 628 C CG . PRO A 1 80 . . 9.01 33.057 21.846 1 18.18 ? ? ? ? ? ? 80 PRO A CG 1 + ATOM 629 C CD . PRO A 1 80 . . 9.418 32.145 20.696 1 17.08 ? ? ? ? ? ? 80 PRO A CD 1 + ATOM 630 N N . CYS A 1 81 . . 7.817 29.148 24.028 1 13.52 ? ? ? ? ? ? 81 CYS A N 1 + ATOM 631 C CA . CYS A 1 81 . . 6.914 28.055 24.331 1 12.41 ? ? ? ? ? ? 81 CYS A CA 1 + ATOM 632 C C . CYS A 1 81 . . 6.548 28.054 25.811 1 12.52 ? ? ? ? ? ? 81 CYS A C 1 + ATOM 633 O O . CYS A 1 81 . . 7.202 28.718 26.624 1 11.74 ? ? ? ? ? ? 81 CYS A O 1 + ATOM 634 C CB . CYS A 1 81 . . 7.563 26.705 23.95 1 11.59 ? ? ? ? ? ? 81 CYS A CB 1 + ATOM 635 S SG . CYS A 1 81 . . 9.063 26.255 24.894 1 12.86 ? ? ? ? ? ? 81 CYS A SG 1 + ATOM 636 N N . LYS A 1 82 . . 5.448 27.379 26.121 1 13.86 ? ? ? ? ? ? 82 LYS A N 1 + ATOM 637 C CA . LYS A 1 82 . . 4.988 27.197 27.492 1 14.38 ? ? ? ? ? ? 82 LYS A CA 1 + ATOM 638 C C . LYS A 1 82 . . 5.436 25.779 27.839 1 13.51 ? ? ? ? ? ? 82 LYS A C 1 + ATOM 639 O O . LYS A 1 82 . . 5.227 24.842 27.063 1 12.69 ? ? ? ? ? ? 82 LYS A O 1 + ATOM 640 C CB . LYS A 1 82 . . 3.473 27.299 27.589 1 18.36 ? ? ? ? ? ? 82 LYS A CB 1 + ATOM 641 C CG . LYS A 1 82 . . 2.94 28.716 27.584 1 26.02 ? ? ? ? ? ? 82 LYS A CG 1 + ATOM 642 C CD . LYS A 1 82 . . 3.353 29.506 28.826 1 31.13 ? ? ? ? ? ? 82 LYS A CD 1 + ATOM 643 C CE . LYS A 1 82 . . 2.686 30.894 28.832 1 35.39 ? ? ? ? ? ? 82 LYS A CE 1 + ATOM 644 N NZ . LYS A 1 82 . . 2.868 31.652 30.12 1 37.63 ? ? ? ? ? ? 82 LYS A NZ 1 + ATOM 645 N N . SER A 1 83 . . 6.11 25.638 28.974 1 11.15 ? ? ? ? ? ? 83 SER A N 1 + ATOM 646 C CA . SER A 1 83 . . 6.624 24.352 29.397 1 10.1 ? ? ? ? ? ? 83 SER A CA 1 + ATOM 647 C C . SER A 1 83 . . 6.083 23.931 30.752 1 11.16 ? ? ? ? ? ? 83 SER A C 1 + ATOM 648 O O . SER A 1 83 . . 5.721 24.769 31.575 1 10.21 ? ? ? ? ? ? 83 SER A O 1 + ATOM 649 C CB . SER A 1 83 . . 8.149 24.418 29.446 1 10.3 ? ? ? ? ? ? 83 SER A CB 1 + ATOM 650 O OG . SER A 1 83 . . 8.686 24.518 28.132 1 11.5 ? ? ? ? ? ? 83 SER A OG 1 + ATOM 651 N N . LEU A 1 84 . . 6.028 22.62 30.954 1 11.17 ? ? ? ? ? ? 84 LEU A N 1 + ATOM 652 C CA . LEU A 1 84 . . 5.557 22.016 32.192 1 11.84 ? ? ? ? ? ? 84 LEU A CA 1 + ATOM 653 C C . LEU A 1 84 . . 6.427 20.793 32.47 1 10.42 ? ? ? ? ? ? 84 LEU A C 1 + ATOM 654 O O . LEU A 1 84 . . 6.444 19.846 31.684 1 11.2 ? ? ? ? ? ? 84 LEU A O 1 + ATOM 655 C CB . LEU A 1 84 . . 4.091 21.576 32.067 1 13.44 ? ? ? ? ? ? 84 LEU A CB 1 + ATOM 656 C CG . LEU A 1 84 . . 3.552 20.784 33.27 1 15.74 ? ? ? ? ? ? 84 LEU A CG 1 + ATOM 657 C CD1 . LEU A 1 84 . . 3.515 21.683 34.484 1 16.96 ? ? ? ? ? ? 84 LEU A CD1 1 + ATOM 658 C CD2 . LEU A 1 84 . . 2.178 20.231 32.982 1 18.76 ? ? ? ? ? ? 84 LEU A CD2 1 + ATOM 659 N N . VAL A 1 85 . . 7.146 20.828 33.589 1 9.6 ? ? ? ? ? ? 85 VAL A N 1 + ATOM 660 C CA . VAL A 1 85 . . 8.028 19.738 34.006 1 9.5 ? ? ? ? ? ? 85 VAL A CA 1 + ATOM 661 C C . VAL A 1 85 . . 7.344 18.878 35.082 1 9.74 ? ? ? ? ? ? 85 VAL A C 1 + ATOM 662 O O . VAL A 1 85 . . 6.68 19.404 35.985 1 9.28 ? ? ? ? ? ? 85 VAL A O 1 + ATOM 663 C CB . VAL A 1 85 . . 9.384 20.291 34.598 1 8.89 ? ? ? ? ? ? 85 VAL A CB 1 + ATOM 664 C CG1 . VAL A 1 85 . . 10.327 19.14 34.97 1 8.2 ? ? ? ? ? ? 85 VAL A CG1 1 + ATOM 665 C CG2 . VAL A 1 85 . . 10.062 21.227 33.612 1 8.48 ? ? ? ? ? ? 85 VAL A CG2 1 + ATOM 666 N N . LYS A 1 86 . . 7.504 17.563 34.971 1 9.96 ? ? ? ? ? ? 86 LYS A N 1 + ATOM 667 C CA . LYS A 1 86 . . 6.946 16.621 35.945 1 11.92 ? ? ? ? ? ? 86 LYS A CA 1 + ATOM 668 C C . LYS A 1 86 . . 8.003 15.558 36.247 1 11.88 ? ? ? ? ? ? 86 LYS A C 1 + ATOM 669 O O . LYS A 1 86 . . 8.917 15.34 35.453 1 11 ? ? ? ? ? ? 86 LYS A O 1 + ATOM 670 C CB . LYS A 1 86 . . 5.7 15.911 35.385 1 12.4 ? ? ? ? ? ? 86 LYS A CB 1 + ATOM 671 C CG . LYS A 1 86 . . 4.538 16.819 35.058 1 16.01 ? ? ? ? ? ? 86 LYS A CG 1 + ATOM 672 C CD . LYS A 1 86 . . 3.333 16.017 34.559 1 21.36 ? ? ? ? ? ? 86 LYS A CD 1 + ATOM 673 C CE . LYS A 1 86 . . 2.14 16.939 34.345 1 23.23 ? ? ? ? ? ? 86 LYS A CE 1 + ATOM 674 N NZ . LYS A 1 86 . . 0.919 16.212 33.929 1 28.41 ? ? ? ? ? ? 86 LYS A NZ 1 + ATOM 675 N N . TRP A 1 87 . . 7.868 14.889 37.386 1 10.75 ? ? ? ? ? ? 87 TRP A N 1 + ATOM 676 C CA . TRP A 1 87 . . 8.775 13.811 37.738 1 9.53 ? ? ? ? ? ? 87 TRP A CA 1 + ATOM 677 C C . TRP A 1 87 . . 8.238 12.559 37.052 1 9.89 ? ? ? ? ? ? 87 TRP A C 1 + ATOM 678 O O . TRP A 1 87 . . 7.144 12.107 37.37 1 11.8 ? ? ? ? ? ? 87 TRP A O 1 + ATOM 679 C CB . TRP A 1 87 . . 8.791 13.569 39.268 1 8.76 ? ? ? ? ? ? 87 TRP A CB 1 + ATOM 680 C CG . TRP A 1 87 . . 9.494 14.641 40.062 1 8.86 ? ? ? ? ? ? 87 TRP A CG 1 + ATOM 681 C CD1 . TRP A 1 87 . . 8.923 15.525 40.939 1 8.8 ? ? ? ? ? ? 87 TRP A CD1 1 + ATOM 682 C CD2 . TRP A 1 87 . . 10.889 14.99 39.992 1 9.42 ? ? ? ? ? ? 87 TRP A CD2 1 + ATOM 683 N NE1 . TRP A 1 87 . . 9.872 16.41 41.4 1 8.01 ? ? ? ? ? ? 87 TRP A NE1 1 + ATOM 684 C CE2 . TRP A 1 87 . . 11.086 16.103 40.835 1 10.85 ? ? ? ? ? ? 87 TRP A CE2 1 + ATOM 685 C CE3 . TRP A 1 87 . . 11.985 14.475 39.283 1 9.6 ? ? ? ? ? ? 87 TRP A CE3 1 + ATOM 686 C CZ2 . TRP A 1 87 . . 12.34 16.716 40.994 1 11.45 ? ? ? ? ? ? 87 TRP A CZ2 1 + ATOM 687 C CZ3 . TRP A 1 87 . . 13.23 15.084 39.438 1 10.72 ? ? ? ? ? ? 87 TRP A CZ3 1 + ATOM 688 C CH2 . TRP A 1 87 . . 13.395 16.192 40.289 1 11.78 ? ? ? ? ? ? 87 TRP A CH2 1 + ATOM 689 N N . GLU A 1 88 . . 8.954 12.04 36.064 1 9.93 ? ? ? ? ? ? 88 GLU A N 1 + ATOM 690 C CA . GLU A 1 88 . . 8.526 10.807 35.416 1 11.3 ? ? ? ? ? ? 88 GLU A CA 1 + ATOM 691 C C . GLU A 1 88 . . 8.826 9.726 36.448 1 11.75 ? ? ? ? ? ? 88 GLU A C 1 + ATOM 692 O O . GLU A 1 88 . . 8.068 8.784 36.623 1 12.78 ? ? ? ? ? ? 88 GLU A O 1 + ATOM 693 C CB . GLU A 1 88 . . 9.337 10.541 34.156 1 13.5 ? ? ? ? ? ? 88 GLU A CB 1 + ATOM 694 C CG . GLU A 1 88 . . 8.917 9.261 33.454 1 18.67 ? ? ? ? ? ? 88 GLU A CG 1 + ATOM 695 C CD . GLU A 1 88 . . 9.756 8.958 32.226 1 23.49 ? ? ? ? ? ? 88 GLU A CD 1 + ATOM 696 O OE1 . GLU A 1 88 . . 9.581 9.65 31.205 1 26.53 ? ? ? ? ? ? 88 GLU A OE1 1 + ATOM 697 O OE2 . GLU A 1 88 . . 10.587 8.025 32.276 1 26.54 ? ? ? ? ? ? 88 GLU A OE2 1 + ATOM 698 N N . SER A 1 89 . . 9.972 9.87 37.103 1 11.49 ? ? ? ? ? ? 89 SER A N 1 + ATOM 699 C CA . SER A 1 89 . . 10.402 8.954 38.158 1 11.1 ? ? ? ? ? ? 89 SER A CA 1 + ATOM 700 C C . SER A 1 89 . . 11.206 9.776 39.163 1 11.14 ? ? ? ? ? ? 89 SER A C 1 + ATOM 701 O O . SER A 1 89 . . 11.397 10.983 38.979 1 9.92 ? ? ? ? ? ? 89 SER A O 1 + ATOM 702 C CB . SER A 1 89 . . 11.221 7.778 37.604 1 12.43 ? ? ? ? ? ? 89 SER A CB 1 + ATOM 703 O OG . SER A 1 89 . . 12.396 8.215 36.947 1 14.39 ? ? ? ? ? ? 89 SER A OG 1 + ATOM 704 N N . GLU A 1 90 . . 11.674 9.13 40.227 1 10.17 ? ? ? ? ? ? 90 GLU A N 1 + ATOM 705 C CA . GLU A 1 90 . . 12.433 9.826 41.254 1 10.83 ? ? ? ? ? ? 90 GLU A CA 1 + ATOM 706 C C . GLU A 1 90 . . 13.657 10.629 40.772 1 9.86 ? ? ? ? ? ? 90 GLU A C 1 + ATOM 707 O O . GLU A 1 90 . . 13.932 11.715 41.289 1 10.3 ? ? ? ? ? ? 90 GLU A O 1 + ATOM 708 C CB . GLU A 1 90 . . 12.858 8.846 42.348 1 11.92 ? ? ? ? ? ? 90 GLU A CB 1 + ATOM 709 C CG . GLU A 1 90 . . 13.536 9.572 43.487 1 16.53 ? ? ? ? ? ? 90 GLU A CG 1 + ATOM 710 C CD . GLU A 1 90 . . 13.912 8.671 44.644 1 19.8 ? ? ? ? ? ? 90 GLU A CD 1 + ATOM 711 O OE1 . GLU A 1 90 . . 14.122 7.464 44.426 1 21.18 ? ? ? ? ? ? 90 GLU A OE1 1 + ATOM 712 O OE2 . GLU A 1 90 . . 14.012 9.187 45.774 1 22.91 ? ? ? ? ? ? 90 GLU A OE2 1 + ATOM 713 N N . ASN A 1 91 . . 14.376 10.102 39.783 1 8.79 ? ? ? ? ? ? 91 ASN A N 1 + ATOM 714 C CA . ASN A 1 91 . . 15.578 10.767 39.274 1 10.5 ? ? ? ? ? ? 91 ASN A CA 1 + ATOM 715 C C . ASN A 1 91 . . 15.455 11.289 37.855 1 9.69 ? ? ? ? ? ? 91 ASN A C 1 + ATOM 716 O O . ASN A 1 91 . . 16.467 11.627 37.246 1 7.1 ? ? ? ? ? ? 91 ASN A O 1 + ATOM 717 C CB . ASN A 1 91 . . 16.76 9.798 39.305 1 14.33 ? ? ? ? ? ? 91 ASN A CB 1 + ATOM 718 C CG . ASN A 1 91 . . 17.064 9.307 40.693 1 17.71 ? ? ? ? ? ? 91 ASN A CG 1 + ATOM 719 O OD1 . ASN A 1 91 . . 17.445 10.087 41.56 1 20.87 ? ? ? ? ? ? 91 ASN A OD1 1 + ATOM 720 N ND2 . ASN A 1 91 . . 16.855 8.016 40.928 1 19.39 ? ? ? ? ? ? 91 ASN A ND2 1 + ATOM 721 N N . LYS A 1 92 . . 14.23 11.387 37.352 1 8.6 ? ? ? ? ? ? 92 LYS A N 1 + ATOM 722 C CA . LYS A 1 92 . . 14.016 11.835 35.981 1 8.88 ? ? ? ? ? ? 92 LYS A CA 1 + ATOM 723 C C . LYS A 1 92 . . 12.861 12.812 35.807 1 8.61 ? ? ? ? ? ? 92 LYS A C 1 + ATOM 724 O O . LYS A 1 92 . . 11.721 12.511 36.168 1 8.95 ? ? ? ? ? ? 92 LYS A O 1 + ATOM 725 C CB . LYS A 1 92 . . 13.781 10.626 35.078 1 9.1 ? ? ? ? ? ? 92 LYS A CB 1 + ATOM 726 C CG . LYS A 1 92 . . 13.566 10.996 33.618 1 11.95 ? ? ? ? ? ? 92 LYS A CG 1 + ATOM 727 C CD . LYS A 1 92 . . 13.467 9.762 32.759 1 14.04 ? ? ? ? ? ? 92 LYS A CD 1 + ATOM 728 C CE . LYS A 1 92 . . 13.333 10.124 31.299 1 16.33 ? ? ? ? ? ? 92 LYS A CE 1 + ATOM 729 N NZ . LYS A 1 92 . . 13.129 8.884 30.506 1 17.37 ? ? ? ? ? ? 92 LYS A NZ 1 + ATOM 730 N N . MET A 1 93 . . 13.172 13.988 35.268 1 7.58 ? ? ? ? ? ? 93 MET A N 1 + ATOM 731 C CA . MET A 1 93 . . 12.159 14.985 34.995 1 8.21 ? ? ? ? ? ? 93 MET A CA 1 + ATOM 732 C C . MET A 1 93 . . 11.915 15.038 33.496 1 9.18 ? ? ? ? ? ? 93 MET A C 1 + ATOM 733 O O . MET A 1 93 . . 12.833 14.838 32.69 1 7.74 ? ? ? ? ? ? 93 MET A O 1 + ATOM 734 C CB . MET A 1 93 . . 12.565 16.359 35.523 1 9.68 ? ? ? ? ? ? 93 MET A CB 1 + ATOM 735 C CG . MET A 1 93 . . 13.826 16.925 34.937 1 13.16 ? ? ? ? ? ? 93 MET A CG 1 + ATOM 736 S SD . MET A 1 93 . . 14.238 18.543 35.628 1 17.49 ? ? ? ? ? ? 93 MET A SD 1 + ATOM 737 C CE . MET A 1 93 . . 15.009 18.106 37.076 1 18.53 ? ? ? ? ? ? 93 MET A CE 1 + ATOM 738 N N . VAL A 1 94 . . 10.658 15.239 33.128 1 9.48 ? ? ? ? ? ? 94 VAL A N 1 + ATOM 739 C CA . VAL A 1 94 . . 10.266 15.334 31.726 1 9.55 ? ? ? ? ? ? 94 VAL A CA 1 + ATOM 740 C C . VAL A 1 94 . . 9.516 16.639 31.528 1 10.1 ? ? ? ? ? ? 94 VAL A C 1 + ATOM 741 O O . VAL A 1 94 . . 8.683 17.024 32.364 1 9.47 ? ? ? ? ? ? 94 VAL A O 1 + ATOM 742 C CB . VAL A 1 94 . . 9.371 14.164 31.315 1 11.05 ? ? ? ? ? ? 94 VAL A CB 1 + ATOM 743 C CG1 . VAL A 1 94 . . 8.878 14.354 29.878 1 12.88 ? ? ? ? ? ? 94 VAL A CG1 1 + ATOM 744 C CG2 . VAL A 1 94 . . 10.147 12.866 31.42 1 14 ? ? ? ? ? ? 94 VAL A CG2 1 + ATOM 745 N N . CYS A 1 95 . . 9.802 17.312 30.413 1 9.49 ? ? ? ? ? ? 95 CYS A N 1 + ATOM 746 C CA . CYS A 1 95 . . 9.169 18.582 30.094 1 8.82 ? ? ? ? ? ? 95 CYS A CA 1 + ATOM 747 C C . CYS A 1 95 . . 8.431 18.559 28.758 1 11.7 ? ? ? ? ? ? 95 CYS A C 1 + ATOM 748 O O . CYS A 1 95 . . 9.014 18.215 27.723 1 12.29 ? ? ? ? ? ? 95 CYS A O 1 + ATOM 749 C CB . CYS A 1 95 . . 10.229 19.679 30.059 1 8.79 ? ? ? ? ? ? 95 CYS A CB 1 + ATOM 750 S SG . CYS A 1 95 . . 9.62 21.322 29.69 1 10.97 ? ? ? ? ? ? 95 CYS A SG 1 + ATOM 751 N N . GLU A 1 96 . . 7.149 18.902 28.791 1 10.87 ? ? ? ? ? ? 96 GLU A N 1 + ATOM 752 C CA . GLU A 1 96 . . 6.342 18.962 27.587 1 14.78 ? ? ? ? ? ? 96 GLU A CA 1 + ATOM 753 C C . GLU A 1 96 . . 6.267 20.439 27.182 1 13.83 ? ? ? ? ? ? 96 GLU A C 1 + ATOM 754 O O . GLU A 1 96 . . 6.044 21.311 28.03 1 12.79 ? ? ? ? ? ? 96 GLU A O 1 + ATOM 755 C CB . GLU A 1 96 . . 4.957 18.397 27.885 1 20.21 ? ? ? ? ? ? 96 GLU A CB 1 + ATOM 756 C CG . GLU A 1 96 . . 3.981 18.432 26.726 1 32.46 ? ? ? ? ? ? 96 GLU A CG 1 + ATOM 757 C CD . GLU A 1 96 . . 2.646 17.765 27.065 1 38.97 ? ? ? ? ? ? 96 GLU A CD 1 + ATOM 758 O OE1 . GLU A 1 96 . . 2.053 18.108 28.128 1 42.61 ? ? ? ? ? ? 96 GLU A OE1 1 + ATOM 759 O OE2 . GLU A 1 96 . . 2.201 16.892 26.271 1 42.17 ? ? ? ? ? ? 96 GLU A OE2 1 + ATOM 760 N N . GLN A 1 97 . . 6.513 20.725 25.903 1 13.39 ? ? ? ? ? ? 97 GLN A N 1 + ATOM 761 C CA . GLN A 1 97 . . 6.489 22.1 25.402 1 13.55 ? ? ? ? ? ? 97 GLN A CA 1 + ATOM 762 C C . GLN A 1 97 . . 5.357 22.334 24.4 1 15.88 ? ? ? ? ? ? 97 GLN A C 1 + ATOM 763 O O . GLN A 1 97 . . 5.013 21.455 23.591 1 16.25 ? ? ? ? ? ? 97 GLN A O 1 + ATOM 764 C CB . GLN A 1 97 . . 7.823 22.465 24.747 1 12.2 ? ? ? ? ? ? 97 GLN A CB 1 + ATOM 765 C CG . GLN A 1 97 . . 9.033 22.324 25.65 1 12.55 ? ? ? ? ? ? 97 GLN A CG 1 + ATOM 766 C CD . GLN A 1 97 . . 10.321 22.613 24.927 1 14.2 ? ? ? ? ? ? 97 GLN A CD 1 + ATOM 767 O OE1 . GLN A 1 97 . . 10.478 22.288 23.749 1 12.94 ? ? ? ? ? ? 97 GLN A OE1 1 + ATOM 768 N NE2 . GLN A 1 97 . . 11.26 23.235 25.627 1 14.75 ? ? ? ? ? ? 97 GLN A NE2 1 + ATOM 769 N N . LYS A 1 98 . . 4.801 23.541 24.45 1 17.3 ? ? ? ? ? ? 98 LYS A N 1 + ATOM 770 C CA . LYS A 1 98 . . 3.696 23.952 23.582 1 19.78 ? ? ? ? ? ? 98 LYS A CA 1 + ATOM 771 C C . LYS A 1 98 . . 3.99 25.34 23.019 1 18.56 ? ? ? ? ? ? 98 LYS A C 1 + ATOM 772 O O . LYS A 1 98 . . 4.162 26.293 23.771 1 17.7 ? ? ? ? ? ? 98 LYS A O 1 + ATOM 773 C CB . LYS A 1 98 . . 2.389 23.953 24.389 1 23.3 ? ? ? ? ? ? 98 LYS A CB 1 + ATOM 774 C CG . LYS A 1 98 . . 1.294 24.857 23.867 1 30.94 ? ? ? ? ? ? 98 LYS A CG 1 + ATOM 775 C CD . LYS A 1 98 . . 0.21 25.047 24.934 1 37.1 ? ? ? ? ? ? 98 LYS A CD 1 + ATOM 776 C CE . LYS A 1 98 . . -0.849 26.072 24.52 1 39.73 ? ? ? ? ? ? 98 LYS A CE 1 + ATOM 777 N NZ . LYS A 1 98 . . -0.326 27.476 24.541 1 42.46 ? ? ? ? ? ? 98 LYS A NZ 1 + ATOM 778 N N . LEU A 1 99 . . 4.073 25.445 21.696 1 19.35 ? ? ? ? ? ? 99 LEU A N 1 + ATOM 779 C CA . LEU A 1 99 . . 4.357 26.721 21.041 1 21.32 ? ? ? ? ? ? 99 LEU A CA 1 + ATOM 780 C C . LEU A 1 99 . . 3.307 27.77 21.351 1 22.86 ? ? ? ? ? ? 99 LEU A C 1 + ATOM 781 O O . LEU A 1 99 . . 2.108 27.496 21.261 1 23.41 ? ? ? ? ? ? 99 LEU A O 1 + ATOM 782 C CB . LEU A 1 99 . . 4.466 26.542 19.526 1 22.09 ? ? ? ? ? ? 99 LEU A CB 1 + ATOM 783 C CG . LEU A 1 99 . . 5.692 25.792 18.997 1 22.72 ? ? ? ? ? ? 99 LEU A CG 1 + ATOM 784 C CD1 . LEU A 1 99 . . 5.585 25.639 17.49 1 23.04 ? ? ? ? ? ? 99 LEU A CD1 1 + ATOM 785 C CD2 . LEU A 1 99 . . 6.951 26.548 19.372 1 23.61 ? ? ? ? ? ? 99 LEU A CD2 1 + ATOM 786 N N . LEU A 1 100 . . 3.767 28.962 21.722 1 24.11 ? ? ? ? ? ? 100 LEU A N 1 + ATOM 787 C CA . LEU A 1 100 . . 2.879 30.07 22.051 1 27.59 ? ? ? ? ? ? 100 LEU A CA 1 + ATOM 788 C C . LEU A 1 100 . . 2.13 30.545 20.815 1 30.94 ? ? ? ? ? ? 100 LEU A C 1 + ATOM 789 O O . LEU A 1 100 . . 0.951 30.908 20.877 1 31.34 ? ? ? ? ? ? 100 LEU A O 1 + ATOM 790 C CB . LEU A 1 100 . . 3.68 31.227 22.64 1 25.5 ? ? ? ? ? ? 100 LEU A CB 1 + ATOM 791 C CG . LEU A 1 100 . . 4.254 30.947 24.02 1 24.8 ? ? ? ? ? ? 100 LEU A CG 1 + ATOM 792 C CD1 . LEU A 1 100 . . 4.96 32.171 24.542 1 26.59 ? ? ? ? ? ? 100 LEU A CD1 1 + ATOM 793 C CD2 . LEU A 1 100 . . 3.141 30.554 24.935 1 24.8 ? ? ? ? ? ? 100 LEU A CD2 1 + ATOM 794 N N . LYS A 1 101 . . 2.835 30.531 19.689 1 34.6 ? ? ? ? ? ? 101 LYS A N 1 + ATOM 795 C CA . LYS A 1 101 . . 2.282 30.961 18.413 1 37.81 ? ? ? ? ? ? 101 LYS A CA 1 + ATOM 796 C C . LYS A 1 101 . . 2.847 30.088 17.292 1 37.39 ? ? ? ? ? ? 101 LYS A C 1 + ATOM 797 O O . LYS A 1 101 . . 4.019 29.687 17.319 1 37.22 ? ? ? ? ? ? 101 LYS A O 1 + ATOM 798 C CB . LYS A 1 101 . . 2.653 32.429 18.147 1 40.57 ? ? ? ? ? ? 101 LYS A CB 1 + ATOM 799 C CG . LYS A 1 101 . . 2.182 33.426 19.212 1 45.13 ? ? ? ? ? ? 101 LYS A CG 1 + ATOM 800 C CD . LYS A 1 101 . . 2.955 34.741 19.125 1 48.57 ? ? ? ? ? ? 101 LYS A CD 1 + ATOM 801 C CE . LYS A 1 101 . . 4.479 34.527 19.248 1 51.31 ? ? ? ? ? ? 101 LYS A CE 1 + ATOM 802 N NZ . LYS A 1 101 . . 4.917 33.952 20.559 1 51.14 ? ? ? ? ? ? 101 LYS A NZ 1 + ATOM 803 N N . GLY A 1 102 . . 1.997 29.786 16.318 1 37.21 ? ? ? ? ? ? 102 GLY A N 1 + ATOM 804 C CA . GLY A 1 102 . . 2.423 28.993 15.184 1 36.82 ? ? ? ? ? ? 102 GLY A CA 1 + ATOM 805 C C . GLY A 1 102 . . 2.333 27.494 15.344 1 36.36 ? ? ? ? ? ? 102 GLY A C 1 + ATOM 806 O O . GLY A 1 102 . . 1.69 26.977 16.265 1 35.74 ? ? ? ? ? ? 102 GLY A O 1 + ATOM 807 N N . GLU A 1 103 . . 2.954 26.803 14.395 1 35.74 ? ? ? ? ? ? 103 GLU A N 1 + ATOM 808 C CA . GLU A 1 103 . . 2.988 25.348 14.377 1 35.5 ? ? ? ? ? ? 103 GLU A CA 1 + ATOM 809 C C . GLU A 1 103 . . 4.418 24.88 14.14 1 31.92 ? ? ? ? ? ? 103 GLU A C 1 + ATOM 810 O O . GLU A 1 103 . . 5.281 25.654 13.723 1 31.61 ? ? ? ? ? ? 103 GLU A O 1 + ATOM 811 C CB . GLU A 1 103 . . 2.077 24.784 13.274 1 39.37 ? ? ? ? ? ? 103 GLU A CB 1 + ATOM 812 C CG . GLU A 1 103 . . 0.652 24.422 13.712 1 45.52 ? ? ? ? ? ? 103 GLU A CG 1 + ATOM 813 C CD . GLU A 1 103 . . -0.383 25.503 13.395 1 50.23 ? ? ? ? ? ? 103 GLU A CD 1 + ATOM 814 O OE1 . GLU A 1 103 . . -0.13 26.346 12.499 1 53.12 ? ? ? ? ? ? 103 GLU A OE1 1 + ATOM 815 O OE2 . GLU A 1 103 . . -1.464 25.5 14.036 1 52.16 ? ? ? ? ? ? 103 GLU A OE2 1 + ATOM 816 N N . GLY A 1 104 . . 4.653 23.604 14.414 1 28.97 ? ? ? ? ? ? 104 GLY A N 1 + ATOM 817 C CA . GLY A 1 104 . . 5.967 23.024 14.231 1 25.41 ? ? ? ? ? ? 104 GLY A CA 1 + ATOM 818 C C . GLY A 1 104 . . 6.012 21.648 14.863 1 22.09 ? ? ? ? ? ? 104 GLY A C 1 + ATOM 819 O O . GLY A 1 104 . . 4.987 21.16 15.347 1 21.89 ? ? ? ? ? ? 104 GLY A O 1 + ATOM 820 N N . PRO A 1 105 . . 7.176 20.976 14.832 1 19.5 ? ? ? ? ? ? 105 PRO A N 1 + ATOM 821 C CA . PRO A 1 105 . . 7.338 19.64 15.418 1 17.92 ? ? ? ? ? ? 105 PRO A CA 1 + ATOM 822 C C . PRO A 1 105 . . 7.02 19.664 16.914 1 15.61 ? ? ? ? ? ? 105 PRO A C 1 + ATOM 823 O O . PRO A 1 105 . . 7.17 20.696 17.567 1 14.42 ? ? ? ? ? ? 105 PRO A O 1 + ATOM 824 C CB . PRO A 1 105 . . 8.828 19.348 15.202 1 18.86 ? ? ? ? ? ? 105 PRO A CB 1 + ATOM 825 C CG . PRO A 1 105 . . 9.188 20.164 14.005 1 18.76 ? ? ? ? ? ? 105 PRO A CG 1 + ATOM 826 C CD . PRO A 1 105 . . 8.423 21.44 14.199 1 18.4 ? ? ? ? ? ? 105 PRO A CD 1 + ATOM 827 N N . LYS A 1 106 . . 6.552 18.541 17.444 1 16.02 ? ? ? ? ? ? 106 LYS A N 1 + ATOM 828 C CA . LYS A 1 106 . . 6.255 18.453 18.868 1 16.93 ? ? ? ? ? ? 106 LYS A CA 1 + ATOM 829 C C . LYS A 1 106 . . 7.609 18.305 19.554 1 15.49 ? ? ? ? ? ? 106 LYS A C 1 + ATOM 830 O O . LYS A 1 106 . . 8.397 17.437 19.183 1 14.76 ? ? ? ? ? ? 106 LYS A O 1 + ATOM 831 C CB . LYS A 1 106 . . 5.387 17.229 19.174 1 20.98 ? ? ? ? ? ? 106 LYS A CB 1 + ATOM 832 C CG . LYS A 1 106 . . 5.015 17.097 20.662 1 27.98 ? ? ? ? ? ? 106 LYS A CG 1 + ATOM 833 C CD . LYS A 1 106 . . 4.463 18.433 21.229 1 33.23 ? ? ? ? ? ? 106 LYS A CD 1 + ATOM 834 C CE . LYS A 1 106 . . 4.25 18.417 22.764 1 35.21 ? ? ? ? ? ? 106 LYS A CE 1 + ATOM 835 N NZ . LYS A 1 106 . . 5.519 18.251 23.566 1 33.75 ? ? ? ? ? ? 106 LYS A NZ 1 + ATOM 836 N N . THR A 1 107 . . 7.907 19.167 20.515 1 13.91 ? ? ? ? ? ? 107 THR A N 1 + ATOM 837 C CA . THR A 1 107 . . 9.203 19.086 21.19 1 12.14 ? ? ? ? ? ? 107 THR A CA 1 + ATOM 838 C C . THR A 1 107 . . 9.083 18.819 22.681 1 11.66 ? ? ? ? ? ? 107 THR A C 1 + ATOM 839 O O . THR A 1 107 . . 8.061 19.12 23.295 1 10.59 ? ? ? ? ? ? 107 THR A O 1 + ATOM 840 C CB . THR A 1 107 . . 10.012 20.382 21.016 1 12.37 ? ? ? ? ? ? 107 THR A CB 1 + ATOM 841 O OG1 . THR A 1 107 . . 9.263 21.48 21.547 1 12.36 ? ? ? ? ? ? 107 THR A OG1 1 + ATOM 842 C CG2 . THR A 1 107 . . 10.327 20.643 19.544 1 12.62 ? ? ? ? ? ? 107 THR A CG2 1 + ATOM 843 N N . SER A 1 108 . . 10.14 18.249 23.25 1 10.16 ? ? ? ? ? ? 108 SER A N 1 + ATOM 844 C CA . SER A 1 108 . . 10.192 17.975 24.681 1 9.98 ? ? ? ? ? ? 108 SER A CA 1 + ATOM 845 C C . SER A 1 108 . . 11.649 17.774 25.081 1 9.9 ? ? ? ? ? ? 108 SER A C 1 + ATOM 846 O O . SER A 1 108 . . 12.549 17.774 24.227 1 8.48 ? ? ? ? ? ? 108 SER A O 1 + ATOM 847 C CB . SER A 1 108 . . 9.37 16.729 25.024 1 9.84 ? ? ? ? ? ? 108 SER A CB 1 + ATOM 848 O OG . SER A 1 108 . . 9.844 15.601 24.313 1 13.87 ? ? ? ? ? ? 108 SER A OG 1 + ATOM 849 N N . TRP A 1 109 . . 11.89 17.708 26.386 1 7.96 ? ? ? ? ? ? 109 TRP A N 1 + ATOM 850 C CA . TRP A 1 109 . . 13.233 17.446 26.894 1 7.85 ? ? ? ? ? ? 109 TRP A CA 1 + ATOM 851 C C . TRP A 1 109 . . 13.109 16.693 28.209 1 7.56 ? ? ? ? ? ? 109 TRP A C 1 + ATOM 852 O O . TRP A 1 109 . . 12.053 16.728 28.837 1 8.14 ? ? ? ? ? ? 109 TRP A O 1 + ATOM 853 C CB . TRP A 1 109 . . 14.094 18.722 27.051 1 8.25 ? ? ? ? ? ? 109 TRP A CB 1 + ATOM 854 C CG . TRP A 1 109 . . 13.627 19.829 28.007 1 8.07 ? ? ? ? ? ? 109 TRP A CG 1 + ATOM 855 C CD1 . TRP A 1 109 . . 13.12 21.046 27.648 1 9.28 ? ? ? ? ? ? 109 TRP A CD1 1 + ATOM 856 C CD2 . TRP A 1 109 . . 13.745 19.865 29.45 1 9.31 ? ? ? ? ? ? 109 TRP A CD2 1 + ATOM 857 N NE1 . TRP A 1 109 . . 12.929 21.836 28.76 1 9.69 ? ? ? ? ? ? 109 TRP A NE1 1 + ATOM 858 C CE2 . TRP A 1 109 . . 13.306 21.136 29.878 1 9.04 ? ? ? ? ? ? 109 TRP A CE2 1 + ATOM 859 C CE3 . TRP A 1 109 . . 14.186 18.939 30.416 1 9.92 ? ? ? ? ? ? 109 TRP A CE3 1 + ATOM 860 C CZ2 . TRP A 1 109 . . 13.286 21.515 31.228 1 9.72 ? ? ? ? ? ? 109 TRP A CZ2 1 + ATOM 861 C CZ3 . TRP A 1 109 . . 14.163 19.316 31.758 1 10.25 ? ? ? ? ? ? 109 TRP A CZ3 1 + ATOM 862 C CH2 . TRP A 1 109 . . 13.717 20.593 32.149 1 10.11 ? ? ? ? ? ? 109 TRP A CH2 1 + ATOM 863 N N . THR A 1 110 . . 14.136 15.924 28.549 1 7.39 ? ? ? ? ? ? 110 THR A N 1 + ATOM 864 C CA . THR A 1 110 . . 14.168 15.176 29.808 1 6.23 ? ? ? ? ? ? 110 THR A CA 1 + ATOM 865 C C . THR A 1 110 . . 15.577 15.334 30.395 1 7.4 ? ? ? ? ? ? 110 THR A C 1 + ATOM 866 O O . THR A 1 110 . . 16.558 15.563 29.652 1 6.43 ? ? ? ? ? ? 110 THR A O 1 + ATOM 867 C CB . THR A 1 110 . . 13.887 13.633 29.626 1 7.17 ? ? ? ? ? ? 110 THR A CB 1 + ATOM 868 O OG1 . THR A 1 110 . . 15 13.002 28.973 1 7.49 ? ? ? ? ? ? 110 THR A OG1 1 + ATOM 869 C CG2 . THR A 1 110 . . 12.616 13.377 28.803 1 6.64 ? ? ? ? ? ? 110 THR A CG2 1 + ATOM 870 N N . ARG A 1 111 . . 15.669 15.293 31.727 1 6.72 ? ? ? ? ? ? 111 ARG A N 1 + ATOM 871 C CA . ARG A 1 111 . . 16.966 15.356 32.425 1 6.27 ? ? ? ? ? ? 111 ARG A CA 1 + ATOM 872 C C . ARG A 1 111 . . 16.924 14.287 33.483 1 7.89 ? ? ? ? ? ? 111 ARG A C 1 + ATOM 873 O O . ARG A 1 111 . . 15.928 14.156 34.193 1 8.35 ? ? ? ? ? ? 111 ARG A O 1 + ATOM 874 C CB . ARG A 1 111 . . 17.24 16.722 33.068 1 6.2 ? ? ? ? ? ? 111 ARG A CB 1 + ATOM 875 C CG . ARG A 1 111 . . 17.703 17.765 32.06 1 7.38 ? ? ? ? ? ? 111 ARG A CG 1 + ATOM 876 C CD . ARG A 1 111 . . 18.1 19.072 32.727 1 8.7 ? ? ? ? ? ? 111 ARG A CD 1 + ATOM 877 N NE . ARG A 1 111 . . 18.783 19.965 31.784 1 9.83 ? ? ? ? ? ? 111 ARG A NE 1 + ATOM 878 C CZ . ARG A 1 111 . . 18.158 20.804 30.963 1 10.23 ? ? ? ? ? ? 111 ARG A CZ 1 + ATOM 879 N NH1 . ARG A 1 111 . . 16.84 20.869 30.966 1 10.89 ? ? ? ? ? ? 111 ARG A NH1 1 + ATOM 880 N NH2 . ARG A 1 111 . . 18.847 21.59 30.144 1 11.56 ? ? ? ? ? ? 111 ARG A NH2 1 + ATOM 881 N N . GLU A 1 112 . . 17.957 13.464 33.534 1 7.64 ? ? ? ? ? ? 112 GLU A N 1 + ATOM 882 C CA . GLU A 1 112 . . 17.977 12.402 34.527 1 10.31 ? ? ? ? ? ? 112 GLU A CA 1 + ATOM 883 C C . GLU A 1 112 . . 19.356 12.142 35.113 1 9.93 ? ? ? ? ? ? 112 GLU A C 1 + ATOM 884 O O . GLU A 1 112 . . 20.367 12.273 34.425 1 7.92 ? ? ? ? ? ? 112 GLU A O 1 + ATOM 885 C CB . GLU A 1 112 . . 17.401 11.118 33.94 1 14.05 ? ? ? ? ? ? 112 GLU A CB 1 + ATOM 886 C CG . GLU A 1 112 . . 18.213 10.489 32.836 1 20.37 ? ? ? ? ? ? 112 GLU A CG 1 + ATOM 887 C CD . GLU A 1 112 . . 17.484 9.325 32.177 1 25.09 ? ? ? ? ? ? 112 GLU A CD 1 + ATOM 888 O OE1 . GLU A 1 112 . . 17.223 8.308 32.883 1 22.36 ? ? ? ? ? ? 112 GLU A OE1 1 + ATOM 889 O OE2 . GLU A 1 112 . . 17.175 9.443 30.955 1 25.1 ? ? ? ? ? ? 112 GLU A OE2 1 + ATOM 890 N N . LEU A 1 113 . . 19.387 11.816 36.401 1 8.96 ? ? ? ? ? ? 113 LEU A N 1 + ATOM 891 C CA . LEU A 1 113 . . 20.634 11.503 37.091 1 12.04 ? ? ? ? ? ? 113 LEU A CA 1 + ATOM 892 C C . LEU A 1 113 . . 20.789 9.991 37.081 1 12.06 ? ? ? ? ? ? 113 LEU A C 1 + ATOM 893 O O . LEU A 1 113 . . 19.906 9.27 37.559 1 12.08 ? ? ? ? ? ? 113 LEU A O 1 + ATOM 894 C CB . LEU A 1 113 . . 20.575 11.983 38.532 1 14.38 ? ? ? ? ? ? 113 LEU A CB 1 + ATOM 895 C CG . LEU A 1 113 . . 20.768 13.465 38.799 1 17.46 ? ? ? ? ? ? 113 LEU A CG 1 + ATOM 896 C CD1 . LEU A 1 113 . . 20.709 13.656 40.298 1 19.61 ? ? ? ? ? ? 113 LEU A CD1 1 + ATOM 897 C CD2 . LEU A 1 113 . . 22.128 13.945 38.266 1 18.46 ? ? ? ? ? ? 113 LEU A CD2 1 + ATOM 898 N N . THR A 1 114 . . 21.895 9.502 36.535 1 11.06 ? ? ? ? ? ? 114 THR A N 1 + ATOM 899 C CA . THR A 1 114 . . 22.11 8.062 36.452 1 11.74 ? ? ? ? ? ? 114 THR A CA 1 + ATOM 900 C C . THR A 1 114 . . 22.816 7.522 37.686 1 11.41 ? ? ? ? ? ? 114 THR A C 1 + ATOM 901 O O . THR A 1 114 . . 23.327 8.282 38.501 1 11.47 ? ? ? ? ? ? 114 THR A O 1 + ATOM 902 C CB . THR A 1 114 . . 22.894 7.7 35.188 1 12.89 ? ? ? ? ? ? 114 THR A CB 1 + ATOM 903 O OG1 . THR A 1 114 . . 24.109 8.451 35.164 1 15.5 ? ? ? ? ? ? 114 THR A OG1 1 + ATOM 904 C CG2 . THR A 1 114 . . 22.075 8.037 33.951 1 14.75 ? ? ? ? ? ? 114 THR A CG2 1 + ATOM 905 N N . ASN A 1 115 . . 22.834 6.202 37.808 1 13.23 ? ? ? ? ? ? 115 ASN A N 1 + ATOM 906 C CA . ASN A 1 115 . . 23.441 5.538 38.951 1 16.19 ? ? ? ? ? ? 115 ASN A CA 1 + ATOM 907 C C . ASN A 1 115 . . 24.93 5.761 39.139 1 14.24 ? ? ? ? ? ? 115 ASN A C 1 + ATOM 908 O O . ASN A 1 115 . . 25.432 5.626 40.256 1 14.74 ? ? ? ? ? ? 115 ASN A O 1 + ATOM 909 C CB . ASN A 1 115 . . 23.123 4.047 38.918 1 21.89 ? ? ? ? ? ? 115 ASN A CB 1 + ATOM 910 C CG . ASN A 1 115 . . 21.703 3.754 39.357 1 29.77 ? ? ? ? ? ? 115 ASN A CG 1 + ATOM 911 O OD1 . ASN A 1 115 . . 20.955 3.046 38.669 1 34.83 ? ? ? ? ? ? 115 ASN A OD1 1 + ATOM 912 N ND2 . ASN A 1 115 . . 21.313 4.31 40.516 1 32.9 ? ? ? ? ? ? 115 ASN A ND2 1 + ATOM 913 N N . ASP A 1 116 . . 25.626 6.095 38.055 1 12.05 ? ? ? ? ? ? 116 ASP A N 1 + ATOM 914 C CA . ASP A 1 116 . . 27.061 6.364 38.094 1 11.99 ? ? ? ? ? ? 116 ASP A CA 1 + ATOM 915 C C . ASP A 1 116 . . 27.424 7.821 38.397 1 11.45 ? ? ? ? ? ? 116 ASP A C 1 + ATOM 916 O O . ASP A 1 116 . . 28.592 8.184 38.393 1 12.23 ? ? ? ? ? ? 116 ASP A O 1 + ATOM 917 C CB . ASP A 1 116 . . 27.764 5.875 36.806 1 13.89 ? ? ? ? ? ? 116 ASP A CB 1 + ATOM 918 C CG . ASP A 1 116 . . 27.177 6.474 35.512 1 16.58 ? ? ? ? ? ? 116 ASP A CG 1 + ATOM 919 O OD1 . ASP A 1 116 . . 26.263 7.303 35.569 1 19.66 ? ? ? ? ? ? 116 ASP A OD1 1 + ATOM 920 O OD2 . ASP A 1 116 . . 27.651 6.113 34.422 1 20.14 ? ? ? ? ? ? 116 ASP A OD2 1 + ATOM 921 N N . GLY A 1 117 . . 26.42 8.647 38.675 1 10.58 ? ? ? ? ? ? 117 GLY A N 1 + ATOM 922 C CA . GLY A 1 117 . . 26.669 10.042 38.997 1 9.83 ? ? ? ? ? ? 117 GLY A CA 1 + ATOM 923 C C . GLY A 1 117 . . 26.652 11.019 37.831 1 9.97 ? ? ? ? ? ? 117 GLY A C 1 + ATOM 924 O O . GLY A 1 117 . . 26.945 12.192 38.019 1 10.45 ? ? ? ? ? ? 117 GLY A O 1 + ATOM 925 N N . GLU A 1 118 . . 26.289 10.55 36.638 1 9.43 ? ? ? ? ? ? 118 GLU A N 1 + ATOM 926 C CA . GLU A 1 118 . . 26.242 11.413 35.458 1 7.79 ? ? ? ? ? ? 118 GLU A CA 1 + ATOM 927 C C . GLU A 1 118 . . 24.834 11.955 35.213 1 7.6 ? ? ? ? ? ? 118 GLU A C 1 + ATOM 928 O O . GLU A 1 118 . . 23.872 11.565 35.885 1 8.05 ? ? ? ? ? ? 118 GLU A O 1 + ATOM 929 C CB . GLU A 1 118 . . 26.776 10.653 34.241 1 8.86 ? ? ? ? ? ? 118 GLU A CB 1 + ATOM 930 C CG . GLU A 1 118 . . 28.227 10.234 34.427 1 9.64 ? ? ? ? ? ? 118 GLU A CG 1 + ATOM 931 C CD . GLU A 1 118 . . 28.77 9.37 33.31 1 13.39 ? ? ? ? ? ? 118 GLU A CD 1 + ATOM 932 O OE1 . GLU A 1 118 . . 28.036 9.043 32.355 1 11.9 ? ? ? ? ? ? 118 GLU A OE1 1 + ATOM 933 O OE2 . GLU A 1 118 . . 29.956 8.998 33.405 1 16.59 ? ? ? ? ? ? 118 GLU A OE2 1 + ATOM 934 N N . LEU A 1 119 . . 24.732 12.884 34.269 1 7.57 ? ? ? ? ? ? 119 LEU A N 1 + ATOM 935 C CA . LEU A 1 119 . . 23.467 13.513 33.917 1 6.94 ? ? ? ? ? ? 119 LEU A CA 1 + ATOM 936 C C . LEU A 1 119 . . 23.189 13.277 32.431 1 8.29 ? ? ? ? ? ? 119 LEU A C 1 + ATOM 937 O O . LEU A 1 119 . . 24.07 13.506 31.593 1 8.23 ? ? ? ? ? ? 119 LEU A O 1 + ATOM 938 C CB . LEU A 1 119 . . 23.556 15.023 34.184 1 7.83 ? ? ? ? ? ? 119 LEU A CB 1 + ATOM 939 C CG . LEU A 1 119 . . 22.417 15.972 33.81 1 9.54 ? ? ? ? ? ? 119 LEU A CG 1 + ATOM 940 C CD1 . LEU A 1 119 . . 21.213 15.661 34.618 1 11.05 ? ? ? ? ? ? 119 LEU A CD1 1 + ATOM 941 C CD2 . LEU A 1 119 . . 22.822 17.421 34.066 1 12.54 ? ? ? ? ? ? 119 LEU A CD2 1 + ATOM 942 N N . ILE A 1 120 . . 22.01 12.743 32.119 1 6.17 ? ? ? ? ? ? 120 ILE A N 1 + ATOM 943 C CA . ILE A 1 120 . . 21.638 12.529 30.73 1 6.22 ? ? ? ? ? ? 120 ILE A CA 1 + ATOM 944 C C . ILE A 1 120 . . 20.527 13.511 30.354 1 7.47 ? ? ? ? ? ? 120 ILE A C 1 + ATOM 945 O O . ILE A 1 120 . . 19.493 13.58 31.036 1 6.54 ? ? ? ? ? ? 120 ILE A O 1 + ATOM 946 C CB . ILE A 1 120 . . 21.103 11.118 30.485 1 7.19 ? ? ? ? ? ? 120 ILE A CB 1 + ATOM 947 C CG1 . ILE A 1 120 . . 22.171 10.07 30.801 1 8.26 ? ? ? ? ? ? 120 ILE A CG1 1 + ATOM 948 C CG2 . ILE A 1 120 . . 20.556 11.003 29.047 1 6.54 ? ? ? ? ? ? 120 ILE A CG2 1 + ATOM 949 C CD1 . ILE A 1 120 . . 21.668 8.658 30.6 1 9.35 ? ? ? ? ? ? 120 ILE A CD1 1 + ATOM 950 N N . LEU A 1 121 . . 20.771 14.301 29.306 1 6.41 ? ? ? ? ? ? 121 LEU A N 1 + ATOM 951 C CA . LEU A 1 121 . . 19.783 15.236 28.779 1 6.25 ? ? ? ? ? ? 121 LEU A CA 1 + ATOM 952 C C . LEU A 1 121 . . 19.299 14.693 27.426 1 7.41 ? ? ? ? ? ? 121 LEU A C 1 + ATOM 953 O O . LEU A 1 121 . . 20.115 14.242 26.619 1 6.01 ? ? ? ? ? ? 121 LEU A O 1 + ATOM 954 C CB . LEU A 1 121 . . 20.4 16.624 28.526 1 7.37 ? ? ? ? ? ? 121 LEU A CB 1 + ATOM 955 C CG . LEU A 1 121 . . 19.607 17.58 27.597 1 7.96 ? ? ? ? ? ? 121 LEU A CG 1 + ATOM 956 C CD1 . LEU A 1 121 . . 18.34 18.117 28.29 1 7.91 ? ? ? ? ? ? 121 LEU A CD1 1 + ATOM 957 C CD2 . LEU A 1 121 . . 20.501 18.739 27.151 1 7.96 ? ? ? ? ? ? 121 LEU A CD2 1 + ATOM 958 N N . THR A 1 122 . . 17.988 14.607 27.222 1 6.71 ? ? ? ? ? ? 122 THR A N 1 + ATOM 959 C CA . THR A 1 122 . . 17.514 14.205 25.898 1 7.8 ? ? ? ? ? ? 122 THR A CA 1 + ATOM 960 C C . THR A 1 122 . . 16.633 15.334 25.402 1 8.58 ? ? ? ? ? ? 122 THR A C 1 + ATOM 961 O O . THR A 1 122 . . 15.988 16.034 26.194 1 7.21 ? ? ? ? ? ? 122 THR A O 1 + ATOM 962 C CB . THR A 1 122 . . 16.754 12.843 25.832 1 7.51 ? ? ? ? ? ? 122 THR A CB 1 + ATOM 963 O OG1 . THR A 1 122 . . 15.422 12.992 26.313 1 9.27 ? ? ? ? ? ? 122 THR A OG1 1 + ATOM 964 C CG2 . THR A 1 122 . . 17.484 11.759 26.622 1 7.86 ? ? ? ? ? ? 122 THR A CG2 1 + ATOM 965 N N . MET A 1 123 . . 16.732 15.613 24.11 1 7.87 ? ? ? ? ? ? 123 MET A N 1 + ATOM 966 C CA . MET A 1 123 . . 15.904 16.643 23.494 1 9.22 ? ? ? ? ? ? 123 MET A CA 1 + ATOM 967 C C . MET A 1 123 . . 15.194 15.95 22.337 1 8.66 ? ? ? ? ? ? 123 MET A C 1 + ATOM 968 O O . MET A 1 123 . . 15.828 15.189 21.601 1 8.09 ? ? ? ? ? ? 123 MET A O 1 + ATOM 969 C CB . MET A 1 123 . . 16.76 17.818 23.019 1 9.37 ? ? ? ? ? ? 123 MET A CB 1 + ATOM 970 C CG . MET A 1 123 . . 17.359 18.612 24.171 1 11.81 ? ? ? ? ? ? 123 MET A CG 1 + ATOM 971 S SD . MET A 1 123 . . 18.325 20.048 23.658 1 16.59 ? ? ? ? ? ? 123 MET A SD 1 + ATOM 972 C CE . MET A 1 123 . . 19.871 19.278 23.173 1 14.1 ? ? ? ? ? ? 123 MET A CE 1 + ATOM 973 N N . THR A 1 124 . . 13.895 16.195 22.186 1 7.2 ? ? ? ? ? ? 124 THR A N 1 + ATOM 974 C CA . THR A 1 124 . . 13.133 15.534 21.134 1 9.54 ? ? ? ? ? ? 124 THR A CA 1 + ATOM 975 C C . THR A 1 124 . . 12.407 16.513 20.222 1 10.12 ? ? ? ? ? ? 124 THR A C 1 + ATOM 976 O O . THR A 1 124 . . 11.941 17.563 20.665 1 9.54 ? ? ? ? ? ? 124 THR A O 1 + ATOM 977 C CB . THR A 1 124 . . 12.073 14.552 21.756 1 10.74 ? ? ? ? ? ? 124 THR A CB 1 + ATOM 978 O OG1 . THR A 1 124 . . 12.74 13.544 22.535 1 11.99 ? ? ? ? ? ? 124 THR A OG1 1 + ATOM 979 C CG2 . THR A 1 124 . . 11.247 13.865 20.679 1 11.66 ? ? ? ? ? ? 124 THR A CG2 1 + ATOM 980 N N . ALA A 1 125 . . 12.346 16.167 18.935 1 11.06 ? ? ? ? ? ? 125 ALA A N 1 + ATOM 981 C CA . ALA A 1 125 . . 11.634 16.962 17.923 1 11.63 ? ? ? ? ? ? 125 ALA A CA 1 + ATOM 982 C C . ALA A 1 125 . . 10.981 15.878 17.078 1 13.46 ? ? ? ? ? ? 125 ALA A C 1 + ATOM 983 O O . ALA A 1 125 . . 11.669 15.144 16.352 1 13.11 ? ? ? ? ? ? 125 ALA A O 1 + ATOM 984 C CB . ALA A 1 125 . . 12.603 17.786 17.091 1 13.16 ? ? ? ? ? ? 125 ALA A CB 1 + ATOM 985 N N . ASP A 1 126 . . 9.664 15.754 17.216 1 14.63 ? ? ? ? ? ? 126 ASP A N 1 + ATOM 986 C CA . ASP A 1 126 . . 8.901 14.721 16.536 1 17.86 ? ? ? ? ? ? 126 ASP A CA 1 + ATOM 987 C C . ASP A 1 126 . . 9.512 13.364 16.905 1 18.66 ? ? ? ? ? ? 126 ASP A C 1 + ATOM 988 O O . ASP A 1 126 . . 9.519 13.006 18.08 1 19.38 ? ? ? ? ? ? 126 ASP A O 1 + ATOM 989 C CB . ASP A 1 126 . . 8.835 14.982 15.023 1 18.4 ? ? ? ? ? ? 126 ASP A CB 1 + ATOM 990 C CG . ASP A 1 126 . . 7.786 16.032 14.66 1 22.34 ? ? ? ? ? ? 126 ASP A CG 1 + ATOM 991 O OD1 . ASP A 1 126 . . 6.8 16.198 15.422 1 23.23 ? ? ? ? ? ? 126 ASP A OD1 1 + ATOM 992 O OD2 . ASP A 1 126 . . 7.94 16.702 13.621 1 24.32 ? ? ? ? ? ? 126 ASP A OD2 1 + ATOM 993 N N . ASP A 1 127 . . 10.064 12.629 15.945 1 20.19 ? ? ? ? ? ? 127 ASP A N 1 + ATOM 994 C CA . ASP A 1 127 . . 10.656 11.333 16.271 1 21.56 ? ? ? ? ? ? 127 ASP A CA 1 + ATOM 995 C C . ASP A 1 127 . . 12.175 11.279 16.416 1 18.85 ? ? ? ? ? ? 127 ASP A C 1 + ATOM 996 O O . ASP A 1 127 . . 12.732 10.219 16.657 1 20.67 ? ? ? ? ? ? 127 ASP A O 1 + ATOM 997 C CB . ASP A 1 127 . . 10.178 10.263 15.303 1 26.47 ? ? ? ? ? ? 127 ASP A CB 1 + ATOM 998 C CG . ASP A 1 127 . . 9.043 9.45 15.88 1 33.21 ? ? ? ? ? ? 127 ASP A CG 1 + ATOM 999 O OD1 . ASP A 1 127 . . 7.892 9.959 15.934 1 36.08 ? ? ? ? ? ? 127 ASP A OD1 1 + ATOM 1000 O OD2 . ASP A 1 127 . . 9.318 8.308 16.318 1 38.35 ? ? ? ? ? ? 127 ASP A OD2 1 + ATOM 1001 N N . VAL A 1 128 . . 12.836 12.418 16.281 1 15.22 ? ? ? ? ? ? 128 VAL A N 1 + ATOM 1002 C CA . VAL A 1 128 . . 14.286 12.486 16.407 1 12.83 ? ? ? ? ? ? 128 VAL A CA 1 + ATOM 1003 C C . VAL A 1 128 . . 14.681 12.843 17.835 1 11.58 ? ? ? ? ? ? 128 VAL A C 1 + ATOM 1004 O O . VAL A 1 128 . . 14.176 13.811 18.408 1 9.74 ? ? ? ? ? ? 128 VAL A O 1 + ATOM 1005 C CB . VAL A 1 128 . . 14.864 13.503 15.423 1 12.79 ? ? ? ? ? ? 128 VAL A CB 1 + ATOM 1006 C CG1 . VAL A 1 128 . . 16.338 13.757 15.706 1 12.93 ? ? ? ? ? ? 128 VAL A CG1 1 + ATOM 1007 C CG2 . VAL A 1 128 . . 14.677 12.968 14.005 1 14.3 ? ? ? ? ? ? 128 VAL A CG2 1 + ATOM 1008 N N . VAL A 1 129 . . 15.586 12.051 18.397 1 9.29 ? ? ? ? ? ? 129 VAL A N 1 + ATOM 1009 C CA . VAL A 1 129 . . 16.054 12.257 19.761 1 7.95 ? ? ? ? ? ? 129 VAL A CA 1 + ATOM 1010 C C . VAL A 1 129 . . 17.558 12.546 19.842 1 7.49 ? ? ? ? ? ? 129 VAL A C 1 + ATOM 1011 O O . VAL A 1 129 . . 18.374 11.816 19.276 1 8.73 ? ? ? ? ? ? 129 VAL A O 1 + ATOM 1012 C CB . VAL A 1 129 . . 15.764 11.007 20.617 1 9.43 ? ? ? ? ? ? 129 VAL A CB 1 + ATOM 1013 C CG1 . VAL A 1 129 . . 16.153 11.253 22.076 1 9.09 ? ? ? ? ? ? 129 VAL A CG1 1 + ATOM 1014 C CG2 . VAL A 1 129 . . 14.293 10.61 20.495 1 9.45 ? ? ? ? ? ? 129 VAL A CG2 1 + ATOM 1015 N N . CYS A 1 130 . . 17.912 13.63 20.534 1 7.54 ? ? ? ? ? ? 130 CYS A N 1 + ATOM 1016 C CA . CYS A 1 130 . . 19.305 14.01 20.756 1 6.47 ? ? ? ? ? ? 130 CYS A CA 1 + ATOM 1017 C C . CYS A 1 130 . . 19.67 13.627 22.2 1 6.61 ? ? ? ? ? ? 130 CYS A C 1 + ATOM 1018 O O . CYS A 1 130 . . 18.955 13.992 23.135 1 7.53 ? ? ? ? ? ? 130 CYS A O 1 + ATOM 1019 C CB . CYS A 1 130 . . 19.485 15.517 20.544 1 6.05 ? ? ? ? ? ? 130 CYS A CB 1 + ATOM 1020 S SG . CYS A 1 130 . . 21.063 16.183 21.077 1 8.82 ? ? ? ? ? ? 130 CYS A SG 1 + ATOM 1021 N N . THR A 1 131 . . 20.786 12.925 22.372 1 6.58 ? ? ? ? ? ? 131 THR A N 1 + ATOM 1022 C CA . THR A 1 131 . . 21.241 12.462 23.693 1 5.93 ? ? ? ? ? ? 131 THR A CA 1 + ATOM 1023 C C . THR A 1 131 . . 22.569 13.102 24.054 1 6.18 ? ? ? ? ? ? 131 THR A C 1 + ATOM 1024 O O . THR A 1 131 . . 23.528 13.003 23.294 1 5.77 ? ? ? ? ? ? 131 THR A O 1 + ATOM 1025 C CB . THR A 1 131 . . 21.419 10.914 23.699 1 6.63 ? ? ? ? ? ? 131 THR A CB 1 + ATOM 1026 O OG1 . THR A 1 131 . . 20.199 10.299 23.289 1 7.6 ? ? ? ? ? ? 131 THR A OG1 1 + ATOM 1027 C CG2 . THR A 1 131 . . 21.763 10.399 25.091 1 7.76 ? ? ? ? ? ? 131 THR A CG2 1 + ATOM 1028 N N . ARG A 1 132 . . 22.624 13.78 25.202 1 6.29 ? ? ? ? ? ? 132 ARG A N 1 + ATOM 1029 C CA . ARG A 1 132 . . 23.853 14.429 25.66 1 7.67 ? ? ? ? ? ? 132 ARG A CA 1 + ATOM 1030 C C . ARG A 1 132 . . 24.108 13.96 27.093 1 7.19 ? ? ? ? ? ? 132 ARG A C 1 + ATOM 1031 O O . ARG A 1 132 . . 23.184 13.895 27.902 1 8.65 ? ? ? ? ? ? 132 ARG A O 1 + ATOM 1032 C CB . ARG A 1 132 . . 23.719 15.957 25.621 1 9.67 ? ? ? ? ? ? 132 ARG A CB 1 + ATOM 1033 C CG . ARG A 1 132 . . 22.945 16.47 24.429 1 15.02 ? ? ? ? ? ? 132 ARG A CG 1 + ATOM 1034 C CD . ARG A 1 132 . . 23.781 17.26 23.476 1 16.8 ? ? ? ? ? ? 132 ARG A CD 1 + ATOM 1035 N NE . ARG A 1 132 . . 24.14 18.58 23.984 1 12.48 ? ? ? ? ? ? 132 ARG A NE 1 + ATOM 1036 C CZ . ARG A 1 132 . . 25.03 19.377 23.395 1 12.93 ? ? ? ? ? ? 132 ARG A CZ 1 + ATOM 1037 N NH1 . ARG A 1 132 . . 25.641 19.005 22.279 1 13.84 ? ? ? ? ? ? 132 ARG A NH1 1 + ATOM 1038 N NH2 . ARG A 1 132 . . 25.398 20.506 23.973 1 11.57 ? ? ? ? ? ? 132 ARG A NH2 1 + ATOM 1039 N N . VAL A 1 133 . . 25.359 13.633 27.397 1 5.99 ? ? ? ? ? ? 133 VAL A N 1 + ATOM 1040 C CA . VAL A 1 133 . . 25.739 13.124 28.719 1 5.92 ? ? ? ? ? ? 133 VAL A CA 1 + ATOM 1041 C C . VAL A 1 133 . . 26.773 14.055 29.345 1 5.85 ? ? ? ? ? ? 133 VAL A C 1 + ATOM 1042 O O . VAL A 1 133 . . 27.713 14.492 28.681 1 5.5 ? ? ? ? ? ? 133 VAL A O 1 + ATOM 1043 C CB . VAL A 1 133 . . 26.333 11.698 28.608 1 6.37 ? ? ? ? ? ? 133 VAL A CB 1 + ATOM 1044 C CG1 . VAL A 1 133 . . 26.609 11.12 29.988 1 7.95 ? ? ? ? ? ? 133 VAL A CG1 1 + ATOM 1045 C CG2 . VAL A 1 133 . . 25.385 10.782 27.832 1 6.46 ? ? ? ? ? ? 133 VAL A CG2 1 + ATOM 1046 N N . TYR A 1 134 . . 26.619 14.337 30.635 1 5.35 ? ? ? ? ? ? 134 TYR A N 1 + ATOM 1047 C CA . TYR A 1 134 . . 27.538 15.228 31.322 1 4.57 ? ? ? ? ? ? 134 TYR A CA 1 + ATOM 1048 C C . TYR A 1 134 . . 28.014 14.611 32.617 1 5.3 ? ? ? ? ? ? 134 TYR A C 1 + ATOM 1049 O O . TYR A 1 134 . . 27.371 13.712 33.165 1 3.92 ? ? ? ? ? ? 134 TYR A O 1 + ATOM 1050 C CB . TYR A 1 134 . . 26.846 16.55 31.686 1 6.84 ? ? ? ? ? ? 134 TYR A CB 1 + ATOM 1051 C CG . TYR A 1 134 . . 26.118 17.251 30.574 1 8.89 ? ? ? ? ? ? 134 TYR A CG 1 + ATOM 1052 C CD1 . TYR A 1 134 . . 24.901 16.762 30.122 1 10.29 ? ? ? ? ? ? 134 TYR A CD1 1 + ATOM 1053 C CD2 . TYR A 1 134 . . 26.628 18.406 29.992 1 10.49 ? ? ? ? ? ? 134 TYR A CD2 1 + ATOM 1054 C CE1 . TYR A 1 134 . . 24.212 17.386 29.133 1 13.03 ? ? ? ? ? ? 134 TYR A CE1 1 + ATOM 1055 C CE2 . TYR A 1 134 . . 25.93 19.051 28.982 1 12.15 ? ? ? ? ? ? 134 TYR A CE2 1 + ATOM 1056 C CZ . TYR A 1 134 . . 24.723 18.517 28.567 1 12.8 ? ? ? ? ? ? 134 TYR A CZ 1 + ATOM 1057 O OH . TYR A 1 134 . . 23.991 19.082 27.567 1 18.07 ? ? ? ? ? ? 134 TYR A OH 1 + ATOM 1058 N N . VAL A 1 135 . . 29.113 15.158 33.119 1 6.63 ? ? ? ? ? ? 135 VAL A N 1 + ATOM 1059 C CA . VAL A 1 135 . . 29.697 14.762 34.394 1 8.42 ? ? ? ? ? ? 135 VAL A CA 1 + ATOM 1060 C C . VAL A 1 135 . . 30.1 16.086 35.064 1 9.05 ? ? ? ? ? ? 135 VAL A C 1 + ATOM 1061 O O . VAL A 1 135 . . 30.34 17.086 34.385 1 9.02 ? ? ? ? ? ? 135 VAL A O 1 + ATOM 1062 C CB . VAL A 1 135 . . 30.925 13.815 34.204 1 8.05 ? ? ? ? ? ? 135 VAL A CB 1 + ATOM 1063 C CG1 . VAL A 1 135 . . 32.109 14.556 33.596 1 9.27 ? ? ? ? ? ? 135 VAL A CG1 1 + ATOM 1064 C CG2 . VAL A 1 135 . . 31.304 13.151 35.533 1 10.37 ? ? ? ? ? ? 135 VAL A CG2 1 + ATOM 1065 N N . ARG A 1 136 . . 30.117 16.133 36.39 1 9.57 ? ? ? ? ? ? 136 ARG A N 1 + ATOM 1066 C CA . ARG A 1 136 . . 30.498 17.375 37.04 1 10.86 ? ? ? ? ? ? 136 ARG A CA 1 + ATOM 1067 C C . ARG A 1 136 . . 31.964 17.676 36.776 1 11.68 ? ? ? ? ? ? 136 ARG A C 1 + ATOM 1068 O O . ARG A 1 136 . . 32.782 16.765 36.686 1 11.35 ? ? ? ? ? ? 136 ARG A O 1 + ATOM 1069 C CB . ARG A 1 136 . . 30.221 17.319 38.536 1 11.99 ? ? ? ? ? ? 136 ARG A CB 1 + ATOM 1070 C CG . ARG A 1 136 . . 28.746 17.454 38.885 1 13.89 ? ? ? ? ? ? 136 ARG A CG 1 + ATOM 1071 C CD . ARG A 1 136 . . 28.576 17.533 40.382 1 15.85 ? ? ? ? ? ? 136 ARG A CD 1 + ATOM 1072 N NE . ARG A 1 136 . . 27.185 17.407 40.754 1 17.08 ? ? ? ? ? ? 136 ARG A NE 1 + ATOM 1073 C CZ . ARG A 1 136 . . 26.561 16.245 40.926 1 21.69 ? ? ? ? ? ? 136 ARG A CZ 1 + ATOM 1074 N NH1 . ARG A 1 136 . . 27.217 15.102 40.754 1 23.26 ? ? ? ? ? ? 136 ARG A NH1 1 + ATOM 1075 N NH2 . ARG A 1 136 . . 25.278 16.227 41.283 1 22.6 ? ? ? ? ? ? 136 ARG A NH2 1 + ATOM 1076 N N . GLU A 1 137 . . 32.282 18.963 36.663 1 15.12 ? ? ? ? ? ? 137 GLU A N 1 + ATOM 1077 C CA . GLU A 1 137 . . 33.641 19.43 36.4 1 18 ? ? ? ? ? ? 137 GLU A CA 1 + ATOM 1078 C C . GLU A 1 137 . . 34.615 19.038 37.493 1 18.96 ? ? ? ? ? ? 137 GLU A C 1 + ATOM 1079 O O . GLU A 1 137 . . 34.221 19.175 38.659 1 17.37 ? ? ? ? ? ? 137 GLU A O 1 + ATOM 1080 C CB . GLU A 1 137 . . 33.661 20.943 36.293 1 19.89 ? ? ? ? ? ? 137 GLU A CB 1 + ATOM 1081 C CG . GLU A 1 137 . . 33.092 21.492 35.035 1 28.03 ? ? ? ? ? ? 137 GLU A CG 1 + ATOM 1082 C CD . GLU A 1 137 . . 33.469 22.953 34.865 1 33.22 ? ? ? ? ? ? 137 GLU A CD 1 + ATOM 1083 O OE1 . GLU A 1 137 . . 34.63 23.217 34.473 1 37.31 ? ? ? ? ? ? 137 GLU A OE1 1 + ATOM 1084 O OE2 . GLU A 1 137 . . 32.636 23.836 35.164 1 36.38 ? ? ? ? ? ? 137 GLU A OE2 1 + ATOM 1085 O OXT . GLU A 1 137 . . 35.776 18.68 37.173 1 22.23 ? ? ? ? ? ? 137 GLU A OXT 1 + HETATM 1086 C C1 . REA B 2 . . . 21.972 29.831 16.739 1 15.25 ? ? ? ? ? ? 200 REA A C1 1 + HETATM 1087 C C2 . REA B 2 . . . 20.921 30.524 15.841 1 15.61 ? ? ? ? ? ? 200 REA A C2 1 + HETATM 1088 C C3 . REA B 2 . . . 20.245 29.635 14.848 1 16.19 ? ? ? ? ? ? 200 REA A C3 1 + HETATM 1089 C C4 . REA B 2 . . . 19.555 28.479 15.488 1 14.59 ? ? ? ? ? ? 200 REA A C4 1 + HETATM 1090 C C5 . REA B 2 . . . 20.389 27.812 16.587 1 14.1 ? ? ? ? ? ? 200 REA A C5 1 + HETATM 1091 C C6 . REA B 2 . . . 21.425 28.446 17.218 1 14.42 ? ? ? ? ? ? 200 REA A C6 1 + HETATM 1092 C C7 . REA B 2 . . . 22.242 27.851 18.297 1 13.89 ? ? ? ? ? ? 200 REA A C7 1 + HETATM 1093 C C8 . REA B 2 . . . 21.868 26.977 19.24 1 11.86 ? ? ? ? ? ? 200 REA A C8 1 + HETATM 1094 C C9 . REA B 2 . . . 22.705 26.434 20.286 1 10.87 ? ? ? ? ? ? 200 REA A C9 1 + HETATM 1095 C C10 . REA B 2 . . . 22.159 25.536 21.131 1 9.19 ? ? ? ? ? ? 200 REA A C10 1 + HETATM 1096 C C11 . REA B 2 . . . 22.875 24.924 22.234 1 10.35 ? ? ? ? ? ? 200 REA A C11 1 + HETATM 1097 C C12 . REA B 2 . . . 22.237 24.026 22.99 1 10.53 ? ? ? ? ? ? 200 REA A C12 1 + HETATM 1098 C C13 . REA B 2 . . . 22.856 23.377 24.125 1 10.91 ? ? ? ? ? ? 200 REA A C13 1 + HETATM 1099 C C14 . REA B 2 . . . 22.135 22.473 24.834 1 11.88 ? ? ? ? ? ? 200 REA A C14 1 + HETATM 1100 C C15 . REA B 2 . . . 22.563 21.71 26.016 1 14.86 ? ? ? ? ? ? 200 REA A C15 1 + HETATM 1101 C C16 . REA B 2 . . . 22.238 30.737 17.948 1 15.47 ? ? ? ? ? ? 200 REA A C16 1 + HETATM 1102 C C17 . REA B 2 . . . 23.292 29.62 15.948 1 13.42 ? ? ? ? ? ? 200 REA A C17 1 + HETATM 1103 C C18 . REA B 2 . . . 19.791 26.449 16.947 1 12.61 ? ? ? ? ? ? 200 REA A C18 1 + HETATM 1104 C C19 . REA B 2 . . . 24.181 26.841 20.385 1 10.08 ? ? ? ? ? ? 200 REA A C19 1 + HETATM 1105 C C20 . REA B 2 . . . 24.303 23.747 24.489 1 10.1 ? ? ? ? ? ? 200 REA A C20 1 + HETATM 1106 O O1 . REA B 2 . . . 23.64 21.075 25.978 1 13.29 ? ? ? ? ? ? 200 REA A O1 1 + HETATM 1107 O O2 . REA B 2 . . . 21.84 21.712 27.037 1 10.99 ? ? ? ? ? ? 200 REA A O2 1 + HETATM 1108 O O . HOH C 3 . . . 21.817 19.604 31.169 1 17.43 ? ? ? ? ? ? 300 HOH A O 1 + HETATM 1109 O O . HOH C 3 . . . 7.617 26.892 37.107 1 12.66 ? ? ? ? ? ? 301 HOH A O 1 + HETATM 1110 O O . HOH C 3 . . . 22.885 27.835 25.056 1 18.86 ? ? ? ? ? ? 302 HOH A O 1 + HETATM 1111 O O . HOH C 3 . . . 30.685 27.402 22.818 1 14.12 ? ? ? ? ? ? 303 HOH A O 1 + HETATM 1112 O O . HOH C 3 . . . 29.93 20.839 40.398 1 16.48 ? ? ? ? ? ? 304 HOH A O 1 + HETATM 1113 O O . HOH C 3 . . . 31.492 21.096 28.452 1 16.65 ? ? ? ? ? ? 305 HOH A O 1 + HETATM 1114 O O . HOH C 3 . . . 19.459 26.601 30.32 1 9.81 ? ? ? ? ? ? 306 HOH A O 1 + HETATM 1115 O O . HOH C 3 . . . 19.116 26.759 22.93 1 22.33 ? ? ? ? ? ? 307 HOH A O 1 + HETATM 1116 O O . HOH C 3 . . . 16.356 22.299 28.453 1 35.46 ? ? ? ? ? ? 308 HOH A O 1 + HETATM 1117 O O . HOH C 3 . . . 21.823 21.939 29.734 1 13.95 ? ? ? ? ? ? 309 HOH A O 1 + HETATM 1118 O O . HOH C 3 . . . 13.206 22.267 22.102 1 20.07 ? ? ? ? ? ? 310 HOH A O 1 + HETATM 1119 O O . HOH C 3 . . . 30.3 22.803 12.74 1 24.7 ? ? ? ? ? ? 311 HOH A O 1 + HETATM 1120 O O . HOH C 3 . . . 7.344 23.059 35.6 1 8.82 ? ? ? ? ? ? 312 HOH A O 1 + HETATM 1121 O O . HOH C 3 . . . 6.876 22.668 20.375 1 29.74 ? ? ? ? ? ? 313 HOH A O 1 + HETATM 1122 O O . HOH C 3 . . . 17.917 24.8 29.159 1 23.69 ? ? ? ? ? ? 314 HOH A O 1 + HETATM 1123 O O . HOH C 3 . . . 37.101 16.714 38.714 1 19.84 ? ? ? ? ? ? 315 HOH A O 1 + HETATM 1124 O O . HOH C 3 . . . 28.721 7.425 30.043 1 14.94 ? ? ? ? ? ? 316 HOH A O 1 + HETATM 1125 O O . HOH C 3 . . . 13.212 14.45 25.193 1 18.03 ? ? ? ? ? ? 317 HOH A O 1 + HETATM 1126 O O . HOH C 3 . . . 6.094 9.777 39.151 1 13.98 ? ? ? ? ? ? 318 HOH A O 1 + HETATM 1127 O O . HOH C 3 . . . 19.296 10.379 13.144 1 27.2 ? ? ? ? ? ? 319 HOH A O 1 + HETATM 1128 O O . HOH C 3 . . . 25.337 10.931 16.577 1 18.41 ? ? ? ? ? ? 320 HOH A O 1 + HETATM 1129 O O . HOH C 3 . . . 25.244 34.269 18.193 1 9.65 ? ? ? ? ? ? 321 HOH A O 1 + HETATM 1130 O O . HOH C 3 . . . 23.567 10.727 14.429 1 11.13 ? ? ? ? ? ? 322 HOH A O 1 + HETATM 1131 O O . HOH C 3 . . . 17.151 12.178 30.238 1 11.53 ? ? ? ? ? ? 323 HOH A O 1 + HETATM 1132 O O . HOH C 3 . . . 27.768 11.967 42.077 1 23.33 ? ? ? ? ? ? 324 HOH A O 1 + HETATM 1133 O O . HOH C 3 . . . 30.27 12.554 21.386 1 25.05 ? ? ? ? ? ? 325 HOH A O 1 + HETATM 1134 O O . HOH C 3 . . . 25.662 15.488 18.515 1 10.8 ? ? ? ? ? ? 326 HOH A O 1 + HETATM 1135 O O . HOH C 3 . . . 4.514 21.426 18.685 1 45.94 ? ? ? ? ? ? 327 HOH A O 1 + HETATM 1136 O O . HOH C 3 . . . 8.081 23.201 17.69 1 30.16 ? ? ? ? ? ? 328 HOH A O 1 + HETATM 1137 O O . HOH C 3 . . . 13.242 29.389 14.924 1 39.93 ? ? ? ? ? ? 329 HOH A O 1 + HETATM 1138 O O . HOH C 3 . . . 10.514 18.772 10.176 1 33.65 ? ? ? ? ? ? 330 HOH A O 1 + HETATM 1139 O O . HOH C 3 . . . 10.555 13.666 26.313 1 32.55 ? ? ? ? ? ? 331 HOH A O 1 + HETATM 1140 O O . HOH C 3 . . . 5.189 16.418 31.375 1 35.78 ? ? ? ? ? ? 332 HOH A O 1 + HETATM 1141 O O . HOH C 3 . . . 0.738 25.633 36.349 1 29 ? ? ? ? ? ? 333 HOH A O 1 + HETATM 1142 O O . HOH C 3 . . . 2.976 28.966 37.321 1 40.14 ? ? ? ? ? ? 334 HOH A O 1 + HETATM 1143 O O . HOH C 3 . . . 6.424 28.75 38.849 1 32.17 ? ? ? ? ? ? 335 HOH A O 1 + HETATM 1144 O O . HOH C 3 . . . 12.503 30.488 31.704 1 41.11 ? ? ? ? ? ? 336 HOH A O 1 + HETATM 1145 O O . HOH C 3 . . . 14.979 30.157 27.559 1 23.78 ? ? ? ? ? ? 337 HOH A O 1 + HETATM 1146 O O . HOH C 3 . . . 17.312 32.981 28.812 1 20.84 ? ? ? ? ? ? 338 HOH A O 1 + HETATM 1147 O O . HOH C 3 . . . 29.473 25.946 34.693 1 29.05 ? ? ? ? ? ? 339 HOH A O 1 + HETATM 1148 O O . HOH C 3 . . . 30.328 23.817 33.494 1 24.17 ? ? ? ? ? ? 340 HOH A O 1 + HETATM 1149 O O . HOH C 3 . . . 31.158 28.144 26.433 1 42.66 ? ? ? ? ? ? 341 HOH A O 1 + HETATM 1150 O O . HOH C 3 . . . 30.276 28.397 16.4 1 21.9 ? ? ? ? ? ? 342 HOH A O 1 + HETATM 1151 O O . HOH C 3 . . . 19.533 23.6 26.857 1 21.12 ? ? ? ? ? ? 343 HOH A O 1 + HETATM 1152 O O . HOH C 3 . . . 17.892 24.675 24.549 1 48.11 ? ? ? ? ? ? 344 HOH A O 1 + HETATM 1153 O O . HOH C 3 . . . 14.211 24.152 25.435 1 21.09 ? ? ? ? ? ? 345 HOH A O 1 + HETATM 1154 O O . HOH C 3 . . . 15.223 27.626 27.056 1 27.16 ? ? ? ? ? ? 346 HOH A O 1 + HETATM 1155 O O . HOH C 3 . . . 3.502 22.911 43.083 1 30.15 ? ? ? ? ? ? 347 HOH A O 1 + HETATM 1156 O O . HOH C 3 . . . 20.61 7.668 40.212 1 49.06 ? ? ? ? ? ? 348 HOH A O 1 + HETATM 1157 O O . HOH C 3 . . . 24.813 2.899 36.403 1 48.98 ? ? ? ? ? ? 349 HOH A O 1 + HETATM 1158 O O . HOH C 3 . . . 29.9 5.163 26.918 1 23.6 ? ? ? ? ? ? 350 HOH A O 1 + HETATM 1159 O O . HOH C 3 . . . 14.333 5.466 42.757 1 22.9 ? ? ? ? ? ? 351 HOH A O 1 + HETATM 1160 O O . HOH C 3 . . . 8.914 5.771 35.515 1 35.92 ? ? ? ? ? ? 352 HOH A O 1 + HETATM 1161 O O . HOH C 3 . . . 14.519 28.906 40.193 1 28.73 ? ? ? ? ? ? 353 HOH A O 1 + HETATM 1162 O O . HOH C 3 . . . 17.573 20.203 47.08 1 37.63 ? ? ? ? ? ? 354 HOH A O 1 + HETATM 1163 O O . HOH C 3 . . . 13.324 32.251 34.152 1 47.79 ? ? ? ? ? ? 355 HOH A O 1 + HETATM 1164 O O . HOH C 3 . . . 12.491 24.84 7.594 1 39.45 ? ? ? ? ? ? 356 HOH A O 1 + HETATM 1165 O O . HOH C 3 . . . 25.066 15.777 15.214 1 27.39 ? ? ? ? ? ? 357 HOH A O 1 + HETATM 1166 O O . HOH C 3 . . . 27.138 17.638 17.834 1 45.12 ? ? ? ? ? ? 358 HOH A O 1 + HETATM 1167 O O . HOH C 3 . . . 27.611 19.792 19.503 1 24.45 ? ? ? ? ? ? 359 HOH A O 1 + HETATM 1168 O O . HOH C 3 . . . 11.358 8.88 19.119 1 24.31 ? ? ? ? ? ? 360 HOH A O 1 + HETATM 1169 O O . HOH C 3 . . . 16.252 27.169 24.557 1 25.4 ? ? ? ? ? ? 361 HOH A O 1 + HETATM 1170 O O . HOH C 3 . . . 22.049 27.87 4.565 1 25.37 ? ? ? ? ? ? 362 HOH A O 1 + HETATM 1171 O O . HOH C 3 . . . 11.533 6.689 34.501 1 29.92 ? ? ? ? ? ? 363 HOH A O 1 + HETATM 1172 O O . HOH C 3 . . . 13.269 4.551 36.338 1 45.75 ? ? ? ? ? ? 364 HOH A O 1 + HETATM 1173 O O . HOH C 3 . . . 23.149 9.493 41.173 1 30.1 ? ? ? ? ? ? 365 HOH A O 1 + HETATM 1174 O O . HOH C 3 . . . 21.09 12.171 43.973 1 27.97 ? ? ? ? ? ? 366 HOH A O 1 + HETATM 1175 O O . HOH C 3 . . . 11.884 13.399 42.56 1 23.28 ? ? ? ? ? ? 367 HOH A O 1 + HETATM 1176 O O . HOH C 3 . . . 29.542 17.52 20.025 1 38.32 ? ? ? ? ? ? 368 HOH A O 1 + HETATM 1177 O O . HOH C 3 . . . 31.058 17.427 22.538 1 37.85 ? ? ? ? ? ? 369 HOH A O 1 + HETATM 1178 O O . HOH C 3 . . . 31.928 9.444 23.294 1 46.07 ? ? ? ? ? ? 370 HOH A O 1 + HETATM 1179 O O . HOH C 3 . . . 25.699 10.933 9.557 1 44.12 ? ? ? ? ? ? 371 HOH A O 1 + HETATM 1180 O O . HOH C 3 . . . 26.533 13.428 16.334 1 45.21 ? ? ? ? ? ? 372 HOH A O 1 + HETATM 1181 O O . HOH C 3 . . . 27.078 16.85 13.245 1 39.52 ? ? ? ? ? ? 373 HOH A O 1 + HETATM 1182 O O . HOH C 3 . . . 20.596 32.07 6.807 1 36.38 ? ? ? ? ? ? 374 HOH A O 1 + HETATM 1183 O O . HOH C 3 . . . 17.126 28.421 9.515 1 23.81 ? ? ? ? ? ? 375 HOH A O 1 + HETATM 1184 O O . HOH C 3 . . . 16.626 32.383 11.231 1 20.11 ? ? ? ? ? ? 376 HOH A O 1 + HETATM 1185 O O . HOH C 3 . . . 6.046 30.51 19.639 1 29.02 ? ? ? ? ? ? 377 HOH A O 1 + HETATM 1186 O O . HOH C 3 . . . 9.543 16.072 11.145 1 50.91 ? ? ? ? ? ? 378 HOH A O 1 + HETATM 1187 O O . HOH C 3 . . . 8.174 14.289 20.24 1 54.21 ? ? ? ? ? ? 379 HOH A O 1 + HETATM 1188 O O . HOH C 3 . . . 11.561 10.834 22.873 1 43.23 ? ? ? ? ? ? 380 HOH A O 1 + HETATM 1189 O O . HOH C 3 . . . 5.486 15.385 24.922 1 50.19 ? ? ? ? ? ? 381 HOH A O 1 + HETATM 1190 O O . HOH C 3 . . . 6.038 21.424 43.276 1 46.64 ? ? ? ? ? ? 382 HOH A O 1 + HETATM 1191 O O . HOH C 3 . . . 34.144 19.165 27.284 1 41.41 ? ? ? ? ? ? 383 HOH A O 1 + HETATM 1192 O O . HOH C 3 . . . 16.916 27.142 42.621 1 29.32 ? ? ? ? ? ? 384 HOH A O 1 + HETATM 1193 O O . HOH C 3 . . . 25.509 24.918 41.52 1 32.12 ? ? ? ? ? ? 385 HOH A O 1 + HETATM 1194 O O . HOH C 3 . . . 31.446 7.504 31.389 1 28.93 ? ? ? ? ? ? 386 HOH A O 1 + HETATM 1195 O O . HOH C 3 . . . 18.212 20.893 5.892 1 29.9 ? ? ? ? ? ? 387 HOH A O 1 + HETATM 1196 O O . HOH C 3 . . . 15.148 27.608 7.685 1 30.91 ? ? ? ? ? ? 388 HOH A O 1 + HETATM 1197 O O . HOH C 3 . . . 2.656 23.148 20.117 1 35.98 ? ? ? ? ? ? 389 HOH A O 1 + HETATM 1198 O O . HOH C 3 . . . 3.1 22.69 28.64 1 31.31 ? ? ? ? ? ? 390 HOH A O 1 + HETATM 1199 O O . HOH C 3 . . . 13.699 19.72 21.819 1 26.56 ? ? ? ? ? ? 391 HOH A O 1 + HETATM 1200 O O . HOH C 3 . . . 26.833 28.283 32.272 1 31.48 ? ? ? ? ? ? 392 HOH A O 1 + HETATM 1201 O O . HOH C 3 . . . 20.458 26.214 25.811 1 24.39 ? ? ? ? ? ? 393 HOH A O 1 + HETATM 1202 O O . HOH C 3 . . . 32.304 27.731 18.152 1 41.66 ? ? ? ? ? ? 394 HOH A O 1 + HETATM 1203 O O . HOH C 3 . . . 24.283 13.868 42.687 1 35.59 ? ? ? ? ? ? 395 HOH A O 1 + HETATM 1204 O O . HOH C 3 . . . 11.833 12.657 45.16 1 38.3 ? ? ? ? ? ? 396 HOH A O 1 + HETATM 1205 O O . HOH C 3 . . . 1.988 27.992 43.589 1 33.97 ? ? ? ? ? ? 397 HOH A O 1 + HETATM 1206 O O . HOH C 3 . . . 32.913 22.982 40.176 1 39.26 ? ? ? ? ? ? 398 HOH A O 1 + HETATM 1207 O O . HOH C 3 . . . 32.435 20.043 40.169 1 33.87 ? ? ? ? ? ? 399 HOH A O 1 +# diff --git a/test/reconstruct/cif2fasta-1cbs_mutate_extend.cif b/test/reconstruct/cif2fasta-1cbs_mutate_extend.cif new file mode 100644 index 00000000..6f0f4a7c --- /dev/null +++ b/test/reconstruct/cif2fasta-1cbs_mutate_extend.cif @@ -0,0 +1,1535 @@ + +data_1CBS + +_database.entry_id 1CBS +_database.code_NDB 1CBS +_database.code_PDB 1CBS +_database.date_original ? + +_struct_keywords.ndb_keywords ? +_struct_keywords.text +; +RETINOIC-ACID TRANSPORT +; + +_refine.ls_d_res_high 1.8 + +loop_ +_ndb_poly_seq_scheme.id +_ndb_poly_seq_scheme.mon_id + A PRO + A ASN + A PHE + A SER + A GLY + A ASN + A TRP + A LYS + A ILE + A ILE + A ARG + A SER + A GLU + A ASN + A PHE + A GLU + A GLU + A LEU + A LEU + A LYS + A VAL + A LEU + A GLY + A VAL + A ASN + A VAL + A MET + A LEU + A ARG + A LYS + A ILE + A ALA + A VAL + A ALA + A ALA + A ALA + A SER + A LYS + A PRO + A ALA + A VAL + A GLU + A ILE + A LYS + A GLN + A GLU + A GLY + A ASP + A THR + A PHE + A TYR + A ILE + A LYS + A THR + A SER + A THR + A THR + A VAL + A ARG + A THR + A THR + A GLU + A ILE + A ASN + A PHE + A LYS + A VAL + A GLY + A GLU + A GLU + A PHE + A GLU + A GLU + A GLN + A THR + A VAL + A ASP + A GLY + A ARG + A PRO + A CYS + A LYS + A SER + A LEU + A VAL + A LYS + A TRP + A GLU + A SER + A GLU + A ASN + A LYS + A MET + A VAL + A CYS + A GLU + A GLN + A LYS + A LEU + A LEU + A LYS + A GLY + A GLU + A GLY + A PRO + A LYS + A THR + A SER + A TRP + A THR + A ARG + A GLU + A LEU + A THR + A ASN + A ASP + A GLY + A GLU + A LEU + A ILE + A LEU + A THR + A MET + A THR + A ALA + A ASP + A ASP + A VAL + A VAL + A CYS + A THR + A ARG + A VAL + A TYR + A VAL + A ARG + A GLU +# + +loop_ +_chem_comp.id +_chem_comp.name +_chem_comp.ndb_synonyms +_chem_comp.ndb_component_no +_chem_comp.formula + ALA ALANINE ? ? "C3 H7 N O2" + ARG ARGININE ? ? "C6 H15 N4 O2 1" + ASN ASPARAGINE ? ? "C4 H8 N2 O3" + ASP "ASPARTIC ACID" ? ? "C4 H7 N O4" + CYS CYSTEINE ? ? "C3 H7 N O2 S" + GLN GLUTAMINE ? ? "C5 H10 N2 O3" + GLU "GLUTAMIC ACID" ? ? "C5 H9 N O4" + GLY GLYCINE ? ? "C2 H5 N O2" + HOH WATER ? ? "H2 O" + ILE ISOLEUCINE ? ? "C6 H13 N O2" + LEU LEUCINE ? ? "C6 H13 N O2" + LYS LYSINE ? ? "C6 H15 N2 O2 1" + MET METHIONINE ? ? "C5 H11 N O2 S" + PHE PHENYLALANINE ? ? "C9 H11 N O2" + PRO PROLINE ? ? "C5 H9 N O2" + REA "RETINOIC ACID" ? ? "C20 H28 O2" + SER SERINE ? ? "C3 H7 N O3" + THR THREONINE ? ? "C4 H9 N O3" + TRP TRYPTOPHAN ? ? "C11 H12 N2 O2" + TYR TYROSINE ? ? "C9 H11 N O3" + VAL VALINE ? ? "C5 H11 N O2" +# + +loop_ +_struct_sheet.sheet_id +_struct_sheet.number_strands + A 10 +# + +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.ndb_beg_label_ins_code_pdb +_struct_sheet_range.end_label_comp_id +_struct_sheet_range.end_label_asym_id +_struct_sheet_range.end_label_seq_id +_struct_sheet_range.ndb_end_label_ins_code_pdb + sheet_0 0 THR A 60 . LYS A 66 . + sheet_0 0 THR A 49 . SER A 55 . + sheet_0 0 ALA A 40 . GLU A 46 . + sheet_0 0 GLY A 5 . GLU A 13 . + sheet_0 0 VAL A 128 . ARG A 136 . + sheet_0 0 LEU A 119 . ALA A 125 . + sheet_0 0 THR A 107 . LEU A 113 . + sheet_0 0 LYS A 92 . LEU A 99 . + sheet_0 0 PRO A 80 . SER A 89 . + sheet_0 0 PHE A 71 . GLN A 74 . +# + +loop_ +_struct_sheet_order.sheet_id +_struct_sheet_order.range_id_1 +_struct_sheet_order.range_id_2 +_struct_sheet_order.sense + A 0 0 anti-parallel + A 0 0 anti-parallel + A 0 0 anti-parallel + A 0 0 anti-parallel + A 0 0 anti-parallel + A 0 0 anti-parallel + A 0 0 anti-parallel + A 0 0 anti-parallel + A 0 0 anti-parallel +# + +loop_ +_struct_sheet_hbond.sheet_id +_struct_sheet_hbond.range_id_1 +_struct_sheet_hbond.range_id_2 +_struct_sheet_hbond.range_1_beg_label_atom_id +_struct_sheet_hbond.ndb_range_1_beg_label_comp_id +_struct_sheet_hbond.ndb_range_1_beg_label_asym_id +_struct_sheet_hbond.range_1_beg_label_seq_id +_struct_sheet_hbond.ndb_range_1_beg_label_ins_code +_struct_sheet_hbond.range_1_end_label_atom_id +_struct_sheet_hbond.ndb_range_1_end_label_comp_id +_struct_sheet_hbond.ndb_range_1_end_label_asym_id +_struct_sheet_hbond.range_1_end_label_seq_id +_struct_sheet_hbond.ndb_range_1_end_label_ins_code + A 0 0 " " " " . . . " " " " . . . + A 0 0 " " " " . . . " " " " . . . + A 0 0 " " " " . . . " " " " . . . + A 0 0 " " " " . . . " " " " . . . + A 0 0 " " " " . . . " " " " . . . + A 0 0 " " " " . . . " " " " . . . + A 0 0 " " " " . . . " " " " . . . + A 0 0 " " " " . . . " " " " . . . + A 0 0 " " " " . . . " " " " . . . +# + +_cell.length_a 45.65 +_cell.length_b 47.56 +_cell.length_c 77.61 +_cell.angle_alpha 90 +_cell.angle_beta 90 +_cell.angle_gamma 90 +_cell.z_pdb 4 + +_symmetry.space_group_name_H-M "P 21 21 21" + +_database_pdb_matrix.origx[1][1] 1 +_database_pdb_matrix.origx[1][2] 0 +_database_pdb_matrix.origx[1][3] 0 +_database_pdb_matrix.origx[2][1] 0 +_database_pdb_matrix.origx[2][2] 1 +_database_pdb_matrix.origx[2][3] 0 +_database_pdb_matrix.origx[3][1] 0 +_database_pdb_matrix.origx[3][2] 0 +_database_pdb_matrix.origx[3][3] 1 +_database_pdb_matrix.origx_vector[1] 0 +_database_pdb_matrix.origx_vector[2] 0 +_database_pdb_matrix.origx_vector[3] 0 + +_atom_sites.fract_transf_matrix[1][1] 0.021906 +_atom_sites.fract_transf_matrix[1][2] 0 +_atom_sites.fract_transf_matrix[1][3] 0 +_atom_sites.fract_transf_matrix[2][1] 0 +_atom_sites.fract_transf_matrix[2][2] 0.021026 +_atom_sites.fract_transf_matrix[2][3] 0 +_atom_sites.fract_transf_matrix[3][1] 0 +_atom_sites.fract_transf_matrix[3][2] 0 +_atom_sites.fract_transf_matrix[3][3] 0.012885 +_atom_sites.fract_transf_vector[1] 0 +_atom_sites.fract_transf_vector[2] 0 +_atom_sites.fract_transf_vector[3] 0 + +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.segment_id +_atom_site.cartn_x +_atom_site.cartn_y +_atom_site.cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.cartn_x_esd +_atom_site.cartn_y_esd +_atom_site.cartn_z_esd +_atom_site.occupancy_esd +_atom_site.B_iso_or_equiv_esd +_atom_site.pdbx_formal_charge +_atom_site.auth_seq_id +_atom_site.auth_comp_id +_atom_site.auth_asym_id +_atom_site.auth_atom_id +_atom_site.pdbx_PDB_model_num + ATOM 1 N N . PRO A 1 1 . . 16.979 13.301 44.555 1 30.05 ? ? ? ? ? ? 1 PRO A N 1 + ATOM 2 C CA . PRO A 1 1 . . 18.15 13.525 43.68 1 28.82 ? ? ? ? ? ? 1 PRO A CA 1 + ATOM 3 C C . PRO A 1 1 . . 18.656 14.966 43.784 1 26.59 ? ? ? ? ? ? 1 PRO A C 1 + ATOM 4 O O . PRO A 1 1 . . 17.89 15.889 44.078 1 26.84 ? ? ? ? ? ? 1 PRO A O 1 + ATOM 5 C CB . PRO A 1 1 . . 17.678 13.27 42.255 1 29.24 ? ? ? ? ? ? 1 PRO A CB 1 + ATOM 6 C CG . PRO A 1 1 . . 16.248 13.734 42.347 1 29.29 ? ? ? ? ? ? 1 PRO A CG 1 + ATOM 7 C CD . PRO A 1 1 . . 15.762 13.216 43.724 1 30.71 ? ? ? ? ? ? 1 PRO A CD 1 + ATOM 8 N N . ASN A 1 2 . . 19.957 15.139 43.558 1 24.04 ? ? ? ? ? ? 2 ASN A N 1 + ATOM 9 C CA . ASN A 1 2 . . 20.576 16.457 43.578 1 20.79 ? ? ? ? ? ? 2 ASN A CA 1 + ATOM 10 C C . ASN A 1 2 . . 21.301 16.714 42.262 1 16.75 ? ? ? ? ? ? 2 ASN A C 1 + ATOM 11 O O . ASN A 1 2 . . 22.402 16.215 42.028 1 15.23 ? ? ? ? ? ? 2 ASN A O 1 + ATOM 12 C CB . ASN A 1 2 . . 21.559 16.62 44.724 1 22.81 ? ? ? ? ? ? 2 ASN A CB 1 + ATOM 13 C CG . ASN A 1 2 . . 22.24 17.968 44.685 1 24.29 ? ? ? ? ? ? 2 ASN A CG 1 + ATOM 14 O OD1 . ASN A 1 2 . . 21.612 18.984 44.358 1 21.87 ? ? ? ? ? ? 2 ASN A OD1 1 + ATOM 15 N ND2 . ASN A 1 2 . . 23.537 17.983 44.966 1 27.94 ? ? ? ? ? ? 2 ASN A ND2 1 + ATOM 16 N N . PHE A 1 3 . . 20.637 17.477 41.402 1 14.69 ? ? ? ? ? ? 3 PHE A N 1 + ATOM 17 C CA . PHE A 1 3 . . 21.144 17.838 40.087 1 12.62 ? ? ? ? ? ? 3 PHE A CA 1 + ATOM 18 C C . PHE A 1 3 . . 22.152 18.987 40.14 1 12.43 ? ? ? ? ? ? 3 PHE A C 1 + ATOM 19 O O . PHE A 1 3 . . 22.796 19.289 39.136 1 12.12 ? ? ? ? ? ? 3 PHE A O 1 + ATOM 20 C CB . PHE A 1 3 . . 19.97 18.262 39.188 1 10.74 ? ? ? ? ? ? 3 PHE A CB 1 + ATOM 21 C CG . PHE A 1 3 . . 19.073 17.128 38.75 1 11.85 ? ? ? ? ? ? 3 PHE A CG 1 + ATOM 22 C CD1 . PHE A 1 3 . . 18.066 16.646 39.581 1 10.9 ? ? ? ? ? ? 3 PHE A CD1 1 + ATOM 23 C CD2 . PHE A 1 3 . . 19.189 16.588 37.475 1 13.26 ? ? ? ? ? ? 3 PHE A CD2 1 + ATOM 24 C CE1 . PHE A 1 3 . . 17.2 15.662 39.149 1 9.12 ? ? ? ? ? ? 3 PHE A CE1 1 + ATOM 25 C CE2 . PHE A 1 3 . . 18.312 15.594 37.041 1 11.76 ? ? ? ? ? ? 3 PHE A CE2 1 + ATOM 26 C CZ . PHE A 1 3 . . 17.324 15.137 37.878 1 10.3 ? ? ? ? ? ? 3 PHE A CZ 1 + ATOM 27 N N . SER A 1 4 . . 22.282 19.63 41.299 1 11.24 ? ? ? ? ? ? 4 SER A N 1 + ATOM 28 C CA . SER A 1 4 . . 23.17 20.78 41.464 1 11.3 ? ? ? ? ? ? 4 SER A CA 1 + ATOM 29 C C . SER A 1 4 . . 24.627 20.568 41.091 1 10.39 ? ? ? ? ? ? 4 SER A C 1 + ATOM 30 O O . SER A 1 4 . . 25.201 19.532 41.384 1 10.24 ? ? ? ? ? ? 4 SER A O 1 + ATOM 31 C CB . SER A 1 4 . . 23.112 21.301 42.906 1 13.53 ? ? ? ? ? ? 4 SER A CB 1 + ATOM 32 O OG . SER A 1 4 . . 21.821 21.787 43.24 1 16.76 ? ? ? ? ? ? 4 SER A OG 1 + ATOM 33 N N . GLY A 1 5 . . 25.224 21.572 40.46 1 9.87 ? ? ? ? ? ? 5 GLY A N 1 + ATOM 34 C CA . GLY A 1 5 . . 26.628 21.486 40.103 1 10.86 ? ? ? ? ? ? 5 GLY A CA 1 + ATOM 35 C C . GLY A 1 5 . . 26.985 22.158 38.794 1 11.21 ? ? ? ? ? ? 5 GLY A C 1 + ATOM 36 O O . GLY A 1 5 . . 26.123 22.761 38.142 1 9.91 ? ? ? ? ? ? 5 GLY A O 1 + ATOM 37 N N . ASN A 1 6 . . 28.277 22.142 38.475 1 10.41 ? ? ? ? ? ? 6 ASN A N 1 + ATOM 38 C CA . ASN A 1 6 . . 28.796 22.676 37.211 1 11.06 ? ? ? ? ? ? 6 ASN A CA 1 + ATOM 39 C C . ASN A 1 6 . . 29.117 21.435 36.378 1 10.33 ? ? ? ? ? ? 6 ASN A C 1 + ATOM 40 O O . ASN A 1 6 . . 29.947 20.603 36.754 1 11.28 ? ? ? ? ? ? 6 ASN A O 1 + ATOM 41 C CB . ASN A 1 6 . . 30.023 23.548 37.445 1 12.95 ? ? ? ? ? ? 6 ASN A CB 1 + ATOM 42 C CG . ASN A 1 6 . . 29.675 24.816 38.2 1 18.08 ? ? ? ? ? ? 6 ASN A CG 1 + ATOM 43 O OD1 . ASN A 1 6 . . 29.022 25.708 37.665 1 19.52 ? ? ? ? ? ? 6 ASN A OD1 1 + ATOM 44 N ND2 . ASN A 1 6 . . 30.047 24.872 39.467 1 21.23 ? ? ? ? ? ? 6 ASN A ND2 1 + ATOM 45 N N . TRP A 1 7 . . 28.399 21.289 35.272 1 8.66 ? ? ? ? ? ? 7 TRP A N 1 + ATOM 46 C CA . TRP A 1 7 . . 28.518 20.119 34.424 1 8.74 ? ? ? ? ? ? 7 TRP A CA 1 + ATOM 47 C C . TRP A 1 7 . . 29.246 20.352 33.092 1 9.63 ? ? ? ? ? ? 7 TRP A C 1 + ATOM 48 O O . TRP A 1 7 . . 29.064 21.389 32.44 1 9.45 ? ? ? ? ? ? 7 TRP A O 1 + ATOM 49 C CB . TRP A 1 7 . . 27.115 19.563 34.152 1 8 ? ? ? ? ? ? 7 TRP A CB 1 + ATOM 50 C CG . TRP A 1 7 . . 26.325 19.198 35.391 1 8.01 ? ? ? ? ? ? 7 TRP A CG 1 + ATOM 51 C CD1 . TRP A 1 7 . . 25.556 20.031 36.159 1 8.29 ? ? ? ? ? ? 7 TRP A CD1 1 + ATOM 52 C CD2 . TRP A 1 7 . . 26.174 17.885 35.947 1 7.6 ? ? ? ? ? ? 7 TRP A CD2 1 + ATOM 53 N NE1 . TRP A 1 7 . . 24.922 19.308 37.156 1 9.2 ? ? ? ? ? ? 7 TRP A NE1 1 + ATOM 54 C CE2 . TRP A 1 7 . . 25.286 17.987 37.046 1 8.73 ? ? ? ? ? ? 7 TRP A CE2 1 + ATOM 55 C CE3 . TRP A 1 7 . . 26.694 16.625 35.618 1 6.99 ? ? ? ? ? ? 7 TRP A CE3 1 + ATOM 56 C CZ2 . TRP A 1 7 . . 24.909 16.876 37.815 1 7.67 ? ? ? ? ? ? 7 TRP A CZ2 1 + ATOM 57 C CZ3 . TRP A 1 7 . . 26.32 15.527 36.38 1 7.58 ? ? ? ? ? ? 7 TRP A CZ3 1 + ATOM 58 C CH2 . TRP A 1 7 . . 25.433 15.663 37.468 1 5.92 ? ? ? ? ? ? 7 TRP A CH2 1 + ATOM 59 N N . LYS A 1 8 . . 30.052 19.368 32.702 1 9.39 ? ? ? ? ? ? 8 LYS A N 1 + ATOM 60 C CA . LYS A 1 8 . . 30.802 19.424 31.45 1 11.56 ? ? ? ? ? ? 8 LYS A CA 1 + ATOM 61 C C . LYS A 1 8 . . 30.342 18.243 30.611 1 10.56 ? ? ? ? ? ? 8 LYS A C 1 + ATOM 62 O O . LYS A 1 8 . . 30.091 17.158 31.138 1 10.14 ? ? ? ? ? ? 8 LYS A O 1 + ATOM 63 C CB . LYS A 1 8 . . 32.308 19.36 31.71 1 15.2 ? ? ? ? ? ? 8 LYS A CB 1 + ATOM 64 C CG . LYS A 1 8 . . 32.785 18.08 32.313 1 18.52 ? ? ? ? ? ? 8 LYS A CG 1 + ATOM 65 C CD . LYS A 1 8 . . 34.263 18.182 32.618 1 26.26 ? ? ? ? ? ? 8 LYS A CD 1 + ATOM 66 C CE . LYS A 1 8 . . 35.091 18.499 31.378 1 29.22 ? ? ? ? ? ? 8 LYS A CE 1 + ATOM 67 N NZ . LYS A 1 8 . . 35.067 17.393 30.369 1 32.48 ? ? ? ? ? ? 8 LYS A NZ 1 + ATOM 68 N N . ILE A 1 9 . . 30.222 18.447 29.308 1 8.21 ? ? ? ? ? ? 9 ILE A N 1 + ATOM 69 C CA . ILE A 1 9 . . 29.739 17.384 28.441 1 8.08 ? ? ? ? ? ? 9 ILE A CA 1 + ATOM 70 C C . ILE A 1 9 . . 30.798 16.325 28.117 1 7.86 ? ? ? ? ? ? 9 ILE A C 1 + ATOM 71 O O . ILE A 1 9 . . 31.99 16.635 28.028 1 8.38 ? ? ? ? ? ? 9 ILE A O 1 + ATOM 72 C CB . ILE A 1 9 . . 29.148 17.997 27.144 1 10.7 ? ? ? ? ? ? 9 ILE A CB 1 + ATOM 73 C CG1 . ILE A 1 9 . . 28.285 16.981 26.401 1 10.95 ? ? ? ? ? ? 9 ILE A CG1 1 + ATOM 74 C CG2 . ILE A 1 9 . . 30.261 18.5 26.243 1 10.7 ? ? ? ? ? ? 9 ILE A CG2 1 + ATOM 75 C CD1 . ILE A 1 9 . . 27.586 17.597 25.207 1 13.23 ? ? ? ? ? ? 9 ILE A CD1 1 + ATOM 76 N N . ILE A 1 10 . . 30.373 15.067 27.995 1 7.08 ? ? ? ? ? ? 10 ILE A N 1 + ATOM 77 C CA . ILE A 1 10 . . 31.288 13.988 27.656 1 7.45 ? ? ? ? ? ? 10 ILE A CA 1 + ATOM 78 C C . ILE A 1 10 . . 30.812 13.201 26.441 1 8.49 ? ? ? ? ? ? 10 ILE A C 1 + ATOM 79 O O . ILE A 1 10 . . 31.561 12.397 25.892 1 9.49 ? ? ? ? ? ? 10 ILE A O 1 + ATOM 80 C CB . ILE A 1 10 . . 31.586 13.023 28.847 1 10.28 ? ? ? ? ? ? 10 ILE A CB 1 + ATOM 81 C CG1 . ILE A 1 10 . . 30.304 12.393 29.382 1 10.51 ? ? ? ? ? ? 10 ILE A CG1 1 + ATOM 82 C CG2 . ILE A 1 10 . . 32.349 13.756 29.963 1 10.1 ? ? ? ? ? ? 10 ILE A CG2 1 + ATOM 83 C CD1 . ILE A 1 10 . . 30.578 11.242 30.325 1 12.18 ? ? ? ? ? ? 10 ILE A CD1 1 + ATOM 84 N N . ARG A 1 11 . . 29.566 13.419 26.03 1 7.59 ? ? ? ? ? ? 11 ARG A N 1 + ATOM 85 C CA . ARG A 1 11 . . 29.015 12.742 24.851 1 8.7 ? ? ? ? ? ? 11 ARG A CA 1 + ATOM 86 C C . ARG A 1 11 . . 27.821 13.5 24.29 1 9.41 ? ? ? ? ? ? 11 ARG A C 1 + ATOM 87 O O . ARG A 1 11 . . 26.99 14.004 25.043 1 9.84 ? ? ? ? ? ? 11 ARG A O 1 + ATOM 88 C CB . ARG A 1 11 . . 28.563 11.316 25.184 1 8.07 ? ? ? ? ? ? 11 ARG A CB 1 + ATOM 89 C CG . ARG A 1 11 . . 27.912 10.616 23.998 1 12.26 ? ? ? ? ? ? 11 ARG A CG 1 + ATOM 90 C CD . ARG A 1 11 . . 27.234 9.34 24.394 1 13.46 ? ? ? ? ? ? 11 ARG A CD 1 + ATOM 91 N NE . ARG A 1 11 . . 28.157 8.304 24.847 1 15.44 ? ? ? ? ? ? 11 ARG A NE 1 + ATOM 92 C CZ . ARG A 1 11 . . 28.815 7.47 24.037 1 19.59 ? ? ? ? ? ? 11 ARG A CZ 1 + ATOM 93 N NH1 . ARG A 1 11 . . 28.677 7.559 22.714 1 19.4 ? ? ? ? ? ? 11 ARG A NH1 1 + ATOM 94 N NH2 . ARG A 1 11 . . 29.521 6.467 24.547 1 17.5 ? ? ? ? ? ? 11 ARG A NH2 1 + ATOM 95 N N . SER A 1 12 . . 27.748 13.594 22.965 1 8.84 ? ? ? ? ? ? 12 SER A N 1 + ATOM 96 C CA . SER A 1 12 . . 26.621 14.245 22.31 1 8.61 ? ? ? ? ? ? 12 SER A CA 1 + ATOM 97 C C . SER A 1 12 . . 26.278 13.431 21.063 1 9.48 ? ? ? ? ? ? 12 SER A C 1 + ATOM 98 O O . SER A 1 12 . . 27.159 13.147 20.25 1 9.84 ? ? ? ? ? ? 12 SER A O 1 + ATOM 99 C CB . SER A 1 12 . . 26.966 15.676 21.925 1 9.02 ? ? ? ? ? ? 12 SER A CB 1 + ATOM 100 O OG . SER A 1 12 . . 25.863 16.285 21.273 1 11.97 ? ? ? ? ? ? 12 SER A OG 1 + ATOM 101 N N . GLU A 1 13 . . 25.016 13.038 20.924 1 7.59 ? ? ? ? ? ? 13 GLU A N 1 + ATOM 102 C CA . GLU A 1 13 . . 24.586 12.258 19.768 1 9.67 ? ? ? ? ? ? 13 GLU A CA 1 + ATOM 103 C C . GLU A 1 13 . . 23.368 12.887 19.118 1 9.06 ? ? ? ? ? ? 13 GLU A C 1 + ATOM 104 O O . GLU A 1 13 . . 22.457 13.343 19.815 1 7.34 ? ? ? ? ? ? 13 GLU A O 1 + ATOM 105 C CB . GLU A 1 13 . . 24.185 10.833 20.184 1 9.72 ? ? ? ? ? ? 13 GLU A CB 1 + ATOM 106 C CG . GLU A 1 13 . . 25.257 10.018 20.895 1 15.17 ? ? ? ? ? ? 13 GLU A CG 1 + ATOM 107 C CD . GLU A 1 13 . . 26.262 9.34 19.954 1 18.75 ? ? ? ? ? ? 13 GLU A CD 1 + ATOM 108 O OE1 . GLU A 1 13 . . 26.031 9.31 18.726 1 18.53 ? ? ? ? ? ? 13 GLU A OE1 1 + ATOM 109 O OE2 . GLU A 1 13 . . 27.286 8.822 20.457 1 19.23 ? ? ? ? ? ? 13 GLU A OE2 1 + ATOM 110 N N . ASN A 1 14 . . 23.363 12.919 17.786 1 8.79 ? ? ? ? ? ? 14 ASN A N 1 + ATOM 111 C CA . ASN A 1 14 . . 22.202 13.408 17.025 1 8.29 ? ? ? ? ? ? 14 ASN A CA 1 + ATOM 112 C C . ASN A 1 14 . . 21.813 14.896 17.153 1 7.35 ? ? ? ? ? ? 14 ASN A C 1 + ATOM 113 O O . ASN A 1 14 . . 20.681 15.245 16.86 1 7 ? ? ? ? ? ? 14 ASN A O 1 + ATOM 114 C CB . ASN A 1 14 . . 20.989 12.522 17.383 1 7.23 ? ? ? ? ? ? 14 ASN A CB 1 + ATOM 115 C CG . ASN A 1 14 . . 20.358 11.833 16.172 1 9.38 ? ? ? ? ? ? 14 ASN A CG 1 + ATOM 116 O OD1 . ASN A 1 14 . . 20.996 11.67 15.128 1 10.37 ? ? ? ? ? ? 14 ASN A OD1 1 + ATOM 117 N ND2 . ASN A 1 14 . . 19.106 11.436 16.31 1 6.35 ? ? ? ? ? ? 14 ASN A ND2 1 + ATOM 118 N N . PHE A 1 15 . . 22.734 15.777 17.536 1 7.26 ? ? ? ? ? ? 15 ALA A N 1 + ATOM 119 C CA . PHE A 1 15 . . 22.385 17.198 17.681 1 9.06 ? ? ? ? ? ? 15 ALA A CA 1 + ATOM 120 C C . PHE A 1 15 . . 22.041 17.878 16.358 1 9.15 ? ? ? ? ? ? 15 ALA A C 1 + ATOM 121 O O . PHE A 1 15 . . 21.041 18.578 16.265 1 8.64 ? ? ? ? ? ? 15 ALA A O 1 + ATOM 122 C CB . PHE A 1 15 . . 23.524205 17.940832 18.36249 1 30 ? ? ? ? ? ? 15 ALA A CB 1 + ATOM 123 N N . GLU A 1 16 . . 22.878 17.699 15.342 1 11.17 ? ? ? ? ? ? 16 GLU A N 1 + ATOM 124 C CA . GLU A 1 16 . . 22.583 18.313 14.053 1 12.58 ? ? ? ? ? ? 16 GLU A CA 1 + ATOM 125 C C . GLU A 1 16 . . 21.271 17.797 13.468 1 11.71 ? ? ? ? ? ? 16 GLU A C 1 + ATOM 126 O O . GLU A 1 16 . . 20.503 18.567 12.888 1 12.66 ? ? ? ? ? ? 16 GLU A O 1 + ATOM 127 C CB . GLU A 1 16 . . 23.711 18.081 13.06 1 15.91 ? ? ? ? ? ? 16 GLU A CB 1 + ATOM 128 C CG . GLU A 1 16 . . 23.274 18.337 11.626 1 21.31 ? ? ? ? ? ? 16 GLU A CG 1 + ATOM 129 C CD . GLU A 1 16 . . 24.376 18.878 10.757 1 25.39 ? ? ? ? ? ? 16 GLU A CD 1 + ATOM 130 O OE1 . GLU A 1 16 . . 25.526 18.984 11.24 1 27.92 ? ? ? ? ? ? 16 GLU A OE1 1 + ATOM 131 O OE2 . GLU A 1 16 . . 24.084 19.213 9.588 1 28.6 ? ? ? ? ? ? 16 GLU A OE2 1 + ATOM 132 N N . GLU A 1 17 . . 21.018 16.497 13.619 1 11.67 ? ? ? ? ? ? 17 GLU A N 1 + ATOM 133 C CA . GLU A 1 17 . . 19.785 15.878 13.116 1 13.65 ? ? ? ? ? ? 17 GLU A CA 1 + ATOM 134 C C . GLU A 1 17 . . 18.529 16.49 13.767 1 13.48 ? ? ? ? ? ? 17 GLU A C 1 + ATOM 135 O O . GLU A 1 17 . . 17.49 16.662 13.115 1 11.68 ? ? ? ? ? ? 17 GLU A O 1 + ATOM 136 C CB . GLU A 1 17 . . 19.811 14.361 13.325 1 17.06 ? ? ? ? ? ? 17 GLU A CB 1 + ATOM 137 C CG . GLU A 1 17 . . 20.806 13.602 12.43 1 23.45 ? ? ? ? ? ? 17 GLU A CG 1 + ATOM 138 C CD . GLU A 1 17 . . 22.279 13.624 12.909 1 27.8 ? ? ? ? ? ? 17 GLU A CD 1 + ATOM 139 O OE1 . GLU A 1 17 . . 22.637 14.338 13.881 1 26.52 ? ? ? ? ? ? 17 GLU A OE1 1 + ATOM 140 O OE2 . GLU A 1 17 . . 23.097 12.897 12.291 1 31.8 ? ? ? ? ? ? 17 GLU A OE2 1 + ATOM 141 N N . LEU A 1 18 . . 18.64 16.834 15.048 1 10.82 ? ? ? ? ? ? 18 LEU A N 1 + ATOM 142 C CA . LEU A 1 18 . . 17.547 17.468 15.777 1 9.45 ? ? ? ? ? ? 18 LEU A CA 1 + ATOM 143 C C . LEU A 1 18 . . 17.302 18.849 15.155 1 9.27 ? ? ? ? ? ? 18 LEU A C 1 + ATOM 144 O O . LEU A 1 18 . . 16.153 19.246 14.927 1 9.04 ? ? ? ? ? ? 18 LEU A O 1 + ATOM 145 C CB . LEU A 1 18 . . 17.931 17.644 17.253 1 9.77 ? ? ? ? ? ? 18 LEU A CB 1 + ATOM 146 C CG . LEU A 1 18 . . 16.921 18.358 18.163 1 11.36 ? ? ? ? ? ? 18 LEU A CG 1 + ATOM 147 C CD1 . LEU A 1 18 . . 15.817 17.402 18.554 1 13.85 ? ? ? ? ? ? 18 LEU A CD1 1 + ATOM 148 C CD2 . LEU A 1 18 . . 17.616 18.876 19.409 1 12.69 ? ? ? ? ? ? 18 LEU A CD2 1 + ATOM 149 N N . LEU A 1 19 . . 18.387 19.568 14.864 1 10.75 ? ? ? ? ? ? 19 LEU A N 1 + ATOM 150 C CA . LEU A 1 19 . . 18.275 20.906 14.276 1 11.15 ? ? ? ? ? ? 19 LEU A CA 1 + ATOM 151 C C . LEU A 1 19 . . 17.671 20.873 12.874 1 12.52 ? ? ? ? ? ? 19 LEU A C 1 + ATOM 152 O O . LEU A 1 19 . . 16.932 21.777 12.485 1 10.05 ? ? ? ? ? ? 19 LEU A O 1 + ATOM 153 C CB . LEU A 1 19 . . 19.631 21.616 14.263 1 12.01 ? ? ? ? ? ? 19 LEU A CB 1 + ATOM 154 C CG . LEU A 1 19 . . 20.282 21.963 15.614 1 10.42 ? ? ? ? ? ? 19 LEU A CG 1 + ATOM 155 C CD1 . LEU A 1 19 . . 21.56 22.763 15.369 1 13.01 ? ? ? ? ? ? 19 LEU A CD1 1 + ATOM 156 C CD2 . LEU A 1 19 . . 19.312 22.742 16.513 1 11.45 ? ? ? ? ? ? 19 LEU A CD2 1 + ATOM 157 N N . LYS A 1 20 . . 17.944 19.795 12.15 1 14.41 ? ? ? ? ? ? 20 LYS A N 1 + ATOM 158 C CA . LYS A 1 20 . . 17.427 19.628 10.8 1 16.54 ? ? ? ? ? ? 20 LYS A CA 1 + ATOM 159 C C . LYS A 1 20 . . 15.902 19.512 10.832 1 16.17 ? ? ? ? ? ? 20 LYS A C 1 + ATOM 160 O O . LYS A 1 20 . . 15.201 20.164 10.053 1 15.9 ? ? ? ? ? ? 20 LYS A O 1 + ATOM 161 C CB . LYS A 1 20 . . 18.048 18.39 10.157 1 20.07 ? ? ? ? ? ? 20 LYS A CB 1 + ATOM 162 C CG . LYS A 1 20 . . 18.592 18.643 8.765 1 26.61 ? ? ? ? ? ? 20 LYS A CG 1 + ATOM 163 C CD . LYS A 1 20 . . 18.96 17.349 8.027 1 30.95 ? ? ? ? ? ? 20 LYS A CD 1 + ATOM 164 C CE . LYS A 1 20 . . 20.226 16.69 8.579 1 35.68 ? ? ? ? ? ? 20 LYS A CE 1 + ATOM 165 N NZ . LYS A 1 20 . . 21.485 17.466 8.342 1 39.27 ? ? ? ? ? ? 20 LYS A NZ 1 + ATOM 166 N N . VAL A 1 21 . . 15.395 18.7 11.759 1 15.31 ? ? ? ? ? ? 21 VAL A N 1 + ATOM 167 C CA . VAL A 1 21 . . 13.958 18.508 11.927 1 14.41 ? ? ? ? ? ? 21 VAL A CA 1 + ATOM 168 C C . VAL A 1 21 . . 13.275 19.831 12.316 1 15.02 ? ? ? ? ? ? 21 VAL A C 1 + ATOM 169 O O . VAL A 1 21 . . 12.15 20.119 11.878 1 13.59 ? ? ? ? ? ? 21 VAL A O 1 + ATOM 170 C CB . VAL A 1 21 . . 13.674 17.422 12.998 1 14.93 ? ? ? ? ? ? 21 VAL A CB 1 + ATOM 171 C CG1 . VAL A 1 21 . . 12.194 17.383 13.364 1 17.29 ? ? ? ? ? ? 21 VAL A CG1 1 + ATOM 172 C CG2 . VAL A 1 21 . . 14.115 16.082 12.482 1 15.09 ? ? ? ? ? ? 21 VAL A CG2 1 + ATOM 173 N N . LEU A 1 22 . . 13.966 20.643 13.119 1 14.52 ? ? ? ? ? ? 22 LEU A N 1 + ATOM 174 C CA . LEU A 1 22 . . 13.432 21.938 13.569 1 14.42 ? ? ? ? ? ? 22 LEU A CA 1 + ATOM 175 C C . LEU A 1 22 . . 13.478 22.984 12.467 1 15.49 ? ? ? ? ? ? 22 LEU A C 1 + ATOM 176 O O . LEU A 1 22 . . 13.038 24.115 12.666 1 16.81 ? ? ? ? ? ? 22 LEU A O 1 + ATOM 177 C CB . LEU A 1 22 . . 14.18 22.44 14.818 1 13.61 ? ? ? ? ? ? 22 LEU A CB 1 + ATOM 178 C CG . LEU A 1 22 . . 13.986 21.565 16.069 1 13.97 ? ? ? ? ? ? 22 LEU A CG 1 + ATOM 179 C CD1 . LEU A 1 22 . . 14.852 22.047 17.225 1 13.25 ? ? ? ? ? ? 22 LEU A CD1 1 + ATOM 180 C CD2 . LEU A 1 22 . . 12.525 21.58 16.467 1 14.62 ? ? ? ? ? ? 22 LEU A CD2 1 + ATOM 181 N N . GLY A 1 23 . . 14.062 22.618 11.328 1 16.41 ? ? ? ? ? ? 23 GLY A N 1 + ATOM 182 C CA . GLY A 1 23 . . 14.123 23.516 10.183 1 17.05 ? ? ? ? ? ? 23 GLY A CA 1 + ATOM 183 C C . GLY A 1 23 . . 15.241 24.539 10.125 1 18 ? ? ? ? ? ? 23 GLY A C 1 + ATOM 184 O O . GLY A 1 23 . . 15.112 25.545 9.425 1 19.45 ? ? ? ? ? ? 23 GLY A O 1 + ATOM 185 N N . VAL A 1 24 . . 16.32 24.315 10.869 1 14.78 ? ? ? ? ? ? 24 VAL A N 1 + ATOM 186 C CA . VAL A 1 24 . . 17.44 25.241 10.86 1 13.71 ? ? ? ? ? ? 24 VAL A CA 1 + ATOM 187 C C . VAL A 1 24 . . 18.289 24.983 9.607 1 15.09 ? ? ? ? ? ? 24 VAL A C 1 + ATOM 188 O O . VAL A 1 24 . . 18.679 23.84 9.334 1 14.12 ? ? ? ? ? ? 24 VAL A O 1 + ATOM 189 C CB . VAL A 1 24 . . 18.297 25.081 12.139 1 12.19 ? ? ? ? ? ? 24 VAL A CB 1 + ATOM 190 C CG1 . VAL A 1 24 . . 19.465 26.054 12.109 1 8.69 ? ? ? ? ? ? 24 VAL A CG1 1 + ATOM 191 C CG2 . VAL A 1 24 . . 17.416 25.294 13.388 1 11.37 ? ? ? ? ? ? 24 VAL A CG2 1 + ATOM 192 N N . ASN A 1 25 . . 18.595 26.047 8.866 1 15.37 ? ? ? ? ? ? 25 ASN A N 1 + ATOM 193 C CA . ASN A 1 25 . . 19.36 25.914 7.635 1 17.74 ? ? ? ? ? ? 25 ASN A CA 1 + ATOM 194 C C . ASN A 1 25 . . 20.808 25.466 7.819 1 18.29 ? ? ? ? ? ? 25 ASN A C 1 + ATOM 195 O O . ASN A 1 25 . . 21.377 25.592 8.903 1 18.05 ? ? ? ? ? ? 25 ASN A O 1 + ATOM 196 C CB . ASN A 1 25 . . 19.23 27.172 6.742 1 19.41 ? ? ? ? ? ? 25 ASN A CB 1 + ATOM 197 C CG . ASN A 1 25 . . 20.09 28.351 7.2 1 22.35 ? ? ? ? ? ? 25 ASN A CG 1 + ATOM 198 O OD1 . ASN A 1 25 . . 21.207 28.189 7.698 1 22.64 ? ? ? ? ? ? 25 ASN A OD1 1 + ATOM 199 N ND2 . ASN A 1 25 . . 19.602 29.558 6.933 1 24.15 ? ? ? ? ? ? 25 ASN A ND2 1 + ATOM 200 N N . VAL A 1 26 . . 21.398 24.971 6.733 1 18.67 ? ? ? ? ? ? 26 VAL A N 1 + ATOM 201 C CA . VAL A 1 26 . . 22.755 24.444 6.742 1 19.24 ? ? ? ? ? ? 26 VAL A CA 1 + ATOM 202 C C . VAL A 1 26 . . 23.825 25.28 7.421 1 18.39 ? ? ? ? ? ? 26 VAL A C 1 + ATOM 203 O O . VAL A 1 26 . . 24.558 24.764 8.261 1 18.5 ? ? ? ? ? ? 26 VAL A O 1 + ATOM 204 C CB . VAL A 1 26 . . 23.223 24.088 5.32 1 20.77 ? ? ? ? ? ? 26 VAL A CB 1 + ATOM 205 C CG1 . VAL A 1 26 . . 24.624 23.523 5.378 1 22.39 ? ? ? ? ? ? 26 VAL A CG1 1 + ATOM 206 C CG2 . VAL A 1 26 . . 22.276 23.084 4.698 1 21.28 ? ? ? ? ? ? 26 VAL A CG2 1 + ATOM 207 N N . MET A 1 27 . . 23.932 26.556 7.052 1 19 ? ? ? ? ? ? 27 MET A N 1 + ATOM 208 C CA . MET A 1 27 . . 24.948 27.433 7.628 1 19.54 ? ? ? ? ? ? 27 MET A CA 1 + ATOM 209 C C . MET A 1 27 . . 24.734 27.741 9.099 1 19.04 ? ? ? ? ? ? 27 MET A C 1 + ATOM 210 O O . MET A 1 27 . . 25.702 27.82 9.849 1 18.28 ? ? ? ? ? ? 27 MET A O 1 + ATOM 211 C CB . MET A 1 27 . . 25.104 28.736 6.83 1 23.31 ? ? ? ? ? ? 27 MET A CB 1 + ATOM 212 C CG . MET A 1 27 . . 25.955 28.602 5.552 1 29.99 ? ? ? ? ? ? 27 MET A CG 1 + ATOM 213 S SD . MET A 1 27 . . 24.975 28.527 4.01 1 37.48 ? ? ? ? ? ? 27 MET A SD 1 + ATOM 214 C CE . MET A 1 27 . . 26.198 29.15 2.776 1 35.24 ? ? ? ? ? ? 27 MET A CE 1 + ATOM 215 N N . LEU A 1 28 . . 23.48 27.932 9.507 1 16.74 ? ? ? ? ? ? 28 LEU A N 1 + ATOM 216 C CA . LEU A 1 28 . . 23.19 28.209 10.912 1 16.39 ? ? ? ? ? ? 28 LEU A CA 1 + ATOM 217 C C . LEU A 1 28 . . 23.477 26.954 11.722 1 16.86 ? ? ? ? ? ? 28 LEU A C 1 + ATOM 218 O O . LEU A 1 28 . . 23.954 27.038 12.852 1 15.09 ? ? ? ? ? ? 28 LEU A O 1 + ATOM 219 C CB . LEU A 1 28 . . 21.739 28.679 11.111 1 15.94 ? ? ? ? ? ? 28 LEU A CB 1 + ATOM 220 C CG . LEU A 1 28 . . 21.49 30.154 10.741 1 16.72 ? ? ? ? ? ? 28 LEU A CG 1 + ATOM 221 C CD1 . LEU A 1 28 . . 20.008 30.496 10.78 1 14.38 ? ? ? ? ? ? 28 LEU A CD1 1 + ATOM 222 C CD2 . LEU A 1 28 . . 22.302 31.074 11.665 1 12.81 ? ? ? ? ? ? 28 LEU A CD2 1 + ATOM 223 N N . ARG A 1 29 . . 23.228 25.791 11.121 1 16.05 ? ? ? ? ? ? 29 ARG A N 1 + ATOM 224 C CA . ARG A 1 29 . . 23.498 24.524 11.798 1 18.43 ? ? ? ? ? ? 29 ARG A CA 1 + ATOM 225 C C . ARG A 1 29 . . 24.98 24.377 12.076 1 19.22 ? ? ? ? ? ? 29 ARG A C 1 + ATOM 226 O O . ARG A 1 29 . . 25.383 23.987 13.171 1 17.97 ? ? ? ? ? ? 29 ARG A O 1 + ATOM 227 C CB . ARG A 1 29 . . 23.03 23.334 10.969 1 18.63 ? ? ? ? ? ? 29 ARG A CB 1 + ATOM 228 C CG . ARG A 1 29 . . 21.596 22.983 11.189 1 21.26 ? ? ? ? ? ? 29 ARG A CG 1 + ATOM 229 C CD . ARG A 1 29 . . 21.339 21.572 10.739 1 24.71 ? ? ? ? ? ? 29 ARG A CD 1 + ATOM 230 N NE . ARG A 1 29 . . 20.571 21.564 9.513 1 29.88 ? ? ? ? ? ? 29 ARG A NE 1 + ATOM 231 C CZ . ARG A 1 29 . . 21.019 21.147 8.34 1 29.19 ? ? ? ? ? ? 29 ARG A CZ 1 + ATOM 232 N NH1 . ARG A 1 29 . . 22.248 20.682 8.205 1 30.52 ? ? ? ? ? ? 29 ARG A NH1 1 + ATOM 233 N NH2 . ARG A 1 29 . . 20.232 21.233 7.295 1 31.61 ? ? ? ? ? ? 29 ARG A NH2 1 + ATOM 234 N N . LYS A 1 30 . . 25.79 24.709 11.078 1 19.76 ? ? ? ? ? ? 30 LYS A N 1 + ATOM 235 C CA . LYS A 1 30 . . 27.235 24.619 11.198 1 21.96 ? ? ? ? ? ? 30 LYS A CA 1 + ATOM 236 C C . LYS A 1 30 . . 27.706 25.418 12.417 1 20.91 ? ? ? ? ? ? 30 LYS A C 1 + ATOM 237 O O . LYS A 1 30 . . 28.47 24.916 13.239 1 22.15 ? ? ? ? ? ? 30 LYS A O 1 + ATOM 238 C CB . LYS A 1 30 . . 27.894 25.143 9.915 1 25.07 ? ? ? ? ? ? 30 LYS A CB 1 + ATOM 239 C CG . LYS A 1 30 . . 29.404 25.031 9.905 1 30.48 ? ? ? ? ? ? 30 LYS A CG 1 + ATOM 240 C CD . LYS A 1 30 . . 30.013 25.631 8.639 1 35.43 ? ? ? ? ? ? 30 LYS A CD 1 + ATOM 241 C CE . LYS A 1 30 . . 31.533 25.759 8.778 1 37.96 ? ? ? ? ? ? 30 LYS A CE 1 + ATOM 242 N NZ . LYS A 1 30 . . 32.18 26.388 7.584 1 41.61 ? ? ? ? ? ? 30 LYS A NZ 1 + ATOM 243 N N . ILE A 1 31 . . 27.208 26.643 12.544 1 18.38 ? ? ? ? ? ? 31 ILE A N 1 + ATOM 244 C CA . ILE A 1 31 . . 27.557 27.527 13.652 1 16.41 ? ? ? ? ? ? 31 ILE A CA 1 + ATOM 245 C C . ILE A 1 31 . . 27.105 26.932 14.989 1 15.39 ? ? ? ? ? ? 31 ILE A C 1 + ATOM 246 O O . ILE A 1 31 . . 27.888 26.855 15.93 1 14.9 ? ? ? ? ? ? 31 ILE A O 1 + ATOM 247 C CB . ILE A 1 31 . . 26.881 28.92 13.471 1 16.63 ? ? ? ? ? ? 31 ILE A CB 1 + ATOM 248 C CG1 . ILE A 1 31 . . 27.419 29.606 12.208 1 18.74 ? ? ? ? ? ? 31 ILE A CG1 1 + ATOM 249 C CG2 . ILE A 1 31 . . 27.071 29.791 14.713 1 15.71 ? ? ? ? ? ? 31 ILE A CG2 1 + ATOM 250 C CD1 . ILE A 1 31 . . 26.735 30.946 11.858 1 17.27 ? ? ? ? ? ? 31 ILE A CD1 1 + ATOM 251 N N . ALA A 1 32 . . 25.853 26.487 15.048 1 13.39 ? ? ? ? ? ? 32 ALA A N 1 + ATOM 252 C CA . ALA A 1 32 . . 25.271 25.93 16.267 1 12.76 ? ? ? ? ? ? 32 ALA A CA 1 + ATOM 253 C C . ALA A 1 32 . . 25.994 24.685 16.775 1 12.11 ? ? ? ? ? ? 32 ALA A C 1 + ATOM 254 O O . ALA A 1 32 . . 26.325 24.598 17.946 1 10.54 ? ? ? ? ? ? 32 ALA A O 1 + ATOM 255 C CB . ALA A 1 32 . . 23.79 25.638 16.04 1 12.45 ? ? ? ? ? ? 32 ALA A CB 1 + ATOM 256 N N . VAL A 1 33 . . 26.252 23.731 15.886 1 11.95 ? ? ? ? ? ? 33 VAL A N 1 + ATOM 257 C CA . VAL A 1 33 . . 26.932 22.49 16.256 1 13.8 ? ? ? ? ? ? 33 VAL A CA 1 + ATOM 258 C C . VAL A 1 33 . . 28.328 22.701 16.855 1 14 ? ? ? ? ? ? 33 VAL A C 1 + ATOM 259 O O . VAL A 1 33 . . 28.693 22.048 17.832 1 14.07 ? ? ? ? ? ? 33 VAL A O 1 + ATOM 260 C CB . VAL A 1 33 . . 27.016 21.504 15.044 1 13.56 ? ? ? ? ? ? 33 VAL A CB 1 + ATOM 261 C CG1 . VAL A 1 33 . . 27.909 20.318 15.375 1 16.07 ? ? ? ? ? ? 33 VAL A CG1 1 + ATOM 262 C CG2 . VAL A 1 33 . . 25.621 21.006 14.684 1 14.96 ? ? ? ? ? ? 33 VAL A CG2 1 + ATOM 263 N N . ALA A 1 34 . . 29.101 23.62 16.281 1 14.73 ? ? ? ? ? ? 34 ALA A N 1 + ATOM 264 C CA . ALA A 1 34 . . 30.443 23.898 16.78 1 14.95 ? ? ? ? ? ? 34 ALA A CA 1 + ATOM 265 C C . ALA A 1 34 . . 30.381 24.505 18.178 1 15.59 ? ? ? ? ? ? 34 ALA A C 1 + ATOM 266 O O . ALA A 1 34 . . 31.12 24.085 19.065 1 16.65 ? ? ? ? ? ? 34 ALA A O 1 + ATOM 267 C CB . ALA A 1 34 . . 31.191 24.844 15.833 1 16.1 ? ? ? ? ? ? 34 ALA A CB 1 + ATOM 268 N N . ALA A 1 35 . . 29.495 25.48 18.375 1 13.2 ? ? ? ? ? ? 35 ALA A N 1 + ATOM 269 C CA . ALA A 1 35 . . 29.371 26.134 19.671 1 13.04 ? ? ? ? ? ? 35 ALA A CA 1 + ATOM 270 C C . ALA A 1 35 . . 28.807 25.2 20.749 1 12.91 ? ? ? ? ? ? 35 ALA A C 1 + ATOM 271 O O . ALA A 1 35 . . 29.245 25.239 21.895 1 12.32 ? ? ? ? ? ? 35 ALA A O 1 + ATOM 272 C CB . ALA A 1 35 . . 28.517 27.387 19.552 1 12.14 ? ? ? ? ? ? 35 ALA A CB 1 + ATOM 273 N N . ALA A 1 36 . . 27.878 24.332 20.362 1 11.4 ? ? ? ? ? ? 36 ALA A N 1 + ATOM 274 C CA . ALA A 1 36 . . 27.253 23.416 21.312 1 12.63 ? ? ? ? ? ? 36 ALA A CA 1 + ATOM 275 C C . ALA A 1 36 . . 28.128 22.256 21.77 1 13.4 ? ? ? ? ? ? 36 ALA A C 1 + ATOM 276 O O . ALA A 1 36 . . 27.743 21.512 22.668 1 13.47 ? ? ? ? ? ? 36 ALA A O 1 + ATOM 277 C CB . ALA A 1 36 . . 25.952 22.883 20.744 1 11.79 ? ? ? ? ? ? 36 ALA A CB 1 + ATOM 278 N N . SER A 1 37 . . 29.286 22.08 21.148 1 13.86 ? ? ? ? ? ? 37 SER A N 1 + ATOM 279 C CA . SER A 1 37 . . 30.169 20.983 21.52 1 15.95 ? ? ? ? ? ? 37 SER A CA 1 + ATOM 280 C C . SER A 1 37 . . 30.938 21.245 22.818 1 16.46 ? ? ? ? ? ? 37 SER A C 1 + ATOM 281 O O . SER A 1 37 . . 31.488 20.32 23.406 1 18.23 ? ? ? ? ? ? 37 SER A O 1 + ATOM 282 C CB . SER A 1 37 . . 31.145 20.689 20.388 1 16.93 ? ? ? ? ? ? 37 SER A CB 1 + ATOM 283 O OG . SER A 1 37 . . 32.1 21.729 20.293 1 21.65 ? ? ? ? ? ? 37 SER A OG 1 + ATOM 284 N N . LYS A 1 38 . . 30.957 22.496 23.272 1 16.91 ? ? ? ? ? ? 38 LYS A N 1 + ATOM 285 C CA . LYS A 1 38 . . 31.657 22.869 24.502 1 18.36 ? ? ? ? ? ? 38 LYS A CA 1 + ATOM 286 C C . LYS A 1 38 . . 30.817 23.809 25.382 1 15.9 ? ? ? ? ? ? 38 LYS A C 1 + ATOM 287 O O . LYS A 1 38 . . 31.175 24.975 25.591 1 16.72 ? ? ? ? ? ? 38 LYS A O 1 + ATOM 288 C CB . LYS A 1 38 . . 33.004 23.539 24.156 1 23.99 ? ? ? ? ? ? 38 LYS A CB 1 + ATOM 289 C CG . LYS A 1 38 . . 32.907 24.607 23.046 1 30.97 ? ? ? ? ? ? 38 LYS A CG 1 + ATOM 290 C CD . LYS A 1 38 . . 34.25 25.32 22.792 1 36.44 ? ? ? ? ? ? 38 LYS A CD 1 + ATOM 291 C CE . LYS A 1 38 . . 34.266 26.098 21.456 1 38.7 ? ? ? ? ? ? 38 LYS A CE 1 + ATOM 292 N NZ . LYS A 1 38 . . 33.193 27.131 21.321 1 39.37 ? ? ? ? ? ? 38 LYS A NZ 1 + ATOM 293 N N . PRO A 1 39 . . 29.669 23.321 25.906 1 13.53 ? ? ? ? ? ? 39 PRO A N 1 + ATOM 294 C CA . PRO A 1 39 . . 28.851 24.201 26.747 1 11.87 ? ? ? ? ? ? 39 PRO A CA 1 + ATOM 295 C C . PRO A 1 39 . . 29.292 24.248 28.211 1 12.05 ? ? ? ? ? ? 39 PRO A C 1 + ATOM 296 O O . PRO A 1 39 . . 30.027 23.38 28.676 1 12.12 ? ? ? ? ? ? 39 PRO A O 1 + ATOM 297 C CB . PRO A 1 39 . . 27.469 23.56 26.649 1 9.34 ? ? ? ? ? ? 39 PRO A CB 1 + ATOM 298 C CG . PRO A 1 39 . . 27.779 22.131 26.593 1 10.32 ? ? ? ? ? ? 39 PRO A CG 1 + ATOM 299 C CD . PRO A 1 39 . . 29.009 22.02 25.703 1 10.86 ? ? ? ? ? ? 39 PRO A CD 1 + ATOM 300 N N . ALA A 1 40 . . 28.921 25.316 28.898 1 11.52 ? ? ? ? ? ? 40 ALA A N 1 + ATOM 301 C CA . ALA A 1 40 . . 29.192 25.423 30.329 1 11.84 ? ? ? ? ? ? 40 ALA A CA 1 + ATOM 302 C C . ALA A 1 40 . . 27.773 25.329 30.894 1 10.23 ? ? ? ? ? ? 40 ALA A C 1 + ATOM 303 O O . ALA A 1 40 . . 26.894 26.08 30.478 1 10.42 ? ? ? ? ? ? 40 ALA A O 1 + ATOM 304 C CB . ALA A 1 40 . . 29.83 26.767 30.673 1 11.4 ? ? ? ? ? ? 40 ALA A CB 1 + ATOM 305 N N . VAL A 1 41 . . 27.518 24.345 31.75 1 10.73 ? ? ? ? ? ? 41 VAL A N 1 + ATOM 306 C CA . VAL A 1 41 . . 26.185 24.169 32.333 1 9.92 ? ? ? ? ? ? 41 VAL A CA 1 + ATOM 307 C C . VAL A 1 41 . . 26.226 24.295 33.854 1 11.64 ? ? ? ? ? ? 41 VAL A C 1 + ATOM 308 O O . VAL A 1 41 . . 27.026 23.627 34.514 1 11.4 ? ? ? ? ? ? 41 VAL A O 1 + ATOM 309 C CB . VAL A 1 41 . . 25.594 22.772 31.987 1 10.67 ? ? ? ? ? ? 41 VAL A CB 1 + ATOM 310 C CG1 . VAL A 1 41 . . 24.204 22.596 32.612 1 11.34 ? ? ? ? ? ? 41 VAL A CG1 1 + ATOM 311 C CG2 . VAL A 1 41 . . 25.507 22.583 30.475 1 11.31 ? ? ? ? ? ? 41 VAL A CG2 1 + ATOM 312 N N . GLU A 1 42 . . 25.364 25.147 34.399 1 10.94 ? ? ? ? ? ? 42 GLU A N 1 + ATOM 313 C CA . GLU A 1 42 . . 25.271 25.327 35.845 1 12.4 ? ? ? ? ? ? 42 GLU A CA 1 + ATOM 314 C C . GLU A 1 42 . . 23.837 25.095 36.316 1 11.42 ? ? ? ? ? ? 42 GLU A C 1 + ATOM 315 O O . GLU A 1 42 . . 22.898 25.72 35.825 1 10.46 ? ? ? ? ? ? 42 GLU A O 1 + ATOM 316 C CB . GLU A 1 42 . . 25.711 26.721 36.27 1 16.26 ? ? ? ? ? ? 42 GLU A CB 1 + ATOM 317 C CG . GLU A 1 42 . . 25.495 26.947 37.768 1 23.78 ? ? ? ? ? ? 42 GLU A CG 1 + ATOM 318 C CD . GLU A 1 42 . . 25.944 28.311 38.242 1 27.94 ? ? ? ? ? ? 42 GLU A CD 1 + ATOM 319 O OE1 . GLU A 1 42 . . 25.308 29.329 37.872 1 29.92 ? ? ? ? ? ? 42 GLU A OE1 1 + ATOM 320 O OE2 . GLU A 1 42 . . 26.935 28.351 39.002 1 32.64 ? ? ? ? ? ? 42 GLU A OE2 1 + ATOM 321 N N . ILE A 1 43 . . 23.673 24.176 37.261 1 10.55 ? ? ? ? ? ? 43 ILE A N 1 + ATOM 322 C CA . ILE A 1 43 . . 22.362 23.864 37.794 1 10.69 ? ? ? ? ? ? 43 ILE A CA 1 + ATOM 323 C C . ILE A 1 43 . . 22.36 24.12 39.3 1 11.07 ? ? ? ? ? ? 43 ILE A C 1 + ATOM 324 O O . ILE A 1 43 . . 23.307 23.764 39.992 1 10.83 ? ? ? ? ? ? 43 ILE A O 1 + ATOM 325 C CB . ILE A 1 43 . . 21.996 22.374 37.552 1 10.47 ? ? ? ? ? ? 43 ILE A CB 1 + ATOM 326 C CG1 . ILE A 1 43 . . 21.974 22.072 36.056 1 10.46 ? ? ? ? ? ? 43 ILE A CG1 1 + ATOM 327 C CG2 . ILE A 1 43 . . 20.636 22.031 38.186 1 10.34 ? ? ? ? ? ? 43 ILE A CG2 1 + ATOM 328 C CD1 . ILE A 1 43 . . 21.607 20.639 35.726 1 9 ? ? ? ? ? ? 43 ILE A CD1 1 + ATOM 329 N N . LYS A 1 44 . . 21.315 24.784 39.778 1 12.26 ? ? ? ? ? ? 44 LYS A N 1 + ATOM 330 C CA . LYS A 1 44 . . 21.127 25.051 41.201 1 13.96 ? ? ? ? ? ? 44 LYS A CA 1 + ATOM 331 C C . LYS A 1 44 . . 19.729 24.528 41.516 1 14.16 ? ? ? ? ? ? 44 LYS A C 1 + ATOM 332 O O . LYS A 1 44 . . 18.749 24.92 40.873 1 14.12 ? ? ? ? ? ? 44 LYS A O 1 + ATOM 333 C CB . LYS A 1 44 . . 21.22 26.545 41.503 1 16.58 ? ? ? ? ? ? 44 LYS A CB 1 + ATOM 334 C CG . LYS A 1 44 . . 22.58 27.15 41.17 1 22.9 ? ? ? ? ? ? 44 LYS A CG 1 + ATOM 335 C CD . LYS A 1 44 . . 22.571 28.654 41.385 1 29.01 ? ? ? ? ? ? 44 LYS A CD 1 + ATOM 336 C CE . LYS A 1 44 . . 23.89 29.293 40.982 1 31.56 ? ? ? ? ? ? 44 LYS A CE 1 + ATOM 337 N NZ . LYS A 1 44 . . 23.818 30.781 41.111 1 34.7 ? ? ? ? ? ? 44 LYS A NZ 1 + ATOM 338 N N . GLN A 1 45 . . 19.649 23.594 42.46 1 15.66 ? ? ? ? ? ? 45 GLN A N 1 + ATOM 339 C CA . GLN A 1 45 . . 18.377 22.993 42.852 1 16.03 ? ? ? ? ? ? 45 GLN A CA 1 + ATOM 340 C C . GLN A 1 45 . . 18.098 23.182 44.342 1 17.6 ? ? ? ? ? ? 45 GLN A C 1 + ATOM 341 O O . GLN A 1 45 . . 18.989 23.024 45.164 1 17.17 ? ? ? ? ? ? 45 GLN A O 1 + ATOM 342 C CB . GLN A 1 45 . . 18.397 21.498 42.544 1 15.51 ? ? ? ? ? ? 45 GLN A CB 1 + ATOM 343 C CG . GLN A 1 45 . . 17.168 20.744 43.015 1 13.62 ? ? ? ? ? ? 45 GLN A CG 1 + ATOM 344 C CD . GLN A 1 45 . . 17.312 19.256 42.838 1 15.68 ? ? ? ? ? ? 45 GLN A CD 1 + ATOM 345 O OE1 . GLN A 1 45 . . 18.348 18.769 42.397 1 18.84 ? ? ? ? ? ? 45 GLN A OE1 1 + ATOM 346 N NE2 . GLN A 1 45 . . 16.276 18.521 43.177 1 16.73 ? ? ? ? ? ? 45 GLN A NE2 1 + ATOM 347 N N . GLU A 1 46 . . 16.868 23.551 44.67 1 18.48 ? ? ? ? ? ? 46 GLU A N 1 + ATOM 348 C CA . GLU A 1 46 . . 16.441 23.718 46.062 1 21.26 ? ? ? ? ? ? 46 GLU A CA 1 + ATOM 349 C C . GLU A 1 46 . . 15.108 23.004 46.105 1 19.06 ? ? ? ? ? ? 46 GLU A C 1 + ATOM 350 O O . GLU A 1 46 . . 14.08 23.589 45.784 1 20.08 ? ? ? ? ? ? 46 GLU A O 1 + ATOM 351 C CB . GLU A 1 46 . . 16.239 25.194 46.408 1 26.45 ? ? ? ? ? ? 46 GLU A CB 1 + ATOM 352 C CG . GLU A 1 46 . . 17.284 25.787 47.361 1 37.46 ? ? ? ? ? ? 46 GLU A CG 1 + ATOM 353 C CD . GLU A 1 46 . . 17.093 25.374 48.832 1 42.24 ? ? ? ? ? ? 46 GLU A CD 1 + ATOM 354 O OE1 . GLU A 1 46 . . 16.192 25.944 49.501 1 44.05 ? ? ? ? ? ? 46 GLU A OE1 1 + ATOM 355 O OE2 . GLU A 1 46 . . 17.867 24.507 49.32 1 44.14 ? ? ? ? ? ? 46 GLU A OE2 1 + ATOM 356 N N . GLY A 1 47 . . 15.131 21.72 46.429 1 18.35 ? ? ? ? ? ? 47 GLY A N 1 + ATOM 357 C CA . GLY A 1 47 . . 13.893 20.97 46.463 1 18.96 ? ? ? ? ? ? 47 GLY A CA 1 + ATOM 358 C C . GLY A 1 47 . . 13.382 20.755 45.053 1 18.27 ? ? ? ? ? ? 47 GLY A C 1 + ATOM 359 O O . GLY A 1 47 . . 14.067 20.157 44.238 1 18.05 ? ? ? ? ? ? 47 GLY A O 1 + ATOM 360 N N . ASP A 1 48 . . 12.194 21.262 44.755 1 16.66 ? ? ? ? ? ? 48 ASP A N 1 + ATOM 361 C CA . ASP A 1 48 . . 11.617 21.107 43.42 1 16.86 ? ? ? ? ? ? 48 ASP A CA 1 + ATOM 362 C C . ASP A 1 48 . . 11.771 22.378 42.566 1 15.92 ? ? ? ? ? ? 48 ASP A C 1 + ATOM 363 O O . ASP A 1 48 . . 11.139 22.511 41.504 1 14.5 ? ? ? ? ? ? 48 ASP A O 1 + ATOM 364 C CB . ASP A 1 48 . . 10.136 20.694 43.513 1 19 ? ? ? ? ? ? 48 ASP A CB 1 + ATOM 365 C CG . ASP A 1 48 . . 9.943 19.221 43.897 1 21.49 ? ? ? ? ? ? 48 ASP A CG 1 + ATOM 366 O OD1 . ASP A 1 48 . . 10.901 18.406 43.84 1 23.51 ? ? ? ? ? ? 48 ASP A OD1 1 + ATOM 367 O OD2 . ASP A 1 48 . . 8.802 18.868 44.243 1 25.04 ? ? ? ? ? ? 48 ASP A OD2 1 + ATOM 368 N N . THR A 1 49 . . 12.61 23.299 43.042 1 13.75 ? ? ? ? ? ? 49 THR A N 1 + ATOM 369 C CA . THR A 1 49 . . 12.87 24.551 42.348 1 13.82 ? ? ? ? ? ? 49 THR A CA 1 + ATOM 370 C C . THR A 1 49 . . 14.231 24.46 41.678 1 13.22 ? ? ? ? ? ? 49 THR A C 1 + ATOM 371 O O . THR A 1 49 . . 15.235 24.152 42.322 1 12.56 ? ? ? ? ? ? 49 THR A O 1 + ATOM 372 C CB . THR A 1 49 . . 12.847 25.741 43.316 1 16.1 ? ? ? ? ? ? 49 THR A CB 1 + ATOM 373 O OG1 . THR A 1 49 . . 11.556 25.815 43.941 1 17.94 ? ? ? ? ? ? 49 THR A OG1 1 + ATOM 374 C CG2 . THR A 1 49 . . 13.1 27.037 42.571 1 16.15 ? ? ? ? ? ? 49 THR A CG2 1 + ATOM 375 N N . PHE A 1 50 . . 14.266 24.794 40.392 1 12.2 ? ? ? ? ? ? 50 PHE A N 1 + ATOM 376 C CA . PHE A 1 50 . . 15.485 24.704 39.602 1 10.82 ? ? ? ? ? ? 50 PHE A CA 1 + ATOM 377 C C . PHE A 1 50 . . 15.842 25.979 38.855 1 10.4 ? ? ? ? ? ? 50 PHE A C 1 + ATOM 378 O O . PHE A 1 50 . . 14.968 26.758 38.46 1 9.9 ? ? ? ? ? ? 50 PHE A O 1 + ATOM 379 C CB . PHE A 1 50 . . 15.338 23.591 38.547 1 10.78 ? ? ? ? ? ? 50 PHE A CB 1 + ATOM 380 C CG . PHE A 1 50 . . 15.316 22.192 39.107 1 13.13 ? ? ? ? ? ? 50 PHE A CG 1 + ATOM 381 C CD1 . PHE A 1 50 . . 14.146 21.653 39.634 1 11.97 ? ? ? ? ? ? 50 PHE A CD1 1 + ATOM 382 C CD2 . PHE A 1 50 . . 16.464 21.401 39.079 1 14.34 ? ? ? ? ? ? 50 PHE A CD2 1 + ATOM 383 C CE1 . PHE A 1 50 . . 14.113 20.367 40.12 1 12.69 ? ? ? ? ? ? 50 PHE A CE1 1 + ATOM 384 C CE2 . PHE A 1 50 . . 16.439 20.098 39.569 1 14.64 ? ? ? ? ? ? 50 PHE A CE2 1 + ATOM 385 C CZ . PHE A 1 50 . . 15.258 19.582 40.092 1 13.15 ? ? ? ? ? ? 50 PHE A CZ 1 + ATOM 386 N N . TYR A 1 51 . . 17.147 26.165 38.678 1 10.37 ? ? ? ? ? ? 51 TYR A N 1 + ATOM 387 C CA . TYR A 1 51 . . 17.709 27.258 37.91 1 10.95 ? ? ? ? ? ? 51 TYR A CA 1 + ATOM 388 C C . TYR A 1 51 . . 18.714 26.513 37.039 1 9.84 ? ? ? ? ? ? 51 TYR A C 1 + ATOM 389 O O . TYR A 1 51 . . 19.54 25.761 37.547 1 9.78 ? ? ? ? ? ? 51 TYR A O 1 + ATOM 390 C CB . TYR A 1 51 . . 18.436 28.284 38.79 1 12.57 ? ? ? ? ? ? 51 TYR A CB 1 + ATOM 391 C CG . TYR A 1 51 . . 19.396 29.178 38.014 1 12.91 ? ? ? ? ? ? 51 TYR A CG 1 + ATOM 392 C CD1 . TYR A 1 51 . . 18.939 30.302 37.327 1 15.83 ? ? ? ? ? ? 51 TYR A CD1 1 + ATOM 393 C CD2 . TYR A 1 51 . . 20.762 28.896 37.974 1 14.05 ? ? ? ? ? ? 51 TYR A CD2 1 + ATOM 394 C CE1 . TYR A 1 51 . . 19.822 31.126 36.621 1 16.52 ? ? ? ? ? ? 51 TYR A CE1 1 + ATOM 395 C CE2 . TYR A 1 51 . . 21.655 29.705 37.275 1 14.62 ? ? ? ? ? ? 51 TYR A CE2 1 + ATOM 396 C CZ . TYR A 1 51 . . 21.179 30.818 36.604 1 16.59 ? ? ? ? ? ? 51 TYR A CZ 1 + ATOM 397 O OH . TYR A 1 51 . . 22.06 31.633 35.932 1 17.52 ? ? ? ? ? ? 51 TYR A OH 1 + ATOM 398 N N . ILE A 1 52 . . 18.61 26.676 35.726 1 10.57 ? ? ? ? ? ? 52 ILE A N 1 + ATOM 399 C CA . ILE A 1 52 . . 19.52 26.004 34.801 1 9.09 ? ? ? ? ? ? 52 ILE A CA 1 + ATOM 400 C C . ILE A 1 52 . . 20.066 27.02 33.801 1 8.55 ? ? ? ? ? ? 52 ILE A C 1 + ATOM 401 O O . ILE A 1 52 . . 19.296 27.652 33.086 1 10.49 ? ? ? ? ? ? 52 ILE A O 1 + ATOM 402 C CB . ILE A 1 52 . . 18.807 24.859 34.026 1 8.96 ? ? ? ? ? ? 52 ILE A CB 1 + ATOM 403 C CG1 . ILE A 1 52 . . 18.242 23.814 35.013 1 9.15 ? ? ? ? ? ? 52 ILE A CG1 1 + ATOM 404 C CG2 . ILE A 1 52 . . 19.792 24.189 33.07 1 10.39 ? ? ? ? ? ? 52 ILE A CG2 1 + ATOM 405 C CD1 . ILE A 1 52 . . 17.585 22.616 34.366 1 8.1 ? ? ? ? ? ? 52 ILE A CD1 1 + ATOM 406 N N . LYS A 1 53 . . 21.388 27.197 33.791 1 8.61 ? ? ? ? ? ? 53 LYS A N 1 + ATOM 407 C CA . LYS A 1 53 . . 22.049 28.115 32.868 1 9.66 ? ? ? ? ? ? 53 LYS A CA 1 + ATOM 408 C C . LYS A 1 53 . . 22.939 27.319 31.924 1 8.71 ? ? ? ? ? ? 53 LYS A C 1 + ATOM 409 O O . LYS A 1 53 . . 23.815 26.583 32.362 1 7.58 ? ? ? ? ? ? 53 LYS A O 1 + ATOM 410 C CB . LYS A 1 53 . . 22.909 29.12 33.611 1 10.6 ? ? ? ? ? ? 53 LYS A CB 1 + ATOM 411 C CG . LYS A 1 53 . . 23.58 30.135 32.688 1 14.21 ? ? ? ? ? ? 53 LYS A CG 1 + ATOM 412 C CD . LYS A 1 53 . . 24.496 31.006 33.505 1 20.27 ? ? ? ? ? ? 53 LYS A CD 1 + ATOM 413 C CE . LYS A 1 53 . . 24.831 32.319 32.828 1 26.91 ? ? ? ? ? ? 53 LYS A CE 1 + ATOM 414 N NZ . LYS A 1 53 . . 25.878 33.009 33.659 1 29.12 ? ? ? ? ? ? 53 LYS A NZ 1 + ATOM 415 N N . THR A 1 54 . . 22.686 27.445 30.625 1 8.49 ? ? ? ? ? ? 54 THR A N 1 + ATOM 416 C CA . THR A 1 54 . . 23.478 26.747 29.628 1 7.98 ? ? ? ? ? ? 54 THR A CA 1 + ATOM 417 C C . THR A 1 54 . . 24.118 27.82 28.764 1 8.23 ? ? ? ? ? ? 54 THR A C 1 + ATOM 418 O O . THR A 1 54 . . 23.433 28.584 28.087 1 8.4 ? ? ? ? ? ? 54 THR A O 1 + ATOM 419 C CB . THR A 1 54 . . 22.621 25.817 28.789 1 8.33 ? ? ? ? ? ? 54 THR A CB 1 + ATOM 420 O OG1 . THR A 1 54 . . 21.896 24.946 29.66 1 9.95 ? ? ? ? ? ? 54 THR A OG1 1 + ATOM 421 C CG2 . THR A 1 54 . . 23.505 24.976 27.873 1 4.95 ? ? ? ? ? ? 54 THR A CG2 1 + ATOM 422 N N . SER A 1 55 . . 25.444 27.84 28.758 1 8.75 ? ? ? ? ? ? 55 SER A N 1 + ATOM 423 C CA . SER A 1 55 . . 26.171 28.865 28.047 1 10.5 ? ? ? ? ? ? 55 SER A CA 1 + ATOM 424 C C . SER A 1 55 . . 27.116 28.382 26.95 1 9.24 ? ? ? ? ? ? 55 SER A C 1 + ATOM 425 O O . SER A 1 55 . . 27.802 27.37 27.101 1 8.98 ? ? ? ? ? ? 55 SER A O 1 + ATOM 426 C CB . SER A 1 55 . . 26.934 29.694 29.082 1 13.09 ? ? ? ? ? ? 55 SER A CB 1 + ATOM 427 O OG . SER A 1 55 . . 27.781 30.646 28.473 1 23.11 ? ? ? ? ? ? 55 SER A OG 1 + ATOM 428 N N . THR A 1 56 . . 27.091 29.094 25.825 1 8.86 ? ? ? ? ? ? 56 THR A N 1 + ATOM 429 C CA . THR A 1 56 . . 27.978 28.831 24.684 1 8.05 ? ? ? ? ? ? 56 THR A CA 1 + ATOM 430 C C . THR A 1 56 . . 28.393 30.215 24.138 1 8.09 ? ? ? ? ? ? 56 THR A C 1 + ATOM 431 O O . THR A 1 56 . . 27.834 31.237 24.525 1 7.17 ? ? ? ? ? ? 56 THR A O 1 + ATOM 432 C CB . THR A 1 56 . . 27.296 28.024 23.534 1 6.7 ? ? ? ? ? ? 56 THR A CB 1 + ATOM 433 O OG1 . THR A 1 56 . . 26.294 28.829 22.909 1 9.76 ? ? ? ? ? ? 56 THR A OG1 1 + ATOM 434 C CG2 . THR A 1 56 . . 26.653 26.751 24.049 1 7.76 ? ? ? ? ? ? 56 THR A CG2 1 + ATOM 435 N N . THR A 1 57 . . 29.381 30.242 23.249 1 9.17 ? ? ? ? ? ? 57 THR A N 1 + ATOM 436 C CA . THR A 1 57 . . 29.871 31.485 22.644 1 8.49 ? ? ? ? ? ? 57 THR A CA 1 + ATOM 437 C C . THR A 1 57 . . 28.82 32.222 21.802 1 7.5 ? ? ? ? ? ? 57 THR A C 1 + ATOM 438 O O . THR A 1 57 . . 28.952 33.412 21.565 1 9.4 ? ? ? ? ? ? 57 THR A O 1 + ATOM 439 C CB . THR A 1 57 . . 31.091 31.205 21.716 1 9.12 ? ? ? ? ? ? 57 THR A CB 1 + ATOM 440 O OG1 . THR A 1 57 . . 30.758 30.171 20.786 1 9.41 ? ? ? ? ? ? 57 THR A OG1 1 + ATOM 441 C CG2 . THR A 1 57 . . 32.297 30.775 22.516 1 11.48 ? ? ? ? ? ? 57 THR A CG2 1 + ATOM 442 N N . VAL A 1 58 . . 27.786 31.51 21.356 1 8.04 ? ? ? ? ? ? 58 VAL A N 1 + ATOM 443 C CA . VAL A 1 58 . . 26.733 32.09 20.5 1 9.09 ? ? ? ? ? ? 58 VAL A CA 1 + ATOM 444 C C . VAL A 1 58 . . 25.328 32.224 21.102 1 8.67 ? ? ? ? ? ? 58 VAL A C 1 + ATOM 445 O O . VAL A 1 58 . . 24.466 32.892 20.531 1 6.97 ? ? ? ? ? ? 58 VAL A O 1 + ATOM 446 C CB . VAL A 1 58 . . 26.602 31.287 19.155 1 9.96 ? ? ? ? ? ? 58 VAL A CB 1 + ATOM 447 C CG1 . VAL A 1 58 . . 27.976 31.161 18.454 1 11.08 ? ? ? ? ? ? 58 VAL A CG1 1 + ATOM 448 C CG2 . VAL A 1 58 . . 26.01 29.89 19.404 1 9.41 ? ? ? ? ? ? 58 VAL A CG2 1 + ATOM 449 N N . ARG A 1 59 . . 25.1 31.62 22.266 1 8.88 ? ? ? ? ? ? 59 ARG A N 1 + ATOM 450 C CA . ARG A 1 59 . . 23.783 31.655 22.882 1 9.95 ? ? ? ? ? ? 59 ARG A CA 1 + ATOM 451 C C . ARG A 1 59 . . 23.843 31.14 24.303 1 10.14 ? ? ? ? ? ? 59 ARG A C 1 + ATOM 452 O O . ARG A 1 59 . . 24.44 30.108 24.556 1 10.1 ? ? ? ? ? ? 59 ARG A O 1 + ATOM 453 C CB . ARG A 1 59 . . 22.837 30.751 22.074 1 13.11 ? ? ? ? ? ? 59 ARG A CB 1 + ATOM 454 C CG . ARG A 1 59 . . 21.417 30.569 22.623 1 16.8 ? ? ? ? ? ? 59 ARG A CG 1 + ATOM 455 C CD . ARG A 1 59 . . 20.521 29.961 21.535 1 18.74 ? ? ? ? ? ? 59 ARG A CD 1 + ATOM 456 N NE . ARG A 1 59 . . 19.25 29.44 22.032 1 20.63 ? ? ? ? ? ? 59 ARG A NE 1 + ATOM 457 C CZ . ARG A 1 59 . . 18.147 30.165 22.193 1 22.94 ? ? ? ? ? ? 59 ARG A CZ 1 + ATOM 458 N NH1 . ARG A 1 59 . . 18.138 31.462 21.894 1 22.55 ? ? ? ? ? ? 59 ARG A NH1 1 + ATOM 459 N NH2 . ARG A 1 59 . . 17.051 29.594 22.686 1 23.68 ? ? ? ? ? ? 59 ARG A NH2 1 + ATOM 460 N N . THR A 1 60 . . 23.183 31.849 25.211 1 11.23 ? ? ? ? ? ? 60 THR A N 1 + ATOM 461 C CA . THR A 1 60 . . 23.12 31.458 26.611 1 11.84 ? ? ? ? ? ? 60 THR A CA 1 + ATOM 462 C C . THR A 1 60 . . 21.65 31.5 27.005 1 11.73 ? ? ? ? ? ? 60 THR A C 1 + ATOM 463 O O . THR A 1 60 . . 20.934 32.423 26.62 1 13.69 ? ? ? ? ? ? 60 THR A O 1 + ATOM 464 C CB . THR A 1 60 . . 23.916 32.451 27.519 1 10.13 ? ? ? ? ? ? 60 THR A CB 1 + ATOM 465 O OG1 . THR A 1 60 . . 25.32 32.302 27.276 1 10.55 ? ? ? ? ? ? 60 THR A OG1 1 + ATOM 466 C CG2 . THR A 1 60 . . 23.632 32.181 29.003 1 11.01 ? ? ? ? ? ? 60 THR A CG2 1 + ATOM 467 N N . THR A 1 61 . . 21.183 30.47 27.706 1 11.78 ? ? ? ? ? ? 61 THR A N 1 + ATOM 468 C CA . THR A 1 61 . . 19.797 30.413 28.175 1 11.54 ? ? ? ? ? ? 61 THR A CA 1 + ATOM 469 C C . THR A 1 61 . . 19.831 30.214 29.686 1 10.88 ? ? ? ? ? ? 61 THR A C 1 + ATOM 470 O O . THR A 1 61 . . 20.734 29.57 30.205 1 9.63 ? ? ? ? ? ? 61 THR A O 1 + ATOM 471 C CB . THR A 1 61 . . 18.965 29.229 27.539 1 12.65 ? ? ? ? ? ? 61 THR A CB 1 + ATOM 472 O OG1 . THR A 1 61 . . 19.563 27.976 27.874 1 14.13 ? ? ? ? ? ? 61 THR A OG1 1 + ATOM 473 C CG2 . THR A 1 61 . . 18.889 29.336 26.012 1 14.15 ? ? ? ? ? ? 61 THR A CG2 1 + ATOM 474 N N . GLU A 1 62 . . 18.878 30.828 30.382 1 12.14 ? ? ? ? ? ? 62 GLU A N 1 + ATOM 475 C CA . GLU A 1 62 . . 18.749 30.698 31.833 1 12.88 ? ? ? ? ? ? 62 GLU A CA 1 + ATOM 476 C C . GLU A 1 62 . . 17.283 30.444 32.1 1 12.21 ? ? ? ? ? ? 62 GLU A C 1 + ATOM 477 O O . GLU A 1 62 . . 16.45 31.27 31.745 1 13.95 ? ? ? ? ? ? 62 GLU A O 1 + ATOM 478 C CB . GLU A 1 62 . . 19.151 31.99 32.538 1 16.15 ? ? ? ? ? ? 62 GLU A CB 1 + ATOM 479 C CG . GLU A 1 62 . . 20.585 32.344 32.326 1 23.65 ? ? ? ? ? ? 62 GLU A CG 1 + ATOM 480 C CD . GLU A 1 62 . . 20.961 33.649 32.979 1 29.9 ? ? ? ? ? ? 62 GLU A CD 1 + ATOM 481 O OE1 . GLU A 1 62 . . 20.969 33.703 34.229 1 31.84 ? ? ? ? ? ? 62 GLU A OE1 1 + ATOM 482 O OE2 . GLU A 1 62 . . 21.258 34.616 32.236 1 33.89 ? ? ? ? ? ? 62 GLU A OE2 1 + ATOM 483 N N . ILE A 1 63 . . 16.943 29.292 32.657 1 10.43 ? ? ? ? ? ? 63 ILE A N 1 + ATOM 484 C CA . ILE A 1 63 . . 15.548 29.021 32.946 1 11.02 ? ? ? ? ? ? 63 ILE A CA 1 + ATOM 485 C C . ILE A 1 63 . . 15.352 28.816 34.446 1 11.6 ? ? ? ? ? ? 63 ILE A C 1 + ATOM 486 O O . ILE A 1 63 . . 16.286 28.434 35.144 1 9.2 ? ? ? ? ? ? 63 ILE A O 1 + ATOM 487 C CB . ILE A 1 63 . . 14.976 27.816 32.125 1 11.28 ? ? ? ? ? ? 63 ILE A CB 1 + ATOM 488 C CG1 . ILE A 1 63 . . 15.717 26.519 32.431 1 10.6 ? ? ? ? ? ? 63 ILE A CG1 1 + ATOM 489 C CG2 . ILE A 1 63 . . 15.02 28.129 30.638 1 11.62 ? ? ? ? ? ? 63 ILE A CG2 1 + ATOM 490 C CD1 . ILE A 1 63 . . 15.126 25.293 31.72 1 13.4 ? ? ? ? ? ? 63 ILE A CD1 1 + ATOM 491 N N . ASN A 1 64 . . 14.184 29.219 34.933 1 12.13 ? ? ? ? ? ? 64 ASN A N 1 + ATOM 492 C CA . ASN A 1 64 . . 13.824 29.083 36.343 1 14.79 ? ? ? ? ? ? 64 ASN A CA 1 + ATOM 493 C C . ASN A 1 64 . . 12.451 28.441 36.375 1 13.29 ? ? ? ? ? ? 64 ASN A C 1 + ATOM 494 O O . ASN A 1 64 . . 11.49 28.976 35.802 1 13.29 ? ? ? ? ? ? 64 ASN A O 1 + ATOM 495 C CB . ASN A 1 64 . . 13.732 30.45 37.054 1 16.87 ? ? ? ? ? ? 64 ASN A CB 1 + ATOM 496 C CG . ASN A 1 64 . . 15.079 31.089 37.279 1 20.91 ? ? ? ? ? ? 64 ASN A CG 1 + ATOM 497 O OD1 . ASN A 1 64 . . 15.775 30.764 38.238 1 22.91 ? ? ? ? ? ? 64 ASN A OD1 1 + ATOM 498 N ND2 . ASN A 1 64 . . 15.459 32.007 36.393 1 22.2 ? ? ? ? ? ? 64 ASN A ND2 1 + ATOM 499 N N . PHE A 1 65 . . 12.347 27.301 37.044 1 12.9 ? ? ? ? ? ? 65 PHE A N 1 + ATOM 500 C CA . PHE A 1 65 . . 11.058 26.641 37.132 1 12.63 ? ? ? ? ? ? 65 PHE A CA 1 + ATOM 501 C C . PHE A 1 65 . . 10.858 25.841 38.41 1 13.07 ? ? ? ? ? ? 65 PHE A C 1 + ATOM 502 O O . PHE A 1 65 . . 11.811 25.531 39.121 1 12.5 ? ? ? ? ? ? 65 PHE A O 1 + ATOM 503 C CB . PHE A 1 65 . . 10.829 25.731 35.922 1 11.31 ? ? ? ? ? ? 65 PHE A CB 1 + ATOM 504 C CG . PHE A 1 65 . . 11.794 24.586 35.825 1 12.32 ? ? ? ? ? ? 65 PHE A CG 1 + ATOM 505 C CD1 . PHE A 1 65 . . 11.549 23.386 36.494 1 10.31 ? ? ? ? ? ? 65 PHE A CD1 1 + ATOM 506 C CD2 . PHE A 1 65 . . 12.947 24.706 35.07 1 11.23 ? ? ? ? ? ? 65 PHE A CD2 1 + ATOM 507 C CE1 . PHE A 1 65 . . 12.441 22.329 36.413 1 11 ? ? ? ? ? ? 65 PHE A CE1 1 + ATOM 508 C CE2 . PHE A 1 65 . . 13.847 23.645 34.984 1 11.69 ? ? ? ? ? ? 65 PHE A CE2 1 + ATOM 509 C CZ . PHE A 1 65 . . 13.593 22.461 35.655 1 12.2 ? ? ? ? ? ? 65 PHE A CZ 1 + ATOM 510 N N . LYS A 1 66 . . 9.599 25.56 38.713 1 13.15 ? ? ? ? ? ? 66 LYS A N 1 + ATOM 511 C CA . LYS A 1 66 . . 9.251 24.735 39.849 1 13.41 ? ? ? ? ? ? 66 LYS A CA 1 + ATOM 512 C C . LYS A 1 66 . . 8.555 23.552 39.178 1 12.17 ? ? ? ? ? ? 66 LYS A C 1 + ATOM 513 O O . LYS A 1 66 . . 7.763 23.747 38.251 1 12.93 ? ? ? ? ? ? 66 LYS A O 1 + ATOM 514 C CB . LYS A 1 66 . . 8.313 25.498 40.8 1 16.68 ? ? ? ? ? ? 66 LYS A CB 1 + ATOM 515 C CG . LYS A 1 66 . . 7.722 24.639 41.907 1 24.6 ? ? ? ? ? ? 66 LYS A CG 1 + ATOM 516 C CD . LYS A 1 66 . . 7.391 25.453 43.165 1 28.53 ? ? ? ? ? ? 66 LYS A CD 1 + ATOM 517 C CE . LYS A 1 66 . . 6.664 24.585 44.213 1 32.17 ? ? ? ? ? ? 66 LYS A CE 1 + ATOM 518 N NZ . LYS A 1 66 . . 7.393 23.332 44.604 1 32.54 ? ? ? ? ? ? 66 LYS A NZ 1 + ATOM 519 N N . VAL A 1 67 . . 8.918 22.329 39.562 1 11.82 ? ? ? ? ? ? 67 VAL A N 1 + ATOM 520 C CA . VAL A 1 67 . . 8.295 21.141 38.975 1 10.93 ? ? ? ? ? ? 67 VAL A CA 1 + ATOM 521 C C . VAL A 1 67 . . 6.783 21.174 39.226 1 11.97 ? ? ? ? ? ? 67 VAL A C 1 + ATOM 522 O O . VAL A 1 67 . . 6.343 21.48 40.342 1 13.54 ? ? ? ? ? ? 67 VAL A O 1 + ATOM 523 C CB . VAL A 1 67 . . 8.908 19.827 39.541 1 10.09 ? ? ? ? ? ? 67 VAL A CB 1 + ATOM 524 C CG1 . VAL A 1 67 . . 8.271 18.617 38.883 1 10.96 ? ? ? ? ? ? 67 VAL A CG1 1 + ATOM 525 C CG2 . VAL A 1 67 . . 10.41 19.808 39.32 1 10.21 ? ? ? ? ? ? 67 VAL A CG2 1 + ATOM 526 N N . GLY A 1 68 . . 6.006 20.965 38.16 1 9.8 ? ? ? ? ? ? 68 GLY A N 1 + ATOM 527 C CA . GLY A 1 68 . . 4.557 20.962 38.265 1 9.33 ? ? ? ? ? ? 68 GLY A CA 1 + ATOM 528 C C . GLY A 1 68 . . 3.887 22.298 38.031 1 10.6 ? ? ? ? ? ? 68 GLY A C 1 + ATOM 529 O O . GLY A 1 68 . . 2.653 22.389 38.039 1 11.93 ? ? ? ? ? ? 68 GLY A O 1 + ATOM 530 N N . GLU A 1 69 . . 4.688 23.337 37.809 1 11.12 ? ? ? ? ? ? 69 GLU A N 1 + ATOM 531 C CA . GLU A 1 69 . . 4.165 24.682 37.553 1 12.64 ? ? ? ? ? ? 69 GLU A CA 1 + ATOM 532 C C . GLU A 1 69 . . 4.604 25.185 36.184 1 13.09 ? ? ? ? ? ? 69 GLU A C 1 + ATOM 533 O O . GLU A 1 69 . . 5.774 25.107 35.82 1 12.17 ? ? ? ? ? ? 69 GLU A O 1 + ATOM 534 C CB . GLU A 1 69 . . 4.578 25.642 38.668 1 12.2 ? ? ? ? ? ? 69 GLU A CB 1 + ATOM 535 C CG . GLU A 1 69 . . 3.857 25.282 39.964 1 17.44 ? ? ? ? ? ? 69 GLU A CG 1 + ATOM 536 C CD . GLU A 1 69 . . 4.116 26.211 41.138 1 21.02 ? ? ? ? ? ? 69 GLU A CD 1 + ATOM 537 O OE1 . GLU A 1 69 . . 4.496 27.384 40.945 1 21.43 ? ? ? ? ? ? 69 GLU A OE1 1 + ATOM 538 O OE2 . GLU A 1 69 . . 3.902 25.753 42.282 1 23.44 ? ? ? ? ? ? 69 GLU A OE2 1 + ATOM 539 N N . GLU A 1 70 . . 3.633 25.622 35.397 1 14.53 ? ? ? ? ? ? 70 GLU A N 1 + ATOM 540 C CA . GLU A 1 70 . . 3.912 26.102 34.059 1 15.8 ? ? ? ? ? ? 70 GLU A CA 1 + ATOM 541 C C . GLU A 1 70 . . 4.816 27.329 34.007 1 13.72 ? ? ? ? ? ? 70 GLU A C 1 + ATOM 542 O O . GLU A 1 70 . . 4.761 28.208 34.863 1 13.66 ? ? ? ? ? ? 70 GLU A O 1 + ATOM 543 C CB . GLU A 1 70 . . 2.606 26.359 33.32 1 19.99 ? ? ? ? ? ? 70 GLU A CB 1 + ATOM 544 C CG . GLU A 1 70 . . 2.814 26.634 31.851 1 28.23 ? ? ? ? ? ? 70 GLU A CG 1 + ATOM 545 C CD . GLU A 1 70 . . 1.518 26.678 31.097 1 32.73 ? ? ? ? ? ? 70 GLU A CD 1 + ATOM 546 O OE1 . GLU A 1 70 . . 0.975 25.589 30.789 1 35.76 ? ? ? ? ? ? 70 GLU A OE1 1 + ATOM 547 O OE2 . GLU A 1 70 . . 1.045 27.802 30.823 1 35.75 ? ? ? ? ? ? 70 GLU A OE2 1 + ATOM 548 N N . PHE A 1 71 . . 5.713 27.34 33.028 1 12.8 ? ? ? ? ? ? 71 PHE A N 1 + ATOM 549 C CA . PHE A 1 71 . . 6.638 28.448 32.837 1 12.36 ? ? ? ? ? ? 71 PHE A CA 1 + ATOM 550 C C . PHE A 1 71 . . 6.856 28.678 31.35 1 12.97 ? ? ? ? ? ? 71 PHE A C 1 + ATOM 551 O O . PHE A 1 71 . . 6.382 27.917 30.516 1 12.54 ? ? ? ? ? ? 71 PHE A O 1 + ATOM 552 C CB . PHE A 1 71 . . 7.975 28.243 33.589 1 10.02 ? ? ? ? ? ? 71 PHE A CB 1 + ATOM 553 C CG . PHE A 1 71 . . 8.851 27.148 33.033 1 10.48 ? ? ? ? ? ? 71 PHE A CG 1 + ATOM 554 C CD1 . PHE A 1 71 . . 8.549 25.815 33.256 1 9.95 ? ? ? ? ? ? 71 PHE A CD1 1 + ATOM 555 C CD2 . PHE A 1 71 . . 10.006 27.459 32.331 1 9.29 ? ? ? ? ? ? 71 PHE A CD2 1 + ATOM 556 C CE1 . PHE A 1 71 . . 9.38 24.811 32.793 1 9.74 ? ? ? ? ? ? 71 PHE A CE1 1 + ATOM 557 C CE2 . PHE A 1 71 . . 10.832 26.464 31.868 1 9.51 ? ? ? ? ? ? 71 PHE A CE2 1 + ATOM 558 C CZ . PHE A 1 71 . . 10.518 25.136 32.102 1 8.47 ? ? ? ? ? ? 71 PHE A CZ 1 + ATOM 559 N N . GLU A 1 72 . . 7.581 29.733 31.028 1 15.04 ? ? ? ? ? ? 72 GLU A N 1 + ATOM 560 C CA . GLU A 1 72 . . 7.826 30.063 29.644 1 17.19 ? ? ? ? ? ? 72 GLU A CA 1 + ATOM 561 C C . GLU A 1 72 . . 9.323 30.036 29.357 1 15.53 ? ? ? ? ? ? 72 GLU A C 1 + ATOM 562 O O . GLU A 1 72 . . 10.13 30.511 30.158 1 16.16 ? ? ? ? ? ? 72 GLU A O 1 + ATOM 563 C CB . GLU A 1 72 . . 7.248 31.448 29.379 1 22.03 ? ? ? ? ? ? 72 GLU A CB 1 + ATOM 564 C CG . GLU A 1 72 . . 6.7 31.658 28.002 1 30.8 ? ? ? ? ? ? 72 GLU A CG 1 + ATOM 565 C CD . GLU A 1 72 . . 6.157 33.06 27.827 1 34.75 ? ? ? ? ? ? 72 GLU A CD 1 + ATOM 566 O OE1 . GLU A 1 72 . . 5.014 33.309 28.276 1 35.88 ? ? ? ? ? ? 72 GLU A OE1 1 + ATOM 567 O OE2 . GLU A 1 72 . . 6.885 33.912 27.255 1 38.91 ? ? ? ? ? ? 72 GLU A OE2 1 + ATOM 568 N N . GLU A 1 73 . . 9.691 29.378 28.263 1 13.46 ? ? ? ? ? ? 73 GLU A N 1 + ATOM 569 C CA . GLU A 1 73 . . 11.088 29.302 27.836 1 13.89 ? ? ? ? ? ? 73 GLU A CA 1 + ATOM 570 C C . GLU A 1 73 . . 11.083 29.318 26.301 1 13.7 ? ? ? ? ? ? 73 GLU A C 1 + ATOM 571 O O . GLU A 1 73 . . 10.159 29.859 25.69 1 13.63 ? ? ? ? ? ? 73 GLU A O 1 + ATOM 572 C CB . GLU A 1 73 . . 11.78 28.032 28.379 1 12.63 ? ? ? ? ? ? 73 GLU A CB 1 + ATOM 573 C CG . GLU A 1 73 . . 11.145 26.706 27.986 1 10.55 ? ? ? ? ? ? 73 GLU A CG 1 + ATOM 574 C CD . GLU A 1 73 . . 11.997 25.499 28.366 1 8.94 ? ? ? ? ? ? 73 GLU A CD 1 + ATOM 575 O OE1 . GLU A 1 73 . . 13.191 25.65 28.642 1 12.29 ? ? ? ? ? ? 73 GLU A OE1 1 + ATOM 576 O OE2 . GLU A 1 73 . . 11.485 24.374 28.363 1 10.37 ? ? ? ? ? ? 73 GLU A OE2 1 + ATOM 577 N N . GLN A 1 74 . . 12.115 28.751 25.685 1 13.09 ? ? ? ? ? ? 74 GLN A N 1 + ATOM 578 C CA . GLN A 1 74 . . 12.187 28.691 24.239 1 13.16 ? ? ? ? ? ? 74 GLN A CA 1 + ATOM 579 C C . GLN A 1 74 . . 12.618 27.315 23.806 1 12.86 ? ? ? ? ? ? 74 GLN A C 1 + ATOM 580 O O . GLN A 1 74 . . 13.29 26.596 24.552 1 13.17 ? ? ? ? ? ? 74 GLN A O 1 + ATOM 581 C CB . GLN A 1 74 . . 13.218 29.685 23.706 1 15.91 ? ? ? ? ? ? 74 GLN A CB 1 + ATOM 582 C CG . GLN A 1 74 . . 12.803 31.133 23.779 1 19.68 ? ? ? ? ? ? 74 GLN A CG 1 + ATOM 583 C CD . GLN A 1 74 . . 13.827 32.066 23.159 1 21 ? ? ? ? ? ? 74 GLN A CD 1 + ATOM 584 O OE1 . GLN A 1 74 . . 15.01 31.73 23.024 1 22.37 ? ? ? ? ? ? 74 GLN A OE1 1 + ATOM 585 N NE2 . GLN A 1 74 . . 13.373 33.247 22.774 1 24.07 ? ? ? ? ? ? 74 GLN A NE2 1 + ATOM 586 N N . THR A 1 75 . . 12.229 26.935 22.6 1 10.98 ? ? ? ? ? ? 75 THR A N 1 + ATOM 587 C CA . THR A 1 75 . . 12.664 25.656 22.056 1 11.83 ? ? ? ? ? ? 75 THR A CA 1 + ATOM 588 C C . THR A 1 75 . . 14.162 25.828 21.729 1 11.24 ? ? ? ? ? ? 75 THR A C 1 + ATOM 589 O O . THR A 1 75 . . 14.681 26.951 21.764 1 9.95 ? ? ? ? ? ? 75 THR A O 1 + ATOM 590 C CB . THR A 1 75 . . 11.895 25.325 20.757 1 11.93 ? ? ? ? ? ? 75 THR A CB 1 + ATOM 591 O OG1 . THR A 1 75 . . 12.123 26.366 19.795 1 13.31 ? ? ? ? ? ? 75 THR A OG1 1 + ATOM 592 C CG2 . THR A 1 75 . . 10.396 25.202 21.042 1 13.29 ? ? ? ? ? ? 75 THR A CG2 1 + ATOM 593 N N . VAL A 1 76 . . 14.841 24.731 21.377 1 13.77 ? ? ? ? ? ? 76 VAL A N 1 + ATOM 594 C CA . VAL A 1 76 . . 16.278 24.762 21.049 1 14.39 ? ? ? ? ? ? 76 VAL A CA 1 + ATOM 595 C C . VAL A 1 76 . . 16.612 25.734 19.914 1 12.97 ? ? ? ? ? ? 76 VAL A C 1 + ATOM 596 O O . VAL A 1 76 . . 17.639 26.407 19.956 1 13.75 ? ? ? ? ? ? 76 VAL A O 1 + ATOM 597 C CB . VAL A 1 76 . . 16.827 23.351 20.68 1 15.44 ? ? ? ? ? ? 76 VAL A CB 1 + ATOM 598 C CG1 . VAL A 1 76 . . 18.332 23.314 20.844 1 17.74 ? ? ? ? ? ? 76 VAL A CG1 1 + ATOM 599 C CG2 . VAL A 1 76 . . 16.218 22.293 21.548 1 19.99 ? ? ? ? ? ? 76 VAL A CG2 1 + ATOM 600 N N . ASP A 1 77 . . 15.73 25.824 18.921 1 13.67 ? ? ? ? ? ? 77 ASP A N 1 + ATOM 601 C CA . ASP A 1 77 . . 15.933 26.727 17.789 1 14.47 ? ? ? ? ? ? 77 ASP A CA 1 + ATOM 602 C C . ASP A 1 77 . . 15.486 28.172 18.061 1 15.23 ? ? ? ? ? ? 77 ASP A C 1 + ATOM 603 O O . ASP A 1 77 . . 15.461 29.002 17.153 1 14.9 ? ? ? ? ? ? 77 ASP A O 1 + ATOM 604 C CB . ASP A 1 77 . . 15.301 26.158 16.503 1 15.63 ? ? ? ? ? ? 77 ASP A CB 1 + ATOM 605 C CG . ASP A 1 77 . . 13.79 26.007 16.585 1 15.92 ? ? ? ? ? ? 77 ASP A CG 1 + ATOM 606 O OD1 . ASP A 1 77 . . 13.26 25.47 17.586 1 14.64 ? ? ? ? ? ? 77 ASP A OD1 1 + ATOM 607 O OD2 . ASP A 1 77 . . 13.123 26.409 15.613 1 17.79 ? ? ? ? ? ? 77 ASP A OD2 1 + ATOM 608 N N . GLY A 1 78 . . 15.095 28.445 19.312 1 15.17 ? ? ? ? ? ? 78 GLY A N 1 + ATOM 609 C CA . GLY A 1 78 . . 14.709 29.79 19.726 1 15.9 ? ? ? ? ? ? 78 GLY A CA 1 + ATOM 610 C C . GLY A 1 78 . . 13.268 30.281 19.701 1 16.89 ? ? ? ? ? ? 78 GLY A C 1 + ATOM 611 O O . GLY A 1 78 . . 13.038 31.489 19.79 1 19.37 ? ? ? ? ? ? 78 GLY A O 1 + ATOM 612 N N . ARG A 1 79 . . 12.292 29.389 19.62 1 16.76 ? ? ? ? ? ? 79 ARG A N 1 + ATOM 613 C CA . ARG A 1 79 . . 10.896 29.822 19.587 1 18.08 ? ? ? ? ? ? 79 ARG A CA 1 + ATOM 614 C C . ARG A 1 79 . . 10.229 29.768 20.961 1 16.55 ? ? ? ? ? ? 79 ARG A C 1 + ATOM 615 O O . ARG A 1 79 . . 10.379 28.787 21.68 1 16.57 ? ? ? ? ? ? 79 ARG A O 1 + ATOM 616 C CB . ARG A 1 79 . . 10.112 28.961 18.604 1 20.74 ? ? ? ? ? ? 79 ARG A CB 1 + ATOM 617 C CG . ARG A 1 79 . . 10.667 28.997 17.194 1 25.89 ? ? ? ? ? ? 79 ARG A CG 1 + ATOM 618 C CD . ARG A 1 79 . . 9.986 27.976 16.31 1 29.77 ? ? ? ? ? ? 79 ARG A CD 1 + ATOM 619 N NE . ARG A 1 79 . . 10.144 26.626 16.842 1 34.52 ? ? ? ? ? ? 79 ARG A NE 1 + ATOM 620 C CZ . ARG A 1 79 . . 10.128 25.516 16.109 1 35.9 ? ? ? ? ? ? 79 ARG A CZ 1 + ATOM 621 N NH1 . ARG A 1 79 . . 9.971 25.58 14.789 1 37.7 ? ? ? ? ? ? 79 ARG A NH1 1 + ATOM 622 N NH2 . ARG A 1 79 . . 10.266 24.337 16.702 1 35.58 ? ? ? ? ? ? 79 ARG A NH2 1 + ATOM 623 N N . PRO A 1 80 . . 9.501 30.83 21.352 1 15.98 ? ? ? ? ? ? 80 PRO A N 1 + ATOM 624 C CA . PRO A 1 80 . . 8.819 30.867 22.651 1 15.47 ? ? ? ? ? ? 80 PRO A CA 1 + ATOM 625 C C . PRO A 1 80 . . 7.825 29.725 22.833 1 14.23 ? ? ? ? ? ? 80 PRO A C 1 + ATOM 626 O O . PRO A 1 80 . . 7.058 29.393 21.926 1 14.56 ? ? ? ? ? ? 80 PRO A O 1 + ATOM 627 C CB . PRO A 1 80 . . 8.1 32.22 22.628 1 15.48 ? ? ? ? ? ? 80 PRO A CB 1 + ATOM 628 C CG . PRO A 1 80 . . 9.01 33.057 21.846 1 18.18 ? ? ? ? ? ? 80 PRO A CG 1 + ATOM 629 C CD . PRO A 1 80 . . 9.418 32.145 20.696 1 17.08 ? ? ? ? ? ? 80 PRO A CD 1 + ATOM 630 N N . CYS A 1 81 . . 7.817 29.148 24.028 1 13.52 ? ? ? ? ? ? 81 CYS A N 1 + ATOM 631 C CA . CYS A 1 81 . . 6.914 28.055 24.331 1 12.41 ? ? ? ? ? ? 81 CYS A CA 1 + ATOM 632 C C . CYS A 1 81 . . 6.548 28.054 25.811 1 12.52 ? ? ? ? ? ? 81 CYS A C 1 + ATOM 633 O O . CYS A 1 81 . . 7.202 28.718 26.624 1 11.74 ? ? ? ? ? ? 81 CYS A O 1 + ATOM 634 C CB . CYS A 1 81 . . 7.563 26.705 23.95 1 11.59 ? ? ? ? ? ? 81 CYS A CB 1 + ATOM 635 S SG . CYS A 1 81 . . 9.063 26.255 24.894 1 12.86 ? ? ? ? ? ? 81 CYS A SG 1 + ATOM 636 N N . LYS A 1 82 . . 5.448 27.379 26.121 1 13.86 ? ? ? ? ? ? 82 LYS A N 1 + ATOM 637 C CA . LYS A 1 82 . . 4.988 27.197 27.492 1 14.38 ? ? ? ? ? ? 82 LYS A CA 1 + ATOM 638 C C . LYS A 1 82 . . 5.436 25.779 27.839 1 13.51 ? ? ? ? ? ? 82 LYS A C 1 + ATOM 639 O O . LYS A 1 82 . . 5.227 24.842 27.063 1 12.69 ? ? ? ? ? ? 82 LYS A O 1 + ATOM 640 C CB . LYS A 1 82 . . 3.473 27.299 27.589 1 18.36 ? ? ? ? ? ? 82 LYS A CB 1 + ATOM 641 C CG . LYS A 1 82 . . 2.94 28.716 27.584 1 26.02 ? ? ? ? ? ? 82 LYS A CG 1 + ATOM 642 C CD . LYS A 1 82 . . 3.353 29.506 28.826 1 31.13 ? ? ? ? ? ? 82 LYS A CD 1 + ATOM 643 C CE . LYS A 1 82 . . 2.686 30.894 28.832 1 35.39 ? ? ? ? ? ? 82 LYS A CE 1 + ATOM 644 N NZ . LYS A 1 82 . . 2.868 31.652 30.12 1 37.63 ? ? ? ? ? ? 82 LYS A NZ 1 + ATOM 645 N N . SER A 1 83 . . 6.11 25.638 28.974 1 11.15 ? ? ? ? ? ? 83 SER A N 1 + ATOM 646 C CA . SER A 1 83 . . 6.624 24.352 29.397 1 10.1 ? ? ? ? ? ? 83 SER A CA 1 + ATOM 647 C C . SER A 1 83 . . 6.083 23.931 30.752 1 11.16 ? ? ? ? ? ? 83 SER A C 1 + ATOM 648 O O . SER A 1 83 . . 5.721 24.769 31.575 1 10.21 ? ? ? ? ? ? 83 SER A O 1 + ATOM 649 C CB . SER A 1 83 . . 8.149 24.418 29.446 1 10.3 ? ? ? ? ? ? 83 SER A CB 1 + ATOM 650 O OG . SER A 1 83 . . 8.686 24.518 28.132 1 11.5 ? ? ? ? ? ? 83 SER A OG 1 + ATOM 651 N N . LEU A 1 84 . . 6.028 22.62 30.954 1 11.17 ? ? ? ? ? ? 84 LEU A N 1 + ATOM 652 C CA . LEU A 1 84 . . 5.557 22.016 32.192 1 11.84 ? ? ? ? ? ? 84 LEU A CA 1 + ATOM 653 C C . LEU A 1 84 . . 6.427 20.793 32.47 1 10.42 ? ? ? ? ? ? 84 LEU A C 1 + ATOM 654 O O . LEU A 1 84 . . 6.444 19.846 31.684 1 11.2 ? ? ? ? ? ? 84 LEU A O 1 + ATOM 655 C CB . LEU A 1 84 . . 4.091 21.576 32.067 1 13.44 ? ? ? ? ? ? 84 LEU A CB 1 + ATOM 656 C CG . LEU A 1 84 . . 3.552 20.784 33.27 1 15.74 ? ? ? ? ? ? 84 LEU A CG 1 + ATOM 657 C CD1 . LEU A 1 84 . . 3.515 21.683 34.484 1 16.96 ? ? ? ? ? ? 84 LEU A CD1 1 + ATOM 658 C CD2 . LEU A 1 84 . . 2.178 20.231 32.982 1 18.76 ? ? ? ? ? ? 84 LEU A CD2 1 + ATOM 659 N N . VAL A 1 85 . . 7.146 20.828 33.589 1 9.6 ? ? ? ? ? ? 85 VAL A N 1 + ATOM 660 C CA . VAL A 1 85 . . 8.028 19.738 34.006 1 9.5 ? ? ? ? ? ? 85 VAL A CA 1 + ATOM 661 C C . VAL A 1 85 . . 7.344 18.878 35.082 1 9.74 ? ? ? ? ? ? 85 VAL A C 1 + ATOM 662 O O . VAL A 1 85 . . 6.68 19.404 35.985 1 9.28 ? ? ? ? ? ? 85 VAL A O 1 + ATOM 663 C CB . VAL A 1 85 . . 9.384 20.291 34.598 1 8.89 ? ? ? ? ? ? 85 VAL A CB 1 + ATOM 664 C CG1 . VAL A 1 85 . . 10.327 19.14 34.97 1 8.2 ? ? ? ? ? ? 85 VAL A CG1 1 + ATOM 665 C CG2 . VAL A 1 85 . . 10.062 21.227 33.612 1 8.48 ? ? ? ? ? ? 85 VAL A CG2 1 + ATOM 666 N N . LYS A 1 86 . . 7.504 17.563 34.971 1 9.96 ? ? ? ? ? ? 86 LYS A N 1 + ATOM 667 C CA . LYS A 1 86 . . 6.946 16.621 35.945 1 11.92 ? ? ? ? ? ? 86 LYS A CA 1 + ATOM 668 C C . LYS A 1 86 . . 8.003 15.558 36.247 1 11.88 ? ? ? ? ? ? 86 LYS A C 1 + ATOM 669 O O . LYS A 1 86 . . 8.917 15.34 35.453 1 11 ? ? ? ? ? ? 86 LYS A O 1 + ATOM 670 C CB . LYS A 1 86 . . 5.7 15.911 35.385 1 12.4 ? ? ? ? ? ? 86 LYS A CB 1 + ATOM 671 C CG . LYS A 1 86 . . 4.538 16.819 35.058 1 16.01 ? ? ? ? ? ? 86 LYS A CG 1 + ATOM 672 C CD . LYS A 1 86 . . 3.333 16.017 34.559 1 21.36 ? ? ? ? ? ? 86 LYS A CD 1 + ATOM 673 C CE . LYS A 1 86 . . 2.14 16.939 34.345 1 23.23 ? ? ? ? ? ? 86 LYS A CE 1 + ATOM 674 N NZ . LYS A 1 86 . . 0.919 16.212 33.929 1 28.41 ? ? ? ? ? ? 86 LYS A NZ 1 + ATOM 675 N N . TRP A 1 87 . . 7.868 14.889 37.386 1 10.75 ? ? ? ? ? ? 87 TRP A N 1 + ATOM 676 C CA . TRP A 1 87 . . 8.775 13.811 37.738 1 9.53 ? ? ? ? ? ? 87 TRP A CA 1 + ATOM 677 C C . TRP A 1 87 . . 8.238 12.559 37.052 1 9.89 ? ? ? ? ? ? 87 TRP A C 1 + ATOM 678 O O . TRP A 1 87 . . 7.144 12.107 37.37 1 11.8 ? ? ? ? ? ? 87 TRP A O 1 + ATOM 679 C CB . TRP A 1 87 . . 8.791 13.569 39.268 1 8.76 ? ? ? ? ? ? 87 TRP A CB 1 + ATOM 680 C CG . TRP A 1 87 . . 9.494 14.641 40.062 1 8.86 ? ? ? ? ? ? 87 TRP A CG 1 + ATOM 681 C CD1 . TRP A 1 87 . . 8.923 15.525 40.939 1 8.8 ? ? ? ? ? ? 87 TRP A CD1 1 + ATOM 682 C CD2 . TRP A 1 87 . . 10.889 14.99 39.992 1 9.42 ? ? ? ? ? ? 87 TRP A CD2 1 + ATOM 683 N NE1 . TRP A 1 87 . . 9.872 16.41 41.4 1 8.01 ? ? ? ? ? ? 87 TRP A NE1 1 + ATOM 684 C CE2 . TRP A 1 87 . . 11.086 16.103 40.835 1 10.85 ? ? ? ? ? ? 87 TRP A CE2 1 + ATOM 685 C CE3 . TRP A 1 87 . . 11.985 14.475 39.283 1 9.6 ? ? ? ? ? ? 87 TRP A CE3 1 + ATOM 686 C CZ2 . TRP A 1 87 . . 12.34 16.716 40.994 1 11.45 ? ? ? ? ? ? 87 TRP A CZ2 1 + ATOM 687 C CZ3 . TRP A 1 87 . . 13.23 15.084 39.438 1 10.72 ? ? ? ? ? ? 87 TRP A CZ3 1 + ATOM 688 C CH2 . TRP A 1 87 . . 13.395 16.192 40.289 1 11.78 ? ? ? ? ? ? 87 TRP A CH2 1 + ATOM 689 N N . GLU A 1 88 . . 8.954 12.04 36.064 1 9.93 ? ? ? ? ? ? 88 GLU A N 1 + ATOM 690 C CA . GLU A 1 88 . . 8.526 10.807 35.416 1 11.3 ? ? ? ? ? ? 88 GLU A CA 1 + ATOM 691 C C . GLU A 1 88 . . 8.826 9.726 36.448 1 11.75 ? ? ? ? ? ? 88 GLU A C 1 + ATOM 692 O O . GLU A 1 88 . . 8.068 8.784 36.623 1 12.78 ? ? ? ? ? ? 88 GLU A O 1 + ATOM 693 C CB . GLU A 1 88 . . 9.337 10.541 34.156 1 13.5 ? ? ? ? ? ? 88 GLU A CB 1 + ATOM 694 C CG . GLU A 1 88 . . 8.917 9.261 33.454 1 18.67 ? ? ? ? ? ? 88 GLU A CG 1 + ATOM 695 C CD . GLU A 1 88 . . 9.756 8.958 32.226 1 23.49 ? ? ? ? ? ? 88 GLU A CD 1 + ATOM 696 O OE1 . GLU A 1 88 . . 9.581 9.65 31.205 1 26.53 ? ? ? ? ? ? 88 GLU A OE1 1 + ATOM 697 O OE2 . GLU A 1 88 . . 10.587 8.025 32.276 1 26.54 ? ? ? ? ? ? 88 GLU A OE2 1 + ATOM 698 N N . SER A 1 89 . . 9.972 9.87 37.103 1 11.49 ? ? ? ? ? ? 89 SER A N 1 + ATOM 699 C CA . SER A 1 89 . . 10.402 8.954 38.158 1 11.1 ? ? ? ? ? ? 89 SER A CA 1 + ATOM 700 C C . SER A 1 89 . . 11.206 9.776 39.163 1 11.14 ? ? ? ? ? ? 89 SER A C 1 + ATOM 701 O O . SER A 1 89 . . 11.397 10.983 38.979 1 9.92 ? ? ? ? ? ? 89 SER A O 1 + ATOM 702 C CB . SER A 1 89 . . 11.221 7.778 37.604 1 12.43 ? ? ? ? ? ? 89 SER A CB 1 + ATOM 703 O OG . SER A 1 89 . . 12.396 8.215 36.947 1 14.39 ? ? ? ? ? ? 89 SER A OG 1 + ATOM 704 N N . GLU A 1 90 . . 11.674 9.13 40.227 1 10.17 ? ? ? ? ? ? 90 GLU A N 1 + ATOM 705 C CA . GLU A 1 90 . . 12.433 9.826 41.254 1 10.83 ? ? ? ? ? ? 90 GLU A CA 1 + ATOM 706 C C . GLU A 1 90 . . 13.657 10.629 40.772 1 9.86 ? ? ? ? ? ? 90 GLU A C 1 + ATOM 707 O O . GLU A 1 90 . . 13.932 11.715 41.289 1 10.3 ? ? ? ? ? ? 90 GLU A O 1 + ATOM 708 C CB . GLU A 1 90 . . 12.858 8.846 42.348 1 11.92 ? ? ? ? ? ? 90 GLU A CB 1 + ATOM 709 C CG . GLU A 1 90 . . 13.536 9.572 43.487 1 16.53 ? ? ? ? ? ? 90 GLU A CG 1 + ATOM 710 C CD . GLU A 1 90 . . 13.912 8.671 44.644 1 19.8 ? ? ? ? ? ? 90 GLU A CD 1 + ATOM 711 O OE1 . GLU A 1 90 . . 14.122 7.464 44.426 1 21.18 ? ? ? ? ? ? 90 GLU A OE1 1 + ATOM 712 O OE2 . GLU A 1 90 . . 14.012 9.187 45.774 1 22.91 ? ? ? ? ? ? 90 GLU A OE2 1 + ATOM 713 N N . ASN A 1 91 . . 14.376 10.102 39.783 1 8.79 ? ? ? ? ? ? 91 ASN A N 1 + ATOM 714 C CA . ASN A 1 91 . . 15.578 10.767 39.274 1 10.5 ? ? ? ? ? ? 91 ASN A CA 1 + ATOM 715 C C . ASN A 1 91 . . 15.455 11.289 37.855 1 9.69 ? ? ? ? ? ? 91 ASN A C 1 + ATOM 716 O O . ASN A 1 91 . . 16.467 11.627 37.246 1 7.1 ? ? ? ? ? ? 91 ASN A O 1 + ATOM 717 C CB . ASN A 1 91 . . 16.76 9.798 39.305 1 14.33 ? ? ? ? ? ? 91 ASN A CB 1 + ATOM 718 C CG . ASN A 1 91 . . 17.064 9.307 40.693 1 17.71 ? ? ? ? ? ? 91 ASN A CG 1 + ATOM 719 O OD1 . ASN A 1 91 . . 17.445 10.087 41.56 1 20.87 ? ? ? ? ? ? 91 ASN A OD1 1 + ATOM 720 N ND2 . ASN A 1 91 . . 16.855 8.016 40.928 1 19.39 ? ? ? ? ? ? 91 ASN A ND2 1 + ATOM 721 N N . LYS A 1 92 . . 14.23 11.387 37.352 1 8.6 ? ? ? ? ? ? 92 LYS A N 1 + ATOM 722 C CA . LYS A 1 92 . . 14.016 11.835 35.981 1 8.88 ? ? ? ? ? ? 92 LYS A CA 1 + ATOM 723 C C . LYS A 1 92 . . 12.861 12.812 35.807 1 8.61 ? ? ? ? ? ? 92 LYS A C 1 + ATOM 724 O O . LYS A 1 92 . . 11.721 12.511 36.168 1 8.95 ? ? ? ? ? ? 92 LYS A O 1 + ATOM 725 C CB . LYS A 1 92 . . 13.781 10.626 35.078 1 9.1 ? ? ? ? ? ? 92 LYS A CB 1 + ATOM 726 C CG . LYS A 1 92 . . 13.566 10.996 33.618 1 11.95 ? ? ? ? ? ? 92 LYS A CG 1 + ATOM 727 C CD . LYS A 1 92 . . 13.467 9.762 32.759 1 14.04 ? ? ? ? ? ? 92 LYS A CD 1 + ATOM 728 C CE . LYS A 1 92 . . 13.333 10.124 31.299 1 16.33 ? ? ? ? ? ? 92 LYS A CE 1 + ATOM 729 N NZ . LYS A 1 92 . . 13.129 8.884 30.506 1 17.37 ? ? ? ? ? ? 92 LYS A NZ 1 + ATOM 730 N N . MET A 1 93 . . 13.172 13.988 35.268 1 7.58 ? ? ? ? ? ? 93 MET A N 1 + ATOM 731 C CA . MET A 1 93 . . 12.159 14.985 34.995 1 8.21 ? ? ? ? ? ? 93 MET A CA 1 + ATOM 732 C C . MET A 1 93 . . 11.915 15.038 33.496 1 9.18 ? ? ? ? ? ? 93 MET A C 1 + ATOM 733 O O . MET A 1 93 . . 12.833 14.838 32.69 1 7.74 ? ? ? ? ? ? 93 MET A O 1 + ATOM 734 C CB . MET A 1 93 . . 12.565 16.359 35.523 1 9.68 ? ? ? ? ? ? 93 MET A CB 1 + ATOM 735 C CG . MET A 1 93 . . 13.826 16.925 34.937 1 13.16 ? ? ? ? ? ? 93 MET A CG 1 + ATOM 736 S SD . MET A 1 93 . . 14.238 18.543 35.628 1 17.49 ? ? ? ? ? ? 93 MET A SD 1 + ATOM 737 C CE . MET A 1 93 . . 15.009 18.106 37.076 1 18.53 ? ? ? ? ? ? 93 MET A CE 1 + ATOM 738 N N . VAL A 1 94 . . 10.658 15.239 33.128 1 9.48 ? ? ? ? ? ? 94 VAL A N 1 + ATOM 739 C CA . VAL A 1 94 . . 10.266 15.334 31.726 1 9.55 ? ? ? ? ? ? 94 VAL A CA 1 + ATOM 740 C C . VAL A 1 94 . . 9.516 16.639 31.528 1 10.1 ? ? ? ? ? ? 94 VAL A C 1 + ATOM 741 O O . VAL A 1 94 . . 8.683 17.024 32.364 1 9.47 ? ? ? ? ? ? 94 VAL A O 1 + ATOM 742 C CB . VAL A 1 94 . . 9.371 14.164 31.315 1 11.05 ? ? ? ? ? ? 94 VAL A CB 1 + ATOM 743 C CG1 . VAL A 1 94 . . 8.878 14.354 29.878 1 12.88 ? ? ? ? ? ? 94 VAL A CG1 1 + ATOM 744 C CG2 . VAL A 1 94 . . 10.147 12.866 31.42 1 14 ? ? ? ? ? ? 94 VAL A CG2 1 + ATOM 745 N N . CYS A 1 95 . . 9.802 17.312 30.413 1 9.49 ? ? ? ? ? ? 95 CYS A N 1 + ATOM 746 C CA . CYS A 1 95 . . 9.169 18.582 30.094 1 8.82 ? ? ? ? ? ? 95 CYS A CA 1 + ATOM 747 C C . CYS A 1 95 . . 8.431 18.559 28.758 1 11.7 ? ? ? ? ? ? 95 CYS A C 1 + ATOM 748 O O . CYS A 1 95 . . 9.014 18.215 27.723 1 12.29 ? ? ? ? ? ? 95 CYS A O 1 + ATOM 749 C CB . CYS A 1 95 . . 10.229 19.679 30.059 1 8.79 ? ? ? ? ? ? 95 CYS A CB 1 + ATOM 750 S SG . CYS A 1 95 . . 9.62 21.322 29.69 1 10.97 ? ? ? ? ? ? 95 CYS A SG 1 + ATOM 751 N N . GLU A 1 96 . . 7.149 18.902 28.791 1 10.87 ? ? ? ? ? ? 96 GLU A N 1 + ATOM 752 C CA . GLU A 1 96 . . 6.342 18.962 27.587 1 14.78 ? ? ? ? ? ? 96 GLU A CA 1 + ATOM 753 C C . GLU A 1 96 . . 6.267 20.439 27.182 1 13.83 ? ? ? ? ? ? 96 GLU A C 1 + ATOM 754 O O . GLU A 1 96 . . 6.044 21.311 28.03 1 12.79 ? ? ? ? ? ? 96 GLU A O 1 + ATOM 755 C CB . GLU A 1 96 . . 4.957 18.397 27.885 1 20.21 ? ? ? ? ? ? 96 GLU A CB 1 + ATOM 756 C CG . GLU A 1 96 . . 3.981 18.432 26.726 1 32.46 ? ? ? ? ? ? 96 GLU A CG 1 + ATOM 757 C CD . GLU A 1 96 . . 2.646 17.765 27.065 1 38.97 ? ? ? ? ? ? 96 GLU A CD 1 + ATOM 758 O OE1 . GLU A 1 96 . . 2.053 18.108 28.128 1 42.61 ? ? ? ? ? ? 96 GLU A OE1 1 + ATOM 759 O OE2 . GLU A 1 96 . . 2.201 16.892 26.271 1 42.17 ? ? ? ? ? ? 96 GLU A OE2 1 + ATOM 760 N N . GLN A 1 97 . . 6.513 20.725 25.903 1 13.39 ? ? ? ? ? ? 97 GLN A N 1 + ATOM 761 C CA . GLN A 1 97 . . 6.489 22.1 25.402 1 13.55 ? ? ? ? ? ? 97 GLN A CA 1 + ATOM 762 C C . GLN A 1 97 . . 5.357 22.334 24.4 1 15.88 ? ? ? ? ? ? 97 GLN A C 1 + ATOM 763 O O . GLN A 1 97 . . 5.013 21.455 23.591 1 16.25 ? ? ? ? ? ? 97 GLN A O 1 + ATOM 764 C CB . GLN A 1 97 . . 7.823 22.465 24.747 1 12.2 ? ? ? ? ? ? 97 GLN A CB 1 + ATOM 765 C CG . GLN A 1 97 . . 9.033 22.324 25.65 1 12.55 ? ? ? ? ? ? 97 GLN A CG 1 + ATOM 766 C CD . GLN A 1 97 . . 10.321 22.613 24.927 1 14.2 ? ? ? ? ? ? 97 GLN A CD 1 + ATOM 767 O OE1 . GLN A 1 97 . . 10.478 22.288 23.749 1 12.94 ? ? ? ? ? ? 97 GLN A OE1 1 + ATOM 768 N NE2 . GLN A 1 97 . . 11.26 23.235 25.627 1 14.75 ? ? ? ? ? ? 97 GLN A NE2 1 + ATOM 769 N N . LYS A 1 98 . . 4.801 23.541 24.45 1 17.3 ? ? ? ? ? ? 98 LYS A N 1 + ATOM 770 C CA . LYS A 1 98 . . 3.696 23.952 23.582 1 19.78 ? ? ? ? ? ? 98 LYS A CA 1 + ATOM 771 C C . LYS A 1 98 . . 3.99 25.34 23.019 1 18.56 ? ? ? ? ? ? 98 LYS A C 1 + ATOM 772 O O . LYS A 1 98 . . 4.162 26.293 23.771 1 17.7 ? ? ? ? ? ? 98 LYS A O 1 + ATOM 773 C CB . LYS A 1 98 . . 2.389 23.953 24.389 1 23.3 ? ? ? ? ? ? 98 LYS A CB 1 + ATOM 774 C CG . LYS A 1 98 . . 1.294 24.857 23.867 1 30.94 ? ? ? ? ? ? 98 LYS A CG 1 + ATOM 775 C CD . LYS A 1 98 . . 0.21 25.047 24.934 1 37.1 ? ? ? ? ? ? 98 LYS A CD 1 + ATOM 776 C CE . LYS A 1 98 . . -0.849 26.072 24.52 1 39.73 ? ? ? ? ? ? 98 LYS A CE 1 + ATOM 777 N NZ . LYS A 1 98 . . -0.326 27.476 24.541 1 42.46 ? ? ? ? ? ? 98 LYS A NZ 1 + ATOM 778 N N . LEU A 1 99 . . 4.073 25.445 21.696 1 19.35 ? ? ? ? ? ? 99 LEU A N 1 + ATOM 779 C CA . LEU A 1 99 . . 4.357 26.721 21.041 1 21.32 ? ? ? ? ? ? 99 LEU A CA 1 + ATOM 780 C C . LEU A 1 99 . . 3.307 27.77 21.351 1 22.86 ? ? ? ? ? ? 99 LEU A C 1 + ATOM 781 O O . LEU A 1 99 . . 2.108 27.496 21.261 1 23.41 ? ? ? ? ? ? 99 LEU A O 1 + ATOM 782 C CB . LEU A 1 99 . . 4.466 26.542 19.526 1 22.09 ? ? ? ? ? ? 99 LEU A CB 1 + ATOM 783 C CG . LEU A 1 99 . . 5.692 25.792 18.997 1 22.72 ? ? ? ? ? ? 99 LEU A CG 1 + ATOM 784 C CD1 . LEU A 1 99 . . 5.585 25.639 17.49 1 23.04 ? ? ? ? ? ? 99 LEU A CD1 1 + ATOM 785 C CD2 . LEU A 1 99 . . 6.951 26.548 19.372 1 23.61 ? ? ? ? ? ? 99 LEU A CD2 1 + ATOM 786 N N . LEU A 1 100 . . 3.767 28.962 21.722 1 24.11 ? ? ? ? ? ? 100 LEU A N 1 + ATOM 787 C CA . LEU A 1 100 . . 2.879 30.07 22.051 1 27.59 ? ? ? ? ? ? 100 LEU A CA 1 + ATOM 788 C C . LEU A 1 100 . . 2.13 30.545 20.815 1 30.94 ? ? ? ? ? ? 100 LEU A C 1 + ATOM 789 O O . LEU A 1 100 . . 0.951 30.908 20.877 1 31.34 ? ? ? ? ? ? 100 LEU A O 1 + ATOM 790 C CB . LEU A 1 100 . . 3.68 31.227 22.64 1 25.5 ? ? ? ? ? ? 100 LEU A CB 1 + ATOM 791 C CG . LEU A 1 100 . . 4.254 30.947 24.02 1 24.8 ? ? ? ? ? ? 100 LEU A CG 1 + ATOM 792 C CD1 . LEU A 1 100 . . 4.96 32.171 24.542 1 26.59 ? ? ? ? ? ? 100 LEU A CD1 1 + ATOM 793 C CD2 . LEU A 1 100 . . 3.141 30.554 24.935 1 24.8 ? ? ? ? ? ? 100 LEU A CD2 1 + ATOM 794 N N . LYS A 1 101 . . 2.835 30.531 19.689 1 34.6 ? ? ? ? ? ? 101 LYS A N 1 + ATOM 795 C CA . LYS A 1 101 . . 2.282 30.961 18.413 1 37.81 ? ? ? ? ? ? 101 LYS A CA 1 + ATOM 796 C C . LYS A 1 101 . . 2.847 30.088 17.292 1 37.39 ? ? ? ? ? ? 101 LYS A C 1 + ATOM 797 O O . LYS A 1 101 . . 4.019 29.687 17.319 1 37.22 ? ? ? ? ? ? 101 LYS A O 1 + ATOM 798 C CB . LYS A 1 101 . . 2.653 32.429 18.147 1 40.57 ? ? ? ? ? ? 101 LYS A CB 1 + ATOM 799 C CG . LYS A 1 101 . . 2.182 33.426 19.212 1 45.13 ? ? ? ? ? ? 101 LYS A CG 1 + ATOM 800 C CD . LYS A 1 101 . . 2.955 34.741 19.125 1 48.57 ? ? ? ? ? ? 101 LYS A CD 1 + ATOM 801 C CE . LYS A 1 101 . . 4.479 34.527 19.248 1 51.31 ? ? ? ? ? ? 101 LYS A CE 1 + ATOM 802 N NZ . LYS A 1 101 . . 4.917 33.952 20.559 1 51.14 ? ? ? ? ? ? 101 LYS A NZ 1 + ATOM 803 N N . GLY A 1 102 . . 1.997 29.786 16.318 1 37.21 ? ? ? ? ? ? 102 GLY A N 1 + ATOM 804 C CA . GLY A 1 102 . . 2.423 28.993 15.184 1 36.82 ? ? ? ? ? ? 102 GLY A CA 1 + ATOM 805 C C . GLY A 1 102 . . 2.333 27.494 15.344 1 36.36 ? ? ? ? ? ? 102 GLY A C 1 + ATOM 806 O O . GLY A 1 102 . . 1.69 26.977 16.265 1 35.74 ? ? ? ? ? ? 102 GLY A O 1 + ATOM 807 N N . GLU A 1 103 . . 2.954 26.803 14.395 1 35.74 ? ? ? ? ? ? 103 GLU A N 1 + ATOM 808 C CA . GLU A 1 103 . . 2.988 25.348 14.377 1 35.5 ? ? ? ? ? ? 103 GLU A CA 1 + ATOM 809 C C . GLU A 1 103 . . 4.418 24.88 14.14 1 31.92 ? ? ? ? ? ? 103 GLU A C 1 + ATOM 810 O O . GLU A 1 103 . . 5.281 25.654 13.723 1 31.61 ? ? ? ? ? ? 103 GLU A O 1 + ATOM 811 C CB . GLU A 1 103 . . 2.077 24.784 13.274 1 39.37 ? ? ? ? ? ? 103 GLU A CB 1 + ATOM 812 C CG . GLU A 1 103 . . 0.652 24.422 13.712 1 45.52 ? ? ? ? ? ? 103 GLU A CG 1 + ATOM 813 C CD . GLU A 1 103 . . -0.383 25.503 13.395 1 50.23 ? ? ? ? ? ? 103 GLU A CD 1 + ATOM 814 O OE1 . GLU A 1 103 . . -0.13 26.346 12.499 1 53.12 ? ? ? ? ? ? 103 GLU A OE1 1 + ATOM 815 O OE2 . GLU A 1 103 . . -1.464 25.5 14.036 1 52.16 ? ? ? ? ? ? 103 GLU A OE2 1 + ATOM 816 N N . GLY A 1 104 . . 4.653 23.604 14.414 1 28.97 ? ? ? ? ? ? 104 GLY A N 1 + ATOM 817 C CA . GLY A 1 104 . . 5.967 23.024 14.231 1 25.41 ? ? ? ? ? ? 104 GLY A CA 1 + ATOM 818 C C . GLY A 1 104 . . 6.012 21.648 14.863 1 22.09 ? ? ? ? ? ? 104 GLY A C 1 + ATOM 819 O O . GLY A 1 104 . . 4.987 21.16 15.347 1 21.89 ? ? ? ? ? ? 104 GLY A O 1 + ATOM 820 N N . PRO A 1 105 . . 7.176 20.976 14.832 1 19.5 ? ? ? ? ? ? 105 PRO A N 1 + ATOM 821 C CA . PRO A 1 105 . . 7.338 19.64 15.418 1 17.92 ? ? ? ? ? ? 105 PRO A CA 1 + ATOM 822 C C . PRO A 1 105 . . 7.02 19.664 16.914 1 15.61 ? ? ? ? ? ? 105 PRO A C 1 + ATOM 823 O O . PRO A 1 105 . . 7.17 20.696 17.567 1 14.42 ? ? ? ? ? ? 105 PRO A O 1 + ATOM 824 C CB . PRO A 1 105 . . 8.828 19.348 15.202 1 18.86 ? ? ? ? ? ? 105 PRO A CB 1 + ATOM 825 C CG . PRO A 1 105 . . 9.188 20.164 14.005 1 18.76 ? ? ? ? ? ? 105 PRO A CG 1 + ATOM 826 C CD . PRO A 1 105 . . 8.423 21.44 14.199 1 18.4 ? ? ? ? ? ? 105 PRO A CD 1 + ATOM 827 N N . LYS A 1 106 . . 6.552 18.541 17.444 1 16.02 ? ? ? ? ? ? 106 LYS A N 1 + ATOM 828 C CA . LYS A 1 106 . . 6.255 18.453 18.868 1 16.93 ? ? ? ? ? ? 106 LYS A CA 1 + ATOM 829 C C . LYS A 1 106 . . 7.609 18.305 19.554 1 15.49 ? ? ? ? ? ? 106 LYS A C 1 + ATOM 830 O O . LYS A 1 106 . . 8.397 17.437 19.183 1 14.76 ? ? ? ? ? ? 106 LYS A O 1 + ATOM 831 C CB . LYS A 1 106 . . 5.387 17.229 19.174 1 20.98 ? ? ? ? ? ? 106 LYS A CB 1 + ATOM 832 C CG . LYS A 1 106 . . 5.015 17.097 20.662 1 27.98 ? ? ? ? ? ? 106 LYS A CG 1 + ATOM 833 C CD . LYS A 1 106 . . 4.463 18.433 21.229 1 33.23 ? ? ? ? ? ? 106 LYS A CD 1 + ATOM 834 C CE . LYS A 1 106 . . 4.25 18.417 22.764 1 35.21 ? ? ? ? ? ? 106 LYS A CE 1 + ATOM 835 N NZ . LYS A 1 106 . . 5.519 18.251 23.566 1 33.75 ? ? ? ? ? ? 106 LYS A NZ 1 + ATOM 836 N N . THR A 1 107 . . 7.907 19.167 20.515 1 13.91 ? ? ? ? ? ? 107 THR A N 1 + ATOM 837 C CA . THR A 1 107 . . 9.203 19.086 21.19 1 12.14 ? ? ? ? ? ? 107 THR A CA 1 + ATOM 838 C C . THR A 1 107 . . 9.083 18.819 22.681 1 11.66 ? ? ? ? ? ? 107 THR A C 1 + ATOM 839 O O . THR A 1 107 . . 8.061 19.12 23.295 1 10.59 ? ? ? ? ? ? 107 THR A O 1 + ATOM 840 C CB . THR A 1 107 . . 10.012 20.382 21.016 1 12.37 ? ? ? ? ? ? 107 THR A CB 1 + ATOM 841 O OG1 . THR A 1 107 . . 9.263 21.48 21.547 1 12.36 ? ? ? ? ? ? 107 THR A OG1 1 + ATOM 842 C CG2 . THR A 1 107 . . 10.327 20.643 19.544 1 12.62 ? ? ? ? ? ? 107 THR A CG2 1 + ATOM 843 N N . SER A 1 108 . . 10.14 18.249 23.25 1 10.16 ? ? ? ? ? ? 108 SER A N 1 + ATOM 844 C CA . SER A 1 108 . . 10.192 17.975 24.681 1 9.98 ? ? ? ? ? ? 108 SER A CA 1 + ATOM 845 C C . SER A 1 108 . . 11.649 17.774 25.081 1 9.9 ? ? ? ? ? ? 108 SER A C 1 + ATOM 846 O O . SER A 1 108 . . 12.549 17.774 24.227 1 8.48 ? ? ? ? ? ? 108 SER A O 1 + ATOM 847 C CB . SER A 1 108 . . 9.37 16.729 25.024 1 9.84 ? ? ? ? ? ? 108 SER A CB 1 + ATOM 848 O OG . SER A 1 108 . . 9.844 15.601 24.313 1 13.87 ? ? ? ? ? ? 108 SER A OG 1 + ATOM 849 N N . TRP A 1 109 . . 11.89 17.708 26.386 1 7.96 ? ? ? ? ? ? 109 TRP A N 1 + ATOM 850 C CA . TRP A 1 109 . . 13.233 17.446 26.894 1 7.85 ? ? ? ? ? ? 109 TRP A CA 1 + ATOM 851 C C . TRP A 1 109 . . 13.109 16.693 28.209 1 7.56 ? ? ? ? ? ? 109 TRP A C 1 + ATOM 852 O O . TRP A 1 109 . . 12.053 16.728 28.837 1 8.14 ? ? ? ? ? ? 109 TRP A O 1 + ATOM 853 C CB . TRP A 1 109 . . 14.094 18.722 27.051 1 8.25 ? ? ? ? ? ? 109 TRP A CB 1 + ATOM 854 C CG . TRP A 1 109 . . 13.627 19.829 28.007 1 8.07 ? ? ? ? ? ? 109 TRP A CG 1 + ATOM 855 C CD1 . TRP A 1 109 . . 13.12 21.046 27.648 1 9.28 ? ? ? ? ? ? 109 TRP A CD1 1 + ATOM 856 C CD2 . TRP A 1 109 . . 13.745 19.865 29.45 1 9.31 ? ? ? ? ? ? 109 TRP A CD2 1 + ATOM 857 N NE1 . TRP A 1 109 . . 12.929 21.836 28.76 1 9.69 ? ? ? ? ? ? 109 TRP A NE1 1 + ATOM 858 C CE2 . TRP A 1 109 . . 13.306 21.136 29.878 1 9.04 ? ? ? ? ? ? 109 TRP A CE2 1 + ATOM 859 C CE3 . TRP A 1 109 . . 14.186 18.939 30.416 1 9.92 ? ? ? ? ? ? 109 TRP A CE3 1 + ATOM 860 C CZ2 . TRP A 1 109 . . 13.286 21.515 31.228 1 9.72 ? ? ? ? ? ? 109 TRP A CZ2 1 + ATOM 861 C CZ3 . TRP A 1 109 . . 14.163 19.316 31.758 1 10.25 ? ? ? ? ? ? 109 TRP A CZ3 1 + ATOM 862 C CH2 . TRP A 1 109 . . 13.717 20.593 32.149 1 10.11 ? ? ? ? ? ? 109 TRP A CH2 1 + ATOM 863 N N . THR A 1 110 . . 14.136 15.924 28.549 1 7.39 ? ? ? ? ? ? 110 THR A N 1 + ATOM 864 C CA . THR A 1 110 . . 14.168 15.176 29.808 1 6.23 ? ? ? ? ? ? 110 THR A CA 1 + ATOM 865 C C . THR A 1 110 . . 15.577 15.334 30.395 1 7.4 ? ? ? ? ? ? 110 THR A C 1 + ATOM 866 O O . THR A 1 110 . . 16.558 15.563 29.652 1 6.43 ? ? ? ? ? ? 110 THR A O 1 + ATOM 867 C CB . THR A 1 110 . . 13.887 13.633 29.626 1 7.17 ? ? ? ? ? ? 110 THR A CB 1 + ATOM 868 O OG1 . THR A 1 110 . . 15 13.002 28.973 1 7.49 ? ? ? ? ? ? 110 THR A OG1 1 + ATOM 869 C CG2 . THR A 1 110 . . 12.616 13.377 28.803 1 6.64 ? ? ? ? ? ? 110 THR A CG2 1 + ATOM 870 N N . ARG A 1 111 . . 15.669 15.293 31.727 1 6.72 ? ? ? ? ? ? 111 ARG A N 1 + ATOM 871 C CA . ARG A 1 111 . . 16.966 15.356 32.425 1 6.27 ? ? ? ? ? ? 111 ARG A CA 1 + ATOM 872 C C . ARG A 1 111 . . 16.924 14.287 33.483 1 7.89 ? ? ? ? ? ? 111 ARG A C 1 + ATOM 873 O O . ARG A 1 111 . . 15.928 14.156 34.193 1 8.35 ? ? ? ? ? ? 111 ARG A O 1 + ATOM 874 C CB . ARG A 1 111 . . 17.24 16.722 33.068 1 6.2 ? ? ? ? ? ? 111 ARG A CB 1 + ATOM 875 C CG . ARG A 1 111 . . 17.703 17.765 32.06 1 7.38 ? ? ? ? ? ? 111 ARG A CG 1 + ATOM 876 C CD . ARG A 1 111 . . 18.1 19.072 32.727 1 8.7 ? ? ? ? ? ? 111 ARG A CD 1 + ATOM 877 N NE . ARG A 1 111 . . 18.783 19.965 31.784 1 9.83 ? ? ? ? ? ? 111 ARG A NE 1 + ATOM 878 C CZ . ARG A 1 111 . . 18.158 20.804 30.963 1 10.23 ? ? ? ? ? ? 111 ARG A CZ 1 + ATOM 879 N NH1 . ARG A 1 111 . . 16.84 20.869 30.966 1 10.89 ? ? ? ? ? ? 111 ARG A NH1 1 + ATOM 880 N NH2 . ARG A 1 111 . . 18.847 21.59 30.144 1 11.56 ? ? ? ? ? ? 111 ARG A NH2 1 + ATOM 881 N N . GLU A 1 112 . . 17.957 13.464 33.534 1 7.64 ? ? ? ? ? ? 112 GLU A N 1 + ATOM 882 C CA . GLU A 1 112 . . 17.977 12.402 34.527 1 10.31 ? ? ? ? ? ? 112 GLU A CA 1 + ATOM 883 C C . GLU A 1 112 . . 19.356 12.142 35.113 1 9.93 ? ? ? ? ? ? 112 GLU A C 1 + ATOM 884 O O . GLU A 1 112 . . 20.367 12.273 34.425 1 7.92 ? ? ? ? ? ? 112 GLU A O 1 + ATOM 885 C CB . GLU A 1 112 . . 17.401 11.118 33.94 1 14.05 ? ? ? ? ? ? 112 GLU A CB 1 + ATOM 886 C CG . GLU A 1 112 . . 18.213 10.489 32.836 1 20.37 ? ? ? ? ? ? 112 GLU A CG 1 + ATOM 887 C CD . GLU A 1 112 . . 17.484 9.325 32.177 1 25.09 ? ? ? ? ? ? 112 GLU A CD 1 + ATOM 888 O OE1 . GLU A 1 112 . . 17.223 8.308 32.883 1 22.36 ? ? ? ? ? ? 112 GLU A OE1 1 + ATOM 889 O OE2 . GLU A 1 112 . . 17.175 9.443 30.955 1 25.1 ? ? ? ? ? ? 112 GLU A OE2 1 + ATOM 890 N N . LEU A 1 113 . . 19.387 11.816 36.401 1 8.96 ? ? ? ? ? ? 113 LEU A N 1 + ATOM 891 C CA . LEU A 1 113 . . 20.634 11.503 37.091 1 12.04 ? ? ? ? ? ? 113 LEU A CA 1 + ATOM 892 C C . LEU A 1 113 . . 20.789 9.991 37.081 1 12.06 ? ? ? ? ? ? 113 LEU A C 1 + ATOM 893 O O . LEU A 1 113 . . 19.906 9.27 37.559 1 12.08 ? ? ? ? ? ? 113 LEU A O 1 + ATOM 894 C CB . LEU A 1 113 . . 20.575 11.983 38.532 1 14.38 ? ? ? ? ? ? 113 LEU A CB 1 + ATOM 895 C CG . LEU A 1 113 . . 20.768 13.465 38.799 1 17.46 ? ? ? ? ? ? 113 LEU A CG 1 + ATOM 896 C CD1 . LEU A 1 113 . . 20.709 13.656 40.298 1 19.61 ? ? ? ? ? ? 113 LEU A CD1 1 + ATOM 897 C CD2 . LEU A 1 113 . . 22.128 13.945 38.266 1 18.46 ? ? ? ? ? ? 113 LEU A CD2 1 + ATOM 898 N N . THR A 1 114 . . 21.895 9.502 36.535 1 11.06 ? ? ? ? ? ? 114 THR A N 1 + ATOM 899 C CA . THR A 1 114 . . 22.11 8.062 36.452 1 11.74 ? ? ? ? ? ? 114 THR A CA 1 + ATOM 900 C C . THR A 1 114 . . 22.816 7.522 37.686 1 11.41 ? ? ? ? ? ? 114 THR A C 1 + ATOM 901 O O . THR A 1 114 . . 23.327 8.282 38.501 1 11.47 ? ? ? ? ? ? 114 THR A O 1 + ATOM 902 C CB . THR A 1 114 . . 22.894 7.7 35.188 1 12.89 ? ? ? ? ? ? 114 THR A CB 1 + ATOM 903 O OG1 . THR A 1 114 . . 24.109 8.451 35.164 1 15.5 ? ? ? ? ? ? 114 THR A OG1 1 + ATOM 904 C CG2 . THR A 1 114 . . 22.075 8.037 33.951 1 14.75 ? ? ? ? ? ? 114 THR A CG2 1 + ATOM 905 N N . ASN A 1 115 . . 22.834 6.202 37.808 1 13.23 ? ? ? ? ? ? 115 ASN A N 1 + ATOM 906 C CA . ASN A 1 115 . . 23.441 5.538 38.951 1 16.19 ? ? ? ? ? ? 115 ASN A CA 1 + ATOM 907 C C . ASN A 1 115 . . 24.93 5.761 39.139 1 14.24 ? ? ? ? ? ? 115 ASN A C 1 + ATOM 908 O O . ASN A 1 115 . . 25.432 5.626 40.256 1 14.74 ? ? ? ? ? ? 115 ASN A O 1 + ATOM 909 C CB . ASN A 1 115 . . 23.123 4.047 38.918 1 21.89 ? ? ? ? ? ? 115 ASN A CB 1 + ATOM 910 C CG . ASN A 1 115 . . 21.703 3.754 39.357 1 29.77 ? ? ? ? ? ? 115 ASN A CG 1 + ATOM 911 O OD1 . ASN A 1 115 . . 20.955 3.046 38.669 1 34.83 ? ? ? ? ? ? 115 ASN A OD1 1 + ATOM 912 N ND2 . ASN A 1 115 . . 21.313 4.31 40.516 1 32.9 ? ? ? ? ? ? 115 ASN A ND2 1 + ATOM 913 N N . ASP A 1 116 . . 25.626 6.095 38.055 1 12.05 ? ? ? ? ? ? 116 ASP A N 1 + ATOM 914 C CA . ASP A 1 116 . . 27.061 6.364 38.094 1 11.99 ? ? ? ? ? ? 116 ASP A CA 1 + ATOM 915 C C . ASP A 1 116 . . 27.424 7.821 38.397 1 11.45 ? ? ? ? ? ? 116 ASP A C 1 + ATOM 916 O O . ASP A 1 116 . . 28.592 8.184 38.393 1 12.23 ? ? ? ? ? ? 116 ASP A O 1 + ATOM 917 C CB . ASP A 1 116 . . 27.764 5.875 36.806 1 13.89 ? ? ? ? ? ? 116 ASP A CB 1 + ATOM 918 C CG . ASP A 1 116 . . 27.177 6.474 35.512 1 16.58 ? ? ? ? ? ? 116 ASP A CG 1 + ATOM 919 O OD1 . ASP A 1 116 . . 26.263 7.303 35.569 1 19.66 ? ? ? ? ? ? 116 ASP A OD1 1 + ATOM 920 O OD2 . ASP A 1 116 . . 27.651 6.113 34.422 1 20.14 ? ? ? ? ? ? 116 ASP A OD2 1 + ATOM 921 N N . GLY A 1 117 . . 26.42 8.647 38.675 1 10.58 ? ? ? ? ? ? 117 GLY A N 1 + ATOM 922 C CA . GLY A 1 117 . . 26.669 10.042 38.997 1 9.83 ? ? ? ? ? ? 117 GLY A CA 1 + ATOM 923 C C . GLY A 1 117 . . 26.652 11.019 37.831 1 9.97 ? ? ? ? ? ? 117 GLY A C 1 + ATOM 924 O O . GLY A 1 117 . . 26.945 12.192 38.019 1 10.45 ? ? ? ? ? ? 117 GLY A O 1 + ATOM 925 N N . GLU A 1 118 . . 26.289 10.55 36.638 1 9.43 ? ? ? ? ? ? 118 GLU A N 1 + ATOM 926 C CA . GLU A 1 118 . . 26.242 11.413 35.458 1 7.79 ? ? ? ? ? ? 118 GLU A CA 1 + ATOM 927 C C . GLU A 1 118 . . 24.834 11.955 35.213 1 7.6 ? ? ? ? ? ? 118 GLU A C 1 + ATOM 928 O O . GLU A 1 118 . . 23.872 11.565 35.885 1 8.05 ? ? ? ? ? ? 118 GLU A O 1 + ATOM 929 C CB . GLU A 1 118 . . 26.776 10.653 34.241 1 8.86 ? ? ? ? ? ? 118 GLU A CB 1 + ATOM 930 C CG . GLU A 1 118 . . 28.227 10.234 34.427 1 9.64 ? ? ? ? ? ? 118 GLU A CG 1 + ATOM 931 C CD . GLU A 1 118 . . 28.77 9.37 33.31 1 13.39 ? ? ? ? ? ? 118 GLU A CD 1 + ATOM 932 O OE1 . GLU A 1 118 . . 28.036 9.043 32.355 1 11.9 ? ? ? ? ? ? 118 GLU A OE1 1 + ATOM 933 O OE2 . GLU A 1 118 . . 29.956 8.998 33.405 1 16.59 ? ? ? ? ? ? 118 GLU A OE2 1 + ATOM 934 N N . LEU A 1 119 . . 24.732 12.884 34.269 1 7.57 ? ? ? ? ? ? 119 LEU A N 1 + ATOM 935 C CA . LEU A 1 119 . . 23.467 13.513 33.917 1 6.94 ? ? ? ? ? ? 119 LEU A CA 1 + ATOM 936 C C . LEU A 1 119 . . 23.189 13.277 32.431 1 8.29 ? ? ? ? ? ? 119 LEU A C 1 + ATOM 937 O O . LEU A 1 119 . . 24.07 13.506 31.593 1 8.23 ? ? ? ? ? ? 119 LEU A O 1 + ATOM 938 C CB . LEU A 1 119 . . 23.556 15.023 34.184 1 7.83 ? ? ? ? ? ? 119 LEU A CB 1 + ATOM 939 C CG . LEU A 1 119 . . 22.417 15.972 33.81 1 9.54 ? ? ? ? ? ? 119 LEU A CG 1 + ATOM 940 C CD1 . LEU A 1 119 . . 21.213 15.661 34.618 1 11.05 ? ? ? ? ? ? 119 LEU A CD1 1 + ATOM 941 C CD2 . LEU A 1 119 . . 22.822 17.421 34.066 1 12.54 ? ? ? ? ? ? 119 LEU A CD2 1 + ATOM 942 N N . ILE A 1 120 . . 22.01 12.743 32.119 1 6.17 ? ? ? ? ? ? 120 ILE A N 1 + ATOM 943 C CA . ILE A 1 120 . . 21.638 12.529 30.73 1 6.22 ? ? ? ? ? ? 120 ILE A CA 1 + ATOM 944 C C . ILE A 1 120 . . 20.527 13.511 30.354 1 7.47 ? ? ? ? ? ? 120 ILE A C 1 + ATOM 945 O O . ILE A 1 120 . . 19.493 13.58 31.036 1 6.54 ? ? ? ? ? ? 120 ILE A O 1 + ATOM 946 C CB . ILE A 1 120 . . 21.103 11.118 30.485 1 7.19 ? ? ? ? ? ? 120 ILE A CB 1 + ATOM 947 C CG1 . ILE A 1 120 . . 22.171 10.07 30.801 1 8.26 ? ? ? ? ? ? 120 ILE A CG1 1 + ATOM 948 C CG2 . ILE A 1 120 . . 20.556 11.003 29.047 1 6.54 ? ? ? ? ? ? 120 ILE A CG2 1 + ATOM 949 C CD1 . ILE A 1 120 . . 21.668 8.658 30.6 1 9.35 ? ? ? ? ? ? 120 ILE A CD1 1 + ATOM 950 N N . LEU A 1 121 . . 20.771 14.301 29.306 1 6.41 ? ? ? ? ? ? 121 LEU A N 1 + ATOM 951 C CA . LEU A 1 121 . . 19.783 15.236 28.779 1 6.25 ? ? ? ? ? ? 121 LEU A CA 1 + ATOM 952 C C . LEU A 1 121 . . 19.299 14.693 27.426 1 7.41 ? ? ? ? ? ? 121 LEU A C 1 + ATOM 953 O O . LEU A 1 121 . . 20.115 14.242 26.619 1 6.01 ? ? ? ? ? ? 121 LEU A O 1 + ATOM 954 C CB . LEU A 1 121 . . 20.4 16.624 28.526 1 7.37 ? ? ? ? ? ? 121 LEU A CB 1 + ATOM 955 C CG . LEU A 1 121 . . 19.607 17.58 27.597 1 7.96 ? ? ? ? ? ? 121 LEU A CG 1 + ATOM 956 C CD1 . LEU A 1 121 . . 18.34 18.117 28.29 1 7.91 ? ? ? ? ? ? 121 LEU A CD1 1 + ATOM 957 C CD2 . LEU A 1 121 . . 20.501 18.739 27.151 1 7.96 ? ? ? ? ? ? 121 LEU A CD2 1 + ATOM 958 N N . THR A 1 122 . . 17.988 14.607 27.222 1 6.71 ? ? ? ? ? ? 122 THR A N 1 + ATOM 959 C CA . THR A 1 122 . . 17.514 14.205 25.898 1 7.8 ? ? ? ? ? ? 122 THR A CA 1 + ATOM 960 C C . THR A 1 122 . . 16.633 15.334 25.402 1 8.58 ? ? ? ? ? ? 122 THR A C 1 + ATOM 961 O O . THR A 1 122 . . 15.988 16.034 26.194 1 7.21 ? ? ? ? ? ? 122 THR A O 1 + ATOM 962 C CB . THR A 1 122 . . 16.754 12.843 25.832 1 7.51 ? ? ? ? ? ? 122 THR A CB 1 + ATOM 963 O OG1 . THR A 1 122 . . 15.422 12.992 26.313 1 9.27 ? ? ? ? ? ? 122 THR A OG1 1 + ATOM 964 C CG2 . THR A 1 122 . . 17.484 11.759 26.622 1 7.86 ? ? ? ? ? ? 122 THR A CG2 1 + ATOM 965 N N . MET A 1 123 . . 16.732 15.613 24.11 1 7.87 ? ? ? ? ? ? 123 MET A N 1 + ATOM 966 C CA . MET A 1 123 . . 15.904 16.643 23.494 1 9.22 ? ? ? ? ? ? 123 MET A CA 1 + ATOM 967 C C . MET A 1 123 . . 15.194 15.95 22.337 1 8.66 ? ? ? ? ? ? 123 MET A C 1 + ATOM 968 O O . MET A 1 123 . . 15.828 15.189 21.601 1 8.09 ? ? ? ? ? ? 123 MET A O 1 + ATOM 969 C CB . MET A 1 123 . . 16.76 17.818 23.019 1 9.37 ? ? ? ? ? ? 123 MET A CB 1 + ATOM 970 C CG . MET A 1 123 . . 17.359 18.612 24.171 1 11.81 ? ? ? ? ? ? 123 MET A CG 1 + ATOM 971 S SD . MET A 1 123 . . 18.325 20.048 23.658 1 16.59 ? ? ? ? ? ? 123 MET A SD 1 + ATOM 972 C CE . MET A 1 123 . . 19.871 19.278 23.173 1 14.1 ? ? ? ? ? ? 123 MET A CE 1 + ATOM 973 N N . THR A 1 124 . . 13.895 16.195 22.186 1 7.2 ? ? ? ? ? ? 124 THR A N 1 + ATOM 974 C CA . THR A 1 124 . . 13.133 15.534 21.134 1 9.54 ? ? ? ? ? ? 124 THR A CA 1 + ATOM 975 C C . THR A 1 124 . . 12.407 16.513 20.222 1 10.12 ? ? ? ? ? ? 124 THR A C 1 + ATOM 976 O O . THR A 1 124 . . 11.941 17.563 20.665 1 9.54 ? ? ? ? ? ? 124 THR A O 1 + ATOM 977 C CB . THR A 1 124 . . 12.073 14.552 21.756 1 10.74 ? ? ? ? ? ? 124 THR A CB 1 + ATOM 978 O OG1 . THR A 1 124 . . 12.74 13.544 22.535 1 11.99 ? ? ? ? ? ? 124 THR A OG1 1 + ATOM 979 C CG2 . THR A 1 124 . . 11.247 13.865 20.679 1 11.66 ? ? ? ? ? ? 124 THR A CG2 1 + ATOM 980 N N . ALA A 1 125 . . 12.346 16.167 18.935 1 11.06 ? ? ? ? ? ? 125 ALA A N 1 + ATOM 981 C CA . ALA A 1 125 . . 11.634 16.962 17.923 1 11.63 ? ? ? ? ? ? 125 ALA A CA 1 + ATOM 982 C C . ALA A 1 125 . . 10.981 15.878 17.078 1 13.46 ? ? ? ? ? ? 125 ALA A C 1 + ATOM 983 O O . ALA A 1 125 . . 11.669 15.144 16.352 1 13.11 ? ? ? ? ? ? 125 ALA A O 1 + ATOM 984 C CB . ALA A 1 125 . . 12.603 17.786 17.091 1 13.16 ? ? ? ? ? ? 125 ALA A CB 1 + ATOM 985 N N . ASP A 1 126 . . 9.664 15.754 17.216 1 14.63 ? ? ? ? ? ? 126 ASP A N 1 + ATOM 986 C CA . ASP A 1 126 . . 8.901 14.721 16.536 1 17.86 ? ? ? ? ? ? 126 ASP A CA 1 + ATOM 987 C C . ASP A 1 126 . . 9.512 13.364 16.905 1 18.66 ? ? ? ? ? ? 126 ASP A C 1 + ATOM 988 O O . ASP A 1 126 . . 9.519 13.006 18.08 1 19.38 ? ? ? ? ? ? 126 ASP A O 1 + ATOM 989 C CB . ASP A 1 126 . . 8.835 14.982 15.023 1 18.4 ? ? ? ? ? ? 126 ASP A CB 1 + ATOM 990 C CG . ASP A 1 126 . . 7.786 16.032 14.66 1 22.34 ? ? ? ? ? ? 126 ASP A CG 1 + ATOM 991 O OD1 . ASP A 1 126 . . 6.8 16.198 15.422 1 23.23 ? ? ? ? ? ? 126 ASP A OD1 1 + ATOM 992 O OD2 . ASP A 1 126 . . 7.94 16.702 13.621 1 24.32 ? ? ? ? ? ? 126 ASP A OD2 1 + ATOM 993 N N . ASP A 1 127 . . 10.064 12.629 15.945 1 20.19 ? ? ? ? ? ? 127 ASP A N 1 + ATOM 994 C CA . ASP A 1 127 . . 10.656 11.333 16.271 1 21.56 ? ? ? ? ? ? 127 ASP A CA 1 + ATOM 995 C C . ASP A 1 127 . . 12.175 11.279 16.416 1 18.85 ? ? ? ? ? ? 127 ASP A C 1 + ATOM 996 O O . ASP A 1 127 . . 12.732 10.219 16.657 1 20.67 ? ? ? ? ? ? 127 ASP A O 1 + ATOM 997 C CB . ASP A 1 127 . . 10.178 10.263 15.303 1 26.47 ? ? ? ? ? ? 127 ASP A CB 1 + ATOM 998 C CG . ASP A 1 127 . . 9.043 9.45 15.88 1 33.21 ? ? ? ? ? ? 127 ASP A CG 1 + ATOM 999 O OD1 . ASP A 1 127 . . 7.892 9.959 15.934 1 36.08 ? ? ? ? ? ? 127 ASP A OD1 1 + ATOM 1000 O OD2 . ASP A 1 127 . . 9.318 8.308 16.318 1 38.35 ? ? ? ? ? ? 127 ASP A OD2 1 + ATOM 1001 N N . VAL A 1 128 . . 12.836 12.418 16.281 1 15.22 ? ? ? ? ? ? 128 VAL A N 1 + ATOM 1002 C CA . VAL A 1 128 . . 14.286 12.486 16.407 1 12.83 ? ? ? ? ? ? 128 VAL A CA 1 + ATOM 1003 C C . VAL A 1 128 . . 14.681 12.843 17.835 1 11.58 ? ? ? ? ? ? 128 VAL A C 1 + ATOM 1004 O O . VAL A 1 128 . . 14.176 13.811 18.408 1 9.74 ? ? ? ? ? ? 128 VAL A O 1 + ATOM 1005 C CB . VAL A 1 128 . . 14.864 13.503 15.423 1 12.79 ? ? ? ? ? ? 128 VAL A CB 1 + ATOM 1006 C CG1 . VAL A 1 128 . . 16.338 13.757 15.706 1 12.93 ? ? ? ? ? ? 128 VAL A CG1 1 + ATOM 1007 C CG2 . VAL A 1 128 . . 14.677 12.968 14.005 1 14.3 ? ? ? ? ? ? 128 VAL A CG2 1 + ATOM 1008 N N . VAL A 1 129 . . 15.586 12.051 18.397 1 9.29 ? ? ? ? ? ? 129 VAL A N 1 + ATOM 1009 C CA . VAL A 1 129 . . 16.054 12.257 19.761 1 7.95 ? ? ? ? ? ? 129 VAL A CA 1 + ATOM 1010 C C . VAL A 1 129 . . 17.558 12.546 19.842 1 7.49 ? ? ? ? ? ? 129 VAL A C 1 + ATOM 1011 O O . VAL A 1 129 . . 18.374 11.816 19.276 1 8.73 ? ? ? ? ? ? 129 VAL A O 1 + ATOM 1012 C CB . VAL A 1 129 . . 15.764 11.007 20.617 1 9.43 ? ? ? ? ? ? 129 VAL A CB 1 + ATOM 1013 C CG1 . VAL A 1 129 . . 16.153 11.253 22.076 1 9.09 ? ? ? ? ? ? 129 VAL A CG1 1 + ATOM 1014 C CG2 . VAL A 1 129 . . 14.293 10.61 20.495 1 9.45 ? ? ? ? ? ? 129 VAL A CG2 1 + ATOM 1015 N N . CYS A 1 130 . . 17.912 13.63 20.534 1 7.54 ? ? ? ? ? ? 130 CYS A N 1 + ATOM 1016 C CA . CYS A 1 130 . . 19.305 14.01 20.756 1 6.47 ? ? ? ? ? ? 130 CYS A CA 1 + ATOM 1017 C C . CYS A 1 130 . . 19.67 13.627 22.2 1 6.61 ? ? ? ? ? ? 130 CYS A C 1 + ATOM 1018 O O . CYS A 1 130 . . 18.955 13.992 23.135 1 7.53 ? ? ? ? ? ? 130 CYS A O 1 + ATOM 1019 C CB . CYS A 1 130 . . 19.485 15.517 20.544 1 6.05 ? ? ? ? ? ? 130 CYS A CB 1 + ATOM 1020 S SG . CYS A 1 130 . . 21.063 16.183 21.077 1 8.82 ? ? ? ? ? ? 130 CYS A SG 1 + ATOM 1021 N N . THR A 1 131 . . 20.786 12.925 22.372 1 6.58 ? ? ? ? ? ? 131 THR A N 1 + ATOM 1022 C CA . THR A 1 131 . . 21.241 12.462 23.693 1 5.93 ? ? ? ? ? ? 131 THR A CA 1 + ATOM 1023 C C . THR A 1 131 . . 22.569 13.102 24.054 1 6.18 ? ? ? ? ? ? 131 THR A C 1 + ATOM 1024 O O . THR A 1 131 . . 23.528 13.003 23.294 1 5.77 ? ? ? ? ? ? 131 THR A O 1 + ATOM 1025 C CB . THR A 1 131 . . 21.419 10.914 23.699 1 6.63 ? ? ? ? ? ? 131 THR A CB 1 + ATOM 1026 O OG1 . THR A 1 131 . . 20.199 10.299 23.289 1 7.6 ? ? ? ? ? ? 131 THR A OG1 1 + ATOM 1027 C CG2 . THR A 1 131 . . 21.763 10.399 25.091 1 7.76 ? ? ? ? ? ? 131 THR A CG2 1 + ATOM 1028 N N . ARG A 1 132 . . 22.624 13.78 25.202 1 6.29 ? ? ? ? ? ? 132 ARG A N 1 + ATOM 1029 C CA . ARG A 1 132 . . 23.853 14.429 25.66 1 7.67 ? ? ? ? ? ? 132 ARG A CA 1 + ATOM 1030 C C . ARG A 1 132 . . 24.108 13.96 27.093 1 7.19 ? ? ? ? ? ? 132 ARG A C 1 + ATOM 1031 O O . ARG A 1 132 . . 23.184 13.895 27.902 1 8.65 ? ? ? ? ? ? 132 ARG A O 1 + ATOM 1032 C CB . ARG A 1 132 . . 23.719 15.957 25.621 1 9.67 ? ? ? ? ? ? 132 ARG A CB 1 + ATOM 1033 C CG . ARG A 1 132 . . 22.945 16.47 24.429 1 15.02 ? ? ? ? ? ? 132 ARG A CG 1 + ATOM 1034 C CD . ARG A 1 132 . . 23.781 17.26 23.476 1 16.8 ? ? ? ? ? ? 132 ARG A CD 1 + ATOM 1035 N NE . ARG A 1 132 . . 24.14 18.58 23.984 1 12.48 ? ? ? ? ? ? 132 ARG A NE 1 + ATOM 1036 C CZ . ARG A 1 132 . . 25.03 19.377 23.395 1 12.93 ? ? ? ? ? ? 132 ARG A CZ 1 + ATOM 1037 N NH1 . ARG A 1 132 . . 25.641 19.005 22.279 1 13.84 ? ? ? ? ? ? 132 ARG A NH1 1 + ATOM 1038 N NH2 . ARG A 1 132 . . 25.398 20.506 23.973 1 11.57 ? ? ? ? ? ? 132 ARG A NH2 1 + ATOM 1039 N N . VAL A 1 133 . . 25.359 13.633 27.397 1 5.99 ? ? ? ? ? ? 133 VAL A N 1 + ATOM 1040 C CA . VAL A 1 133 . . 25.739 13.124 28.719 1 5.92 ? ? ? ? ? ? 133 VAL A CA 1 + ATOM 1041 C C . VAL A 1 133 . . 26.773 14.055 29.345 1 5.85 ? ? ? ? ? ? 133 VAL A C 1 + ATOM 1042 O O . VAL A 1 133 . . 27.713 14.492 28.681 1 5.5 ? ? ? ? ? ? 133 VAL A O 1 + ATOM 1043 C CB . VAL A 1 133 . . 26.333 11.698 28.608 1 6.37 ? ? ? ? ? ? 133 VAL A CB 1 + ATOM 1044 C CG1 . VAL A 1 133 . . 26.609 11.12 29.988 1 7.95 ? ? ? ? ? ? 133 VAL A CG1 1 + ATOM 1045 C CG2 . VAL A 1 133 . . 25.385 10.782 27.832 1 6.46 ? ? ? ? ? ? 133 VAL A CG2 1 + ATOM 1046 N N . TYR A 1 134 . . 26.619 14.337 30.635 1 5.35 ? ? ? ? ? ? 134 TYR A N 1 + ATOM 1047 C CA . TYR A 1 134 . . 27.538 15.228 31.322 1 4.57 ? ? ? ? ? ? 134 TYR A CA 1 + ATOM 1048 C C . TYR A 1 134 . . 28.014 14.611 32.617 1 5.3 ? ? ? ? ? ? 134 TYR A C 1 + ATOM 1049 O O . TYR A 1 134 . . 27.371 13.712 33.165 1 3.92 ? ? ? ? ? ? 134 TYR A O 1 + ATOM 1050 C CB . TYR A 1 134 . . 26.846 16.55 31.686 1 6.84 ? ? ? ? ? ? 134 TYR A CB 1 + ATOM 1051 C CG . TYR A 1 134 . . 26.118 17.251 30.574 1 8.89 ? ? ? ? ? ? 134 TYR A CG 1 + ATOM 1052 C CD1 . TYR A 1 134 . . 24.901 16.762 30.122 1 10.29 ? ? ? ? ? ? 134 TYR A CD1 1 + ATOM 1053 C CD2 . TYR A 1 134 . . 26.628 18.406 29.992 1 10.49 ? ? ? ? ? ? 134 TYR A CD2 1 + ATOM 1054 C CE1 . TYR A 1 134 . . 24.212 17.386 29.133 1 13.03 ? ? ? ? ? ? 134 TYR A CE1 1 + ATOM 1055 C CE2 . TYR A 1 134 . . 25.93 19.051 28.982 1 12.15 ? ? ? ? ? ? 134 TYR A CE2 1 + ATOM 1056 C CZ . TYR A 1 134 . . 24.723 18.517 28.567 1 12.8 ? ? ? ? ? ? 134 TYR A CZ 1 + ATOM 1057 O OH . TYR A 1 134 . . 23.991 19.082 27.567 1 18.07 ? ? ? ? ? ? 134 TYR A OH 1 + ATOM 1058 N N . VAL A 1 135 . . 29.113 15.158 33.119 1 6.63 ? ? ? ? ? ? 135 VAL A N 1 + ATOM 1059 C CA . VAL A 1 135 . . 29.697 14.762 34.394 1 8.42 ? ? ? ? ? ? 135 VAL A CA 1 + ATOM 1060 C C . VAL A 1 135 . . 30.1 16.086 35.064 1 9.05 ? ? ? ? ? ? 135 VAL A C 1 + ATOM 1061 O O . VAL A 1 135 . . 30.34 17.086 34.385 1 9.02 ? ? ? ? ? ? 135 VAL A O 1 + ATOM 1062 C CB . VAL A 1 135 . . 30.925 13.815 34.204 1 8.05 ? ? ? ? ? ? 135 VAL A CB 1 + ATOM 1063 C CG1 . VAL A 1 135 . . 32.109 14.556 33.596 1 9.27 ? ? ? ? ? ? 135 VAL A CG1 1 + ATOM 1064 C CG2 . VAL A 1 135 . . 31.304 13.151 35.533 1 10.37 ? ? ? ? ? ? 135 VAL A CG2 1 + ATOM 1065 N N . ARG A 1 136 . . 30.117 16.133 36.39 1 9.57 ? ? ? ? ? ? 136 ARG A N 1 + ATOM 1066 C CA . ARG A 1 136 . . 30.498 17.375 37.04 1 10.86 ? ? ? ? ? ? 136 ARG A CA 1 + ATOM 1067 C C . ARG A 1 136 . . 31.964 17.676 36.776 1 11.68 ? ? ? ? ? ? 136 ARG A C 1 + ATOM 1068 O O . ARG A 1 136 . . 32.782 16.765 36.686 1 11.35 ? ? ? ? ? ? 136 ARG A O 1 + ATOM 1069 C CB . ARG A 1 136 . . 30.221 17.319 38.536 1 11.99 ? ? ? ? ? ? 136 ARG A CB 1 + ATOM 1070 C CG . ARG A 1 136 . . 28.746 17.454 38.885 1 13.89 ? ? ? ? ? ? 136 ARG A CG 1 + ATOM 1071 C CD . ARG A 1 136 . . 28.576 17.533 40.382 1 15.85 ? ? ? ? ? ? 136 ARG A CD 1 + ATOM 1072 N NE . ARG A 1 136 . . 27.185 17.407 40.754 1 17.08 ? ? ? ? ? ? 136 ARG A NE 1 + ATOM 1073 C CZ . ARG A 1 136 . . 26.561 16.245 40.926 1 21.69 ? ? ? ? ? ? 136 ARG A CZ 1 + ATOM 1074 N NH1 . ARG A 1 136 . . 27.217 15.102 40.754 1 23.26 ? ? ? ? ? ? 136 ARG A NH1 1 + ATOM 1075 N NH2 . ARG A 1 136 . . 25.278 16.227 41.283 1 22.6 ? ? ? ? ? ? 136 ARG A NH2 1 + ATOM 1076 N N . GLU A 1 137 . . 32.303526 18.946798 36.587143 1 15.12 ? ? ? ? ? ? 137 GLU A N 1 + ATOM 1077 C CA . GLU A 1 137 . . 33.697448 19.336932 36.253387 1 18 ? ? ? ? ? ? 137 GLU A CA 1 + ATOM 1078 C C . GLU A 1 137 . . 34.52513 19.034294 37.493109 1 18.96 ? ? ? ? ? ? 137 GLU A C 1 + ATOM 1079 O O . GLU A 1 137 . . 35.661634 18.58316 37.336346 1 17.37 ? ? ? ? ? ? 137 GLU A O 1 + ATOM 1080 C CB . GLU A 1 137 . . 33.727365 20.838222 35.996281 1 19.89 ? ? ? ? ? ? 137 GLU A CB 1 + ATOM 1081 C CG . GLU A 1 137 . . 32.90775 21.304315 34.824637 1 28.03 ? ? ? ? ? ? 137 GLU A CG 1 + ATOM 1082 C CD . GLU A 1 137 . . 33.171431 22.76308 34.499194 1 33.22 ? ? ? ? ? ? 137 GLU A CD 1 + ATOM 1083 O OE1 . GLU A 1 137 . . 33.233826 23.090554 33.306499 1 37.31 ? ? ? ? ? ? 137 GLU A OE1 1 + ATOM 1084 O OE2 . GLU A 1 137 . . 33.324814 23.564015 35.445726 1 36.38 ? ? ? ? ? ? 137 GLU A OE2 1 + ATOM 1085 O . . ALA . 1 -32767 . . 32.388256 19.975164 40.229681 1 30 ? ? ? ? ? ? 138 HIS A O 1 + ATOM 1086 N N . ALA . 1 -32767 . . 34.015911 19.432023 38.61619 1 30 ? ? ? ? ? ? 138 HIS A N 1 + ATOM 1087 C CA . ALA . 1 -32767 . . 34.561438 19.154064 39.956022 1 30 ? ? ? ? ? ? 138 HIS A CA 1 + ATOM 1088 C C . ALA . 1 -32767 . . 33.468075 19.779916 40.836122 1 30 ? ? ? ? ? ? 138 HIS A C 1 + ATOM 1089 C CB . ALA . 1 -32767 . . 35.971749 19.684423 40.253741 1 30 ? ? ? ? ? ? 138 HIS A CB 1 + ATOM 1090 C CG . ALA . 1 -32767 . . 36.866606 18.610981 40.765121 1 30 ? ? ? ? ? ? 138 HIS A CG 1 + ATOM 1091 N ND1 . ALA . 1 -32767 . . 38.163377 18.445954 40.329924 1 30 ? ? ? ? ? ? 138 HIS A ND1 1 + ATOM 1092 C CD2 . ALA . 1 -32767 . . 36.647326 17.639364 41.657539 1 30 ? ? ? ? ? ? 138 HIS A CD2 1 + ATOM 1093 C CE1 . ALA . 1 -32767 . . 38.702891 17.406706 40.950697 1 30 ? ? ? ? ? ? 138 HIS A CE1 1 + ATOM 1094 N NE2 . ALA . 1 -32767 . . 37.797775 16.902262 41.759445 1 30 ? ? ? ? ? ? 138 HIS A NE2 1 + HETATM 1095 C C1 . REA B 2 . . . 21.972 29.831 16.739 1 15.25 ? ? ? ? ? ? 200 REA A C1 1 + HETATM 1096 C C2 . REA B 2 . . . 20.921 30.524 15.841 1 15.61 ? ? ? ? ? ? 200 REA A C2 1 + HETATM 1097 C C3 . REA B 2 . . . 20.245 29.635 14.848 1 16.19 ? ? ? ? ? ? 200 REA A C3 1 + HETATM 1098 C C4 . REA B 2 . . . 19.555 28.479 15.488 1 14.59 ? ? ? ? ? ? 200 REA A C4 1 + HETATM 1099 C C5 . REA B 2 . . . 20.389 27.812 16.587 1 14.1 ? ? ? ? ? ? 200 REA A C5 1 + HETATM 1100 C C6 . REA B 2 . . . 21.425 28.446 17.218 1 14.42 ? ? ? ? ? ? 200 REA A C6 1 + HETATM 1101 C C7 . REA B 2 . . . 22.242 27.851 18.297 1 13.89 ? ? ? ? ? ? 200 REA A C7 1 + HETATM 1102 C C8 . REA B 2 . . . 21.868 26.977 19.24 1 11.86 ? ? ? ? ? ? 200 REA A C8 1 + HETATM 1103 C C9 . REA B 2 . . . 22.705 26.434 20.286 1 10.87 ? ? ? ? ? ? 200 REA A C9 1 + HETATM 1104 C C10 . REA B 2 . . . 22.159 25.536 21.131 1 9.19 ? ? ? ? ? ? 200 REA A C10 1 + HETATM 1105 C C11 . REA B 2 . . . 22.875 24.924 22.234 1 10.35 ? ? ? ? ? ? 200 REA A C11 1 + HETATM 1106 C C12 . REA B 2 . . . 22.237 24.026 22.99 1 10.53 ? ? ? ? ? ? 200 REA A C12 1 + HETATM 1107 C C13 . REA B 2 . . . 22.856 23.377 24.125 1 10.91 ? ? ? ? ? ? 200 REA A C13 1 + HETATM 1108 C C14 . REA B 2 . . . 22.135 22.473 24.834 1 11.88 ? ? ? ? ? ? 200 REA A C14 1 + HETATM 1109 C C15 . REA B 2 . . . 22.563 21.71 26.016 1 14.86 ? ? ? ? ? ? 200 REA A C15 1 + HETATM 1110 C C16 . REA B 2 . . . 22.238 30.737 17.948 1 15.47 ? ? ? ? ? ? 200 REA A C16 1 + HETATM 1111 C C17 . REA B 2 . . . 23.292 29.62 15.948 1 13.42 ? ? ? ? ? ? 200 REA A C17 1 + HETATM 1112 C C18 . REA B 2 . . . 19.791 26.449 16.947 1 12.61 ? ? ? ? ? ? 200 REA A C18 1 + HETATM 1113 C C19 . REA B 2 . . . 24.181 26.841 20.385 1 10.08 ? ? ? ? ? ? 200 REA A C19 1 + HETATM 1114 C C20 . REA B 2 . . . 24.303 23.747 24.489 1 10.1 ? ? ? ? ? ? 200 REA A C20 1 + HETATM 1115 O O1 . REA B 2 . . . 23.64 21.075 25.978 1 13.29 ? ? ? ? ? ? 200 REA A O1 1 + HETATM 1116 O O2 . REA B 2 . . . 21.84 21.712 27.037 1 10.99 ? ? ? ? ? ? 200 REA A O2 1 + HETATM 1117 O O . HOH C 3 . . . 21.817 19.604 31.169 1 17.43 ? ? ? ? ? ? 300 HOH A O 1 + HETATM 1118 O O . HOH C 3 . . . 7.617 26.892 37.107 1 12.66 ? ? ? ? ? ? 301 HOH A O 1 + HETATM 1119 O O . HOH C 3 . . . 22.885 27.835 25.056 1 18.86 ? ? ? ? ? ? 302 HOH A O 1 + HETATM 1120 O O . HOH C 3 . . . 30.685 27.402 22.818 1 14.12 ? ? ? ? ? ? 303 HOH A O 1 + HETATM 1121 O O . HOH C 3 . . . 29.93 20.839 40.398 1 16.48 ? ? ? ? ? ? 304 HOH A O 1 + HETATM 1122 O O . HOH C 3 . . . 31.492 21.096 28.452 1 16.65 ? ? ? ? ? ? 305 HOH A O 1 + HETATM 1123 O O . HOH C 3 . . . 19.459 26.601 30.32 1 9.81 ? ? ? ? ? ? 306 HOH A O 1 + HETATM 1124 O O . HOH C 3 . . . 19.116 26.759 22.93 1 22.33 ? ? ? ? ? ? 307 HOH A O 1 + HETATM 1125 O O . HOH C 3 . . . 16.356 22.299 28.453 1 35.46 ? ? ? ? ? ? 308 HOH A O 1 + HETATM 1126 O O . HOH C 3 . . . 21.823 21.939 29.734 1 13.95 ? ? ? ? ? ? 309 HOH A O 1 + HETATM 1127 O O . HOH C 3 . . . 13.206 22.267 22.102 1 20.07 ? ? ? ? ? ? 310 HOH A O 1 + HETATM 1128 O O . HOH C 3 . . . 30.3 22.803 12.74 1 24.7 ? ? ? ? ? ? 311 HOH A O 1 + HETATM 1129 O O . HOH C 3 . . . 7.344 23.059 35.6 1 8.82 ? ? ? ? ? ? 312 HOH A O 1 + HETATM 1130 O O . HOH C 3 . . . 6.876 22.668 20.375 1 29.74 ? ? ? ? ? ? 313 HOH A O 1 + HETATM 1131 O O . HOH C 3 . . . 17.917 24.8 29.159 1 23.69 ? ? ? ? ? ? 314 HOH A O 1 + HETATM 1133 O O . HOH C 3 . . . 28.721 7.425 30.043 1 14.94 ? ? ? ? ? ? 316 HOH A O 1 + HETATM 1134 O O . HOH C 3 . . . 13.212 14.45 25.193 1 18.03 ? ? ? ? ? ? 317 HOH A O 1 + HETATM 1135 O O . HOH C 3 . . . 6.094 9.777 39.151 1 13.98 ? ? ? ? ? ? 318 HOH A O 1 + HETATM 1136 O O . HOH C 3 . . . 19.296 10.379 13.144 1 27.2 ? ? ? ? ? ? 319 HOH A O 1 + HETATM 1137 O O . HOH C 3 . . . 25.337 10.931 16.577 1 18.41 ? ? ? ? ? ? 320 HOH A O 1 + HETATM 1138 O O . HOH C 3 . . . 25.244 34.269 18.193 1 9.65 ? ? ? ? ? ? 321 HOH A O 1 + HETATM 1139 O O . HOH C 3 . . . 23.567 10.727 14.429 1 11.13 ? ? ? ? ? ? 322 HOH A O 1 + HETATM 1140 O O . HOH C 3 . . . 17.151 12.178 30.238 1 11.53 ? ? ? ? ? ? 323 HOH A O 1 + HETATM 1141 O O . HOH C 3 . . . 27.768 11.967 42.077 1 23.33 ? ? ? ? ? ? 324 HOH A O 1 + HETATM 1142 O O . HOH C 3 . . . 30.27 12.554 21.386 1 25.05 ? ? ? ? ? ? 325 HOH A O 1 + HETATM 1143 O O . HOH C 3 . . . 25.662 15.488 18.515 1 10.8 ? ? ? ? ? ? 326 HOH A O 1 + HETATM 1144 O O . HOH C 3 . . . 4.514 21.426 18.685 1 45.94 ? ? ? ? ? ? 327 HOH A O 1 + HETATM 1145 O O . HOH C 3 . . . 8.081 23.201 17.69 1 30.16 ? ? ? ? ? ? 328 HOH A O 1 + HETATM 1146 O O . HOH C 3 . . . 13.242 29.389 14.924 1 39.93 ? ? ? ? ? ? 329 HOH A O 1 + HETATM 1147 O O . HOH C 3 . . . 10.514 18.772 10.176 1 33.65 ? ? ? ? ? ? 330 HOH A O 1 + HETATM 1148 O O . HOH C 3 . . . 10.555 13.666 26.313 1 32.55 ? ? ? ? ? ? 331 HOH A O 1 + HETATM 1149 O O . HOH C 3 . . . 5.189 16.418 31.375 1 35.78 ? ? ? ? ? ? 332 HOH A O 1 + HETATM 1150 O O . HOH C 3 . . . 0.738 25.633 36.349 1 29 ? ? ? ? ? ? 333 HOH A O 1 + HETATM 1151 O O . HOH C 3 . . . 2.976 28.966 37.321 1 40.14 ? ? ? ? ? ? 334 HOH A O 1 + HETATM 1152 O O . HOH C 3 . . . 6.424 28.75 38.849 1 32.17 ? ? ? ? ? ? 335 HOH A O 1 + HETATM 1153 O O . HOH C 3 . . . 12.503 30.488 31.704 1 41.11 ? ? ? ? ? ? 336 HOH A O 1 + HETATM 1154 O O . HOH C 3 . . . 14.979 30.157 27.559 1 23.78 ? ? ? ? ? ? 337 HOH A O 1 + HETATM 1155 O O . HOH C 3 . . . 17.312 32.981 28.812 1 20.84 ? ? ? ? ? ? 338 HOH A O 1 + HETATM 1156 O O . HOH C 3 . . . 29.473 25.946 34.693 1 29.05 ? ? ? ? ? ? 339 HOH A O 1 + HETATM 1157 O O . HOH C 3 . . . 30.328 23.817 33.494 1 24.17 ? ? ? ? ? ? 340 HOH A O 1 + HETATM 1158 O O . HOH C 3 . . . 31.158 28.144 26.433 1 42.66 ? ? ? ? ? ? 341 HOH A O 1 + HETATM 1159 O O . HOH C 3 . . . 30.276 28.397 16.4 1 21.9 ? ? ? ? ? ? 342 HOH A O 1 + HETATM 1160 O O . HOH C 3 . . . 19.533 23.6 26.857 1 21.12 ? ? ? ? ? ? 343 HOH A O 1 + HETATM 1161 O O . HOH C 3 . . . 17.892 24.675 24.549 1 48.11 ? ? ? ? ? ? 344 HOH A O 1 + HETATM 1162 O O . HOH C 3 . . . 14.211 24.152 25.435 1 21.09 ? ? ? ? ? ? 345 HOH A O 1 + HETATM 1163 O O . HOH C 3 . . . 15.223 27.626 27.056 1 27.16 ? ? ? ? ? ? 346 HOH A O 1 + HETATM 1164 O O . HOH C 3 . . . 3.502 22.911 43.083 1 30.15 ? ? ? ? ? ? 347 HOH A O 1 + HETATM 1165 O O . HOH C 3 . . . 20.61 7.668 40.212 1 49.06 ? ? ? ? ? ? 348 HOH A O 1 + HETATM 1166 O O . HOH C 3 . . . 24.813 2.899 36.403 1 48.98 ? ? ? ? ? ? 349 HOH A O 1 + HETATM 1167 O O . HOH C 3 . . . 29.9 5.163 26.918 1 23.6 ? ? ? ? ? ? 350 HOH A O 1 + HETATM 1168 O O . HOH C 3 . . . 14.333 5.466 42.757 1 22.9 ? ? ? ? ? ? 351 HOH A O 1 + HETATM 1169 O O . HOH C 3 . . . 8.914 5.771 35.515 1 35.92 ? ? ? ? ? ? 352 HOH A O 1 + HETATM 1170 O O . HOH C 3 . . . 14.519 28.906 40.193 1 28.73 ? ? ? ? ? ? 353 HOH A O 1 + HETATM 1171 O O . HOH C 3 . . . 17.573 20.203 47.08 1 37.63 ? ? ? ? ? ? 354 HOH A O 1 + HETATM 1172 O O . HOH C 3 . . . 13.324 32.251 34.152 1 47.79 ? ? ? ? ? ? 355 HOH A O 1 + HETATM 1173 O O . HOH C 3 . . . 12.491 24.84 7.594 1 39.45 ? ? ? ? ? ? 356 HOH A O 1 + HETATM 1174 O O . HOH C 3 . . . 25.066 15.777 15.214 1 27.39 ? ? ? ? ? ? 357 HOH A O 1 + HETATM 1175 O O . HOH C 3 . . . 27.138 17.638 17.834 1 45.12 ? ? ? ? ? ? 358 HOH A O 1 + HETATM 1176 O O . HOH C 3 . . . 27.611 19.792 19.503 1 24.45 ? ? ? ? ? ? 359 HOH A O 1 + HETATM 1177 O O . HOH C 3 . . . 11.358 8.88 19.119 1 24.31 ? ? ? ? ? ? 360 HOH A O 1 + HETATM 1178 O O . HOH C 3 . . . 16.252 27.169 24.557 1 25.4 ? ? ? ? ? ? 361 HOH A O 1 + HETATM 1179 O O . HOH C 3 . . . 22.049 27.87 4.565 1 25.37 ? ? ? ? ? ? 362 HOH A O 1 + HETATM 1180 O O . HOH C 3 . . . 11.533 6.689 34.501 1 29.92 ? ? ? ? ? ? 363 HOH A O 1 + HETATM 1182 O O . HOH C 3 . . . 23.149 9.493 41.173 1 30.1 ? ? ? ? ? ? 365 HOH A O 1 + HETATM 1183 O O . HOH C 3 . . . 21.09 12.171 43.973 1 27.97 ? ? ? ? ? ? 366 HOH A O 1 + HETATM 1184 O O . HOH C 3 . . . 11.884 13.399 42.56 1 23.28 ? ? ? ? ? ? 367 HOH A O 1 + HETATM 1185 O O . HOH C 3 . . . 29.542 17.52 20.025 1 38.32 ? ? ? ? ? ? 368 HOH A O 1 + HETATM 1186 O O . HOH C 3 . . . 31.058 17.427 22.538 1 37.85 ? ? ? ? ? ? 369 HOH A O 1 + HETATM 1187 O O . HOH C 3 . . . 31.928 9.444 23.294 1 46.07 ? ? ? ? ? ? 370 HOH A O 1 + HETATM 1188 O O . HOH C 3 . . . 25.699 10.933 9.557 1 44.12 ? ? ? ? ? ? 371 HOH A O 1 + HETATM 1189 O O . HOH C 3 . . . 26.533 13.428 16.334 1 45.21 ? ? ? ? ? ? 372 HOH A O 1 + HETATM 1190 O O . HOH C 3 . . . 27.078 16.85 13.245 1 39.52 ? ? ? ? ? ? 373 HOH A O 1 + HETATM 1191 O O . HOH C 3 . . . 20.596 32.07 6.807 1 36.38 ? ? ? ? ? ? 374 HOH A O 1 + HETATM 1192 O O . HOH C 3 . . . 17.126 28.421 9.515 1 23.81 ? ? ? ? ? ? 375 HOH A O 1 + HETATM 1193 O O . HOH C 3 . . . 16.626 32.383 11.231 1 20.11 ? ? ? ? ? ? 376 HOH A O 1 + HETATM 1194 O O . HOH C 3 . . . 6.046 30.51 19.639 1 29.02 ? ? ? ? ? ? 377 HOH A O 1 + HETATM 1195 O O . HOH C 3 . . . 9.543 16.072 11.145 1 50.91 ? ? ? ? ? ? 378 HOH A O 1 + HETATM 1196 O O . HOH C 3 . . . 8.174 14.289 20.24 1 54.21 ? ? ? ? ? ? 379 HOH A O 1 + HETATM 1197 O O . HOH C 3 . . . 11.561 10.834 22.873 1 43.23 ? ? ? ? ? ? 380 HOH A O 1 + HETATM 1198 O O . HOH C 3 . . . 5.486 15.385 24.922 1 50.19 ? ? ? ? ? ? 381 HOH A O 1 + HETATM 1199 O O . HOH C 3 . . . 6.038 21.424 43.276 1 46.64 ? ? ? ? ? ? 382 HOH A O 1 + HETATM 1200 O O . HOH C 3 . . . 34.144 19.165 27.284 1 41.41 ? ? ? ? ? ? 383 HOH A O 1 + HETATM 1201 O O . HOH C 3 . . . 16.916 27.142 42.621 1 29.32 ? ? ? ? ? ? 384 HOH A O 1 + HETATM 1202 O O . HOH C 3 . . . 25.509 24.918 41.52 1 32.12 ? ? ? ? ? ? 385 HOH A O 1 + HETATM 1203 O O . HOH C 3 . . . 31.446 7.504 31.389 1 28.93 ? ? ? ? ? ? 386 HOH A O 1 + HETATM 1204 O O . HOH C 3 . . . 18.212 20.893 5.892 1 29.9 ? ? ? ? ? ? 387 HOH A O 1 + HETATM 1205 O O . HOH C 3 . . . 15.148 27.608 7.685 1 30.91 ? ? ? ? ? ? 388 HOH A O 1 + HETATM 1206 O O . HOH C 3 . . . 2.656 23.148 20.117 1 35.98 ? ? ? ? ? ? 389 HOH A O 1 + HETATM 1207 O O . HOH C 3 . . . 3.1 22.69 28.64 1 31.31 ? ? ? ? ? ? 390 HOH A O 1 + HETATM 1208 O O . HOH C 3 . . . 13.699 19.72 21.819 1 26.56 ? ? ? ? ? ? 391 HOH A O 1 + HETATM 1209 O O . HOH C 3 . . . 26.833 28.283 32.272 1 31.48 ? ? ? ? ? ? 392 HOH A O 1 + HETATM 1210 O O . HOH C 3 . . . 20.458 26.214 25.811 1 24.39 ? ? ? ? ? ? 393 HOH A O 1 + HETATM 1211 O O . HOH C 3 . . . 32.304 27.731 18.152 1 41.66 ? ? ? ? ? ? 394 HOH A O 1 + HETATM 1212 O O . HOH C 3 . . . 24.283 13.868 42.687 1 35.59 ? ? ? ? ? ? 395 HOH A O 1 + HETATM 1213 O O . HOH C 3 . . . 11.833 12.657 45.16 1 38.3 ? ? ? ? ? ? 396 HOH A O 1 + HETATM 1214 O O . HOH C 3 . . . 1.988 27.992 43.589 1 33.97 ? ? ? ? ? ? 397 HOH A O 1 + HETATM 1215 O O . HOH C 3 . . . 32.913 22.982 40.176 1 39.26 ? ? ? ? ? ? 398 HOH A O 1 +# diff --git a/test/reconstruct/phenix.cif b/test/reconstruct/phenix.cif new file mode 100644 index 00000000..9d0acafe --- /dev/null +++ b/test/reconstruct/phenix.cif @@ -0,0 +1,10486 @@ +data_RS4223_OE166V_SGS4_2_4_refine +_cell.volume 273829.576 +_cell.length_a 46.184 +_cell.length_b 53.461 +_cell.length_c 113.242 +_cell.angle_beta 101.660 +_cell.angle_gamma 90.000 +_cell.angle_alpha 90.000 +_space_group.name_H-M_alt 'P 1 21 1' +_space_group.name_Hall ' P 2yb' +_space_group.IT_number 4 +_space_group.crystal_system monoclinic +_symmetry.Int_Tables_number 4 +_symmetry.space_group_name_H-M 'P 1 21 1' +_symmetry.space_group_name_Hall ' P 2yb' +_reflns.B_iso_Wilson_estimate 29.34 +_refine.ls_percent_reflns_R_free 4.67 +_refine.pdbx_overall_phase_error 28.0598 +_refine.solvent_model_details 'FLAT BULK SOLVENT MODEL' +_refine.pdbx_ls_cross_valid_method 'FREE R-VALUE' +_refine.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine.ls_R_factor_obs 0.2014 +_refine.B_iso_mean 34.13 +_refine.ls_number_reflns_R_free 1372 +_refine.ls_percent_reflns_obs 98.29 +_refine.ls_R_factor_R_work 0.1991 +_refine.pdbx_solvent_shrinkage_radii 0.9000 +_refine.ls_d_res_high 2.15 +_refine.ls_number_reflns_obs 29367 +_refine.pdbx_ls_sigma_F 1.33 +_refine.ls_number_reflns_R_work 27995 +_refine.ls_d_res_low 34.53 +_refine.pdbx_stereochemistry_target_values 'GeoStd + Monomer Library + CDL v1.2' +_refine.ls_R_factor_R_free 0.2490 +_refine.overall_SU_ML 0.3202 +_refine.pdbx_solvent_vdw_probe_radii 1.1000 +_exptl.method 'X-RAY DIFFRACTION' +loop_ + _space_group_symop.id + _space_group_symop.operation_xyz + 1 x,y,z + 2 -x,y+1/2,-z + +loop_ + _software.pdbx_ordinal + _software.name + _software.version + _software.type + _software.contact_author + _software.contact_author_email + _software.location + _software.classification + _software.citation_id + _software.language + 1 phenix.refine 1.20.1_4487 program 'Paul D. Adams' pdadams@lbl.gov https://www.phenix-online.org/ refinement phenix.refine Python/C++ + 2 Phenix 1.20.1_4487 program 'Paul D. Adams' pdadams@lbl.gov https://www.phenix-online.org/ refinement phenix Python/C++ + +loop_ + _citation.id + _citation.title + _citation.journal_abbrev + _citation.journal_volume + _citation.page_first + _citation.page_last + _citation.year + _citation.journal_id_ASTM + _citation.journal_id_ISSN + _citation.journal_id_CSD + phenix.refine 'Towards automated crystallographic structure refinement with phenix.refine.' 'Acta Crystallogr., Sect. D: Biol. Crystallogr.' 68 352 67 2012 ABCRE6 0907-4449 0766 + phenix 'Macromolecular structure determination using X-rays, neutrons and electrons: recent developments in Phenix' 'Acta Crystallogr., Sect. D: Biol. Crystallogr.' 75 861 877 2019 ABCRE6 0907-4449 0766 + +loop_ + _refine_ls_restr.pdbx_refine_id + _refine_ls_restr.type + _refine_ls_restr.number + _refine_ls_restr.dev_ideal + _refine_ls_restr.weight + _refine_ls_restr.pdbx_restraint_function + 'X-RAY DIFFRACTION' f_bond_d 4923 0.0036 ? ? + 'X-RAY DIFFRACTION' f_angle_d 6702 0.5695 ? ? + 'X-RAY DIFFRACTION' f_chiral_restr 752 0.0429 ? ? + 'X-RAY DIFFRACTION' f_plane_restr 866 0.0042 ? ? + 'X-RAY DIFFRACTION' f_dihedral_angle_d 1739 13.8710 ? ? + +loop_ + _refine_ls_shell.pdbx_refine_id + _refine_ls_shell.d_res_high + _refine_ls_shell.d_res_low + _refine_ls_shell.number_reflns_R_work + _refine_ls_shell.R_factor_R_work + _refine_ls_shell.percent_reflns_obs + _refine_ls_shell.R_factor_R_free + _refine_ls_shell.number_reflns_R_free + 'X-RAY DIFFRACTION' 4.62 34.53 2884 0.1736 98.15 0.1829 144 + 'X-RAY DIFFRACTION' 3.67 4.62 2859 0.1461 99.17 0.2039 124 + 'X-RAY DIFFRACTION' 3.21 3.67 2818 0.1793 98.93 0.2121 144 + 'X-RAY DIFFRACTION' 2.91 3.21 2804 0.1978 99.36 0.2798 132 + 'X-RAY DIFFRACTION' 2.70 2.91 2793 0.2294 98.60 0.2602 166 + 'X-RAY DIFFRACTION' 2.54 2.70 2789 0.2406 98.28 0.3067 121 + 'X-RAY DIFFRACTION' 2.42 2.54 2807 0.2476 98.75 0.3330 118 + 'X-RAY DIFFRACTION' 2.31 2.42 2777 0.2633 98.82 0.3322 147 + 'X-RAY DIFFRACTION' 2.22 2.31 2704 0.2729 97.18 0.3496 159 + 'X-RAY DIFFRACTION' 2.15 2.22 2760 0.2684 95.74 0.3254 117 + +loop_ + _pdbx_refine_tls.id + _pdbx_refine_tls.details + _pdbx_refine_tls.pdbx_refine_id + _pdbx_refine_tls.method + _pdbx_refine_tls.origin_x + _pdbx_refine_tls.origin_y + _pdbx_refine_tls.origin_z + _pdbx_refine_tls.T[1][1] + _pdbx_refine_tls.T[2][2] + _pdbx_refine_tls.T[3][3] + _pdbx_refine_tls.T[1][2] + _pdbx_refine_tls.T[1][3] + _pdbx_refine_tls.T[2][3] + _pdbx_refine_tls.L[1][1] + _pdbx_refine_tls.L[2][2] + _pdbx_refine_tls.L[3][3] + _pdbx_refine_tls.L[1][2] + _pdbx_refine_tls.L[1][3] + _pdbx_refine_tls.L[2][3] + _pdbx_refine_tls.S[1][1] + _pdbx_refine_tls.S[1][2] + _pdbx_refine_tls.S[1][3] + _pdbx_refine_tls.S[2][1] + _pdbx_refine_tls.S[2][2] + _pdbx_refine_tls.S[2][3] + _pdbx_refine_tls.S[3][1] + _pdbx_refine_tls.S[3][2] + _pdbx_refine_tls.S[3][3] + 1 ? 'X-RAY DIFFRACTION' refined -6.80405992064 12.5280012018 -42.2074722252 0.244311772366 0.1954888569 0.26881716404 0.0170290922493 0.00167751897464 0.0160910999747 2.28041997337 2.18579151069 3.7230301659 -0.259300863729 1.5713488839 -0.177562194396 -0.172183270116 -0.0910918487264 0.291567128635 -0.0800373494335 0.0140202094423 0.329126463629 -0.322292877718 -0.268521309981 0.141015089126 + 2 ? 'X-RAY DIFFRACTION' refined 0.525411628013 1.81224888101 -36.4972875846 0.197877954848 0.180774868552 0.242607649601 -0.00475428228712 0.00660858054884 0.00417124689962 2.54170871231 2.69310795274 3.98345929785 -0.697968581505 1.23794374901 0.969635656578 -0.111864298518 -0.0926214318813 0.0166161545023 0.217862402101 0.122425492098 -0.267519257572 0.0343941855511 0.0394488746485 -0.0239135752731 + 3 ? 'X-RAY DIFFRACTION' refined 1.0334072806 -4.46013528069 -43.5745927069 0.187763721847 0.174965283292 0.17685749674 -0.00998329776805 0.0470487725465 0.00445375804771 1.92360366152 1.00551809319 0.832439085004 -0.901017144862 0.847754944167 0.167445435136 -0.0219312712613 0.118510092897 -0.0738385610214 -0.151416544382 -0.0147603719884 0.0238786924465 0.0558821408114 0.025159005576 0.0142328882411 + 4 ? 'X-RAY DIFFRACTION' refined 18.4642217322 -15.7301685332 -38.6362191889 0.267900842759 0.258629086022 0.266528222978 0.0444798240946 -0.0103443277888 -0.00604398855512 3.66829991081 2.65653650877 5.2095458763 0.811100285341 1.12783789314 0.370320666277 0.126701654401 0.0177788605813 -0.161626341976 0.211194314905 0.19717495793 -0.0486643014869 0.52443074447 0.377064597359 -0.21327100671 + 5 ? 'X-RAY DIFFRACTION' refined 16.5790327224 9.45846052099 -13.7662542162 0.169960278118 0.180605013662 0.182171117057 -0.00360760146359 0.0294955214747 -0.00262287199298 1.79731316994 2.02924775193 2.61479677479 0.753188061099 1.11073123388 0.613189797807 -0.0832637789937 0.0611834584699 0.0606676465069 -0.0789746700542 0.0181690835209 -0.0721428409316 -0.214372314849 0.16022321667 0.0475856890181 + 6 ? 'X-RAY DIFFRACTION' refined 10.1429690335 -2.85800901995 -13.306105597 0.215761825425 0.237549115458 0.210140557817 0.00273394763278 0.0410072493766 -0.0114628290303 1.49736381601 1.79431958806 1.49169147043 1.26095482484 1.14007860748 0.88693304586 0.0513562414706 -0.0547235600925 0.0526095348627 0.0793481901282 -0.00806876913301 0.0114227131488 0.0585305697875 -0.0416868280883 -0.0166912574741 + 7 ? 'X-RAY DIFFRACTION' refined -6.596439785 -16.9006202482 -17.4024534549 0.202149796921 0.277006609697 0.185410200525 -0.0778444599923 0.0165623503787 0.00160210023529 3.53280531676 3.2564712732 3.29539838948 0.525238325243 0.643975490141 -0.0828378805986 0.148250886464 -0.199882285705 -0.0684008300086 -0.0150990446974 -0.0704654873381 -0.0160995988551 0.205168324625 -0.29418119919 -0.0603560307036 + +loop_ + _pdbx_refine_tls_group.id + _pdbx_refine_tls_group.refine_tls_id + _pdbx_refine_tls_group.pdbx_refine_id + _pdbx_refine_tls_group.beg_auth_asym_id + _pdbx_refine_tls_group.beg_auth_seq_id + _pdbx_refine_tls_group.beg_label_asym_id + _pdbx_refine_tls_group.beg_label_seq_id + _pdbx_refine_tls_group.end_auth_asym_id + _pdbx_refine_tls_group.end_auth_seq_id + _pdbx_refine_tls_group.end_label_asym_id + _pdbx_refine_tls_group.end_label_seq_id + _pdbx_refine_tls_group.selection + _pdbx_refine_tls_group.selection_details + 1 1 'X-RAY DIFFRACTION' A 1 A 1 A 110 A 110 . "chain 'A' and (resid 1 through 110 )" + 2 2 'X-RAY DIFFRACTION' A 111 A 111 A 155 A 155 . "chain 'A' and (resid 111 through 155 )" + 3 3 'X-RAY DIFFRACTION' A 156 A 156 A 213 A 213 . "chain 'A' and (resid 156 through 213 )" + 4 4 'X-RAY DIFFRACTION' A 214 A 214 A 305 A 305 . "chain 'A' and (resid 214 through 305 )" + 5 5 'X-RAY DIFFRACTION' B 1 C 1 B 139 C 139 . "chain 'B' and (resid 1 through 139 )" + 6 6 'X-RAY DIFFRACTION' B 140 C 140 B 213 C 213 . "chain 'B' and (resid 140 through 213 )" + 7 7 'X-RAY DIFFRACTION' B 214 C 214 B 305 C 305 . "chain 'B' and (resid 214 through 305 )" + +loop_ + _struct_asym.id + A + B + C + D + E + +loop_ + _struct_conn.id + _struct_conn.conn_type_id + _struct_conn.ptnr1_auth_comp_id + _struct_conn.ptnr1_auth_asym_id + _struct_conn.ptnr1_auth_seq_id + _struct_conn.ptnr1_auth_atom_id + _struct_conn.ptnr1_label_comp_id + _struct_conn.ptnr1_label_asym_id + _struct_conn.ptnr1_label_seq_id + _struct_conn.ptnr1_label_atom_id + _struct_conn.ptnr1_role + _struct_conn.ptnr2_auth_comp_id + _struct_conn.ptnr2_auth_asym_id + _struct_conn.ptnr2_auth_seq_id + _struct_conn.ptnr2_auth_atom_id + _struct_conn.ptnr2_label_comp_id + _struct_conn.ptnr2_label_asym_id + _struct_conn.ptnr2_label_seq_id + _struct_conn.ptnr2_label_atom_id + _struct_conn.ptnr2_role + _struct_conn.details + C00001 covale CYS A 145 SG CYS A 145 SG . ZQ8 A 401 C01 ZQ8 B . C01 . www.phenix-online.org/documentation/reference/refinement.html#definition-of-custom-bonds-and-angles + C00002 covale CYS B 145 SG CYS C 145 SG . ZQ8 B 401 C01 ZQ8 D . C01 . www.phenix-online.org/documentation/reference/refinement.html#definition-of-custom-bonds-and-angles + +loop_ + _atom_type.symbol + _atom_type.scat_dispersion_real + _atom_type.scat_dispersion_imag + _atom_type.scat_Cromer_Mann_a1 + _atom_type.scat_Cromer_Mann_a2 + _atom_type.scat_Cromer_Mann_a3 + _atom_type.scat_Cromer_Mann_a4 + _atom_type.scat_Cromer_Mann_b1 + _atom_type.scat_Cromer_Mann_b2 + _atom_type.scat_Cromer_Mann_b3 + _atom_type.scat_Cromer_Mann_b4 + _atom_type.scat_Cromer_Mann_c + _atom_type.scat_source + _atom_type.scat_dispersion_source + C . . 3.54356 2.42580 . . 25.62398 1.50364 . . 0.0 +; +2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: +Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31. +; + . + Cl . . 9.50761 7.44341 . . 1.04373 23.83732 . . 0.0 +; +2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: +Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31. +; + . + S . . 9.55732 6.39887 . . 1.23737 29.19336 . . 0.0 +; +2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: +Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31. +; + . + O . . 4.49882 3.47563 . . 15.80542 1.70748 . . 0.0 +; +2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: +Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31. +; + . + N . . 4.01032 2.96436 . . 19.97189 1.75589 . . 0.0 +; +2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: +Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31. +; + . + Si . . 9.56315 4.39227 . . 1.74258 45.67701 . . 0.0 +; +2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: +Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31. +; + . + +loop_ + _chem_comp.id + ALA + ARG + ASN + ASP + CYS + GLN + GLU + GLY + HIS + HOH + ILE + LEU + LYS + MET + PHE + PRO + SER + THR + TRP + TYR + VAL + ZQ8 + +loop_ + _atom_site.group_PDB + _atom_site.id + _atom_site.label_atom_id + _atom_site.label_alt_id + _atom_site.label_comp_id + _atom_site.auth_asym_id + _atom_site.auth_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.type_symbol + _atom_site.pdbx_formal_charge + _atom_site.label_asym_id + _atom_site.label_entity_id + _atom_site.label_seq_id + _atom_site.pdbx_PDB_model_num + ATOM 1 N . SER A 1 ? 20.81607 -5.02683 -20.78238 1.000 43.61473 N ? A ? 1 1 + ATOM 2 CA . SER A 1 ? 20.70205 -5.94264 -21.91501 1.000 55.29829 C ? A ? 1 1 + ATOM 3 C . SER A 1 ? 19.23790 -6.15179 -22.31278 1.000 50.82754 C ? A ? 1 1 + ATOM 4 O . SER A 1 ? 18.41409 -5.25130 -22.16250 1.000 39.49454 O ? A ? 1 1 + ATOM 5 CB . SER A 1 ? 21.36367 -7.27984 -21.58081 1.000 60.77168 C ? A ? 1 1 + ATOM 6 OG . SER A 1 ? 22.71721 -7.09247 -21.20161 1.000 60.68078 O ? A ? 1 1 + ATOM 7 N . GLY A 2 ? 18.92399 -7.33889 -22.82917 1.000 55.34429 N ? A ? 2 1 + ATOM 8 CA . GLY A 2 ? 17.56318 -7.69709 -23.16857 1.000 43.55877 C ? A ? 2 1 + ATOM 9 C . GLY A 2 ? 17.17167 -7.28858 -24.57826 1.000 51.72300 C ? A ? 2 1 + ATOM 10 O . GLY A 2 ? 17.86882 -6.54076 -25.26957 1.000 56.95661 O ? A ? 2 1 + ATOM 11 N . PHE A 3 ? 16.01689 -7.80060 -25.00877 1.000 49.62877 N ? A ? 3 1 + ATOM 12 CA . PHE A 3 ? 15.49315 -7.50543 -26.33999 1.000 38.11914 C ? A ? 3 1 + ATOM 13 C . PHE A 3 ? 13.97366 -7.46874 -26.27817 1.000 37.34421 C ? A ? 3 1 + ATOM 14 O . PHE A 3 ? 13.34075 -8.47009 -25.93062 1.000 42.89694 O ? A ? 3 1 + ATOM 15 CB . PHE A 3 ? 15.96849 -8.54152 -27.36237 1.000 43.03180 C ? A ? 3 1 + ATOM 16 CG . PHE A 3 ? 15.94903 -8.04456 -28.78059 1.000 37.50808 C ? A ? 3 1 + ATOM 17 CD1 . PHE A 3 ? 16.88351 -7.11496 -29.21381 1.000 38.86950 C ? A ? 3 1 + ATOM 18 CD2 . PHE A 3 ? 14.99839 -8.50142 -29.67919 1.000 37.11264 C ? A ? 3 1 + ATOM 19 CE1 . PHE A 3 ? 16.87182 -6.64949 -30.51292 1.000 35.00543 C ? A ? 3 1 + ATOM 20 CE2 . PHE A 3 ? 14.98016 -8.03895 -30.98352 1.000 34.27562 C ? A ? 3 1 + ATOM 21 CZ . PHE A 3 ? 15.91905 -7.11120 -31.40063 1.000 41.36497 C ? A ? 3 1 + ATOM 22 N . ARG A 4 ? 13.39764 -6.31990 -26.62890 1.000 39.13007 N ? A ? 4 1 + ATOM 23 CA . ARG A 4 ? 11.96230 -6.08502 -26.57695 1.000 32.95960 C ? A ? 4 1 + ATOM 24 C . ARG A 4 ? 11.48849 -5.50854 -27.90306 1.000 40.80568 C ? A ? 4 1 + ATOM 25 O . ARG A 4 ? 12.26395 -4.91894 -28.65839 1.000 43.72849 O ? A ? 4 1 + ATOM 26 CB . ARG A 4 ? 11.59104 -5.10770 -25.45619 1.000 33.68366 C ? A ? 4 1 + ATOM 27 CG . ARG A 4 ? 12.05468 -5.52615 -24.08450 1.000 44.14328 C ? A ? 4 1 + ATOM 28 CD . ARG A 4 ? 11.00840 -6.38554 -23.42993 1.000 45.37745 C ? A ? 4 1 + ATOM 29 NE . ARG A 4 ? 9.69193 -5.78910 -23.60219 1.000 40.48411 N ? A ? 4 1 + ATOM 30 CZ . ARG A 4 ? 8.64234 -6.05805 -22.84026 1.000 49.27604 C ? A ? 4 1 + ATOM 31 NH1 . ARG A 4 ? 8.72515 -6.90249 -21.82408 1.000 41.98216 N ? A ? 4 1 + ATOM 32 NH2 . ARG A 4 ? 7.48240 -5.45950 -23.10111 1.000 53.34474 N ? A ? 4 1 + ATOM 33 N . LYS A 5 ? 10.19478 -5.66762 -28.17473 1.000 36.13425 N ? A ? 5 1 + ATOM 34 CA . LYS A 5 ? 9.56657 -4.98801 -29.30286 1.000 27.96418 C ? A ? 5 1 + ATOM 35 C . LYS A 5 ? 9.38054 -3.52395 -28.92028 1.000 35.17530 C ? A ? 5 1 + ATOM 36 O . LYS A 5 ? 8.61429 -3.20358 -28.00493 1.000 35.67549 O ? A ? 5 1 + ATOM 37 CB . LYS A 5 ? 8.24009 -5.64809 -29.66380 1.000 28.81182 C ? A ? 5 1 + ATOM 38 CG . LYS A 5 ? 7.93440 -5.63694 -31.15161 1.000 39.25206 C ? A ? 5 1 + ATOM 39 CD . LYS A 5 ? 6.56409 -6.23022 -31.44197 1.000 39.34016 C ? A ? 5 1 + ATOM 40 CE . LYS A 5 ? 6.53531 -7.73730 -31.26014 1.000 45.34569 C ? A ? 5 1 + ATOM 41 NZ . LYS A 5 ? 7.33142 -8.43190 -32.30539 1.000 48.27909 N ? A ? 5 1 + ATOM 42 N . MET A 6 ? 10.09677 -2.63746 -29.60455 1.000 26.12734 N ? A ? 6 1 + ATOM 43 CA . MET A 6 ? 10.26510 -1.25500 -29.18005 1.000 26.18505 C ? A ? 6 1 + ATOM 44 C . MET A 6 ? 9.70053 -0.31046 -30.23040 1.000 25.21902 C ? A ? 6 1 + ATOM 45 O . MET A 6 ? 10.01272 -0.43779 -31.41882 1.000 28.92696 O ? A ? 6 1 + ATOM 46 CB . MET A 6 ? 11.74603 -0.95821 -28.93931 1.000 25.00275 C ? A ? 6 1 + ATOM 47 CG . MET A 6 ? 12.04569 0.41872 -28.39905 1.000 30.99128 C ? A ? 6 1 + ATOM 48 SD . MET A 6 ? 13.77060 0.53982 -27.88075 1.000 42.71963 S ? A ? 6 1 + ATOM 49 CE . MET A 6 ? 13.93780 -0.98304 -26.95549 1.000 32.03205 C ? A ? 6 1 + ATOM 50 N . ALA A 7 ? 8.88128 0.63700 -29.79005 1.000 21.73734 N ? A ? 7 1 + ATOM 51 CA . ALA A 7 ? 8.31875 1.65009 -30.66646 1.000 20.58998 C ? A ? 7 1 + ATOM 52 C . ALA A 7 ? 9.10383 2.94887 -30.53516 1.000 22.30663 C ? A ? 7 1 + ATOM 53 O . ALA A 7 ? 9.76592 3.19259 -29.52428 1.000 26.74382 O ? A ? 7 1 + ATOM 54 CB . ALA A 7 ? 6.84446 1.89156 -30.34132 1.000 21.57135 C ? A ? 7 1 + ATOM 55 N . PHE A 8 ? 9.03744 3.77592 -31.57667 1.000 22.18910 N ? A ? 8 1 + ATOM 56 CA . PHE A 8 ? 9.66327 5.08581 -31.51828 1.000 24.07590 C ? A ? 8 1 + ATOM 57 C . PHE A 8 ? 8.91955 5.97613 -30.52699 1.000 22.88053 C ? A ? 8 1 + ATOM 58 O . PHE A 8 ? 7.72200 5.78921 -30.29144 1.000 22.81987 O ? A ? 8 1 + ATOM 59 CB . PHE A 8 ? 9.65869 5.76095 -32.88800 1.000 25.22823 C ? A ? 8 1 + ATOM 60 CG . PHE A 8 ? 10.54782 5.10676 -33.89737 1.000 20.87662 C ? A ? 8 1 + ATOM 61 CD1 . PHE A 8 ? 11.90130 5.39635 -33.94364 1.000 30.53326 C ? A ? 8 1 + ATOM 62 CD2 . PHE A 8 ? 10.02515 4.21583 -34.81629 1.000 25.66859 C ? A ? 8 1 + ATOM 63 CE1 . PHE A 8 ? 12.71755 4.79444 -34.88333 1.000 32.03301 C ? A ? 8 1 + ATOM 64 CE2 . PHE A 8 ? 10.83167 3.61480 -35.75367 1.000 26.29071 C ? A ? 8 1 + ATOM 65 CZ . PHE A 8 ? 12.18172 3.90382 -35.78834 1.000 28.97642 C ? A ? 8 1 + ATOM 66 N . PRO A 9 ? 9.60349 6.95480 -29.93711 1.000 22.23869 N ? A ? 9 1 + ATOM 67 CA . PRO A 9 ? 8.88861 7.97634 -29.16202 1.000 27.44300 C ? A ? 9 1 + ATOM 68 C . PRO A 9 ? 7.86647 8.68100 -30.04554 1.000 26.19537 C ? A ? 9 1 + ATOM 69 O . PRO A 9 ? 8.16132 9.06756 -31.17809 1.000 23.01180 O ? A ? 9 1 + ATOM 70 CB . PRO A 9 ? 10.00502 8.92226 -28.70240 1.000 28.18471 C ? A ? 9 1 + ATOM 71 CG . PRO A 9 ? 11.26628 8.11745 -28.80843 1.000 27.29041 C ? A ? 9 1 + ATOM 72 CD . PRO A 9 ? 11.05703 7.19383 -29.96447 1.000 27.26262 C ? A ? 9 1 + ATOM 73 N . SER A 10 ? 6.65083 8.82937 -29.52485 1.000 22.33515 N ? A ? 10 1 + ATOM 74 CA . SER A 10 ? 5.51220 9.27457 -30.31447 1.000 22.18861 C ? A ? 10 1 + ATOM 75 C . SER A 10 ? 5.19066 10.75305 -30.13163 1.000 23.41188 C ? A ? 10 1 + ATOM 76 O . SER A 10 ? 4.17853 11.21986 -30.66288 1.000 21.10269 O ? A ? 10 1 + ATOM 77 CB . SER A 10 ? 4.28511 8.43392 -29.96596 1.000 20.62088 C ? A ? 10 1 + ATOM 78 OG . SER A 10 ? 3.92612 8.61112 -28.60949 1.000 21.11712 O ? A ? 10 1 + ATOM 79 N . GLY A 11 ? 6.02195 11.49540 -29.39501 1.000 25.64150 N ? A ? 11 1 + ATOM 80 CA . GLY A 11 ? 5.68943 12.87747 -29.08108 1.000 22.39820 C ? A ? 11 1 + ATOM 81 C . GLY A 11 ? 5.49436 13.74249 -30.31180 1.000 25.83647 C ? A ? 11 1 + ATOM 82 O . GLY A 11 ? 4.54045 14.52000 -30.38827 1.000 25.69297 O ? A ? 11 1 + ATOM 83 N . LYS A 12 ? 6.39099 13.61547 -31.29353 1.000 22.75232 N ? A ? 12 1 + ATOM 84 CA . LYS A 12 ? 6.29002 14.43060 -32.50019 1.000 28.97070 C ? A ? 12 1 + ATOM 85 C . LYS A 12 ? 5.01013 14.14257 -33.27857 1.000 29.13540 C ? A ? 12 1 + ATOM 86 O . LYS A 12 ? 4.49703 15.02878 -33.97018 1.000 30.05462 O ? A ? 12 1 + ATOM 87 CB . LYS A 12 ? 7.51581 14.20292 -33.38503 1.000 31.58816 C ? A ? 12 1 + ATOM 88 CG . LYS A 12 ? 8.76883 14.88550 -32.88488 1.000 29.94536 C ? A ? 12 1 + ATOM 89 CD . LYS A 12 ? 9.99787 14.43117 -33.64975 1.000 38.57947 C ? A ? 12 1 + ATOM 90 CE . LYS A 12 ? 11.07331 15.50080 -33.60287 1.000 53.71030 C ? A ? 12 1 + ATOM 91 NZ . LYS A 12 ? 11.05906 16.22731 -32.29755 1.000 48.75055 N ? A ? 12 1 + ATOM 92 N . VAL A 13 ? 4.47666 12.92557 -33.17715 1.000 25.14327 N ? A ? 13 1 + ATOM 93 CA . VAL A 13 ? 3.25278 12.58819 -33.89556 1.000 29.15475 C ? A ? 13 1 + ATOM 94 C . VAL A 13 ? 2.00496 12.94508 -33.09010 1.000 24.42048 C ? A ? 13 1 + ATOM 95 O . VAL A 13 ? 0.97652 13.29538 -33.67673 1.000 20.88271 O ? A ? 13 1 + ATOM 96 CB . VAL A 13 ? 3.25655 11.09806 -34.28357 1.000 26.05196 C ? A ? 13 1 + ATOM 97 CG1 . VAL A 13 ? 1.98135 10.73406 -35.04227 1.000 19.62505 C ? A ? 13 1 + ATOM 98 CG2 . VAL A 13 ? 4.48525 10.77685 -35.11879 1.000 17.78752 C ? A ? 13 1 + ATOM 99 N . GLU A 14 ? 2.07373 12.86361 -31.75565 1.000 22.69379 N ? A ? 14 1 + ATOM 100 CA . GLU A 14 ? 0.91418 13.17948 -30.92315 1.000 23.36844 C ? A ? 14 1 + ATOM 101 C . GLU A 14 ? 0.35257 14.56229 -31.23893 1.000 28.22876 C ? A ? 14 1 + ATOM 102 O . GLU A 14 ? -0.86866 14.74899 -31.29517 1.000 24.79793 O ? A ? 14 1 + ATOM 103 CB . GLU A 14 ? 1.28483 13.08621 -29.44102 1.000 23.07079 C ? A ? 14 1 + ATOM 104 CG . GLU A 14 ? 1.57080 11.67770 -28.94952 1.000 25.54011 C ? A ? 14 1 + ATOM 105 CD . GLU A 14 ? 2.03054 11.64619 -27.50238 1.000 26.57635 C ? A ? 14 1 + ATOM 106 OE1 . GLU A 14 ? 1.35041 12.23924 -26.64052 1.000 35.47474 O ? A ? 14 1 + ATOM 107 OE2 . GLU A 14 ? 3.08247 11.03666 -27.22519 1.000 28.83978 O ? A ? 14 1 + ATOM 108 N . GLY A 15 ? 1.22721 15.53844 -31.46841 1.000 26.87512 N ? A ? 15 1 + ATOM 109 CA . GLY A 15 ? 0.79765 16.89166 -31.77033 1.000 24.39180 C ? A ? 15 1 + ATOM 110 C . GLY A 15 ? 0.17693 17.08500 -33.13607 1.000 28.95482 C ? A ? 15 1 + ATOM 111 O . GLY A 15 ? -0.18956 18.21419 -33.47809 1.000 26.52493 O ? A ? 15 1 + ATOM 112 N . CYS A 16 ? 0.04682 16.01916 -33.92686 1.000 24.93931 N ? A ? 16 1 + ATOM 113 CA . CYS A 16 ? -0.54331 16.10542 -35.25290 1.000 23.27064 C ? A ? 16 1 + ATOM 114 C . CYS A 16 ? -1.90310 15.43201 -35.36002 1.000 24.09075 C ? A ? 16 1 + ATOM 115 O . CYS A 16 ? -2.53158 15.51575 -36.42058 1.000 27.91570 O ? A ? 16 1 + ATOM 116 CB . CYS A 16 ? 0.39528 15.48392 -36.29688 1.000 24.44694 C ? A ? 16 1 + ATOM 117 SG . CYS A 16 ? 2.05073 16.19058 -36.36952 1.000 29.20229 S ? A ? 16 1 + ATOM 118 N . MET A 17 ? -2.37011 14.76347 -34.31058 1.000 27.76956 N ? A ? 17 1 + ATOM 119 CA . MET A 17 ? -3.60850 13.99918 -34.37693 1.000 22.76814 C ? A ? 17 1 + ATOM 120 C . MET A 17 ? -4.78955 14.90436 -34.05033 1.000 24.68455 C ? A ? 17 1 + ATOM 121 O . MET A 17 ? -4.80870 15.56120 -33.00393 1.000 26.03005 O ? A ? 17 1 + ATOM 122 CB . MET A 17 ? -3.56822 12.80317 -33.42489 1.000 21.65085 C ? A ? 17 1 + ATOM 123 CG . MET A 17 ? -2.43638 11.82641 -33.69517 1.000 22.25951 C ? A ? 17 1 + ATOM 124 SD . MET A 17 ? -2.27898 11.33893 -35.42599 1.000 24.60665 S ? A ? 17 1 + ATOM 125 CE . MET A 17 ? -3.90689 10.65512 -35.75893 1.000 18.81389 C ? A ? 17 1 + ATOM 126 N . VAL A 18 ? -5.76981 14.93262 -34.94892 1.000 21.99944 N ? A ? 18 1 + ATOM 127 CA . VAL A 18 ? -7.00691 15.67472 -34.74603 1.000 26.39352 C ? A ? 18 1 + ATOM 128 C . VAL A 18 ? -8.18078 14.72406 -34.93060 1.000 24.28286 C ? A ? 18 1 + ATOM 129 O . VAL A 18 ? -8.00568 13.56470 -35.32305 1.000 22.40621 O ? A ? 18 1 + ATOM 130 CB . VAL A 18 ? -7.11571 16.87079 -35.71025 1.000 24.28695 C ? A ? 18 1 + ATOM 131 CG1 . VAL A 18 ? -5.95113 17.82517 -35.51761 1.000 24.60153 C ? A ? 18 1 + ATOM 132 CG2 . VAL A 18 ? -7.17437 16.38351 -37.14963 1.000 23.21487 C ? A ? 18 1 + ATOM 133 N . GLN A 19 ? -9.38307 15.21146 -34.65315 1.000 27.75701 N ? A ? 19 1 + ATOM 134 CA . GLN A 19 ? -10.60648 14.44413 -34.82310 1.000 31.84298 C ? A ? 19 1 + ATOM 135 C . GLN A 19 ? -11.37815 14.99268 -36.01301 1.000 36.14273 C ? A ? 19 1 + ATOM 136 O . GLN A 19 ? -11.59016 16.20591 -36.11355 1.000 35.46274 O ? A ? 19 1 + ATOM 137 CB . GLN A 19 ? -11.46755 14.50462 -33.56492 1.000 28.32129 C ? A ? 19 1 + ATOM 138 CG . GLN A 19 ? -12.86427 13.96333 -33.76736 1.000 34.41740 C ? A ? 19 1 + ATOM 139 CD . GLN A 19 ? -13.78307 14.31356 -32.62263 1.000 38.10286 C ? A ? 19 1 + ATOM 140 OE1 . GLN A 19 ? -13.77170 13.65944 -31.58283 1.000 46.09903 O ? A ? 19 1 + ATOM 141 NE2 . GLN A 19 ? -14.58529 15.35711 -32.80520 1.000 52.67804 N ? A ? 19 1 + ATOM 142 N . VAL A 20 ? -11.79296 14.10503 -36.91062 1.000 25.69373 N ? A ? 20 1 + ATOM 143 CA . VAL A 20 ? -12.50893 14.49304 -38.11865 1.000 29.96999 C ? A ? 20 1 + ATOM 144 C . VAL A 20 ? -13.87862 13.83267 -38.09771 1.000 35.20756 C ? A ? 20 1 + ATOM 145 O . VAL A 20 ? -13.98290 12.59932 -38.07607 1.000 32.40401 O ? A ? 20 1 + ATOM 146 CB . VAL A 20 ? -11.73565 14.11516 -39.38913 1.000 24.57074 C ? A ? 20 1 + ATOM 147 CG1 . VAL A 20 ? -12.42914 14.69338 -40.60852 1.000 28.15594 C ? A ? 20 1 + ATOM 148 CG2 . VAL A 20 ? -10.30573 14.61451 -39.29688 1.000 23.51745 C ? A ? 20 1 + ATOM 149 N . THR A 21 ? -14.92483 14.65142 -38.11020 1.000 32.62137 N ? A ? 21 1 + ATOM 150 CA . THR A 21 ? -16.29708 14.17345 -38.12639 1.000 31.15881 C ? A ? 21 1 + ATOM 151 C . THR A 21 ? -16.98360 14.69615 -39.37853 1.000 43.17660 C ? A ? 21 1 + ATOM 152 O . THR A 21 ? -16.88793 15.88701 -39.69604 1.000 41.45175 O ? A ? 21 1 + ATOM 153 CB . THR A 21 ? -17.05314 14.61517 -36.86969 1.000 33.43695 C ? A ? 21 1 + ATOM 154 OG1 . THR A 21 ? -16.37063 14.12602 -35.71027 1.000 38.12169 O ? A ? 21 1 + ATOM 155 CG2 . THR A 21 ? -18.46735 14.05880 -36.87337 1.000 35.46470 C ? A ? 21 1 + ATOM 156 N . CYS A 22 ? -17.65889 13.80035 -40.09504 1.000 35.56462 N ? A ? 22 1 + ATOM 157 CA . CYS A 22 ? -18.43998 14.15412 -41.27734 1.000 41.15435 C ? A ? 22 1 + ATOM 158 C . CYS A 22 ? -19.81641 13.52277 -41.10664 1.000 44.96854 C ? A ? 22 1 + ATOM 159 O . CYS A 22 ? -20.02900 12.35852 -41.45569 1.000 47.10641 O ? A ? 22 1 + ATOM 160 CB . CYS A 22 ? -17.76037 13.69485 -42.55343 1.000 39.34361 C ? A ? 22 1 + ATOM 161 SG . CYS A 22 ? -18.66190 14.18834 -44.02601 1.000 52.10412 S ? A ? 22 1 + ATOM 162 N . GLY A 23 ? -20.74884 14.29912 -40.56681 1.000 47.63376 N ? A ? 23 1 + ATOM 163 CA . GLY A 23 ? -22.07883 13.79977 -40.30011 1.000 44.35675 C ? A ? 23 1 + ATOM 164 C . GLY A 23 ? -22.10156 12.83729 -39.13389 1.000 49.99624 C ? A ? 23 1 + ATOM 165 O . GLY A 23 ? -21.91428 13.23870 -37.98195 1.000 54.89803 O ? A ? 23 1 + ATOM 166 N . THR A 24 ? -22.31651 11.55697 -39.42414 1.000 50.29040 N ? A ? 24 1 + ATOM 167 CA . THR A 24 ? -22.42688 10.53533 -38.39455 1.000 53.74192 C ? A ? 24 1 + ATOM 168 C . THR A 24 ? -21.13133 9.76681 -38.16416 1.000 55.69051 C ? A ? 24 1 + ATOM 169 O . THR A 24 ? -21.03619 9.02856 -37.17824 1.000 55.54704 O ? A ? 24 1 + ATOM 170 CB . THR A 24 ? -23.54627 9.54896 -38.75328 1.000 55.68431 C ? A ? 24 1 + ATOM 171 OG1 . THR A 24 ? -23.56854 8.47745 -37.80246 1.000 64.84946 O ? A ? 24 1 + ATOM 172 CG2 . THR A 24 ? -23.33220 8.98355 -40.15095 1.000 63.54044 C ? A ? 24 1 + ATOM 173 N . THR A 25 ? -20.13760 9.92299 -39.03245 1.000 48.33058 N ? A ? 25 1 + ATOM 174 CA . THR A 25 ? -18.88971 9.17718 -38.93881 1.000 48.61737 C ? A ? 25 1 + ATOM 175 C . THR A 25 ? -17.79100 10.07336 -38.38206 1.000 46.31081 C ? A ? 25 1 + ATOM 176 O . THR A 25 ? -17.59864 11.19761 -38.85740 1.000 41.45476 O ? A ? 25 1 + ATOM 177 CB . THR A 25 ? -18.48421 8.62736 -40.30883 1.000 42.03543 C ? A ? 25 1 + ATOM 178 OG1 . THR A 25 ? -19.41617 7.61675 -40.71490 1.000 53.12299 O ? A ? 25 1 + ATOM 179 CG2 . THR A 25 ? -17.08067 8.03488 -40.26478 1.000 35.57015 C ? A ? 25 1 + ATOM 180 N . THR A 26 ? -17.08033 9.57673 -37.37168 1.000 38.41120 N ? A ? 26 1 + ATOM 181 CA . THR A 26 ? -15.94183 10.27982 -36.79760 1.000 41.24206 C ? A ? 26 1 + ATOM 182 C . THR A 26 ? -14.73070 9.35827 -36.80334 1.000 33.95292 C ? A ? 26 1 + ATOM 183 O . THR A 26 ? -14.82970 8.19082 -36.41053 1.000 34.53699 O ? A ? 26 1 + ATOM 184 CB . THR A 26 ? -16.23734 10.77097 -35.37075 1.000 41.48608 C ? A ? 26 1 + ATOM 185 OG1 . THR A 26 ? -15.03107 11.26011 -34.76871 1.000 48.54314 O ? A ? 26 1 + ATOM 186 CG2 . THR A 26 ? -16.81361 9.65158 -34.50900 1.000 46.43685 C ? A ? 26 1 + ATOM 187 N . LEU A 27 ? -13.59843 9.88035 -37.26629 1.000 26.10609 N ? A ? 27 1 + ATOM 188 CA . LEU A 27 ? -12.33253 9.15622 -37.24663 1.000 30.54374 C ? A ? 27 1 + ATOM 189 C . LEU A 27 ? -11.21394 10.15732 -36.96943 1.000 28.01173 C ? A ? 27 1 + ATOM 190 O . LEU A 27 ? -11.46520 11.32382 -36.65322 1.000 30.60159 O ? A ? 27 1 + ATOM 191 CB . LEU A 27 ? -12.12551 8.37539 -38.55323 1.000 22.85636 C ? A ? 27 1 + ATOM 192 CG . LEU A 27 ? -12.51800 8.99548 -39.89705 1.000 25.08625 C ? A ? 27 1 + ATOM 193 CD1 . LEU A 27 ? -11.65204 10.19394 -40.25651 1.000 25.21253 C ? A ? 27 1 + ATOM 194 CD2 . LEU A 27 ? -12.44595 7.94198 -40.99475 1.000 23.29792 C ? A ? 27 1 + ATOM 195 N . ASN A 28 ? -9.97383 9.70004 -37.09425 1.000 24.81779 N ? A ? 28 1 + ATOM 196 CA . ASN A 28 ? -8.80428 10.50728 -36.78393 1.000 32.42205 C ? A ? 28 1 + ATOM 197 C . ASN A 28 ? -8.21002 11.09673 -38.05770 1.000 23.33433 C ? A ? 28 1 + ATOM 198 O . ASN A 28 ? -8.34067 10.53157 -39.14643 1.000 23.33647 O ? A ? 28 1 + ATOM 199 CB . ASN A 28 ? -7.74123 9.67488 -36.05615 1.000 29.40400 C ? A ? 28 1 + ATOM 200 CG . ASN A 28 ? -8.29475 8.93778 -34.84924 1.000 25.70073 C ? A ? 28 1 + ATOM 201 OD1 . ASN A 28 ? -8.44133 9.51233 -33.77096 1.000 30.21730 O ? A ? 28 1 + ATOM 202 ND2 . ASN A 28 ? -8.59893 7.65633 -35.02474 1.000 21.42534 N ? A ? 28 1 + ATOM 203 N . GLY A 29 ? -7.54987 12.24565 -37.90645 1.000 22.52543 N ? A ? 29 1 + ATOM 204 CA . GLY A 29 ? -6.88097 12.88621 -39.01397 1.000 24.27649 C ? A ? 29 1 + ATOM 205 C . GLY A 29 ? -5.47724 13.31861 -38.62775 1.000 27.74189 C ? A ? 29 1 + ATOM 206 O . GLY A 29 ? -5.15365 13.48109 -37.45174 1.000 24.16446 O ? A ? 29 1 + ATOM 207 N . LEU A 30 ? -4.64382 13.50175 -39.65048 1.000 23.44767 N ? A ? 30 1 + ATOM 208 CA . LEU A 30 ? -3.25054 13.90590 -39.48233 1.000 26.48778 C ? A ? 30 1 + ATOM 209 C . LEU A 30 ? -3.10352 15.35727 -39.91760 1.000 20.50690 C ? A ? 30 1 + ATOM 210 O . LEU A 30 ? -3.29361 15.67313 -41.09568 1.000 22.10088 O ? A ? 30 1 + ATOM 211 CB . LEU A 30 ? -2.31597 13.00977 -40.29566 1.000 17.76967 C ? A ? 30 1 + ATOM 212 CG . LEU A 30 ? -0.81656 13.20478 -40.05915 1.000 21.39151 C ? A ? 30 1 + ATOM 213 CD1 . LEU A 30 ? -0.49274 12.94291 -38.60325 1.000 20.40128 C ? A ? 30 1 + ATOM 214 CD2 . LEU A 30 ? 0.01304 12.29448 -40.95614 1.000 17.47611 C ? A ? 30 1 + ATOM 215 N . TRP A 31 ? -2.75170 16.23178 -38.97591 1.000 25.79581 N ? A ? 31 1 + ATOM 216 CA . TRP A 31 ? -2.69347 17.67496 -39.21886 1.000 21.94469 C ? A ? 31 1 + ATOM 217 C . TRP A 31 ? -1.23587 18.08872 -39.40821 1.000 24.00793 C ? A ? 31 1 + ATOM 218 O . TRP A 31 ? -0.48665 18.23397 -38.43896 1.000 27.20314 O ? A ? 31 1 + ATOM 219 CB . TRP A 31 ? -3.34666 18.43624 -38.07059 1.000 24.65467 C ? A ? 31 1 + ATOM 220 CG . TRP A 31 ? -3.44289 19.92549 -38.27440 1.000 27.96167 C ? A ? 31 1 + ATOM 221 CD1 . TRP A 31 ? -3.41794 20.60565 -39.46070 1.000 25.67158 C ? A ? 31 1 + ATOM 222 CD2 . TRP A 31 ? -3.57887 20.91413 -37.24882 1.000 27.64685 C ? A ? 31 1 + ATOM 223 NE1 . TRP A 31 ? -3.53290 21.96045 -39.23278 1.000 27.67374 N ? A ? 31 1 + ATOM 224 CE2 . TRP A 31 ? -3.63281 22.17365 -37.88231 1.000 28.31819 C ? A ? 31 1 + ATOM 225 CE3 . TRP A 31 ? -3.66035 20.85629 -35.85349 1.000 27.10299 C ? A ? 31 1 + ATOM 226 CZ2 . TRP A 31 ? -3.76595 23.36214 -37.16691 1.000 30.44720 C ? A ? 31 1 + ATOM 227 CZ3 . TRP A 31 ? -3.79169 22.03921 -35.14559 1.000 34.87929 C ? A ? 31 1 + ATOM 228 CH2 . TRP A 31 ? -3.84229 23.27344 -35.80334 1.000 30.84176 C ? A ? 31 1 + ATOM 229 N . LEU A 32 ? -0.84175 18.28157 -40.66427 1.000 22.33656 N ? A ? 32 1 + ATOM 230 CA . LEU A 32 ? 0.49283 18.72768 -41.03554 1.000 22.96769 C ? A ? 32 1 + ATOM 231 C . LEU A 32 ? 0.35793 19.98961 -41.87270 1.000 27.29670 C ? A ? 32 1 + ATOM 232 O . LEU A 32 ? -0.37614 20.00037 -42.86776 1.000 27.82569 O ? A ? 32 1 + ATOM 233 CB . LEU A 32 ? 1.23688 17.63985 -41.81823 1.000 29.35629 C ? A ? 32 1 + ATOM 234 CG . LEU A 32 ? 1.41352 16.27165 -41.15168 1.000 21.05814 C ? A ? 32 1 + ATOM 235 CD1 . LEU A 32 ? 1.86293 15.24344 -42.17281 1.000 21.80698 C ? A ? 32 1 + ATOM 236 CD2 . LEU A 32 ? 2.40404 16.35135 -39.99959 1.000 25.76052 C ? A ? 32 1 + ATOM 237 N . ASP A 33 ? 1.06262 21.04539 -41.46581 1.000 30.14151 N ? A ? 33 1 + ATOM 238 CA . ASP A 33 ? 0.93972 22.37418 -42.07785 1.000 32.55042 C ? A ? 33 1 + ATOM 239 C . ASP A 33 ? -0.54164 22.76211 -42.04201 1.000 36.37687 C ? A ? 33 1 + ATOM 240 O . ASP A 33 ? -1.17952 22.60662 -40.99095 1.000 31.25772 O ? A ? 33 1 + ATOM 241 CB . ASP A 33 ? 1.58694 22.35162 -43.44798 1.000 33.75760 C ? A ? 33 1 + ATOM 242 CG . ASP A 33 ? 3.08225 21.99023 -43.39305 1.000 41.39600 C ? A ? 33 1 + ATOM 243 OD1 . ASP A 33 ? 3.81941 22.65063 -42.61782 1.000 44.57455 O ? A ? 33 1 + ATOM 244 OD2 . ASP A 33 ? 3.51711 21.04051 -44.10420 1.000 47.55788 O ? A ? 33 1 + ATOM 245 N . ASP A 34 ? -1.12969 23.26096 -43.12971 1.000 31.23317 N ? A ? 34 1 + ATOM 246 CA . ASP A 34 ? -2.53981 23.64101 -43.14846 1.000 37.95336 C ? A ? 34 1 + ATOM 247 C . ASP A 34 ? -3.42108 22.58029 -43.80525 1.000 36.49565 C ? A ? 34 1 + ATOM 248 O . ASP A 34 ? -4.43400 22.91046 -44.43389 1.000 36.92422 O ? A ? 34 1 + ATOM 249 CB . ASP A 34 ? -2.71189 24.97546 -43.86712 1.000 33.14962 C ? A ? 34 1 + ATOM 250 CG . ASP A 34 ? -2.18413 24.93273 -45.29289 1.000 46.44055 C ? A ? 34 1 + ATOM 251 OD1 . ASP A 34 ? -1.63717 23.87961 -45.68912 1.000 42.68406 O ? A ? 34 1 + ATOM 252 OD2 . ASP A 34 ? -2.31976 25.94084 -46.01335 1.000 34.77950 O ? A ? 34 1 + ATOM 253 N . VAL A 35 ? -3.03025 21.31427 -43.71651 1.000 29.96942 N ? A ? 35 1 + ATOM 254 CA . VAL A 35 ? -3.75268 20.22451 -44.35663 1.000 25.83483 C ? A ? 35 1 + ATOM 255 C . VAL A 35 ? -3.99312 19.13512 -43.32476 1.000 27.26600 C ? A ? 35 1 + ATOM 256 O . VAL A 35 ? -3.11171 18.82704 -42.51423 1.000 26.20726 O ? A ? 35 1 + ATOM 257 CB . VAL A 35 ? -2.98476 19.66502 -45.57489 1.000 26.81874 C ? A ? 35 1 + ATOM 258 CG1 . VAL A 35 ? -3.71731 18.46386 -46.17255 1.000 25.32242 C ? A ? 35 1 + ATOM 259 CG2 . VAL A 35 ? -2.79246 20.74600 -46.62432 1.000 30.35071 C ? A ? 35 1 + ATOM 260 N . VAL A 36 ? -5.19137 18.56127 -43.34926 1.000 23.70345 N ? A ? 36 1 + ATOM 261 CA . VAL A 36 ? -5.54801 17.42530 -42.51137 1.000 27.80235 C ? A ? 36 1 + ATOM 262 C . VAL A 36 ? -5.79403 16.23214 -43.42286 1.000 25.43364 C ? A ? 36 1 + ATOM 263 O . VAL A 36 ? -6.58246 16.32130 -44.37095 1.000 24.24885 O ? A ? 36 1 + ATOM 264 CB . VAL A 36 ? -6.78140 17.73043 -41.64426 1.000 31.32975 C ? A ? 36 1 + ATOM 265 CG1 . VAL A 36 ? -7.19185 16.50137 -40.84837 1.000 23.05521 C ? A ? 36 1 + ATOM 266 CG2 . VAL A 36 ? -6.49993 18.90711 -40.71414 1.000 24.56339 C ? A ? 36 1 + ATOM 267 N . TYR A 37 ? -5.10257 15.12874 -43.14889 1.000 26.50022 N ? A ? 37 1 + ATOM 268 CA . TYR A 37 ? -5.22824 13.89691 -43.91708 1.000 21.13926 C ? A ? 37 1 + ATOM 269 C . TYR A 37 ? -6.04363 12.89317 -43.11301 1.000 22.51271 C ? A ? 37 1 + ATOM 270 O . TYR A 37 ? -5.78127 12.69234 -41.92387 1.000 23.12746 O ? A ? 37 1 + ATOM 271 CB . TYR A 37 ? -3.85359 13.30657 -44.24318 1.000 19.82951 C ? A ? 37 1 + ATOM 272 CG . TYR A 37 ? -2.89727 14.25984 -44.93101 1.000 24.57770 C ? A ? 37 1 + ATOM 273 CD1 . TYR A 37 ? -2.12488 15.15592 -44.19759 1.000 22.73742 C ? A ? 37 1 + ATOM 274 CD2 . TYR A 37 ? -2.75191 14.25109 -46.31172 1.000 26.28115 C ? A ? 37 1 + ATOM 275 CE1 . TYR A 37 ? -1.24594 16.02326 -44.82259 1.000 20.66129 C ? A ? 37 1 + ATOM 276 CE2 . TYR A 37 ? -1.87469 15.11327 -46.94365 1.000 24.85340 C ? A ? 37 1 + ATOM 277 CZ . TYR A 37 ? -1.12484 15.99695 -46.19522 1.000 27.39667 C ? A ? 37 1 + ATOM 278 OH . TYR A 37 ? -0.25247 16.85667 -46.82860 1.000 30.31150 O ? A ? 37 1 + ATOM 279 N . CYS A 38 ? -7.02063 12.26691 -43.76056 1.000 23.52631 N ? A ? 38 1 + ATOM 280 CA . CYS A 38 ? -7.86233 11.25993 -43.12149 1.000 23.18531 C ? A ? 38 1 + ATOM 281 C . CYS A 38 ? -8.34868 10.29549 -44.19455 1.000 20.90221 C ? A ? 38 1 + ATOM 282 O . CYS A 38 ? -8.27940 10.59965 -45.38605 1.000 22.23856 O ? A ? 38 1 + ATOM 283 CB . CYS A 38 ? -9.04988 11.90451 -42.39279 1.000 20.18524 C ? A ? 38 1 + ATOM 284 SG . CYS A 38 ? -10.27419 12.67885 -43.47788 1.000 25.08306 S ? A ? 38 1 + ATOM 285 N . PRO A 39 ? -8.82495 9.11036 -43.79832 1.000 23.64784 N ? A ? 39 1 + ATOM 286 CA . PRO A 39 ? -9.40631 8.19522 -44.79074 1.000 26.78096 C ? A ? 39 1 + ATOM 287 C . PRO A 39 ? -10.66007 8.78437 -45.41817 1.000 23.55179 C ? A ? 39 1 + ATOM 288 O . PRO A 39 ? -11.45370 9.46136 -44.76115 1.000 25.32797 O ? A ? 39 1 + ATOM 289 CB . PRO A 39 ? -9.73127 6.94037 -43.97055 1.000 21.96958 C ? A ? 39 1 + ATOM 290 CG . PRO A 39 ? -8.85001 7.02381 -42.77724 1.000 18.75904 C ? A ? 39 1 + ATOM 291 CD . PRO A 39 ? -8.71341 8.48330 -42.47313 1.000 22.76147 C ? A ? 39 1 + ATOM 292 N . ARG A 40 ? -10.84010 8.50878 -46.71099 1.000 22.06189 N ? A ? 40 1 + ATOM 293 CA . ARG A 40 ? -11.92387 9.13670 -47.45574 1.000 23.89559 C ? A ? 40 1 + ATOM 294 C . ARG A 40 ? -13.29576 8.56546 -47.11445 1.000 29.21665 C ? A ? 40 1 + ATOM 295 O . ARG A 40 ? -14.30591 9.19409 -47.44317 1.000 24.91269 O ? A ? 40 1 + ATOM 296 CB . ARG A 40 ? -11.67725 9.01772 -48.96458 1.000 23.55211 C ? A ? 40 1 + ATOM 297 CG . ARG A 40 ? -11.83632 7.62158 -49.53877 1.000 22.65797 C ? A ? 40 1 + ATOM 298 CD . ARG A 40 ? -11.73660 7.64238 -51.05956 1.000 23.14460 C ? A ? 40 1 + ATOM 299 NE . ARG A 40 ? -11.67419 6.30359 -51.63595 1.000 23.42666 N ? A ? 40 1 + ATOM 300 CZ . ARG A 40 ? -11.61319 6.05301 -52.93712 1.000 25.08995 C ? A ? 40 1 + ATOM 301 NH1 . ARG A 40 ? -11.60417 7.03154 -53.82997 1.000 24.73723 N ? A ? 40 1 + ATOM 302 NH2 . ARG A 40 ? -11.56497 4.78989 -53.35364 1.000 24.65396 N ? A ? 40 1 + ATOM 303 N . HIS A 41 ? -13.36823 7.40527 -46.45953 1.000 27.86007 N ? A ? 41 1 + ATOM 304 CA . HIS A 41 ? -14.66733 6.82566 -46.13330 1.000 25.31671 C ? A ? 41 1 + ATOM 305 C . HIS A 41 ? -15.33125 7.50232 -44.93894 1.000 29.40568 C ? A ? 41 1 + ATOM 306 O . HIS A 41 ? -16.40688 7.06247 -44.51336 1.000 28.84211 O ? A ? 41 1 + ATOM 307 CB . HIS A 41 ? -14.54566 5.31139 -45.89760 1.000 24.61607 C ? A ? 41 1 + ATOM 308 CG . HIS A 41 ? -13.81403 4.93233 -44.64635 1.000 24.15159 C ? A ? 41 1 + ATOM 309 ND1 . HIS A 41 ? -12.49518 4.52902 -44.64785 1.000 29.75015 N ? A ? 41 1 + ATOM 310 CD2 . HIS A 41 ? -14.22712 4.86143 -43.35809 1.000 24.32473 C ? A ? 41 1 + ATOM 311 CE1 . HIS A 41 ? -12.12231 4.24534 -43.41203 1.000 23.61573 C ? A ? 41 1 + ATOM 312 NE2 . HIS A 41 ? -13.15457 4.43916 -42.61037 1.000 25.42138 N ? A ? 41 1 + ATOM 313 N . VAL A 42 ? -14.71590 8.55702 -44.39545 1.000 27.35529 N ? A ? 42 1 + ATOM 314 CA . VAL A 42 ? -15.39140 9.39277 -43.41158 1.000 28.73328 C ? A ? 42 1 + ATOM 315 C . VAL A 42 ? -16.63517 10.04489 -44.00929 1.000 31.03195 C ? A ? 42 1 + ATOM 316 O . VAL A 42 ? -17.57527 10.37847 -43.27826 1.000 32.95365 O ? A ? 42 1 + ATOM 317 CB . VAL A 42 ? -14.40959 10.44793 -42.85590 1.000 27.15430 C ? A ? 42 1 + ATOM 318 CG1 . VAL A 42 ? -13.98966 11.42510 -43.94626 1.000 24.69318 C ? A ? 42 1 + ATOM 319 CG2 . VAL A 42 ? -15.00934 11.18256 -41.66343 1.000 32.94659 C ? A ? 42 1 + ATOM 320 N . ILE A 43 ? -16.66970 10.23402 -45.33378 1.000 34.34893 N ? A ? 43 1 + ATOM 321 CA . ILE A 43 ? -17.83216 10.83953 -45.98012 1.000 35.48187 C ? A ? 43 1 + ATOM 322 C . ILE A 43 ? -18.94316 9.84053 -46.24769 1.000 34.17515 C ? A ? 43 1 + ATOM 323 O . ILE A 43 ? -20.00404 10.23337 -46.75140 1.000 34.51798 O ? A ? 43 1 + ATOM 324 CB . ILE A 43 ? -17.45737 11.51412 -47.31613 1.000 31.97687 C ? A ? 43 1 + ATOM 325 CG1 . ILE A 43 ? -17.13421 10.45798 -48.37862 1.000 28.63707 C ? A ? 43 1 + ATOM 326 CG2 . ILE A 43 ? -16.28737 12.47199 -47.12320 1.000 28.13069 C ? A ? 43 1 + ATOM 327 CD1 . ILE A 43 ? -16.81301 11.03429 -49.74517 1.000 28.70857 C ? A ? 43 1 + ATOM 328 N . CYS A 44 ? -18.73817 8.56534 -45.92825 1.000 30.44932 N ? A ? 44 1 + ATOM 329 CA . CYS A 44 ? -19.71655 7.52713 -46.21958 1.000 34.85813 C ? A ? 44 1 + ATOM 330 C . CYS A 44 ? -20.69799 7.35374 -45.07118 1.000 40.22311 C ? A ? 44 1 + ATOM 331 O . CYS A 44 ? -20.32087 7.40867 -43.89660 1.000 51.92071 O ? A ? 44 1 + ATOM 332 CB . CYS A 44 ? -19.03046 6.18790 -46.48744 1.000 31.99387 C ? A ? 44 1 + ATOM 333 SG . CYS A 44 ? -18.16033 6.08851 -48.04661 1.000 38.12151 S ? A ? 44 1 + ATOM 334 N . THR A 45 ? -21.96104 7.13295 -45.42177 1.000 51.67750 N ? A ? 45 1 + ATOM 335 CA . THR A 45 ? -22.94017 6.66655 -44.45565 1.000 56.88591 C ? A ? 45 1 + ATOM 336 C . THR A 45 ? -22.82008 5.15099 -44.31599 1.000 52.00792 C ? A ? 45 1 + ATOM 337 O . THR A 45 ? -22.01805 4.50327 -44.99273 1.000 53.72191 O ? A ? 45 1 + ATOM 338 CB . THR A 45 ? -24.34690 7.07718 -44.87905 1.000 53.71987 C ? A ? 45 1 + ATOM 339 OG1 . THR A 45 ? -24.75578 6.28891 -46.00349 1.000 58.50370 O ? A ? 45 1 + ATOM 340 CG2 . THR A 45 ? -24.36394 8.54531 -45.27529 1.000 42.60475 C ? A ? 45 1 + ATOM 341 N . SER A 46 ? -23.62274 4.57010 -43.42264 1.000 66.94105 N ? A ? 46 1 + ATOM 342 CA . SER A 46 ? -23.55470 3.12716 -43.21170 1.000 60.60534 C ? A ? 46 1 + ATOM 343 C . SER A 46 ? -23.90797 2.36370 -44.48291 1.000 58.92454 C ? A ? 46 1 + ATOM 344 O . SER A 46 ? -23.26213 1.36140 -44.81187 1.000 56.57390 O ? A ? 46 1 + ATOM 345 CB . SER A 46 ? -24.47404 2.72398 -42.06061 1.000 65.62612 C ? A ? 46 1 + ATOM 346 OG . SER A 46 ? -24.15056 3.45098 -40.88661 1.000 74.43575 O ? A ? 46 1 + ATOM 347 N . GLU A 47 ? -24.91700 2.83325 -45.22205 1.000 58.01306 N ? A ? 47 1 + ATOM 348 CA . GLU A 47 ? -25.31505 2.15677 -46.45218 1.000 55.16625 C ? A ? 47 1 + ATOM 349 C . GLU A 47 ? -24.38173 2.46509 -47.61506 1.000 54.09750 C ? A ? 47 1 + ATOM 350 O . GLU A 47 ? -24.25884 1.64747 -48.53358 1.000 54.07166 O ? A ? 47 1 + ATOM 351 CB . GLU A 47 ? -26.74545 2.53815 -46.83421 1.000 57.94036 C ? A ? 47 1 + ATOM 352 CG . GLU A 47 ? -26.94523 4.02268 -47.09397 1.000 72.85001 C ? A ? 47 1 + ATOM 353 CD . GLU A 47 ? -27.57889 4.73975 -45.91714 1.000 85.61381 C ? A ? 47 1 + ATOM 354 OE1 . GLU A 47 ? -27.79319 4.08984 -44.87092 1.000 86.07557 O ? A ? 47 1 + ATOM 355 OE2 . GLU A 47 ? -27.87059 5.94937 -46.04112 1.000 80.15543 O ? A ? 47 1 + ATOM 356 N . ASP A 48 ? -23.72378 3.62661 -47.60188 1.000 55.48464 N ? A ? 48 1 + ATOM 357 CA . ASP A 48 ? -22.84179 3.98099 -48.70950 1.000 50.92572 C ? A ? 48 1 + ATOM 358 C . ASP A 48 ? -21.64548 3.04620 -48.81231 1.000 49.52999 C ? A ? 48 1 + ATOM 359 O . ASP A 48 ? -21.10417 2.85331 -49.90555 1.000 48.99043 O ? A ? 48 1 + ATOM 360 CB . ASP A 48 ? -22.36049 5.42063 -48.56145 1.000 49.69246 C ? A ? 48 1 + ATOM 361 CG . ASP A 48 ? -23.41760 6.42561 -48.95016 1.000 56.55069 C ? A ? 48 1 + ATOM 362 OD1 . ASP A 48 ? -24.17113 6.14744 -49.91060 1.000 59.28699 O ? A ? 48 1 + ATOM 363 OD2 . ASP A 48 ? -23.48904 7.49423 -48.30170 1.000 59.95333 O ? A ? 48 1 + ATOM 364 N . MET A 49 ? -21.22544 2.44765 -47.69984 1.000 42.94463 N ? A ? 49 1 + ATOM 365 CA . MET A 49 ? -20.00249 1.65732 -47.70740 1.000 48.88804 C ? A ? 49 1 + ATOM 366 C . MET A 49 ? -20.13160 0.35925 -48.49541 1.000 40.28683 C ? A ? 49 1 + ATOM 367 O . MET A 49 ? -19.10439 -0.24832 -48.81306 1.000 34.16309 O ? A ? 49 1 + ATOM 368 CB . MET A 49 ? -19.57006 1.35976 -46.27217 1.000 36.53143 C ? A ? 49 1 + ATOM 369 CG . MET A 49 ? -19.47255 2.60130 -45.41038 1.000 46.18858 C ? A ? 49 1 + ATOM 370 SD . MET A 49 ? -18.49146 2.33787 -43.92619 1.000 57.36799 S ? A ? 49 1 + ATOM 371 CE . MET A 49 ? -19.25132 3.51465 -42.80744 1.000 58.25728 C ? A ? 49 1 + ATOM 372 N . LEU A 50 ? -21.34953 -0.07145 -48.83400 1.000 38.02186 N ? A ? 50 1 + ATOM 373 CA . LEU A 50 ? -21.50953 -1.32899 -49.56151 1.000 39.07119 C ? A ? 50 1 + ATOM 374 C . LEU A 50 ? -20.95975 -1.21968 -50.97913 1.000 42.92049 C ? A ? 50 1 + ATOM 375 O . LEU A 50 ? -20.20156 -2.08684 -51.43300 1.000 39.55961 O ? A ? 50 1 + ATOM 376 CB . LEU A 50 ? -22.98207 -1.74382 -49.58183 1.000 42.43700 C ? A ? 50 1 + ATOM 377 CG . LEU A 50 ? -23.55455 -2.45329 -48.34783 1.000 53.10381 C ? A ? 50 1 + ATOM 378 CD1 . LEU A 50 ? -22.70538 -3.65487 -47.95967 1.000 43.39512 C ? A ? 50 1 + ATOM 379 CD2 . LEU A 50 ? -23.71458 -1.50304 -47.17111 1.000 50.22626 C ? A ? 50 1 + ATOM 380 N . ASN A 51 ? -21.33171 -0.16084 -51.69849 1.000 41.26380 N ? A ? 51 1 + ATOM 381 CA . ASN A 51 ? -20.83564 0.08135 -53.05412 1.000 45.76701 C ? A ? 51 1 + ATOM 382 C . ASN A 51 ? -20.65768 1.58146 -53.24495 1.000 38.24275 C ? A ? 51 1 + ATOM 383 O . ASN A 51 ? -21.44757 2.24169 -53.93034 1.000 40.09539 O ? A ? 51 1 + ATOM 384 CB . ASN A 51 ? -21.78975 -0.50129 -54.09534 1.000 48.46933 C ? A ? 51 1 + ATOM 385 CG . ASN A 51 ? -21.24546 -0.39719 -55.50363 1.000 55.93604 C ? A ? 51 1 + ATOM 386 OD1 . ASN A 51 ? -20.04943 -0.18218 -55.70294 1.000 54.05868 O ? A ? 51 1 + ATOM 387 ND2 . ASN A 51 ? -22.12110 -0.55386 -56.49143 1.000 50.26647 N ? A ? 51 1 + ATOM 388 N . PRO A 52 ? -19.61207 2.15673 -52.64950 1.000 36.74362 N ? A ? 52 1 + ATOM 389 CA . PRO A 52 ? -19.48813 3.62116 -52.62599 1.000 40.43231 C ? A ? 52 1 + ATOM 390 C . PRO A 52 ? -18.94624 4.16393 -53.94029 1.000 40.93659 C ? A ? 52 1 + ATOM 391 O . PRO A 52 ? -17.99323 3.62477 -54.50720 1.000 42.31827 O ? A ? 52 1 + ATOM 392 CB . PRO A 52 ? -18.50892 3.87453 -51.47408 1.000 35.01496 C ? A ? 52 1 + ATOM 393 CG . PRO A 52 ? -17.67242 2.63653 -51.42399 1.000 30.87569 C ? A ? 52 1 + ATOM 394 CD . PRO A 52 ? -18.54985 1.49455 -51.87004 1.000 40.54925 C ? A ? 52 1 + ATOM 395 N . ASN A 53 ? -19.56923 5.23613 -54.42360 1.000 35.56485 N ? A ? 53 1 + ATOM 396 CA . ASN A 53 ? -19.03533 6.03697 -55.52394 1.000 38.16574 C ? A ? 53 1 + ATOM 397 C . ASN A 53 ? -18.46854 7.30113 -54.88440 1.000 37.09739 C ? A ? 53 1 + ATOM 398 O . ASN A 53 ? -19.17279 8.29404 -54.69640 1.000 35.95012 O ? A ? 53 1 + ATOM 399 CB . ASN A 53 ? -20.11335 6.34293 -56.55897 1.000 36.11484 C ? A ? 53 1 + ATOM 400 CG . ASN A 53 ? -19.55546 6.98444 -57.81921 1.000 39.77344 C ? A ? 53 1 + ATOM 401 OD1 . ASN A 53 ? -18.60410 7.76454 -57.77139 1.000 42.54952 O ? A ? 53 1 + ATOM 402 ND2 . ASN A 53 ? -20.15326 6.65744 -58.95735 1.000 43.82696 N ? A ? 53 1 + ATOM 403 N . TYR A 54 ? -17.17599 7.25658 -54.54955 1.000 30.72289 N ? A ? 54 1 + ATOM 404 CA . TYR A 54 ? -16.58004 8.31491 -53.74086 1.000 30.31160 C ? A ? 54 1 + ATOM 405 C . TYR A 54 ? -16.59023 9.66325 -54.45019 1.000 32.84041 C ? A ? 54 1 + ATOM 406 O . TYR A 54 ? -16.69867 10.70315 -53.79104 1.000 35.07218 O ? A ? 54 1 + ATOM 407 CB . TYR A 54 ? -15.15836 7.92380 -53.34486 1.000 27.65818 C ? A ? 54 1 + ATOM 408 CG . TYR A 54 ? -15.11243 6.87364 -52.26166 1.000 29.68234 C ? A ? 54 1 + ATOM 409 CD1 . TYR A 54 ? -15.32117 7.21708 -50.93529 1.000 26.61243 C ? A ? 54 1 + ATOM 410 CD2 . TYR A 54 ? -14.86690 5.54021 -52.56370 1.000 27.03870 C ? A ? 54 1 + ATOM 411 CE1 . TYR A 54 ? -15.27832 6.26950 -49.93800 1.000 26.23067 C ? A ? 54 1 + ATOM 412 CE2 . TYR A 54 ? -14.81880 4.57862 -51.56741 1.000 26.68165 C ? A ? 54 1 + ATOM 413 CZ . TYR A 54 ? -15.02764 4.95064 -50.25692 1.000 26.26394 C ? A ? 54 1 + ATOM 414 OH . TYR A 54 ? -14.98500 4.00972 -49.25395 1.000 27.23063 O ? A ? 54 1 + ATOM 415 N . GLU A 55 ? -16.47963 9.67440 -55.78022 1.000 32.01137 N ? A ? 55 1 + ATOM 416 CA . GLU A 55 ? -16.56374 10.93610 -56.50874 1.000 31.93711 C ? A ? 55 1 + ATOM 417 C . GLU A 55 ? -17.92307 11.59368 -56.29616 1.000 37.03000 C ? A ? 55 1 + ATOM 418 O . GLU A 55 ? -18.00556 12.78841 -55.98654 1.000 35.82063 O ? A ? 55 1 + ATOM 419 CB . GLU A 55 ? -16.29108 10.70835 -57.99804 1.000 38.43944 C ? A ? 55 1 + ATOM 420 CG . GLU A 55 ? -15.02098 9.91555 -58.29140 1.000 42.36446 C ? A ? 55 1 + ATOM 421 CD . GLU A 55 ? -15.25477 8.40902 -58.28781 1.000 53.30030 C ? A ? 55 1 + ATOM 422 OE1 . GLU A 55 ? -15.91138 7.90301 -59.22435 1.000 58.94968 O ? A ? 55 1 + ATOM 423 OE2 . GLU A 55 ? -14.79240 7.73247 -57.34365 1.000 38.77979 O ? A ? 55 1 + ATOM 424 N . ASP A 56 ? -19.00301 10.81681 -56.43723 1.000 34.86291 N ? A ? 56 1 + ATOM 425 CA . ASP A 56 ? -20.34572 11.35213 -56.22729 1.000 37.77230 C ? A ? 56 1 + ATOM 426 C . ASP A 56 ? -20.56219 11.76194 -54.77755 1.000 36.72795 C ? A ? 56 1 + ATOM 427 O . ASP A 56 ? -21.16858 12.80457 -54.50431 1.000 37.68533 O ? A ? 56 1 + ATOM 428 CB . ASP A 56 ? -21.39852 10.32079 -56.63322 1.000 41.31680 C ? A ? 56 1 + ATOM 429 CG . ASP A 56 ? -21.40998 10.04544 -58.11979 1.000 43.02965 C ? A ? 56 1 + ATOM 430 OD1 . ASP A 56 ? -20.68180 10.73303 -58.86348 1.000 42.63103 O ? A ? 56 1 + ATOM 431 OD2 . ASP A 56 ? -22.15143 9.13253 -58.54225 1.000 53.43399 O ? A ? 56 1 + ATOM 432 N . LEU A 57 ? -20.09461 10.94098 -53.83386 1.000 34.91140 N ? A ? 57 1 + ATOM 433 CA . LEU A 57 ? -20.30466 11.24228 -52.42185 1.000 34.71977 C ? A ? 57 1 + ATOM 434 C . LEU A 57 ? -19.54572 12.49659 -52.00558 1.000 34.02456 C ? A ? 57 1 + ATOM 435 O . LEU A 57 ? -20.04444 13.29087 -51.19869 1.000 35.13912 O ? A ? 57 1 + ATOM 436 CB . LEU A 57 ? -19.89093 10.04562 -51.56231 1.000 33.40165 C ? A ? 57 1 + ATOM 437 CG . LEU A 57 ? -20.73780 8.77791 -51.72311 1.000 34.58461 C ? A ? 57 1 + ATOM 438 CD1 . LEU A 57 ? -20.15499 7.61417 -50.92445 1.000 33.31126 C ? A ? 57 1 + ATOM 439 CD2 . LEU A 57 ? -22.17858 9.04898 -51.31325 1.000 36.97258 C ? A ? 57 1 + ATOM 440 N . LEU A 58 ? -18.34044 12.69476 -52.54715 1.000 32.49008 N ? A ? 58 1 + ATOM 441 CA . LEU A 58 ? -17.57662 13.89167 -52.21544 1.000 31.99034 C ? A ? 58 1 + ATOM 442 C . LEU A 58 ? -18.16941 15.12886 -52.87350 1.000 33.91187 C ? A ? 58 1 + ATOM 443 O . LEU A 58 ? -18.08387 16.22799 -52.31507 1.000 39.16862 O ? A ? 58 1 + ATOM 444 CB . LEU A 58 ? -16.11682 13.71419 -52.62643 1.000 30.26487 C ? A ? 58 1 + ATOM 445 CG . LEU A 58 ? -15.17382 14.83181 -52.18504 1.000 29.73347 C ? A ? 58 1 + ATOM 446 CD1 . LEU A 58 ? -15.24825 15.02800 -50.67986 1.000 32.57216 C ? A ? 58 1 + ATOM 447 CD2 . LEU A 58 ? -13.75776 14.51781 -52.61025 1.000 28.30268 C ? A ? 58 1 + ATOM 448 N . ILE A 59 ? -18.77575 14.97008 -54.05211 1.000 38.25269 N ? A ? 59 1 + ATOM 449 CA . ILE A 59 ? -19.43433 16.09355 -54.71166 1.000 40.40309 C ? A ? 59 1 + ATOM 450 C . ILE A 59 ? -20.60053 16.60180 -53.87268 1.000 40.66509 C ? A ? 59 1 + ATOM 451 O . ILE A 59 ? -20.85800 17.81039 -53.81791 1.000 44.93832 O ? A ? 59 1 + ATOM 452 CB . ILE A 59 ? -19.86921 15.68021 -56.13394 1.000 38.48951 C ? A ? 59 1 + ATOM 453 CG1 . ILE A 59 ? -18.64554 15.64540 -57.05579 1.000 37.44945 C ? A ? 59 1 + ATOM 454 CG2 . ILE A 59 ? -20.93842 16.62245 -56.68566 1.000 41.18498 C ? A ? 59 1 + ATOM 455 CD1 . ILE A 59 ? -18.93245 15.15372 -58.45406 1.000 38.55898 C ? A ? 59 1 + ATOM 456 N . ARG A 60 ? -21.29941 15.70467 -53.17779 1.000 41.13715 N ? A ? 60 1 + ATOM 457 CA . ARG A 60 ? -22.40422 16.12389 -52.32186 1.000 43.50169 C ? A ? 60 1 + ATOM 458 C . ARG A 60 ? -21.94725 16.80741 -51.03285 1.000 45.05827 C ? A ? 60 1 + ATOM 459 O . ARG A 60 ? -22.80299 17.29952 -50.28681 1.000 46.89751 O ? A ? 60 1 + ATOM 460 CB . ARG A 60 ? -23.29009 14.92363 -51.97622 1.000 44.45918 C ? A ? 60 1 + ATOM 461 CG . ARG A 60 ? -23.84629 14.19188 -53.18503 1.000 47.70994 C ? A ? 60 1 + ATOM 462 CD . ARG A 60 ? -24.36165 15.16874 -54.23003 1.000 61.71985 C ? A ? 60 1 + ATOM 463 NE . ARG A 60 ? -25.79026 15.02021 -54.48093 1.000 70.14785 N ? A ? 60 1 + ATOM 464 CZ . ARG A 60 ? -26.32089 14.06216 -55.22824 1.000 77.64281 C ? A ? 60 1 + ATOM 465 NH1 . ARG A 60 ? -25.56951 13.11961 -55.77773 1.000 81.24380 N ? A ? 60 1 + ATOM 466 NH2 . ARG A 60 ? -27.63734 14.04805 -55.42738 1.000 60.68263 N ? A ? 60 1 + ATOM 467 N . LYS A 61 ? -20.64672 16.86059 -50.75186 1.000 39.23385 N ? A ? 61 1 + ATOM 468 CA . LYS A 61 ? -20.13025 17.45161 -49.52506 1.000 45.54217 C ? A ? 61 1 + ATOM 469 C . LYS A 61 ? -19.62306 18.87013 -49.76810 1.000 50.21462 C ? A ? 61 1 + ATOM 470 O . LYS A 61 ? -19.14582 19.20610 -50.85640 1.000 43.25869 O ? A ? 61 1 + ATOM 471 CB . LYS A 61 ? -19.00050 16.60005 -48.94227 1.000 45.54292 C ? A ? 61 1 + ATOM 472 CG . LYS A 61 ? -19.42420 15.20369 -48.51859 1.000 42.94393 C ? A ? 61 1 + ATOM 473 CD . LYS A 61 ? -20.45432 15.27037 -47.40945 1.000 43.62574 C ? A ? 61 1 + ATOM 474 CE . LYS A 61 ? -20.83305 13.88712 -46.91971 1.000 35.91683 C ? A ? 61 1 + ATOM 475 NZ . LYS A 61 ? -21.83741 13.96946 -45.82432 1.000 41.38470 N ? A ? 61 1 + ATOM 476 N . SER A 62 ? -19.73703 19.70025 -48.73359 1.000 44.89731 N ? A ? 62 1 + ATOM 477 CA . SER A 62 ? -19.21649 21.06031 -48.71285 1.000 45.64277 C ? A ? 62 1 + ATOM 478 C . SER A 62 ? -18.14236 21.16562 -47.63817 1.000 44.05248 C ? A ? 62 1 + ATOM 479 O . SER A 62 ? -17.91597 20.23118 -46.86798 1.000 44.12482 O ? A ? 62 1 + ATOM 480 CB . SER A 62 ? -20.33489 22.08174 -48.45501 1.000 43.43127 C ? A ? 62 1 + ATOM 481 OG . SER A 62 ? -21.24741 22.14130 -49.54020 1.000 51.58979 O ? A ? 62 1 + ATOM 482 N . ASN A 63 ? -17.47727 22.32265 -47.58412 1.000 46.24455 N ? A ? 63 1 + ATOM 483 CA . ASN A 63 ? -16.43055 22.51424 -46.58417 1.000 41.01929 C ? A ? 63 1 + ATOM 484 C . ASN A 63 ? -16.99663 22.44626 -45.17031 1.000 40.51591 C ? A ? 63 1 + ATOM 485 O . ASN A 63 ? -16.36294 21.88656 -44.26793 1.000 42.75229 O ? A ? 63 1 + ATOM 486 CB . ASN A 63 ? -15.71258 23.84714 -46.81115 1.000 45.75399 C ? A ? 63 1 + ATOM 487 CG . ASN A 63 ? -14.80697 23.82903 -48.03319 1.000 44.09792 C ? A ? 63 1 + ATOM 488 OD1 . ASN A 63 ? -14.20106 22.80740 -48.35722 1.000 40.17488 O ? A ? 63 1 + ATOM 489 ND2 . ASN A 63 ? -14.71028 24.96761 -48.71651 1.000 41.62144 N ? A ? 63 1 + ATOM 490 N . HIS A 64 ? -18.19371 22.99960 -44.95882 1.000 44.15166 N ? A ? 64 1 + ATOM 491 CA . HIS A 64 ? -18.78731 23.02918 -43.62644 1.000 46.71342 C ? A ? 64 1 + ATOM 492 C . HIS A 64 ? -19.32240 21.67351 -43.17994 1.000 41.74739 C ? A ? 64 1 + ATOM 493 O . HIS A 64 ? -19.72402 21.53997 -42.01948 1.000 49.48466 O ? A ? 64 1 + ATOM 494 CB . HIS A 64 ? -19.90297 24.07998 -43.57080 1.000 46.54312 C ? A ? 64 1 + ATOM 495 CG . HIS A 64 ? -20.88141 23.99258 -44.70354 1.000 61.34991 C ? A ? 64 1 + ATOM 496 ND1 . HIS A 64 ? -21.86192 23.02524 -44.77079 1.000 57.40554 N ? A ? 64 1 + ATOM 497 CD2 . HIS A 64 ? -21.03505 24.75967 -45.80976 1.000 61.58638 C ? A ? 64 1 + ATOM 498 CE1 . HIS A 64 ? -22.57364 23.19711 -45.87098 1.000 54.59603 C ? A ? 64 1 + ATOM 499 NE2 . HIS A 64 ? -22.09317 24.24339 -46.51880 1.000 61.99680 N ? A ? 64 1 + ATOM 500 N . ASN A 65 ? -19.33615 20.67238 -44.05692 1.000 42.94762 N ? A ? 65 1 + ATOM 501 CA . ASN A 65 ? -19.73380 19.32416 -43.67422 1.000 39.31632 C ? A ? 65 1 + ATOM 502 C . ASN A 65 ? -18.61320 18.54030 -43.00531 1.000 44.10049 C ? A ? 65 1 + ATOM 503 O . ASN A 65 ? -18.81673 17.36956 -42.66825 1.000 47.60252 O ? A ? 65 1 + ATOM 504 CB . ASN A 65 ? -20.22985 18.55340 -44.89912 1.000 39.21193 C ? A ? 65 1 + ATOM 505 CG . ASN A 65 ? -21.51295 19.11866 -45.45815 1.000 47.47518 C ? A ? 65 1 + ATOM 506 OD1 . ASN A 65 ? -21.60232 19.42975 -46.64512 1.000 50.40212 O ? A ? 65 1 + ATOM 507 ND2 . ASN A 65 ? -22.51796 19.26025 -44.60179 1.000 44.10187 N ? A ? 65 1 + ATOM 508 N . PHE A 66 ? -17.44473 19.14370 -42.80519 1.000 38.68908 N ? A ? 66 1 + ATOM 509 CA . PHE A 66 ? -16.29991 18.46592 -42.20415 1.000 39.27311 C ? A ? 66 1 + ATOM 510 C . PHE A 66 ? -15.96856 19.13908 -40.87839 1.000 42.45678 C ? A ? 66 1 + ATOM 511 O . PHE A 66 ? -15.56187 20.30529 -40.85426 1.000 39.95952 O ? A ? 66 1 + ATOM 512 CB . PHE A 66 ? -15.09849 18.48736 -43.14640 1.000 40.16018 C ? A ? 66 1 + ATOM 513 CG . PHE A 66 ? -15.32432 17.74814 -44.43801 1.000 41.88457 C ? A ? 66 1 + ATOM 514 CD1 . PHE A 66 ? -15.27577 16.36226 -44.47725 1.000 32.76987 C ? A ? 66 1 + ATOM 515 CD2 . PHE A 66 ? -15.57013 18.43872 -45.61395 1.000 33.80192 C ? A ? 66 1 + ATOM 516 CE1 . PHE A 66 ? -15.47690 15.67941 -45.66433 1.000 32.21918 C ? A ? 66 1 + ATOM 517 CE2 . PHE A 66 ? -15.77055 17.76255 -46.80308 1.000 44.69160 C ? A ? 66 1 + ATOM 518 CZ . PHE A 66 ? -15.72238 16.37992 -46.82830 1.000 43.25634 C ? A ? 66 1 + ATOM 519 N . LEU A 67 ? -16.14266 18.40330 -39.78145 1.000 44.37138 N ? A ? 67 1 + ATOM 520 CA . LEU A 67 ? -15.87262 18.89714 -38.43480 1.000 43.34519 C ? A ? 67 1 + ATOM 521 C . LEU A 67 ? -14.48231 18.44011 -38.01490 1.000 39.30586 C ? A ? 67 1 + ATOM 522 O . LEU A 67 ? -14.28467 17.26978 -37.67729 1.000 42.48817 O ? A ? 67 1 + ATOM 523 CB . LEU A 67 ? -16.92472 18.39084 -37.45030 1.000 49.24619 C ? A ? 67 1 + ATOM 524 CG . LEU A 67 ? -18.10710 19.30721 -37.13807 1.000 54.65389 C ? A ? 67 1 + ATOM 525 CD1 . LEU A 67 ? -17.60760 20.59747 -36.50927 1.000 63.09657 C ? A ? 67 1 + ATOM 526 CD2 . LEU A 67 ? -18.92715 19.58290 -38.39097 1.000 59.35181 C ? A ? 67 1 + ATOM 527 N . VAL A 68 ? -13.52474 19.36146 -38.02106 1.000 33.26601 N ? A ? 68 1 + ATOM 528 CA . VAL A 68 ? -12.15799 19.08259 -37.59483 1.000 42.79349 C ? A ? 68 1 + ATOM 529 C . VAL A 68 ? -11.92797 19.76152 -36.25272 1.000 41.92156 C ? A ? 68 1 + ATOM 530 O . VAL A 68 ? -12.16583 20.96703 -36.11122 1.000 42.44211 O ? A ? 68 1 + ATOM 531 CB . VAL A 68 ? -11.12872 19.55396 -38.63588 1.000 42.98441 C ? A ? 68 1 + ATOM 532 CG1 . VAL A 68 ? -9.71479 19.23193 -38.16122 1.000 33.73939 C ? A ? 68 1 + ATOM 533 CG2 . VAL A 68 ? -11.41369 18.90595 -39.98399 1.000 33.65062 C ? A ? 68 1 + ATOM 534 N . GLN A 69 ? -11.47001 18.98956 -35.26834 1.000 40.98532 N ? A ? 69 1 + ATOM 535 CA . GLN A 69 ? -11.22316 19.50337 -33.92807 1.000 43.86241 C ? A ? 69 1 + ATOM 536 C . GLN A 69 ? -9.84452 19.06397 -33.45673 1.000 40.58367 C ? A ? 69 1 + ATOM 537 O . GLN A 69 ? -9.51154 17.87585 -33.51915 1.000 31.95408 O ? A ? 69 1 + ATOM 538 CB . GLN A 69 ? -12.29793 19.02510 -32.94945 1.000 38.84832 C ? A ? 69 1 + ATOM 539 CG . GLN A 69 ? -12.75296 20.09504 -31.97756 1.000 57.49720 C ? A ? 69 1 + ATOM 540 CD . GLN A 69 ? -13.84971 19.61034 -31.05881 1.000 65.37184 C ? A ? 69 1 + ATOM 541 OE1 . GLN A 69 ? -15.03363 19.81768 -31.32491 1.000 70.19263 O ? A ? 69 1 + ATOM 542 NE2 . GLN A 69 ? -13.46238 18.95632 -29.96819 1.000 66.05398 N ? A ? 69 1 + ATOM 543 N . ALA A 70 ? -9.04988 20.02358 -32.98833 1.000 40.93377 N ? A ? 70 1 + ATOM 544 CA . ALA A 70 ? -7.71960 19.77864 -32.43172 1.000 40.06178 C ? A ? 70 1 + ATOM 545 C . ALA A 70 ? -7.78646 20.14032 -30.95094 1.000 47.13183 C ? A ? 70 1 + ATOM 546 O . ALA A 70 ? -7.59184 21.29504 -30.56662 1.000 47.21569 O ? A ? 70 1 + ATOM 547 CB . ALA A 70 ? -6.65113 20.58661 -33.16528 1.000 41.01829 C ? A ? 70 1 + ATOM 548 N . GLY A 71 ? -8.06202 19.14022 -30.11904 1.000 42.07896 N ? A ? 71 1 + ATOM 549 CA . GLY A 71 ? -8.36494 19.43323 -28.73073 1.000 46.88841 C ? A ? 71 1 + ATOM 550 C . GLY A 71 ? -9.72011 20.10805 -28.62649 1.000 47.38091 C ? A ? 71 1 + ATOM 551 O . GLY A 71 ? -10.69812 19.69232 -29.25687 1.000 55.26693 O ? A ? 71 1 + ATOM 552 N . ASN A 72 ? -9.78578 21.17124 -27.82865 1.000 48.37684 N ? A ? 72 1 + ATOM 553 CA . ASN A 72 ? -11.01573 21.94406 -27.70504 1.000 48.65740 C ? A ? 72 1 + ATOM 554 C . ASN A 72 ? -11.15913 23.00126 -28.79269 1.000 52.74598 C ? A ? 72 1 + ATOM 555 O . ASN A 72 ? -12.13236 23.76307 -28.77111 1.000 52.75614 O ? A ? 72 1 + ATOM 556 CB . ASN A 72 ? -11.09295 22.60835 -26.32289 1.000 49.13138 C ? A ? 72 1 + ATOM 557 CG . ASN A 72 ? -10.11941 23.77215 -26.16835 1.000 65.17639 C ? A ? 72 1 + ATOM 558 OD1 . ASN A 72 ? -8.94609 23.67341 -26.53469 1.000 69.78069 O ? A ? 72 1 + ATOM 559 ND2 . ASN A 72 ? -10.60923 24.88487 -25.62261 1.000 62.89127 N ? A ? 72 1 + ATOM 560 N . VAL A 73 ? -10.22688 23.06537 -29.73877 1.000 52.80565 N ? A ? 73 1 + ATOM 561 CA . VAL A 73 ? -10.24264 24.06839 -30.79677 1.000 56.38697 C ? A ? 73 1 + ATOM 562 C . VAL A 73 ? -10.76966 23.42409 -32.07083 1.000 45.80563 C ? A ? 73 1 + ATOM 563 O . VAL A 73 ? -10.33003 22.33264 -32.45277 1.000 42.42840 O ? A ? 73 1 + ATOM 564 CB . VAL A 73 ? -8.84259 24.66877 -31.01524 1.000 58.50839 C ? A ? 73 1 + ATOM 565 CG1 . VAL A 73 ? -8.88256 25.73996 -32.09230 1.000 56.99986 C ? A ? 73 1 + ATOM 566 CG2 . VAL A 73 ? -8.30212 25.24179 -29.71164 1.000 47.44570 C ? A ? 73 1 + ATOM 567 N . GLN A 74 ? -11.71546 24.09385 -32.72334 1.000 46.98137 N ? A ? 74 1 + ATOM 568 CA . GLN A 74 ? -12.30382 23.62027 -33.96799 1.000 48.66239 C ? A ? 74 1 + ATOM 569 C . GLN A 74 ? -11.65583 24.35222 -35.13609 1.000 50.98453 C ? A ? 74 1 + ATOM 570 O . GLN A 74 ? -11.56418 25.58395 -35.12680 1.000 54.57330 O ? A ? 74 1 + ATOM 571 CB . GLN A 74 ? -13.81834 23.83794 -33.96948 1.000 42.19678 C ? A ? 74 1 + ATOM 572 CG . GLN A 74 ? -14.56570 23.02232 -35.01575 1.000 54.77000 C ? A ? 74 1 + ATOM 573 CD . GLN A 74 ? -16.02919 23.41556 -35.13775 1.000 67.61973 C ? A ? 74 1 + ATOM 574 OE1 . GLN A 74 ? -16.52556 23.66094 -36.23779 1.000 71.30024 O ? A ? 74 1 + ATOM 575 NE2 . GLN A 74 ? -16.72778 23.47258 -34.00802 1.000 65.85397 N ? A ? 74 1 + ATOM 576 N . LEU A 75 ? -11.19908 23.59421 -36.13076 1.000 47.85861 N ? A ? 75 1 + ATOM 577 CA . LEU A 75 ? -10.50841 24.16291 -37.27994 1.000 45.67352 C ? A ? 75 1 + ATOM 578 C . LEU A 75 ? -11.48661 24.39322 -38.42531 1.000 57.16612 C ? A ? 75 1 + ATOM 579 O . LEU A 75 ? -12.38050 23.57680 -38.67195 1.000 51.39651 O ? A ? 75 1 + ATOM 580 CB . LEU A 75 ? -9.36954 23.24560 -37.73503 1.000 44.91921 C ? A ? 75 1 + ATOM 581 CG . LEU A 75 ? -8.32711 22.85810 -36.67766 1.000 41.25820 C ? A ? 75 1 + ATOM 582 CD1 . LEU A 75 ? -7.19974 22.02165 -37.27724 1.000 30.29626 C ? A ? 75 1 + ATOM 583 CD2 . LEU A 75 ? -7.76950 24.09381 -35.98309 1.000 46.92470 C ? A ? 75 1 + ATOM 584 N . ARG A 76 ? -11.30866 25.51199 -39.12490 1.000 50.63766 N ? A ? 76 1 + ATOM 585 CA . ARG A 76 ? -12.18125 25.88801 -40.23256 1.000 50.48366 C ? A ? 76 1 + ATOM 586 C . ARG A 76 ? -11.62932 25.29921 -41.52713 1.000 46.90450 C ? A ? 76 1 + ATOM 587 O . ARG A 76 ? -10.59168 25.74130 -42.02841 1.000 48.79026 O ? A ? 76 1 + ATOM 588 CB . ARG A 76 ? -12.30743 27.40579 -40.32600 1.000 42.69771 C ? A ? 76 1 + ATOM 589 CG . ARG A 76 ? -13.07027 27.90074 -41.54514 1.000 50.16922 C ? A ? 76 1 + ATOM 590 CD . ARG A 76 ? -13.32621 29.39382 -41.45050 1.000 48.01198 C ? A ? 76 1 + ATOM 591 NE . ARG A 76 ? -14.56625 29.69489 -40.74587 1.000 55.28635 N ? A ? 76 1 + ATOM 592 CZ . ARG A 76 ? -14.79162 30.81541 -40.07456 1.000 57.79705 C ? A ? 76 1 + ATOM 593 NH1 . ARG A 76 ? -13.85372 31.73820 -39.93679 1.000 71.13727 N ? A ? 76 1 + ATOM 594 NH2 . ARG A 76 ? -15.98638 31.01348 -39.52379 1.000 59.11725 N ? A ? 76 1 + ATOM 595 N . VAL A 77 ? -12.32411 24.30024 -42.06587 1.000 40.91323 N ? A ? 77 1 + ATOM 596 CA . VAL A 77 ? -11.95058 23.71124 -43.34787 1.000 37.00494 C ? A ? 77 1 + ATOM 597 C . VAL A 77 ? -12.30384 24.69017 -44.45996 1.000 41.15564 C ? A ? 77 1 + ATOM 598 O . VAL A 77 ? -13.46864 25.07380 -44.62047 1.000 40.60967 O ? A ? 77 1 + ATOM 599 CB . VAL A 77 ? -12.65400 22.36404 -43.55836 1.000 33.66335 C ? A ? 77 1 + ATOM 600 CG1 . VAL A 77 ? -12.32531 21.80558 -44.93150 1.000 32.47582 C ? A ? 77 1 + ATOM 601 CG2 . VAL A 77 ? -12.26497 21.38508 -42.46531 1.000 32.75720 C ? A ? 77 1 + ATOM 602 N . ILE A 78 ? -11.30312 25.08794 -45.24286 1.000 36.76778 N ? A ? 78 1 + ATOM 603 CA . ILE A 78 ? -11.49729 26.04020 -46.32866 1.000 39.35623 C ? A ? 78 1 + ATOM 604 C . ILE A 78 ? -11.31426 25.38907 -47.69159 1.000 37.66142 C ? A ? 78 1 + ATOM 605 O . ILE A 78 ? -11.25091 26.09181 -48.70582 1.000 46.74673 O ? A ? 78 1 + ATOM 606 CB . ILE A 78 ? -10.57309 27.25917 -46.17578 1.000 42.62958 C ? A ? 78 1 + ATOM 607 CG1 . ILE A 78 ? -9.10897 26.81827 -46.14154 1.000 39.89543 C ? A ? 78 1 + ATOM 608 CG2 . ILE A 78 ? -10.92760 28.03964 -44.91813 1.000 42.01768 C ? A ? 78 1 + ATOM 609 CD1 . ILE A 78 ? -8.12743 27.96606 -45.98066 1.000 40.13315 C ? A ? 78 1 + ATOM 610 N . GLY A 79 ? -11.22952 24.06088 -47.74158 1.000 41.70407 N ? A ? 79 1 + ATOM 611 CA . GLY A 79 ? -11.07027 23.33891 -48.98843 1.000 35.99993 C ? A ? 79 1 + ATOM 612 C . GLY A 79 ? -11.02444 21.84140 -48.76721 1.000 36.31910 C ? A ? 79 1 + ATOM 613 O . GLY A 79 ? -10.59117 21.38504 -47.70663 1.000 35.61929 O ? A ? 79 1 + ATOM 614 N . HIS A 80 ? -11.47521 21.06442 -49.75103 1.000 45.40358 N ? A ? 80 1 + ATOM 615 CA . HIS A 80 ? -11.48884 19.60990 -49.64621 1.000 36.50491 C ? A ? 80 1 + ATOM 616 C . HIS A 80 ? -11.06683 18.99934 -50.97399 1.000 39.81478 C ? A ? 80 1 + ATOM 617 O . HIS A 80 ? -11.50636 19.44532 -52.03818 1.000 37.51918 O ? A ? 80 1 + ATOM 618 CB . HIS A 80 ? -12.87400 19.08626 -49.23318 1.000 39.67245 C ? A ? 80 1 + ATOM 619 CG . HIS A 80 ? -13.96846 19.41746 -50.20153 1.000 43.31242 C ? A ? 80 1 + ATOM 620 ND1 . HIS A 80 ? -14.75502 20.54327 -50.08034 1.000 43.58432 N ? A ? 80 1 + ATOM 621 CD2 . HIS A 80 ? -14.41903 18.76080 -51.29724 1.000 42.08169 C ? A ? 80 1 + ATOM 622 CE1 . HIS A 80 ? -15.63650 20.57029 -51.06427 1.000 37.72600 C ? A ? 80 1 + ATOM 623 NE2 . HIS A 80 ? -15.45395 19.50033 -51.81688 1.000 44.71163 N ? A ? 80 1 + ATOM 624 N . SER A 81 ? -10.21576 17.97966 -50.90354 1.000 36.69130 N ? A ? 81 1 + ATOM 625 CA . SER A 81 ? -9.69168 17.30911 -52.08112 1.000 30.06656 C ? A ? 81 1 + ATOM 626 C . SER A 81 ? -9.50592 15.83321 -51.76511 1.000 35.07508 C ? A ? 81 1 + ATOM 627 O . SER A 81 ? -9.26314 15.45644 -50.61591 1.000 34.26071 O ? A ? 81 1 + ATOM 628 CB . SER A 81 ? -8.36106 17.93348 -52.52702 1.000 36.98916 C ? A ? 81 1 + ATOM 629 OG . SER A 81 ? -7.75092 17.16779 -53.54906 1.000 60.82068 O ? A ? 81 1 + ATOM 630 N . MET A 82 ? -9.62444 14.99935 -52.79315 1.000 30.34701 N ? A ? 82 1 + ATOM 631 CA . MET A 82 ? -9.46522 13.55721 -52.65729 1.000 29.38809 C ? A ? 82 1 + ATOM 632 C . MET A 82 ? -8.23895 13.11666 -53.44038 1.000 28.97091 C ? A ? 82 1 + ATOM 633 O . MET A 82 ? -8.11953 13.41278 -54.63318 1.000 36.71936 O ? A ? 82 1 + ATOM 634 CB . MET A 82 ? -10.70770 12.81452 -53.14423 1.000 27.68699 C ? A ? 82 1 + ATOM 635 CG . MET A 82 ? -10.59549 11.30069 -53.08961 1.000 33.05132 C ? A ? 82 1 + ATOM 636 SD . MET A 82 ? -12.19106 10.47056 -53.25403 1.000 36.90043 S ? A ? 82 1 + ATOM 637 CE . MET A 82 ? -12.89070 11.33041 -54.66239 1.000 36.84332 C ? A ? 82 1 + ATOM 638 N . GLN A 83 ? -7.32928 12.42434 -52.76436 1.000 26.14378 N ? A ? 83 1 + ATOM 639 CA . GLN A 83 ? -6.13230 11.85328 -53.37595 1.000 27.14624 C ? A ? 83 1 + ATOM 640 C . GLN A 83 ? -6.19129 10.34892 -53.13067 1.000 23.12467 C ? A ? 83 1 + ATOM 641 O . GLN A 83 ? -5.92543 9.88640 -52.01722 1.000 26.93159 O ? A ? 83 1 + ATOM 642 CB . GLN A 83 ? -4.86811 12.47453 -52.79429 1.000 24.78385 C ? A ? 83 1 + ATOM 643 CG . GLN A 83 ? -3.58230 11.94311 -53.40135 1.000 31.33504 C ? A ? 83 1 + ATOM 644 CD . GLN A 83 ? -2.35104 12.65013 -52.86611 1.000 39.89629 C ? A ? 83 1 + ATOM 645 OE1 . GLN A 83 ? -2.40715 13.31973 -51.83408 1.000 46.98125 O ? A ? 83 1 + ATOM 646 NE2 . GLN A 83 ? -1.23096 12.50954 -53.57038 1.000 46.78317 N ? A ? 83 1 + ATOM 647 N . ASN A 84 ? -6.55392 9.59403 -54.16786 1.000 24.35440 N ? A ? 84 1 + ATOM 648 CA . ASN A 84 ? -6.80294 8.16234 -54.04365 1.000 23.26716 C ? A ? 84 1 + ATOM 649 C . ASN A 84 ? -7.77633 7.88997 -52.90173 1.000 21.93392 C ? A ? 84 1 + ATOM 650 O . ASN A 84 ? -8.93862 8.30004 -52.97331 1.000 25.17639 O ? A ? 84 1 + ATOM 651 CB . ASN A 84 ? -5.48995 7.40338 -53.85488 1.000 24.23819 C ? A ? 84 1 + ATOM 652 CG . ASN A 84 ? -4.49133 7.70526 -54.95252 1.000 27.68454 C ? A ? 84 1 + ATOM 653 OD1 . ASN A 84 ? -4.73668 7.41262 -56.12212 1.000 32.78681 O ? A ? 84 1 + ATOM 654 ND2 . ASN A 84 ? -3.36386 8.30892 -54.58460 1.000 26.88125 N ? A ? 84 1 + ATOM 655 N . CYS A 85 ? -7.32076 7.22467 -51.83925 1.000 20.96574 N ? A ? 85 1 + ATOM 656 CA . CYS A 85 ? -8.19981 6.81281 -50.74853 1.000 22.68665 C ? A ? 85 1 + ATOM 657 C . CYS A 85 ? -8.07745 7.68213 -49.49786 1.000 24.92915 C ? A ? 85 1 + ATOM 658 O . CYS A 85 ? -8.56462 7.28298 -48.43317 1.000 23.52883 O ? A ? 85 1 + ATOM 659 CB . CYS A 85 ? -7.94223 5.35132 -50.37979 1.000 20.44404 C ? A ? 85 1 + ATOM 660 SG . CYS A 85 ? -8.41582 4.16304 -51.65795 1.000 24.31201 S ? A ? 85 1 + ATOM 661 N . VAL A 86 ? -7.45109 8.85316 -49.59128 1.000 19.84771 N ? A ? 86 1 + ATOM 662 CA . VAL A 86 ? -7.37039 9.75698 -48.45172 1.000 23.39283 C ? A ? 86 1 + ATOM 663 C . VAL A 86 ? -7.97555 11.09779 -48.83493 1.000 23.83585 C ? A ? 86 1 + ATOM 664 O . VAL A 86 ? -7.93504 11.52086 -49.99527 1.000 25.14270 O ? A ? 86 1 + ATOM 665 CB . VAL A 86 ? -5.92455 9.94292 -47.93565 1.000 25.78307 C ? A ? 86 1 + ATOM 666 CG1 . VAL A 86 ? -5.40127 8.64878 -47.32634 1.000 24.55282 C ? A ? 86 1 + ATOM 667 CG2 . VAL A 86 ? -5.02071 10.42543 -49.04847 1.000 29.90113 C ? A ? 86 1 + ATOM 668 N . LEU A 87 ? -8.54927 11.76226 -47.84044 1.000 24.34130 N ? A ? 87 1 + ATOM 669 CA . LEU A 87 ? -9.08816 13.09978 -48.00845 1.000 27.23059 C ? A ? 87 1 + ATOM 670 C . LEU A 87 ? -8.05909 14.11952 -47.54894 1.000 28.83305 C ? A ? 87 1 + ATOM 671 O . LEU A 87 ? -7.39836 13.93118 -46.52453 1.000 27.19383 O ? A ? 87 1 + ATOM 672 CB . LEU A 87 ? -10.37652 13.26465 -47.20480 1.000 32.54898 C ? A ? 87 1 + ATOM 673 CG . LEU A 87 ? -11.63165 13.68207 -47.95904 1.000 41.86770 C ? A ? 87 1 + ATOM 674 CD1 . LEU A 87 ? -12.03567 12.61092 -48.95562 1.000 44.99013 C ? A ? 87 1 + ATOM 675 CD2 . LEU A 87 ? -12.74001 13.93164 -46.96341 1.000 35.47202 C ? A ? 87 1 + ATOM 676 N . LYS A 88 ? -7.92483 15.19869 -48.31322 1.000 30.69093 N ? A ? 88 1 + ATOM 677 CA . LYS A 88 ? -7.02774 16.29848 -47.97656 1.000 28.85911 C ? A ? 88 1 + ATOM 678 C . LYS A 88 ? -7.88258 17.52255 -47.67825 1.000 32.79353 C ? A ? 88 1 + ATOM 679 O . LYS A 88 ? -8.45950 18.12059 -48.59210 1.000 36.33289 O ? A ? 88 1 + ATOM 680 CB . LYS A 88 ? -6.03612 16.56834 -49.10837 1.000 26.02444 C ? A ? 88 1 + ATOM 681 CG . LYS A 88 ? -5.29701 15.31968 -49.57265 1.000 37.94675 C ? A ? 88 1 + ATOM 682 CD . LYS A 88 ? -3.84615 15.61491 -49.91751 1.000 35.52711 C ? A ? 88 1 + ATOM 683 CE . LYS A 88 ? -3.72949 16.53004 -51.12024 1.000 35.81636 C ? A ? 88 1 + ATOM 684 NZ . LYS A 88 ? -2.30846 16.88840 -51.40095 1.000 48.06151 N ? A ? 88 1 + ATOM 685 N . LEU A 89 ? -7.97373 17.88425 -46.40197 1.000 32.83428 N ? A ? 89 1 + ATOM 686 CA . LEU A 89 ? -8.77923 19.01337 -45.94849 1.000 34.14128 C ? A ? 89 1 + ATOM 687 C . LEU A 89 ? -7.84828 20.17548 -45.62552 1.000 34.96667 C ? A ? 89 1 + ATOM 688 O . LEU A 89 ? -7.05174 20.09475 -44.68359 1.000 34.86991 O ? A ? 89 1 + ATOM 689 CB . LEU A 89 ? -9.60893 18.63270 -44.72557 1.000 29.33379 C ? A ? 89 1 + ATOM 690 CG . LEU A 89 ? -10.48136 17.38557 -44.83925 1.000 29.95922 C ? A ? 89 1 + ATOM 691 CD1 . LEU A 89 ? -11.19650 17.13913 -43.52265 1.000 26.99820 C ? A ? 89 1 + ATOM 692 CD2 . LEU A 89 ? -11.47446 17.53312 -45.97822 1.000 26.71401 C ? A ? 89 1 + ATOM 693 N . LYS A 90 ? -7.94437 21.25299 -46.40149 1.000 30.79599 N ? A ? 90 1 + ATOM 694 CA . LYS A 90 ? -7.17941 22.45335 -46.09880 1.000 33.32224 C ? A ? 90 1 + ATOM 695 C . LYS A 90 ? -7.88827 23.24112 -45.00264 1.000 38.87865 C ? A ? 90 1 + ATOM 696 O . LYS A 90 ? -9.09348 23.50001 -45.08987 1.000 33.43667 O ? A ? 90 1 + ATOM 697 CB . LYS A 90 ? -6.98829 23.31543 -47.34836 1.000 35.66225 C ? A ? 90 1 + ATOM 698 CG . LYS A 90 ? -5.88284 24.35733 -47.19096 1.000 35.16980 C ? A ? 90 1 + ATOM 699 CD . LYS A 90 ? -5.42524 24.93517 -48.52208 1.000 40.70938 C ? A ? 90 1 + ATOM 700 CE . LYS A 90 ? -6.34247 26.05473 -48.99717 1.000 54.62323 C ? A ? 90 1 + ATOM 701 NZ . LYS A 90 ? -5.82152 26.73750 -50.21732 1.000 52.34130 N ? A ? 90 1 + ATOM 702 N . VAL A 91 ? -7.14088 23.60268 -43.96376 1.000 33.75553 N ? A ? 91 1 + ATOM 703 CA . VAL A 91 ? -7.67714 24.32802 -42.82247 1.000 32.85333 C ? A ? 91 1 + ATOM 704 C . VAL A 91 ? -7.07039 25.72648 -42.79004 1.000 40.46359 C ? A ? 91 1 + ATOM 705 O . VAL A 91 ? -6.04470 26.00769 -43.41844 1.000 41.08458 O ? A ? 91 1 + ATOM 706 CB . VAL A 91 ? -7.42096 23.58369 -41.49555 1.000 35.55327 C ? A ? 91 1 + ATOM 707 CG1 . VAL A 91 ? -8.29181 22.33540 -41.40616 1.000 30.15613 C ? A ? 91 1 + ATOM 708 CG2 . VAL A 91 ? -5.95124 23.21589 -41.36963 1.000 35.38905 C ? A ? 91 1 + ATOM 709 N . ASP A 92 ? -7.72118 26.61510 -42.03322 1.000 42.91220 N ? A ? 92 1 + ATOM 710 CA . ASP A 92 ? -7.32376 28.01779 -41.97793 1.000 53.29363 C ? A ? 92 1 + ATOM 711 C . ASP A 92 ? -6.10988 28.26737 -41.09088 1.000 49.05434 C ? A ? 92 1 + ATOM 712 O . ASP A 92 ? -5.55628 29.37138 -41.12645 1.000 47.34855 O ? A ? 92 1 + ATOM 713 CB . ASP A 92 ? -8.50186 28.88714 -41.50650 1.000 42.19843 C ? A ? 92 1 + ATOM 714 CG . ASP A 92 ? -8.90434 28.62271 -40.05640 1.000 54.81340 C ? A ? 92 1 + ATOM 715 OD1 . ASP A 92 ? -8.58007 27.54638 -39.50839 1.000 50.48525 O ? A ? 92 1 + ATOM 716 OD2 . ASP A 92 ? -9.56825 29.50140 -39.46665 1.000 63.06226 O ? A ? 92 1 + ATOM 717 N . THR A 93 ? -5.67617 27.28099 -40.31093 1.000 48.63324 N ? A ? 93 1 + ATOM 718 CA . THR A 93 ? -4.54062 27.44146 -39.41338 1.000 48.98849 C ? A ? 93 1 + ATOM 719 C . THR A 93 ? -3.55091 26.31261 -39.65100 1.000 36.93382 C ? A ? 93 1 + ATOM 720 O . THR A 93 ? -3.94287 25.14537 -39.72921 1.000 32.95148 O ? A ? 93 1 + ATOM 721 CB . THR A 93 ? -4.98902 27.46234 -37.94439 1.000 48.43202 C ? A ? 93 1 + ATOM 722 OG1 . THR A 93 ? -5.93303 26.40968 -37.71392 1.000 61.13498 O ? A ? 93 1 + ATOM 723 CG2 . THR A 93 ? -5.63824 28.79455 -37.60672 1.000 50.49903 C ? A ? 93 1 + ATOM 724 N . ALA A 94 ? -2.27691 26.66365 -39.78597 1.000 42.48001 N ? A ? 94 1 + ATOM 725 CA . ALA A 94 ? -1.22748 25.66294 -39.89099 1.000 37.29615 C ? A ? 94 1 + ATOM 726 C . ALA A 94 ? -0.89212 25.12911 -38.50810 1.000 32.62890 C ? A ? 94 1 + ATOM 727 O . ALA A 94 ? -0.89544 25.87211 -37.52585 1.000 34.19775 O ? A ? 94 1 + ATOM 728 CB . ALA A 94 ? 0.02326 26.25483 -40.53975 1.000 34.60552 C ? A ? 94 1 + ATOM 729 N . ASN A 95 ? -0.61018 23.84154 -38.43382 1.000 30.38081 N ? A ? 95 1 + ATOM 730 CA . ASN A 95 ? -0.24433 23.22001 -37.16832 1.000 29.59251 C ? A ? 95 1 + ATOM 731 C . ASN A 95 ? 1.10753 23.74985 -36.70816 1.000 31.23849 C ? A ? 95 1 + ATOM 732 O . ASN A 95 ? 2.12247 23.47106 -37.36189 1.000 30.21700 O ? A ? 95 1 + ATOM 733 CB . ASN A 95 ? -0.21132 21.69760 -37.32185 1.000 29.42833 C ? A ? 95 1 + ATOM 734 CG . ASN A 95 ? 0.01826 20.97830 -36.00756 1.000 30.84906 C ? A ? 95 1 + ATOM 735 OD1 . ASN A 95 ? 0.11459 21.60017 -34.94604 1.000 28.15131 O ? A ? 95 1 + ATOM 736 ND2 . ASN A 95 ? 0.09276 19.65309 -36.07107 1.000 28.63726 N ? A ? 95 1 + ATOM 737 N . PRO A 96 ? 1.17563 24.51357 -35.61282 1.000 32.65066 N ? A ? 96 1 + ATOM 738 CA . PRO A 96 ? 2.47379 25.00489 -35.13358 1.000 41.45650 C ? A ? 96 1 + ATOM 739 C . PRO A 96 ? 3.32941 23.92282 -34.50429 1.000 31.99350 C ? A ? 96 1 + ATOM 740 O . PRO A 96 ? 4.49353 24.18795 -34.17709 1.000 33.74733 O ? A ? 96 1 + ATOM 741 CB . PRO A 96 ? 2.07682 26.06334 -34.09782 1.000 35.79731 C ? A ? 96 1 + ATOM 742 CG . PRO A 96 ? 0.80513 25.52222 -33.53204 1.000 39.04067 C ? A ? 96 1 + ATOM 743 CD . PRO A 96 ? 0.07655 24.91585 -34.71622 1.000 36.25732 C ? A ? 96 1 + ATOM 744 N . LYS A 97 ? 2.78777 22.72208 -34.31752 1.000 32.81144 N ? A ? 97 1 + ATOM 745 CA . LYS A 97 ? 3.54885 21.57897 -33.83949 1.000 34.71507 C ? A ? 97 1 + ATOM 746 C . LYS A 97 ? 3.99330 20.66707 -34.97551 1.000 33.68468 C ? A ? 97 1 + ATOM 747 O . LYS A 97 ? 4.44026 19.54389 -34.71568 1.000 27.79198 O ? A ? 97 1 + ATOM 748 CB . LYS A 97 ? 2.72838 20.77883 -32.82339 1.000 35.01082 C ? A ? 97 1 + ATOM 749 CG . LYS A 97 ? 2.24209 21.56818 -31.61388 1.000 35.22203 C ? A ? 97 1 + ATOM 750 CD . LYS A 97 ? 2.54144 20.82097 -30.31851 1.000 43.20929 C ? A ? 97 1 + ATOM 751 CE . LYS A 97 ? 1.45860 21.03151 -29.26733 1.000 47.59433 C ? A ? 97 1 + ATOM 752 NZ . LYS A 97 ? 0.25030 20.20131 -29.54871 1.000 54.03140 N ? A ? 97 1 + ATOM 753 N . THR A 98 ? 3.86838 21.11924 -36.22104 1.000 30.75924 N ? A ? 98 1 + ATOM 754 CA . THR A 98 ? 4.26375 20.32388 -37.37606 1.000 27.08051 C ? A ? 98 1 + ATOM 755 C . THR A 98 ? 5.74457 19.97575 -37.28429 1.000 27.28048 C ? A ? 98 1 + ATOM 756 O . THR A 98 ? 6.58741 20.88648 -37.25215 1.000 28.90034 O ? A ? 98 1 + ATOM 757 CB . THR A 98 ? 3.99057 21.07672 -38.67922 1.000 26.97426 C ? A ? 98 1 + ATOM 758 OG1 . THR A 98 ? 2.60179 21.41677 -38.76389 1.000 29.55242 O ? A ? 98 1 + ATOM 759 CG2 . THR A 98 ? 4.37231 20.22230 -39.88008 1.000 25.99136 C ? A ? 98 1 + ATOM 760 N . PRO A 99 ? 6.10558 18.70141 -37.23086 1.000 25.31169 N ? A ? 99 1 + ATOM 761 CA . PRO A 99 ? 7.51733 18.32685 -37.19678 1.000 25.41911 C ? A ? 99 1 + ATOM 762 C . PRO A 99 ? 8.08044 18.26164 -38.61029 1.000 27.24385 C ? A ? 99 1 + ATOM 763 O . PRO A 99 ? 7.35303 18.32955 -39.60257 1.000 25.38908 O ? A ? 99 1 + ATOM 764 CB . PRO A 99 ? 7.48324 16.93525 -36.55557 1.000 27.45489 C ? A ? 99 1 + ATOM 765 CG . PRO A 99 ? 6.19122 16.35567 -37.06396 1.000 25.91156 C ? A ? 99 1 + ATOM 766 CD . PRO A 99 ? 5.22302 17.51969 -37.20018 1.000 26.44650 C ? A ? 99 1 + ATOM 767 N . LYS A 100 ? 9.40149 18.14358 -38.67919 1.000 26.75463 N ? A ? 100 1 + ATOM 768 CA . LYS A 100 ? 10.04545 17.78251 -39.93292 1.000 30.52405 C ? A ? 100 1 + ATOM 769 C . LYS A 100 ? 9.55120 16.40543 -40.35474 1.000 30.93772 C ? A ? 100 1 + ATOM 770 O . LYS A 100 ? 9.73353 15.42320 -39.62853 1.000 32.54351 O ? A ? 100 1 + ATOM 771 CB . LYS A 100 ? 11.56141 17.78965 -39.75948 1.000 31.78386 C ? A ? 100 1 + ATOM 772 CG . LYS A 100 ? 12.34154 18.03638 -41.03157 1.000 42.35450 C ? A ? 100 1 + ATOM 773 CD . LYS A 100 ? 13.82864 18.15094 -40.73075 1.000 56.08920 C ? A ? 100 1 + ATOM 774 CE . LYS A 100 ? 14.08851 19.09802 -39.56600 1.000 38.20898 C ? A ? 100 1 + ATOM 775 NZ . LYS A 100 ? 15.54819 19.28025 -39.32354 1.000 49.82440 N ? A ? 100 1 + ATOM 776 N . TYR A 101 ? 8.89446 16.33193 -41.50849 1.000 24.95192 N ? A ? 101 1 + ATOM 777 CA . TYR A 101 ? 8.18415 15.11960 -41.88119 1.000 29.82125 C ? A ? 101 1 + ATOM 778 C . TYR A 101 ? 8.40110 14.80729 -43.35179 1.000 28.07440 C ? A ? 101 1 + ATOM 779 O . TYR A 101 ? 8.84194 15.64755 -44.13920 1.000 27.12013 O ? A ? 101 1 + ATOM 780 CB . TYR A 101 ? 6.68132 15.22565 -41.58773 1.000 30.26948 C ? A ? 101 1 + ATOM 781 CG . TYR A 101 ? 5.88800 16.07763 -42.56640 1.000 31.06092 C ? A ? 101 1 + ATOM 782 CD1 . TYR A 101 ? 5.70370 17.43743 -42.34500 1.000 28.36975 C ? A ? 101 1 + ATOM 783 CD2 . TYR A 101 ? 5.29884 15.51480 -43.69386 1.000 26.43020 C ? A ? 101 1 + ATOM 784 CE1 . TYR A 101 ? 4.96976 18.21538 -43.22548 1.000 30.32338 C ? A ? 101 1 + ATOM 785 CE2 . TYR A 101 ? 4.56596 16.28683 -44.58222 1.000 31.08409 C ? A ? 101 1 + ATOM 786 CZ . TYR A 101 ? 4.40350 17.63532 -44.34188 1.000 31.22444 C ? A ? 101 1 + ATOM 787 OH . TYR A 101 ? 3.67421 18.40780 -45.22048 1.000 42.62422 O ? A ? 101 1 + ATOM 788 N . LYS A 102 ? 8.05388 13.57514 -43.70995 1.000 31.72629 N ? A ? 102 1 + ATOM 789 CA . LYS A 102 ? 8.18196 13.06652 -45.06475 1.000 28.57882 C ? A ? 102 1 + ATOM 790 C . LYS A 102 ? 7.20566 11.91032 -45.21358 1.000 29.35752 C ? A ? 102 1 + ATOM 791 O . LYS A 102 ? 6.91977 11.20152 -44.24551 1.000 26.99934 O ? A ? 102 1 + ATOM 792 CB . LYS A 102 ? 9.61870 12.61659 -45.34590 1.000 32.22478 C ? A ? 102 1 + ATOM 793 CG . LYS A 102 ? 9.88345 12.14639 -46.75572 1.000 44.14060 C ? A ? 102 1 + ATOM 794 CD . LYS A 102 ? 11.32955 11.70326 -46.89670 1.000 48.15762 C ? A ? 102 1 + ATOM 795 CE . LYS A 102 ? 11.69118 10.67298 -45.83550 1.000 53.97623 C ? A ? 102 1 + ATOM 796 NZ . LYS A 102 ? 12.98713 9.99548 -46.12965 1.000 51.18499 N ? A ? 102 1 + ATOM 797 N . PHE A 103 ? 6.67729 11.74145 -46.42120 1.000 23.22314 N ? A ? 103 1 + ATOM 798 CA . PHE A 103 ? 5.79802 10.62207 -46.73259 1.000 34.01240 C ? A ? 103 1 + ATOM 799 C . PHE A 103 ? 6.58941 9.56489 -47.48959 1.000 31.05911 C ? A ? 103 1 + ATOM 800 O . PHE A 103 ? 7.20629 9.86329 -48.51820 1.000 36.79747 O ? A ? 103 1 + ATOM 801 CB . PHE A 103 ? 4.59241 11.06933 -47.56308 1.000 28.97558 C ? A ? 103 1 + ATOM 802 CG . PHE A 103 ? 3.61235 11.92694 -46.81052 1.000 26.54031 C ? A ? 103 1 + ATOM 803 CD1 . PHE A 103 ? 3.63880 11.99161 -45.42587 1.000 25.80086 C ? A ? 103 1 + ATOM 804 CD2 . PHE A 103 ? 2.65585 12.66231 -47.49258 1.000 27.75746 C ? A ? 103 1 + ATOM 805 CE1 . PHE A 103 ? 2.73467 12.77820 -44.73653 1.000 24.73525 C ? A ? 103 1 + ATOM 806 CE2 . PHE A 103 ? 1.74750 13.45134 -46.80999 1.000 27.12127 C ? A ? 103 1 + ATOM 807 CZ . PHE A 103 ? 1.78676 13.50918 -45.42976 1.000 24.23962 C ? A ? 103 1 + ATOM 808 N . VAL A 104 ? 6.58232 8.33544 -46.97546 1.000 25.56589 N ? A ? 104 1 + ATOM 809 CA . VAL A 104 ? 7.25807 7.22614 -47.63186 1.000 26.81843 C ? A ? 104 1 + ATOM 810 C . VAL A 104 ? 6.27893 6.07308 -47.78391 1.000 25.89710 C ? A ? 104 1 + ATOM 811 O . VAL A 104 ? 5.29725 5.95387 -47.04832 1.000 28.93988 O ? A ? 104 1 + ATOM 812 CB . VAL A 104 ? 8.52000 6.75711 -46.87260 1.000 35.16517 C ? A ? 104 1 + ATOM 813 CG1 . VAL A 104 ? 9.46701 7.92625 -46.64108 1.000 32.53946 C ? A ? 104 1 + ATOM 814 CG2 . VAL A 104 ? 8.14154 6.07813 -45.55875 1.000 31.86846 C ? A ? 104 1 + ATOM 815 N . ARG A 105 ? 6.55659 5.22629 -48.76845 1.000 30.83252 N ? A ? 105 1 + ATOM 816 CA . ARG A 105 ? 5.81085 3.99288 -49.00030 1.000 24.77085 C ? A ? 105 1 + ATOM 817 C . ARG A 105 ? 6.77784 2.83811 -48.77077 1.000 24.80173 C ? A ? 105 1 + ATOM 818 O . ARG A 105 ? 7.64750 2.57670 -49.60657 1.000 25.04698 O ? A ? 105 1 + ATOM 819 CB . ARG A 105 ? 5.22165 3.95651 -50.40325 1.000 25.72145 C ? A ? 105 1 + ATOM 820 CG . ARG A 105 ? 4.42591 2.69770 -50.69104 1.000 28.96938 C ? A ? 105 1 + ATOM 821 CD . ARG A 105 ? 3.77608 2.74926 -52.05846 1.000 26.42941 C ? A ? 105 1 + ATOM 822 NE . ARG A 105 ? 2.99559 1.54844 -52.32606 1.000 31.32468 N ? A ? 105 1 + ATOM 823 CZ . ARG A 105 ? 1.75556 1.35466 -51.90008 1.000 23.23075 C ? A ? 105 1 + ATOM 824 NH1 . ARG A 105 ? 1.12379 2.26474 -51.17745 1.000 23.84390 N ? A ? 105 1 + ATOM 825 NH2 . ARG A 105 ? 1.13563 0.21847 -52.20388 1.000 23.44928 N ? A ? 105 1 + ATOM 826 N . ILE A 106 ? 6.62998 2.15018 -47.63960 1.000 26.95259 N ? A ? 106 1 + ATOM 827 CA . ILE A 106 ? 7.59294 1.13056 -47.23968 1.000 27.35490 C ? A ? 106 1 + ATOM 828 C . ILE A 106 ? 7.38488 -0.13568 -48.05624 1.000 25.10097 C ? A ? 106 1 + ATOM 829 O . ILE A 106 ? 6.38830 -0.27398 -48.77297 1.000 26.21731 O ? A ? 106 1 + ATOM 830 CB . ILE A 106 ? 7.50365 0.82828 -45.73181 1.000 27.71994 C ? A ? 106 1 + ATOM 831 CG1 . ILE A 106 ? 6.10318 0.34059 -45.36596 1.000 27.51116 C ? A ? 106 1 + ATOM 832 CG2 . ILE A 106 ? 7.87624 2.05294 -44.91469 1.000 24.51732 C ? A ? 106 1 + ATOM 833 CD1 . ILE A 106 ? 5.98789 -0.12643 -43.93701 1.000 23.27653 C ? A ? 106 1 + ATOM 834 N . GLN A 107 ? 8.33009 -1.05782 -47.95429 1.000 31.69275 N ? A ? 107 1 + ATOM 835 CA . GLN A 107 ? 8.31791 -2.35753 -48.59882 1.000 28.93198 C ? A ? 107 1 + ATOM 836 C . GLN A 107 ? 7.88546 -3.43063 -47.61495 1.000 31.67842 C ? A ? 107 1 + ATOM 837 O . GLN A 107 ? 7.98504 -3.24883 -46.39800 1.000 25.74070 O ? A ? 107 1 + ATOM 838 CB . GLN A 107 ? 9.71000 -2.69537 -49.14527 1.000 32.53610 C ? A ? 107 1 + ATOM 839 CG . GLN A 107 ? 10.10932 -1.91989 -50.38616 1.000 39.51766 C ? A ? 107 1 + ATOM 840 CD . GLN A 107 ? 10.77280 -2.80355 -51.42596 1.000 68.15764 C ? A ? 107 1 + ATOM 841 OE1 . GLN A 107 ? 10.30118 -3.90579 -51.71125 1.000 75.59178 O ? A ? 107 1 + ATOM 842 NE2 . GLN A 107 ? 11.87769 -2.32866 -51.99172 1.000 76.03408 N ? A ? 107 1 + ATOM 843 N . PRO A 108 ? 7.38702 -4.56543 -48.10541 1.000 30.78363 N ? A ? 108 1 + ATOM 844 CA . PRO A 108 ? 7.10541 -5.68633 -47.20243 1.000 28.07396 C ? A ? 108 1 + ATOM 845 C . PRO A 108 ? 8.35965 -6.09710 -46.44456 1.000 30.55019 C ? A ? 108 1 + ATOM 846 O . PRO A 108 ? 9.46415 -6.11781 -46.99262 1.000 30.59974 O ? A ? 108 1 + ATOM 847 CB . PRO A 108 ? 6.61530 -6.79341 -48.14474 1.000 31.22511 C ? A ? 108 1 + ATOM 848 CG . PRO A 108 ? 7.02868 -6.36066 -49.51919 1.000 34.56543 C ? A ? 108 1 + ATOM 849 CD . PRO A 108 ? 7.01039 -4.86945 -49.49406 1.000 28.98805 C ? A ? 108 1 + ATOM 850 N . GLY A 109 ? 8.17953 -6.39835 -45.16075 1.000 28.40414 N ? A ? 109 1 + ATOM 851 CA . GLY A 109 ? 9.26696 -6.71445 -44.27061 1.000 29.22608 C ? A ? 109 1 + ATOM 852 C . GLY A 109 ? 9.71370 -5.56450 -43.39165 1.000 27.80792 C ? A ? 109 1 + ATOM 853 O . GLY A 109 ? 10.34172 -5.80636 -42.35859 1.000 35.68712 O ? A ? 109 1 + ATOM 854 N . GLN A 110 ? 9.40488 -4.32627 -43.76546 1.000 31.64570 N ? A ? 110 1 + ATOM 855 C . GLN A 110 ? 8.84150 -2.93702 -41.82499 1.000 27.32190 C ? A ? 110 1 + ATOM 856 O . GLN A 110 ? 7.64541 -3.22251 -41.92411 1.000 28.58959 O ? A ? 110 1 + ATOM 857 CA A GLN A 110 ? 9.81358 -3.17519 -42.97420 0.641 32.26534 C ? A ? 110 1 + ATOM 858 CB A GLN A 110 ? 9.90632 -1.92265 -43.84766 0.641 30.02912 C ? A ? 110 1 + ATOM 859 CG A GLN A 110 ? 11.03463 -1.96165 -44.87040 0.641 34.84656 C ? A ? 110 1 + ATOM 860 CD A GLN A 110 ? 11.35040 -0.59396 -45.44901 0.641 36.63406 C ? A ? 110 1 + ATOM 861 OE1 A GLN A 110 ? 10.72081 -0.15035 -46.40787 0.641 26.23606 O ? A ? 110 1 + ATOM 862 NE2 A GLN A 110 ? 12.33206 0.08288 -44.86200 0.641 43.35830 N ? A ? 110 1 + ATOM 863 CA B GLN A 110 ? 9.81581 -3.18034 -42.97026 0.359 32.15224 C ? A ? 110 1 + ATOM 864 CB B GLN A 110 ? 9.92501 -1.93275 -43.84504 0.359 30.14031 C ? A ? 110 1 + ATOM 865 CG B GLN A 110 ? 11.14088 -1.94896 -44.75308 0.359 34.72745 C ? A ? 110 1 + ATOM 866 CD B GLN A 110 ? 12.42632 -2.18272 -43.98255 0.359 36.77138 C ? A ? 110 1 + ATOM 867 OE1 B GLN A 110 ? 12.80869 -1.37762 -43.13295 0.359 36.15305 O ? A ? 110 1 + ATOM 868 NE2 B GLN A 110 ? 13.09397 -3.29621 -44.26659 0.359 34.08091 N ? A ? 110 1 + ATOM 869 N . THR A 111 ? 9.37090 -2.40332 -40.72884 1.000 26.16779 N ? A ? 111 1 + ATOM 870 CA . THR A 111 ? 8.60199 -2.15125 -39.52108 1.000 25.42214 C ? A ? 111 1 + ATOM 871 C . THR A 111 ? 8.35377 -0.66131 -39.33390 1.000 23.56567 C ? A ? 111 1 + ATOM 872 O . THR A 111 ? 9.02186 0.18807 -39.93049 1.000 23.02999 O ? A ? 111 1 + ATOM 873 CB . THR A 111 ? 9.31734 -2.70066 -38.28164 1.000 24.31899 C ? A ? 111 1 + ATOM 874 OG1 . THR A 111 ? 10.62144 -2.11136 -38.18146 1.000 25.35473 O ? A ? 111 1 + ATOM 875 CG2 . THR A 111 ? 9.43977 -4.21874 -38.35630 1.000 24.68854 C ? A ? 111 1 + ATOM 876 N . PHE A 112 ? 7.38171 -0.36010 -38.47613 1.000 23.83785 N ? A ? 112 1 + ATOM 877 CA . PHE A 112 ? 7.05086 1.01390 -38.12864 1.000 24.38842 C ? A ? 112 1 + ATOM 878 C . PHE A 112 ? 6.26337 1.01010 -36.82752 1.000 25.15225 C ? A ? 112 1 + ATOM 879 O . PHE A 112 ? 5.72425 -0.01872 -36.40861 1.000 28.10445 O ? A ? 112 1 + ATOM 880 CB . PHE A 112 ? 6.26437 1.71060 -39.24724 1.000 19.97094 C ? A ? 112 1 + ATOM 881 CG . PHE A 112 ? 5.01277 0.98688 -39.66312 1.000 18.86193 C ? A ? 112 1 + ATOM 882 CD1 . PHE A 112 ? 5.05786 -0.01879 -40.61584 1.000 22.65636 C ? A ? 112 1 + ATOM 883 CD2 . PHE A 112 ? 3.78746 1.32446 -39.11587 1.000 19.35363 C ? A ? 112 1 + ATOM 884 CE1 . PHE A 112 ? 3.90307 -0.67941 -41.01058 1.000 21.28879 C ? A ? 112 1 + ATOM 885 CE2 . PHE A 112 ? 2.62970 0.66904 -39.50349 1.000 23.73957 C ? A ? 112 1 + ATOM 886 CZ . PHE A 112 ? 2.68722 -0.33498 -40.45208 1.000 24.31185 C ? A ? 112 1 + ATOM 887 N . SER A 113 ? 6.22276 2.17476 -36.18487 1.000 20.17636 N ? A ? 113 1 + ATOM 888 CA . SER A 113 ? 5.45322 2.36387 -34.96391 1.000 19.85174 C ? A ? 113 1 + ATOM 889 C . SER A 113 ? 4.05749 2.87070 -35.30738 1.000 25.62375 C ? A ? 113 1 + ATOM 890 O . SER A 113 ? 3.90008 3.76372 -36.14864 1.000 21.31392 O ? A ? 113 1 + ATOM 891 CB . SER A 113 ? 6.15171 3.35188 -34.03041 1.000 20.85339 C ? A ? 113 1 + ATOM 892 OG . SER A 113 ? 7.42244 2.87193 -33.63411 1.000 27.12430 O ? A ? 113 1 + ATOM 893 N . VAL A 114 ? 3.04946 2.30523 -34.65092 1.000 18.46186 N ? A ? 114 1 + ATOM 894 CA . VAL A 114 ? 1.66558 2.72784 -34.81833 1.000 17.71899 C ? A ? 114 1 + ATOM 895 C . VAL A 114 ? 1.24782 3.50578 -33.58087 1.000 19.39386 C ? A ? 114 1 + ATOM 896 O . VAL A 114 ? 1.46295 3.05195 -32.44938 1.000 19.23185 O ? A ? 114 1 + ATOM 897 CB . VAL A 114 ? 0.73677 1.52369 -35.05287 1.000 19.76689 C ? A ? 114 1 + ATOM 898 CG1 . VAL A 114 ? -0.72305 1.95196 -34.96403 1.000 18.35848 C ? A ? 114 1 + ATOM 899 CG2 . VAL A 114 ? 1.02473 0.89510 -36.39974 1.000 16.98863 C ? A ? 114 1 + ATOM 900 N . LEU A 115 ? 0.66567 4.68244 -33.79118 1.000 19.61537 N ? A ? 115 1 + ATOM 901 CA . LEU A 115 ? 0.06823 5.46337 -32.71492 1.000 18.75220 C ? A ? 115 1 + ATOM 902 C . LEU A 115 ? -1.44078 5.28194 -32.82986 1.000 20.01381 C ? A ? 115 1 + ATOM 903 O . LEU A 115 ? -2.08812 5.90124 -33.67815 1.000 20.18604 O ? A ? 115 1 + ATOM 904 CB . LEU A 115 ? 0.47510 6.92922 -32.80559 1.000 19.35619 C ? A ? 115 1 + ATOM 905 CG . LEU A 115 ? -0.16696 7.82578 -31.74932 1.000 26.10262 C ? A ? 115 1 + ATOM 906 CD1 . LEU A 115 ? 0.33832 7.46935 -30.35693 1.000 25.59600 C ? A ? 115 1 + ATOM 907 CD2 . LEU A 115 ? 0.08265 9.29162 -32.06101 1.000 34.96010 C ? A ? 115 1 + ATOM 908 N . ALA A 116 ? -1.99849 4.41687 -31.98520 1.000 19.68714 N ? A ? 116 1 + ATOM 909 CA . ALA A 116 ? -3.42446 4.12655 -32.03369 1.000 24.67786 C ? A ? 116 1 + ATOM 910 C . ALA A 116 ? -4.20422 5.27470 -31.41119 1.000 21.45228 C ? A ? 116 1 + ATOM 911 O . ALA A 116 ? -3.88666 5.72537 -30.30645 1.000 30.28267 O ? A ? 116 1 + ATOM 912 CB . ALA A 116 ? -3.73272 2.81684 -31.31179 1.000 27.89029 C ? A ? 116 1 + ATOM 913 N . CYS A 117 ? -5.22072 5.75150 -32.12412 1.000 23.05379 N ? A ? 117 1 + ATOM 914 CA . CYS A 117 ? -5.96745 6.93047 -31.71560 1.000 25.68163 C ? A ? 117 1 + ATOM 915 C . CYS A 117 ? -7.46366 6.68604 -31.84330 1.000 28.05759 C ? A ? 117 1 + ATOM 916 O . CYS A 117 ? -7.91857 5.92733 -32.70408 1.000 20.69592 O ? A ? 117 1 + ATOM 917 CB . CYS A 117 ? -5.57426 8.15665 -32.54885 1.000 21.31695 C ? A ? 117 1 + ATOM 918 SG . CYS A 117 ? -3.86146 8.67786 -32.33033 1.000 28.69109 S ? A ? 117 1 + ATOM 919 N . TYR A 118 ? -8.22104 7.34109 -30.96486 1.000 26.37752 N ? A ? 118 1 + ATOM 920 CA . TYR A 118 ? -9.67679 7.32053 -30.98965 1.000 27.11501 C ? A ? 118 1 + ATOM 921 C . TYR A 118 ? -10.16977 8.71588 -30.64723 1.000 29.61339 C ? A ? 118 1 + ATOM 922 O . TYR A 118 ? -9.75175 9.29052 -29.63713 1.000 29.52896 O ? A ? 118 1 + ATOM 923 CB . TYR A 118 ? -10.23833 6.28197 -30.00972 1.000 26.80457 C ? A ? 118 1 + ATOM 924 CG . TYR A 118 ? -9.76416 4.87744 -30.31954 1.000 29.55253 C ? A ? 118 1 + ATOM 925 CD1 . TYR A 118 ? -8.58405 4.38523 -29.77765 1.000 26.10141 C ? A ? 118 1 + ATOM 926 CD2 . TYR A 118 ? -10.48143 4.05636 -31.17859 1.000 31.07176 C ? A ? 118 1 + ATOM 927 CE1 . TYR A 118 ? -8.14019 3.11123 -30.07172 1.000 35.16037 C ? A ? 118 1 + ATOM 928 CE2 . TYR A 118 ? -10.04895 2.78101 -31.47358 1.000 30.91273 C ? A ? 118 1 + ATOM 929 CZ . TYR A 118 ? -8.87691 2.31451 -30.92055 1.000 28.12493 C ? A ? 118 1 + ATOM 930 OH . TYR A 118 ? -8.44149 1.04547 -31.21524 1.000 36.66063 O ? A ? 118 1 + ATOM 931 N . ASN A 119 ? -11.03193 9.26360 -31.50785 1.000 34.50189 N ? A ? 119 1 + ATOM 932 CA . ASN A 119 ? -11.55763 10.62182 -31.35220 1.000 31.28825 C ? A ? 119 1 + ATOM 933 C . ASN A 119 ? -10.43462 11.65590 -31.32570 1.000 28.59255 C ? A ? 119 1 + ATOM 934 O . ASN A 119 ? -10.51379 12.66483 -30.62449 1.000 28.22382 O ? A ? 119 1 + ATOM 935 CB . ASN A 119 ? -12.43054 10.74145 -30.10095 1.000 30.94620 C ? A ? 119 1 + ATOM 936 CG . ASN A 119 ? -13.72359 9.96445 -30.21870 1.000 41.49785 C ? A ? 119 1 + ATOM 937 OD1 . ASN A 119 ? -14.43200 10.06206 -31.22270 1.000 45.78415 O ? A ? 119 1 + ATOM 938 ND2 . ASN A 119 ? -14.03590 9.17906 -29.19464 1.000 49.63671 N ? A ? 119 1 + ATOM 939 N . GLY A 120 ? -9.37793 11.40491 -32.09455 1.000 26.58448 N ? A ? 120 1 + ATOM 940 CA . GLY A 120 ? -8.25915 12.32017 -32.17332 1.000 31.30055 C ? A ? 120 1 + ATOM 941 C . GLY A 120 ? -7.29725 12.28225 -31.00616 1.000 32.20366 C ? A ? 120 1 + ATOM 942 O . GLY A 120 ? -6.29761 13.00961 -31.02967 1.000 37.76149 O ? A ? 120 1 + ATOM 943 N . SER A 121 ? -7.55688 11.46510 -29.98703 1.000 36.66543 N ? A ? 121 1 + ATOM 944 CA . SER A 121 ? -6.68389 11.37944 -28.82565 1.000 26.66456 C ? A ? 121 1 + ATOM 945 C . SER A 121 ? -5.89598 10.07856 -28.85029 1.000 39.35820 C ? A ? 121 1 + ATOM 946 O . SER A 121 ? -6.48134 9.00531 -29.05346 1.000 29.82565 O ? A ? 121 1 + ATOM 947 CB . SER A 121 ? -7.49541 11.47562 -27.52920 1.000 30.22549 C ? A ? 121 1 + ATOM 948 OG . SER A 121 ? -8.10528 12.75092 -27.40065 1.000 41.66021 O ? A ? 121 1 + ATOM 949 N . PRO A 122 ? -4.58041 10.12566 -28.65859 1.000 35.71360 N ? A ? 122 1 + ATOM 950 CA . PRO A 122 ? -3.78534 8.89291 -28.70242 1.000 36.91990 C ? A ? 122 1 + ATOM 951 C . PRO A 122 ? -4.05528 8.00654 -27.49503 1.000 34.16934 C ? A ? 122 1 + ATOM 952 O . PRO A 122 ? -4.13527 8.47944 -26.35928 1.000 39.18915 O ? A ? 122 1 + ATOM 953 CB . PRO A 122 ? -2.34163 9.40701 -28.71016 1.000 37.04512 C ? A ? 122 1 + ATOM 954 CG . PRO A 122 ? -2.42631 10.73938 -28.02304 1.000 43.06955 C ? A ? 122 1 + ATOM 955 CD . PRO A 122 ? -3.74240 11.32043 -28.46036 1.000 31.62856 C ? A ? 122 1 + ATOM 956 N . SER A 123 ? -4.19061 6.70566 -27.75059 1.000 32.00983 N ? A ? 123 1 + ATOM 957 CA . SER A 123 ? -4.42158 5.72867 -26.69440 1.000 30.61126 C ? A ? 123 1 + ATOM 958 C . SER A 123 ? -3.22294 4.83750 -26.41695 1.000 35.17485 C ? A ? 123 1 + ATOM 959 O . SER A 123 ? -3.07181 4.36268 -25.29000 1.000 37.24602 O ? A ? 123 1 + ATOM 960 CB . SER A 123 ? -5.62564 4.84202 -27.03836 1.000 30.72745 C ? A ? 123 1 + ATOM 961 OG . SER A 123 ? -5.35795 4.02738 -28.16500 1.000 40.68574 O ? A ? 123 1 + ATOM 962 N . GLY A 124 ? -2.37054 4.60457 -27.40443 1.000 29.86333 N ? A ? 124 1 + ATOM 963 CA . GLY A 124 ? -1.22290 3.74293 -27.20368 1.000 28.80277 C ? A ? 124 1 + ATOM 964 C . GLY A 124 ? -0.35380 3.71776 -28.44245 1.000 27.72401 C ? A ? 124 1 + ATOM 965 O . GLY A 124 ? -0.77172 4.12027 -29.53329 1.000 26.26101 O ? A ? 124 1 + ATOM 966 N . VAL A 125 ? 0.87130 3.23757 -28.24909 1.000 24.01551 N ? A ? 125 1 + ATOM 967 CA . VAL A 125 ? 1.85045 3.11827 -29.32068 1.000 25.79766 C ? A ? 125 1 + ATOM 968 C . VAL A 125 ? 2.45108 1.71766 -29.27646 1.000 21.47605 C ? A ? 125 1 + ATOM 969 O . VAL A 125 ? 2.70108 1.17066 -28.19683 1.000 25.63713 O ? A ? 125 1 + ATOM 970 CB . VAL A 125 ? 2.94298 4.20783 -29.21558 1.000 21.75423 C ? A ? 125 1 + ATOM 971 CG1 . VAL A 125 ? 3.67521 4.12498 -27.88614 1.000 27.49167 C ? A ? 125 1 + ATOM 972 CG2 . VAL A 125 ? 3.91235 4.11185 -30.37766 1.000 23.56409 C ? A ? 125 1 + ATOM 973 N . TYR A 126 ? 2.64992 1.12670 -30.45269 1.000 20.67929 N ? A ? 126 1 + ATOM 974 CA . TYR A 126 ? 3.22975 -0.20582 -30.56137 1.000 23.54404 C ? A ? 126 1 + ATOM 975 C . TYR A 126 ? 3.87236 -0.34419 -31.93297 1.000 23.44376 C ? A ? 126 1 + ATOM 976 O . TYR A 126 ? 3.59513 0.43249 -32.85165 1.000 22.81680 O ? A ? 126 1 + ATOM 977 CB . TYR A 126 ? 2.18329 -1.30675 -30.33760 1.000 23.41758 C ? A ? 126 1 + ATOM 978 CG . TYR A 126 ? 0.96129 -1.18807 -31.22019 1.000 22.56594 C ? A ? 126 1 + ATOM 979 CD1 . TYR A 126 ? 0.92429 -1.77687 -32.47780 1.000 21.52144 C ? A ? 126 1 + ATOM 980 CD2 . TYR A 126 ? -0.15873 -0.49047 -30.79229 1.000 28.71132 C ? A ? 126 1 + ATOM 981 CE1 . TYR A 126 ? -0.19344 -1.66775 -33.28511 1.000 21.51747 C ? A ? 126 1 + ATOM 982 CE2 . TYR A 126 ? -1.28022 -0.37653 -31.59090 1.000 29.20083 C ? A ? 126 1 + ATOM 983 CZ . TYR A 126 ? -1.29261 -0.96788 -32.83629 1.000 27.32701 C ? A ? 126 1 + ATOM 984 OH . TYR A 126 ? -2.41011 -0.85779 -33.63356 1.000 27.80602 O ? A ? 126 1 + ATOM 985 N . GLN A 127 ? 4.72669 -1.35337 -32.06052 1.000 23.17020 N ? A ? 127 1 + ATOM 986 CA . GLN A 127 ? 5.50447 -1.57820 -33.27133 1.000 28.17100 C ? A ? 127 1 + ATOM 987 C . GLN A 127 ? 4.85488 -2.65932 -34.13082 1.000 28.07894 C ? A ? 127 1 + ATOM 988 O . GLN A 127 ? 4.40263 -3.68764 -33.61900 1.000 30.92364 O ? A ? 127 1 + ATOM 989 CB . GLN A 127 ? 6.93934 -1.97909 -32.91563 1.000 26.27981 C ? A ? 127 1 + ATOM 990 CG . GLN A 127 ? 7.92160 -1.95896 -34.07932 1.000 34.09193 C ? A ? 127 1 + ATOM 991 CD . GLN A 127 ? 8.52405 -0.58105 -34.31310 1.000 35.39215 C ? A ? 127 1 + ATOM 992 OE1 . GLN A 127 ? 8.01101 0.43183 -33.82625 1.000 29.70075 O ? A ? 127 1 + ATOM 993 NE2 . GLN A 127 ? 9.62233 -0.53829 -35.06002 1.000 33.04299 N ? A ? 127 1 + ATOM 994 N . CYS A 128 ? 4.81433 -2.41994 -35.44135 1.000 33.81421 N ? A ? 128 1 + ATOM 995 CA . CYS A 128 ? 4.19028 -3.32109 -36.40238 1.000 28.52101 C ? A ? 128 1 + ATOM 996 C . CYS A 128 ? 5.14028 -3.58742 -37.55927 1.000 22.93767 C ? A ? 128 1 + ATOM 997 O . CYS A 128 ? 6.09799 -2.84692 -37.78605 1.000 28.83854 O ? A ? 128 1 + ATOM 998 CB . CYS A 128 ? 2.88351 -2.74505 -36.96566 1.000 28.39900 C ? A ? 128 1 + ATOM 999 SG . CYS A 128 ? 1.44986 -2.98584 -35.93392 1.000 39.16833 S ? A ? 128 1 + ATOM 1000 N . ALA A 129 ? 4.84387 -4.64396 -38.31278 1.000 30.82083 N ? A ? 129 1 + ATOM 1001 CA . ALA A 129 ? 5.60631 -4.99621 -39.50161 1.000 27.39448 C ? A ? 129 1 + ATOM 1002 C . ALA A 129 ? 4.66678 -5.16565 -40.68687 1.000 30.82721 C ? A ? 129 1 + ATOM 1003 O . ALA A 129 ? 3.59305 -5.76291 -40.56020 1.000 27.61291 O ? A ? 129 1 + ATOM 1004 CB . ALA A 129 ? 6.41406 -6.28095 -39.28870 1.000 26.99687 C ? A ? 129 1 + ATOM 1005 N . MET A 130 ? 5.07667 -4.63237 -41.83685 1.000 20.71485 N ? A ? 130 1 + ATOM 1006 CA . MET A 130 ? 4.35067 -4.82825 -43.08607 1.000 20.50757 C ? A ? 130 1 + ATOM 1007 C . MET A 130 ? 4.62103 -6.24433 -43.58259 1.000 28.25655 C ? A ? 130 1 + ATOM 1008 O . MET A 130 ? 5.74928 -6.56956 -43.96688 1.000 24.53708 O ? A ? 130 1 + ATOM 1009 CB . MET A 130 ? 4.77582 -3.78428 -44.11447 1.000 26.98219 C ? A ? 130 1 + ATOM 1010 CG . MET A 130 ? 4.01281 -3.84774 -45.42748 1.000 28.17665 C ? A ? 130 1 + ATOM 1011 SD . MET A 130 ? 2.23383 -3.60458 -45.24050 1.000 27.21993 S ? A ? 130 1 + ATOM 1012 CE . MET A 130 ? 2.15973 -1.87575 -44.76753 1.000 21.23971 C ? A ? 130 1 + ATOM 1013 N . ARG A 131 ? 3.59268 -7.09030 -43.56960 1.000 22.93647 N ? A ? 131 1 + ATOM 1014 CA . ARG A 131 ? 3.77676 -8.49114 -43.91371 1.000 23.67938 C ? A ? 131 1 + ATOM 1015 C . ARG A 131 ? 4.02617 -8.64828 -45.41394 1.000 25.89049 C ? A ? 131 1 + ATOM 1016 O . ARG A 131 ? 3.87653 -7.71274 -46.20776 1.000 23.23806 O ? A ? 131 1 + ATOM 1017 CB . ARG A 131 ? 2.55944 -9.31907 -43.49517 1.000 25.40028 C ? A ? 131 1 + ATOM 1018 CG . ARG A 131 ? 2.06807 -9.07191 -42.07151 1.000 29.76293 C ? A ? 131 1 + ATOM 1019 CD . ARG A 131 ? 3.01444 -9.61479 -41.03885 1.000 30.01945 C ? A ? 131 1 + ATOM 1020 NE . ARG A 131 ? 3.08674 -11.06701 -41.10816 1.000 36.21231 N ? A ? 131 1 + ATOM 1021 CZ . ARG A 131 ? 4.01807 -11.79253 -40.50812 1.000 41.61499 C ? A ? 131 1 + ATOM 1022 NH1 . ARG A 131 ? 4.96217 -11.22907 -39.77115 1.000 32.45944 N ? A ? 131 1 + ATOM 1023 NH2 . ARG A 131 ? 4.00689 -13.11414 -40.65766 1.000 45.20757 N ? A ? 131 1 + ATOM 1024 N . HIS A 132 ? 4.41287 -9.86688 -45.79661 1.000 26.02643 N ? A ? 132 1 + ATOM 1025 CA . HIS A 132 ? 4.63314 -10.17198 -47.20551 1.000 26.60759 C ? A ? 132 1 + ATOM 1026 C . HIS A 132 ? 3.37246 -9.95208 -48.03568 1.000 28.83811 C ? A ? 132 1 + ATOM 1027 O . HIS A 132 ? 3.46411 -9.60255 -49.21844 1.000 26.31780 O ? A ? 132 1 + ATOM 1028 CB . HIS A 132 ? 5.12979 -11.61131 -47.34819 1.000 28.90653 C ? A ? 132 1 + ATOM 1029 CG . HIS A 132 ? 5.11945 -12.11944 -48.75614 1.000 40.68385 C ? A ? 132 1 + ATOM 1030 ND1 . HIS A 132 ? 6.12965 -11.84911 -49.65382 1.000 46.84138 N ? A ? 132 1 + ATOM 1031 CD2 . HIS A 132 ? 4.22055 -12.88400 -49.42081 1.000 46.08752 C ? A ? 132 1 + ATOM 1032 CE1 . HIS A 132 ? 5.85448 -12.42603 -50.81022 1.000 39.66439 C ? A ? 132 1 + ATOM 1033 NE2 . HIS A 132 ? 4.70135 -13.05998 -50.69574 1.000 47.51673 N ? A ? 132 1 + ATOM 1034 N . ASN A 133 ? 2.19196 -10.13857 -47.43882 1.000 25.04677 N ? A ? 133 1 + ATOM 1035 CA . ASN A 133 ? 0.92409 -9.94439 -48.13172 1.000 26.89291 C ? A ? 133 1 + ATOM 1036 C . ASN A 133 ? 0.33884 -8.54717 -47.91821 1.000 22.84096 C ? A ? 133 1 + ATOM 1037 O . ASN A 133 ? -0.86062 -8.34482 -48.14500 1.000 22.39593 O ? A ? 133 1 + ATOM 1038 CB . ASN A 133 ? -0.08479 -11.01741 -47.70549 1.000 25.21154 C ? A ? 133 1 + ATOM 1039 CG . ASN A 133 ? -0.41546 -10.96534 -46.22327 1.000 25.73941 C ? A ? 133 1 + ATOM 1040 OD1 . ASN A 133 ? 0.01875 -10.06660 -45.50457 1.000 24.76541 O ? A ? 133 1 + ATOM 1041 ND2 . ASN A 133 ? -1.19612 -11.93554 -45.76057 1.000 27.21743 N ? A ? 133 1 + ATOM 1042 N . PHE A 134 ? 1.16036 -7.59302 -47.47573 1.000 25.64265 N ? A ? 134 1 + ATOM 1043 CA . PHE A 134 ? 0.77332 -6.18920 -47.31046 1.000 20.81374 C ? A ? 134 1 + ATOM 1044 C . PHE A 134 ? -0.35598 -6.00654 -46.29900 1.000 25.96870 C ? A ? 134 1 + ATOM 1045 O . PHE A 134 ? -1.20880 -5.12842 -46.45328 1.000 25.88486 O ? A ? 134 1 + ATOM 1046 CB . PHE A 134 ? 0.41028 -5.54920 -48.65171 1.000 20.99902 C ? A ? 134 1 + ATOM 1047 CG . PHE A 134 ? 1.59233 -5.34472 -49.55391 1.000 25.18720 C ? A ? 134 1 + ATOM 1048 CD1 . PHE A 134 ? 2.50565 -4.32837 -49.30035 1.000 21.96549 C ? A ? 134 1 + ATOM 1049 CD2 . PHE A 134 ? 1.80007 -6.17220 -50.64684 1.000 23.51795 C ? A ? 134 1 + ATOM 1050 CE1 . PHE A 134 ? 3.60179 -4.13908 -50.12165 1.000 23.34672 C ? A ? 134 1 + ATOM 1051 CE2 . PHE A 134 ? 2.89499 -5.98769 -51.47437 1.000 24.85420 C ? A ? 134 1 + ATOM 1052 CZ . PHE A 134 ? 3.79643 -4.96977 -51.21161 1.000 24.80922 C ? A ? 134 1 + ATOM 1053 N . THR A 135 ? -0.35767 -6.81832 -45.24862 1.000 25.09818 N ? A ? 135 1 + ATOM 1054 CA . THR A 135 ? -1.20111 -6.61210 -44.08097 1.000 22.40145 C ? A ? 135 1 + ATOM 1055 C . THR A 135 ? -0.32153 -6.34868 -42.86579 1.000 19.21675 C ? A ? 135 1 + ATOM 1056 O . THR A 135 ? 0.90266 -6.47279 -42.91727 1.000 24.69357 O ? A ? 135 1 + ATOM 1057 CB . THR A 135 ? -2.10684 -7.82452 -43.82364 1.000 21.71775 C ? A ? 135 1 + ATOM 1058 OG1 . THR A 135 ? -1.30081 -8.96853 -43.52010 1.000 27.32581 O ? A ? 135 1 + ATOM 1059 CG2 . THR A 135 ? -2.96063 -8.13000 -45.04181 1.000 23.49875 C ? A ? 135 1 + ATOM 1060 N . ILE A 136 ? -0.95931 -5.96771 -41.75827 1.000 25.28705 N ? A ? 136 1 + ATOM 1061 CA . ILE A 136 ? -0.27129 -5.80782 -40.48300 1.000 25.32176 C ? A ? 136 1 + ATOM 1062 C . ILE A 136 ? -1.10511 -6.44665 -39.38312 1.000 25.06348 C ? A ? 136 1 + ATOM 1063 O . ILE A 136 ? -2.31980 -6.62176 -39.50427 1.000 27.34415 O ? A ? 136 1 + ATOM 1064 CB . ILE A 136 ? 0.01895 -4.33398 -40.11483 1.000 21.88270 C ? A ? 136 1 + ATOM 1065 CG1 . ILE A 136 ? -1.28548 -3.57368 -39.85767 1.000 21.35740 C ? A ? 136 1 + ATOM 1066 CG2 . ILE A 136 ? 0.86385 -3.66295 -41.18641 1.000 23.13252 C ? A ? 136 1 + ATOM 1067 CD1 . ILE A 136 ? -1.06792 -2.13052 -39.45430 1.000 18.82683 C ? A ? 136 1 + ATOM 1068 N . LYS A 137 ? -0.42669 -6.78757 -38.29699 1.000 26.08327 N ? A ? 137 1 + ATOM 1069 CA . LYS A 137 ? -1.04009 -7.38733 -37.11933 1.000 29.29475 C ? A ? 137 1 + ATOM 1070 C . LYS A 137 ? -0.99489 -6.32463 -36.02308 1.000 29.23711 C ? A ? 137 1 + ATOM 1071 O . LYS A 137 ? -0.01861 -6.21263 -35.27987 1.000 32.70590 O ? A ? 137 1 + ATOM 1072 CB . LYS A 137 ? -0.31381 -8.68172 -36.72742 1.000 23.87706 C ? A ? 137 1 + ATOM 1073 CG . LYS A 137 ? -0.08434 -9.61381 -37.91935 1.000 35.56688 C ? A ? 137 1 + ATOM 1074 CD . LYS A 137 ? 0.15382 -11.06920 -37.52421 1.000 32.84702 C ? A ? 137 1 + ATOM 1075 CE . LYS A 137 ? 1.61674 -11.35073 -37.22094 1.000 41.76171 C ? A ? 137 1 + ATOM 1076 NZ . LYS A 137 ? 1.88082 -12.81588 -37.06267 1.000 38.26981 N ? A ? 137 1 + ATOM 1077 N . GLY A 138 ? -2.05592 -5.52563 -35.94776 1.000 25.88368 N ? A ? 138 1 + ATOM 1078 CA . GLY A 138 ? -2.13102 -4.45819 -34.97320 1.000 28.01967 C ? A ? 138 1 + ATOM 1079 C . GLY A 138 ? -3.25824 -4.63181 -33.97916 1.000 29.72643 C ? A ? 138 1 + ATOM 1080 O . GLY A 138 ? -3.76342 -5.73880 -33.78537 1.000 30.33254 O ? A ? 138 1 + ATOM 1081 N . SER A 139 ? -3.65596 -3.53898 -33.33769 1.000 24.91757 N ? A ? 139 1 + ATOM 1082 CA . SER A 139 ? -4.74388 -3.53696 -32.36398 1.000 31.01399 C ? A ? 139 1 + ATOM 1083 C . SER A 139 ? -5.59268 -2.30562 -32.66328 1.000 28.83757 C ? A ? 139 1 + ATOM 1084 O . SER A 139 ? -5.25626 -1.19288 -32.24440 1.000 30.92781 O ? A ? 139 1 + ATOM 1085 CB . SER A 139 ? -4.20903 -3.52586 -30.93608 1.000 27.93843 C ? A ? 139 1 + ATOM 1086 OG . SER A 139 ? -5.25828 -3.65496 -29.98988 1.000 37.59544 O ? A ? 139 1 + ATOM 1087 N . PHE A 140 ? -6.68128 -2.50762 -33.40341 1.000 23.98952 N ? A ? 140 1 + ATOM 1088 CA . PHE A 140 ? -7.53984 -1.42573 -33.86753 1.000 26.35806 C ? A ? 140 1 + ATOM 1089 C . PHE A 140 ? -8.99043 -1.76879 -33.56878 1.000 31.80756 C ? A ? 140 1 + ATOM 1090 O . PHE A 140 ? -9.43606 -2.88664 -33.84760 1.000 30.14184 O ? A ? 140 1 + ATOM 1091 CB . PHE A 140 ? -7.36235 -1.18120 -35.37115 1.000 23.94558 C ? A ? 140 1 + ATOM 1092 CG . PHE A 140 ? -5.99991 -0.67210 -35.75266 1.000 26.98192 C ? A ? 140 1 + ATOM 1093 CD1 . PHE A 140 ? -5.65366 0.65060 -35.53702 1.000 27.89068 C ? A ? 140 1 + ATOM 1094 CD2 . PHE A 140 ? -5.07192 -1.51095 -36.34405 1.000 28.12913 C ? A ? 140 1 + ATOM 1095 CE1 . PHE A 140 ? -4.40477 1.12277 -35.89350 1.000 22.77619 C ? A ? 140 1 + ATOM 1096 CE2 . PHE A 140 ? -3.82408 -1.03944 -36.70235 1.000 25.14437 C ? A ? 140 1 + ATOM 1097 CZ . PHE A 140 ? -3.49386 0.27919 -36.47668 1.000 20.72650 C ? A ? 140 1 + ATOM 1098 N . LEU A 141 ? -9.71730 -0.80792 -33.00377 1.000 31.87579 N ? A ? 141 1 + ATOM 1099 CA . LEU A 141 ? -11.13537 -0.91759 -32.70955 1.000 29.40698 C ? A ? 141 1 + ATOM 1100 C . LEU A 141 ? -11.91207 0.00613 -33.64387 1.000 31.21409 C ? A ? 141 1 + ATOM 1101 O . LEU A 141 ? -11.34042 0.64616 -34.53365 1.000 23.97582 O ? A ? 141 1 + ATOM 1102 CB . LEU A 141 ? -11.40108 -0.57702 -31.24005 1.000 29.21883 C ? A ? 141 1 + ATOM 1103 CG . LEU A 141 ? -10.79393 -1.45840 -30.14941 1.000 29.67183 C ? A ? 141 1 + ATOM 1104 CD1 . LEU A 141 ? -11.08768 -0.86849 -28.78261 1.000 35.95376 C ? A ? 141 1 + ATOM 1105 CD2 . LEU A 141 ? -11.33010 -2.87798 -30.23934 1.000 33.43711 C ? A ? 141 1 + ATOM 1106 N . ASN A 142 ? -13.22416 0.08854 -33.42989 1.000 32.51897 N ? A ? 142 1 + ATOM 1107 CA . ASN A 142 ? -14.03147 1.06026 -34.15513 1.000 34.42284 C ? A ? 142 1 + ATOM 1108 C . ASN A 142 ? -13.56838 2.47214 -33.82313 1.000 30.84732 C ? A ? 142 1 + ATOM 1109 O . ASN A 142 ? -13.32211 2.80244 -32.65923 1.000 28.11460 O ? A ? 142 1 + ATOM 1110 CB . ASN A 142 ? -15.51020 0.89564 -33.80837 1.000 30.14072 C ? A ? 142 1 + ATOM 1111 CG . ASN A 142 ? -16.14515 -0.29034 -34.50529 1.000 40.85528 C ? A ? 142 1 + ATOM 1112 OD1 . ASN A 142 ? -15.78261 -0.63125 -35.63038 1.000 54.54937 O ? A ? 142 1 + ATOM 1113 ND2 . ASN A 142 ? -17.10372 -0.92395 -33.83985 1.000 46.28427 N ? A ? 142 1 + ATOM 1114 N . GLY A 143 ? -13.43572 3.30064 -34.85273 1.000 24.95673 N ? A ? 143 1 + ATOM 1115 CA . GLY A 143 ? -12.98976 4.66344 -34.67255 1.000 30.18897 C ? A ? 143 1 + ATOM 1116 C . GLY A 143 ? -11.49246 4.85619 -34.63984 1.000 27.64554 C ? A ? 143 1 + ATOM 1117 O . GLY A 143 ? -11.03556 5.94909 -34.28791 1.000 27.53136 O ? A ? 143 1 + ATOM 1118 N . SER A 144 ? -10.71153 3.83926 -34.99179 1.000 21.79255 N ? A ? 144 1 + ATOM 1119 CA . SER A 144 ? -9.26317 3.97465 -35.01193 1.000 21.82377 C ? A ? 144 1 + ATOM 1120 C . SER A 144 ? -8.72520 4.37645 -36.37713 1.000 23.15912 C ? A ? 144 1 + ATOM 1121 O . SER A 144 ? -7.52094 4.62532 -36.49967 1.000 21.00787 O ? A ? 144 1 + ATOM 1122 CB . SER A 144 ? -8.59715 2.66610 -34.56714 1.000 19.60171 C ? A ? 144 1 + ATOM 1123 OG . SER A 144 ? -8.92422 1.60316 -35.44139 1.000 21.42684 O ? A ? 144 1 + ATOM 1124 N . CYS A 145 ? -9.57995 4.44240 -37.39653 1.000 26.00551 N ? A ? 145 1 + ATOM 1125 CA . CYS A 145 ? -9.13072 4.82892 -38.72664 1.000 21.39848 C ? A ? 145 1 + ATOM 1126 C . CYS A 145 ? -8.57598 6.24500 -38.71348 1.000 21.71971 C ? A ? 145 1 + ATOM 1127 O . CYS A 145 ? -9.07801 7.12226 -38.00583 1.000 19.30007 O ? A ? 145 1 + ATOM 1128 CB . CYS A 145 ? -10.27921 4.71788 -39.72625 1.000 21.07535 C ? A ? 145 1 + ATOM 1129 SG . CYS A 145 ? -10.67284 3.01193 -40.18471 1.000 25.42633 S ? A ? 145 1 + ATOM 1130 N . GLY A 146 ? -7.53266 6.46446 -39.50961 1.000 17.84949 N ? A ? 146 1 + ATOM 1131 CA . GLY A 146 ? -6.78042 7.69511 -39.45569 1.000 23.90970 C ? A ? 146 1 + ATOM 1132 C . GLY A 146 ? -5.56685 7.64304 -38.55730 1.000 20.39086 C ? A ? 146 1 + ATOM 1133 O . GLY A 146 ? -4.72437 8.54724 -38.63023 1.000 18.19754 O ? A ? 146 1 + ATOM 1134 N . SER A 147 ? -5.46502 6.62583 -37.70068 1.000 20.23094 N ? A ? 147 1 + ATOM 1135 CA . SER A 147 ? -4.22575 6.36003 -36.98566 1.000 17.93293 C ? A ? 147 1 + ATOM 1136 C . SER A 147 ? -3.10465 6.10904 -37.98512 1.000 20.27952 C ? A ? 147 1 + ATOM 1137 O . SER A 147 ? -3.32003 5.52456 -39.05057 1.000 18.98665 O ? A ? 147 1 + ATOM 1138 CB . SER A 147 ? -4.39284 5.15115 -36.06238 1.000 17.87411 C ? A ? 147 1 + ATOM 1139 OG . SER A 147 ? -5.36426 5.40538 -35.06441 1.000 19.49430 O ? A ? 147 1 + ATOM 1140 N . VAL A 148 ? -1.90028 6.55533 -37.64657 1.000 17.45634 N ? A ? 148 1 + ATOM 1141 CA . VAL A 148 ? -0.80571 6.53192 -38.60498 1.000 21.08897 C ? A ? 148 1 + ATOM 1142 C . VAL A 148 ? 0.35345 5.70393 -38.06973 1.000 20.28509 C ? A ? 148 1 + ATOM 1143 O . VAL A 148 ? 0.54940 5.55995 -36.85836 1.000 18.21296 O ? A ? 148 1 + ATOM 1144 CB . VAL A 148 ? -0.33737 7.95742 -38.97085 1.000 23.44148 C ? A ? 148 1 + ATOM 1145 CG1 . VAL A 148 ? -1.46895 8.72142 -39.65071 1.000 18.36440 C ? A ? 148 1 + ATOM 1146 CG2 . VAL A 148 ? 0.16499 8.69685 -37.73552 1.000 18.83143 C ? A ? 148 1 + ATOM 1147 N . GLY A 149 ? 1.11203 5.14000 -39.00470 1.000 19.25479 N ? A ? 149 1 + ATOM 1148 CA . GLY A 149 ? 2.35477 4.45621 -38.70996 1.000 20.42530 C ? A ? 149 1 + ATOM 1149 C . GLY A 149 ? 3.51434 5.30032 -39.20078 1.000 19.49491 C ? A ? 149 1 + ATOM 1150 O . GLY A 149 ? 3.39735 6.01536 -40.19787 1.000 19.78990 O ? A ? 149 1 + ATOM 1151 N . PHE A 150 ? 4.64001 5.21688 -38.49952 1.000 19.74671 N ? A ? 150 1 + ATOM 1152 CA . PHE A 150 ? 5.72730 6.14697 -38.75829 1.000 20.78737 C ? A ? 150 1 + ATOM 1153 C . PHE A 150 ? 7.04661 5.53448 -38.31570 1.000 21.76370 C ? A ? 150 1 + ATOM 1154 O . PHE A 150 ? 7.08497 4.58997 -37.52333 1.000 21.39661 O ? A ? 150 1 + ATOM 1155 CB . PHE A 150 ? 5.49114 7.48334 -38.04036 1.000 21.32521 C ? A ? 150 1 + ATOM 1156 CG . PHE A 150 ? 5.43746 7.36394 -36.53994 1.000 21.25138 C ? A ? 150 1 + ATOM 1157 CD1 . PHE A 150 ? 4.26704 6.98247 -35.89857 1.000 25.27268 C ? A ? 150 1 + ATOM 1158 CD2 . PHE A 150 ? 6.56113 7.62587 -35.76930 1.000 25.60154 C ? A ? 150 1 + ATOM 1159 CE1 . PHE A 150 ? 4.22218 6.86232 -34.51386 1.000 21.94417 C ? A ? 150 1 + ATOM 1160 CE2 . PHE A 150 ? 6.52190 7.50906 -34.38596 1.000 22.70583 C ? A ? 150 1 + ATOM 1161 CZ . PHE A 150 ? 5.35269 7.12660 -33.76033 1.000 21.64509 C ? A ? 150 1 + ATOM 1162 N . ASN A 151 ? 8.12616 6.08793 -38.85775 1.000 23.31164 N ? A ? 151 1 + ATOM 1163 CA . ASN A 151 ? 9.48190 5.90801 -38.36379 1.000 24.85742 C ? A ? 151 1 + ATOM 1164 C . ASN A 151 ? 10.06243 7.28255 -38.06515 1.000 29.10779 C ? A ? 151 1 + ATOM 1165 O . ASN A 151 ? 9.53309 8.30914 -38.49858 1.000 31.67956 O ? A ? 151 1 + ATOM 1166 CB . ASN A 151 ? 10.36616 5.16267 -39.37666 1.000 27.44652 C ? A ? 151 1 + ATOM 1167 CG . ASN A 151 ? 9.97746 3.70467 -39.53382 1.000 27.92585 C ? A ? 151 1 + ATOM 1168 OD1 . ASN A 151 ? 10.44539 2.84468 -38.78979 1.000 28.76661 O ? A ? 151 1 + ATOM 1169 ND2 . ASN A 151 ? 9.12430 3.41897 -40.51054 1.000 30.26214 N ? A ? 151 1 + ATOM 1170 N . ILE A 152 ? 11.16305 7.30353 -37.31795 1.000 27.98810 N ? A ? 152 1 + ATOM 1171 CA . ILE A 152 ? 11.83588 8.54934 -36.96835 1.000 29.93648 C ? A ? 152 1 + ATOM 1172 C . ILE A 152 ? 13.32527 8.38767 -37.23012 1.000 38.65582 C ? A ? 152 1 + ATOM 1173 O . ILE A 152 ? 13.94290 7.42751 -36.75833 1.000 45.86809 O ? A ? 152 1 + ATOM 1174 CB . ILE A 152 ? 11.57674 8.95072 -35.50276 1.000 31.87886 C ? A ? 152 1 + ATOM 1175 CG1 . ILE A 152 ? 10.08320 9.20993 -35.28865 1.000 36.08061 C ? A ? 152 1 + ATOM 1176 CG2 . ILE A 152 ? 12.39523 10.17320 -35.13017 1.000 35.56653 C ? A ? 152 1 + ATOM 1177 CD1 . ILE A 152 ? 9.73041 9.68304 -33.90550 1.000 29.59478 C ? A ? 152 1 + ATOM 1178 N . ASP A 153 ? 13.89741 9.31902 -37.99025 1.000 49.22360 N ? A ? 153 1 + ATOM 1179 CA . ASP A 153 ? 15.33453 9.37977 -38.25591 1.000 55.85149 C ? A ? 153 1 + ATOM 1180 C . ASP A 153 ? 15.84300 10.67324 -37.62743 1.000 51.93073 C ? A ? 153 1 + ATOM 1181 O . ASP A 153 ? 15.83381 11.72874 -38.26614 1.000 60.68858 O ? A ? 153 1 + ATOM 1182 CB . ASP A 153 ? 15.62648 9.32506 -39.75080 1.000 60.62663 C ? A ? 153 1 + ATOM 1183 CG . ASP A 153 ? 14.80824 8.26757 -40.46330 1.000 77.52164 C ? A ? 153 1 + ATOM 1184 OD1 . ASP A 153 ? 14.84183 7.09295 -40.03316 1.000 78.26348 O ? A ? 153 1 + ATOM 1185 OD2 . ASP A 153 ? 14.11442 8.61692 -41.44100 1.000 77.03000 O ? A ? 153 1 + ATOM 1186 N . TYR A 154 ? 16.27914 10.57571 -36.37025 1.000 62.07718 N ? A ? 154 1 + ATOM 1187 CA . TYR A 154 ? 16.68462 11.71836 -35.55812 1.000 52.42571 C ? A ? 154 1 + ATOM 1188 C . TYR A 154 ? 15.50721 12.65572 -35.32137 1.000 54.12765 C ? A ? 154 1 + ATOM 1189 O . TYR A 154 ? 14.75192 12.47857 -34.35969 1.000 57.83352 O ? A ? 154 1 + ATOM 1190 CB . TYR A 154 ? 17.85344 12.47118 -36.20176 1.000 58.65742 C ? A ? 154 1 + ATOM 1191 CG . TYR A 154 ? 18.62120 13.34387 -35.23112 1.000 62.44208 C ? A ? 154 1 + ATOM 1192 CD1 . TYR A 154 ? 19.26816 12.78708 -34.13573 1.000 68.51787 C ? A ? 154 1 + ATOM 1193 CD2 . TYR A 154 ? 18.70792 14.71975 -35.41386 1.000 61.49581 C ? A ? 154 1 + ATOM 1194 CE1 . TYR A 154 ? 19.97476 13.57491 -33.24483 1.000 82.49291 C ? A ? 154 1 + ATOM 1195 CE2 . TYR A 154 ? 19.41546 15.51761 -34.52719 1.000 72.26199 C ? A ? 154 1 + ATOM 1196 CZ . TYR A 154 ? 20.04627 14.93840 -33.44499 1.000 71.24710 C ? A ? 154 1 + ATOM 1197 OH . TYR A 154 ? 20.75012 15.71979 -32.55818 1.000 77.29084 O ? A ? 154 1 + ATOM 1198 N . ASP A 155 ? 15.33695 13.65258 -36.18735 1.000 51.74374 N ? A ? 155 1 + ATOM 1199 CA . ASP A 155 ? 14.28273 14.64215 -36.01780 1.000 55.49369 C ? A ? 155 1 + ATOM 1200 C . ASP A 155 ? 13.23191 14.60290 -37.11973 1.000 46.35549 C ? A ? 155 1 + ATOM 1201 O . ASP A 155 ? 12.26530 15.36983 -37.05717 1.000 46.76680 O ? A ? 155 1 + ATOM 1202 CB . ASP A 155 ? 14.88914 16.05150 -35.92279 1.000 57.59145 C ? A ? 155 1 + ATOM 1203 CG . ASP A 155 ? 15.74505 16.41136 -37.12862 1.000 58.22346 C ? A ? 155 1 + ATOM 1204 OD1 . ASP A 155 ? 15.89638 15.56734 -38.03918 1.000 58.78250 O ? A ? 155 1 + ATOM 1205 OD2 . ASP A 155 ? 16.26890 17.54720 -37.16313 1.000 60.77740 O ? A ? 155 1 + ATOM 1206 N . CYS A 156 ? 13.38187 13.73048 -38.11393 1.000 42.52441 N ? A ? 156 1 + ATOM 1207 CA . CYS A 156 ? 12.46805 13.65593 -39.24723 1.000 39.28950 C ? A ? 156 1 + ATOM 1208 C . CYS A 156 ? 11.53279 12.46273 -39.09154 1.000 33.45742 C ? A ? 156 1 + ATOM 1209 O . CYS A 156 ? 11.98932 11.32709 -38.91687 1.000 32.81331 O ? A ? 156 1 + ATOM 1210 CB . CYS A 156 ? 13.23865 13.54666 -40.56454 1.000 39.04889 C ? A ? 156 1 + ATOM 1211 SG . CYS A 156 ? 12.19663 13.59526 -42.04525 1.000 41.91284 S ? A ? 156 1 + ATOM 1212 N . VAL A 157 ? 10.23040 12.72212 -39.17510 1.000 29.93000 N ? A ? 157 1 + ATOM 1213 CA . VAL A 157 ? 9.20805 11.68123 -39.09313 1.000 25.31951 C ? A ? 157 1 + ATOM 1214 C . VAL A 157 ? 8.83615 11.24516 -40.50815 1.000 27.21141 C ? A ? 157 1 + ATOM 1215 O . VAL A 157 ? 8.35530 12.05356 -41.30898 1.000 27.76512 O ? A ? 157 1 + ATOM 1216 CB . VAL A 157 ? 7.96713 12.17830 -38.33345 1.000 24.95743 C ? A ? 157 1 + ATOM 1217 CG1 . VAL A 157 ? 6.96313 11.04152 -38.14502 1.000 23.52648 C ? A ? 157 1 + ATOM 1218 CG2 . VAL A 157 ? 8.36007 12.78916 -36.99790 1.000 22.77392 C ? A ? 157 1 + ATOM 1219 N . SER A 158 ? 9.05051 9.96604 -40.81704 1.000 27.06505 N ? A ? 158 1 + ATOM 1220 CA . SER A 158 ? 8.62050 9.37182 -42.08443 1.000 29.63461 C ? A ? 158 1 + ATOM 1221 C . SER A 158 ? 7.28737 8.66899 -41.85441 1.000 23.34101 C ? A ? 158 1 + ATOM 1222 O . SER A 158 ? 7.24821 7.54722 -41.34406 1.000 24.47593 O ? A ? 158 1 + ATOM 1223 CB . SER A 158 ? 9.65555 8.38871 -42.62317 1.000 25.65621 C ? A ? 158 1 + ATOM 1224 OG . SER A 158 ? 10.75053 9.05071 -43.22427 1.000 42.19389 O ? A ? 158 1 + ATOM 1225 N . PHE A 159 ? 6.19421 9.32653 -42.23384 1.000 24.57821 N ? A ? 159 1 + ATOM 1226 CA . PHE A 159 ? 4.88235 8.69322 -42.19553 1.000 20.17857 C ? A ? 159 1 + ATOM 1227 C . PHE A 159 ? 4.76959 7.68268 -43.32851 1.000 23.57207 C ? A ? 159 1 + ATOM 1228 O . PHE A 159 ? 5.07530 8.00219 -44.48107 1.000 24.84700 O ? A ? 159 1 + ATOM 1229 CB . PHE A 159 ? 3.77656 9.74095 -42.31307 1.000 24.00603 C ? A ? 159 1 + ATOM 1230 CG . PHE A 159 ? 3.72088 10.69142 -41.15796 1.000 20.19468 C ? A ? 159 1 + ATOM 1231 CD1 . PHE A 159 ? 3.08282 10.33081 -39.98224 1.000 25.31211 C ? A ? 159 1 + ATOM 1232 CD2 . PHE A 159 ? 4.30583 11.94156 -41.24348 1.000 19.69581 C ? A ? 159 1 + ATOM 1233 CE1 . PHE A 159 ? 3.02803 11.19955 -38.91213 1.000 24.67808 C ? A ? 159 1 + ATOM 1234 CE2 . PHE A 159 ? 4.25604 12.81770 -40.17616 1.000 22.07122 C ? A ? 159 1 + ATOM 1235 CZ . PHE A 159 ? 3.61597 12.44703 -39.00867 1.000 24.36791 C ? A ? 159 1 + ATOM 1236 N . CYS A 160 ? 4.32183 6.46344 -43.00596 1.000 18.23953 N ? A ? 160 1 + ATOM 1237 CA . CYS A 160 ? 4.21984 5.40963 -44.00719 1.000 21.34491 C ? A ? 160 1 + ATOM 1238 C . CYS A 160 ? 2.87954 4.68694 -44.05530 1.000 22.06565 C ? A ? 160 1 + ATOM 1239 O . CYS A 160 ? 2.65132 3.93658 -45.00945 1.000 20.44362 O ? A ? 160 1 + ATOM 1240 CB . CYS A 160 ? 5.32477 4.36236 -43.79675 1.000 20.90510 C ? A ? 160 1 + ATOM 1241 SG . CYS A 160 ? 5.29802 3.57502 -42.17146 1.000 22.11167 S ? A ? 160 1 + ATOM 1242 N . TYR A 161 ? 1.99033 4.88262 -43.08444 1.000 18.46456 N ? A ? 161 1 + ATOM 1243 CA . TYR A 161 ? 0.78069 4.07540 -43.00433 1.000 19.66194 C ? A ? 161 1 + ATOM 1244 C . TYR A 161 ? -0.34914 4.89251 -42.39897 1.000 17.49057 C ? A ? 161 1 + ATOM 1245 O . TYR A 161 ? -0.12406 5.68497 -41.48321 1.000 18.98562 O ? A ? 161 1 + ATOM 1246 CB . TYR A 161 ? 1.02318 2.81516 -42.16122 1.000 16.08066 C ? A ? 161 1 + ATOM 1247 CG . TYR A 161 ? -0.19297 1.92719 -41.96771 1.000 20.05120 C ? A ? 161 1 + ATOM 1248 CD1 . TYR A 161 ? -0.57047 1.01634 -42.94208 1.000 23.25969 C ? A ? 161 1 + ATOM 1249 CD2 . TYR A 161 ? -0.94686 1.98446 -40.80033 1.000 19.20767 C ? A ? 161 1 + ATOM 1250 CE1 . TYR A 161 ? -1.67200 0.19553 -42.76849 1.000 20.60017 C ? A ? 161 1 + ATOM 1251 CE2 . TYR A 161 ? -2.05109 1.16984 -40.61698 1.000 16.80652 C ? A ? 161 1 + ATOM 1252 CZ . TYR A 161 ? -2.41005 0.27761 -41.60672 1.000 22.13187 C ? A ? 161 1 + ATOM 1253 OH . TYR A 161 ? -3.50721 -0.54166 -41.43667 1.000 21.30943 O ? A ? 161 1 + ATOM 1254 N . MET A 162 ? -1.56115 4.69135 -42.91415 1.000 21.44906 N ? A ? 162 1 + ATOM 1255 CA . MET A 162 ? -2.77346 5.20609 -42.28800 1.000 22.42514 C ? A ? 162 1 + ATOM 1256 C . MET A 162 ? -3.81310 4.09392 -42.27811 1.000 19.71100 C ? A ? 162 1 + ATOM 1257 O . MET A 162 ? -4.06013 3.46359 -43.31141 1.000 18.89614 O ? A ? 162 1 + ATOM 1258 CB . MET A 162 ? -3.29964 6.44871 -43.01812 1.000 20.22500 C ? A ? 162 1 + ATOM 1259 CG . MET A 162 ? -4.64353 6.95725 -42.50665 1.000 23.71405 C ? A ? 162 1 + ATOM 1260 SD . MET A 162 ? -5.10222 8.58209 -43.16462 1.000 24.77430 S ? A ? 162 1 + ATOM 1261 CE . MET A 162 ? -4.15672 9.66994 -42.09297 1.000 16.39381 C ? A ? 162 1 + ATOM 1262 N . HIS A 163 ? -4.40951 3.84551 -41.11329 1.000 19.43505 N ? A ? 163 1 + ATOM 1263 CA . HIS A 163 ? -5.25937 2.67449 -40.93685 1.000 21.42797 C ? A ? 163 1 + ATOM 1264 C . HIS A 163 ? -6.64102 2.87742 -41.55036 1.000 23.69389 C ? A ? 163 1 + ATOM 1265 O . HIS A 163 ? -7.24791 3.94550 -41.41324 1.000 20.77721 O ? A ? 163 1 + ATOM 1266 CB . HIS A 163 ? -5.41140 2.33761 -39.45659 1.000 19.56081 C ? A ? 163 1 + ATOM 1267 CG . HIS A 163 ? -6.25570 1.12902 -39.21115 1.000 21.93989 C ? A ? 163 1 + ATOM 1268 ND1 . HIS A 163 ? -5.91262 -0.12045 -39.68035 1.000 21.82017 N ? A ? 163 1 + ATOM 1269 CD2 . HIS A 163 ? -7.43863 0.98002 -38.56965 1.000 22.67198 C ? A ? 163 1 + ATOM 1270 CE1 . HIS A 163 ? -6.84117 -0.99036 -39.32546 1.000 24.70716 C ? A ? 163 1 + ATOM 1271 NE2 . HIS A 163 ? -7.77843 -0.34834 -38.65094 1.000 25.15690 N ? A ? 163 1 + ATOM 1272 N . HIS A 164 ? -7.15508 1.81701 -42.20525 1.000 20.17713 N ? A ? 164 1 + ATOM 1273 CA . HIS A 164 ? -8.42476 1.86794 -42.92934 1.000 19.63545 C ? A ? 164 1 + ATOM 1274 C . HIS A 164 ? -9.40454 0.75834 -42.56705 1.000 21.03182 C ? A ? 164 1 + ATOM 1275 O . HIS A 164 ? -10.60490 1.02634 -42.47712 1.000 27.73063 O ? A ? 164 1 + ATOM 1276 CB . HIS A 164 ? -8.18305 1.83593 -44.44391 1.000 16.12092 C ? A ? 164 1 + ATOM 1277 CG . HIS A 164 ? -7.88322 3.17707 -45.03888 1.000 21.57710 C ? A ? 164 1 + ATOM 1278 ND1 . HIS A 164 ? -6.68566 3.83061 -44.83802 1.000 21.63824 N ? A ? 164 1 + ATOM 1279 CD2 . HIS A 164 ? -8.62252 3.98377 -45.83707 1.000 20.61517 C ? A ? 164 1 + ATOM 1280 CE1 . HIS A 164 ? -6.70146 4.98272 -45.48491 1.000 20.34492 C ? A ? 164 1 + ATOM 1281 NE2 . HIS A 164 ? -7.86544 5.09999 -46.09889 1.000 30.94622 N ? A ? 164 1 + ATOM 1282 N . MET A 165 ? -8.94680 -0.48122 -42.38987 1.000 21.27868 N ? A ? 165 1 + ATOM 1283 CA . MET A 165 ? -9.90552 -1.57246 -42.25813 1.000 21.78748 C ? A ? 165 1 + ATOM 1284 C . MET A 165 ? -9.25822 -2.79267 -41.61772 1.000 24.54176 C ? A ? 165 1 + ATOM 1285 O . MET A 165 ? -8.03412 -2.89918 -41.51111 1.000 23.21047 O ? A ? 165 1 + ATOM 1286 CB . MET A 165 ? -10.49567 -1.94643 -43.61786 1.000 21.51015 C ? A ? 165 1 + ATOM 1287 CG . MET A 165 ? -9.47933 -2.51941 -44.57096 1.000 22.93964 C ? A ? 165 1 + ATOM 1288 SD . MET A 165 ? -10.16300 -2.77635 -46.21467 1.000 42.55245 S ? A ? 165 1 + ATOM 1289 CE . MET A 165 ? -9.14213 -4.13386 -46.74482 1.000 38.55532 C ? A ? 165 1 + ATOM 1290 N . VAL A 166 ? -10.11746 -3.71862 -41.19391 1.000 26.11987 N ? A ? 166 1 + ATOM 1291 CA . VAL A 166 ? -9.71715 -5.01866 -40.67191 1.000 21.24594 C ? A ? 166 1 + ATOM 1292 C . VAL A 166 ? -10.20826 -6.08458 -41.64302 1.000 23.27232 C ? A ? 166 1 + ATOM 1293 O . VAL A 166 ? -11.26185 -5.92853 -42.27094 1.000 25.22482 O ? A ? 166 1 + ATOM 1294 CB . VAL A 166 ? -10.26866 -5.24633 -39.24864 1.000 22.91920 C ? A ? 166 1 + ATOM 1295 CG1 . VAL A 166 ? -11.79402 -5.16516 -39.23439 1.000 24.34791 C ? A ? 166 1 + ATOM 1296 CG2 . VAL A 166 ? -9.77876 -6.57291 -38.67412 1.000 20.16302 C ? A ? 166 1 + ATOM 1297 N . LEU A 167 ? -9.43612 -7.14937 -41.78446 1.000 24.03885 N ? A ? 167 1 + ATOM 1298 CA . LEU A 167 ? -9.70572 -8.21119 -42.74075 1.000 25.24160 C ? A ? 167 1 + ATOM 1299 C . LEU A 167 ? -10.34512 -9.40841 -42.05510 1.000 25.77782 C ? A ? 167 1 + ATOM 1300 O . LEU A 167 ? -10.31065 -9.52135 -40.82609 1.000 29.64678 O ? A ? 167 1 + ATOM 1301 CB . LEU A 167 ? -8.40681 -8.63330 -43.43487 1.000 23.56556 C ? A ? 167 1 + ATOM 1302 CG . LEU A 167 ? -7.87783 -7.60133 -44.42564 1.000 30.15245 C ? A ? 167 1 + ATOM 1303 CD1 . LEU A 167 ? -6.55260 -8.06059 -44.99204 1.000 31.07574 C ? A ? 167 1 + ATOM 1304 CD2 . LEU A 167 ? -8.89487 -7.37751 -45.53208 1.000 35.13928 C ? A ? 167 1 + ATOM 1305 N . PRO A 168 ? -10.95852 -10.32165 -42.82017 1.000 29.25558 N ? A ? 168 1 + ATOM 1306 CA . PRO A 168 ? -11.62719 -11.47164 -42.18525 1.000 35.02440 C ? A ? 168 1 + ATOM 1307 C . PRO A 168 ? -10.71633 -12.31034 -41.30485 1.000 36.07280 C ? A ? 168 1 + ATOM 1308 O . PRO A 168 ? -11.20047 -12.94604 -40.36024 1.000 39.38994 O ? A ? 168 1 + ATOM 1309 CB . PRO A 168 ? -12.14690 -12.27487 -43.38503 1.000 35.19699 C ? A ? 168 1 + ATOM 1310 CG . PRO A 168 ? -12.34500 -11.25723 -44.45261 1.000 27.98198 C ? A ? 168 1 + ATOM 1311 CD . PRO A 168 ? -11.21588 -10.27898 -44.27354 1.000 25.83927 C ? A ? 168 1 + ATOM 1312 N . THR A 169 ? -9.41441 -12.32945 -41.57476 1.000 27.50244 N ? A ? 169 1 + ATOM 1313 CA . THR A 169 ? -8.48702 -13.10318 -40.76091 1.000 33.36116 C ? A ? 169 1 + ATOM 1314 C . THR A 169 ? -8.06957 -12.38195 -39.48539 1.000 34.36228 C ? A ? 169 1 + ATOM 1315 O . THR A 169 ? -7.28769 -12.93711 -38.70785 1.000 30.40536 O ? A ? 169 1 + ATOM 1316 CB . THR A 169 ? -7.24549 -13.46267 -41.58222 1.000 33.48010 C ? A ? 169 1 + ATOM 1317 OG1 . THR A 169 ? -6.70542 -12.27778 -42.17936 1.000 27.23731 O ? A ? 169 1 + ATOM 1318 CG2 . THR A 169 ? -7.60471 -14.45449 -42.67873 1.000 23.70032 C ? A ? 169 1 + ATOM 1319 N . GLY A 170 ? -8.57006 -11.17139 -39.24524 1.000 30.47589 N ? A ? 170 1 + ATOM 1320 CA . GLY A 170 ? -8.17773 -10.39478 -38.09139 1.000 24.75677 C ? A ? 170 1 + ATOM 1321 C . GLY A 170 ? -7.01319 -9.45476 -38.31776 1.000 27.71710 C ? A ? 170 1 + ATOM 1322 O . GLY A 170 ? -6.74037 -8.61395 -37.45277 1.000 32.17228 O ? A ? 170 1 + ATOM 1323 N . VAL A 171 ? -6.31436 -9.56821 -39.44520 1.000 25.90286 N ? A ? 171 1 + ATOM 1324 CA . VAL A 171 ? -5.20959 -8.66852 -39.75573 1.000 25.01809 C ? A ? 171 1 + ATOM 1325 C . VAL A 171 ? -5.77766 -7.35938 -40.29019 1.000 23.73567 C ? A ? 171 1 + ATOM 1326 O . VAL A 171 ? -6.97553 -7.26188 -40.58230 1.000 22.17468 O ? A ? 171 1 + ATOM 1327 CB . VAL A 171 ? -4.22892 -9.31160 -40.75383 1.000 20.64590 C ? A ? 171 1 + ATOM 1328 CG1 . VAL A 171 ? -3.61039 -10.56944 -40.15169 1.000 23.97419 C ? A ? 171 1 + ATOM 1329 CG2 . VAL A 171 ? -4.93518 -9.63211 -42.06168 1.000 21.94173 C ? A ? 171 1 + ATOM 1330 N . HIS A 172 ? -4.92837 -6.34517 -40.42193 1.000 22.97593 N ? A ? 172 1 + ATOM 1331 CA . HIS A 172 ? -5.37490 -5.00741 -40.77532 1.000 25.87140 C ? A ? 172 1 + ATOM 1332 C . HIS A 172 ? -4.71418 -4.54813 -42.06751 1.000 21.07587 C ? A ? 172 1 + ATOM 1333 O . HIS A 172 ? -3.64218 -5.03047 -42.44671 1.000 21.19900 O ? A ? 172 1 + ATOM 1334 CB . HIS A 172 ? -5.08035 -4.01906 -39.63727 1.000 20.23496 C ? A ? 172 1 + ATOM 1335 CG . HIS A 172 ? -5.67960 -4.42660 -38.32759 1.000 25.64330 C ? A ? 172 1 + ATOM 1336 ND1 . HIS A 172 ? -4.95953 -5.07465 -37.34764 1.000 16.38629 N ? A ? 172 1 + ATOM 1337 CD2 . HIS A 172 ? -6.94054 -4.30661 -37.84997 1.000 23.67104 C ? A ? 172 1 + ATOM 1338 CE1 . HIS A 172 ? -5.74750 -5.32482 -36.31749 1.000 22.69426 C ? A ? 172 1 + ATOM 1339 NE2 . HIS A 172 ? -6.95504 -4.86994 -36.59697 1.000 24.11400 N ? A ? 172 1 + ATOM 1340 N . ALA A 173 ? -5.37615 -3.60478 -42.74143 1.000 17.54702 N ? A ? 173 1 + ATOM 1341 CA . ALA A 173 ? -4.90545 -3.07143 -44.01157 1.000 16.89995 C ? A ? 173 1 + ATOM 1342 C . ALA A 173 ? -5.08993 -1.56060 -44.02940 1.000 22.58257 C ? A ? 173 1 + ATOM 1343 O . ALA A 173 ? -5.96515 -1.01157 -43.35416 1.000 20.74210 O ? A ? 173 1 + ATOM 1344 CB . ALA A 173 ? -5.64203 -3.70602 -45.19742 1.000 18.17559 C ? A ? 173 1 + ATOM 1345 N . GLY A 174 ? -4.25740 -0.89357 -44.81803 1.000 22.24864 N ? A ? 174 1 + ATOM 1346 CA . GLY A 174 ? -4.31885 0.55018 -44.88569 1.000 18.82990 C ? A ? 174 1 + ATOM 1347 C . GLY A 174 ? -3.56165 1.07404 -46.08241 1.000 18.01045 C ? A ? 174 1 + ATOM 1348 O . GLY A 174 ? -3.16638 0.32090 -46.97267 1.000 21.14391 O ? A ? 174 1 + ATOM 1349 N . THR A 175 ? -3.36174 2.38608 -46.09036 1.000 18.38663 N ? A ? 175 1 + ATOM 1350 CA . THR A 175 ? -2.74033 3.07033 -47.21046 1.000 16.90623 C ? A ? 175 1 + ATOM 1351 C . THR A 175 ? -1.46505 3.76653 -46.75858 1.000 19.24387 C ? A ? 175 1 + ATOM 1352 O . THR A 175 ? -1.18069 3.88918 -45.56456 1.000 24.40843 O ? A ? 175 1 + ATOM 1353 CB . THR A 175 ? -3.69511 4.10124 -47.83286 1.000 16.24666 C ? A ? 175 1 + ATOM 1354 OG1 . THR A 175 ? -3.91851 5.17365 -46.90892 1.000 20.14824 O ? A ? 175 1 + ATOM 1355 CG2 . THR A 175 ? -5.02311 3.46613 -48.17454 1.000 16.24258 C ? A ? 175 1 + ATOM 1356 N . ASP A 176 ? -0.68778 4.22139 -47.73780 1.000 21.69894 N ? A ? 176 1 + ATOM 1357 CA . ASP A 176 ? 0.32726 5.22159 -47.45773 1.000 25.30762 C ? A ? 176 1 + ATOM 1358 C . ASP A 176 ? -0.35236 6.58217 -47.30664 1.000 23.13354 C ? A ? 176 1 + ATOM 1359 O . ASP A 176 ? -1.57792 6.70869 -47.38249 1.000 23.64108 O ? A ? 176 1 + ATOM 1360 CB . ASP A 176 ? 1.40087 5.22496 -48.54935 1.000 23.86383 C ? A ? 176 1 + ATOM 1361 CG . ASP A 176 ? 0.84295 5.50462 -49.94761 1.000 34.83155 C ? A ? 176 1 + ATOM 1362 OD1 . ASP A 176 ? -0.16726 6.23125 -50.08142 1.000 23.16727 O ? A ? 176 1 + ATOM 1363 OD2 . ASP A 176 ? 1.43462 4.98994 -50.92453 1.000 31.20821 O ? A ? 176 1 + ATOM 1364 N . LEU A 177 ? 0.44553 7.62113 -47.10820 1.000 21.38469 N ? A ? 177 1 + ATOM 1365 CA . LEU A 177 ? -0.13708 8.93429 -46.87050 1.000 23.73068 C ? A ? 177 1 + ATOM 1366 C . LEU A 177 ? -0.52481 9.65302 -48.15700 1.000 24.30865 C ? A ? 177 1 + ATOM 1367 O . LEU A 177 ? -0.96525 10.80532 -48.09585 1.000 24.86619 O ? A ? 177 1 + ATOM 1368 CB . LEU A 177 ? 0.82084 9.79141 -46.03923 1.000 23.03208 C ? A ? 177 1 + ATOM 1369 CG . LEU A 177 ? 0.55211 9.73069 -44.53189 1.000 20.60645 C ? A ? 177 1 + ATOM 1370 CD1 . LEU A 177 ? -0.82657 10.28615 -44.23404 1.000 20.40655 C ? A ? 177 1 + ATOM 1371 CD2 . LEU A 177 ? 0.67887 8.31234 -43.98515 1.000 24.36751 C ? A ? 177 1 + ATOM 1372 N . GLU A 178 ? -0.38093 9.00447 -49.31104 1.000 23.65373 N ? A ? 178 1 + ATOM 1373 CA . GLU A 178 ? -0.92209 9.50333 -50.56672 1.000 25.66794 C ? A ? 178 1 + ATOM 1374 C . GLU A 178 ? -2.20654 8.79232 -50.97111 1.000 24.17791 C ? A ? 178 1 + ATOM 1375 O . GLU A 178 ? -2.70919 9.02810 -52.07411 1.000 27.51814 O ? A ? 178 1 + ATOM 1376 CB . GLU A 178 ? 0.11496 9.37498 -51.67947 1.000 23.88643 C ? A ? 178 1 + ATOM 1377 CG . GLU A 178 ? 1.34828 10.20909 -51.43146 1.000 35.25501 C ? A ? 178 1 + ATOM 1378 CD . GLU A 178 ? 2.10383 10.50307 -52.69970 1.000 56.07715 C ? A ? 178 1 + ATOM 1379 OE1 . GLU A 178 ? 1.53620 10.27929 -53.79167 1.000 61.85522 O ? A ? 178 1 + ATOM 1380 OE2 . GLU A 178 ? 3.26226 10.95918 -52.60421 1.000 64.77881 O ? A ? 178 1 + ATOM 1381 N . GLY A 179 ? -2.74420 7.92915 -50.10699 1.000 20.73367 N ? A ? 179 1 + ATOM 1382 CA . GLY A 179 ? -3.99572 7.24732 -50.36052 1.000 23.42865 C ? A ? 179 1 + ATOM 1383 C . GLY A 179 ? -3.89083 5.92663 -51.09168 1.000 23.87544 C ? A ? 179 1 + ATOM 1384 O . GLY A 179 ? -4.92833 5.31610 -51.37975 1.000 25.58878 O ? A ? 179 1 + ATOM 1385 N . ASN A 180 ? -2.68417 5.46604 -51.41063 1.000 24.76435 N ? A ? 180 1 + ATOM 1386 CA . ASN A 180 ? -2.51778 4.19336 -52.10199 1.000 24.34005 C ? A ? 180 1 + ATOM 1387 C . ASN A 180 ? -2.52035 3.05832 -51.08789 1.000 23.42178 C ? A ? 180 1 + ATOM 1388 O . ASN A 180 ? -1.66398 3.01391 -50.20000 1.000 24.46671 O ? A ? 180 1 + ATOM 1389 CB . ASN A 180 ? -1.22122 4.17978 -52.90713 1.000 26.63244 C ? A ? 180 1 + ATOM 1390 CG . ASN A 180 ? -1.16421 5.28597 -53.93732 1.000 28.20494 C ? A ? 180 1 + ATOM 1391 OD1 . ASN A 180 ? -1.96444 5.32048 -54.87104 1.000 26.42504 O ? A ? 180 1 + ATOM 1392 ND2 . ASN A 180 ? -0.20702 6.19508 -53.77744 1.000 28.75747 N ? A ? 180 1 + ATOM 1393 N . PHE A 181 ? -3.47665 2.14382 -51.21962 1.000 21.92666 N ? A ? 181 1 + ATOM 1394 CA . PHE A 181 ? -3.51323 0.98435 -50.34110 1.000 24.51380 C ? A ? 181 1 + ATOM 1395 C . PHE A 181 ? -2.23730 0.16758 -50.48226 1.000 22.69690 C ? A ? 181 1 + ATOM 1396 O . PHE A 181 ? -1.66182 0.06062 -51.56954 1.000 24.87414 O ? A ? 181 1 + ATOM 1397 CB . PHE A 181 ? -4.72712 0.10610 -50.65528 1.000 20.09532 C ? A ? 181 1 + ATOM 1398 CG . PHE A 181 ? -5.88543 0.30753 -49.71526 1.000 21.15681 C ? A ? 181 1 + ATOM 1399 CD1 . PHE A 181 ? -5.94370 -0.37394 -48.50732 1.000 20.12250 C ? A ? 181 1 + ATOM 1400 CD2 . PHE A 181 ? -6.92161 1.17245 -50.04301 1.000 19.46665 C ? A ? 181 1 + ATOM 1401 CE1 . PHE A 181 ? -7.01218 -0.19159 -47.63770 1.000 23.40052 C ? A ? 181 1 + ATOM 1402 CE2 . PHE A 181 ? -7.99225 1.36277 -49.17681 1.000 23.37380 C ? A ? 181 1 + ATOM 1403 CZ . PHE A 181 ? -8.03657 0.67989 -47.97338 1.000 20.33131 C ? A ? 181 1 + ATOM 1404 N . TYR A 182 ? -1.77526 -0.37627 -49.36071 1.000 21.92415 N ? A ? 182 1 + ATOM 1405 CA . TYR A 182 ? -0.81390 -1.46819 -49.38563 1.000 22.70535 C ? A ? 182 1 + ATOM 1406 C . TYR A 182 ? -1.58284 -2.75044 -49.67558 1.000 21.46267 C ? A ? 182 1 + ATOM 1407 O . TYR A 182 ? -2.47897 -3.12048 -48.91178 1.000 24.88528 O ? A ? 182 1 + ATOM 1408 CB . TYR A 182 ? -0.06861 -1.57244 -48.05557 1.000 23.12379 C ? A ? 182 1 + ATOM 1409 CG . TYR A 182 ? 0.91040 -0.45221 -47.78180 1.000 20.43419 C ? A ? 182 1 + ATOM 1410 CD1 . TYR A 182 ? 2.19316 -0.47824 -48.31676 1.000 20.80450 C ? A ? 182 1 + ATOM 1411 CD2 . TYR A 182 ? 0.55776 0.62236 -46.97221 1.000 22.39086 C ? A ? 182 1 + ATOM 1412 CE1 . TYR A 182 ? 3.09343 0.53885 -48.06332 1.000 23.10657 C ? A ? 182 1 + ATOM 1413 CE2 . TYR A 182 ? 1.44996 1.64363 -46.71217 1.000 15.83118 C ? A ? 182 1 + ATOM 1414 CZ . TYR A 182 ? 2.71729 1.59800 -47.26049 1.000 27.91546 C ? A ? 182 1 + ATOM 1415 OH . TYR A 182 ? 3.61191 2.61468 -47.00563 1.000 23.34643 O ? A ? 182 1 + ATOM 1416 N . GLY A 183 ? -1.26889 -3.40575 -50.78864 1.000 19.41051 N ? A ? 183 1 + ATOM 1417 CA . GLY A 183 ? -1.93618 -4.63505 -51.15147 1.000 21.05982 C ? A ? 183 1 + ATOM 1418 C . GLY A 183 ? -3.04409 -4.43359 -52.16561 1.000 24.96275 C ? A ? 183 1 + ATOM 1419 O . GLY A 183 ? -3.18335 -3.35946 -52.75902 1.000 27.04828 O ? A ? 183 1 + ATOM 1420 N . PRO A 184 ? -3.86158 -5.48128 -52.38865 1.000 28.44231 N ? A ? 184 1 + ATOM 1421 CA . PRO A 184 ? -4.92911 -5.39375 -53.39640 1.000 26.03201 C ? A ? 184 1 + ATOM 1422 C . PRO A 184 ? -6.24621 -4.88491 -52.83426 1.000 26.01196 C ? A ? 184 1 + ATOM 1423 O . PRO A 184 ? -7.30074 -5.06623 -53.44743 1.000 31.84862 O ? A ? 184 1 + ATOM 1424 CB . PRO A 184 ? -5.07281 -6.84583 -53.85595 1.000 26.47528 C ? A ? 184 1 + ATOM 1425 CG . PRO A 184 ? -4.82973 -7.61537 -52.58783 1.000 27.78270 C ? A ? 184 1 + ATOM 1426 CD . PRO A 184 ? -3.75069 -6.84597 -51.83708 1.000 20.20601 C ? A ? 184 1 + ATOM 1427 N . PHE A 185 ? -6.20190 -4.25015 -51.67382 1.000 26.61115 N ? A ? 185 1 + ATOM 1428 CA . PHE A 185 ? -7.40152 -3.95805 -50.90837 1.000 22.20363 C ? A ? 185 1 + ATOM 1429 C . PHE A 185 ? -8.07682 -2.68144 -51.39697 1.000 27.69171 C ? A ? 185 1 + ATOM 1430 O . PHE A 185 ? -7.41881 -1.74226 -51.85918 1.000 17.92738 O ? A ? 185 1 + ATOM 1431 CB . PHE A 185 ? -7.04046 -3.85022 -49.42920 1.000 24.80907 C ? A ? 185 1 + ATOM 1432 CG . PHE A 185 ? -6.26106 -5.03010 -48.92676 1.000 27.65035 C ? A ? 185 1 + ATOM 1433 CD1 . PHE A 185 ? -6.86385 -6.27238 -48.82094 1.000 26.35752 C ? A ? 185 1 + ATOM 1434 CD2 . PHE A 185 ? -4.92346 -4.91141 -48.59673 1.000 22.44277 C ? A ? 185 1 + ATOM 1435 CE1 . PHE A 185 ? -6.15177 -7.37281 -48.38006 1.000 23.14998 C ? A ? 185 1 + ATOM 1436 CE2 . PHE A 185 ? -4.20525 -6.00894 -48.15016 1.000 27.27432 C ? A ? 185 1 + ATOM 1437 CZ . PHE A 185 ? -4.82178 -7.24011 -48.04186 1.000 21.04699 C ? A ? 185 1 + ATOM 1438 N . VAL A 186 ? -9.41092 -2.66566 -51.30074 1.000 23.97179 N ? A ? 186 1 + ATOM 1439 CA . VAL A 186 ? -10.22738 -1.51518 -51.67243 1.000 23.75951 C ? A ? 186 1 + ATOM 1440 C . VAL A 186 ? -11.08415 -1.12036 -50.47853 1.000 23.08902 C ? A ? 186 1 + ATOM 1441 O . VAL A 186 ? -11.44818 -1.96131 -49.64914 1.000 25.43814 O ? A ? 186 1 + ATOM 1442 CB . VAL A 186 ? -11.11432 -1.79681 -52.90516 1.000 22.12807 C ? A ? 186 1 + ATOM 1443 CG1 . VAL A 186 ? -10.25153 -2.12753 -54.11112 1.000 28.50502 C ? A ? 186 1 + ATOM 1444 CG2 . VAL A 186 ? -12.09804 -2.92634 -52.61105 1.000 21.20086 C ? A ? 186 1 + ATOM 1445 N . ASP A 187 ? -11.40537 0.17358 -50.39007 1.000 22.67117 N ? A ? 187 1 + ATOM 1446 CA . ASP A 187 ? -12.20088 0.68311 -49.26961 1.000 17.92603 C ? A ? 187 1 + ATOM 1447 C . ASP A 187 ? -13.68838 0.56155 -49.60587 1.000 25.18221 C ? A ? 187 1 + ATOM 1448 O . ASP A 187 ? -14.41284 1.53353 -49.82804 1.000 23.37451 O ? A ? 187 1 + ATOM 1449 CB . ASP A 187 ? -11.78953 2.10810 -48.89987 1.000 19.95748 C ? A ? 187 1 + ATOM 1450 CG . ASP A 187 ? -11.80309 3.07301 -50.07486 1.000 26.42002 C ? A ? 187 1 + ATOM 1451 OD1 . ASP A 187 ? -12.02240 2.64316 -51.22910 1.000 31.36985 O ? A ? 187 1 + ATOM 1452 OD2 . ASP A 187 ? -11.58360 4.27918 -49.82851 1.000 23.47250 O ? A ? 187 1 + ATOM 1453 N . ARG A 188 ? -14.13038 -0.69287 -49.62182 1.000 25.52575 N ? A ? 188 1 + ATOM 1454 CA . ARG A 188 ? -15.50759 -1.07989 -49.87638 1.000 26.03680 C ? A ? 188 1 + ATOM 1455 C . ARG A 188 ? -15.87498 -2.18963 -48.90207 1.000 32.40636 C ? A ? 188 1 + ATOM 1456 O . ARG A 188 ? -15.07822 -3.10404 -48.67068 1.000 27.09988 O ? A ? 188 1 + ATOM 1457 CB . ARG A 188 ? -15.68585 -1.55749 -51.31963 1.000 28.25780 C ? A ? 188 1 + ATOM 1458 CG . ARG A 188 ? -16.99040 -2.27405 -51.56664 1.000 39.57415 C ? A ? 188 1 + ATOM 1459 CD . ARG A 188 ? -17.16529 -2.58885 -53.03245 1.000 37.70782 C ? A ? 188 1 + ATOM 1460 NE . ARG A 188 ? -16.84984 -3.97599 -53.34722 1.000 43.51307 N ? A ? 188 1 + ATOM 1461 CZ . ARG A 188 ? -17.67592 -4.99344 -53.14384 1.000 46.07163 C ? A ? 188 1 + ATOM 1462 NH1 . ARG A 188 ? -18.85334 -4.82188 -52.56353 1.000 52.18122 N ? A ? 188 1 + ATOM 1463 NH2 . ARG A 188 ? -17.31482 -6.21233 -53.53783 1.000 51.06479 N ? A ? 188 1 + ATOM 1464 N . GLN A 189 ? -17.07674 -2.10951 -48.33188 1.000 26.32841 N ? A ? 189 1 + ATOM 1465 CA . GLN A 189 ? -17.48725 -3.06577 -47.31205 1.000 23.76034 C ? A ? 189 1 + ATOM 1466 C . GLN A 189 ? -17.75362 -4.44673 -47.89981 1.000 28.67415 C ? A ? 189 1 + ATOM 1467 O . GLN A 189 ? -18.86538 -4.72851 -48.36232 1.000 25.63184 O ? A ? 189 1 + ATOM 1468 CB . GLN A 189 ? -18.72534 -2.54953 -46.58189 1.000 27.81279 C ? A ? 189 1 + ATOM 1469 CG . GLN A 189 ? -19.17681 -3.42223 -45.43145 1.000 30.04922 C ? A ? 189 1 + ATOM 1470 CD . GLN A 189 ? -20.32512 -2.80289 -44.66983 1.000 33.06057 C ? A ? 189 1 + ATOM 1471 OE1 . GLN A 189 ? -20.19951 -1.70601 -44.12831 1.000 44.57743 O ? A ? 189 1 + ATOM 1472 NE2 . GLN A 189 ? -21.46085 -3.49078 -44.64119 1.000 33.88149 N ? A ? 189 1 + ATOM 1473 N . THR A 190 ? -16.74018 -5.31213 -47.86952 1.000 25.91906 N ? A ? 190 1 + ATOM 1474 CA . THR A 190 ? -16.86701 -6.69224 -48.32059 1.000 26.10606 C ? A ? 190 1 + ATOM 1475 C . THR A 190 ? -15.68695 -7.48748 -47.78145 1.000 28.98922 C ? A ? 190 1 + ATOM 1476 O . THR A 190 ? -14.62769 -6.93066 -47.48372 1.000 27.95750 O ? A ? 190 1 + ATOM 1477 CB . THR A 190 ? -16.92552 -6.78708 -49.85048 1.000 30.27052 C ? A ? 190 1 + ATOM 1478 OG1 . THR A 190 ? -17.09649 -8.15501 -50.24333 1.000 33.96358 O ? A ? 190 1 + ATOM 1479 CG2 . THR A 190 ? -15.64169 -6.23893 -50.46386 1.000 30.99571 C ? A ? 190 1 + ATOM 1480 N . ALA A 191 ? -15.88349 -8.79884 -47.65507 1.000 34.73478 N ? A ? 191 1 + ATOM 1481 CA . ALA A 191 ? -14.79985 -9.67578 -47.22605 1.000 33.63549 C ? A ? 191 1 + ATOM 1482 C . ALA A 191 ? -13.74392 -9.76774 -48.32142 1.000 34.95146 C ? A ? 191 1 + ATOM 1483 O . ALA A 191 ? -14.06013 -10.07243 -49.47498 1.000 35.61138 O ? A ? 191 1 + ATOM 1484 CB . ALA A 191 ? -15.33756 -11.06608 -46.88536 1.000 27.08662 C ? A ? 191 1 + ATOM 1485 N . GLN A 192 ? -12.48677 -9.50346 -47.96605 1.000 28.03723 N ? A ? 192 1 + ATOM 1486 CA . GLN A 192 ? -11.41326 -9.41819 -48.94848 1.000 28.21870 C ? A ? 192 1 + ATOM 1487 C . GLN A 192 ? -10.26302 -10.32863 -48.55172 1.000 21.51931 C ? A ? 192 1 + ATOM 1488 O . GLN A 192 ? -9.80999 -10.30127 -47.40355 1.000 30.20034 O ? A ? 192 1 + ATOM 1489 CB . GLN A 192 ? -10.92674 -7.97274 -49.09734 1.000 21.04109 C ? A ? 192 1 + ATOM 1490 CG . GLN A 192 ? -12.01710 -7.02275 -49.56517 1.000 22.01636 C ? A ? 192 1 + ATOM 1491 CD . GLN A 192 ? -11.58052 -5.57260 -49.55877 1.000 24.92039 C ? A ? 192 1 + ATOM 1492 OE1 . GLN A 192 ? -10.46258 -5.24568 -49.95406 1.000 25.35031 O ? A ? 192 1 + ATOM 1493 NE2 . GLN A 192 ? -12.46437 -4.69343 -49.10288 1.000 24.60059 N ? A ? 192 1 + ATOM 1494 N . ALA A 193 ? -9.78675 -11.11598 -49.51190 1.000 27.77535 N ? A ? 193 1 + ATOM 1495 CA . ALA A 193 ? -8.70245 -12.05683 -49.27259 1.000 29.75029 C ? A ? 193 1 + ATOM 1496 C . ALA A 193 ? -7.37063 -11.32121 -49.21106 1.000 34.89289 C ? A ? 193 1 + ATOM 1497 O . ALA A 193 ? -7.08960 -10.45430 -50.04508 1.000 36.37029 O ? A ? 193 1 + ATOM 1498 CB . ALA A 193 ? -8.66645 -13.12138 -50.36891 1.000 26.18502 C ? A ? 193 1 + ATOM 1499 N . ALA A 194 ? -6.55002 -11.67187 -48.22049 1.000 32.42333 N ? A ? 194 1 + ATOM 1500 CA . ALA A 194 ? -5.24304 -11.05251 -48.04862 1.000 31.38800 C ? A ? 194 1 + ATOM 1501 C . ALA A 194 ? -4.13131 -11.77693 -48.79342 1.000 29.32761 C ? A ? 194 1 + ATOM 1502 O . ALA A 194 ? -3.07416 -11.18184 -49.03017 1.000 33.89323 O ? A ? 194 1 + ATOM 1503 CB . ALA A 194 ? -4.88598 -10.98190 -46.56151 1.000 33.51117 C ? A ? 194 1 + ATOM 1504 N . GLY A 195 ? -4.33629 -13.03517 -49.15969 1.000 34.07148 N ? A ? 195 1 + ATOM 1505 CA . GLY A 195 ? -3.30576 -13.80955 -49.81392 1.000 30.41114 C ? A ? 195 1 + ATOM 1506 C . GLY A 195 ? -2.36846 -14.47999 -48.82340 1.000 37.22287 C ? A ? 195 1 + ATOM 1507 O . GLY A 195 ? -2.29450 -14.12689 -47.64587 1.000 32.42706 O ? A ? 195 1 + ATOM 1508 N . THR A 196 ? -1.63987 -15.47382 -49.33141 1.000 28.45401 N ? A ? 196 1 + ATOM 1509 CA . THR A 196 ? -0.71272 -16.24525 -48.51049 1.000 29.93435 C ? A ? 196 1 + ATOM 1510 C . THR A 196 ? 0.36835 -15.35099 -47.91282 1.000 33.10414 C ? A ? 196 1 + ATOM 1511 O . THR A 196 ? 1.01416 -14.57227 -48.62136 1.000 30.52798 O ? A ? 196 1 + ATOM 1512 CB . THR A 196 ? -0.07469 -17.35544 -49.34835 1.000 30.02211 C ? A ? 196 1 + ATOM 1513 OG1 . THR A 196 ? -1.05617 -18.35936 -49.63260 1.000 47.02438 O ? A ? 196 1 + ATOM 1514 CG2 . THR A 196 ? 1.09620 -17.98939 -48.61152 1.000 36.68912 C ? A ? 196 1 + ATOM 1515 N . ASP A 197 ? 0.55870 -15.46130 -46.60039 1.000 30.90291 N ? A ? 197 1 + ATOM 1516 CA . ASP A 197 ? 1.56758 -14.69213 -45.88431 1.000 32.22072 C ? A ? 197 1 + ATOM 1517 C . ASP A 197 ? 2.80292 -15.55760 -45.68217 1.000 33.07386 C ? A ? 197 1 + ATOM 1518 O . ASP A 197 ? 2.71372 -16.64917 -45.11081 1.000 46.75766 O ? A ? 197 1 + ATOM 1519 CB . ASP A 197 ? 1.03350 -14.20903 -44.53867 1.000 30.29654 C ? A ? 197 1 + ATOM 1520 CG . ASP A 197 ? 1.94070 -13.17709 -43.88779 1.000 44.46208 C ? A ? 197 1 + ATOM 1521 OD1 . ASP A 197 ? 2.80794 -12.60238 -44.59169 1.000 36.73458 O ? A ? 197 1 + ATOM 1522 OD2 . ASP A 197 ? 1.78437 -12.94033 -42.66963 1.000 37.73089 O ? A ? 197 1 + ATOM 1523 N . THR A 198 ? 3.94599 -15.07506 -46.15165 1.000 37.83041 N ? A ? 198 1 + ATOM 1524 CA . THR A 198 ? 5.20733 -15.77690 -45.99031 1.000 42.21093 C ? A ? 198 1 + ATOM 1525 C . THR A 198 ? 6.03654 -15.10833 -44.90193 1.000 32.29110 C ? A ? 198 1 + ATOM 1526 O . THR A 198 ? 5.93720 -13.89982 -44.67207 1.000 40.49010 O ? A ? 198 1 + ATOM 1527 CB . THR A 198 ? 5.99694 -15.81319 -47.30393 1.000 45.44944 C ? A ? 198 1 + ATOM 1528 OG1 . THR A 198 ? 6.59393 -14.53336 -47.54500 1.000 46.92787 O ? A ? 198 1 + ATOM 1529 CG2 . THR A 198 ? 5.07676 -16.15624 -48.46051 1.000 40.16179 C ? A ? 198 1 + ATOM 1530 N . THR A 199 ? 6.85061 -15.91194 -44.22659 1.000 33.79087 N ? A ? 199 1 + ATOM 1531 CA . THR A 199 ? 7.70963 -15.39088 -43.17413 1.000 31.95758 C ? A ? 199 1 + ATOM 1532 C . THR A 199 ? 8.86389 -14.60392 -43.78473 1.000 28.77348 C ? A ? 199 1 + ATOM 1533 O . THR A 199 ? 9.50575 -15.06152 -44.73642 1.000 25.66284 O ? A ? 199 1 + ATOM 1534 CB . THR A 199 ? 8.23654 -16.53757 -42.31161 1.000 36.92188 C ? A ? 199 1 + ATOM 1535 OG1 . THR A 199 ? 7.13520 -17.32323 -41.83951 1.000 36.92900 O ? A ? 199 1 + ATOM 1536 CG2 . THR A 199 ? 9.00031 -16.00287 -41.11863 1.000 35.24942 C ? A ? 199 1 + ATOM 1537 N . ILE A 200 ? 9.11352 -13.40745 -43.24883 1.000 27.90700 N ? A ? 200 1 + ATOM 1538 CA . ILE A 200 ? 10.21971 -12.57028 -43.70318 1.000 22.72210 C ? A ? 200 1 + ATOM 1539 C . ILE A 200 ? 11.52077 -13.17538 -43.20206 1.000 20.02454 C ? A ? 200 1 + ATOM 1540 O . ILE A 200 ? 11.91273 -12.95831 -42.05133 1.000 27.48633 O ? A ? 200 1 + ATOM 1541 CB . ILE A 200 ? 10.07384 -11.11648 -43.21907 1.000 27.11736 C ? A ? 200 1 + ATOM 1542 CG1 . ILE A 200 ? 8.66645 -10.59514 -43.50838 1.000 25.03213 C ? A ? 200 1 + ATOM 1543 CG2 . ILE A 200 ? 11.11761 -10.22817 -43.89077 1.000 17.04574 C ? A ? 200 1 + ATOM 1544 CD1 . ILE A 200 ? 8.35741 -10.49129 -44.98373 1.000 33.06498 C ? A ? 200 1 + ATOM 1545 N . THR A 201 ? 12.19813 -13.92932 -44.06783 1.000 21.39669 N ? A ? 201 1 + ATOM 1546 CA . THR A 201 ? 13.38923 -14.66430 -43.65808 1.000 20.62351 C ? A ? 201 1 + ATOM 1547 C . THR A 201 ? 14.47220 -13.73451 -43.12582 1.000 24.93318 C ? A ? 201 1 + ATOM 1548 O . THR A 201 ? 15.07900 -14.01372 -42.08404 1.000 18.58585 O ? A ? 201 1 + ATOM 1549 CB . THR A 201 ? 13.91515 -15.47882 -44.83359 1.000 25.55881 C ? A ? 201 1 + ATOM 1550 OG1 . THR A 201 ? 12.83271 -16.21989 -45.40929 1.000 25.42575 O ? A ? 201 1 + ATOM 1551 CG2 . THR A 201 ? 14.99761 -16.43848 -44.36571 1.000 29.40636 C ? A ? 201 1 + ATOM 1552 N . VAL A 202 ? 14.72475 -12.61943 -43.81919 1.000 19.94424 N ? A ? 202 1 + ATOM 1553 CA . VAL A 202 ? 15.78364 -11.71349 -43.38219 1.000 21.61859 C ? A ? 202 1 + ATOM 1554 C . VAL A 202 ? 15.49324 -11.17396 -41.98206 1.000 22.79884 C ? A ? 202 1 + ATOM 1555 O . VAL A 202 ? 16.42062 -10.93610 -41.19731 1.000 22.19170 O ? A ? 202 1 + ATOM 1556 CB . VAL A 202 ? 15.98899 -10.58723 -44.42197 1.000 25.05917 C ? A ? 202 1 + ATOM 1557 CG1 . VAL A 202 ? 14.81497 -9.60834 -44.43159 1.000 23.38159 C ? A ? 202 1 + ATOM 1558 CG2 . VAL A 202 ? 17.31550 -9.86575 -44.17646 1.000 25.54602 C ? A ? 202 1 + ATOM 1559 N . ASN A 203 ? 14.21198 -11.01203 -41.62980 1.000 16.95129 N ? A ? 203 1 + ATOM 1560 CA . ASN A 203 ? 13.85726 -10.58453 -40.27815 1.000 19.77997 C ? A ? 203 1 + ATOM 1561 C . ASN A 203 ? 14.12346 -11.67996 -39.25150 1.000 22.69491 C ? A ? 203 1 + ATOM 1562 O . ASN A 203 ? 14.58324 -11.39154 -38.14146 1.000 23.05216 O ? A ? 203 1 + ATOM 1563 CB . ASN A 203 ? 12.39295 -10.15663 -40.22607 1.000 17.28552 C ? A ? 203 1 + ATOM 1564 CG . ASN A 203 ? 12.15172 -8.84253 -40.92106 1.000 21.19268 C ? A ? 203 1 + ATOM 1565 OD1 . ASN A 203 ? 13.07780 -8.22731 -41.44128 1.000 22.91613 O ? A ? 203 1 + ATOM 1566 ND2 . ASN A 203 ? 10.90162 -8.41011 -40.94918 1.000 16.69207 N ? A ? 203 1 + ATOM 1567 N . VAL A 204 ? 13.82784 -12.93845 -39.58862 1.000 18.87695 N ? A ? 204 1 + ATOM 1568 CA . VAL A 204 ? 14.10753 -14.02829 -38.65569 1.000 24.24239 C ? A ? 204 1 + ATOM 1569 C . VAL A 204 ? 15.60166 -14.12070 -38.38724 1.000 19.87295 C ? A ? 204 1 + ATOM 1570 O . VAL A 204 ? 16.02990 -14.31699 -37.24411 1.000 21.07750 O ? A ? 204 1 + ATOM 1571 CB . VAL A 204 ? 13.54727 -15.36106 -39.18663 1.000 20.13740 C ? A ? 204 1 + ATOM 1572 CG1 . VAL A 204 ? 13.92018 -16.50750 -38.24714 1.000 23.63440 C ? A ? 204 1 + ATOM 1573 CG2 . VAL A 204 ? 12.04214 -15.27670 -39.33937 1.000 20.89476 C ? A ? 204 1 + ATOM 1574 N . LEU A 205 ? 16.41837 -13.95894 -39.43226 1.000 20.54918 N ? A ? 205 1 + ATOM 1575 CA . LEU A 205 ? 17.86712 -14.02309 -39.26133 1.000 21.25839 C ? A ? 205 1 + ATOM 1576 C . LEU A 205 ? 18.37552 -12.89403 -38.37561 1.000 21.89074 C ? A ? 205 1 + ATOM 1577 O . LEU A 205 ? 19.23178 -13.11622 -37.51165 1.000 22.19885 O ? A ? 205 1 + ATOM 1578 CB . LEU A 205 ? 18.55543 -13.98288 -40.62318 1.000 22.91869 C ? A ? 205 1 + ATOM 1579 CG . LEU A 205 ? 18.26103 -15.19230 -41.50538 1.000 21.16300 C ? A ? 205 1 + ATOM 1580 CD1 . LEU A 205 ? 18.76930 -14.95667 -42.91680 1.000 27.66036 C ? A ? 205 1 + ATOM 1581 CD2 . LEU A 205 ? 18.89332 -16.42426 -40.89005 1.000 22.28955 C ? A ? 205 1 + ATOM 1582 N . ALA A 206 ? 17.86876 -11.67425 -38.58278 1.000 23.11570 N ? A ? 206 1 + ATOM 1583 CA . ALA A 206 ? 18.26290 -10.55142 -37.73542 1.000 26.74714 C ? A ? 206 1 + ATOM 1584 C . ALA A 206 ? 17.90049 -10.80991 -36.27941 1.000 23.54045 C ? A ? 206 1 + ATOM 1585 O . ALA A 206 ? 18.66190 -10.46440 -35.36732 1.000 28.85174 O ? A ? 206 1 + ATOM 1586 CB . ALA A 206 ? 17.60280 -9.26303 -38.22983 1.000 20.64724 C ? A ? 206 1 + ATOM 1587 N . TRP A 207 ? 16.73670 -11.42007 -36.04901 1.000 21.92281 N ? A ? 207 1 + ATOM 1588 CA . TRP A 207 ? 16.30972 -11.76448 -34.69854 1.000 19.26128 C ? A ? 207 1 + ATOM 1589 C . TRP A 207 ? 17.21766 -12.82619 -34.08261 1.000 27.98334 C ? A ? 207 1 + ATOM 1590 O . TRP A 207 ? 17.49246 -12.79557 -32.87636 1.000 24.19843 O ? A ? 207 1 + ATOM 1591 CB . TRP A 207 ? 14.85341 -12.22681 -34.74424 1.000 20.81444 C ? A ? 207 1 + ATOM 1592 CG . TRP A 207 ? 14.29830 -12.71127 -33.45031 1.000 29.14280 C ? A ? 207 1 + ATOM 1593 CD1 . TRP A 207 ? 13.95278 -11.95706 -32.36414 1.000 27.47449 C ? A ? 207 1 + ATOM 1594 CD2 . TRP A 207 ? 13.98681 -14.06581 -33.11584 1.000 26.20422 C ? A ? 207 1 + ATOM 1595 NE1 . TRP A 207 ? 13.45813 -12.76601 -31.36738 1.000 27.20909 N ? A ? 207 1 + ATOM 1596 CE2 . TRP A 207 ? 13.46918 -14.06490 -31.80549 1.000 26.09126 C ? A ? 207 1 + ATOM 1597 CE3 . TRP A 207 ? 14.10116 -15.28092 -33.79658 1.000 23.22479 C ? A ? 207 1 + ATOM 1598 CZ2 . TRP A 207 ? 13.06817 -15.23215 -31.16289 1.000 30.82618 C ? A ? 207 1 + ATOM 1599 CZ3 . TRP A 207 ? 13.70307 -16.43831 -33.15742 1.000 29.79600 C ? A ? 207 1 + ATOM 1600 CH2 . TRP A 207 ? 13.18982 -16.40618 -31.85496 1.000 29.32625 C ? A ? 207 1 + ATOM 1601 N . LEU A 208 ? 17.70660 -13.76537 -34.89730 1.000 22.57689 N ? A ? 208 1 + ATOM 1602 CA . LEU A 208 ? 18.64789 -14.75924 -34.39014 1.000 24.90317 C ? A ? 208 1 + ATOM 1603 C . LEU A 208 ? 19.99023 -14.12608 -34.03952 1.000 27.76917 C ? A ? 208 1 + ATOM 1604 O . LEU A 208 ? 20.64341 -14.54167 -33.07542 1.000 23.90895 O ? A ? 208 1 + ATOM 1605 CB . LEU A 208 ? 18.82743 -15.88331 -35.40876 1.000 24.40956 C ? A ? 208 1 + ATOM 1606 CG . LEU A 208 ? 17.64362 -16.84503 -35.53183 1.000 26.96567 C ? A ? 208 1 + ATOM 1607 CD1 . LEU A 208 ? 17.88710 -17.85344 -36.64622 1.000 28.69645 C ? A ? 208 1 + ATOM 1608 CD2 . LEU A 208 ? 17.38381 -17.55161 -34.20484 1.000 25.95332 C ? A ? 208 1 + ATOM 1609 N . TYR A 209 ? 20.42466 -13.12535 -34.80982 1.000 21.86922 N ? A ? 209 1 + ATOM 1610 CA . TYR A 209 ? 21.60573 -12.36781 -34.41064 1.000 20.69213 C ? A ? 209 1 + ATOM 1611 C . TYR A 209 ? 21.35595 -11.62698 -33.10229 1.000 27.99262 C ? A ? 209 1 + ATOM 1612 O . TYR A 209 ? 22.24000 -11.56078 -32.24041 1.000 28.75204 O ? A ? 209 1 + ATOM 1613 CB . TYR A 209 ? 22.01653 -11.38983 -35.51289 1.000 26.51973 C ? A ? 209 1 + ATOM 1614 CG . TYR A 209 ? 22.85455 -12.00418 -36.61721 1.000 27.79866 C ? A ? 209 1 + ATOM 1615 CD1 . TYR A 209 ? 24.14407 -12.46323 -36.36844 1.000 30.60132 C ? A ? 209 1 + ATOM 1616 CD2 . TYR A 209 ? 22.36325 -12.10711 -37.91321 1.000 26.60506 C ? A ? 209 1 + ATOM 1617 CE1 . TYR A 209 ? 24.91619 -13.02096 -37.38136 1.000 33.47252 C ? A ? 209 1 + ATOM 1618 CE2 . TYR A 209 ? 23.12805 -12.65961 -38.93047 1.000 31.18299 C ? A ? 209 1 + ATOM 1619 CZ . TYR A 209 ? 24.40116 -13.11544 -38.66004 1.000 33.07385 C ? A ? 209 1 + ATOM 1620 OH . TYR A 209 ? 25.15796 -13.66539 -39.67313 1.000 32.65896 O ? A ? 209 1 + ATOM 1621 N . ALA A 210 ? 20.15035 -11.07230 -32.93236 1.000 26.66936 N ? A ? 210 1 + ATOM 1622 CA . ALA A 210 ? 19.80232 -10.42704 -31.67014 1.000 29.57529 C ? A ? 210 1 + ATOM 1623 C . ALA A 210 ? 19.89980 -11.40790 -30.50984 1.000 29.57593 C ? A ? 210 1 + ATOM 1624 O . ALA A 210 ? 20.33947 -11.04284 -29.41327 1.000 23.74317 O ? A ? 210 1 + ATOM 1625 CB . ALA A 210 ? 18.39701 -9.83089 -31.75345 1.000 21.07999 C ? A ? 210 1 + ATOM 1626 N . ALA A 211 ? 19.49661 -12.66175 -30.73509 1.000 26.05163 N ? A ? 211 1 + ATOM 1627 CA . ALA A 211 ? 19.62596 -13.67787 -29.69660 1.000 25.82769 C ? A ? 211 1 + ATOM 1628 C . ALA A 211 ? 21.08636 -13.94127 -29.36002 1.000 27.79586 C ? A ? 211 1 + ATOM 1629 O . ALA A 211 ? 21.43718 -14.09847 -28.18580 1.000 36.99255 O ? A ? 211 1 + ATOM 1630 CB . ALA A 211 ? 18.94167 -14.97102 -30.13451 1.000 26.63489 C ? A ? 211 1 + ATOM 1631 N . VAL A 212 ? 21.95152 -13.99290 -30.37579 1.000 25.92572 N ? A ? 212 1 + ATOM 1632 CA . VAL A 212 ? 23.36375 -14.27925 -30.13754 1.000 28.12884 C ? A ? 212 1 + ATOM 1633 C . VAL A 212 ? 24.01918 -13.13481 -29.37811 1.000 28.19919 C ? A ? 212 1 + ATOM 1634 O . VAL A 212 ? 24.81909 -13.35646 -28.46115 1.000 29.88873 O ? A ? 212 1 + ATOM 1635 CB . VAL A 212 ? 24.08091 -14.56378 -31.46978 1.000 27.64157 C ? A ? 212 1 + ATOM 1636 CG1 . VAL A 212 ? 25.57579 -14.67668 -31.25107 1.000 29.74821 C ? A ? 212 1 + ATOM 1637 CG2 . VAL A 212 ? 23.52925 -15.83494 -32.10338 1.000 30.19425 C ? A ? 212 1 + ATOM 1638 N . ILE A 213 ? 23.68711 -11.89453 -29.74523 1.000 34.20413 N ? A ? 213 1 + ATOM 1639 CA . ILE A 213 ? 24.21216 -10.72762 -29.04006 1.000 35.61595 C ? A ? 213 1 + ATOM 1640 C . ILE A 213 ? 23.83368 -10.77408 -27.56336 1.000 34.53861 C ? A ? 213 1 + ATOM 1641 O . ILE A 213 ? 24.61318 -10.36442 -26.69451 1.000 33.11953 O ? A ? 213 1 + ATOM 1642 CB . ILE A 213 ? 23.71152 -9.43911 -29.71982 1.000 34.37411 C ? A ? 213 1 + ATOM 1643 CG1 . ILE A 213 ? 24.25874 -9.34565 -31.14601 1.000 26.27426 C ? A ? 213 1 + ATOM 1644 CG2 . ILE A 213 ? 24.08806 -8.20749 -28.91034 1.000 30.51764 C ? A ? 213 1 + ATOM 1645 CD1 . ILE A 213 ? 23.75899 -8.14823 -31.91751 1.000 24.02893 C ? A ? 213 1 + ATOM 1646 N . ASN A 214 ? 22.64096 -11.28383 -27.25353 1.000 29.97534 N ? A ? 214 1 + ATOM 1647 CA . ASN A 214 ? 22.16323 -11.38705 -25.88211 1.000 31.31203 C ? A ? 214 1 + ATOM 1648 C . ASN A 214 ? 22.51892 -12.71779 -25.22706 1.000 38.83083 C ? A ? 214 1 + ATOM 1649 O . ASN A 214 ? 21.86328 -13.11400 -24.25650 1.000 45.68217 O ? A ? 214 1 + ATOM 1650 CB . ASN A 214 ? 20.65065 -11.16589 -25.83171 1.000 30.64203 C ? A ? 214 1 + ATOM 1651 CG . ASN A 214 ? 20.27475 -9.70903 -25.98142 1.000 41.03587 C ? A ? 214 1 + ATOM 1652 OD1 . ASN A 214 ? 20.28076 -8.95284 -25.01052 1.000 49.00525 O ? A ? 214 1 + ATOM 1653 ND2 . ASN A 214 ? 19.94806 -9.30383 -27.20406 1.000 42.18720 N ? A ? 214 1 + ATOM 1654 N . GLY A 215 ? 23.53530 -13.41320 -25.73315 1.000 38.54288 N ? A ? 215 1 + ATOM 1655 CA . GLY A 215 ? 24.00353 -14.62778 -25.09412 1.000 43.62797 C ? A ? 215 1 + ATOM 1656 C . GLY A 215 ? 23.09653 -15.83013 -25.22445 1.000 42.66691 C ? A ? 215 1 + ATOM 1657 O . GLY A 215 ? 23.19893 -16.75712 -24.41763 1.000 57.58995 O ? A ? 215 1 + ATOM 1658 N . ASP A 216 ? 22.20969 -15.84849 -26.21356 1.000 32.91152 N ? A ? 216 1 + ATOM 1659 CA . ASP A 216 ? 21.31498 -16.97883 -26.45496 1.000 34.02242 C ? A ? 216 1 + ATOM 1660 C . ASP A 216 ? 21.75034 -17.63084 -27.76275 1.000 36.35939 C ? A ? 216 1 + ATOM 1661 O . ASP A 216 ? 21.44146 -17.13133 -28.84789 1.000 41.62139 O ? A ? 216 1 + ATOM 1662 CB . ASP A 216 ? 19.86204 -16.52000 -26.50780 1.000 37.17463 C ? A ? 216 1 + ATOM 1663 CG . ASP A 216 ? 18.91758 -17.51625 -25.87890 1.000 39.53865 C ? A ? 216 1 + ATOM 1664 OD1 . ASP A 216 ? 19.38226 -18.61222 -25.49826 1.000 46.97236 O ? A ? 216 1 + ATOM 1665 OD2 . ASP A 216 ? 17.71515 -17.20060 -25.75662 1.000 43.94484 O ? A ? 216 1 + ATOM 1666 N . ARG A 217 ? 22.46234 -18.75567 -27.65948 1.000 34.02477 N ? A ? 217 1 + ATOM 1667 CA . ARG A 217 ? 23.15807 -19.29155 -28.82325 1.000 41.04080 C ? A ? 217 1 + ATOM 1668 C . ARG A 217 ? 23.09258 -20.81374 -28.93696 1.000 44.92232 C ? A ? 217 1 + ATOM 1669 O . ARG A 217 ? 23.94456 -21.40723 -29.61041 1.000 46.22233 O ? A ? 217 1 + ATOM 1670 CB . ARG A 217 ? 24.61976 -18.86773 -28.78330 1.000 43.60713 C ? A ? 217 1 + ATOM 1671 CG . ARG A 217 ? 25.31291 -19.32270 -27.51835 1.000 37.51659 C ? A ? 217 1 + ATOM 1672 CD . ARG A 217 ? 26.80513 -19.17067 -27.62305 1.000 42.28547 C ? A ? 217 1 + ATOM 1673 NE . ARG A 217 ? 27.18063 -17.89963 -28.22863 1.000 42.60597 N ? A ? 217 1 + ATOM 1674 CZ . ARG A 217 ? 27.87293 -17.78525 -29.35288 1.000 36.93673 C ? A ? 217 1 + ATOM 1675 NH1 . ARG A 217 ? 28.28798 -18.85048 -30.01921 1.000 38.18531 N ? A ? 217 1 + ATOM 1676 NH2 . ARG A 217 ? 28.17298 -16.57257 -29.80875 1.000 37.79429 N ? A ? 217 1 + ATOM 1677 N . TRP A 218 ? 22.10938 -21.46458 -28.31147 1.000 39.41685 N ? A ? 218 1 + ATOM 1678 CA . TRP A 218 ? 22.05483 -22.92294 -28.35650 1.000 40.39411 C ? A ? 218 1 + ATOM 1679 C . TRP A 218 ? 21.81104 -23.44323 -29.76780 1.000 43.63656 C ? A ? 218 1 + ATOM 1680 O . TRP A 218 ? 22.22098 -24.56421 -30.09375 1.000 43.67932 O ? A ? 218 1 + ATOM 1681 CB . TRP A 218 ? 20.97018 -23.43806 -27.41063 1.000 49.30433 C ? A ? 218 1 + ATOM 1682 CG . TRP A 218 ? 19.59084 -22.93102 -27.72341 1.000 39.24429 C ? A ? 218 1 + ATOM 1683 CD1 . TRP A 218 ? 18.96788 -21.85401 -27.16449 1.000 37.07977 C ? A ? 218 1 + ATOM 1684 CD2 . TRP A 218 ? 18.65996 -23.49214 -28.65774 1.000 43.21442 C ? A ? 218 1 + ATOM 1685 NE1 . TRP A 218 ? 17.70979 -21.70550 -27.69626 1.000 44.71649 N ? A ? 218 1 + ATOM 1686 CE2 . TRP A 218 ? 17.49668 -22.69789 -28.61616 1.000 44.43693 C ? A ? 218 1 + ATOM 1687 CE3 . TRP A 218 ? 18.69761 -24.58784 -29.52542 1.000 38.83096 C ? A ? 218 1 + ATOM 1688 CZ2 . TRP A 218 ? 16.38389 -22.96280 -29.40980 1.000 42.91467 C ? A ? 218 1 + ATOM 1689 CZ3 . TRP A 218 ? 17.59309 -24.84778 -30.31310 1.000 38.11430 C ? A ? 218 1 + ATOM 1690 CH2 . TRP A 218 ? 16.45180 -24.03930 -30.25048 1.000 41.89608 C ? A ? 218 1 + ATOM 1691 N . PHE A 219 ? 21.14944 -22.65060 -30.61131 1.000 40.21769 N ? A ? 219 1 + ATOM 1692 CA . PHE A 219 ? 20.78067 -23.07480 -31.95594 1.000 39.80644 C ? A ? 219 1 + ATOM 1693 C . PHE A 219 ? 21.94218 -23.02159 -32.93742 1.000 42.37025 C ? A ? 219 1 + ATOM 1694 O . PHE A 219 ? 21.78614 -23.47239 -34.07795 1.000 39.64798 O ? A ? 219 1 + ATOM 1695 CB . PHE A 219 ? 19.63482 -22.20327 -32.46973 1.000 39.28581 C ? A ? 219 1 + ATOM 1696 CG . PHE A 219 ? 19.84155 -20.73549 -32.22918 1.000 32.34976 C ? A ? 219 1 + ATOM 1697 CD1 . PHE A 219 ? 20.54101 -19.96252 -33.13968 1.000 38.94088 C ? A ? 219 1 + ATOM 1698 CD2 . PHE A 219 ? 19.33978 -20.13008 -31.08871 1.000 31.90850 C ? A ? 219 1 + ATOM 1699 CE1 . PHE A 219 ? 20.73332 -18.61212 -32.91911 1.000 32.12377 C ? A ? 219 1 + ATOM 1700 CE2 . PHE A 219 ? 19.52644 -18.78666 -30.86455 1.000 31.34129 C ? A ? 219 1 + ATOM 1701 CZ . PHE A 219 ? 20.22412 -18.02457 -31.78032 1.000 28.81414 C ? A ? 219 1 + ATOM 1702 N . LEU A 220 ? 23.08954 -22.48686 -32.52730 1.000 44.04201 N ? A ? 220 1 + ATOM 1703 CA . LEU A 220 ? 24.23298 -22.34168 -33.41711 1.000 45.74622 C ? A ? 220 1 + ATOM 1704 C . LEU A 220 ? 24.92153 -23.68054 -33.63776 1.000 45.60841 C ? A ? 220 1 + ATOM 1705 O . LEU A 220 ? 25.25462 -24.38490 -32.67984 1.000 56.16354 O ? A ? 220 1 + ATOM 1706 CB . LEU A 220 ? 25.22991 -21.33907 -32.84056 1.000 39.52748 C ? A ? 220 1 + ATOM 1707 CG . LEU A 220 ? 24.78755 -19.88176 -32.81724 1.000 35.30554 C ? A ? 220 1 + ATOM 1708 CD1 . LEU A 220 ? 25.87985 -19.03320 -32.22125 1.000 33.31093 C ? A ? 220 1 + ATOM 1709 CD2 . LEU A 220 ? 24.45788 -19.42001 -34.22454 1.000 34.08725 C ? A ? 220 1 + ATOM 1710 N . ASN A 221 ? 25.14303 -24.02460 -34.89900 1.000 49.49927 N ? A ? 221 1 + ATOM 1711 CA . ASN A 221 ? 25.94552 -25.18159 -35.26289 1.000 64.07060 C ? A ? 221 1 + ATOM 1712 C . ASN A 221 ? 27.18158 -24.71792 -36.02463 1.000 61.67786 C ? A ? 221 1 + ATOM 1713 O . ASN A 221 ? 27.32933 -23.53898 -36.36011 1.000 56.28611 O ? A ? 221 1 + ATOM 1714 CB . ASN A 221 ? 25.12574 -26.18386 -36.09183 1.000 47.27335 C ? A ? 221 1 + ATOM 1715 CG . ASN A 221 ? 24.46151 -25.54785 -37.30013 1.000 52.07650 C ? A ? 221 1 + ATOM 1716 OD1 . ASN A 221 ? 25.09458 -24.82065 -38.06475 1.000 49.98570 O ? A ? 221 1 + ATOM 1717 ND2 . ASN A 221 ? 23.17219 -25.81799 -37.47344 1.000 51.07840 N ? A ? 221 1 + ATOM 1718 N . ARG A 222 ? 28.08089 -25.66414 -36.29442 1.000 55.07774 N ? A ? 222 1 + ATOM 1719 CA . ARG A 222 ? 29.30389 -25.38715 -37.03547 1.000 59.18077 C ? A ? 222 1 + ATOM 1720 C . ARG A 222 ? 29.15749 -25.68452 -38.52424 1.000 55.71458 C ? A ? 222 1 + ATOM 1721 O . ARG A 222 ? 30.16373 -25.84842 -39.22229 1.000 59.81341 O ? A ? 222 1 + ATOM 1722 CB . ARG A 222 ? 30.47099 -26.17459 -36.43800 1.000 55.90774 C ? A ? 222 1 + ATOM 1723 CG . ARG A 222 ? 30.70293 -25.87438 -34.96461 1.000 63.73641 C ? A ? 222 1 + ATOM 1724 CD . ARG A 222 ? 32.08902 -25.29345 -34.70232 1.000 73.77048 C ? A ? 222 1 + ATOM 1725 NE . ARG A 222 ? 32.37379 -24.12732 -35.53145 1.000 77.90614 N ? A ? 222 1 + ATOM 1726 CZ . ARG A 222 ? 33.32321 -24.07661 -36.45678 1.000 79.23902 C ? A ? 222 1 + ATOM 1727 NH1 . ARG A 222 ? 34.12727 -25.10476 -36.67946 1.000 72.57854 N ? A ? 222 1 + ATOM 1728 NH2 . ARG A 222 ? 33.47277 -22.96439 -37.17322 1.000 74.61533 N ? A ? 222 1 + ATOM 1729 N . PHE A 223 ? 27.92738 -25.74008 -39.02331 1.000 58.83375 N ? A ? 223 1 + ATOM 1730 CA . PHE A 223 ? 27.66715 -25.99052 -40.43077 1.000 51.61402 C ? A ? 223 1 + ATOM 1731 C . PHE A 223 ? 27.54842 -24.67907 -41.19825 1.000 57.30713 C ? A ? 223 1 + ATOM 1732 O . PHE A 223 ? 27.34923 -23.60248 -40.62636 1.000 51.17686 O ? A ? 223 1 + ATOM 1733 CB . PHE A 223 ? 26.38520 -26.80471 -40.60857 1.000 48.37134 C ? A ? 223 1 + ATOM 1734 CG . PHE A 223 ? 26.36685 -28.08227 -39.82877 1.000 55.41855 C ? A ? 223 1 + ATOM 1735 CD1 . PHE A 223 ? 27.42175 -28.97608 -39.91207 1.000 58.65258 C ? A ? 223 1 + ATOM 1736 CD2 . PHE A 223 ? 25.30004 -28.38451 -39.00016 1.000 53.61983 C ? A ? 223 1 + ATOM 1737 CE1 . PHE A 223 ? 27.40905 -30.15233 -39.18890 1.000 56.23962 C ? A ? 223 1 + ATOM 1738 CE2 . PHE A 223 ? 25.28005 -29.55836 -38.27453 1.000 55.85712 C ? A ? 223 1 + ATOM 1739 CZ . PHE A 223 ? 26.33604 -30.44342 -38.36827 1.000 59.19145 C ? A ? 223 1 + ATOM 1740 N . THR A 224 ? 27.67806 -24.78738 -42.51560 1.000 59.57249 N ? A ? 224 1 + ATOM 1741 CA . THR A 224 ? 27.41662 -23.68801 -43.42709 1.000 50.20103 C ? A ? 224 1 + ATOM 1742 C . THR A 224 ? 26.57822 -24.21972 -44.58032 1.000 51.33625 C ? A ? 224 1 + ATOM 1743 O . THR A 224 ? 26.38993 -25.42999 -44.73521 1.000 57.93262 O ? A ? 224 1 + ATOM 1744 CB . THR A 224 ? 28.71843 -23.05099 -43.93985 1.000 61.14494 C ? A ? 224 1 + ATOM 1745 OG1 . THR A 224 ? 28.43856 -21.75666 -44.49051 1.000 49.96994 O ? A ? 224 1 + ATOM 1746 CG2 . THR A 224 ? 29.36814 -23.93148 -45.00783 1.000 55.59588 C ? A ? 224 1 + ATOM 1747 N . THR A 225 ? 26.06343 -23.30159 -45.39122 1.000 48.18166 N ? A ? 225 1 + ATOM 1748 CA . THR A 225 ? 25.21999 -23.67972 -46.51177 1.000 39.33708 C ? A ? 225 1 + ATOM 1749 C . THR A 225 ? 25.38051 -22.64504 -47.61188 1.000 52.07707 C ? A ? 225 1 + ATOM 1750 O . THR A 225 ? 25.77810 -21.50243 -47.36381 1.000 44.91566 O ? A ? 225 1 + ATOM 1751 CB . THR A 225 ? 23.74561 -23.79846 -46.09438 1.000 42.81829 C ? A ? 225 1 + ATOM 1752 OG1 . THR A 225 ? 22.95773 -24.23479 -47.20844 1.000 39.03131 O ? A ? 225 1 + ATOM 1753 CG2 . THR A 225 ? 23.21348 -22.45511 -45.59649 1.000 43.79499 C ? A ? 225 1 + ATOM 1754 N . THR A 226 ? 25.08425 -23.06393 -48.83811 1.000 50.02669 N ? A ? 226 1 + ATOM 1755 CA . THR A 226 ? 24.95313 -22.10968 -49.92444 1.000 42.03638 C ? A ? 226 1 + ATOM 1756 C . THR A 226 ? 23.59821 -21.42106 -49.83008 1.000 39.21263 C ? A ? 226 1 + ATOM 1757 O . THR A 226 ? 22.64151 -21.96119 -49.26669 1.000 35.28812 O ? A ? 226 1 + ATOM 1758 CB . THR A 226 ? 25.10353 -22.79450 -51.28349 1.000 42.11621 C ? A ? 226 1 + ATOM 1759 OG1 . THR A 226 ? 24.06881 -23.77126 -51.44568 1.000 52.09367 O ? A ? 226 1 + ATOM 1760 CG2 . THR A 226 ? 26.45858 -23.47637 -51.39016 1.000 45.62832 C ? A ? 226 1 + ATOM 1761 N . LEU A 227 ? 23.53401 -20.20007 -50.36313 1.000 41.29817 N ? A ? 227 1 + ATOM 1762 CA . LEU A 227 ? 22.26840 -19.47763 -50.40019 1.000 32.69559 C ? A ? 227 1 + ATOM 1763 C . LEU A 227 ? 21.21907 -20.26444 -51.17290 1.000 40.49881 C ? A ? 227 1 + ATOM 1764 O . LEU A 227 ? 20.03130 -20.23131 -50.83404 1.000 42.38913 O ? A ? 227 1 + ATOM 1765 CB . LEU A 227 ? 22.48461 -18.09664 -51.01917 1.000 36.61900 C ? A ? 227 1 + ATOM 1766 CG . LEU A 227 ? 21.38763 -17.04183 -50.88639 1.000 43.15261 C ? A ? 227 1 + ATOM 1767 CD1 . LEU A 227 ? 20.95222 -16.90903 -49.43636 1.000 41.29476 C ? A ? 227 1 + ATOM 1768 CD2 . LEU A 227 ? 21.87936 -15.70222 -51.42800 1.000 33.24780 C ? A ? 227 1 + ATOM 1769 N . ASN A 228 ? 21.64759 -20.99678 -52.20396 1.000 44.23267 N ? A ? 228 1 + ATOM 1770 CA . ASN A 228 ? 20.72337 -21.80156 -52.99650 1.000 45.60082 C ? A ? 228 1 + ATOM 1771 C . ASN A 228 ? 20.16613 -22.97007 -52.19006 1.000 37.31739 C ? A ? 228 1 + ATOM 1772 O . ASN A 228 ? 18.96197 -23.24488 -52.23877 1.000 36.83793 O ? A ? 228 1 + ATOM 1773 CB . ASN A 228 ? 21.43063 -22.29529 -54.25934 1.000 40.27729 C ? A ? 228 1 + ATOM 1774 CG . ASN A 228 ? 20.55043 -23.16533 -55.11734 1.000 41.92577 C ? A ? 228 1 + ATOM 1775 OD1 . ASN A 228 ? 20.77503 -24.37122 -55.23473 1.000 44.39758 O ? A ? 228 1 + ATOM 1776 ND2 . ASN A 228 ? 19.53646 -22.56107 -55.72483 1.000 49.90087 N ? A ? 228 1 + ATOM 1777 N . ASP A 229 ? 21.02509 -23.66420 -51.44023 1.000 42.00557 N ? A ? 229 1 + ATOM 1778 CA . ASP A 229 ? 20.57623 -24.80230 -50.64194 1.000 49.29257 C ? A ? 229 1 + ATOM 1779 C . ASP A 229 ? 19.58424 -24.36462 -49.56989 1.000 44.33453 C ? A ? 229 1 + ATOM 1780 O . ASP A 229 ? 18.55477 -25.01586 -49.35835 1.000 41.64523 O ? A ? 229 1 + ATOM 1781 CB . ASP A 229 ? 21.78508 -25.50086 -50.01192 1.000 58.47196 C ? A ? 229 1 + ATOM 1782 CG . ASP A 229 ? 21.43019 -26.82887 -49.35768 1.000 71.70789 C ? A ? 229 1 + ATOM 1783 OD1 . ASP A 229 ? 20.24118 -27.21968 -49.37666 1.000 71.35239 O ? A ? 229 1 + ATOM 1784 OD2 . ASP A 229 ? 22.35278 -27.48719 -48.82535 1.000 75.41143 O ? A ? 229 1 + ATOM 1785 N . PHE A 230 ? 19.88220 -23.26048 -48.87814 1.000 39.55259 N ? A ? 230 1 + ATOM 1786 CA . PHE A 230 ? 18.98426 -22.77424 -47.83414 1.000 46.09884 C ? A ? 230 1 + ATOM 1787 C . PHE A 230 ? 17.62568 -22.39026 -48.40503 1.000 41.34838 C ? A ? 230 1 + ATOM 1788 O . PHE A 230 ? 16.58542 -22.69383 -47.80767 1.000 36.80634 O ? A ? 230 1 + ATOM 1789 CB . PHE A 230 ? 19.60979 -21.58145 -47.10860 1.000 46.10300 C ? A ? 230 1 + ATOM 1790 CG . PHE A 230 ? 18.65279 -20.85553 -46.20224 1.000 43.99984 C ? A ? 230 1 + ATOM 1791 CD1 . PHE A 230 ? 18.38392 -21.33671 -44.92952 1.000 37.47311 C ? A ? 230 1 + ATOM 1792 CD2 . PHE A 230 ? 18.01844 -19.69398 -46.62520 1.000 40.58136 C ? A ? 230 1 + ATOM 1793 CE1 . PHE A 230 ? 17.50088 -20.67567 -44.09397 1.000 36.45219 C ? A ? 230 1 + ATOM 1794 CE2 . PHE A 230 ? 17.13337 -19.02743 -45.79539 1.000 37.29926 C ? A ? 230 1 + ATOM 1795 CZ . PHE A 230 ? 16.87550 -19.51914 -44.52694 1.000 42.81479 C ? A ? 230 1 + ATOM 1796 N . ASN A 231 ? 17.61466 -21.71592 -49.55928 1.000 38.94653 N ? A ? 231 1 + ATOM 1797 CA . ASN A 231 ? 16.35083 -21.30553 -50.16114 1.000 38.96113 C ? A ? 231 1 + ATOM 1798 C . ASN A 231 ? 15.48496 -22.50568 -50.52130 1.000 37.96860 C ? A ? 231 1 + ATOM 1799 O . ASN A 231 ? 14.25557 -22.41616 -50.46352 1.000 48.58166 O ? A ? 231 1 + ATOM 1800 CB . ASN A 231 ? 16.60915 -20.43590 -51.39308 1.000 37.96180 C ? A ? 231 1 + ATOM 1801 CG . ASN A 231 ? 17.06100 -19.02760 -51.03158 1.000 33.29900 C ? A ? 231 1 + ATOM 1802 OD1 . ASN A 231 ? 16.70776 -18.50206 -49.97755 1.000 32.68430 O ? A ? 231 1 + ATOM 1803 ND2 . ASN A 231 ? 17.84329 -18.41187 -51.90922 1.000 33.69450 N ? A ? 231 1 + ATOM 1804 N . LEU A 232 ? 16.09948 -23.63471 -50.88471 1.000 37.11516 N ? A ? 232 1 + ATOM 1805 CA . LEU A 232 ? 15.32709 -24.85316 -51.11153 1.000 39.42938 C ? A ? 232 1 + ATOM 1806 C . LEU A 232 ? 14.56023 -25.25729 -49.85971 1.000 37.73950 C ? A ? 232 1 + ATOM 1807 O . LEU A 232 ? 13.38769 -25.64200 -49.93591 1.000 44.04795 O ? A ? 232 1 + ATOM 1808 CB . LEU A 232 ? 16.25154 -25.98411 -51.55508 1.000 46.96267 C ? A ? 232 1 + ATOM 1809 CG . LEU A 232 ? 17.06241 -25.75245 -52.82933 1.000 58.71717 C ? A ? 232 1 + ATOM 1810 CD1 . LEU A 232 ? 18.09280 -26.85893 -53.01538 1.000 59.77734 C ? A ? 232 1 + ATOM 1811 CD2 . LEU A 232 ? 16.14529 -25.65445 -54.04242 1.000 63.20261 C ? A ? 232 1 + ATOM 1812 N . VAL A 233 ? 15.20825 -25.17271 -48.69620 1.000 35.80331 N ? A ? 233 1 + ATOM 1813 CA . VAL A 233 ? 14.53109 -25.47258 -47.44016 1.000 37.98709 C ? A ? 233 1 + ATOM 1814 C . VAL A 233 ? 13.55015 -24.36577 -47.07952 1.000 47.20405 C ? A ? 233 1 + ATOM 1815 O . VAL A 233 ? 12.52678 -24.62045 -46.43366 1.000 47.23496 O ? A ? 233 1 + ATOM 1816 CB . VAL A 233 ? 15.56773 -25.69457 -46.32243 1.000 48.78059 C ? A ? 233 1 + ATOM 1817 CG1 . VAL A 233 ? 14.89267 -26.17625 -45.04477 1.000 43.30456 C ? A ? 233 1 + ATOM 1818 CG2 . VAL A 233 ? 16.63158 -26.67896 -46.77558 1.000 44.28178 C ? A ? 233 1 + ATOM 1819 N . ALA A 234 ? 13.83556 -23.12798 -47.48916 1.000 40.02146 N ? A ? 234 1 + ATOM 1820 CA . ALA A 234 ? 12.95665 -22.01126 -47.15580 1.000 42.61772 C ? A ? 234 1 + ATOM 1821 C . ALA A 234 ? 11.58866 -22.16170 -47.81248 1.000 38.09909 C ? A ? 234 1 + ATOM 1822 O . ALA A 234 ? 10.55506 -21.97878 -47.15844 1.000 42.86803 O ? A ? 234 1 + ATOM 1823 CB . ALA A 234 ? 13.61112 -20.69014 -47.56440 1.000 40.07602 C ? A ? 234 1 + ATOM 1824 N . MET A 235 ? 11.56397 -22.49113 -49.10993 1.000 37.32084 N ? A ? 235 1 + ATOM 1825 CA . MET A 235 ? 10.29743 -22.59900 -49.83070 1.000 40.36287 C ? A ? 235 1 + ATOM 1826 C . MET A 235 ? 9.35416 -23.58772 -49.16068 1.000 40.18725 C ? A ? 235 1 + ATOM 1827 O . MET A 235 ? 8.13734 -23.37032 -49.13349 1.000 49.29545 O ? A ? 235 1 + ATOM 1828 CB . MET A 235 ? 10.53337 -23.02710 -51.28048 1.000 51.88341 C ? A ? 235 1 + ATOM 1829 CG . MET A 235 ? 11.59046 -22.24930 -52.03699 1.000 58.95702 C ? A ? 235 1 + ATOM 1830 SD . MET A 235 ? 11.25378 -20.48479 -52.17261 1.000 79.53769 S ? A ? 235 1 + ATOM 1831 CE . MET A 235 ? 12.81237 -19.83552 -51.57725 1.000 30.68627 C ? A ? 235 1 + ATOM 1832 N . LYS A 236 ? 9.89537 -24.68460 -48.62263 1.000 39.74759 N ? A ? 236 1 + ATOM 1833 CA . LYS A 236 ? 9.04364 -25.73930 -48.08216 1.000 39.79435 C ? A ? 236 1 + ATOM 1834 C . LYS A 236 ? 8.28539 -25.26489 -46.84915 1.000 40.96358 C ? A ? 236 1 + ATOM 1835 O . LYS A 236 ? 7.13201 -25.65448 -46.63465 1.000 40.92946 O ? A ? 236 1 + ATOM 1836 CB . LYS A 236 ? 9.88049 -26.97462 -47.75097 1.000 37.96364 C ? A ? 236 1 + ATOM 1837 CG . LYS A 236 ? 9.04517 -28.22473 -47.51041 1.000 58.74364 C ? A ? 236 1 + ATOM 1838 CD . LYS A 236 ? 9.51345 -29.00466 -46.28940 1.000 60.88572 C ? A ? 236 1 + ATOM 1839 CE . LYS A 236 ? 8.60545 -30.19976 -46.02170 1.000 57.81265 C ? A ? 236 1 + ATOM 1840 NZ . LYS A 236 ? 7.17266 -29.79663 -45.89878 1.000 54.11638 N ? A ? 236 1 + ATOM 1841 N . TYR A 237 ? 8.91605 -24.42413 -46.02665 1.000 44.17294 N ? A ? 237 1 + ATOM 1842 CA . TYR A 237 ? 8.31937 -23.92587 -44.79430 1.000 40.82969 C ? A ? 237 1 + ATOM 1843 C . TYR A 237 ? 7.72404 -22.53241 -44.95315 1.000 36.31567 C ? A ? 237 1 + ATOM 1844 O . TYR A 237 ? 7.55117 -21.82603 -43.95418 1.000 38.05338 O ? A ? 237 1 + ATOM 1845 CB . TYR A 237 ? 9.35110 -23.92973 -43.66522 1.000 38.85915 C ? A ? 237 1 + ATOM 1846 CG . TYR A 237 ? 9.93542 -25.29220 -43.39083 1.000 39.96898 C ? A ? 237 1 + ATOM 1847 CD1 . TYR A 237 ? 9.25717 -26.21506 -42.60886 1.000 35.38144 C ? A ? 237 1 + ATOM 1848 CD2 . TYR A 237 ? 11.16204 -25.65914 -43.92292 1.000 49.34395 C ? A ? 237 1 + ATOM 1849 CE1 . TYR A 237 ? 9.78567 -27.46244 -42.36404 1.000 39.08345 C ? A ? 237 1 + ATOM 1850 CE2 . TYR A 237 ? 11.70041 -26.90419 -43.68370 1.000 48.72668 C ? A ? 237 1 + ATOM 1851 CZ . TYR A 237 ? 11.00917 -27.80295 -42.90233 1.000 51.45244 C ? A ? 237 1 + ATOM 1852 OH . TYR A 237 ? 11.54207 -29.04872 -42.66006 1.000 66.40050 O ? A ? 237 1 + ATOM 1853 N . ASN A 238 ? 7.42018 -22.12508 -46.18772 1.000 30.42355 N ? A ? 238 1 + ATOM 1854 CA . ASN A 238 ? 6.73368 -20.86233 -46.46807 1.000 38.31689 C ? A ? 238 1 + ATOM 1855 C . ASN A 238 ? 7.56449 -19.65662 -46.02225 1.000 38.70136 C ? A ? 238 1 + ATOM 1856 O . ASN A 238 ? 7.04232 -18.68719 -45.46917 1.000 35.02673 O ? A ? 238 1 + ATOM 1857 CB . ASN A 238 ? 5.34196 -20.84277 -45.82743 1.000 32.77161 C ? A ? 238 1 + ATOM 1858 CG . ASN A 238 ? 4.47624 -19.71120 -46.34264 1.000 50.46914 C ? A ? 238 1 + ATOM 1859 OD1 . ASN A 238 ? 4.67696 -19.21548 -47.45278 1.000 53.30960 O ? A ? 238 1 + ATOM 1860 ND2 . ASN A 238 ? 3.51001 -19.29041 -45.53281 1.000 55.66587 N ? A ? 238 1 + ATOM 1861 N . TYR A 239 ? 8.87091 -19.71550 -46.26708 1.000 33.47745 N ? A ? 239 1 + ATOM 1862 CA . TYR A 239 ? 9.77412 -18.59921 -46.01855 1.000 31.78722 C ? A ? 239 1 + ATOM 1863 C . TYR A 239 ? 10.13189 -17.92197 -47.33627 1.000 33.54172 C ? A ? 239 1 + ATOM 1864 O . TYR A 239 ? 10.31843 -18.59095 -48.35764 1.000 31.30475 O ? A ? 239 1 + ATOM 1865 CB . TYR A 239 ? 11.04680 -19.07235 -45.31120 1.000 32.25243 C ? A ? 239 1 + ATOM 1866 CG . TYR A 239 ? 10.93880 -19.10856 -43.80469 1.000 30.54916 C ? A ? 239 1 + ATOM 1867 CD1 . TYR A 239 ? 9.97143 -19.88043 -43.17411 1.000 33.02544 C ? A ? 239 1 + ATOM 1868 CD2 . TYR A 239 ? 11.81039 -18.37393 -43.01286 1.000 26.69969 C ? A ? 239 1 + ATOM 1869 CE1 . TYR A 239 ? 9.87074 -19.91342 -41.79503 1.000 34.03732 C ? A ? 239 1 + ATOM 1870 CE2 . TYR A 239 ? 11.72121 -18.39995 -41.63366 1.000 28.21978 C ? A ? 239 1 + ATOM 1871 CZ . TYR A 239 ? 10.74994 -19.17155 -41.02992 1.000 36.63996 C ? A ? 239 1 + ATOM 1872 OH . TYR A 239 ? 10.65441 -19.20238 -39.65849 1.000 34.61385 O ? A ? 239 1 + ATOM 1873 N . GLU A 240 ? 10.21237 -16.59179 -47.31253 1.000 30.72072 N ? A ? 240 1 + ATOM 1874 CA . GLU A 240 ? 10.59769 -15.85931 -48.50737 1.000 26.98583 C ? A ? 240 1 + ATOM 1875 C . GLU A 240 ? 12.02425 -16.23782 -48.90226 1.000 28.99027 C ? A ? 240 1 + ATOM 1876 O . GLU A 240 ? 12.84142 -16.59311 -48.04692 1.000 28.13170 O ? A ? 240 1 + ATOM 1877 CB . GLU A 240 ? 10.49890 -14.34611 -48.28509 1.000 27.00706 C ? A ? 240 1 + ATOM 1878 CG . GLU A 240 ? 11.36295 -13.83102 -47.12765 1.000 41.51962 C ? A ? 240 1 + ATOM 1879 CD . GLU A 240 ? 12.02883 -12.48025 -47.39553 1.000 52.16147 C ? A ? 240 1 + ATOM 1880 OE1 . GLU A 240 ? 11.42654 -11.65081 -48.11248 1.000 47.62236 O ? A ? 240 1 + ATOM 1881 OE2 . GLU A 240 ? 13.15819 -12.25461 -46.88149 1.000 30.81210 O ? A ? 240 1 + ATOM 1882 N . PRO A 241 ? 12.34327 -16.19468 -50.19361 1.000 33.05858 N ? A ? 241 1 + ATOM 1883 CA . PRO A 241 ? 13.72636 -16.44298 -50.61612 1.000 35.29523 C ? A ? 241 1 + ATOM 1884 C . PRO A 241 ? 14.66692 -15.38760 -50.05019 1.000 27.99194 C ? A ? 241 1 + ATOM 1885 O . PRO A 241 ? 14.30593 -14.21711 -49.90953 1.000 30.62721 O ? A ? 241 1 + ATOM 1886 CB . PRO A 241 ? 13.65189 -16.36672 -52.14668 1.000 31.75555 C ? A ? 241 1 + ATOM 1887 CG . PRO A 241 ? 12.20135 -16.52859 -52.48264 1.000 38.76607 C ? A ? 241 1 + ATOM 1888 CD . PRO A 241 ? 11.44377 -15.95620 -51.33318 1.000 35.10926 C ? A ? 241 1 + ATOM 1889 N . LEU A 242 ? 15.88236 -15.81226 -49.71823 1.000 33.11933 N ? A ? 242 1 + ATOM 1890 CA . LEU A 242 ? 16.90824 -14.91312 -49.20643 1.000 32.97564 C ? A ? 242 1 + ATOM 1891 C . LEU A 242 ? 17.79404 -14.48050 -50.36689 1.000 33.21882 C ? A ? 242 1 + ATOM 1892 O . LEU A 242 ? 18.43754 -15.31778 -51.00864 1.000 32.74970 O ? A ? 242 1 + ATOM 1893 CB . LEU A 242 ? 17.73772 -15.58039 -48.10879 1.000 30.55129 C ? A ? 242 1 + ATOM 1894 CG . LEU A 242 ? 18.54769 -14.62171 -47.23069 1.000 28.58950 C ? A ? 242 1 + ATOM 1895 CD1 . LEU A 242 ? 17.63252 -13.86317 -46.28122 1.000 31.89155 C ? A ? 242 1 + ATOM 1896 CD2 . LEU A 242 ? 19.62615 -15.35347 -46.45905 1.000 29.48942 C ? A ? 242 1 + ATOM 1897 N . THR A 243 ? 17.81500 -13.18259 -50.64000 1.000 32.47982 N ? A ? 243 1 + ATOM 1898 CA . THR A 243 ? 18.58627 -12.65711 -51.75320 1.000 31.35644 C ? A ? 243 1 + ATOM 1899 C . THR A 243 ? 19.96228 -12.20508 -51.27763 1.000 30.48285 C ? A ? 243 1 + ATOM 1900 O . THR A 243 ? 20.21170 -12.04413 -50.08001 1.000 31.43180 O ? A ? 243 1 + ATOM 1901 CB . THR A 243 ? 17.84668 -11.49779 -52.42717 1.000 38.56229 C ? A ? 243 1 + ATOM 1902 OG1 . THR A 243 ? 17.79861 -10.37093 -51.54389 1.000 28.15730 O ? A ? 243 1 + ATOM 1903 CG2 . THR A 243 ? 16.42726 -11.91310 -52.77093 1.000 27.61270 C ? A ? 243 1 + ATOM 1904 N . GLN A 244 ? 20.86915 -12.02372 -52.24215 1.000 31.60039 N ? A ? 244 1 + ATOM 1905 CA . GLN A 244 ? 22.19321 -11.50460 -51.91875 1.000 34.55434 C ? A ? 244 1 + ATOM 1906 C . GLN A 244 ? 22.09865 -10.13257 -51.27131 1.000 30.75011 C ? A ? 244 1 + ATOM 1907 O . GLN A 244 ? 22.92206 -9.78842 -50.41549 1.000 32.98282 O ? A ? 244 1 + ATOM 1908 CB . GLN A 244 ? 23.05631 -11.44215 -53.17897 1.000 39.91559 C ? A ? 244 1 + ATOM 1909 CG . GLN A 244 ? 24.45864 -10.88985 -52.95103 1.000 34.10679 C ? A ? 244 1 + ATOM 1910 CD . GLN A 244 ? 25.28709 -11.76283 -52.02750 1.000 38.37074 C ? A ? 244 1 + ATOM 1911 OE1 . GLN A 244 ? 25.36361 -12.97945 -52.20654 1.000 35.22045 O ? A ? 244 1 + ATOM 1912 NE2 . GLN A 244 ? 25.91125 -11.14411 -51.02887 1.000 33.43777 N ? A ? 244 1 + ATOM 1913 N . ASP A 245 ? 21.09386 -9.34418 -51.65747 1.000 31.51318 N ? A ? 245 1 + ATOM 1914 CA . ASP A 245 ? 20.87767 -8.05021 -51.02410 1.000 32.70797 C ? A ? 245 1 + ATOM 1915 C . ASP A 245 ? 20.50287 -8.20438 -49.55758 1.000 34.59344 C ? A ? 245 1 + ATOM 1916 O . ASP A 245 ? 20.88466 -7.36938 -48.73102 1.000 32.08194 O ? A ? 245 1 + ATOM 1917 CB . ASP A 245 ? 19.79655 -7.28398 -51.77938 1.000 45.71833 C ? A ? 245 1 + ATOM 1918 CG . ASP A 245 ? 19.95683 -7.39256 -53.28664 1.000 69.17287 C ? A ? 245 1 + ATOM 1919 OD1 . ASP A 245 ? 19.72569 -8.49818 -53.83570 1.000 62.97900 O ? A ? 245 1 + ATOM 1920 OD2 . ASP A 245 ? 20.31272 -6.37455 -53.92102 1.000 70.02669 O ? A ? 245 1 + ATOM 1921 N . HIS A 246 ? 19.76677 -9.26608 -49.21522 1.000 33.02531 N ? A ? 246 1 + ATOM 1922 CA . HIS A 246 ? 19.46840 -9.54280 -47.81322 1.000 29.88828 C ? A ? 246 1 + ATOM 1923 C . HIS A 246 ? 20.73222 -9.89507 -47.04057 1.000 31.62808 C ? A ? 246 1 + ATOM 1924 O . HIS A 246 ? 20.90229 -9.47124 -45.89061 1.000 29.04263 O ? A ? 246 1 + ATOM 1925 CB . HIS A 246 ? 18.45071 -10.67801 -47.70133 1.000 30.17564 C ? A ? 246 1 + ATOM 1926 CG . HIS A 246 ? 17.07316 -10.30708 -48.15157 1.000 27.67192 C ? A ? 246 1 + ATOM 1927 ND1 . HIS A 246 ? 16.22163 -11.20567 -48.75760 1.000 30.50279 N ? A ? 246 1 + ATOM 1928 CD2 . HIS A 246 ? 16.39537 -9.13808 -48.07722 1.000 28.32719 C ? A ? 246 1 + ATOM 1929 CE1 . HIS A 246 ? 15.08085 -10.60459 -49.04366 1.000 29.84695 C ? A ? 246 1 + ATOM 1930 NE2 . HIS A 246 ? 15.16050 -9.34904 -48.64109 1.000 29.76785 N ? A ? 246 1 + ATOM 1931 N . VAL A 247 ? 21.62219 -10.67984 -47.65375 1.000 28.60673 N ? A ? 247 1 + ATOM 1932 CA . VAL A 247 ? 22.87082 -11.05556 -46.99741 1.000 27.55273 C ? A ? 247 1 + ATOM 1933 C . VAL A 247 ? 23.72454 -9.82273 -46.72989 1.000 30.16080 C ? A ? 247 1 + ATOM 1934 O . VAL A 247 ? 24.31515 -9.67976 -45.65155 1.000 31.66633 O ? A ? 247 1 + ATOM 1935 CB . VAL A 247 ? 23.62380 -12.09448 -47.84849 1.000 28.40009 C ? A ? 247 1 + ATOM 1936 CG1 . VAL A 247 ? 24.96349 -12.43132 -47.21338 1.000 28.27831 C ? A ? 247 1 + ATOM 1937 CG2 . VAL A 247 ? 22.77379 -13.34327 -48.02931 1.000 28.90189 C ? A ? 247 1 + ATOM 1938 N . ASP A 248 ? 23.81026 -8.91657 -47.70974 1.000 29.31851 N ? A ? 248 1 + ATOM 1939 CA . ASP A 248 ? 24.54879 -7.67221 -47.51242 1.000 34.22289 C ? A ? 248 1 + ATOM 1940 C . ASP A 248 ? 23.88794 -6.78701 -46.46050 1.000 36.43153 C ? A ? 248 1 + ATOM 1941 O . ASP A 248 ? 24.57715 -6.02492 -45.77140 1.000 32.20790 O ? A ? 248 1 + ATOM 1942 CB . ASP A 248 ? 24.67126 -6.91384 -48.83622 1.000 30.53676 C ? A ? 248 1 + ATOM 1943 CG . ASP A 248 ? 25.50737 -7.65442 -49.86587 1.000 42.39912 C ? A ? 248 1 + ATOM 1944 OD1 . ASP A 248 ? 26.23066 -8.60377 -49.48485 1.000 40.26388 O ? A ? 248 1 + ATOM 1945 OD2 . ASP A 248 ? 25.44024 -7.28079 -51.05872 1.000 39.73753 O ? A ? 248 1 + ATOM 1946 N . ILE A 249 ? 22.56067 -6.86882 -46.32813 1.000 32.18507 N ? A ? 249 1 + ATOM 1947 CA . ILE A 249 ? 21.86164 -6.12233 -45.28545 1.000 26.93867 C ? A ? 249 1 + ATOM 1948 C . ILE A 249 ? 22.24678 -6.64200 -43.90427 1.000 29.15124 C ? A ? 249 1 + ATOM 1949 O . ILE A 249 ? 22.47056 -5.86113 -42.97061 1.000 34.09034 O ? A ? 249 1 + ATOM 1950 CB . ILE A 249 ? 20.34011 -6.19079 -45.51707 1.000 27.44549 C ? A ? 249 1 + ATOM 1951 CG1 . ILE A 249 ? 19.93924 -5.32146 -46.70855 1.000 30.84015 C ? A ? 249 1 + ATOM 1952 CG2 . ILE A 249 ? 19.58125 -5.75124 -44.27649 1.000 27.25966 C ? A ? 249 1 + ATOM 1953 CD1 . ILE A 249 ? 18.53966 -5.59540 -47.21831 1.000 25.86862 C ? A ? 249 1 + ATOM 1954 N . LEU A 250 ? 22.34100 -7.96244 -43.75357 1.000 28.44611 N ? A ? 250 1 + ATOM 1955 CA . LEU A 250 ? 22.70419 -8.58133 -42.48401 1.000 30.95929 C ? A ? 250 1 + ATOM 1956 C . LEU A 250 ? 24.19326 -8.49295 -42.17713 1.000 32.89402 C ? A ? 250 1 + ATOM 1957 O . LEU A 250 ? 24.62746 -9.02540 -41.14898 1.000 37.37076 O ? A ? 250 1 + ATOM 1958 CB . LEU A 250 ? 22.27100 -10.04930 -42.47554 1.000 23.27715 C ? A ? 250 1 + ATOM 1959 CG . LEU A 250 ? 20.76626 -10.30905 -42.44823 1.000 23.76803 C ? A ? 250 1 + ATOM 1960 CD1 . LEU A 250 ? 20.48247 -11.73740 -42.85813 1.000 25.51110 C ? A ? 250 1 + ATOM 1961 CD2 . LEU A 250 ? 20.20599 -10.02688 -41.06500 1.000 21.83505 C ? A ? 250 1 + ATOM 1962 N . GLY A 251 ? 24.97490 -7.83938 -43.03305 1.000 33.65098 N ? A ? 251 1 + ATOM 1963 CA . GLY A 251 ? 26.41075 -7.76635 -42.88534 1.000 35.29819 C ? A ? 251 1 + ATOM 1964 C . GLY A 251 ? 26.90208 -7.23458 -41.55132 1.000 30.76685 C ? A ? 251 1 + ATOM 1965 O . GLY A 251 ? 27.69892 -7.88131 -40.86461 1.000 29.78302 O ? A ? 251 1 + ATOM 1966 N . PRO A 252 ? 26.46551 -6.02628 -41.17456 1.000 35.66217 N ? A ? 252 1 + ATOM 1967 CA . PRO A 252 ? 26.86091 -5.47981 -39.86294 1.000 32.52276 C ? A ? 252 1 + ATOM 1968 C . PRO A 252 ? 26.57172 -6.40070 -38.68474 1.000 31.26479 C ? A ? 252 1 + ATOM 1969 O . PRO A 252 ? 27.37838 -6.46537 -37.74842 1.000 36.61991 O ? A ? 252 1 + ATOM 1970 CB . PRO A 252 ? 26.04760 -4.18205 -39.77981 1.000 31.06634 C ? A ? 252 1 + ATOM 1971 CG . PRO A 252 ? 25.90595 -3.75319 -41.19048 1.000 35.54665 C ? A ? 252 1 + ATOM 1972 CD . PRO A 252 ? 25.79065 -5.01465 -42.00758 1.000 36.19401 C ? A ? 252 1 + ATOM 1973 N . LEU A 253 ? 25.44060 -7.10998 -38.69323 1.000 33.14521 N ? A ? 253 1 + ATOM 1974 CA . LEU A 253 ? 25.17564 -8.06393 -37.61997 1.000 34.45116 C ? A ? 253 1 + ATOM 1975 C . LEU A 253 ? 26.15743 -9.22724 -37.66354 1.000 30.18607 C ? A ? 253 1 + ATOM 1976 O . LEU A 253 ? 26.55121 -9.75373 -36.61667 1.000 35.18491 O ? A ? 253 1 + ATOM 1977 CB . LEU A 253 ? 23.73567 -8.56510 -37.70257 1.000 27.97034 C ? A ? 253 1 + ATOM 1978 CG . LEU A 253 ? 22.67703 -7.51086 -37.37598 1.000 29.29197 C ? A ? 253 1 + ATOM 1979 CD1 . LEU A 253 ? 21.28203 -8.08132 -37.54777 1.000 27.53637 C ? A ? 253 1 + ATOM 1980 CD2 . LEU A 253 ? 22.87807 -6.97567 -35.96089 1.000 31.89765 C ? A ? 253 1 + ATOM 1981 N . SER A 254 ? 26.56833 -9.63703 -38.86432 1.000 33.21974 N ? A ? 254 1 + ATOM 1982 C . SER A 254 ? 28.90799 -10.28076 -38.44761 1.000 35.46043 C ? A ? 254 1 + ATOM 1983 O . SER A 254 ? 29.62288 -11.08165 -37.83474 1.000 44.37491 O ? A ? 254 1 + ATOM 1984 CA A SER A 254 ? 27.54722 -10.71140 -38.98214 0.487 34.52262 C ? A ? 254 1 + ATOM 1985 CB A SER A 254 ? 27.65484 -11.15782 -40.43920 0.487 32.54262 C ? A ? 254 1 + ATOM 1986 OG A SER A 254 ? 28.67095 -12.12980 -40.60078 0.487 34.29395 O ? A ? 254 1 + ATOM 1987 CA B SER A 254 ? 27.54597 -10.71400 -38.97710 0.513 34.52183 C ? A ? 254 1 + ATOM 1988 CB B SER A 254 ? 27.65670 -11.17802 -40.42996 0.513 32.54423 C ? A ? 254 1 + ATOM 1989 OG B SER A 254 ? 28.30949 -10.20764 -41.23077 0.513 29.64711 O ? A ? 254 1 + ATOM 1990 N . ALA A 255 ? 29.28161 -9.01693 -38.66853 1.000 41.41897 N ? A ? 255 1 + ATOM 1991 CA . ALA A 255 ? 30.56656 -8.52328 -38.18149 1.000 35.96603 C ? A ? 255 1 + ATOM 1992 C . ALA A 255 ? 30.56589 -8.37049 -36.66635 1.000 42.33525 C ? A ? 255 1 + ATOM 1993 O . ALA A 255 ? 31.56648 -8.67410 -36.00567 1.000 48.14625 O ? A ? 255 1 + ATOM 1994 CB . ALA A 255 ? 30.90352 -7.18990 -38.84689 1.000 41.40018 C ? A ? 255 1 + ATOM 1995 N . GLN A 256 ? 29.45473 -7.89507 -36.09905 1.000 42.18842 N ? A ? 256 1 + ATOM 1996 CA . GLN A 256 ? 29.39200 -7.68953 -34.65547 1.000 43.33392 C ? A ? 256 1 + ATOM 1997 C . GLN A 256 ? 29.45702 -9.01305 -33.90310 1.000 41.37659 C ? A ? 256 1 + ATOM 1998 O . GLN A 256 ? 30.08713 -9.10231 -32.84278 1.000 38.21806 O ? A ? 256 1 + ATOM 1999 CB . GLN A 256 ? 28.12005 -6.92366 -34.28824 1.000 35.46796 C ? A ? 256 1 + ATOM 2000 CG . GLN A 256 ? 28.01177 -6.58244 -32.80887 1.000 40.65290 C ? A ? 256 1 + ATOM 2001 CD . GLN A 256 ? 26.76090 -5.78887 -32.48068 1.000 53.67384 C ? A ? 256 1 + ATOM 2002 OE1 . GLN A 256 ? 26.13402 -5.20310 -33.36429 1.000 54.43513 O ? A ? 256 1 + ATOM 2003 NE2 . GLN A 256 ? 26.38885 -5.76867 -31.20350 1.000 49.12468 N ? A ? 256 1 + ATOM 2004 N . THR A 257 ? 28.81469 -10.05248 -34.43615 1.000 42.23436 N ? A ? 257 1 + ATOM 2005 CA . THR A 257 ? 28.80208 -11.35722 -33.79020 1.000 39.24439 C ? A ? 257 1 + ATOM 2006 C . THR A 257 ? 29.91762 -12.27407 -34.27238 1.000 42.20951 C ? A ? 257 1 + ATOM 2007 O . THR A 257 ? 30.24483 -13.24267 -33.57648 1.000 40.21157 O ? A ? 257 1 + ATOM 2008 CB . THR A 257 ? 27.45645 -12.05315 -34.02086 1.000 36.36842 C ? A ? 257 1 + ATOM 2009 OG1 . THR A 257 ? 27.26889 -12.27496 -35.42241 1.000 35.43409 O ? A ? 257 1 + ATOM 2010 CG2 . THR A 257 ? 26.31407 -11.19689 -33.50012 1.000 34.46324 C ? A ? 257 1 + ATOM 2011 N . GLY A 258 ? 30.50720 -11.99620 -35.43604 1.000 36.70094 N ? A ? 258 1 + ATOM 2012 CA . GLY A 258 ? 31.49365 -12.88523 -36.01878 1.000 46.72459 C ? A ? 258 1 + ATOM 2013 C . GLY A 258 ? 30.92082 -14.12651 -36.66575 1.000 42.54792 C ? A ? 258 1 + ATOM 2014 O . GLY A 258 ? 31.67350 -15.06236 -36.95728 1.000 46.97516 O ? A ? 258 1 + ATOM 2015 N . ILE A 259 ? 29.61488 -14.16543 -36.90405 1.000 38.16110 N ? A ? 259 1 + ATOM 2016 CA . ILE A 259 ? 28.94784 -15.31527 -37.50145 1.000 44.86273 C ? A ? 259 1 + ATOM 2017 C . ILE A 259 ? 28.48679 -14.91138 -38.89396 1.000 39.27800 C ? A ? 259 1 + ATOM 2018 O . ILE A 259 ? 27.60994 -14.05050 -39.04226 1.000 29.07526 O ? A ? 259 1 + ATOM 2019 CB . ILE A 259 ? 27.77325 -15.79645 -36.64266 1.000 36.66835 C ? A ? 259 1 + ATOM 2020 CG1 . ILE A 259 ? 28.27111 -16.14293 -35.23811 1.000 32.09428 C ? A ? 259 1 + ATOM 2021 CG2 . ILE A 259 ? 27.09850 -16.98806 -37.29592 1.000 31.79781 C ? A ? 259 1 + ATOM 2022 CD1 . ILE A 259 ? 27.17653 -16.31373 -34.22487 1.000 33.91275 C ? A ? 259 1 + ATOM 2023 N . ALA A 260 ? 29.08489 -15.52771 -39.91251 1.000 38.11840 N ? A ? 260 1 + ATOM 2024 CA . ALA A 260 ? 28.71496 -15.24504 -41.29108 1.000 31.94113 C ? A ? 260 1 + ATOM 2025 C . ALA A 260 ? 27.24188 -15.55601 -41.52834 1.000 35.29660 C ? A ? 260 1 + ATOM 2026 O . ALA A 260 ? 26.65293 -16.43299 -40.88735 1.000 32.48381 O ? A ? 260 1 + ATOM 2027 CB . ALA A 260 ? 29.58345 -16.05344 -42.25491 1.000 36.02916 C ? A ? 260 1 + ATOM 2028 N . VAL A 261 ? 26.64767 -14.81575 -42.46685 1.000 33.95531 N ? A ? 261 1 + ATOM 2029 CA . VAL A 261 ? 25.22130 -14.95594 -42.74292 1.000 28.36441 C ? A ? 261 1 + ATOM 2030 C . VAL A 261 ? 24.89791 -16.37842 -43.18192 1.000 27.64437 C ? A ? 261 1 + ATOM 2031 O . VAL A 261 ? 23.93641 -16.98641 -42.69885 1.000 31.06187 O ? A ? 261 1 + ATOM 2032 CB . VAL A 261 ? 24.77953 -13.91575 -43.79026 1.000 31.74841 C ? A ? 261 1 + ATOM 2033 CG1 . VAL A 261 ? 23.34085 -14.15569 -44.21975 1.000 29.55920 C ? A ? 261 1 + ATOM 2034 CG2 . VAL A 261 ? 24.93618 -12.50212 -43.23379 1.000 32.51999 C ? A ? 261 1 + ATOM 2035 N . LEU A 262 ? 25.70372 -16.94193 -44.08594 1.000 35.72366 N ? A ? 262 1 + ATOM 2036 CA . LEU A 262 ? 25.45439 -18.31106 -44.52471 1.000 33.02508 C ? A ? 262 1 + ATOM 2037 C . LEU A 262 ? 25.61933 -19.31782 -43.39098 1.000 35.75122 C ? A ? 262 1 + ATOM 2038 O . LEU A 262 ? 25.02963 -20.40251 -43.44964 1.000 38.17178 O ? A ? 262 1 + ATOM 2039 CB . LEU A 262 ? 26.36911 -18.66501 -45.69905 1.000 33.23155 C ? A ? 262 1 + ATOM 2040 CG . LEU A 262 ? 26.05037 -17.89828 -46.98879 1.000 35.12408 C ? A ? 262 1 + ATOM 2041 CD1 . LEU A 262 ? 26.84048 -18.41914 -48.18295 1.000 35.69548 C ? A ? 262 1 + ATOM 2042 CD2 . LEU A 262 ? 24.56001 -17.93885 -47.28054 1.000 31.00808 C ? A ? 262 1 + ATOM 2043 N . ASP A 263 ? 26.39254 -18.98108 -42.35576 1.000 35.48412 N ? A ? 263 1 + ATOM 2044 CA . ASP A 263 ? 26.46459 -19.84670 -41.18331 1.000 40.50337 C ? A ? 263 1 + ATOM 2045 C . ASP A 263 ? 25.17813 -19.77538 -40.36981 1.000 39.31017 C ? A ? 263 1 + ATOM 2046 O . ASP A 263 ? 24.66841 -20.80572 -39.91265 1.000 37.34871 O ? A ? 263 1 + ATOM 2047 CB . ASP A 263 ? 27.67027 -19.46858 -40.32272 1.000 40.72341 C ? A ? 263 1 + ATOM 2048 CG . ASP A 263 ? 28.98796 -19.69702 -41.03529 1.000 47.51639 C ? A ? 263 1 + ATOM 2049 OD1 . ASP A 263 ? 28.96730 -19.89949 -42.26676 1.000 57.09309 O ? A ? 263 1 + ATOM 2050 OD2 . ASP A 263 ? 30.04249 -19.68423 -40.36477 1.000 55.39834 O ? A ? 263 1 + ATOM 2051 N . MET A 264 ? 24.63869 -18.56608 -40.18204 1.000 33.96834 N ? A ? 264 1 + ATOM 2052 CA . MET A 264 ? 23.37004 -18.41470 -39.47769 1.000 33.28634 C ? A ? 264 1 + ATOM 2053 C . MET A 264 ? 22.21648 -19.03993 -40.25723 1.000 34.15474 C ? A ? 264 1 + ATOM 2054 O . MET A 264 ? 21.28662 -19.58418 -39.64984 1.000 31.14412 O ? A ? 264 1 + ATOM 2055 CB . MET A 264 ? 23.10104 -16.93081 -39.20635 1.000 33.12312 C ? A ? 264 1 + ATOM 2056 CG . MET A 264 ? 21.91332 -16.64904 -38.29139 1.000 36.04337 C ? A ? 264 1 + ATOM 2057 SD . MET A 264 ? 22.18132 -17.16250 -36.58280 1.000 37.38617 S ? A ? 264 1 + ATOM 2058 CE . MET A 264 ? 23.47002 -16.02886 -36.06265 1.000 36.12129 C ? A ? 264 1 + ATOM 2059 N . CYS A 265 ? 22.25428 -18.97204 -41.59386 1.000 28.15320 N ? A ? 265 1 + ATOM 2060 CA . CYS A 265 ? 21.24574 -19.65882 -42.39847 1.000 29.02932 C ? A ? 265 1 + ATOM 2061 C . CYS A 265 ? 21.25340 -21.15719 -42.13041 1.000 29.15221 C ? A ? 265 1 + ATOM 2062 O . CYS A 265 ? 20.19411 -21.79477 -42.09844 1.000 31.58871 O ? A ? 265 1 + ATOM 2063 CB . CYS A 265 ? 21.47734 -19.39302 -43.88497 1.000 27.06777 C ? A ? 265 1 + ATOM 2064 SG . CYS A 265 ? 21.21501 -17.69141 -44.41019 1.000 39.77624 S ? A ? 265 1 + ATOM 2065 N . ALA A 266 ? 22.44332 -21.73768 -41.95028 1.000 30.58266 N ? A ? 266 1 + ATOM 2066 CA . ALA A 266 ? 22.53906 -23.15302 -41.61190 1.000 32.91630 C ? A ? 266 1 + ATOM 2067 C . ALA A 266 ? 21.87027 -23.44642 -40.27409 1.000 36.51383 C ? A ? 266 1 + ATOM 2068 O . ALA A 266 ? 21.22460 -24.48845 -40.11244 1.000 33.97310 O ? A ? 266 1 + ATOM 2069 CB . ALA A 266 ? 24.00542 -23.58451 -41.58953 1.000 35.36020 C ? A ? 266 1 + ATOM 2070 N . SER A 267 ? 22.02033 -22.53941 -39.30091 1.000 37.66754 N ? A ? 267 1 + ATOM 2071 CA . SER A 267 ? 21.34591 -22.69799 -38.01435 1.000 35.03887 C ? A ? 267 1 + ATOM 2072 C . SER A 267 ? 19.83486 -22.60613 -38.17192 1.000 30.70703 C ? A ? 267 1 + ATOM 2073 O . SER A 267 ? 19.08914 -23.39638 -37.58188 1.000 35.48845 O ? A ? 267 1 + ATOM 2074 CB . SER A 267 ? 21.83919 -21.64290 -37.02331 1.000 31.15439 C ? A ? 267 1 + ATOM 2075 OG . SER A 267 ? 23.20029 -21.84098 -36.69784 1.000 40.30081 O ? A ? 267 1 + ATOM 2076 N . LEU A 268 ? 19.36220 -21.63212 -38.95569 1.000 29.54892 N ? A ? 268 1 + ATOM 2077 CA . LEU A 268 ? 17.92800 -21.51728 -39.19808 1.000 36.76067 C ? A ? 268 1 + ATOM 2078 C . LEU A 268 ? 17.40515 -22.69680 -40.00781 1.000 34.74332 C ? A ? 268 1 + ATOM 2079 O . LEU A 268 ? 16.25631 -23.11455 -39.82340 1.000 36.76867 O ? A ? 268 1 + ATOM 2080 CB . LEU A 268 ? 17.61454 -20.19601 -39.90615 1.000 31.52719 C ? A ? 268 1 + ATOM 2081 CG . LEU A 268 ? 16.16461 -19.99070 -40.35814 1.000 28.19317 C ? A ? 268 1 + ATOM 2082 CD1 . LEU A 268 ? 15.21509 -20.03244 -39.17291 1.000 31.40015 C ? A ? 268 1 + ATOM 2083 CD2 . LEU A 268 ? 16.00460 -18.68701 -41.12555 1.000 32.99816 C ? A ? 268 1 + ATOM 2084 N . LYS A 269 ? 18.23377 -23.25227 -40.89640 1.000 30.65898 N ? A ? 269 1 + ATOM 2085 CA . LYS A 269 ? 17.81538 -24.41330 -41.67656 1.000 39.93131 C ? A ? 269 1 + ATOM 2086 C . LYS A 269 ? 17.48410 -25.59456 -40.77224 1.000 39.72315 C ? A ? 269 1 + ATOM 2087 O . LYS A 269 ? 16.54106 -26.34679 -41.04103 1.000 36.24600 O ? A ? 269 1 + ATOM 2088 CB . LYS A 269 ? 18.90775 -24.79461 -42.67802 1.000 43.23876 C ? A ? 269 1 + ATOM 2089 CG . LYS A 269 ? 18.47654 -25.82073 -43.72096 1.000 54.15926 C ? A ? 269 1 + ATOM 2090 CD . LYS A 269 ? 19.64315 -26.25857 -44.59689 1.000 48.45411 C ? A ? 269 1 + ATOM 2091 CE . LYS A 269 ? 20.22820 -27.58813 -44.12958 1.000 70.23063 C ? A ? 269 1 + ATOM 2092 NZ . LYS A 269 ? 19.41366 -28.76660 -44.56264 1.000 70.26697 N ? A ? 269 1 + ATOM 2093 N . GLU A 270 ? 18.24739 -25.77156 -39.69189 1.000 50.82962 N ? A ? 270 1 + ATOM 2094 CA . GLU A 270 ? 17.99518 -26.87279 -38.76965 1.000 46.22790 C ? A ? 270 1 + ATOM 2095 C . GLU A 270 ? 16.80639 -26.58938 -37.85668 1.000 47.34668 C ? A ? 270 1 + ATOM 2096 O . GLU A 270 ? 16.05830 -27.51409 -37.51360 1.000 43.99637 O ? A ? 270 1 + ATOM 2097 CB . GLU A 270 ? 19.25784 -27.15503 -37.95125 1.000 42.37894 C ? A ? 270 1 + ATOM 2098 CG . GLU A 270 ? 19.03625 -27.96145 -36.69085 1.000 52.90045 C ? A ? 270 1 + ATOM 2099 CD . GLU A 270 ? 20.31407 -28.59064 -36.17522 1.000 71.37482 C ? A ? 270 1 + ATOM 2100 OE1 . GLU A 270 ? 21.04657 -29.19523 -36.98694 1.000 87.61614 O ? A ? 270 1 + ATOM 2101 OE2 . GLU A 270 ? 20.59082 -28.47519 -34.96183 1.000 67.98058 O ? A ? 270 1 + ATOM 2102 N . LEU A 271 ? 16.60980 -25.32452 -37.46791 1.000 48.18023 N ? A ? 271 1 + ATOM 2103 CA . LEU A 271 ? 15.46935 -24.97108 -36.62676 1.000 43.24909 C ? A ? 271 1 + ATOM 2104 C . LEU A 271 ? 14.14752 -25.23192 -37.34039 1.000 40.37391 C ? A ? 271 1 + ATOM 2105 O . LEU A 271 ? 13.17195 -25.66436 -36.71635 1.000 42.79449 O ? A ? 271 1 + ATOM 2106 CB . LEU A 271 ? 15.56271 -23.50489 -36.20385 1.000 35.93022 C ? A ? 271 1 + ATOM 2107 CG . LEU A 271 ? 16.67266 -23.11025 -35.22866 1.000 40.38078 C ? A ? 271 1 + ATOM 2108 CD1 . LEU A 271 ? 16.69112 -21.59869 -35.02057 1.000 40.80734 C ? A ? 271 1 + ATOM 2109 CD2 . LEU A 271 ? 16.49769 -23.83474 -33.90313 1.000 45.04432 C ? A ? 271 1 + ATOM 2110 N . LEU A 272 ? 14.08915 -24.96565 -38.64688 1.000 36.43307 N ? A ? 272 1 + ATOM 2111 CA . LEU A 272 ? 12.84497 -25.18354 -39.37639 1.000 41.83386 C ? A ? 272 1 + ATOM 2112 C . LEU A 272 ? 12.52731 -26.66665 -39.51042 1.000 44.86951 C ? A ? 272 1 + ATOM 2113 O . LEU A 272 ? 11.35295 -27.05261 -39.47776 1.000 39.94184 O ? A ? 272 1 + ATOM 2114 CB . LEU A 272 ? 12.92223 -24.52612 -40.75335 1.000 37.54143 C ? A ? 272 1 + ATOM 2115 CG . LEU A 272 ? 13.05612 -23.00086 -40.77019 1.000 38.20414 C ? A ? 272 1 + ATOM 2116 CD1 . LEU A 272 ? 13.26889 -22.50602 -42.19085 1.000 34.57051 C ? A ? 272 1 + ATOM 2117 CD2 . LEU A 272 ? 11.83174 -22.34772 -40.14722 1.000 31.39696 C ? A ? 272 1 + ATOM 2118 N . GLN A 273 ? 13.55403 -27.50767 -39.63692 1.000 45.22339 N ? A ? 273 1 + ATOM 2119 CA . GLN A 273 ? 13.36543 -28.93668 -39.84595 1.000 41.24594 C ? A ? 273 1 + ATOM 2120 C . GLN A 273 ? 13.19083 -29.71262 -38.55048 1.000 49.26228 C ? A ? 273 1 + ATOM 2121 O . GLN A 273 ? 12.44817 -30.70227 -38.52660 1.000 53.91102 O ? A ? 273 1 + ATOM 2122 CB . GLN A 273 ? 14.55573 -29.50742 -40.61655 1.000 49.08557 C ? A ? 273 1 + ATOM 2123 CG . GLN A 273 ? 14.75474 -28.86254 -41.96439 1.000 47.39791 C ? A ? 273 1 + ATOM 2124 CD . GLN A 273 ? 16.09541 -29.19908 -42.57590 1.000 54.69543 C ? A ? 273 1 + ATOM 2125 OE1 . GLN A 273 ? 17.06164 -29.47294 -41.86601 1.000 54.91334 O ? A ? 273 1 + ATOM 2126 NE2 . GLN A 273 ? 16.16129 -29.18576 -43.90333 1.000 54.91930 N ? A ? 273 1 + ATOM 2127 N . ASN A 274 ? 13.87113 -29.30077 -37.48044 1.000 48.25453 N ? A ? 274 1 + ATOM 2128 CA . ASN A 274 ? 13.80349 -30.00009 -36.20774 1.000 44.58417 C ? A ? 274 1 + ATOM 2129 C . ASN A 274 ? 12.86879 -29.33855 -35.20278 1.000 48.19296 C ? A ? 274 1 + ATOM 2130 O . ASN A 274 ? 12.59924 -29.92888 -34.15697 1.000 50.03125 O ? A ? 274 1 + ATOM 2131 CB . ASN A 274 ? 15.20464 -30.11449 -35.58806 1.000 47.84361 C ? A ? 274 1 + ATOM 2132 CG . ASN A 274 ? 16.22813 -30.71418 -36.54269 1.000 54.55696 C ? A ? 274 1 + ATOM 2133 OD1 . ASN A 274 ? 15.89027 -31.16886 -37.63584 1.000 57.89803 O ? A ? 274 1 + ATOM 2134 ND2 . ASN A 274 ? 17.48838 -30.72915 -36.12135 1.000 52.97032 N ? A ? 274 1 + ATOM 2135 N . GLY A 275 ? 12.37375 -28.14183 -35.47634 1.000 45.03101 N ? A ? 275 1 + ATOM 2136 CA . GLY A 275 ? 11.64416 -27.39666 -34.47134 1.000 44.86826 C ? A ? 275 1 + ATOM 2137 C . GLY A 275 ? 12.59546 -26.90211 -33.39874 1.000 50.13257 C ? A ? 275 1 + ATOM 2138 O . GLY A 275 ? 13.81780 -27.05079 -33.47919 1.000 45.88047 O ? A ? 275 1 + ATOM 2139 N . MET A 276 ? 12.00883 -26.29758 -32.36975 1.000 51.48034 N ? A ? 276 1 + ATOM 2140 CA . MET A 276 ? 12.77680 -25.78381 -31.24763 1.000 40.11388 C ? A ? 276 1 + ATOM 2141 C . MET A 276 ? 12.78851 -26.72500 -30.04900 1.000 56.50215 C ? A ? 276 1 + ATOM 2142 O . MET A 276 ? 13.43131 -26.40827 -29.04459 1.000 58.57889 O ? A ? 276 1 + ATOM 2143 CB . MET A 276 ? 12.24463 -24.40865 -30.83539 1.000 42.38357 C ? A ? 276 1 + ATOM 2144 CG . MET A 276 ? 12.50186 -23.32770 -31.87651 1.000 45.43391 C ? A ? 276 1 + ATOM 2145 SD . MET A 276 ? 11.65392 -21.77070 -31.54001 1.000 54.57543 S ? A ? 276 1 + ATOM 2146 CE . MET A 276 ? 12.32668 -21.36021 -29.93389 1.000 44.38493 C ? A ? 276 1 + ATOM 2147 N . ASN A 277 ? 12.10087 -27.86845 -30.12680 1.000 52.93921 N ? A ? 277 1 + ATOM 2148 CA . ASN A 277 ? 12.13531 -28.88596 -29.06851 1.000 57.30492 C ? A ? 277 1 + ATOM 2149 C . ASN A 277 ? 11.70988 -28.32052 -27.71237 1.000 62.31532 C ? A ? 277 1 + ATOM 2150 O . ASN A 277 ? 12.22399 -28.72024 -26.66433 1.000 63.47934 O ? A ? 277 1 + ATOM 2151 CB . ASN A 277 ? 13.52151 -29.53246 -28.96606 1.000 68.05183 C ? A ? 277 1 + ATOM 2152 CG . ASN A 277 ? 13.65765 -30.77285 -29.82986 1.000 74.35848 C ? A ? 277 1 + ATOM 2153 OD1 . ASN A 277 ? 13.78117 -30.68147 -31.05140 1.000 69.24821 O ? A ? 277 1 + ATOM 2154 ND2 . ASN A 277 ? 13.64869 -31.94171 -29.19497 1.000 59.06710 N ? A ? 277 1 + ATOM 2155 N . GLY A 278 ? 10.76464 -27.38281 -27.72778 1.000 58.64687 N ? A ? 278 1 + ATOM 2156 CA . GLY A 278 ? 10.28933 -26.79615 -26.49109 1.000 58.43666 C ? A ? 278 1 + ATOM 2157 C . GLY A 278 ? 11.22897 -25.80764 -25.83996 1.000 62.13707 C ? A ? 278 1 + ATOM 2158 O . GLY A 278 ? 10.97775 -25.39445 -24.70254 1.000 53.81808 O ? A ? 278 1 + ATOM 2159 N . ARG A 279 ? 12.30843 -25.42318 -26.51543 1.000 56.97139 N ? A ? 279 1 + ATOM 2160 CA . ARG A 279 ? 13.20895 -24.40102 -26.01033 1.000 50.96996 C ? A ? 279 1 + ATOM 2161 C . ARG A 279 ? 12.69971 -23.01893 -26.40509 1.000 53.22865 C ? A ? 279 1 + ATOM 2162 O . ARG A 279 ? 11.76501 -22.87169 -27.19489 1.000 48.26249 O ? A ? 279 1 + ATOM 2163 CB . ARG A 279 ? 14.62724 -24.61448 -26.53943 1.000 53.25471 C ? A ? 279 1 + ATOM 2164 CG . ARG A 279 ? 15.17156 -26.00902 -26.30858 1.000 47.53384 C ? A ? 279 1 + ATOM 2165 CD . ARG A 279 ? 16.66079 -26.07184 -26.58516 1.000 50.88033 C ? A ? 279 1 + ATOM 2166 NE . ARG A 279 ? 17.40542 -25.14271 -25.74352 1.000 48.78472 N ? A ? 279 1 + ATOM 2167 CZ . ARG A 279 ? 18.70005 -25.24744 -25.47582 1.000 56.28303 C ? A ? 279 1 + ATOM 2168 NH1 . ARG A 279 ? 19.42758 -26.24236 -25.96075 1.000 49.27068 N ? A ? 279 1 + ATOM 2169 NH2 . ARG A 279 ? 19.27773 -24.33488 -24.69716 1.000 51.71197 N ? A ? 279 1 + ATOM 2170 N . THR A 280 ? 13.32779 -21.99433 -25.84066 1.000 54.39424 N ? A ? 280 1 + ATOM 2171 CA . THR A 280 ? 12.97145 -20.61596 -26.12865 1.000 47.68325 C ? A ? 280 1 + ATOM 2172 C . THR A 280 ? 14.18178 -19.86203 -26.65583 1.000 44.22786 C ? A ? 280 1 + ATOM 2173 O . THR A 280 ? 15.32729 -20.15664 -26.30282 1.000 49.78075 O ? A ? 280 1 + ATOM 2174 CB . THR A 280 ? 12.42075 -19.89788 -24.88997 1.000 38.61546 C ? A ? 280 1 + ATOM 2175 OG1 . THR A 280 ? 13.33834 -20.04529 -23.79988 1.000 61.52210 O ? A ? 280 1 + ATOM 2176 CG2 . THR A 280 ? 11.07135 -20.47192 -24.49981 1.000 43.20723 C ? A ? 280 1 + ATOM 2177 N . ILE A 281 ? 13.90754 -18.89001 -27.51618 1.000 42.77615 N ? A ? 281 1 + ATOM 2178 CA . ILE A 281 ? 14.90802 -17.96822 -28.03119 1.000 36.14274 C ? A ? 281 1 + ATOM 2179 C . ILE A 281 ? 14.42669 -16.56311 -27.69762 1.000 34.46032 C ? A ? 281 1 + ATOM 2180 O . ILE A 281 ? 13.35415 -16.14743 -28.15433 1.000 34.36745 O ? A ? 281 1 + ATOM 2181 CB . ILE A 281 ? 15.11859 -18.15059 -29.54165 1.000 29.84201 C ? A ? 281 1 + ATOM 2182 CG1 . ILE A 281 ? 15.55513 -19.58656 -29.84337 1.000 35.84397 C ? A ? 281 1 + ATOM 2183 CG2 . ILE A 281 ? 16.13686 -17.16140 -30.06660 1.000 33.18246 C ? A ? 281 1 + ATOM 2184 CD1 . ILE A 281 ? 15.79811 -19.86491 -31.31072 1.000 28.91435 C ? A ? 281 1 + ATOM 2185 N . LEU A 282 ? 15.19852 -15.84861 -26.87619 1.000 33.18704 N ? A ? 282 1 + ATOM 2186 CA . LEU A 282 ? 14.82410 -14.51158 -26.40833 1.000 30.55184 C ? A ? 282 1 + ATOM 2187 C . LEU A 282 ? 13.43466 -14.51118 -25.77498 1.000 32.06847 C ? A ? 282 1 + ATOM 2188 O . LEU A 282 ? 12.61927 -13.61899 -26.01520 1.000 31.78468 O ? A ? 282 1 + ATOM 2189 CB . LEU A 282 ? 14.89880 -13.48775 -27.54435 1.000 28.50615 C ? A ? 282 1 + ATOM 2190 CG . LEU A 282 ? 16.28513 -13.13502 -28.08298 1.000 27.41370 C ? A ? 282 1 + ATOM 2191 CD1 . LEU A 282 ? 16.16889 -12.19001 -29.27012 1.000 26.85356 C ? A ? 282 1 + ATOM 2192 CD2 . LEU A 282 ? 17.13881 -12.51763 -26.98897 1.000 30.67131 C ? A ? 282 1 + ATOM 2193 N . GLY A 283 ? 13.15654 -15.52871 -24.96397 1.000 34.06819 N ? A ? 283 1 + ATOM 2194 CA . GLY A 283 ? 11.85887 -15.62165 -24.32487 1.000 36.01227 C ? A ? 283 1 + ATOM 2195 C . GLY A 283 ? 10.70297 -15.90664 -25.25616 1.000 36.72901 C ? A ? 283 1 + ATOM 2196 O . GLY A 283 ? 9.54917 -15.66507 -24.88816 1.000 39.44642 O ? A ? 283 1 + ATOM 2197 N . SER A 284 ? 10.97526 -16.41549 -26.45522 1.000 36.25879 N ? A ? 284 1 + ATOM 2198 CA . SER A 284 ? 9.94191 -16.74725 -27.42455 1.000 33.28441 C ? A ? 284 1 + ATOM 2199 C . SER A 284 ? 10.04651 -18.21765 -27.79826 1.000 35.27197 C ? A ? 284 1 + ATOM 2200 O . SER A 284 ? 11.14682 -18.73942 -28.00075 1.000 33.26604 O ? A ? 284 1 + ATOM 2201 CB . SER A 284 ? 10.05605 -15.88053 -28.68291 1.000 32.11323 C ? A ? 284 1 + ATOM 2202 OG . SER A 284 ? 9.12042 -16.28898 -29.66567 1.000 38.66218 O ? A ? 284 1 + ATOM 2203 N . ALA A 285 ? 8.89709 -18.88130 -27.88525 1.000 40.36248 N ? A ? 285 1 + ATOM 2204 CA . ALA A 285 ? 8.83238 -20.27397 -28.30356 1.000 37.10580 C ? A ? 285 1 + ATOM 2205 C . ALA A 285 ? 8.59652 -20.42540 -29.79856 1.000 34.83485 C ? A ? 285 1 + ATOM 2206 O . ALA A 285 ? 8.48914 -21.55616 -30.28324 1.000 37.01802 O ? A ? 285 1 + ATOM 2207 CB . ALA A 285 ? 7.73680 -21.00833 -27.52559 1.000 39.64583 C ? A ? 285 1 + ATOM 2208 N . LEU A 286 ? 8.51003 -19.31690 -30.52980 1.000 33.79706 N ? A ? 286 1 + ATOM 2209 CA . LEU A 286 ? 8.37292 -19.30811 -31.97686 1.000 31.23419 C ? A ? 286 1 + ATOM 2210 C . LEU A 286 ? 9.48121 -18.45549 -32.57476 1.000 37.40587 C ? A ? 286 1 + ATOM 2211 O . LEU A 286 ? 10.16992 -17.71001 -31.87450 1.000 37.19040 O ? A ? 286 1 + ATOM 2212 CB . LEU A 286 ? 7.01257 -18.75293 -32.41341 1.000 34.83149 C ? A ? 286 1 + ATOM 2213 CG . LEU A 286 ? 5.76648 -19.33076 -31.75825 1.000 37.34757 C ? A ? 286 1 + ATOM 2214 CD1 . LEU A 286 ? 4.57964 -18.42342 -32.02908 1.000 35.85955 C ? A ? 286 1 + ATOM 2215 CD2 . LEU A 286 ? 5.51011 -20.73403 -32.27892 1.000 47.26304 C ? A ? 286 1 + ATOM 2216 N . LEU A 287 ? 9.63306 -18.55312 -33.89079 1.000 35.21649 N ? A ? 287 1 + ATOM 2217 CA . LEU A 287 ? 10.56923 -17.70105 -34.60899 1.000 32.41357 C ? A ? 287 1 + ATOM 2218 C . LEU A 287 ? 9.91379 -16.35066 -34.88425 1.000 29.76971 C ? A ? 287 1 + ATOM 2219 O . LEU A 287 ? 8.83194 -16.28593 -35.47777 1.000 28.57510 O ? A ? 287 1 + ATOM 2220 CB . LEU A 287 ? 11.01592 -18.38060 -35.90083 1.000 31.72255 C ? A ? 287 1 + ATOM 2221 CG . LEU A 287 ? 11.79925 -19.67904 -35.69110 1.000 32.33622 C ? A ? 287 1 + ATOM 2222 CD1 . LEU A 287 ? 12.16013 -20.31762 -37.01665 1.000 33.82086 C ? A ? 287 1 + ATOM 2223 CD2 . LEU A 287 ? 13.05041 -19.42765 -34.86871 1.000 29.93225 C ? A ? 287 1 + ATOM 2224 N A GLU A 288 ? 10.56803 -15.27680 -34.44832 0.402 27.49207 N ? A ? 288 1 + ATOM 2225 CA A GLU A 288 ? 10.04269 -13.92630 -34.59224 0.402 27.11247 C ? A ? 288 1 + ATOM 2226 C A GLU A 288 ? 10.51163 -13.32316 -35.91064 0.402 23.47945 C ? A ? 288 1 + ATOM 2227 O A GLU A 288 ? 11.70898 -13.33504 -36.21486 0.402 22.05353 O ? A ? 288 1 + ATOM 2228 CB A GLU A 288 ? 10.49254 -13.05114 -33.42148 0.402 24.92697 C ? A ? 288 1 + ATOM 2229 CG A GLU A 288 ? 9.95146 -11.63154 -33.45945 0.402 30.42620 C ? A ? 288 1 + ATOM 2230 CD A GLU A 288 ? 8.49388 -11.55124 -33.05755 0.402 31.36061 C ? A ? 288 1 + ATOM 2231 OE1 A GLU A 288 ? 8.12449 -12.16600 -32.03485 0.402 36.15409 O ? A ? 288 1 + ATOM 2232 OE2 A GLU A 288 ? 7.71743 -10.87832 -33.76600 0.402 28.91638 O ? A ? 288 1 + ATOM 2233 N B GLU A 288 ? 10.57088 -15.27547 -34.45599 0.598 27.50326 N ? A ? 288 1 + ATOM 2234 CA B GLU A 288 ? 10.03876 -13.92598 -34.58918 0.598 26.76574 C ? A ? 288 1 + ATOM 2235 C B GLU A 288 ? 10.51268 -13.30038 -35.89610 0.598 23.68079 C ? A ? 288 1 + ATOM 2236 O B GLU A 288 ? 11.71524 -13.26936 -36.17597 0.598 23.08897 O ? A ? 288 1 + ATOM 2237 CB B GLU A 288 ? 10.47469 -13.06403 -33.40383 0.598 25.87364 C ? A ? 288 1 + ATOM 2238 CG B GLU A 288 ? 9.96460 -13.54752 -32.05641 0.598 29.51957 C ? A ? 288 1 + ATOM 2239 CD B GLU A 288 ? 8.50617 -13.20713 -31.83024 0.598 32.17606 C ? A ? 288 1 + ATOM 2240 OE1 B GLU A 288 ? 8.02080 -12.23576 -32.44863 0.598 36.59964 O ? A ? 288 1 + ATOM 2241 OE2 B GLU A 288 ? 7.84526 -13.90936 -31.03702 0.598 29.37921 O ? A ? 288 1 + ATOM 2242 N . ASP A 289 ? 9.56665 -12.78872 -36.68782 1.000 22.70650 N ? A ? 289 1 + ATOM 2243 CA . ASP A 289 ? 9.87846 -12.17495 -37.97656 1.000 27.51428 C ? A ? 289 1 + ATOM 2244 C . ASP A 289 ? 9.47866 -10.70241 -38.04258 1.000 24.86656 C ? A ? 289 1 + ATOM 2245 O . ASP A 289 ? 9.38463 -10.14096 -39.13943 1.000 29.43391 O ? A ? 289 1 + ATOM 2246 CB . ASP A 289 ? 9.21631 -12.94790 -39.12166 1.000 22.03445 C ? A ? 289 1 + ATOM 2247 CG . ASP A 289 ? 7.71592 -12.72124 -39.19592 1.000 29.30048 C ? A ? 289 1 + ATOM 2248 OD1 . ASP A 289 ? 7.08329 -12.51330 -38.13963 1.000 33.55844 O ? A ? 289 1 + ATOM 2249 OD2 . ASP A 289 ? 7.16356 -12.75139 -40.31743 1.000 42.04988 O ? A ? 289 1 + ATOM 2250 N . GLU A 290 ? 9.25059 -10.05462 -36.90021 1.000 24.23487 N ? A ? 290 1 + ATOM 2251 CA . GLU A 290 ? 8.84268 -8.65423 -36.88386 1.000 30.60408 C ? A ? 290 1 + ATOM 2252 C . GLU A 290 ? 9.96755 -7.72397 -36.43007 1.000 28.59931 C ? A ? 290 1 + ATOM 2253 O . GLU A 290 ? 9.69639 -6.62907 -35.92526 1.000 26.98329 O ? A ? 290 1 + ATOM 2254 CB . GLU A 290 ? 7.60225 -8.47241 -36.00570 1.000 26.98559 C ? A ? 290 1 + ATOM 2255 CG . GLU A 290 ? 6.46108 -9.43245 -36.34300 1.000 37.72028 C ? A ? 290 1 + ATOM 2256 CD . GLU A 290 ? 5.28251 -8.75976 -37.03639 1.000 49.37331 C ? A ? 290 1 + ATOM 2257 OE1 . GLU A 290 ? 4.81582 -7.70543 -36.54969 1.000 37.21133 O ? A ? 290 1 + ATOM 2258 OE2 . GLU A 290 ? 4.81696 -9.29344 -38.06773 1.000 44.69466 O ? A ? 290 1 + ATOM 2259 N . PHE A 291 ? 11.22462 -8.13638 -36.60327 1.000 22.63825 N ? A ? 291 1 + ATOM 2260 CA . PHE A 291 ? 12.38698 -7.29196 -36.34466 1.000 24.66257 C ? A ? 291 1 + ATOM 2261 C . PHE A 291 ? 13.23110 -7.20678 -37.60833 1.000 25.66844 C ? A ? 291 1 + ATOM 2262 O . PHE A 291 ? 13.75305 -8.22367 -38.07509 1.000 20.70832 O ? A ? 291 1 + ATOM 2263 CB . PHE A 291 ? 13.23405 -7.83867 -35.19276 1.000 26.32785 C ? A ? 291 1 + ATOM 2264 CG . PHE A 291 ? 12.58707 -7.71793 -33.84477 1.000 29.48527 C ? A ? 291 1 + ATOM 2265 CD1 . PHE A 291 ? 12.58965 -6.51052 -33.16422 1.000 34.33489 C ? A ? 291 1 + ATOM 2266 CD2 . PHE A 291 ? 11.99953 -8.81623 -33.24577 1.000 29.47427 C ? A ? 291 1 + ATOM 2267 CE1 . PHE A 291 ? 12.00330 -6.40149 -31.91847 1.000 34.08673 C ? A ? 291 1 + ATOM 2268 CE2 . PHE A 291 ? 11.41157 -8.71087 -32.00193 1.000 35.16821 C ? A ? 291 1 + ATOM 2269 CZ . PHE A 291 ? 11.41503 -7.50292 -31.33825 1.000 28.21939 C ? A ? 291 1 + ATOM 2270 N . THR A 292 ? 13.37704 -6.00015 -38.15173 1.000 24.62897 N ? A ? 292 1 + ATOM 2271 CA . THR A 292 ? 14.29002 -5.80063 -39.26415 1.000 21.93598 C ? A ? 292 1 + ATOM 2272 C . THR A 292 ? 15.73395 -5.82816 -38.77342 1.000 25.22451 C ? A ? 292 1 + ATOM 2273 O . THR A 292 ? 15.99667 -5.68282 -37.57569 1.000 22.46383 O ? A ? 292 1 + ATOM 2274 CB . THR A 292 ? 14.01214 -4.47002 -39.95615 1.000 23.19729 C ? A ? 292 1 + ATOM 2275 OG1 . THR A 292 ? 14.33499 -3.39433 -39.06710 1.000 26.35317 O ? A ? 292 1 + ATOM 2276 CG2 . THR A 292 ? 12.55254 -4.37096 -40.36126 1.000 26.14576 C ? A ? 292 1 + ATOM 2277 N . PRO A 293 ? 16.69467 -6.03296 -39.67987 1.000 21.47957 N ? A ? 293 1 + ATOM 2278 CA . PRO A 293 ? 18.10354 -5.88291 -39.28131 1.000 26.26263 C ? A ? 293 1 + ATOM 2279 C . PRO A 293 ? 18.41338 -4.52890 -38.66323 1.000 23.12850 C ? A ? 293 1 + ATOM 2280 O . PRO A 293 ? 19.20376 -4.45719 -37.71633 1.000 23.56111 O ? A ? 293 1 + ATOM 2281 CB . PRO A 293 ? 18.85364 -6.10409 -40.59998 1.000 21.91231 C ? A ? 293 1 + ATOM 2282 CG . PRO A 293 ? 17.97090 -7.04281 -41.35591 1.000 24.74451 C ? A ? 293 1 + ATOM 2283 CD . PRO A 293 ? 16.56640 -6.59205 -41.03834 1.000 23.48099 C ? A ? 293 1 + ATOM 2284 N . PHE A 294 ? 17.79718 -3.45185 -39.15586 1.000 24.09944 N ? A ? 294 1 + ATOM 2285 CA . PHE A 294 ? 18.01602 -2.14258 -38.54637 1.000 28.40923 C ? A ? 294 1 + ATOM 2286 C . PHE A 294 ? 17.43294 -2.07531 -37.13875 1.000 29.40143 C ? A ? 294 1 + ATOM 2287 O . PHE A 294 ? 18.01650 -1.43674 -36.25381 1.000 30.64548 O ? A ? 294 1 + ATOM 2288 CB . PHE A 294 ? 17.42492 -1.04319 -39.42659 1.000 31.50499 C ? A ? 294 1 + ATOM 2289 CG . PHE A 294 ? 17.34102 0.29984 -38.74796 1.000 49.46077 C ? A ? 294 1 + ATOM 2290 CD1 . PHE A 294 ? 18.48779 1.03409 -38.47783 1.000 43.26253 C ? A ? 294 1 + ATOM 2291 CD2 . PHE A 294 ? 16.11158 0.83055 -38.38526 1.000 50.02687 C ? A ? 294 1 + ATOM 2292 CE1 . PHE A 294 ? 18.40867 2.26905 -37.85440 1.000 48.54757 C ? A ? 294 1 + ATOM 2293 CE2 . PHE A 294 ? 16.02701 2.06536 -37.76333 1.000 55.98460 C ? A ? 294 1 + ATOM 2294 CZ . PHE A 294 ? 17.17647 2.78412 -37.49820 1.000 48.61554 C ? A ? 294 1 + ATOM 2295 N . ASP A 295 ? 16.28276 -2.72304 -36.91494 1.000 27.29042 N ? A ? 295 1 + ATOM 2296 CA . ASP A 295 ? 15.69001 -2.76169 -35.57900 1.000 28.26088 C ? A ? 295 1 + ATOM 2297 C . ASP A 295 ? 16.63543 -3.39555 -34.57058 1.000 29.54540 C ? A ? 295 1 + ATOM 2298 O . ASP A 295 ? 16.72167 -2.94728 -33.42180 1.000 32.43440 O ? A ? 295 1 + ATOM 2299 CB . ASP A 295 ? 14.37368 -3.53788 -35.59791 1.000 26.78136 C ? A ? 295 1 + ATOM 2300 CG . ASP A 295 ? 13.26705 -2.80023 -36.31034 1.000 30.11114 C ? A ? 295 1 + ATOM 2301 OD1 . ASP A 295 ? 13.36451 -1.56203 -36.44521 1.000 33.91423 O ? A ? 295 1 + ATOM 2302 OD2 . ASP A 295 ? 12.29440 -3.46430 -36.72796 1.000 29.07527 O ? A ? 295 1 + ATOM 2303 N . VAL A 296 ? 17.33704 -4.45453 -34.97696 1.000 25.45613 N ? A ? 296 1 + ATOM 2304 CA . VAL A 296 ? 18.27611 -5.11366 -34.07836 1.000 24.15040 C ? A ? 296 1 + ATOM 2305 C . VAL A 296 ? 19.46093 -4.20404 -33.77927 1.000 28.67414 C ? A ? 296 1 + ATOM 2306 O . VAL A 296 ? 19.88503 -4.08105 -32.62584 1.000 27.46498 O ? A ? 296 1 + ATOM 2307 CB . VAL A 296 ? 18.72380 -6.45926 -34.67476 1.000 23.14742 C ? A ? 296 1 + ATOM 2308 CG1 . VAL A 296 ? 19.73689 -7.12639 -33.76744 1.000 23.81679 C ? A ? 296 1 + ATOM 2309 CG2 . VAL A 296 ? 17.52139 -7.36708 -34.89323 1.000 22.04688 C ? A ? 296 1 + ATOM 2310 N . VAL A 297 ? 20.00726 -3.54303 -34.80250 1.000 26.86914 N ? A ? 297 1 + ATOM 2311 CA . VAL A 297 ? 21.13257 -2.64420 -34.56695 1.000 31.78312 C ? A ? 297 1 + ATOM 2312 C . VAL A 297 ? 20.69521 -1.45641 -33.71753 1.000 36.06357 C ? A ? 297 1 + ATOM 2313 O . VAL A 297 ? 21.43960 -0.99863 -32.84310 1.000 36.97233 O ? A ? 297 1 + ATOM 2314 CB . VAL A 297 ? 21.75860 -2.19394 -35.90062 1.000 31.38078 C ? A ? 297 1 + ATOM 2315 CG1 . VAL A 297 ? 22.88846 -1.20924 -35.64284 1.000 29.74702 C ? A ? 297 1 + ATOM 2316 CG2 . VAL A 297 ? 22.27752 -3.39264 -36.67796 1.000 27.13780 C ? A ? 297 1 + ATOM 2317 N . ARG A 298 ? 19.47817 -0.95022 -33.94885 1.000 38.23830 N ? A ? 298 1 + ATOM 2318 CA . ARG A 298 ? 18.96905 0.17786 -33.17115 1.000 37.10349 C ? A ? 298 1 + ATOM 2319 C . ARG A 298 ? 18.87030 -0.17260 -31.69126 1.000 39.89500 C ? A ? 298 1 + ATOM 2320 O . ARG A 298 ? 19.24643 0.62828 -30.82671 1.000 40.97852 O ? A ? 298 1 + ATOM 2321 CB . ARG A 298 ? 17.60089 0.60522 -33.71368 1.000 37.42366 C ? A ? 298 1 + ATOM 2322 CG . ARG A 298 ? 17.21670 2.05814 -33.45434 1.000 49.79898 C ? A ? 298 1 + ATOM 2323 CD . ARG A 298 ? 15.96948 2.19298 -32.56644 1.000 56.39457 C ? A ? 298 1 + ATOM 2324 NE . ARG A 298 ? 14.77254 1.57612 -33.13464 1.000 52.83413 N ? A ? 298 1 + ATOM 2325 CZ . ARG A 298 ? 13.54427 1.72930 -32.65144 1.000 57.40634 C ? A ? 298 1 + ATOM 2326 NH1 . ARG A 298 ? 13.30318 2.50840 -31.60544 1.000 39.59177 N ? A ? 298 1 + ATOM 2327 NH2 . ARG A 298 ? 12.53171 1.08689 -33.23373 1.000 43.69073 N ? A ? 298 1 + ATOM 2328 N . GLN A 299 ? 18.37474 -1.37164 -31.38151 1.000 35.21766 N ? A ? 299 1 + ATOM 2329 CA . GLN A 299 ? 18.18400 -1.77501 -29.99619 1.000 36.53122 C ? A ? 299 1 + ATOM 2330 C . GLN A 299 ? 19.45772 -2.30791 -29.35750 1.000 41.61953 C ? A ? 299 1 + ATOM 2331 O . GLN A 299 ? 19.57704 -2.27815 -28.12818 1.000 43.58658 O ? A ? 299 1 + ATOM 2332 CB . GLN A 299 ? 17.07969 -2.82988 -29.90461 1.000 31.23290 C ? A ? 299 1 + ATOM 2333 CG . GLN A 299 ? 16.61219 -3.10998 -28.49194 1.000 31.05145 C ? A ? 299 1 + ATOM 2334 CD . GLN A 299 ? 15.33648 -3.92189 -28.44954 1.000 36.30858 C ? A ? 299 1 + ATOM 2335 OE1 . GLN A 299 ? 14.99132 -4.49903 -27.41996 1.000 39.00626 O ? A ? 299 1 + ATOM 2336 NE2 . GLN A 299 ? 14.62295 -3.96534 -29.56865 1.000 34.22526 N ? A ? 299 1 + ATOM 2337 N . CYS A 300 ? 20.41647 -2.77864 -30.15239 1.000 32.08808 N ? A ? 300 1 + ATOM 2338 CA . CYS A 300 ? 21.65044 -3.33335 -29.61487 1.000 44.64874 C ? A ? 300 1 + ATOM 2339 C . CYS A 300 ? 22.83330 -2.37583 -29.74586 1.000 50.45538 C ? A ? 300 1 + ATOM 2340 O . CYS A 300 ? 23.98382 -2.79434 -29.57826 1.000 51.38664 O ? A ? 300 1 + ATOM 2341 CB . CYS A 300 ? 21.95216 -4.67464 -30.28261 1.000 28.97739 C ? A ? 300 1 + ATOM 2342 SG . CYS A 300 ? 20.66002 -5.91064 -29.97054 1.000 39.72881 S ? A ? 300 1 + ATOM 2343 N . SER A 301 ? 22.57045 -1.09786 -30.03317 1.000 55.12350 N ? A ? 301 1 + ATOM 2344 CA . SER A 301 ? 23.60277 -0.06643 -30.00190 1.000 45.12189 C ? A ? 301 1 + ATOM 2345 C . SER A 301 ? 23.14368 1.24339 -29.37361 1.000 53.86972 C ? A ? 301 1 + ATOM 2346 O . SER A 301 ? 23.98694 2.11945 -29.15772 1.000 60.87336 O ? A ? 301 1 + ATOM 2347 CB . SER A 301 ? 24.12822 0.22187 -31.41702 1.000 58.08751 C ? A ? 301 1 + ATOM 2348 OG . SER A 301 ? 23.15345 0.89116 -32.19951 1.000 61.50512 O ? A ? 301 1 + ATOM 2349 N . GLY A 302 ? 21.85733 1.41815 -29.08122 1.000 54.90588 N ? A ? 302 1 + ATOM 2350 CA . GLY A 302 ? 21.39186 2.61336 -28.39968 1.000 52.97437 C ? A ? 302 1 + ATOM 2351 C . GLY A 302 ? 21.19961 3.82678 -29.28205 1.000 46.82391 C ? A ? 302 1 + ATOM 2352 O . GLY A 302 ? 21.53348 4.94529 -28.87007 1.000 50.06699 O ? A ? 302 1 + ATOM 2353 N . VAL A 303 ? 20.66209 3.64216 -30.48715 1.000 50.45560 N ? A ? 303 1 + ATOM 2354 CA . VAL A 303 ? 20.45199 4.76211 -31.40014 1.000 65.18615 C ? A ? 303 1 + ATOM 2355 C . VAL A 303 ? 19.27117 5.59181 -30.90859 1.000 61.02667 C ? A ? 303 1 + ATOM 2356 O . VAL A 303 ? 18.14647 5.09000 -30.79421 1.000 57.73883 O ? A ? 303 1 + ATOM 2357 CB . VAL A 303 ? 20.22456 4.26662 -32.83469 1.000 66.42902 C ? A ? 303 1 + ATOM 2358 CG1 . VAL A 303 ? 20.06204 5.44785 -33.78750 1.000 60.43780 C ? A ? 303 1 + ATOM 2359 CG2 . VAL A 303 ? 21.37198 3.36679 -33.27856 1.000 54.25772 C ? A ? 303 1 + ATOM 2360 N . THR A 304 ? 19.52234 6.86886 -30.62088 1.000 56.07090 N ? A ? 304 1 + ATOM 2361 CA . THR A 304 ? 18.50256 7.78810 -30.13922 1.000 56.48058 C ? A ? 304 1 + ATOM 2362 C . THR A 304 ? 18.04479 8.71266 -31.26730 1.000 55.65827 C ? A ? 304 1 + ATOM 2363 O . THR A 304 ? 18.52174 8.63922 -32.40268 1.000 64.50313 O ? A ? 304 1 + ATOM 2364 CB . THR A 304 ? 19.02492 8.59937 -28.95192 1.000 53.11058 C ? A ? 304 1 + ATOM 2365 OG1 . THR A 304 ? 20.15923 9.37529 -29.36036 1.000 63.38808 O ? A ? 304 1 + ATOM 2366 CG2 . THR A 304 ? 19.42840 7.67795 -27.81938 1.000 51.82483 C ? A ? 304 1 + ATOM 2367 N . PHE A 305 ? 17.10501 9.59941 -30.94474 1.000 55.38270 N ? A ? 305 1 + ATOM 2368 CA . PHE A 305 ? 16.51635 10.48660 -31.94655 1.000 65.61169 C ? A ? 305 1 + ATOM 2369 C . PHE A 305 ? 16.29157 11.89538 -31.40064 1.000 61.63089 C ? A ? 305 1 + ATOM 2370 O . PHE A 305 ? 15.33068 12.14899 -30.67402 1.000 72.92287 O ? A ? 305 1 + ATOM 2371 CB . PHE A 305 ? 15.19845 9.89681 -32.45877 1.000 54.80649 C ? A ? 305 1 + ATOM 2372 CG . PHE A 305 ? 15.28714 8.43521 -32.78598 1.000 53.24319 C ? A ? 305 1 + ATOM 2373 CD1 . PHE A 305 ? 15.88305 8.00860 -33.96220 1.000 55.74457 C ? A ? 305 1 + ATOM 2374 CD2 . PHE A 305 ? 14.80269 7.48563 -31.90291 1.000 48.53465 C ? A ? 305 1 + ATOM 2375 CE1 . PHE A 305 ? 15.98065 6.66157 -34.25725 1.000 53.89239 C ? A ? 305 1 + ATOM 2376 CE2 . PHE A 305 ? 14.89593 6.13752 -32.19286 1.000 52.71997 C ? A ? 305 1 + ATOM 2377 CZ . PHE A 305 ? 15.48825 5.72499 -33.36955 1.000 58.12375 C ? A ? 305 1 + HETATM 2378 C01 . ZQ8 A 401 ? -12.03679 2.81728 -39.05318 1.000 21.74177 C ? B ? . 1 + HETATM 2379 C03 . ZQ8 A 401 ? -12.53530 1.32030 -39.11361 1.000 23.32424 C ? B ? . 1 + HETATM 2380 C04 . ZQ8 A 401 ? -11.57825 0.40282 -38.28668 1.000 20.60682 C ? B ? . 1 + HETATM 2381 C05 . ZQ8 A 401 ? -11.91879 -1.11157 -38.28177 1.000 27.03854 C ? B ? . 1 + HETATM 2382 C06 . ZQ8 A 401 ? -13.10181 -1.36645 -37.39377 1.000 25.98844 C ? B ? . 1 + HETATM 2383 C07 . ZQ8 A 401 ? -12.74370 -2.56786 -36.48408 1.000 34.59701 C ? B ? . 1 + HETATM 2384 C09 . ZQ8 A 401 ? -10.77631 -1.99453 -37.67287 1.000 27.02304 C ? B ? . 1 + HETATM 2385 C12 . ZQ8 A 401 ? -13.80461 0.17280 -41.02128 1.000 21.13798 C ? B ? . 1 + HETATM 2386 C13 . ZQ8 A 401 ? -13.91531 -0.25003 -42.58397 1.000 19.53924 C ? B ? . 1 + HETATM 2387 C14 . ZQ8 A 401 ? -14.64421 0.81924 -43.43496 1.000 25.16046 C ? B ? . 1 + HETATM 2388 C16 . ZQ8 A 401 ? -12.29215 1.21347 -45.55928 1.000 24.25583 C ? B ? . 1 + HETATM 2389 C17 . ZQ8 A 401 ? -14.36671 -1.12396 -46.04598 1.000 28.64650 C ? B ? . 1 + HETATM 2390 C18 . ZQ8 A 401 ? -15.29658 1.85122 -46.47414 1.000 26.85500 C ? B ? . 1 + HETATM 2391 C20 . ZQ8 A 401 ? -13.94583 -2.79597 -42.37818 1.000 24.18086 C ? B ? . 1 + HETATM 2392 C21 . ZQ8 A 401 ? -14.58325 -4.14434 -42.76401 1.000 25.24735 C ? B ? . 1 + HETATM 2393 C22 . ZQ8 A 401 ? -15.69975 -4.39804 -43.61545 1.000 24.66784 C ? B ? . 1 + HETATM 2394 C23 . ZQ8 A 401 ? -15.90065 -5.85754 -43.71554 1.000 27.21805 C ? B ? . 1 + HETATM 2395 C24 . ZQ8 A 401 ? -16.81873 -6.73932 -44.37810 1.000 24.38591 C ? B ? . 1 + HETATM 2396 C25 . ZQ8 A 401 ? -16.69752 -8.13557 -44.23692 1.000 27.37629 C ? B ? . 1 + HETATM 2397 C26 . ZQ8 A 401 ? -15.65919 -8.68987 -43.42907 1.000 28.87036 C ? B ? . 1 + HETATM 2398 C27 . ZQ8 A 401 ? -14.74958 -7.84242 -42.77551 1.000 29.63573 C ? B ? . 1 + HETATM 2399 C29 . ZQ8 A 401 ? -14.85655 -6.42913 -42.90680 1.000 28.09052 C ? B ? . 1 + HETATM 2400 N08 . ZQ8 A 401 ? -11.30444 -2.80956 -36.65221 1.000 28.49184 N ? B ? . 1 + HETATM 2401 N11 . ZQ8 A 401 ? -12.71765 0.88288 -40.49279 1.000 18.95813 N ? B ? . 1 + HETATM 2402 N19 . ZQ8 A 401 ? -14.45573 -1.56896 -42.81651 1.000 25.98090 N ? B ? . 1 + HETATM 2403 N30 . ZQ8 A 401 ? -14.09677 -5.38217 -42.37180 1.000 24.54573 N ? B ? . 1 + HETATM 2404 O02 . ZQ8 A 401 ? -12.33043 3.36287 -37.77536 1.000 30.42426 O ? B ? . 1 + HETATM 2405 O10 . ZQ8 A 401 ? -9.58496 -2.00831 -38.01233 1.000 24.31862 O ? B ? . 1 + HETATM 2406 O31 . ZQ8 A 401 ? -12.91965 -2.81105 -41.68528 1.000 20.41505 O ? B ? . 1 + HETATM 2407 O32 . ZQ8 A 401 ? -14.74607 -0.16168 -40.28291 1.000 24.03888 O ? B ? . 1 + HETATM 2408 CL28 . ZQ8 A 401 ? -13.49145 -8.46870 -41.80722 1.000 31.78167 Cl ? B ? . 1 + HETATM 2409 SI15 . ZQ8 A 401 ? -14.15496 0.69661 -45.41332 1.000 33.81875 Si ? B ? . 1 + ATOM 2410 N . SER B 1 ? -10.22402 -5.38765 -32.66411 1.000 52.30683 N ? C ? 1 1 + ATOM 2411 CA . SER B 1 ? -9.56814 -6.43506 -33.44041 1.000 57.11064 C ? C ? 1 1 + ATOM 2412 C . SER B 1 ? -8.05997 -6.44855 -33.16298 1.000 52.15756 C ? C ? 1 1 + ATOM 2413 O . SER B 1 ? -7.39053 -5.41760 -33.27178 1.000 35.33171 O ? C ? 1 1 + ATOM 2414 CB . SER B 1 ? -9.85132 -6.24928 -34.93923 1.000 42.23871 C ? C ? 1 1 + ATOM 2415 OG . SER B 1 ? -9.54108 -4.93507 -35.37745 1.000 37.39808 O ? C ? 1 1 + ATOM 2416 N . GLY B 2 ? -7.54248 -7.61728 -32.78647 1.000 51.19209 N ? C ? 2 1 + ATOM 2417 CA . GLY B 2 ? -6.13805 -7.78879 -32.47391 1.000 39.42747 C ? C ? 2 1 + ATOM 2418 C . GLY B 2 ? -5.79998 -7.39044 -31.04595 1.000 41.68888 C ? C ? 2 1 + ATOM 2419 O . GLY B 2 ? -6.53875 -6.67257 -30.37236 1.000 41.18079 O ? C ? 2 1 + ATOM 2420 N . PHE B 3 ? -4.64637 -7.87443 -30.58109 1.000 44.14316 N ? C ? 3 1 + ATOM 2421 CA . PHE B 3 ? -4.17719 -7.57589 -29.22911 1.000 29.55436 C ? C ? 3 1 + ATOM 2422 C . PHE B 3 ? -2.65720 -7.50662 -29.23495 1.000 31.57763 C ? C ? 3 1 + ATOM 2423 O . PHE B 3 ? -1.99497 -8.48386 -29.59273 1.000 27.82562 O ? C ? 3 1 + ATOM 2424 CB . PHE B 3 ? -4.66623 -8.62701 -28.22943 1.000 29.28705 C ? C ? 3 1 + ATOM 2425 CG . PHE B 3 ? -4.65655 -8.15737 -26.80199 1.000 28.39030 C ? C ? 3 1 + ATOM 2426 CD1 . PHE B 3 ? -5.64801 -7.31164 -26.33367 1.000 31.53327 C ? C ? 3 1 + ATOM 2427 CD2 . PHE B 3 ? -3.66126 -8.56300 -25.92738 1.000 30.77047 C ? C ? 3 1 + ATOM 2428 CE1 . PHE B 3 ? -5.64893 -6.87523 -25.02254 1.000 28.07060 C ? C ? 3 1 + ATOM 2429 CE2 . PHE B 3 ? -3.65667 -8.13015 -24.61123 1.000 29.10172 C ? C ? 3 1 + ATOM 2430 CZ . PHE B 3 ? -4.65305 -7.28416 -24.15945 1.000 28.62376 C ? C ? 3 1 + ATOM 2431 N . ARG B 4 ? -2.11050 -6.35859 -28.82979 1.000 33.71515 N ? C ? 4 1 + ATOM 2432 CA . ARG B 4 ? -0.67769 -6.09468 -28.86256 1.000 29.16805 C ? C ? 4 1 + ATOM 2433 C . ARG B 4 ? -0.20224 -5.59018 -27.50651 1.000 30.03145 C ? C ? 4 1 + ATOM 2434 O . ARG B 4 ? -0.97572 -5.02333 -26.73047 1.000 30.40791 O ? C ? 4 1 + ATOM 2435 CB . ARG B 4 ? -0.32663 -5.05058 -29.92884 1.000 28.71418 C ? C ? 4 1 + ATOM 2436 CG . ARG B 4 ? -0.83998 -5.37818 -31.31172 1.000 34.33549 C ? C ? 4 1 + ATOM 2437 CD . ARG B 4 ? 0.10045 -6.32632 -32.01159 1.000 41.29409 C ? C ? 4 1 + ATOM 2438 NE . ARG B 4 ? 1.46250 -5.81148 -31.97162 1.000 40.67522 N ? C ? 4 1 + ATOM 2439 CZ . ARG B 4 ? 2.42554 -6.16976 -32.80800 1.000 48.42967 C ? C ? 4 1 + ATOM 2440 NH1 . ARG B 4 ? 2.21024 -7.04982 -33.77448 1.000 49.21010 N ? C ? 4 1 + ATOM 2441 NH2 . ARG B 4 ? 3.63232 -5.62485 -32.67670 1.000 53.81555 N ? C ? 4 1 + ATOM 2442 N . LYS B 5 ? 1.08515 -5.79095 -27.23176 1.000 28.21696 N ? C ? 5 1 + ATOM 2443 CA . LYS B 5 ? 1.71838 -5.21588 -26.04584 1.000 32.47018 C ? C ? 5 1 + ATOM 2444 C . LYS B 5 ? 1.92955 -3.72824 -26.30598 1.000 33.96696 C ? C ? 5 1 + ATOM 2445 O . LYS B 5 ? 2.86233 -3.32869 -27.00622 1.000 37.24462 O ? C ? 5 1 + ATOM 2446 CB . LYS B 5 ? 3.02625 -5.93095 -25.73059 1.000 26.95474 C ? C ? 5 1 + ATOM 2447 CG . LYS B 5 ? 3.58765 -5.60351 -24.35889 1.000 36.80776 C ? C ? 5 1 + ATOM 2448 CD . LYS B 5 ? 4.53598 -6.68846 -23.88416 1.000 32.44905 C ? C ? 5 1 + ATOM 2449 CE . LYS B 5 ? 3.81316 -8.01386 -23.73428 1.000 29.89515 C ? C ? 5 1 + ATOM 2450 NZ . LYS B 5 ? 4.70753 -9.08095 -23.21434 1.000 38.38895 N ? C ? 5 1 + ATOM 2451 N . MET B 6 ? 1.05379 -2.90506 -25.74170 1.000 28.24412 N ? C ? 6 1 + ATOM 2452 CA . MET B 6 ? 0.91728 -1.50559 -26.11673 1.000 28.12157 C ? C ? 6 1 + ATOM 2453 C . MET B 6 ? 1.44829 -0.60401 -25.01173 1.000 26.24037 C ? C ? 6 1 + ATOM 2454 O . MET B 6 ? 1.12386 -0.79819 -23.83636 1.000 29.39973 O ? C ? 6 1 + ATOM 2455 CB . MET B 6 ? -0.54895 -1.18756 -26.40156 1.000 29.06280 C ? C ? 6 1 + ATOM 2456 CG . MET B 6 ? -0.80803 0.20894 -26.89617 1.000 35.14134 C ? C ? 6 1 + ATOM 2457 SD . MET B 6 ? -2.54712 0.36635 -27.31837 1.000 46.68143 S ? C ? 6 1 + ATOM 2458 CE . MET B 6 ? -2.75754 -1.08627 -28.34497 1.000 28.03738 C ? C ? 6 1 + ATOM 2459 N . ALA B 7 ? 2.24693 0.38500 -25.39120 1.000 22.29151 N ? C ? 7 1 + ATOM 2460 CA . ALA B 7 ? 2.77375 1.36350 -24.45284 1.000 21.71831 C ? C ? 7 1 + ATOM 2461 C . ALA B 7 ? 1.95303 2.64503 -24.50082 1.000 23.20981 C ? C ? 7 1 + ATOM 2462 O . ALA B 7 ? 1.22844 2.90957 -25.46005 1.000 26.76654 O ? C ? 7 1 + ATOM 2463 CB . ALA B 7 ? 4.24108 1.67591 -24.75512 1.000 28.35058 C ? C ? 7 1 + ATOM 2464 N . PHE B 8 ? 2.07484 3.44134 -23.44270 1.000 27.70501 N ? C ? 8 1 + ATOM 2465 CA . PHE B 8 ? 1.42812 4.74110 -23.41804 1.000 28.32126 C ? C ? 8 1 + ATOM 2466 C . PHE B 8 ? 2.11014 5.68608 -24.40515 1.000 24.97492 C ? C ? 8 1 + ATOM 2467 O . PHE B 8 ? 3.28752 5.51077 -24.72909 1.000 20.36660 O ? C ? 8 1 + ATOM 2468 CB . PHE B 8 ? 1.48545 5.34899 -22.01920 1.000 24.91359 C ? C ? 8 1 + ATOM 2469 CG . PHE B 8 ? 0.64362 4.63564 -21.00858 1.000 23.45951 C ? C ? 8 1 + ATOM 2470 CD1 . PHE B 8 ? -0.71469 4.88814 -20.91729 1.000 29.94321 C ? C ? 8 1 + ATOM 2471 CD2 . PHE B 8 ? 1.21208 3.72479 -20.13658 1.000 24.47239 C ? C ? 8 1 + ATOM 2472 CE1 . PHE B 8 ? -1.49254 4.23692 -19.97933 1.000 32.98833 C ? C ? 8 1 + ATOM 2473 CE2 . PHE B 8 ? 0.44105 3.07013 -19.19812 1.000 25.82191 C ? C ? 8 1 + ATOM 2474 CZ . PHE B 8 ? -0.91288 3.32643 -19.11769 1.000 26.22699 C ? C ? 8 1 + ATOM 2475 N . PRO B 9 ? 1.38840 6.68781 -24.90761 1.000 27.76299 N ? C ? 9 1 + ATOM 2476 CA . PRO B 9 ? 2.05560 7.77826 -25.63112 1.000 21.51021 C ? C ? 9 1 + ATOM 2477 C . PRO B 9 ? 3.09859 8.43013 -24.73433 1.000 25.77963 C ? C ? 9 1 + ATOM 2478 O . PRO B 9 ? 2.83914 8.71568 -23.56362 1.000 23.01890 O ? C ? 9 1 + ATOM 2479 CB . PRO B 9 ? 0.90834 8.73763 -25.96614 1.000 27.02741 C ? C ? 9 1 + ATOM 2480 CG . PRO B 9 ? -0.32390 7.88852 -25.92715 1.000 28.51688 C ? C ? 9 1 + ATOM 2481 CD . PRO B 9 ? -0.07614 6.84887 -24.87804 1.000 27.61142 C ? C ? 9 1 + ATOM 2482 N . SER B 10 ? 4.29162 8.65027 -25.28437 1.000 24.94335 N ? C ? 10 1 + ATOM 2483 CA . SER B 10 ? 5.43840 9.06549 -24.48467 1.000 25.39499 C ? C ? 10 1 + ATOM 2484 C . SER B 10 ? 5.71313 10.56262 -24.54023 1.000 24.24195 C ? C ? 10 1 + ATOM 2485 O . SER B 10 ? 6.70539 11.01465 -23.95905 1.000 21.98662 O ? C ? 10 1 + ATOM 2486 CB . SER B 10 ? 6.69192 8.30729 -24.92916 1.000 22.22632 C ? C ? 10 1 + ATOM 2487 OG . SER B 10 ? 7.02361 8.61476 -26.27114 1.000 22.37574 O ? C ? 10 1 + ATOM 2488 N . GLY B 11 ? 4.85235 11.34292 -25.19820 1.000 28.15830 N ? C ? 11 1 + ATOM 2489 CA . GLY B 11 ? 5.17753 12.73963 -25.45793 1.000 24.90210 C ? C ? 11 1 + ATOM 2490 C . GLY B 11 ? 5.35360 13.57212 -24.20017 1.000 26.11516 C ? C ? 11 1 + ATOM 2491 O . GLY B 11 ? 6.20317 14.46656 -24.14993 1.000 29.85387 O ? C ? 11 1 + ATOM 2492 N . LYS B 12 ? 4.55336 13.29766 -23.16856 1.000 22.41657 N ? C ? 12 1 + ATOM 2493 CA . LYS B 12 ? 4.66943 14.07146 -21.93543 1.000 23.58760 C ? C ? 12 1 + ATOM 2494 C . LYS B 12 ? 5.97394 13.78295 -21.19816 1.000 26.65315 C ? C ? 12 1 + ATOM 2495 O . LYS B 12 ? 6.52335 14.67660 -20.54186 1.000 32.00712 O ? C ? 12 1 + ATOM 2496 CB . LYS B 12 ? 3.47510 13.79987 -21.02373 1.000 26.45382 C ? C ? 12 1 + ATOM 2497 CG . LYS B 12 ? 2.19823 14.49703 -21.45920 1.000 26.69582 C ? C ? 12 1 + ATOM 2498 CD . LYS B 12 ? 1.28651 14.70968 -20.26313 1.000 41.88279 C ? C ? 12 1 + ATOM 2499 CE . LYS B 12 ? -0.00182 13.91604 -20.37895 1.000 42.78745 C ? C ? 12 1 + ATOM 2500 NZ . LYS B 12 ? -1.10630 14.76885 -20.89849 1.000 42.66162 N ? C ? 12 1 + ATOM 2501 N . VAL B 13 ? 6.48695 12.55491 -21.29417 1.000 27.46502 N ? C ? 13 1 + ATOM 2502 CA . VAL B 13 ? 7.73446 12.22187 -20.61216 1.000 25.64895 C ? C ? 13 1 + ATOM 2503 C . VAL B 13 ? 8.94678 12.69528 -21.41033 1.000 22.78026 C ? C ? 13 1 + ATOM 2504 O . VAL B 13 ? 9.97673 13.04833 -20.82477 1.000 27.08982 O ? C ? 13 1 + ATOM 2505 CB . VAL B 13 ? 7.81097 10.70952 -20.33887 1.000 26.86433 C ? C ? 13 1 + ATOM 2506 CG1 . VAL B 13 ? 9.07012 10.37469 -19.53601 1.000 24.99046 C ? C ? 13 1 + ATOM 2507 CG2 . VAL B 13 ? 6.56461 10.23907 -19.61880 1.000 29.08383 C ? C ? 13 1 + ATOM 2508 N . GLU B 14 ? 8.85731 12.69504 -22.74380 1.000 21.92136 N ? C ? 14 1 + ATOM 2509 CA . GLU B 14 ? 9.99429 13.09862 -23.56865 1.000 26.90358 C ? C ? 14 1 + ATOM 2510 C . GLU B 14 ? 10.46419 14.50837 -23.22668 1.000 26.91486 C ? C ? 14 1 + ATOM 2511 O . GLU B 14 ? 11.66436 14.80144 -23.28413 1.000 31.77603 O ? C ? 14 1 + ATOM 2512 CB . GLU B 14 ? 9.63347 13.00983 -25.05264 1.000 20.99106 C ? C ? 14 1 + ATOM 2513 CG . GLU B 14 ? 9.30234 11.60793 -25.55055 1.000 26.35919 C ? C ? 14 1 + ATOM 2514 CD . GLU B 14 ? 8.75075 11.60393 -26.96917 1.000 23.99595 C ? C ? 14 1 + ATOM 2515 OE1 . GLU B 14 ? 9.23167 12.39930 -27.80237 1.000 30.77224 O ? C ? 14 1 + ATOM 2516 OE2 . GLU B 14 ? 7.82750 10.81132 -27.25061 1.000 27.38342 O ? C ? 14 1 + ATOM 2517 N . GLY B 15 ? 9.53898 15.39234 -22.86684 1.000 22.42905 N ? C ? 15 1 + ATOM 2518 CA . GLY B 15 ? 9.90604 16.74778 -22.51114 1.000 31.86211 C ? C ? 15 1 + ATOM 2519 C . GLY B 15 ? 10.55024 16.90269 -21.15281 1.000 35.61877 C ? C ? 15 1 + ATOM 2520 O . GLY B 15 ? 10.86046 18.03129 -20.75749 1.000 34.46418 O ? C ? 15 1 + ATOM 2521 N . CYS B 16 ? 10.75765 15.80298 -20.42904 1.000 26.36746 N ? C ? 16 1 + ATOM 2522 CA . CYS B 16 ? 11.34284 15.83391 -19.09799 1.000 28.32997 C ? C ? 16 1 + ATOM 2523 C . CYS B 16 ? 12.70983 15.17233 -19.03407 1.000 30.04882 C ? C ? 16 1 + ATOM 2524 O . CYS B 16 ? 13.32161 15.14812 -17.96076 1.000 25.77036 O ? C ? 16 1 + ATOM 2525 CB . CYS B 16 ? 10.40920 15.15369 -18.09007 1.000 26.67023 C ? C ? 16 1 + ATOM 2526 SG . CYS B 16 ? 8.75171 15.84759 -17.99566 1.000 33.54922 S ? C ? 16 1 + ATOM 2527 N . MET B 17 ? 13.20397 14.63208 -20.14031 1.000 22.11510 N ? C ? 17 1 + ATOM 2528 CA . MET B 17 ? 14.46526 13.91165 -20.13306 1.000 19.95308 C ? C ? 17 1 + ATOM 2529 C . MET B 17 ? 15.61807 14.87691 -20.36262 1.000 23.02478 C ? C ? 17 1 + ATOM 2530 O . MET B 17 ? 15.57952 15.69737 -21.28408 1.000 22.51689 O ? C ? 17 1 + ATOM 2531 CB . MET B 17 ? 14.46154 12.81149 -21.19214 1.000 20.33117 C ? C ? 17 1 + ATOM 2532 CG . MET B 17 ? 13.34639 11.79799 -20.99568 1.000 23.83169 C ? C ? 17 1 + ATOM 2533 SD . MET B 17 ? 13.28049 11.15428 -19.30962 1.000 29.70649 S ? C ? 17 1 + ATOM 2534 CE . MET B 17 ? 14.90587 10.40548 -19.17617 1.000 22.57425 C ? C ? 17 1 + ATOM 2535 N . VAL B 18 ? 16.63650 14.77956 -19.51028 1.000 22.68985 N ? C ? 18 1 + ATOM 2536 CA . VAL B 18 ? 17.84056 15.58767 -19.61229 1.000 25.90393 C ? C ? 18 1 + ATOM 2537 C . VAL B 18 ? 19.04819 14.66690 -19.51301 1.000 24.90111 C ? C ? 18 1 + ATOM 2538 O . VAL B 18 ? 18.93979 13.48786 -19.17417 1.000 26.32954 O ? C ? 18 1 + ATOM 2539 CB . VAL B 18 ? 17.91390 16.68275 -18.52761 1.000 24.23921 C ? C ? 18 1 + ATOM 2540 CG1 . VAL B 18 ? 16.75959 17.65754 -18.67571 1.000 23.69379 C ? C ? 18 1 + ATOM 2541 CG2 . VAL B 18 ? 17.92474 16.04816 -17.13939 1.000 22.20761 C ? C ? 18 1 + ATOM 2542 N . GLN B 19 ? 20.21123 15.23333 -19.80452 1.000 24.31133 N ? C ? 19 1 + ATOM 2543 CA . GLN B 19 ? 21.48062 14.52897 -19.72373 1.000 26.66069 C ? C ? 19 1 + ATOM 2544 C . GLN B 19 ? 22.24166 15.02616 -18.50313 1.000 27.02754 C ? C ? 19 1 + ATOM 2545 O . GLN B 19 ? 22.42452 16.23565 -18.33416 1.000 27.60948 O ? C ? 19 1 + ATOM 2546 CB . GLN B 19 ? 22.29995 14.75392 -20.99500 1.000 35.48612 C ? C ? 19 1 + ATOM 2547 CG . GLN B 19 ? 23.63159 14.04016 -21.01447 1.000 36.37552 C ? C ? 19 1 + ATOM 2548 CD . GLN B 19 ? 24.53272 14.54521 -22.11956 1.000 38.24890 C ? C ? 19 1 + ATOM 2549 OE1 . GLN B 19 ? 24.83918 13.82119 -23.06696 1.000 46.96031 O ? C ? 19 1 + ATOM 2550 NE2 . GLN B 19 ? 24.96716 15.79329 -22.00290 1.000 46.20413 N ? C ? 19 1 + ATOM 2551 N . VAL B 20 ? 22.67239 14.10252 -17.64962 1.000 23.28168 N ? C ? 20 1 + ATOM 2552 CA . VAL B 20 ? 23.40105 14.44372 -16.43267 1.000 23.96300 C ? C ? 20 1 + ATOM 2553 C . VAL B 20 ? 24.79959 13.85405 -16.53192 1.000 29.38192 C ? C ? 20 1 + ATOM 2554 O . VAL B 20 ? 24.95966 12.63615 -16.68455 1.000 26.95606 O ? C ? 20 1 + ATOM 2555 CB . VAL B 20 ? 22.68215 13.94532 -15.17051 1.000 30.67119 C ? C ? 20 1 + ATOM 2556 CG1 . VAL B 20 ? 23.47915 14.32867 -13.92857 1.000 28.03562 C ? C ? 20 1 + ATOM 2557 CG2 . VAL B 20 ? 21.27025 14.51634 -15.10773 1.000 30.99077 C ? C ? 20 1 + ATOM 2558 N . THR B 21 ? 25.80769 14.71625 -16.45051 1.000 32.91103 N ? C ? 21 1 + ATOM 2559 CA . THR B 21 ? 27.20141 14.30497 -16.50042 1.000 32.20696 C ? C ? 21 1 + ATOM 2560 C . THR B 21 ? 27.88603 14.71139 -15.20468 1.000 35.73015 C ? C ? 21 1 + ATOM 2561 O . THR B 21 ? 27.78511 15.86711 -14.77728 1.000 34.18947 O ? C ? 21 1 + ATOM 2562 CB . THR B 21 ? 27.92927 14.92818 -17.69603 1.000 35.86394 C ? C ? 21 1 + ATOM 2563 OG1 . THR B 21 ? 27.20716 14.65375 -18.90157 1.000 33.07210 O ? C ? 21 1 + ATOM 2564 CG2 . THR B 21 ? 29.32639 14.34914 -17.82020 1.000 38.69532 C ? C ? 21 1 + ATOM 2565 N . CYS B 22 ? 28.57415 13.75854 -14.58271 1.000 35.35179 N ? C ? 22 1 + ATOM 2566 CA . CYS B 22 ? 29.39433 14.01357 -13.40409 1.000 31.95541 C ? C ? 22 1 + ATOM 2567 C . CYS B 22 ? 30.75863 13.38956 -13.65292 1.000 36.38636 C ? C ? 22 1 + ATOM 2568 O . CYS B 22 ? 30.89209 12.16160 -13.65719 1.000 37.13424 O ? C ? 22 1 + ATOM 2569 CB . CYS B 22 ? 28.75185 13.44358 -12.14183 1.000 35.82503 C ? C ? 22 1 + ATOM 2570 SG . CYS B 22 ? 29.67341 13.80013 -10.63926 1.000 42.41407 S ? C ? 22 1 + ATOM 2571 N . GLY B 23 ? 31.76565 14.22981 -13.86343 1.000 37.80958 N ? C ? 23 1 + ATOM 2572 CA . GLY B 23 ? 33.08079 13.73750 -14.21305 1.000 41.84282 C ? C ? 23 1 + ATOM 2573 C . GLY B 23 ? 33.07626 13.01954 -15.54597 1.000 44.05054 C ? C ? 23 1 + ATOM 2574 O . GLY B 23 ? 32.87740 13.64142 -16.59346 1.000 43.17554 O ? C ? 23 1 + ATOM 2575 N . THR B 24 ? 33.27424 11.70314 -15.51724 1.000 49.14028 N ? C ? 24 1 + ATOM 2576 CA . THR B 24 ? 33.33287 10.90078 -16.72948 1.000 51.27705 C ? C ? 24 1 + ATOM 2577 C . THR B 24 ? 32.05962 10.09963 -16.98483 1.000 47.03957 C ? C ? 24 1 + ATOM 2578 O . THR B 24 ? 31.91701 9.52229 -18.06857 1.000 51.85167 O ? C ? 24 1 + ATOM 2579 CB . THR B 24 ? 34.53906 9.95105 -16.66782 1.000 54.34446 C ? C ? 24 1 + ATOM 2580 OG1 . THR B 24 ? 34.57015 9.12748 -17.83919 1.000 52.28501 O ? C ? 24 1 + ATOM 2581 CG2 . THR B 24 ? 34.46576 9.06971 -15.42568 1.000 57.40813 C ? C ? 24 1 + ATOM 2582 N . THR B 25 ? 31.13153 10.06169 -16.03258 1.000 47.14014 N ? C ? 25 1 + ATOM 2583 CA . THR B 25 ? 29.90714 9.27975 -16.15532 1.000 36.23048 C ? C ? 25 1 + ATOM 2584 C . THR B 25 ? 28.77781 10.15397 -16.68914 1.000 36.79787 C ? C ? 25 1 + ATOM 2585 O . THR B 25 ? 28.59805 11.29014 -16.23771 1.000 31.93768 O ? C ? 25 1 + ATOM 2586 CB . THR B 25 ? 29.51553 8.67873 -14.80487 1.000 39.03274 C ? C ? 25 1 + ATOM 2587 OG1 . THR B 25 ? 30.62618 7.95082 -14.27051 1.000 37.57379 O ? C ? 25 1 + ATOM 2588 CG2 . THR B 25 ? 28.32472 7.73889 -14.95492 1.000 30.79614 C ? C ? 25 1 + ATOM 2589 N . THR B 26 ? 28.01844 9.61915 -17.64471 1.000 34.01645 N ? C ? 26 1 + ATOM 2590 CA . THR B 26 ? 26.88709 10.31964 -18.24213 1.000 31.66548 C ? C ? 26 1 + ATOM 2591 C . THR B 26 ? 25.68093 9.39270 -18.25779 1.000 31.07548 C ? C ? 26 1 + ATOM 2592 O . THR B 26 ? 25.75226 8.28832 -18.80722 1.000 30.32102 O ? C ? 26 1 + ATOM 2593 CB . THR B 26 ? 27.21623 10.78868 -19.66140 1.000 30.25463 C ? C ? 26 1 + ATOM 2594 OG1 . THR B 26 ? 28.20015 11.82704 -19.60451 1.000 48.86638 O ? C ? 26 1 + ATOM 2595 CG2 . THR B 26 ? 25.97024 11.31490 -20.35145 1.000 29.72656 C ? C ? 26 1 + ATOM 2596 N . LEU B 27 ? 24.57948 9.83707 -17.65686 1.000 26.45791 N ? C ? 27 1 + ATOM 2597 CA . LEU B 27 ? 23.32893 9.08793 -17.68519 1.000 25.35938 C ? C ? 27 1 + ATOM 2598 C . LEU B 27 ? 22.17801 10.07614 -17.85942 1.000 29.02026 C ? C ? 27 1 + ATOM 2599 O . LEU B 27 ? 22.38568 11.27121 -18.09164 1.000 24.95967 O ? C ? 27 1 + ATOM 2600 CB . LEU B 27 ? 23.18406 8.21182 -16.43109 1.000 29.54198 C ? C ? 27 1 + ATOM 2601 CG . LEU B 27 ? 23.51819 8.75850 -15.03964 1.000 30.13148 C ? C ? 27 1 + ATOM 2602 CD1 . LEU B 27 ? 22.49708 9.78542 -14.56149 1.000 23.89488 C ? C ? 27 1 + ATOM 2603 CD2 . LEU B 27 ? 23.62686 7.60969 -14.04513 1.000 21.80802 C ? C ? 27 1 + ATOM 2604 N . ASN B 28 ? 20.95458 9.57101 -17.74574 1.000 23.20290 N ? C ? 28 1 + ATOM 2605 CA . ASN B 28 ? 19.74895 10.34910 -17.98729 1.000 29.72877 C ? C ? 28 1 + ATOM 2606 C . ASN B 28 ? 19.18723 10.91286 -16.68753 1.000 25.48802 C ? C ? 28 1 + ATOM 2607 O . ASN B 28 ? 19.43399 10.39261 -15.59677 1.000 24.65525 O ? C ? 28 1 + ATOM 2608 CB . ASN B 28 ? 18.68600 9.49142 -18.68007 1.000 22.82478 C ? C ? 28 1 + ATOM 2609 CG . ASN B 28 ? 19.21895 8.78672 -19.91039 1.000 24.22476 C ? C ? 28 1 + ATOM 2610 OD1 . ASN B 28 ? 19.42354 9.40838 -20.95371 1.000 22.32938 O ? C ? 28 1 + ATOM 2611 ND2 . ASN B 28 ? 19.44827 7.48143 -19.79509 1.000 23.86151 N ? C ? 28 1 + ATOM 2612 N . GLY B 29 ? 18.41155 11.99022 -16.82212 1.000 21.74921 N ? C ? 29 1 + ATOM 2613 CA . GLY B 29 ? 17.76755 12.60552 -15.68158 1.000 21.71529 C ? C ? 29 1 + ATOM 2614 C . GLY B 29 ? 16.35010 13.02763 -16.01619 1.000 21.17989 C ? C ? 29 1 + ATOM 2615 O . GLY B 29 ? 16.01254 13.28315 -17.17293 1.000 25.28806 O ? C ? 29 1 + ATOM 2616 N . LEU B 30 ? 15.52052 13.10208 -14.97320 1.000 22.98247 N ? C ? 30 1 + ATOM 2617 CA . LEU B 30 ? 14.10809 13.46338 -15.09692 1.000 26.40047 C ? C ? 30 1 + ATOM 2618 C . LEU B 30 ? 13.91304 14.87564 -14.55346 1.000 24.07077 C ? C ? 30 1 + ATOM 2619 O . LEU B 30 ? 14.06252 15.11133 -13.34903 1.000 25.62587 O ? C ? 30 1 + ATOM 2620 CB . LEU B 30 ? 13.21969 12.46283 -14.35763 1.000 23.85511 C ? C ? 30 1 + ATOM 2621 CG . LEU B 30 ? 11.70098 12.63469 -14.47546 1.000 26.05935 C ? C ? 30 1 + ATOM 2622 CD1 . LEU B 30 ? 11.23327 12.34902 -15.89461 1.000 23.89665 C ? C ? 30 1 + ATOM 2623 CD2 . LEU B 30 ? 10.96349 11.74905 -13.47621 1.000 21.10131 C ? C ? 30 1 + ATOM 2624 N . TRP B 31 ? 13.55918 15.80388 -15.43961 1.000 27.26687 N ? C ? 31 1 + ATOM 2625 CA . TRP B 31 ? 13.47358 17.22987 -15.12130 1.000 25.41394 C ? C ? 31 1 + ATOM 2626 C . TRP B 31 ? 12.00906 17.61276 -14.91520 1.000 30.01538 C ? C ? 31 1 + ATOM 2627 O . TRP B 31 ? 11.24672 17.74634 -15.87700 1.000 27.79871 O ? C ? 31 1 + ATOM 2628 CB . TRP B 31 ? 14.11216 18.05241 -16.23471 1.000 23.55529 C ? C ? 31 1 + ATOM 2629 CG . TRP B 31 ? 14.22613 19.51629 -15.95813 1.000 28.04505 C ? C ? 31 1 + ATOM 2630 CD1 . TRP B 31 ? 14.23905 20.13005 -14.73784 1.000 27.33675 C ? C ? 31 1 + ATOM 2631 CD2 . TRP B 31 ? 14.34545 20.55852 -16.93325 1.000 27.28986 C ? C ? 31 1 + ATOM 2632 NE1 . TRP B 31 ? 14.36180 21.49369 -14.89534 1.000 23.48079 N ? C ? 31 1 + ATOM 2633 CE2 . TRP B 31 ? 14.42566 21.77997 -16.23395 1.000 23.85462 C ? C ? 31 1 + ATOM 2634 CE3 . TRP B 31 ? 14.38835 20.57751 -18.33160 1.000 28.74043 C ? C ? 31 1 + ATOM 2635 CZ2 . TRP B 31 ? 14.54706 23.00429 -16.88505 1.000 29.55650 C ? C ? 31 1 + ATOM 2636 CZ3 . TRP B 31 ? 14.51031 21.79822 -18.97580 1.000 27.87717 C ? C ? 31 1 + ATOM 2637 CH2 . TRP B 31 ? 14.58838 22.99162 -18.25279 1.000 28.49696 C ? C ? 31 1 + ATOM 2638 N . LEU B 32 ? 11.62375 17.79862 -13.65286 1.000 26.41766 N ? C ? 32 1 + ATOM 2639 CA . LEU B 32 ? 10.28021 18.21626 -13.27238 1.000 26.95328 C ? C ? 32 1 + ATOM 2640 C . LEU B 32 ? 10.39139 19.43490 -12.37041 1.000 29.93692 C ? C ? 32 1 + ATOM 2641 O . LEU B 32 ? 11.11806 19.40099 -11.37193 1.000 27.78082 O ? C ? 32 1 + ATOM 2642 CB . LEU B 32 ? 9.53435 17.09031 -12.54997 1.000 28.62888 C ? C ? 32 1 + ATOM 2643 CG . LEU B 32 ? 9.39239 15.77095 -13.31218 1.000 27.32419 C ? C ? 32 1 + ATOM 2644 CD1 . LEU B 32 ? 9.01253 14.64028 -12.36528 1.000 20.75906 C ? C ? 32 1 + ATOM 2645 CD2 . LEU B 32 ? 8.36440 15.91365 -14.41912 1.000 22.64901 C ? C ? 32 1 + ATOM 2646 N . ASP B 33 ? 9.66614 20.50009 -12.71395 1.000 30.35138 N ? C ? 33 1 + ATOM 2647 CA . ASP B 33 ? 9.78180 21.79832 -12.03419 1.000 35.98979 C ? C ? 33 1 + ATOM 2648 C . ASP B 33 ? 11.26012 22.19014 -12.09052 1.000 33.02931 C ? C ? 33 1 + ATOM 2649 O . ASP B 33 ? 11.86050 22.12517 -13.17162 1.000 26.72066 O ? C ? 33 1 + ATOM 2650 CB . ASP B 33 ? 9.16924 21.71869 -10.63906 1.000 41.60074 C ? C ? 33 1 + ATOM 2651 CG . ASP B 33 ? 7.67913 21.41145 -10.66888 1.000 50.58592 C ? C ? 33 1 + ATOM 2652 OD1 . ASP B 33 ? 6.98315 21.90444 -11.58492 1.000 49.39324 O ? C ? 33 1 + ATOM 2653 OD2 . ASP B 33 ? 7.20315 20.67875 -9.77396 1.000 47.73069 O ? C ? 33 1 + ATOM 2654 N . ASP B 34 ? 11.88955 22.56274 -10.97529 1.000 24.12053 N ? C ? 34 1 + ATOM 2655 CA . ASP B 34 ? 13.29650 22.94960 -10.97994 1.000 34.25243 C ? C ? 34 1 + ATOM 2656 C . ASP B 34 ? 14.19355 21.89385 -10.33417 1.000 27.83272 C ? C ? 34 1 + ATOM 2657 O . ASP B 34 ? 15.21578 22.22648 -9.73219 1.000 28.92170 O ? C ? 34 1 + ATOM 2658 CB . ASP B 34 ? 13.48857 24.30763 -10.29972 1.000 27.54538 C ? C ? 34 1 + ATOM 2659 CG . ASP B 34 ? 13.05006 24.31242 -8.84338 1.000 34.57641 C ? C ? 34 1 + ATOM 2660 OD1 . ASP B 34 ? 12.51760 23.28765 -8.36408 1.000 33.36164 O ? C ? 34 1 + ATOM 2661 OD2 . ASP B 34 ? 13.24129 25.35364 -8.17617 1.000 36.34060 O ? C ? 34 1 + ATOM 2662 N . VAL B 35 ? 13.83221 20.61830 -10.45971 1.000 32.18178 N ? C ? 35 1 + ATOM 2663 CA . VAL B 35 ? 14.58777 19.52021 -9.86763 1.000 28.08209 C ? C ? 35 1 + ATOM 2664 C . VAL B 35 ? 14.85504 18.47221 -10.93769 1.000 28.63725 C ? C ? 35 1 + ATOM 2665 O . VAL B 35 ? 13.95170 18.10295 -11.69667 1.000 24.94792 O ? C ? 35 1 + ATOM 2666 CB . VAL B 35 ? 13.84106 18.88869 -8.67407 1.000 25.78864 C ? C ? 35 1 + ATOM 2667 CG1 . VAL B 35 ? 14.63498 17.71875 -8.10751 1.000 24.09631 C ? C ? 35 1 + ATOM 2668 CG2 . VAL B 35 ? 13.58463 19.92730 -7.60025 1.000 26.04266 C ? C ? 35 1 + ATOM 2669 N . VAL B 36 ? 16.09660 17.99482 -10.99776 1.000 21.71932 N ? C ? 36 1 + ATOM 2670 CA . VAL B 36 ? 16.48763 16.89617 -11.87362 1.000 24.35186 C ? C ? 36 1 + ATOM 2671 C . VAL B 36 ? 16.76051 15.67426 -11.00798 1.000 24.94084 C ? C ? 36 1 + ATOM 2672 O . VAL B 36 ? 17.50170 15.75952 -10.02054 1.000 22.99054 O ? C ? 36 1 + ATOM 2673 CB . VAL B 36 ? 17.71842 17.25869 -12.72099 1.000 29.34169 C ? C ? 36 1 + ATOM 2674 CG1 . VAL B 36 ? 18.20078 16.04169 -13.49833 1.000 24.95447 C ? C ? 36 1 + ATOM 2675 CG2 . VAL B 36 ? 17.39361 18.40911 -13.66687 1.000 20.40398 C ? C ? 36 1 + ATOM 2676 N . TYR B 37 ? 16.14996 14.54770 -11.36912 1.000 23.84726 N ? C ? 37 1 + ATOM 2677 CA . TYR B 37 ? 16.31324 13.27966 -10.67062 1.000 21.47807 C ? C ? 37 1 + ATOM 2678 C . TYR B 37 ? 17.15442 12.34142 -11.52296 1.000 23.87971 C ? C ? 37 1 + ATOM 2679 O . TYR B 37 ? 16.94268 12.24335 -12.73418 1.000 22.44489 O ? C ? 37 1 + ATOM 2680 CB . TYR B 37 ? 14.95501 12.62633 -10.38170 1.000 20.61674 C ? C ? 37 1 + ATOM 2681 CG . TYR B 37 ? 13.96944 13.51855 -9.65655 1.000 26.25573 C ? C ? 37 1 + ATOM 2682 CD1 . TYR B 37 ? 13.21484 14.45976 -10.34751 1.000 25.27929 C ? C ? 37 1 + ATOM 2683 CD2 . TYR B 37 ? 13.78278 13.41092 -8.28389 1.000 28.14104 C ? C ? 37 1 + ATOM 2684 CE1 . TYR B 37 ? 12.31050 15.27884 -9.69138 1.000 21.76534 C ? C ? 37 1 + ATOM 2685 CE2 . TYR B 37 ? 12.87652 14.22227 -7.61960 1.000 30.67439 C ? C ? 37 1 + ATOM 2686 CZ . TYR B 37 ? 12.14542 15.15609 -8.32885 1.000 28.75630 C ? C ? 37 1 + ATOM 2687 OH . TYR B 37 ? 11.24277 15.96804 -7.67453 1.000 31.54291 O ? C ? 37 1 + ATOM 2688 N . CYS B 38 ? 18.09945 11.64542 -10.89466 1.000 22.87377 N ? C ? 38 1 + ATOM 2689 CA . CYS B 38 ? 18.96906 10.72771 -11.61949 1.000 20.45650 C ? C ? 38 1 + ATOM 2690 C . CYS B 38 ? 19.54546 9.72083 -10.63419 1.000 22.59534 C ? C ? 38 1 + ATOM 2691 O . CYS B 38 ? 19.57538 9.97764 -9.42594 1.000 20.63888 O ? C ? 38 1 + ATOM 2692 CB . CYS B 38 ? 20.09586 11.48114 -12.34517 1.000 18.39420 C ? C ? 38 1 + ATOM 2693 SG . CYS B 38 ? 21.40805 12.08057 -11.27179 1.000 30.38227 S ? C ? 38 1 + ATOM 2694 N . PRO B 39 ? 20.00429 8.56500 -11.11637 1.000 20.73626 N ? C ? 39 1 + ATOM 2695 CA . PRO B 39 ? 20.63246 7.59279 -10.21374 1.000 22.97915 C ? C ? 39 1 + ATOM 2696 C . PRO B 39 ? 21.87963 8.17631 -9.56577 1.000 26.21839 C ? C ? 39 1 + ATOM 2697 O . PRO B 39 ? 22.67172 8.87258 -10.20639 1.000 22.73500 O ? C ? 39 1 + ATOM 2698 CB . PRO B 39 ? 20.97316 6.41763 -11.13719 1.000 17.28994 C ? C ? 39 1 + ATOM 2699 CG . PRO B 39 ? 20.05161 6.57122 -12.30426 1.000 17.61614 C ? C ? 39 1 + ATOM 2700 CD . PRO B 39 ? 19.89506 8.04828 -12.49133 1.000 21.54819 C ? C ? 39 1 + ATOM 2701 N . ARG B 40 ? 22.04818 7.88324 -8.27605 1.000 22.39515 N ? C ? 40 1 + ATOM 2702 CA . ARG B 40 ? 23.13571 8.48654 -7.51872 1.000 22.89036 C ? C ? 40 1 + ATOM 2703 C . ARG B 40 ? 24.50376 7.96016 -7.93362 1.000 29.72513 C ? C ? 40 1 + ATOM 2704 O . ARG B 40 ? 25.51297 8.61649 -7.65527 1.000 20.01506 O ? C ? 40 1 + ATOM 2705 CB . ARG B 40 ? 22.92375 8.26281 -6.02057 1.000 23.46498 C ? C ? 40 1 + ATOM 2706 CG . ARG B 40 ? 23.10900 6.82999 -5.55167 1.000 21.80027 C ? C ? 40 1 + ATOM 2707 CD . ARG B 40 ? 23.04216 6.76228 -4.03503 1.000 21.59983 C ? C ? 40 1 + ATOM 2708 NE . ARG B 40 ? 23.11802 5.39594 -3.53482 1.000 18.39927 N ? C ? 40 1 + ATOM 2709 CZ . ARG B 40 ? 23.05431 5.06788 -2.25134 1.000 30.01480 C ? C ? 40 1 + ATOM 2710 NH1 . ARG B 40 ? 22.91177 5.98809 -1.30908 1.000 25.32176 N ? C ? 40 1 + ATOM 2711 NH2 . ARG B 40 ? 23.14058 3.78575 -1.90368 1.000 19.64523 N ? C ? 40 1 + ATOM 2712 N . HIS B 41 ? 24.56980 6.80461 -8.59740 1.000 22.66240 N ? C ? 41 1 + ATOM 2713 CA . HIS B 41 ? 25.85970 6.26714 -9.01387 1.000 24.08716 C ? C ? 41 1 + ATOM 2714 C . HIS B 41 ? 26.45601 7.01496 -10.20003 1.000 29.12869 C ? C ? 41 1 + ATOM 2715 O . HIS B 41 ? 27.51628 6.61504 -10.69320 1.000 24.24176 O ? C ? 41 1 + ATOM 2716 CB . HIS B 41 ? 25.75713 4.76418 -9.32031 1.000 28.60153 C ? C ? 41 1 + ATOM 2717 CG . HIS B 41 ? 24.89537 4.42096 -10.49720 1.000 27.94142 C ? C ? 41 1 + ATOM 2718 ND1 . HIS B 41 ? 25.36792 4.42105 -11.79193 1.000 31.69794 N ? C ? 41 1 + ATOM 2719 CD2 . HIS B 41 ? 23.60284 4.02339 -10.56993 1.000 28.33181 C ? C ? 41 1 + ATOM 2720 CE1 . HIS B 41 ? 24.39866 4.05756 -12.61343 1.000 28.13045 C ? C ? 41 1 + ATOM 2721 NE2 . HIS B 41 ? 23.31772 3.80809 -11.89688 1.000 28.56099 N ? C ? 41 1 + ATOM 2722 N . VAL B 42 ? 25.81352 8.09507 -10.65472 1.000 22.34153 N ? C ? 42 1 + ATOM 2723 CA . VAL B 42 ? 26.44799 8.98956 -11.61354 1.000 26.33419 C ? C ? 42 1 + ATOM 2724 C . VAL B 42 ? 27.73140 9.59116 -11.04282 1.000 29.82236 C ? C ? 42 1 + ATOM 2725 O . VAL B 42 ? 28.62214 9.98431 -11.80367 1.000 31.81493 O ? C ? 42 1 + ATOM 2726 CB . VAL B 42 ? 25.45067 10.08842 -12.05321 1.000 21.60378 C ? C ? 42 1 + ATOM 2727 CG1 . VAL B 42 ? 25.11068 11.01047 -10.89318 1.000 26.16108 C ? C ? 42 1 + ATOM 2728 CG2 . VAL B 42 ? 25.99401 10.88388 -13.23609 1.000 29.79879 C ? C ? 42 1 + ATOM 2729 N . ILE B 43 ? 27.86165 9.65376 -9.71091 1.000 25.67073 N ? C ? 43 1 + ATOM 2730 CA . ILE B 43 ? 29.05666 10.21629 -9.08520 1.000 33.42845 C ? C ? 43 1 + ATOM 2731 C . ILE B 43 ? 30.16771 9.19063 -8.89918 1.000 30.94939 C ? C ? 43 1 + ATOM 2732 O . ILE B 43 ? 31.22756 9.53263 -8.35688 1.000 33.47824 O ? C ? 43 1 + ATOM 2733 CB . ILE B 43 ? 28.73428 10.84770 -7.71298 1.000 31.53184 C ? C ? 43 1 + ATOM 2734 CG1 . ILE B 43 ? 28.36870 9.75858 -6.69779 1.000 29.66511 C ? C ? 43 1 + ATOM 2735 CG2 . ILE B 43 ? 27.62249 11.88116 -7.84356 1.000 20.82459 C ? C ? 43 1 + ATOM 2736 CD1 . ILE B 43 ? 27.98766 10.28969 -5.32925 1.000 26.94138 C ? C ? 43 1 + ATOM 2737 N . CYS B 44 ? 29.96562 7.94853 -9.32873 1.000 29.95381 N ? C ? 44 1 + ATOM 2738 CA . CYS B 44 ? 30.95291 6.89440 -9.13494 1.000 30.55879 C ? C ? 44 1 + ATOM 2739 C . CYS B 44 ? 31.89482 6.79626 -10.32483 1.000 30.68236 C ? C ? 44 1 + ATOM 2740 O . CYS B 44 ? 31.48485 6.97752 -11.47412 1.000 41.84031 O ? C ? 44 1 + ATOM 2741 CB . CYS B 44 ? 30.27086 5.54031 -8.93071 1.000 38.55864 C ? C ? 44 1 + ATOM 2742 SG . CYS B 44 ? 29.45632 5.31745 -7.35249 1.000 39.08838 S ? C ? 44 1 + ATOM 2743 N . THR B 45 ? 33.15885 6.49491 -10.03835 1.000 43.03764 N ? C ? 45 1 + ATOM 2744 CA . THR B 45 ? 34.09808 6.05958 -11.05601 1.000 43.35790 C ? C ? 45 1 + ATOM 2745 C . THR B 45 ? 33.99785 4.54248 -11.19820 1.000 45.50620 C ? C ? 45 1 + ATOM 2746 O . THR B 45 ? 33.16816 3.88965 -10.56176 1.000 48.38067 O ? C ? 45 1 + ATOM 2747 CB . THR B 45 ? 35.52108 6.48691 -10.70117 1.000 42.08318 C ? C ? 45 1 + ATOM 2748 OG1 . THR B 45 ? 36.03641 5.62257 -9.68329 1.000 51.69601 O ? C ? 45 1 + ATOM 2749 CG2 . THR B 45 ? 35.53321 7.91617 -10.17839 1.000 47.43877 C ? C ? 45 1 + ATOM 2750 N . SER B 46 ? 34.85656 3.96529 -12.03987 1.000 53.95127 N ? C ? 46 1 + ATOM 2751 CA . SER B 46 ? 34.83673 2.51548 -12.21231 1.000 58.44374 C ? C ? 46 1 + ATOM 2752 C . SER B 46 ? 35.28251 1.80195 -10.93972 1.000 58.58685 C ? C ? 46 1 + ATOM 2753 O . SER B 46 ? 34.71237 0.76918 -10.56702 1.000 46.25085 O ? C ? 46 1 + ATOM 2754 CB . SER B 46 ? 35.71606 2.11372 -13.39681 1.000 63.74512 C ? C ? 46 1 + ATOM 2755 OG . SER B 46 ? 35.17444 2.60076 -14.61416 1.000 68.08657 O ? C ? 46 1 + ATOM 2756 N . GLU B 47 ? 36.29307 2.34504 -10.25404 1.000 55.33059 N ? C ? 47 1 + ATOM 2757 CA . GLU B 47 ? 36.76099 1.74626 -9.00742 1.000 56.44119 C ? C ? 47 1 + ATOM 2758 C . GLU B 47 ? 35.74351 1.90463 -7.88249 1.000 57.08905 C ? C ? 47 1 + ATOM 2759 O . GLU B 47 ? 35.69766 1.07334 -6.96820 1.000 59.68960 O ? C ? 47 1 + ATOM 2760 CB . GLU B 47 ? 38.09290 2.37364 -8.59794 1.000 49.11082 C ? C ? 47 1 + ATOM 2761 CG . GLU B 47 ? 38.91487 1.53777 -7.62274 1.000 69.82010 C ? C ? 47 1 + ATOM 2762 CD . GLU B 47 ? 39.80472 0.52392 -8.32068 1.000 80.49519 C ? C ? 47 1 + ATOM 2763 OE1 . GLU B 47 ? 39.27259 -0.42037 -8.94352 1.000 70.35275 O ? C ? 47 1 + ATOM 2764 OE2 . GLU B 47 ? 41.04221 0.67677 -8.24990 1.000 67.14230 O ? C ? 47 1 + ATOM 2765 N . ASP B 48 ? 34.92712 2.96032 -7.92582 1.000 48.29755 N ? C ? 48 1 + ATOM 2766 CA . ASP B 48 ? 34.00115 3.22379 -6.82869 1.000 48.82960 C ? C ? 48 1 + ATOM 2767 C . ASP B 48 ? 32.86611 2.21055 -6.78269 1.000 44.91109 C ? C ? 48 1 + ATOM 2768 O . ASP B 48 ? 32.37741 1.87827 -5.69687 1.000 36.57153 O ? C ? 48 1 + ATOM 2769 CB . ASP B 48 ? 33.43685 4.63902 -6.94973 1.000 36.95018 C ? C ? 48 1 + ATOM 2770 CG . ASP B 48 ? 34.50241 5.70008 -6.79466 1.000 49.45385 C ? C ? 48 1 + ATOM 2771 OD1 . ASP B 48 ? 35.53808 5.39851 -6.16454 1.000 50.31824 O ? C ? 48 1 + ATOM 2772 OD2 . ASP B 48 ? 34.30806 6.82866 -7.29768 1.000 44.11685 O ? C ? 48 1 + ATOM 2773 N . MET B 49 ? 32.44850 1.69917 -7.94097 1.000 48.13487 N ? C ? 49 1 + ATOM 2774 CA . MET B 49 ? 31.24353 0.88372 -8.01721 1.000 48.50311 C ? C ? 49 1 + ATOM 2775 C . MET B 49 ? 31.36933 -0.43527 -7.26452 1.000 40.82381 C ? C ? 49 1 + ATOM 2776 O . MET B 49 ? 30.34289 -1.04457 -6.94422 1.000 32.24010 O ? C ? 49 1 + ATOM 2777 CB . MET B 49 ? 30.89270 0.62768 -9.48317 1.000 48.97124 C ? C ? 49 1 + ATOM 2778 CG . MET B 49 ? 30.83329 1.89858 -10.31521 1.000 48.26109 C ? C ? 49 1 + ATOM 2779 SD . MET B 49 ? 29.39399 1.96692 -11.39855 1.000 68.86166 S ? C ? 49 1 + ATOM 2780 CE . MET B 49 ? 29.58372 3.59462 -12.13150 1.000 48.95147 C ? C ? 49 1 + ATOM 2781 N . LEU B 50 ? 32.59259 -0.88199 -6.96340 1.000 38.91286 N ? C ? 50 1 + ATOM 2782 CA . LEU B 50 ? 32.76580 -2.16135 -6.28055 1.000 39.56001 C ? C ? 50 1 + ATOM 2783 C . LEU B 50 ? 32.28370 -2.08567 -4.83520 1.000 45.80776 C ? C ? 50 1 + ATOM 2784 O . LEU B 50 ? 31.55158 -2.96574 -4.36929 1.000 40.37430 O ? C ? 50 1 + ATOM 2785 CB . LEU B 50 ? 34.23037 -2.59702 -6.34931 1.000 44.52220 C ? C ? 50 1 + ATOM 2786 CG . LEU B 50 ? 34.54455 -4.08613 -6.15582 1.000 57.59548 C ? C ? 50 1 + ATOM 2787 CD1 . LEU B 50 ? 34.66523 -4.46170 -4.67853 1.000 57.33901 C ? C ? 50 1 + ATOM 2788 CD2 . LEU B 50 ? 33.49659 -4.95192 -6.85581 1.000 44.76509 C ? C ? 50 1 + ATOM 2789 N . ASN B 51 ? 32.68361 -1.04344 -4.10941 1.000 42.67935 N ? C ? 51 1 + ATOM 2790 CA . ASN B 51 ? 32.25690 -0.84855 -2.72237 1.000 36.18127 C ? C ? 51 1 + ATOM 2791 C . ASN B 51 ? 32.12940 0.64424 -2.45125 1.000 39.00463 C ? C ? 51 1 + ATOM 2792 O . ASN B 51 ? 32.98595 1.25579 -1.80336 1.000 36.97338 O ? C ? 51 1 + ATOM 2793 CB . ASN B 51 ? 33.23788 -1.50275 -1.74813 1.000 45.01346 C ? C ? 51 1 + ATOM 2794 CG . ASN B 51 ? 32.80936 -1.35615 -0.29932 1.000 49.46221 C ? C ? 51 1 + ATOM 2795 OD1 . ASN B 51 ? 31.63164 -1.14448 -0.00580 1.000 49.84853 O ? C ? 51 1 + ATOM 2796 ND2 . ASN B 51 ? 33.76738 -1.46540 0.61516 1.000 48.17601 N ? C ? 51 1 + ATOM 2797 N . PRO B 52 ? 31.05273 1.26560 -2.93020 1.000 41.47559 N ? C ? 52 1 + ATOM 2798 CA . PRO B 52 ? 30.94453 2.72703 -2.84154 1.000 37.52941 C ? C ? 52 1 + ATOM 2799 C . PRO B 52 ? 30.41886 3.19239 -1.49224 1.000 31.34874 C ? C ? 52 1 + ATOM 2800 O . PRO B 52 ? 29.47948 2.62150 -0.93294 1.000 32.19979 O ? C ? 52 1 + ATOM 2801 CB . PRO B 52 ? 29.95487 3.06760 -3.96288 1.000 33.86237 C ? C ? 52 1 + ATOM 2802 CG . PRO B 52 ? 29.06758 1.86046 -4.03631 1.000 32.75717 C ? C ? 52 1 + ATOM 2803 CD . PRO B 52 ? 29.92085 0.66706 -3.65972 1.000 35.64212 C ? C ? 52 1 + ATOM 2804 N . ASN B 53 ? 31.04549 4.24409 -0.97014 1.000 26.68426 N ? C ? 53 1 + ATOM 2805 CA . ASN B 53 ? 30.53119 4.98886 0.17829 1.000 27.26580 C ? C ? 53 1 + ATOM 2806 C . ASN B 53 ? 29.90185 6.25628 -0.39256 1.000 26.17299 C ? C ? 53 1 + ATOM 2807 O . ASN B 53 ? 30.56519 7.28148 -0.54766 1.000 25.32485 O ? C ? 53 1 + ATOM 2808 CB . ASN B 53 ? 31.64392 5.29422 1.17537 1.000 27.93470 C ? C ? 53 1 + ATOM 2809 CG . ASN B 53 ? 31.12249 5.87000 2.48488 1.000 27.95450 C ? C ? 53 1 + ATOM 2810 OD1 . ASN B 53 ? 30.21346 6.70074 2.49974 1.000 32.25991 O ? C ? 53 1 + ATOM 2811 ND2 . ASN B 53 ? 31.70104 5.42528 3.59468 1.000 31.40537 N ? C ? 53 1 + ATOM 2812 N . TYR B 54 ? 28.60530 6.17672 -0.71506 1.000 24.20935 N ? C ? 54 1 + ATOM 2813 CA . TYR B 54 ? 27.94978 7.26261 -1.44144 1.000 23.91668 C ? C ? 54 1 + ATOM 2814 C . TYR B 54 ? 27.91479 8.55634 -0.64178 1.000 24.76441 C ? C ? 54 1 + ATOM 2815 O . TYR B 54 ? 27.95071 9.64341 -1.22969 1.000 26.26459 O ? C ? 54 1 + ATOM 2816 CB . TYR B 54 ? 26.53278 6.85934 -1.83815 1.000 21.19840 C ? C ? 54 1 + ATOM 2817 CG . TYR B 54 ? 26.48733 5.93372 -3.02633 1.000 24.74432 C ? C ? 54 1 + ATOM 2818 CD1 . TYR B 54 ? 26.67751 6.41580 -4.31122 1.000 23.44784 C ? C ? 54 1 + ATOM 2819 CD2 . TYR B 54 ? 26.25620 4.57850 -2.86371 1.000 28.75617 C ? C ? 54 1 + ATOM 2820 CE1 . TYR B 54 ? 26.63276 5.57335 -5.40167 1.000 28.17146 C ? C ? 54 1 + ATOM 2821 CE2 . TYR B 54 ? 26.20660 3.72873 -3.94681 1.000 28.41427 C ? C ? 54 1 + ATOM 2822 CZ . TYR B 54 ? 26.39882 4.22915 -5.21420 1.000 29.61832 C ? C ? 54 1 + ATOM 2823 OH . TYR B 54 ? 26.35270 3.38081 -6.29853 1.000 28.24069 O ? C ? 54 1 + ATOM 2824 N . GLU B 55 ? 27.82692 8.46993 0.68679 1.000 23.24532 N ? C ? 55 1 + ATOM 2825 CA . GLU B 55 ? 27.92046 9.67835 1.49995 1.000 29.37202 C ? C ? 55 1 + ATOM 2826 C . GLU B 55 ? 29.26386 10.36484 1.29022 1.000 26.39060 C ? C ? 55 1 + ATOM 2827 O . GLU B 55 ? 29.32002 11.56886 1.01925 1.000 32.16927 O ? C ? 55 1 + ATOM 2828 CB . GLU B 55 ? 27.70185 9.35102 2.97847 1.000 24.53679 C ? C ? 55 1 + ATOM 2829 CG . GLU B 55 ? 26.26763 8.96818 3.33050 1.000 30.40048 C ? C ? 55 1 + ATOM 2830 CD . GLU B 55 ? 25.89823 7.56384 2.87085 1.000 54.84697 C ? C ? 55 1 + ATOM 2831 OE1 . GLU B 55 ? 26.82073 6.76552 2.58672 1.000 40.98479 O ? C ? 55 1 + ATOM 2832 OE2 . GLU B 55 ? 24.68598 7.25947 2.79510 1.000 59.25094 O ? C ? 55 1 + ATOM 2833 N . ASP B 56 ? 30.35871 9.60248 1.37984 1.000 25.79547 N ? C ? 56 1 + ATOM 2834 CA . ASP B 56 ? 31.68953 10.17904 1.19980 1.000 30.18326 C ? C ? 56 1 + ATOM 2835 C . ASP B 56 ? 31.88163 10.69843 -0.22051 1.000 29.16316 C ? C ? 56 1 + ATOM 2836 O . ASP B 56 ? 32.39334 11.80564 -0.42475 1.000 35.07013 O ? C ? 56 1 + ATOM 2837 CB . ASP B 56 ? 32.76575 9.14418 1.53915 1.000 35.91408 C ? C ? 56 1 + ATOM 2838 CG . ASP B 56 ? 32.96161 8.96633 3.03360 1.000 34.40939 C ? C ? 56 1 + ATOM 2839 OD1 . ASP B 56 ? 32.36591 9.73899 3.81495 1.000 32.26981 O ? C ? 56 1 + ATOM 2840 OD2 . ASP B 56 ? 33.71796 8.05053 3.42452 1.000 41.24312 O ? C ? 56 1 + ATOM 2841 N . LEU B 57 ? 31.47910 9.90673 -1.21745 1.000 26.58743 N ? C ? 57 1 + ATOM 2842 CA . LEU B 57 ? 31.67836 10.30085 -2.60927 1.000 27.51421 C ? C ? 57 1 + ATOM 2843 C . LEU B 57 ? 30.93575 11.58881 -2.94066 1.000 27.67377 C ? C ? 57 1 + ATOM 2844 O . LEU B 57 ? 31.46974 12.45857 -3.63870 1.000 31.91424 O ? C ? 57 1 + ATOM 2845 CB . LEU B 57 ? 31.22740 9.17878 -3.54216 1.000 27.56585 C ? C ? 57 1 + ATOM 2846 CG . LEU B 57 ? 31.98716 7.85698 -3.44984 1.000 34.44661 C ? C ? 57 1 + ATOM 2847 CD1 . LEU B 57 ? 31.43570 6.85735 -4.46120 1.000 25.60301 C ? C ? 57 1 + ATOM 2848 CD2 . LEU B 57 ? 33.48009 8.08430 -3.65247 1.000 27.97061 C ? C ? 57 1 + ATOM 2849 N . LEU B 58 ? 29.70022 11.72812 -2.45644 1.000 23.60181 N ? C ? 58 1 + ATOM 2850 CA . LEU B 58 ? 28.92516 12.92560 -2.76181 1.000 27.05721 C ? C ? 58 1 + ATOM 2851 C . LEU B 58 ? 29.49267 14.15720 -2.06908 1.000 25.46930 C ? C ? 58 1 + ATOM 2852 O . LEU B 58 ? 29.34878 15.27325 -2.57782 1.000 28.63256 O ? C ? 58 1 + ATOM 2853 CB . LEU B 58 ? 27.46296 12.71499 -2.37398 1.000 24.16770 C ? C ? 58 1 + ATOM 2854 CG . LEU B 58 ? 26.51031 13.88052 -2.64012 1.000 28.88209 C ? C ? 58 1 + ATOM 2855 CD1 . LEU B 58 ? 26.49381 14.24260 -4.11763 1.000 21.70708 C ? C ? 58 1 + ATOM 2856 CD2 . LEU B 58 ? 25.11138 13.56116 -2.14564 1.000 23.28365 C ? C ? 58 1 + ATOM 2857 N . ILE B 59 ? 30.15038 13.97193 -0.92443 1.000 25.89660 N ? C ? 59 1 + ATOM 2858 CA . ILE B 59 ? 30.75021 15.08859 -0.20083 1.000 34.03751 C ? C ? 59 1 + ATOM 2859 C . ILE B 59 ? 31.89937 15.70292 -0.99409 1.000 33.15254 C ? C ? 59 1 + ATOM 2860 O . ILE B 59 ? 32.14628 16.91346 -0.91120 1.000 36.72566 O ? C ? 59 1 + ATOM 2861 CB . ILE B 59 ? 31.19265 14.60676 1.19567 1.000 36.65667 C ? C ? 59 1 + ATOM 2862 CG1 . ILE B 59 ? 29.96776 14.47547 2.10678 1.000 29.89765 C ? C ? 59 1 + ATOM 2863 CG2 . ILE B 59 ? 32.24646 15.52411 1.80875 1.000 28.75408 C ? C ? 59 1 + ATOM 2864 CD1 . ILE B 59 ? 30.26929 13.86826 3.44529 1.000 33.75924 C ? C ? 59 1 + ATOM 2865 N . ARG B 60 ? 32.60941 14.89972 -1.78257 1.000 33.22937 N ? C ? 60 1 + ATOM 2866 CA . ARG B 60 ? 33.67026 15.42755 -2.63107 1.000 38.07755 C ? C ? 60 1 + ATOM 2867 C . ARG B 60 ? 33.14133 16.17288 -3.85165 1.000 35.79498 C ? C ? 60 1 + ATOM 2868 O . ARG B 60 ? 33.94173 16.74752 -4.59906 1.000 30.49500 O ? C ? 60 1 + ATOM 2869 CB . ARG B 60 ? 34.59536 14.29389 -3.08414 1.000 37.49288 C ? C ? 60 1 + ATOM 2870 CG . ARG B 60 ? 35.14358 13.44882 -1.94920 1.000 51.28652 C ? C ? 60 1 + ATOM 2871 CD . ARG B 60 ? 36.26737 12.54013 -2.42396 1.000 55.41500 C ? C ? 60 1 + ATOM 2872 NE . ARG B 60 ? 35.92670 11.12453 -2.32935 1.000 68.86799 N ? C ? 60 1 + ATOM 2873 CZ . ARG B 60 ? 36.00788 10.40403 -1.21781 1.000 58.26539 C ? C ? 60 1 + ATOM 2874 NH1 . ARG B 60 ? 36.38148 10.94621 -0.06817 1.000 40.59432 N ? C ? 60 1 + ATOM 2875 NH2 . ARG B 60 ? 35.70435 9.10751 -1.26070 1.000 46.09701 N ? C ? 60 1 + ATOM 2876 N . LYS B 61 ? 31.82872 16.17737 -4.07125 1.000 31.30876 N ? C ? 61 1 + ATOM 2877 CA . LYS B 61 ? 31.22660 16.81279 -5.23370 1.000 31.20209 C ? C ? 61 1 + ATOM 2878 C . LYS B 61 ? 30.58193 18.13780 -4.84799 1.000 37.94071 C ? C ? 61 1 + ATOM 2879 O . LYS B 61 ? 29.93318 18.24712 -3.80270 1.000 34.03334 O ? C ? 61 1 + ATOM 2880 CB . LYS B 61 ? 30.18246 15.89870 -5.87501 1.000 25.45720 C ? C ? 61 1 + ATOM 2881 CG . LYS B 61 ? 30.74346 14.58136 -6.36828 1.000 31.19571 C ? C ? 61 1 + ATOM 2882 CD . LYS B 61 ? 31.72692 14.80380 -7.49880 1.000 30.77516 C ? C ? 61 1 + ATOM 2883 CE . LYS B 61 ? 32.26448 13.48787 -8.01696 1.000 26.19998 C ? C ? 61 1 + ATOM 2884 NZ . LYS B 61 ? 33.15556 13.69918 -9.18432 1.000 43.36216 N ? C ? 61 1 + ATOM 2885 N . SER B 62 ? 30.77466 19.14007 -5.70100 1.000 35.34559 N ? C ? 62 1 + ATOM 2886 CA . SER B 62 ? 30.15236 20.45034 -5.59243 1.000 34.02049 C ? C ? 62 1 + ATOM 2887 C . SER B 62 ? 29.10871 20.60500 -6.69276 1.000 30.99909 C ? C ? 62 1 + ATOM 2888 O . SER B 62 ? 28.98808 19.76040 -7.58460 1.000 28.57609 O ? C ? 62 1 + ATOM 2889 CB . SER B 62 ? 31.20708 21.56153 -5.68360 1.000 31.96151 C ? C ? 62 1 + ATOM 2890 OG . SER B 62 ? 32.13431 21.48258 -4.61451 1.000 35.79933 O ? C ? 62 1 + ATOM 2891 N . ASN B 63 ? 28.34764 21.70349 -6.62131 1.000 31.81479 N ? C ? 63 1 + ATOM 2892 CA . ASN B 63 ? 27.29406 21.93822 -7.60706 1.000 30.74422 C ? C ? 63 1 + ATOM 2893 C . ASN B 63 ? 27.85681 21.98617 -9.02272 1.000 31.59684 C ? C ? 63 1 + ATOM 2894 O . ASN B 63 ? 27.26398 21.42727 -9.95179 1.000 37.84009 O ? C ? 63 1 + ATOM 2895 CB . ASN B 63 ? 26.54520 23.23483 -7.29142 1.000 30.25943 C ? C ? 63 1 + ATOM 2896 CG . ASN B 63 ? 25.61456 23.10208 -6.10006 1.000 32.88333 C ? C ? 63 1 + ATOM 2897 OD1 . ASN B 63 ? 25.06523 22.03161 -5.83964 1.000 29.33872 O ? C ? 63 1 + ATOM 2898 ND2 . ASN B 63 ? 25.42990 24.19647 -5.37176 1.000 27.60142 N ? C ? 63 1 + ATOM 2899 N . HIS B 64 ? 29.00607 22.63481 -9.20570 1.000 29.26140 N ? C ? 64 1 + ATOM 2900 CA . HIS B 64 ? 29.59391 22.79452 -10.53065 1.000 29.80209 C ? C ? 64 1 + ATOM 2901 C . HIS B 64 ? 30.23176 21.51881 -11.06572 1.000 33.45933 C ? C ? 64 1 + ATOM 2902 O . HIS B 64 ? 30.70132 21.52061 -12.20894 1.000 34.78564 O ? C ? 64 1 + ATOM 2903 CB . HIS B 64 ? 30.63401 23.92089 -10.51967 1.000 32.00658 C ? C ? 64 1 + ATOM 2904 CG . HIS B 64 ? 31.84286 23.62421 -9.68836 1.000 34.34285 C ? C ? 64 1 + ATOM 2905 ND1 . HIS B 64 ? 31.95445 24.01691 -8.37220 1.000 43.08375 N ? C ? 64 1 + ATOM 2906 CD2 . HIS B 64 ? 32.99521 22.97827 -9.98708 1.000 34.88183 C ? C ? 64 1 + ATOM 2907 CE1 . HIS B 64 ? 33.12159 23.62270 -7.89473 1.000 42.98848 C ? C ? 64 1 + ATOM 2908 NE2 . HIS B 64 ? 33.77240 22.99002 -8.85428 1.000 35.55967 N ? C ? 64 1 + ATOM 2909 N . ASN B 65 ? 30.27590 20.44181 -10.27659 1.000 35.08747 N ? C ? 65 1 + ATOM 2910 CA . ASN B 65 ? 30.73706 19.15258 -10.77990 1.000 31.31325 C ? C ? 65 1 + ATOM 2911 C . ASN B 65 ? 29.66407 18.39963 -11.55577 1.000 34.34171 C ? C ? 65 1 + ATOM 2912 O . ASN B 65 ? 29.94886 17.31803 -12.08206 1.000 37.51176 O ? C ? 65 1 + ATOM 2913 CB . ASN B 65 ? 31.22667 18.26554 -9.63186 1.000 29.40977 C ? C ? 65 1 + ATOM 2914 CG . ASN B 65 ? 32.47509 18.80052 -8.97249 1.000 36.14693 C ? C ? 65 1 + ATOM 2915 OD1 . ASN B 65 ? 32.52362 18.96642 -7.75378 1.000 32.49621 O ? C ? 65 1 + ATOM 2916 ND2 . ASN B 65 ? 33.49533 19.07953 -9.77560 1.000 40.47125 N ? C ? 65 1 + ATOM 2917 N . PHE B 66 ? 28.44661 18.92960 -11.63123 1.000 35.63675 N ? C ? 66 1 + ATOM 2918 CA . PHE B 66 ? 27.34353 18.28554 -12.33348 1.000 37.19927 C ? C ? 66 1 + ATOM 2919 C . PHE B 66 ? 27.00653 19.09942 -13.57560 1.000 37.27258 C ? C ? 66 1 + ATOM 2920 O . PHE B 66 ? 26.72195 20.29807 -13.47851 1.000 36.84773 O ? C ? 66 1 + ATOM 2921 CB . PHE B 66 ? 26.11904 18.15202 -11.42791 1.000 31.46306 C ? C ? 66 1 + ATOM 2922 CG . PHE B 66 ? 26.35013 17.29525 -10.21441 1.000 32.26571 C ? C ? 66 1 + ATOM 2923 CD1 . PHE B 66 ? 26.33624 15.91324 -10.31457 1.000 37.50729 C ? C ? 66 1 + ATOM 2924 CD2 . PHE B 66 ? 26.56886 17.86947 -8.97286 1.000 30.23513 C ? C ? 66 1 + ATOM 2925 CE1 . PHE B 66 ? 26.54304 15.11737 -9.19941 1.000 34.40783 C ? C ? 66 1 + ATOM 2926 CE2 . PHE B 66 ? 26.77540 17.08163 -7.85402 1.000 36.08669 C ? C ? 66 1 + ATOM 2927 CZ . PHE B 66 ? 26.76252 15.70176 -7.96767 1.000 38.33197 C ? C ? 66 1 + ATOM 2928 N . LEU B 67 ? 27.04715 18.44973 -14.73553 1.000 36.57240 N ? C ? 67 1 + ATOM 2929 CA . LEU B 67 ? 26.72276 19.07204 -16.01415 1.000 36.15142 C ? C ? 67 1 + ATOM 2930 C . LEU B 67 ? 25.37908 18.52420 -16.47854 1.000 39.58410 C ? C ? 67 1 + ATOM 2931 O . LEU B 67 ? 25.28660 17.36246 -16.89062 1.000 37.96594 O ? C ? 67 1 + ATOM 2932 CB . LEU B 67 ? 27.81602 18.79916 -17.04452 1.000 40.64845 C ? C ? 67 1 + ATOM 2933 CG . LEU B 67 ? 28.81137 19.92513 -17.32894 1.000 56.39109 C ? C ? 67 1 + ATOM 2934 CD1 . LEU B 67 ? 28.12917 21.05752 -18.08699 1.000 60.71269 C ? C ? 67 1 + ATOM 2935 CD2 . LEU B 67 ? 29.44261 20.43639 -16.03845 1.000 54.23591 C ? C ? 67 1 + ATOM 2936 N . VAL B 68 ? 24.33991 19.35246 -16.39933 1.000 29.97602 N ? C ? 68 1 + ATOM 2937 CA . VAL B 68 ? 22.99727 18.98539 -16.83341 1.000 29.08566 C ? C ? 68 1 + ATOM 2938 C . VAL B 68 ? 22.70771 19.68895 -18.15082 1.000 35.26581 C ? C ? 68 1 + ATOM 2939 O . VAL B 68 ? 23.03838 20.86819 -18.32157 1.000 33.92841 O ? C ? 68 1 + ATOM 2940 CB . VAL B 68 ? 21.93543 19.34341 -15.77605 1.000 32.44983 C ? C ? 68 1 + ATOM 2941 CG1 . VAL B 68 ? 20.58693 18.74632 -16.15584 1.000 25.58944 C ? C ? 68 1 + ATOM 2942 CG2 . VAL B 68 ? 22.37202 18.86413 -14.40552 1.000 27.26898 C ? C ? 68 1 + ATOM 2943 N . GLN B 69 ? 22.08438 18.96603 -19.07998 1.000 30.37088 N ? C ? 69 1 + ATOM 2944 CA . GLN B 69 ? 21.81752 19.48530 -20.41633 1.000 38.10557 C ? C ? 69 1 + ATOM 2945 C . GLN B 69 ? 20.45188 19.00508 -20.88134 1.000 32.49863 C ? C ? 69 1 + ATOM 2946 O . GLN B 69 ? 20.23775 17.79912 -21.04133 1.000 29.73337 O ? C ? 69 1 + ATOM 2947 CB . GLN B 69 ? 22.90341 19.03778 -21.39475 1.000 39.66461 C ? C ? 69 1 + ATOM 2948 CG . GLN B 69 ? 23.35016 20.10301 -22.36357 1.000 42.67706 C ? C ? 69 1 + ATOM 2949 CD . GLN B 69 ? 24.67914 19.75640 -22.98915 1.000 53.38562 C ? C ? 69 1 + ATOM 2950 OE1 . GLN B 69 ? 25.23586 18.69066 -22.72723 1.000 52.01824 O ? C ? 69 1 + ATOM 2951 NE2 . GLN B 69 ? 25.20200 20.65443 -23.81414 1.000 62.87430 N ? C ? 69 1 + ATOM 2952 N . ALA B 70 ? 19.53491 19.94643 -21.10157 1.000 34.22346 N ? C ? 70 1 + ATOM 2953 CA . ALA B 70 ? 18.20853 19.65156 -21.64481 1.000 38.03195 C ? C ? 70 1 + ATOM 2954 C . ALA B 70 ? 18.25771 19.95409 -23.13757 1.000 37.14004 C ? C ? 70 1 + ATOM 2955 O . ALA B 70 ? 18.03119 21.08344 -23.57073 1.000 40.88861 O ? C ? 70 1 + ATOM 2956 CB . ALA B 70 ? 17.13128 20.46206 -20.93694 1.000 33.03352 C ? C ? 70 1 + ATOM 2957 N . GLY B 71 ? 18.55141 18.92789 -23.92956 1.000 44.49248 N ? C ? 71 1 + ATOM 2958 CA . GLY B 71 ? 18.83996 19.13057 -25.33370 1.000 38.76743 C ? C ? 71 1 + ATOM 2959 C . GLY B 71 ? 20.13654 19.89229 -25.50210 1.000 46.38203 C ? C ? 71 1 + ATOM 2960 O . GLY B 71 ? 21.21773 19.35755 -25.24195 1.000 51.63552 O ? C ? 71 1 + ATOM 2961 N . ASN B 72 ? 20.04192 21.14951 -25.92516 1.000 46.10014 N ? C ? 72 1 + ATOM 2962 CA . ASN B 72 ? 21.19906 22.02834 -25.98866 1.000 49.21070 C ? C ? 72 1 + ATOM 2963 C . ASN B 72 ? 21.21742 23.06701 -24.87841 1.000 56.76673 C ? C ? 72 1 + ATOM 2964 O . ASN B 72 ? 22.25729 23.69856 -24.65965 1.000 48.86147 O ? C ? 72 1 + ATOM 2965 CB . ASN B 72 ? 21.25588 22.72937 -27.34807 1.000 52.28666 C ? C ? 72 1 + ATOM 2966 CG . ASN B 72 ? 22.07313 21.95748 -28.35801 1.000 65.08184 C ? C ? 72 1 + ATOM 2967 OD1 . ASN B 72 ? 21.57853 21.02896 -28.99934 1.000 64.42282 O ? C ? 72 1 + ATOM 2968 ND2 . ASN B 72 ? 23.34040 22.32988 -28.49671 1.000 67.13593 N ? C ? 72 1 + ATOM 2969 N . VAL B 73 ? 20.10083 23.25022 -24.17474 1.000 50.44450 N ? C ? 73 1 + ATOM 2970 CA . VAL B 73 ? 20.04668 24.19996 -23.07200 1.000 50.38860 C ? C ? 73 1 + ATOM 2971 C . VAL B 73 ? 20.87587 23.67268 -21.90842 1.000 50.55293 C ? C ? 73 1 + ATOM 2972 O . VAL B 73 ? 20.74987 22.50706 -21.50775 1.000 43.28921 O ? C ? 73 1 + ATOM 2973 CB . VAL B 73 ? 18.58856 24.45548 -22.65822 1.000 52.40441 C ? C ? 73 1 + ATOM 2974 CG1 . VAL B 73 ? 18.52200 25.15949 -21.30998 1.000 54.61348 C ? C ? 73 1 + ATOM 2975 CG2 . VAL B 73 ? 17.86940 25.27106 -23.72159 1.000 47.72200 C ? C ? 73 1 + ATOM 2976 N . GLN B 74 ? 21.73691 24.52901 -21.36658 1.000 40.83308 N ? C ? 74 1 + ATOM 2977 CA . GLN B 74 ? 22.56670 24.19682 -20.21736 1.000 41.22499 C ? C ? 74 1 + ATOM 2978 C . GLN B 74 ? 21.87246 24.66213 -18.94549 1.000 45.10899 C ? C ? 74 1 + ATOM 2979 O . GLN B 74 ? 21.53315 25.84312 -18.81459 1.000 54.93879 O ? C ? 74 1 + ATOM 2980 CB . GLN B 74 ? 23.94362 24.85166 -20.32992 1.000 49.64430 C ? C ? 74 1 + ATOM 2981 CG . GLN B 74 ? 25.09516 23.94096 -19.94705 1.000 57.34406 C ? C ? 74 1 + ATOM 2982 CD . GLN B 74 ? 25.36217 22.87970 -20.99818 1.000 65.67727 C ? C ? 74 1 + ATOM 2983 OE1 . GLN B 74 ? 25.20409 23.12263 -22.19719 1.000 67.25902 O ? C ? 74 1 + ATOM 2984 NE2 . GLN B 74 ? 25.76620 21.69367 -20.55391 1.000 62.24415 N ? C ? 74 1 + ATOM 2985 N . LEU B 75 ? 21.66390 23.73913 -18.01473 1.000 35.84093 N ? C ? 75 1 + ATOM 2986 CA . LEU B 75 ? 21.04236 24.05420 -16.73822 1.000 37.49156 C ? C ? 75 1 + ATOM 2987 C . LEU B 75 ? 22.11730 24.27593 -15.68286 1.000 45.37257 C ? C ? 75 1 + ATOM 2988 O . LEU B 75 ? 23.08104 23.50970 -15.58833 1.000 47.64461 O ? C ? 75 1 + ATOM 2989 CB . LEU B 75 ? 20.09461 22.93791 -16.29705 1.000 33.12708 C ? C ? 75 1 + ATOM 2990 CG . LEU B 75 ? 18.98619 22.56222 -17.28425 1.000 32.84236 C ? C ? 75 1 + ATOM 2991 CD1 . LEU B 75 ? 18.08529 21.47961 -16.70678 1.000 29.83812 C ? C ? 75 1 + ATOM 2992 CD2 . LEU B 75 ? 18.17809 23.78919 -17.66689 1.000 32.09089 C ? C ? 75 1 + ATOM 2993 N . ARG B 76 ? 21.95352 25.33448 -14.89796 1.000 37.93655 N ? C ? 76 1 + ATOM 2994 CA . ARG B 76 ? 22.89357 25.65408 -13.83411 1.000 35.59855 C ? C ? 76 1 + ATOM 2995 C . ARG B 76 ? 22.44604 24.95231 -12.55839 1.000 35.89648 C ? C ? 76 1 + ATOM 2996 O . ARG B 76 ? 21.30994 25.13338 -12.10910 1.000 36.71760 O ? C ? 76 1 + ATOM 2997 CB . ARG B 76 ? 22.98406 27.16483 -13.62768 1.000 31.45400 C ? C ? 76 1 + ATOM 2998 CG . ARG B 76 ? 24.13352 27.59516 -12.73173 1.000 42.16210 C ? C ? 76 1 + ATOM 2999 CD . ARG B 76 ? 24.26870 29.10654 -12.72437 1.000 41.54511 C ? C ? 76 1 + ATOM 3000 NE . ARG B 76 ? 24.50015 29.63925 -14.06251 1.000 48.26262 N ? C ? 76 1 + ATOM 3001 CZ . ARG B 76 ? 25.66653 30.09825 -14.49631 1.000 55.98820 C ? C ? 76 1 + ATOM 3002 NH1 . ARG B 76 ? 26.73705 30.10897 -13.71783 1.000 47.91619 N ? C ? 76 1 + ATOM 3003 NH2 . ARG B 76 ? 25.75909 30.56537 -15.73963 1.000 46.20338 N ? C ? 76 1 + ATOM 3004 N . VAL B 77 ? 23.32716 24.14304 -11.98417 1.000 33.21004 N ? C ? 77 1 + ATOM 3005 CA . VAL B 77 ? 23.00332 23.43582 -10.75166 1.000 28.36180 C ? C ? 77 1 + ATOM 3006 C . VAL B 77 ? 23.29532 24.35119 -9.57118 1.000 27.86437 C ? C ? 77 1 + ATOM 3007 O . VAL B 77 ? 24.43384 24.79406 -9.38247 1.000 28.09666 O ? C ? 77 1 + ATOM 3008 CB . VAL B 77 ? 23.79023 22.12484 -10.63887 1.000 32.49116 C ? C ? 77 1 + ATOM 3009 CG1 . VAL B 77 ? 23.35947 21.35641 -9.39093 1.000 25.12795 C ? C ? 77 1 + ATOM 3010 CG2 . VAL B 77 ? 23.60883 21.27877 -11.89523 1.000 31.83170 C ? C ? 77 1 + ATOM 3011 N . ILE B 78 ? 22.26576 24.63190 -8.77382 1.000 32.38015 N ? C ? 78 1 + ATOM 3012 CA . ILE B 78 ? 22.38029 25.50523 -7.61218 1.000 28.37624 C ? C ? 78 1 + ATOM 3013 C . ILE B 78 ? 22.21964 24.75212 -6.30243 1.000 29.38579 C ? C ? 78 1 + ATOM 3014 O . ILE B 78 ? 22.32028 25.36686 -5.22841 1.000 31.93024 O ? C ? 78 1 + ATOM 3015 CB . ILE B 78 ? 21.37199 26.66672 -7.68901 1.000 30.23933 C ? C ? 78 1 + ATOM 3016 CG1 . ILE B 78 ? 19.94335 26.13125 -7.60736 1.000 31.76110 C ? C ? 78 1 + ATOM 3017 CG2 . ILE B 78 ? 21.55977 27.45638 -8.97873 1.000 30.14710 C ? C ? 78 1 + ATOM 3018 CD1 . ILE B 78 ? 18.87589 27.19155 -7.76777 1.000 31.20747 C ? C ? 78 1 + ATOM 3019 N . GLY B 79 ? 21.97715 23.44357 -6.35058 1.000 30.44248 N ? C ? 79 1 + ATOM 3020 CA . GLY B 79 ? 21.84781 22.64181 -5.14776 1.000 30.33779 C ? C ? 79 1 + ATOM 3021 C . GLY B 79 ? 21.81008 21.15596 -5.44926 1.000 30.41639 C ? C ? 79 1 + ATOM 3022 O . GLY B 79 ? 21.38362 20.75755 -6.53739 1.000 33.57967 O ? C ? 79 1 + ATOM 3023 N . HIS B 80 ? 22.25033 20.32055 -4.50812 1.000 27.05820 N ? C ? 80 1 + ATOM 3024 CA . HIS B 80 ? 22.26232 18.87953 -4.72945 1.000 28.90247 C ? C ? 80 1 + ATOM 3025 C . HIS B 80 ? 22.02524 18.15487 -3.41595 1.000 30.07944 C ? C ? 80 1 + ATOM 3026 O . HIS B 80 ? 22.54409 18.55814 -2.37251 1.000 28.72681 O ? C ? 80 1 + ATOM 3027 CB . HIS B 80 ? 23.58136 18.40179 -5.34642 1.000 23.58244 C ? C ? 80 1 + ATOM 3028 CG . HIS B 80 ? 24.77290 18.59322 -4.46108 1.000 32.64012 C ? C ? 80 1 + ATOM 3029 ND1 . HIS B 80 ? 25.54263 19.73687 -4.48211 1.000 33.03393 N ? C ? 80 1 + ATOM 3030 CD2 . HIS B 80 ? 25.33051 17.78134 -3.53183 1.000 33.10008 C ? C ? 80 1 + ATOM 3031 CE1 . HIS B 80 ? 26.52221 19.62121 -3.60281 1.000 36.37902 C ? C ? 80 1 + ATOM 3032 NE2 . HIS B 80 ? 26.41561 18.44427 -3.01239 1.000 36.90259 N ? C ? 80 1 + ATOM 3033 N . SER B 81 ? 21.22926 17.09137 -3.47570 1.000 27.54655 N ? C ? 81 1 + ATOM 3034 CA . SER B 81 ? 20.93326 16.29928 -2.29456 1.000 24.60623 C ? C ? 81 1 + ATOM 3035 C . SER B 81 ? 20.72949 14.85304 -2.71362 1.000 30.81260 C ? C ? 81 1 + ATOM 3036 O . SER B 81 ? 20.38944 14.55672 -3.86161 1.000 27.82654 O ? C ? 81 1 + ATOM 3037 CB . SER B 81 ? 19.69630 16.82434 -1.55992 1.000 20.38995 C ? C ? 81 1 + ATOM 3038 OG . SER B 81 ? 18.51473 16.47687 -2.25816 1.000 35.91684 O ? C ? 81 1 + ATOM 3039 N . MET B 82 ? 20.93732 13.95491 -1.76317 1.000 23.47548 N ? C ? 82 1 + ATOM 3040 CA . MET B 82 ? 20.79862 12.52785 -1.99089 1.000 20.47602 C ? C ? 82 1 + ATOM 3041 C . MET B 82 ? 19.61451 12.01803 -1.18668 1.000 24.81903 C ? C ? 82 1 + ATOM 3042 O . MET B 82 ? 19.59497 12.13398 0.04490 1.000 26.00941 O ? C ? 82 1 + ATOM 3043 CB . MET B 82 ? 22.07734 11.79448 -1.60230 1.000 24.43256 C ? C ? 82 1 + ATOM 3044 CG . MET B 82 ? 22.00213 10.30101 -1.78572 1.000 22.35883 C ? C ? 82 1 + ATOM 3045 SD . MET B 82 ? 23.64259 9.57308 -1.75650 1.000 29.45900 S ? C ? 82 1 + ATOM 3046 CE . MET B 82 ? 23.95519 9.53434 0.00397 1.000 30.55115 C ? C ? 82 1 + ATOM 3047 N . GLN B 83 ? 18.62946 11.46614 -1.88425 1.000 23.44947 N ? C ? 83 1 + ATOM 3048 CA . GLN B 83 ? 17.49610 10.80313 -1.25468 1.000 26.29246 C ? C ? 83 1 + ATOM 3049 C . GLN B 83 ? 17.54258 9.33847 -1.66745 1.000 23.66142 C ? C ? 83 1 + ATOM 3050 O . GLN B 83 ? 17.29846 9.01083 -2.83285 1.000 22.57333 O ? C ? 83 1 + ATOM 3051 CB . GLN B 83 ? 16.17495 11.45371 -1.65454 1.000 23.16964 C ? C ? 83 1 + ATOM 3052 CG . GLN B 83 ? 14.98937 10.91258 -0.87978 1.000 31.67960 C ? C ? 83 1 + ATOM 3053 CD . GLN B 83 ? 13.68073 11.56377 -1.27520 1.000 43.03922 C ? C ? 83 1 + ATOM 3054 OE1 . GLN B 83 ? 13.62013 12.34235 -2.22738 1.000 45.31629 O ? C ? 83 1 + ATOM 3055 NE2 . GLN B 83 ? 12.62028 11.24572 -0.54185 1.000 45.83097 N ? C ? 83 1 + ATOM 3056 N . ASN B 84 ? 17.86514 8.46428 -0.71335 1.000 24.97099 N ? C ? 84 1 + ATOM 3057 CA . ASN B 84 ? 18.04178 7.04160 -0.97948 1.000 23.80890 C ? C ? 84 1 + ATOM 3058 C . ASN B 84 ? 19.02982 6.83464 -2.12416 1.000 26.99117 C ? C ? 84 1 + ATOM 3059 O . ASN B 84 ? 20.17891 7.28285 -2.04055 1.000 27.38741 O ? C ? 84 1 + ATOM 3060 CB . ASN B 84 ? 16.69112 6.38888 -1.26958 1.000 22.25521 C ? C ? 84 1 + ATOM 3061 CG . ASN B 84 ? 15.70580 6.59293 -0.14472 1.000 26.97926 C ? C ? 84 1 + ATOM 3062 OD1 . ASN B 84 ? 16.01334 6.32756 1.01985 1.000 29.00263 O ? C ? 84 1 + ATOM 3063 ND2 . ASN B 84 ? 14.52036 7.08860 -0.47858 1.000 31.02416 N ? C ? 84 1 + ATOM 3064 N . CYS B 85 ? 18.60217 6.17847 -3.20229 1.000 16.66169 N ? C ? 85 1 + ATOM 3065 CA . CYS B 85 ? 19.49352 5.87283 -4.31293 1.000 25.46620 C ? C ? 85 1 + ATOM 3066 C . CYS B 85 ? 19.31420 6.81631 -5.50025 1.000 24.98271 C ? C ? 85 1 + ATOM 3067 O . CYS B 85 ? 19.76308 6.49623 -6.60704 1.000 24.10837 O ? C ? 85 1 + ATOM 3068 CB . CYS B 85 ? 19.30444 4.42245 -4.75294 1.000 22.96545 C ? C ? 85 1 + ATOM 3069 SG . CYS B 85 ? 19.75732 3.21779 -3.48213 1.000 27.69400 S ? C ? 85 1 + ATOM 3070 N . VAL B 86 ? 18.68293 7.97301 -5.29574 1.000 20.83689 N ? C ? 86 1 + ATOM 3071 CA . VAL B 86 ? 18.51648 8.97322 -6.34469 1.000 25.02868 C ? C ? 86 1 + ATOM 3072 C . VAL B 86 ? 19.13630 10.28547 -5.88010 1.000 28.56288 C ? C ? 86 1 + ATOM 3073 O . VAL B 86 ? 19.01843 10.66819 -4.71093 1.000 22.45945 O ? C ? 86 1 + ATOM 3074 CB . VAL B 86 ? 17.03174 9.17155 -6.74205 1.000 26.64131 C ? C ? 86 1 + ATOM 3075 CG1 . VAL B 86 ? 16.20460 9.67899 -5.58187 1.000 24.82314 C ? C ? 86 1 + ATOM 3076 CG2 . VAL B 86 ? 16.90339 10.13353 -7.91175 1.000 33.85592 C ? C ? 86 1 + ATOM 3077 N . LEU B 87 ? 19.82136 10.95387 -6.80075 1.000 26.54275 N ? C ? 87 1 + ATOM 3078 CA . LEU B 87 ? 20.30184 12.30933 -6.59718 1.000 24.51947 C ? C ? 87 1 + ATOM 3079 C . LEU B 87 ? 19.23559 13.29573 -7.03701 1.000 28.59981 C ? C ? 87 1 + ATOM 3080 O . LEU B 87 ? 18.59445 13.10786 -8.07342 1.000 26.62189 O ? C ? 87 1 + ATOM 3081 CB . LEU B 87 ? 21.57432 12.55383 -7.40152 1.000 25.34974 C ? C ? 87 1 + ATOM 3082 CG . LEU B 87 ? 22.77304 13.04223 -6.61186 1.000 37.77126 C ? C ? 87 1 + ATOM 3083 CD1 . LEU B 87 ? 23.27087 11.91168 -5.72546 1.000 37.81359 C ? C ? 87 1 + ATOM 3084 CD2 . LEU B 87 ? 23.84427 13.51177 -7.57373 1.000 33.70639 C ? C ? 87 1 + ATOM 3085 N . LYS B 88 ? 19.05386 14.35178 -6.25178 1.000 31.96643 N ? C ? 88 1 + ATOM 3086 CA . LYS B 88 ? 18.14710 15.43791 -6.60539 1.000 25.70385 C ? C ? 88 1 + ATOM 3087 C . LYS B 88 ? 18.97690 16.70041 -6.80270 1.000 28.04560 C ? C ? 88 1 + ATOM 3088 O . LYS B 88 ? 19.49454 17.26941 -5.83491 1.000 30.55298 O ? C ? 88 1 + ATOM 3089 CB . LYS B 88 ? 17.07036 15.62852 -5.53798 1.000 30.90701 C ? C ? 88 1 + ATOM 3090 CG . LYS B 88 ? 16.22820 14.37993 -5.29487 1.000 29.90069 C ? C ? 88 1 + ATOM 3091 CD . LYS B 88 ? 14.81264 14.72956 -4.87472 1.000 30.92292 C ? C ? 88 1 + ATOM 3092 CE . LYS B 88 ? 14.78263 15.48751 -3.56416 1.000 34.91006 C ? C ? 88 1 + ATOM 3093 NZ . LYS B 88 ? 15.36108 14.68645 -2.45301 1.000 32.54567 N ? C ? 88 1 + ATOM 3094 N . LEU B 89 ? 19.11820 17.12132 -8.05698 1.000 27.23536 N ? C ? 89 1 + ATOM 3095 CA . LEU B 89 ? 19.86385 18.32182 -8.41252 1.000 30.21543 C ? C ? 89 1 + ATOM 3096 C . LEU B 89 ? 18.88750 19.47340 -8.60225 1.000 29.97805 C ? C ? 89 1 + ATOM 3097 O . LEU B 89 ? 18.04233 19.42862 -9.50163 1.000 24.93373 O ? C ? 89 1 + ATOM 3098 CB . LEU B 89 ? 20.67289 18.10682 -9.69139 1.000 25.17226 C ? C ? 89 1 + ATOM 3099 CG . LEU B 89 ? 21.63443 16.92098 -9.69174 1.000 30.95892 C ? C ? 89 1 + ATOM 3100 CD1 . LEU B 89 ? 22.30930 16.79820 -11.04670 1.000 35.02973 C ? C ? 89 1 + ATOM 3101 CD2 . LEU B 89 ? 22.65844 17.08808 -8.58857 1.000 26.75327 C ? C ? 89 1 + ATOM 3102 N . LYS B 90 ? 19.00660 20.50126 -7.76640 1.000 30.21850 N ? C ? 90 1 + ATOM 3103 CA . LYS B 90 ? 18.21068 21.70421 -7.95089 1.000 28.36144 C ? C ? 90 1 + ATOM 3104 C . LYS B 90 ? 18.83033 22.55600 -9.05056 1.000 31.13758 C ? C ? 90 1 + ATOM 3105 O . LYS B 90 ? 20.04141 22.80374 -9.05059 1.000 29.28652 O ? C ? 90 1 + ATOM 3106 CB . LYS B 90 ? 18.11532 22.50424 -6.65434 1.000 23.44159 C ? C ? 90 1 + ATOM 3107 CG . LYS B 90 ? 16.81074 23.26926 -6.53171 1.000 29.88302 C ? C ? 90 1 + ATOM 3108 CD . LYS B 90 ? 17.02040 24.66453 -5.98439 1.000 46.26715 C ? C ? 90 1 + ATOM 3109 CE . LYS B 90 ? 15.71511 25.44909 -5.98583 1.000 49.37058 C ? C ? 90 1 + ATOM 3110 NZ . LYS B 90 ? 15.92235 26.90677 -5.73284 1.000 57.60247 N ? C ? 90 1 + ATOM 3111 N . VAL B 91 ? 18.00068 22.98832 -9.99731 1.000 27.70214 N ? C ? 91 1 + ATOM 3112 CA . VAL B 91 ? 18.44473 23.82667 -11.10108 1.000 33.39019 C ? C ? 91 1 + ATOM 3113 C . VAL B 91 ? 17.69288 25.15010 -11.04145 1.000 33.62120 C ? C ? 91 1 + ATOM 3114 O . VAL B 91 ? 16.60081 25.25063 -10.47664 1.000 32.68683 O ? C ? 91 1 + ATOM 3115 CB . VAL B 91 ? 18.24577 23.14430 -12.46935 1.000 31.13674 C ? C ? 91 1 + ATOM 3116 CG1 . VAL B 91 ? 19.11193 21.89505 -12.56816 1.000 29.56592 C ? C ? 91 1 + ATOM 3117 CG2 . VAL B 91 ? 16.78086 22.79836 -12.67511 1.000 30.07676 C ? C ? 91 1 + ATOM 3118 N . ASP B 92 ? 18.29513 26.17483 -11.64247 1.000 32.74300 N ? C ? 92 1 + ATOM 3119 CA . ASP B 92 ? 17.75494 27.52718 -11.58535 1.000 41.06888 C ? C ? 92 1 + ATOM 3120 C . ASP B 92 ? 16.63009 27.76508 -12.58274 1.000 37.20788 C ? C ? 92 1 + ATOM 3121 O . ASP B 92 ? 16.10769 28.88193 -12.64391 1.000 49.50972 O ? C ? 92 1 + ATOM 3122 CB . ASP B 92 ? 18.87818 28.54473 -11.81523 1.000 39.21859 C ? C ? 92 1 + ATOM 3123 CG . ASP B 92 ? 19.44770 28.48568 -13.22649 1.000 40.30215 C ? C ? 92 1 + ATOM 3124 OD1 . ASP B 92 ? 19.23845 27.47098 -13.92947 1.000 55.00638 O ? C ? 92 1 + ATOM 3125 OD2 . ASP B 92 ? 20.10677 29.46236 -13.63508 1.000 49.16802 O ? C ? 92 1 + ATOM 3126 N . THR B 93 ? 16.24956 26.75860 -13.36462 1.000 38.12543 N ? C ? 93 1 + ATOM 3127 CA . THR B 93 ? 15.19751 26.89864 -14.36285 1.000 32.63650 C ? C ? 93 1 + ATOM 3128 C . THR B 93 ? 14.17246 25.79873 -14.14584 1.000 34.65503 C ? C ? 93 1 + ATOM 3129 O . THR B 93 ? 14.52634 24.61637 -14.11861 1.000 26.56280 O ? C ? 93 1 + ATOM 3130 CB . THR B 93 ? 15.76847 26.83124 -15.78312 1.000 37.97413 C ? C ? 93 1 + ATOM 3131 OG1 . THR B 93 ? 16.64158 27.94772 -16.00276 1.000 44.54433 O ? C ? 93 1 + ATOM 3132 CG2 . THR B 93 ? 14.64593 26.85667 -16.81523 1.000 35.29534 C ? C ? 93 1 + ATOM 3133 N . ALA B 94 ? 12.91369 26.18824 -13.97088 1.000 34.93390 N ? C ? 94 1 + ATOM 3134 CA . ALA B 94 ? 11.83536 25.21560 -13.91973 1.000 32.78067 C ? C ? 94 1 + ATOM 3135 C . ALA B 94 ? 11.51379 24.73671 -15.32678 1.000 30.94748 C ? C ? 94 1 + ATOM 3136 O . ALA B 94 ? 11.44357 25.53162 -16.26785 1.000 29.28217 O ? C ? 94 1 + ATOM 3137 CB . ALA B 94 ? 10.59331 25.82308 -13.26890 1.000 32.20841 C ? C ? 94 1 + ATOM 3138 N . ASN B 95 ? 11.33348 23.42874 -15.46961 1.000 26.36549 N ? C ? 95 1 + ATOM 3139 CA . ASN B 95 ? 11.00599 22.84553 -16.76390 1.000 28.39722 C ? C ? 95 1 + ATOM 3140 C . ASN B 95 ? 9.63992 23.34367 -17.21802 1.000 33.20134 C ? C ? 95 1 + ATOM 3141 O . ASN B 95 ? 8.61860 23.01964 -16.59648 1.000 28.98666 O ? C ? 95 1 + ATOM 3142 CB . ASN B 95 ? 11.02737 21.31887 -16.69061 1.000 28.96759 C ? C ? 95 1 + ATOM 3143 CG . ASN B 95 ? 10.84127 20.66140 -18.04729 1.000 36.07135 C ? C ? 95 1 + ATOM 3144 OD1 . ASN B 95 ? 10.79116 21.33095 -19.07987 1.000 33.46092 O ? C ? 95 1 + ATOM 3145 ND2 . ASN B 95 ? 10.74621 19.33637 -18.04863 1.000 29.01186 N ? C ? 95 1 + ATOM 3146 N . PRO B 96 ? 9.58194 24.13677 -18.29172 1.000 28.62187 N ? C ? 96 1 + ATOM 3147 CA . PRO B 96 ? 8.28287 24.62874 -18.76912 1.000 31.12522 C ? C ? 96 1 + ATOM 3148 C . PRO B 96 ? 7.40024 23.53520 -19.33644 1.000 39.43105 C ? C ? 96 1 + ATOM 3149 O . PRO B 96 ? 6.19016 23.75258 -19.48037 1.000 38.23293 O ? C ? 96 1 + ATOM 3150 CB . PRO B 96 ? 8.67164 25.64616 -19.84778 1.000 31.99662 C ? C ? 96 1 + ATOM 3151 CG . PRO B 96 ? 9.98962 25.14909 -20.35299 1.000 32.91789 C ? C ? 96 1 + ATOM 3152 CD . PRO B 96 ? 10.69241 24.56359 -19.16050 1.000 29.23995 C ? C ? 96 1 + ATOM 3153 N . LYS B 97 ? 7.96286 22.37247 -19.66734 1.000 33.87162 N ? C ? 97 1 + ATOM 3154 CA . LYS B 97 ? 7.19576 21.25268 -20.19015 1.000 37.91010 C ? C ? 97 1 + ATOM 3155 C . LYS B 97 ? 6.78352 20.26940 -19.10218 1.000 37.59151 C ? C ? 97 1 + ATOM 3156 O . LYS B 97 ? 6.44258 19.12158 -19.41305 1.000 34.71191 O ? C ? 97 1 + ATOM 3157 CB . LYS B 97 ? 7.99480 20.53134 -21.27675 1.000 30.73158 C ? C ? 97 1 + ATOM 3158 CG . LYS B 97 ? 8.30813 21.38882 -22.48887 1.000 33.22562 C ? C ? 97 1 + ATOM 3159 CD . LYS B 97 ? 9.46675 20.79972 -23.26956 1.000 44.12644 C ? C ? 97 1 + ATOM 3160 CE . LYS B 97 ? 9.63395 21.48213 -24.61487 1.000 51.06940 C ? C ? 97 1 + ATOM 3161 NZ . LYS B 97 ? 9.44042 20.51783 -25.73117 1.000 50.18600 N ? C ? 97 1 + ATOM 3162 N . THR B 98 ? 6.81560 20.68653 -17.84196 1.000 36.23800 N ? C ? 98 1 + ATOM 3163 CA . THR B 98 ? 6.42642 19.80536 -16.75053 1.000 36.04776 C ? C ? 98 1 + ATOM 3164 C . THR B 98 ? 4.94473 19.46507 -16.86529 1.000 31.17974 C ? C ? 98 1 + ATOM 3165 O . THR B 98 ? 4.10443 20.37842 -16.88812 1.000 29.99095 O ? C ? 98 1 + ATOM 3166 CB . THR B 98 ? 6.71739 20.45481 -15.39946 1.000 31.53818 C ? C ? 98 1 + ATOM 3167 OG1 . THR B 98 ? 8.08377 20.88159 -15.36158 1.000 28.38163 O ? C ? 98 1 + ATOM 3168 CG2 . THR B 98 ? 6.47223 19.46618 -14.26348 1.000 24.84700 C ? C ? 98 1 + ATOM 3169 N . PRO B 99 ? 4.58491 18.19336 -16.96671 1.000 29.33330 N ? C ? 99 1 + ATOM 3170 CA . PRO B 99 ? 3.17566 17.80509 -16.97856 1.000 28.39015 C ? C ? 99 1 + ATOM 3171 C . PRO B 99 ? 2.65878 17.64714 -15.55388 1.000 26.82994 C ? C ? 99 1 + ATOM 3172 O . PRO B 99 ? 3.42264 17.63577 -14.58671 1.000 33.60106 O ? C ? 99 1 + ATOM 3173 CB . PRO B 99 ? 3.20614 16.45286 -17.70169 1.000 26.12139 C ? C ? 99 1 + ATOM 3174 CG . PRO B 99 ? 4.52497 15.86560 -17.28769 1.000 27.14344 C ? C ? 99 1 + ATOM 3175 CD . PRO B 99 ? 5.48075 17.03132 -17.10934 1.000 32.81164 C ? C ? 99 1 + ATOM 3176 N . LYS B 100 ? 1.33709 17.53462 -15.44117 1.000 26.53695 N ? C ? 100 1 + ATOM 3177 CA . LYS B 100 ? 0.74924 17.09288 -14.18343 1.000 28.65300 C ? C ? 100 1 + ATOM 3178 C . LYS B 100 ? 1.28184 15.70162 -13.86070 1.000 32.53600 C ? C ? 100 1 + ATOM 3179 O . LYS B 100 ? 1.15722 14.78129 -14.67459 1.000 31.15498 O ? C ? 100 1 + ATOM 3180 CB . LYS B 100 ? -0.77837 17.08177 -14.27976 1.000 38.32398 C ? C ? 100 1 + ATOM 3181 CG . LYS B 100 ? -1.48687 16.91303 -12.93661 1.000 51.76058 C ? C ? 100 1 + ATOM 3182 CD . LYS B 100 ? -2.94780 16.48906 -13.09611 1.000 62.84300 C ? C ? 100 1 + ATOM 3183 CE . LYS B 100 ? -3.81827 17.60302 -13.67174 1.000 67.39590 C ? C ? 100 1 + ATOM 3184 NZ . LYS B 100 ? -5.25587 17.19927 -13.76891 1.000 49.40110 N ? C ? 100 1 + ATOM 3185 N . TYR B 101 ? 1.91096 15.54828 -12.69565 1.000 30.40200 N ? C ? 101 1 + ATOM 3186 CA . TYR B 101 ? 2.58788 14.29836 -12.38063 1.000 32.47893 C ? C ? 101 1 + ATOM 3187 C . TYR B 101 ? 2.43187 13.95382 -10.90637 1.000 28.45272 C ? C ? 101 1 + ATOM 3188 O . TYR B 101 ? 1.94409 14.74793 -10.09901 1.000 32.36112 O ? C ? 101 1 + ATOM 3189 CB . TYR B 101 ? 4.07642 14.35311 -12.74552 1.000 29.71060 C ? C ? 101 1 + ATOM 3190 CG . TYR B 101 ? 4.91414 15.19995 -11.81212 1.000 35.10242 C ? C ? 101 1 + ATOM 3191 CD1 . TYR B 101 ? 5.06864 16.56450 -12.03114 1.000 29.18393 C ? C ? 101 1 + ATOM 3192 CD2 . TYR B 101 ? 5.56120 14.63271 -10.71778 1.000 26.49607 C ? C ? 101 1 + ATOM 3193 CE1 . TYR B 101 ? 5.83458 17.34132 -11.18209 1.000 29.42493 C ? C ? 101 1 + ATOM 3194 CE2 . TYR B 101 ? 6.32242 15.40203 -9.86560 1.000 27.12070 C ? C ? 101 1 + ATOM 3195 CZ . TYR B 101 ? 6.45772 16.75473 -10.10227 1.000 29.18396 C ? C ? 101 1 + ATOM 3196 OH . TYR B 101 ? 7.22113 17.52365 -9.25268 1.000 39.56836 O ? C ? 101 1 + ATOM 3197 N . LYS B 102 ? 2.86565 12.73920 -10.57409 1.000 33.97029 N ? C ? 102 1 + ATOM 3198 CA . LYS B 102 ? 2.89790 12.22428 -9.21208 1.000 28.24046 C ? C ? 102 1 + ATOM 3199 C . LYS B 102 ? 3.88448 11.06429 -9.17977 1.000 24.53957 C ? C ? 102 1 + ATOM 3200 O . LYS B 102 ? 4.23427 10.49892 -10.21914 1.000 27.49375 O ? C ? 102 1 + ATOM 3201 CB . LYS B 102 ? 1.50834 11.77536 -8.74086 1.000 33.79884 C ? C ? 102 1 + ATOM 3202 CG . LYS B 102 ? 0.82946 10.79667 -9.69021 1.000 40.38735 C ? C ? 102 1 + ATOM 3203 CD . LYS B 102 ? -0.19041 9.90597 -8.97935 1.000 52.46356 C ? C ? 102 1 + ATOM 3204 CE . LYS B 102 ? -1.56405 10.55147 -8.88315 1.000 51.21955 C ? C ? 102 1 + ATOM 3205 NZ . LYS B 102 ? -2.59431 9.58384 -8.39337 1.000 58.60258 N ? C ? 102 1 + ATOM 3206 N . PHE B 103 ? 4.34025 10.72377 -7.97662 1.000 22.42582 N ? C ? 103 1 + ATOM 3207 CA . PHE B 103 ? 5.26562 9.61526 -7.76269 1.000 25.05798 C ? C ? 103 1 + ATOM 3208 C . PHE B 103 ? 4.52104 8.49705 -7.04893 1.000 28.65517 C ? C ? 103 1 + ATOM 3209 O . PHE B 103 ? 3.95634 8.71685 -5.97122 1.000 23.35046 O ? C ? 103 1 + ATOM 3210 CB . PHE B 103 ? 6.48029 10.04471 -6.93602 1.000 21.56360 C ? C ? 103 1 + ATOM 3211 CG . PHE B 103 ? 7.40505 10.99085 -7.64608 1.000 22.12446 C ? C ? 103 1 + ATOM 3212 CD1 . PHE B 103 ? 7.39739 11.09141 -9.02658 1.000 21.99656 C ? C ? 103 1 + ATOM 3213 CD2 . PHE B 103 ? 8.28993 11.77704 -6.92670 1.000 23.34276 C ? C ? 103 1 + ATOM 3214 CE1 . PHE B 103 ? 8.25185 11.96193 -9.67648 1.000 22.11207 C ? C ? 103 1 + ATOM 3215 CE2 . PHE B 103 ? 9.14474 12.64570 -7.56857 1.000 23.30551 C ? C ? 103 1 + ATOM 3216 CZ . PHE B 103 ? 9.12586 12.73943 -8.94565 1.000 21.15647 C ? C ? 103 1 + ATOM 3217 N . VAL B 104 ? 4.51943 7.30425 -7.64384 1.000 23.19712 N ? C ? 104 1 + ATOM 3218 CA . VAL B 104 ? 3.86658 6.14886 -7.04352 1.000 25.99371 C ? C ? 104 1 + ATOM 3219 C . VAL B 104 ? 4.85923 5.00003 -6.96811 1.000 25.80442 C ? C ? 104 1 + ATOM 3220 O . VAL B 104 ? 5.81266 4.91752 -7.74884 1.000 25.59040 O ? C ? 104 1 + ATOM 3221 CB . VAL B 104 ? 2.59773 5.71543 -7.81592 1.000 27.03147 C ? C ? 104 1 + ATOM 3222 CG1 . VAL B 104 ? 1.69477 6.91266 -8.07323 1.000 22.45689 C ? C ? 104 1 + ATOM 3223 CG2 . VAL B 104 ? 2.96637 5.01967 -9.11216 1.000 25.53930 C ? C ? 104 1 + ATOM 3224 N . ARG B 105 ? 4.63834 4.11853 -6.00365 1.000 23.84125 N ? C ? 105 1 + ATOM 3225 CA . ARG B 105 ? 5.39253 2.87869 -5.88517 1.000 27.47251 C ? C ? 105 1 + ATOM 3226 C . ARG B 105 ? 4.44280 1.74539 -6.24368 1.000 21.70032 C ? C ? 105 1 + ATOM 3227 O . ARG B 105 ? 3.51882 1.44358 -5.48330 1.000 30.10942 O ? C ? 105 1 + ATOM 3228 CB . ARG B 105 ? 5.96746 2.70795 -4.48118 1.000 21.21128 C ? C ? 105 1 + ATOM 3229 CG . ARG B 105 ? 6.84839 1.48462 -4.34022 1.000 21.73124 C ? C ? 105 1 + ATOM 3230 CD . ARG B 105 ? 7.50295 1.43200 -2.98206 1.000 33.32508 C ? C ? 105 1 + ATOM 3231 NE . ARG B 105 ? 8.31769 0.23324 -2.82938 1.000 32.56465 N ? C ? 105 1 + ATOM 3232 CZ . ARG B 105 ? 9.59981 0.15148 -3.15772 1.000 30.07645 C ? C ? 105 1 + ATOM 3233 NH1 . ARG B 105 ? 10.25407 1.18987 -3.65424 1.000 24.69324 N ? C ? 105 1 + ATOM 3234 NH2 . ARG B 105 ? 10.24246 -1.00056 -2.98053 1.000 32.83673 N ? C ? 105 1 + ATOM 3235 N . ILE B 106 ? 4.65727 1.13184 -7.40516 1.000 22.24305 N ? C ? 106 1 + ATOM 3236 CA . ILE B 106 ? 3.73796 0.10441 -7.87279 1.000 22.62516 C ? C ? 106 1 + ATOM 3237 C . ILE B 106 ? 3.98987 -1.19932 -7.12363 1.000 25.11521 C ? C ? 106 1 + ATOM 3238 O . ILE B 106 ? 5.02474 -1.39754 -6.48188 1.000 28.83819 O ? C ? 106 1 + ATOM 3239 CB . ILE B 106 ? 3.84408 -0.10282 -9.39440 1.000 27.40520 C ? C ? 106 1 + ATOM 3240 CG1 . ILE B 106 ? 5.25173 -0.56089 -9.77776 1.000 24.18956 C ? C ? 106 1 + ATOM 3241 CG2 . ILE B 106 ? 3.44646 1.16177 -10.14192 1.000 20.40822 C ? C ? 106 1 + ATOM 3242 CD1 . ILE B 106 ? 5.35925 -1.00803 -11.21040 1.000 29.67513 C ? C ? 106 1 + ATOM 3243 N . GLN B 107 ? 3.01907 -2.09179 -7.20926 1.000 27.46537 N ? C ? 107 1 + ATOM 3244 CA . GLN B 107 ? 2.94842 -3.45394 -6.71125 1.000 34.06099 C ? C ? 107 1 + ATOM 3245 C . GLN B 107 ? 3.39959 -4.43392 -7.78993 1.000 34.62629 C ? C ? 107 1 + ATOM 3246 O . GLN B 107 ? 3.30925 -4.13636 -8.98676 1.000 31.53141 O ? C ? 107 1 + ATOM 3247 CB . GLN B 107 ? 1.52046 -3.79124 -6.28908 1.000 33.06300 C ? C ? 107 1 + ATOM 3248 CG . GLN B 107 ? 0.90374 -2.81283 -5.30110 1.000 43.06695 C ? C ? 107 1 + ATOM 3249 CD . GLN B 107 ? 0.95607 -3.31407 -3.87030 1.000 52.53717 C ? C ? 107 1 + ATOM 3250 OE1 . GLN B 107 ? 1.79886 -4.13992 -3.51683 1.000 52.31362 O ? C ? 107 1 + ATOM 3251 NE2 . GLN B 107 ? 0.04604 -2.81945 -3.03918 1.000 62.92352 N ? C ? 107 1 + ATOM 3252 N . PRO B 108 ? 3.89917 -5.60274 -7.39430 1.000 28.08020 N ? C ? 108 1 + ATOM 3253 CA . PRO B 108 ? 4.19025 -6.64522 -8.38461 1.000 29.33098 C ? C ? 108 1 + ATOM 3254 C . PRO B 108 ? 2.93705 -7.02665 -9.16022 1.000 26.36409 C ? C ? 108 1 + ATOM 3255 O . PRO B 108 ? 1.83495 -7.09090 -8.61130 1.000 30.14510 O ? C ? 108 1 + ATOM 3256 CB . PRO B 108 ? 4.71556 -7.81122 -7.53593 1.000 32.25055 C ? C ? 108 1 + ATOM 3257 CG . PRO B 108 ? 4.35544 -7.47131 -6.11730 1.000 34.71175 C ? C ? 108 1 + ATOM 3258 CD . PRO B 108 ? 4.33281 -5.98447 -6.04202 1.000 30.49451 C ? C ? 108 1 + ATOM 3259 N . GLY B 109 ? 3.11554 -7.26507 -10.45690 1.000 24.26224 N ? C ? 109 1 + ATOM 3260 CA . GLY B 109 ? 2.01570 -7.52257 -11.35417 1.000 31.82326 C ? C ? 109 1 + ATOM 3261 C . GLY B 109 ? 1.50311 -6.30431 -12.09366 1.000 34.28310 C ? C ? 109 1 + ATOM 3262 O . GLY B 109 ? 0.79297 -6.45870 -13.09305 1.000 32.73996 O ? C ? 109 1 + ATOM 3263 N . GLN B 110 ? 1.83804 -5.10077 -11.63385 1.000 29.24450 N ? C ? 110 1 + ATOM 3264 CA . GLN B 110 ? 1.40962 -3.88704 -12.31199 1.000 30.22184 C ? C ? 110 1 + ATOM 3265 C . GLN B 110 ? 2.35604 -3.55629 -13.45962 1.000 25.70787 C ? C ? 110 1 + ATOM 3266 O . GLN B 110 ? 3.56569 -3.78873 -13.38624 1.000 24.98519 O ? C ? 110 1 + ATOM 3267 CB . GLN B 110 ? 1.34157 -2.71068 -11.33436 1.000 31.69913 C ? C ? 110 1 + ATOM 3268 CG . GLN B 110 ? 0.41143 -2.93784 -10.14408 1.000 36.71736 C ? C ? 110 1 + ATOM 3269 CD . GLN B 110 ? -0.04689 -1.64107 -9.49175 1.000 43.06430 C ? C ? 110 1 + ATOM 3270 OE1 . GLN B 110 ? 0.49242 -1.21685 -8.46629 1.000 37.08248 O ? C ? 110 1 + ATOM 3271 NE2 . GLN B 110 ? -1.05475 -1.01099 -10.08132 1.000 52.53602 N ? C ? 110 1 + ATOM 3272 N . THR B 111 ? 1.79209 -2.99929 -14.52438 1.000 26.18423 N ? C ? 111 1 + ATOM 3273 CA . THR B 111 ? 2.53166 -2.71224 -15.74160 1.000 22.33563 C ? C ? 111 1 + ATOM 3274 C . THR B 111 ? 2.76531 -1.21340 -15.89573 1.000 25.39103 C ? C ? 111 1 + ATOM 3275 O . THR B 111 ? 2.12112 -0.38622 -15.24419 1.000 27.39295 O ? C ? 111 1 + ATOM 3276 CB . THR B 111 ? 1.79222 -3.25941 -16.96678 1.000 23.48611 C ? C ? 111 1 + ATOM 3277 OG1 . THR B 111 ? 0.47783 -2.69269 -17.02957 1.000 24.67898 O ? C ? 111 1 + ATOM 3278 CG2 . THR B 111 ? 1.68160 -4.77715 -16.88058 1.000 24.94530 C ? C ? 111 1 + ATOM 3279 N . PHE B 112 ? 3.70620 -0.87354 -16.77403 1.000 20.86834 N ? C ? 112 1 + ATOM 3280 CA . PHE B 112 ? 4.06485 0.51662 -17.01132 1.000 21.91933 C ? C ? 112 1 + ATOM 3281 C . PHE B 112 ? 4.91025 0.59596 -18.27207 1.000 24.12817 C ? C ? 112 1 + ATOM 3282 O . PHE B 112 ? 5.54632 -0.37911 -18.68242 1.000 23.87266 O ? C ? 112 1 + ATOM 3283 CB . PHE B 112 ? 4.80957 1.12794 -15.81382 1.000 16.13981 C ? C ? 112 1 + ATOM 3284 CG . PHE B 112 ? 6.07642 0.40092 -15.43601 1.000 25.19122 C ? C ? 112 1 + ATOM 3285 CD1 . PHE B 112 ? 6.03362 -0.74375 -14.65108 1.000 23.92682 C ? C ? 112 1 + ATOM 3286 CD2 . PHE B 112 ? 7.31375 0.87569 -15.84508 1.000 23.62740 C ? C ? 112 1 + ATOM 3287 CE1 . PHE B 112 ? 7.20267 -1.40885 -14.29351 1.000 23.54507 C ? C ? 112 1 + ATOM 3288 CE2 . PHE B 112 ? 8.48672 0.21519 -15.48805 1.000 25.60712 C ? C ? 112 1 + ATOM 3289 CZ . PHE B 112 ? 8.42974 -0.92658 -14.71155 1.000 21.47853 C ? C ? 112 1 + ATOM 3290 N . SER B 113 ? 4.89249 1.77071 -18.88866 1.000 17.53549 N ? C ? 113 1 + ATOM 3291 CA . SER B 113 ? 5.69459 2.03359 -20.07051 1.000 20.52376 C ? C ? 113 1 + ATOM 3292 C . SER B 113 ? 7.05935 2.56848 -19.65921 1.000 22.73207 C ? C ? 113 1 + ATOM 3293 O . SER B 113 ? 7.16683 3.38573 -18.74231 1.000 26.56723 O ? C ? 113 1 + ATOM 3294 CB . SER B 113 ? 4.98837 3.03705 -20.98331 1.000 21.86603 C ? C ? 113 1 + ATOM 3295 OG . SER B 113 ? 3.77087 2.50539 -21.47229 1.000 24.97924 O ? C ? 113 1 + ATOM 3296 N . VAL B 114 ? 8.10207 2.09612 -20.33484 1.000 23.08823 N ? C ? 114 1 + ATOM 3297 CA . VAL B 114 ? 9.46351 2.57452 -20.12758 1.000 22.06499 C ? C ? 114 1 + ATOM 3298 C . VAL B 114 ? 9.87086 3.37400 -21.35590 1.000 23.59672 C ? C ? 114 1 + ATOM 3299 O . VAL B 114 ? 9.68274 2.92032 -22.49082 1.000 19.23060 O ? C ? 114 1 + ATOM 3300 CB . VAL B 114 ? 10.44587 1.41608 -19.87169 1.000 25.99487 C ? C ? 114 1 + ATOM 3301 CG1 . VAL B 114 ? 11.88506 1.93173 -19.83600 1.000 20.83080 C ? C ? 114 1 + ATOM 3302 CG2 . VAL B 114 ? 10.10804 0.70079 -18.57600 1.000 16.24928 C ? C ? 114 1 + ATOM 3303 N . LEU B 115 ? 10.40345 4.56937 -21.13262 1.000 19.72659 N ? C ? 115 1 + ATOM 3304 CA . LEU B 115 ? 10.97980 5.37995 -22.19952 1.000 18.95424 C ? C ? 115 1 + ATOM 3305 C . LEU B 115 ? 12.49446 5.24112 -22.09403 1.000 23.97451 C ? C ? 115 1 + ATOM 3306 O . LEU B 115 ? 13.13710 5.90789 -21.27792 1.000 23.52897 O ? C ? 115 1 + ATOM 3307 CB . LEU B 115 ? 10.53097 6.83277 -22.09143 1.000 23.51345 C ? C ? 115 1 + ATOM 3308 CG . LEU B 115 ? 11.09015 7.76872 -23.16882 1.000 24.58977 C ? C ? 115 1 + ATOM 3309 CD1 . LEU B 115 ? 10.69255 7.29760 -24.56106 1.000 25.54148 C ? C ? 115 1 + ATOM 3310 CD2 . LEU B 115 ? 10.64855 9.20783 -22.93438 1.000 22.60466 C ? C ? 115 1 + ATOM 3311 N . ALA B 116 ? 13.05986 4.35490 -22.90792 1.000 20.28434 N ? C ? 116 1 + ATOM 3312 CA . ALA B 116 ? 14.49974 4.13568 -22.89542 1.000 29.82401 C ? C ? 116 1 + ATOM 3313 C . ALA B 116 ? 15.21652 5.35966 -23.44812 1.000 27.00560 C ? C ? 116 1 + ATOM 3314 O . ALA B 116 ? 14.82566 5.90183 -24.48662 1.000 30.81621 O ? C ? 116 1 + ATOM 3315 CB . ALA B 116 ? 14.85596 2.89547 -23.71378 1.000 27.80936 C ? C ? 116 1 + ATOM 3316 N . CYS B 117 ? 16.26617 5.79570 -22.75224 1.000 25.85754 N ? C ? 117 1 + ATOM 3317 CA . CYS B 117 ? 16.96793 7.01897 -23.10717 1.000 24.82103 C ? C ? 117 1 + ATOM 3318 C . CYS B 117 ? 18.46905 6.81213 -22.99896 1.000 28.42745 C ? C ? 117 1 + ATOM 3319 O . CYS B 117 ? 18.94663 5.97659 -22.22739 1.000 26.10053 O ? C ? 117 1 + ATOM 3320 CB . CYS B 117 ? 16.54682 8.19734 -22.21958 1.000 23.56218 C ? C ? 117 1 + ATOM 3321 SG . CYS B 117 ? 14.81771 8.68047 -22.41672 1.000 30.62862 S ? C ? 117 1 + ATOM 3322 N . TYR B 118 ? 19.20202 7.59264 -23.79209 1.000 30.99204 N ? C ? 118 1 + ATOM 3323 CA . TYR B 118 ? 20.65762 7.58551 -23.82480 1.000 32.61726 C ? C ? 118 1 + ATOM 3324 C . TYR B 118 ? 21.12869 9.00737 -24.08287 1.000 38.73578 C ? C ? 118 1 + ATOM 3325 O . TYR B 118 ? 20.67720 9.64556 -25.03918 1.000 35.63692 O ? C ? 118 1 + ATOM 3326 CB . TYR B 118 ? 21.19075 6.63537 -24.90813 1.000 27.54083 C ? C ? 118 1 + ATOM 3327 CG . TYR B 118 ? 20.77551 5.19810 -24.69045 1.000 33.12772 C ? C ? 118 1 + ATOM 3328 CD1 . TYR B 118 ? 21.55681 4.34050 -23.93057 1.000 22.40853 C ? C ? 118 1 + ATOM 3329 CD2 . TYR B 118 ? 19.59028 4.70455 -25.22686 1.000 37.51785 C ? C ? 118 1 + ATOM 3330 CE1 . TYR B 118 ? 21.17817 3.03012 -23.71818 1.000 27.98727 C ? C ? 118 1 + ATOM 3331 CE2 . TYR B 118 ? 19.20234 3.39621 -25.01633 1.000 32.67710 C ? C ? 118 1 + ATOM 3332 CZ . TYR B 118 ? 20.00216 2.56422 -24.26047 1.000 26.65900 C ? C ? 118 1 + ATOM 3333 OH . TYR B 118 ? 19.62804 1.25938 -24.04549 1.000 34.44468 O ? C ? 118 1 + ATOM 3334 N . ASN B 119 ? 22.02451 9.49967 -23.22478 1.000 31.99839 N ? C ? 119 1 + ATOM 3335 CA . ASN B 119 ? 22.54935 10.86172 -23.32200 1.000 36.49048 C ? C ? 119 1 + ATOM 3336 C . ASN B 119 ? 21.43319 11.89976 -23.28220 1.000 31.73618 C ? C ? 119 1 + ATOM 3337 O . ASN B 119 ? 21.53109 12.95404 -23.91449 1.000 32.17632 O ? C ? 119 1 + ATOM 3338 CB . ASN B 119 ? 23.40244 11.04256 -24.58190 1.000 33.41860 C ? C ? 119 1 + ATOM 3339 CG . ASN B 119 ? 24.70097 10.26192 -24.52253 1.000 45.92791 C ? C ? 119 1 + ATOM 3340 OD1 . ASN B 119 ? 25.45700 10.36717 -23.55552 1.000 49.19307 O ? C ? 119 1 + ATOM 3341 ND2 . ASN B 119 ? 24.96248 9.46428 -25.55452 1.000 41.41009 N ? C ? 119 1 + ATOM 3342 N . GLY B 120 ? 20.36261 11.60434 -22.54598 1.000 29.47388 N ? C ? 120 1 + ATOM 3343 CA . GLY B 120 ? 19.24755 12.51684 -22.41013 1.000 31.90404 C ? C ? 120 1 + ATOM 3344 C . GLY B 120 ? 18.23996 12.48502 -23.53768 1.000 35.39541 C ? C ? 120 1 + ATOM 3345 O . GLY B 120 ? 17.20875 13.16295 -23.44035 1.000 33.09609 O ? C ? 120 1 + ATOM 3346 N . SER B 121 ? 18.49793 11.72634 -24.60107 1.000 31.15357 N ? C ? 121 1 + ATOM 3347 CA . SER B 121 ? 17.56155 11.65850 -25.71209 1.000 34.12978 C ? C ? 121 1 + ATOM 3348 C . SER B 121 ? 16.79528 10.34009 -25.69617 1.000 37.45058 C ? C ? 121 1 + ATOM 3349 O . SER B 121 ? 17.37751 9.28430 -25.41571 1.000 32.85575 O ? C ? 121 1 + ATOM 3350 CB . SER B 121 ? 18.29119 11.79832 -27.04822 1.000 35.39380 C ? C ? 121 1 + ATOM 3351 OG . SER B 121 ? 18.93545 13.05347 -27.14383 1.000 42.24199 O ? C ? 121 1 + ATOM 3352 N . PRO B 122 ? 15.50086 10.37737 -26.00738 1.000 34.67711 N ? C ? 122 1 + ATOM 3353 CA . PRO B 122 ? 14.70487 9.14313 -26.03662 1.000 33.47642 C ? C ? 122 1 + ATOM 3354 C . PRO B 122 ? 15.00443 8.32315 -27.27726 1.000 36.84732 C ? C ? 122 1 + ATOM 3355 O . PRO B 122 ? 15.10058 8.85859 -28.38315 1.000 48.98366 O ? C ? 122 1 + ATOM 3356 CB . PRO B 122 ? 13.25454 9.64985 -26.05465 1.000 37.06746 C ? C ? 122 1 + ATOM 3357 CG . PRO B 122 ? 13.33964 11.16767 -25.92543 1.000 47.66740 C ? C ? 122 1 + ATOM 3358 CD . PRO B 122 ? 14.70504 11.56031 -26.36579 1.000 32.47327 C ? C ? 122 1 + ATOM 3359 N . SER B 123 ? 15.13302 7.00689 -27.09490 1.000 30.64422 N ? C ? 123 1 + ATOM 3360 CA . SER B 123 ? 15.38287 6.10138 -28.20931 1.000 34.18613 C ? C ? 123 1 + ATOM 3361 C . SER B 123 ? 14.24734 5.12856 -28.49438 1.000 30.47141 C ? C ? 123 1 + ATOM 3362 O . SER B 123 ? 14.23145 4.52965 -29.57669 1.000 41.01481 O ? C ? 123 1 + ATOM 3363 CB . SER B 123 ? 16.66887 5.29115 -27.97500 1.000 31.30971 C ? C ? 123 1 + ATOM 3364 OG . SER B 123 ? 16.60071 4.54688 -26.77403 1.000 44.50137 O ? C ? 123 1 + ATOM 3365 N . GLY B 124 ? 13.30715 4.95415 -27.57702 1.000 28.41044 N ? C ? 124 1 + ATOM 3366 CA . GLY B 124 ? 12.23729 4.00003 -27.79329 1.000 24.40062 C ? C ? 124 1 + ATOM 3367 C . GLY B 124 ? 11.40060 3.85251 -26.54694 1.000 27.89564 C ? C ? 124 1 + ATOM 3368 O . GLY B 124 ? 11.80511 4.23486 -25.44734 1.000 28.55172 O ? C ? 124 1 + ATOM 3369 N . VAL B 125 ? 10.20998 3.28693 -26.73688 1.000 21.53193 N ? C ? 125 1 + ATOM 3370 CA . VAL B 125 ? 9.26639 3.08024 -25.64540 1.000 21.74437 C ? C ? 125 1 + ATOM 3371 C . VAL B 125 ? 8.68422 1.67797 -25.76053 1.000 21.38168 C ? C ? 125 1 + ATOM 3372 O . VAL B 125 ? 8.45182 1.17748 -26.86538 1.000 20.84759 O ? C ? 125 1 + ATOM 3373 CB . VAL B 125 ? 8.16015 4.15928 -25.64795 1.000 25.23187 C ? C ? 125 1 + ATOM 3374 CG1 . VAL B 125 ? 7.41131 4.17087 -26.97032 1.000 20.15878 C ? C ? 125 1 + ATOM 3375 CG2 . VAL B 125 ? 7.20169 3.96252 -24.47928 1.000 24.26452 C ? C ? 125 1 + ATOM 3376 N . TYR B 126 ? 8.47498 1.03458 -24.61269 1.000 24.47830 N ? C ? 126 1 + ATOM 3377 CA . TYR B 126 ? 7.86406 -0.28582 -24.57457 1.000 23.14258 C ? C ? 126 1 + ATOM 3378 C . TYR B 126 ? 7.17106 -0.47515 -23.23363 1.000 20.89395 C ? C ? 126 1 + ATOM 3379 O . TYR B 126 ? 7.41774 0.25968 -22.27474 1.000 23.15882 O ? C ? 126 1 + ATOM 3380 CB . TYR B 126 ? 8.89579 -1.39619 -24.81449 1.000 21.47335 C ? C ? 126 1 + ATOM 3381 CG . TYR B 126 ? 10.14989 -1.25614 -23.98437 1.000 27.22382 C ? C ? 126 1 + ATOM 3382 CD1 . TYR B 126 ? 10.20922 -1.75124 -22.69041 1.000 25.54621 C ? C ? 126 1 + ATOM 3383 CD2 . TYR B 126 ? 11.27454 -0.62550 -24.49498 1.000 27.20811 C ? C ? 126 1 + ATOM 3384 CE1 . TYR B 126 ? 11.35233 -1.61919 -21.93171 1.000 26.54180 C ? C ? 126 1 + ATOM 3385 CE2 . TYR B 126 ? 12.42153 -0.48948 -23.73951 1.000 30.76061 C ? C ? 126 1 + ATOM 3386 CZ . TYR B 126 ? 12.45376 -0.98821 -22.45861 1.000 25.27574 C ? C ? 126 1 + ATOM 3387 OH . TYR B 126 ? 13.59510 -0.85962 -21.69966 1.000 28.00625 O ? C ? 126 1 + ATOM 3388 N . GLN B 127 ? 6.29537 -1.47588 -23.18079 1.000 23.60854 N ? C ? 127 1 + ATOM 3389 CA . GLN B 127 ? 5.51644 -1.77464 -21.98564 1.000 25.05466 C ? C ? 127 1 + ATOM 3390 C . GLN B 127 ? 6.20368 -2.86983 -21.17472 1.000 25.12560 C ? C ? 127 1 + ATOM 3391 O . GLN B 127 ? 6.62816 -3.88780 -21.73000 1.000 26.60626 O ? C ? 127 1 + ATOM 3392 CB . GLN B 127 ? 4.10069 -2.20299 -22.37656 1.000 28.47194 C ? C ? 127 1 + ATOM 3393 CG . GLN B 127 ? 3.14454 -2.41262 -21.21804 1.000 28.23903 C ? C ? 127 1 + ATOM 3394 CD . GLN B 127 ? 2.45440 -1.13100 -20.77729 1.000 30.76470 C ? C ? 127 1 + ATOM 3395 OE1 . GLN B 127 ? 2.95387 -0.02662 -21.00208 1.000 25.59902 O ? C ? 127 1 + ATOM 3396 NE2 . GLN B 127 ? 1.29524 -1.27586 -20.14520 1.000 36.09858 N ? C ? 127 1 + ATOM 3397 N . CYS B 128 ? 6.31747 -2.65534 -19.86452 1.000 31.69132 N ? C ? 128 1 + ATOM 3398 CA . CYS B 128 ? 6.95894 -3.59956 -18.95835 1.000 29.20750 C ? C ? 128 1 + ATOM 3399 C . CYS B 128 ? 6.00504 -3.96539 -17.83527 1.000 27.99840 C ? C ? 128 1 + ATOM 3400 O . CYS B 128 ? 4.97715 -3.32153 -17.62304 1.000 31.59496 O ? C ? 128 1 + ATOM 3401 CB . CYS B 128 ? 8.24819 -3.03277 -18.34958 1.000 25.33371 C ? C ? 128 1 + ATOM 3402 SG . CYS B 128 ? 9.66649 -3.06800 -19.43617 1.000 40.00731 S ? C ? 128 1 + ATOM 3403 N . ALA B 129 ? 6.38062 -4.99892 -17.09349 1.000 26.64511 N ? C ? 129 1 + ATOM 3404 CA . ALA B 129 ? 5.61581 -5.46781 -15.95144 1.000 31.30172 C ? C ? 129 1 + ATOM 3405 C . ALA B 129 ? 6.55453 -5.71287 -14.78144 1.000 27.32217 C ? C ? 129 1 + ATOM 3406 O . ALA B 129 ? 7.63782 -6.28171 -14.94841 1.000 26.76110 O ? C ? 129 1 + ATOM 3407 CB . ALA B 129 ? 4.84431 -6.74988 -16.28315 1.000 28.64881 C ? C ? 129 1 + ATOM 3408 N . MET B 130 ? 6.13915 -5.26335 -13.60244 1.000 22.20654 N ? C ? 130 1 + ATOM 3409 CA . MET B 130 ? 6.87215 -5.53514 -12.37479 1.000 21.23846 C ? C ? 130 1 + ATOM 3410 C . MET B 130 ? 6.60588 -6.97446 -11.95235 1.000 24.94344 C ? C ? 130 1 + ATOM 3411 O . MET B 130 ? 5.45478 -7.34347 -11.69209 1.000 24.31048 O ? C ? 130 1 + ATOM 3412 CB . MET B 130 ? 6.44552 -4.56014 -11.28189 1.000 21.86344 C ? C ? 130 1 + ATOM 3413 CG . MET B 130 ? 7.23969 -4.68941 -10.00091 1.000 26.57446 C ? C ? 130 1 + ATOM 3414 SD . MET B 130 ? 8.98101 -4.30700 -10.25965 1.000 26.33987 S ? C ? 130 1 + ATOM 3415 CE . MET B 130 ? 8.91321 -2.52258 -10.39919 1.000 26.94007 C ? C ? 130 1 + ATOM 3416 N . ARG B 131 ? 7.65966 -7.78763 -11.89282 1.000 24.92111 N ? C ? 131 1 + ATOM 3417 CA . ARG B 131 ? 7.49714 -9.20556 -11.61207 1.000 26.42819 C ? C ? 131 1 + ATOM 3418 C . ARG B 131 ? 7.26118 -9.43602 -10.12061 1.000 29.86431 C ? C ? 131 1 + ATOM 3419 O . ARG B 131 ? 7.39251 -8.53205 -9.29122 1.000 22.34725 O ? C ? 131 1 + ATOM 3420 CB . ARG B 131 ? 8.72165 -9.99363 -12.07592 1.000 24.54467 C ? C ? 131 1 + ATOM 3421 CG . ARG B 131 ? 9.22683 -9.60718 -13.45088 1.000 30.08909 C ? C ? 131 1 + ATOM 3422 CD . ARG B 131 ? 8.44873 -10.26634 -14.54345 1.000 28.76640 C ? C ? 131 1 + ATOM 3423 NE . ARG B 131 ? 8.79060 -11.67691 -14.65251 1.000 30.95901 N ? C ? 131 1 + ATOM 3424 CZ . ARG B 131 ? 8.05916 -12.56666 -15.30536 1.000 34.78243 C ? C ? 131 1 + ATOM 3425 NH1 . ARG B 131 ? 6.93686 -12.22112 -15.91450 1.000 39.77094 N ? C ? 131 1 + ATOM 3426 NH2 . ARG B 131 ? 8.45922 -13.83504 -15.34164 1.000 46.14627 N ? C ? 131 1 + ATOM 3427 N . HIS B 132 ? 6.90681 -10.67996 -9.78538 1.000 31.00727 N ? C ? 132 1 + ATOM 3428 CA . HIS B 132 ? 6.72609 -11.04897 -8.38569 1.000 27.34860 C ? C ? 132 1 + ATOM 3429 C . HIS B 132 ? 7.99934 -10.82695 -7.57750 1.000 31.25478 C ? C ? 132 1 + ATOM 3430 O . HIS B 132 ? 7.92885 -10.48541 -6.39069 1.000 25.61004 O ? C ? 132 1 + ATOM 3431 CB . HIS B 132 ? 6.27850 -12.50647 -8.28452 1.000 27.36244 C ? C ? 132 1 + ATOM 3432 CG . HIS B 132 ? 6.04509 -12.97069 -6.88107 1.000 36.23315 C ? C ? 132 1 + ATOM 3433 ND1 . HIS B 132 ? 4.81580 -12.88438 -6.26342 1.000 37.91672 N ? C ? 132 1 + ATOM 3434 CD2 . HIS B 132 ? 6.88265 -13.52826 -5.97505 1.000 37.49355 C ? C ? 132 1 + ATOM 3435 CE1 . HIS B 132 ? 4.90510 -13.36985 -5.03812 1.000 40.39527 C ? C ? 132 1 + ATOM 3436 NE2 . HIS B 132 ? 6.14875 -13.76767 -4.83800 1.000 48.15079 N ? C ? 132 1 + ATOM 3437 N . ASN B 133 ? 9.16763 -11.00607 -8.19744 1.000 29.61574 N ? C ? 133 1 + ATOM 3438 CA . ASN B 133 ? 10.44694 -10.80810 -7.52760 1.000 30.57887 C ? C ? 133 1 + ATOM 3439 C . ASN B 133 ? 11.01925 -9.40282 -7.73994 1.000 27.31729 C ? C ? 133 1 + ATOM 3440 O . ASN B 133 ? 12.22617 -9.20008 -7.56116 1.000 28.33102 O ? C ? 133 1 + ATOM 3441 CB . ASN B 133 ? 11.44768 -11.87654 -7.98220 1.000 25.71851 C ? C ? 133 1 + ATOM 3442 CG . ASN B 133 ? 11.81312 -11.76281 -9.45517 1.000 30.13233 C ? C ? 133 1 + ATOM 3443 OD1 . ASN B 133 ? 11.22775 -10.97805 -10.20069 1.000 26.52470 O ? C ? 133 1 + ATOM 3444 ND2 . ASN B 133 ? 12.78197 -12.56460 -9.88222 1.000 31.33733 N ? C ? 133 1 + ATOM 3445 N . PHE B 134 ? 10.17755 -8.44151 -8.12826 1.000 27.15467 N ? C ? 134 1 + ATOM 3446 CA . PHE B 134 ? 10.54954 -7.02486 -8.22589 1.000 28.71701 C ? C ? 134 1 + ATOM 3447 C . PHE B 134 ? 11.65953 -6.78669 -9.24793 1.000 30.75662 C ? C ? 134 1 + ATOM 3448 O . PHE B 134 ? 12.50786 -5.90905 -9.07551 1.000 26.03946 O ? C ? 134 1 + ATOM 3449 CB . PHE B 134 ? 10.93899 -6.45154 -6.86079 1.000 23.20505 C ? C ? 134 1 + ATOM 3450 CG . PHE B 134 ? 9.78030 -6.29126 -5.92110 1.000 26.40782 C ? C ? 134 1 + ATOM 3451 CD1 . PHE B 134 ? 8.86184 -5.26733 -6.10290 1.000 26.88324 C ? C ? 134 1 + ATOM 3452 CD2 . PHE B 134 ? 9.60486 -7.16459 -4.85830 1.000 28.54403 C ? C ? 134 1 + ATOM 3453 CE1 . PHE B 134 ? 7.78684 -5.11933 -5.24557 1.000 27.30942 C ? C ? 134 1 + ATOM 3454 CE2 . PHE B 134 ? 8.53163 -7.02105 -3.99362 1.000 38.20453 C ? C ? 134 1 + ATOM 3455 CZ . PHE B 134 ? 7.62143 -5.99597 -4.18801 1.000 31.69438 C ? C ? 134 1 + ATOM 3456 N . THR B 135 ? 11.65303 -7.56632 -10.32248 1.000 24.78410 N ? C ? 135 1 + ATOM 3457 CA . THR B 135 ? 12.47534 -7.29357 -11.49106 1.000 20.01650 C ? C ? 135 1 + ATOM 3458 C . THR B 135 ? 11.56943 -6.93056 -12.65839 1.000 26.08189 C ? C ? 135 1 + ATOM 3459 O . THR B 135 ? 10.34298 -7.01928 -12.57141 1.000 28.08252 O ? C ? 135 1 + ATOM 3460 CB . THR B 135 ? 13.35886 -8.49657 -11.85183 1.000 23.81300 C ? C ? 135 1 + ATOM 3461 OG1 . THR B 135 ? 12.54267 -9.65777 -12.05282 1.000 25.61681 O ? C ? 135 1 + ATOM 3462 CG2 . THR B 135 ? 14.35987 -8.77985 -10.74725 1.000 24.43832 C ? C ? 135 1 + ATOM 3463 N . ILE B 136 ? 12.18434 -6.49229 -13.75783 1.000 24.34906 N ? C ? 136 1 + ATOM 3464 CA . ILE B 136 ? 11.46967 -6.27573 -15.00936 1.000 19.00698 C ? C ? 136 1 + ATOM 3465 C . ILE B 136 ? 12.30438 -6.84349 -16.14740 1.000 20.83149 C ? C ? 136 1 + ATOM 3466 O . ILE B 136 ? 13.52631 -6.97674 -16.05076 1.000 24.24026 O ? C ? 136 1 + ATOM 3467 CB . ILE B 136 ? 11.14129 -4.78767 -15.29420 1.000 21.38439 C ? C ? 136 1 + ATOM 3468 CG1 . ILE B 136 ? 12.41791 -3.97242 -15.50565 1.000 20.50124 C ? C ? 136 1 + ATOM 3469 CG2 . ILE B 136 ? 10.29005 -4.19149 -14.18580 1.000 22.89595 C ? C ? 136 1 + ATOM 3470 CD1 . ILE B 136 ? 12.15662 -2.57096 -15.99923 1.000 17.61168 C ? C ? 136 1 + ATOM 3471 N . LYS B 137 ? 11.61733 -7.18689 -17.23397 1.000 22.56820 N ? C ? 137 1 + ATOM 3472 CA . LYS B 137 ? 12.24759 -7.67571 -18.45941 1.000 24.57285 C ? C ? 137 1 + ATOM 3473 C . LYS B 137 ? 12.23832 -6.52238 -19.45415 1.000 26.41844 C ? C ? 137 1 + ATOM 3474 O . LYS B 137 ? 11.31968 -6.38158 -20.26535 1.000 31.93869 O ? C ? 137 1 + ATOM 3475 CB . LYS B 137 ? 11.51577 -8.89759 -19.00393 1.000 21.20879 C ? C ? 137 1 + ATOM 3476 CG . LYS B 137 ? 11.47831 -10.08428 -18.06445 1.000 24.58595 C ? C ? 137 1 + ATOM 3477 CD . LYS B 137 ? 10.57274 -11.17603 -18.62100 1.000 32.75087 C ? C ? 137 1 + ATOM 3478 CE . LYS B 137 ? 10.72868 -12.48394 -17.85901 1.000 31.18775 C ? C ? 137 1 + ATOM 3479 NZ . LYS B 137 ? 9.85809 -13.54758 -18.43411 1.000 38.20727 N ? C ? 137 1 + ATOM 3480 N . GLY B 138 ? 13.27066 -5.68172 -19.38453 1.000 29.30533 N ? C ? 138 1 + ATOM 3481 CA . GLY B 138 ? 13.37780 -4.52566 -20.23656 1.000 25.92306 C ? C ? 138 1 + ATOM 3482 C . GLY B 138 ? 14.45247 -4.67882 -21.29872 1.000 29.03786 C ? C ? 138 1 + ATOM 3483 O . GLY B 138 ? 15.03029 -5.74482 -21.49464 1.000 31.92635 O ? C ? 138 1 + ATOM 3484 N . SER B 139 ? 14.69579 -3.57572 -22.00141 1.000 28.94828 N ? C ? 139 1 + ATOM 3485 CA . SER B 139 ? 15.78892 -3.47576 -22.96387 1.000 29.29436 C ? C ? 139 1 + ATOM 3486 C . SER B 139 ? 16.60704 -2.24590 -22.59506 1.000 28.13932 C ? C ? 139 1 + ATOM 3487 O . SER B 139 ? 16.16447 -1.11164 -22.81213 1.000 23.46290 O ? C ? 139 1 + ATOM 3488 CB . SER B 139 ? 15.26726 -3.38547 -24.39628 1.000 30.03428 C ? C ? 139 1 + ATOM 3489 OG . SER B 139 ? 16.33752 -3.27497 -25.31408 1.000 35.64766 O ? C ? 139 1 + ATOM 3490 N . PHE B 140 ? 17.78816 -2.47548 -22.02335 1.000 24.90229 N ? C ? 140 1 + ATOM 3491 CA . PHE B 140 ? 18.64608 -1.41415 -21.51596 1.000 27.79255 C ? C ? 140 1 + ATOM 3492 C . PHE B 140 ? 20.09026 -1.72040 -21.87977 1.000 36.72405 C ? C ? 140 1 + ATOM 3493 O . PHE B 140 ? 20.55675 -2.84408 -21.67112 1.000 33.29131 O ? C ? 140 1 + ATOM 3494 CB . PHE B 140 ? 18.51884 -1.27416 -19.99354 1.000 27.64895 C ? C ? 140 1 + ATOM 3495 CG . PHE B 140 ? 17.14741 -0.87724 -19.52406 1.000 25.50380 C ? C ? 140 1 + ATOM 3496 CD1 . PHE B 140 ? 16.67085 0.40178 -19.74067 1.000 28.96369 C ? C ? 140 1 + ATOM 3497 CD2 . PHE B 140 ? 16.34634 -1.77739 -18.84064 1.000 28.48528 C ? C ? 140 1 + ATOM 3498 CE1 . PHE B 140 ? 15.41286 0.77393 -19.29793 1.000 30.90521 C ? C ? 140 1 + ATOM 3499 CE2 . PHE B 140 ? 15.08912 -1.41290 -18.39619 1.000 27.86795 C ? C ? 140 1 + ATOM 3500 CZ . PHE B 140 ? 14.62237 -0.13538 -18.62498 1.000 24.33910 C ? C ? 140 1 + ATOM 3501 N . LEU B 141 ? 20.79362 -0.72375 -22.41045 1.000 28.77271 N ? C ? 141 1 + ATOM 3502 CA . LEU B 141 ? 22.21335 -0.82221 -22.71287 1.000 30.36906 C ? C ? 141 1 + ATOM 3503 C . LEU B 141 ? 22.99860 0.05463 -21.74345 1.000 27.32475 C ? C ? 141 1 + ATOM 3504 O . LEU B 141 ? 22.43555 0.69235 -20.84917 1.000 26.05220 O ? C ? 141 1 + ATOM 3505 CB . LEU B 141 ? 22.48450 -0.42336 -24.16495 1.000 36.79544 C ? C ? 141 1 + ATOM 3506 CG . LEU B 141 ? 22.04672 -1.40477 -25.25432 1.000 42.48897 C ? C ? 141 1 + ATOM 3507 CD1 . LEU B 141 ? 22.14588 -0.75337 -26.61909 1.000 36.81084 C ? C ? 141 1 + ATOM 3508 CD2 . LEU B 141 ? 22.89088 -2.67044 -25.20364 1.000 34.95211 C ? C ? 141 1 + ATOM 3509 N . ASN B 142 ? 24.31682 0.07806 -21.92088 1.000 30.18809 N ? C ? 142 1 + ATOM 3510 CA . ASN B 142 ? 25.13973 0.98776 -21.13739 1.000 34.78667 C ? C ? 142 1 + ATOM 3511 C . ASN B 142 ? 24.71116 2.42532 -21.40543 1.000 31.05657 C ? C ? 142 1 + ATOM 3512 O . ASN B 142 ? 24.44780 2.80929 -22.54823 1.000 28.91493 O ? C ? 142 1 + ATOM 3513 CB . ASN B 142 ? 26.62158 0.79598 -21.47085 1.000 41.24156 C ? C ? 142 1 + ATOM 3514 CG . ASN B 142 ? 27.11097 -0.61848 -21.18162 1.000 52.50610 C ? C ? 142 1 + ATOM 3515 OD1 . ASN B 142 ? 26.60215 -1.29499 -20.28743 1.000 50.11673 O ? C ? 142 1 + ATOM 3516 ND2 . ASN B 142 ? 28.10507 -1.06855 -21.94008 1.000 54.95316 N ? C ? 142 1 + ATOM 3517 N . GLY B 143 ? 24.61132 3.21234 -20.33895 1.000 25.20514 N ? C ? 143 1 + ATOM 3518 CA . GLY B 143 ? 24.14991 4.58024 -20.44424 1.000 34.38956 C ? C ? 143 1 + ATOM 3519 C . GLY B 143 ? 22.64880 4.76495 -20.42836 1.000 24.97697 C ? C ? 143 1 + ATOM 3520 O . GLY B 143 ? 22.17814 5.88640 -20.65132 1.000 28.84092 O ? C ? 143 1 + ATOM 3521 N . SER B 144 ? 21.88142 3.71049 -20.17035 1.000 22.87109 N ? C ? 144 1 + ATOM 3522 CA . SER B 144 ? 20.43140 3.81419 -20.11854 1.000 22.10494 C ? C ? 144 1 + ATOM 3523 C . SER B 144 ? 19.90757 4.17328 -18.73671 1.000 23.43384 C ? C ? 144 1 + ATOM 3524 O . SER B 144 ? 18.70830 4.43556 -18.59699 1.000 21.02272 O ? C ? 144 1 + ATOM 3525 CB . SER B 144 ? 19.78988 2.49736 -20.56018 1.000 25.31242 C ? C ? 144 1 + ATOM 3526 OG . SER B 144 ? 20.04625 1.47015 -19.61907 1.000 21.32728 O ? C ? 144 1 + ATOM 3527 N . CYS B 145 ? 20.75905 4.16338 -17.71514 1.000 23.24392 N ? C ? 145 1 + ATOM 3528 CA . CYS B 145 ? 20.30429 4.49227 -16.37336 1.000 20.59220 C ? C ? 145 1 + ATOM 3529 C . CYS B 145 ? 19.75795 5.91391 -16.33654 1.000 21.16241 C ? C ? 145 1 + ATOM 3530 O . CYS B 145 ? 20.22932 6.80615 -17.04725 1.000 21.37767 O ? C ? 145 1 + ATOM 3531 CB . CYS B 145 ? 21.44240 4.31755 -15.37105 1.000 20.72562 C ? C ? 145 1 + ATOM 3532 SG . CYS B 145 ? 21.85394 2.57989 -15.07471 1.000 24.22911 S ? C ? 145 1 + ATOM 3533 N . GLY B 146 ? 18.73314 6.11249 -15.51246 1.000 21.98985 N ? C ? 146 1 + ATOM 3534 CA . GLY B 146 ? 17.97575 7.34136 -15.49370 1.000 25.12823 C ? C ? 146 1 + ATOM 3535 C . GLY B 146 ? 16.68910 7.29039 -16.29185 1.000 23.89272 C ? C ? 146 1 + ATOM 3536 O . GLY B 146 ? 15.80094 8.12004 -16.06146 1.000 22.44409 O ? C ? 146 1 + ATOM 3537 N . SER B 147 ? 16.57859 6.34875 -17.23047 1.000 24.41896 N ? C ? 147 1 + ATOM 3538 CA . SER B 147 ? 15.32607 6.11156 -17.93434 1.000 20.28056 C ? C ? 147 1 + ATOM 3539 C . SER B 147 ? 14.22496 5.74814 -16.94698 1.000 19.73866 C ? C ? 147 1 + ATOM 3540 O . SER B 147 ? 14.45098 5.01482 -15.98056 1.000 19.26726 O ? C ? 147 1 + ATOM 3541 CB . SER B 147 ? 15.50186 4.98841 -18.95734 1.000 20.44214 C ? C ? 147 1 + ATOM 3542 OG . SER B 147 ? 16.36058 5.37952 -20.01307 1.000 22.67827 O ? C ? 147 1 + ATOM 3543 N . VAL B 148 ? 13.01997 6.24547 -17.20638 1.000 19.97809 N ? C ? 148 1 + ATOM 3544 CA . VAL B 148 ? 11.93083 6.15724 -16.24439 1.000 19.77077 C ? C ? 148 1 + ATOM 3545 C . VAL B 148 ? 10.79314 5.31609 -16.81090 1.000 20.17531 C ? C ? 148 1 + ATOM 3546 O . VAL B 148 ? 10.63313 5.17899 -18.02704 1.000 19.85790 O ? C ? 148 1 + ATOM 3547 CB . VAL B 148 ? 11.42284 7.55913 -15.84889 1.000 20.41097 C ? C ? 148 1 + ATOM 3548 CG1 . VAL B 148 ? 12.54950 8.36957 -15.23456 1.000 20.56438 C ? C ? 148 1 + ATOM 3549 CG2 . VAL B 148 ? 10.84331 8.27226 -17.06362 1.000 21.14436 C ? C ? 148 1 + ATOM 3550 N . GLY B 149 ? 10.00503 4.74746 -15.89885 1.000 19.36755 N ? C ? 149 1 + ATOM 3551 CA . GLY B 149 ? 8.78372 4.04312 -16.23875 1.000 19.35149 C ? C ? 149 1 + ATOM 3552 C . GLY B 149 ? 7.58935 4.82242 -15.71012 1.000 22.36206 C ? C ? 149 1 + ATOM 3553 O . GLY B 149 ? 7.68937 5.50290 -14.68755 1.000 21.05183 O ? C ? 149 1 + ATOM 3554 N . PHE B 150 ? 6.46586 4.72785 -16.41373 1.000 20.70167 N ? C ? 150 1 + ATOM 3555 CA . PHE B 150 ? 5.34654 5.60758 -16.09915 1.000 23.12939 C ? C ? 150 1 + ATOM 3556 C . PHE B 150 ? 4.03734 5.00501 -16.58495 1.000 23.72979 C ? C ? 150 1 + ATOM 3557 O . PHE B 150 ? 4.01033 4.14047 -17.46613 1.000 21.04780 O ? C ? 150 1 + ATOM 3558 CB . PHE B 150 ? 5.53989 6.99243 -16.72499 1.000 21.91221 C ? C ? 150 1 + ATOM 3559 CG . PHE B 150 ? 5.53177 6.98027 -18.22698 1.000 22.76001 C ? C ? 150 1 + ATOM 3560 CD1 . PHE B 150 ? 6.66059 6.60089 -18.93455 1.000 21.65196 C ? C ? 150 1 + ATOM 3561 CD2 . PHE B 150 ? 4.39380 7.34171 -18.93226 1.000 25.92360 C ? C ? 150 1 + ATOM 3562 CE1 . PHE B 150 ? 6.65594 6.58272 -20.31495 1.000 28.86611 C ? C ? 150 1 + ATOM 3563 CE2 . PHE B 150 ? 4.38327 7.32486 -20.31818 1.000 30.16335 C ? C ? 150 1 + ATOM 3564 CZ . PHE B 150 ? 5.51636 6.94649 -21.00893 1.000 25.77629 C ? C ? 150 1 + ATOM 3565 N . ASN B 151 ? 2.95034 5.48585 -15.98603 1.000 22.23769 N ? C ? 151 1 + ATOM 3566 CA . ASN B 151 ? 1.59507 5.31224 -16.48282 1.000 26.01011 C ? C ? 151 1 + ATOM 3567 C . ASN B 151 ? 0.98018 6.68685 -16.71525 1.000 29.86007 C ? C ? 151 1 + ATOM 3568 O . ASN B 151 ? 1.49244 7.70720 -16.24751 1.000 27.88076 O ? C ? 151 1 + ATOM 3569 CB . ASN B 151 ? 0.73833 4.50074 -15.50464 1.000 23.01714 C ? C ? 151 1 + ATOM 3570 CG . ASN B 151 ? 1.14130 3.04299 -15.45196 1.000 28.50589 C ? C ? 151 1 + ATOM 3571 OD1 . ASN B 151 ? 0.68276 2.23637 -16.25665 1.000 29.47705 O ? C ? 151 1 + ATOM 3572 ND2 . ASN B 151 ? 2.00410 2.69628 -14.50229 1.000 28.28184 N ? C ? 151 1 + ATOM 3573 N . ILE B 152 ? -0.12686 6.71556 -17.45436 1.000 29.27617 N ? C ? 152 1 + ATOM 3574 CA . ILE B 152 ? -0.83881 7.95579 -17.74240 1.000 38.65782 C ? C ? 152 1 + ATOM 3575 C . ILE B 152 ? -2.31810 7.75161 -17.45239 1.000 34.53849 C ? C ? 152 1 + ATOM 3576 O . ILE B 152 ? -2.91275 6.76380 -17.89790 1.000 39.72924 O ? C ? 152 1 + ATOM 3577 CB . ILE B 152 ? -0.63183 8.41966 -19.19752 1.000 38.25013 C ? C ? 152 1 + ATOM 3578 CG1 . ILE B 152 ? 0.85432 8.63508 -19.48176 1.000 27.19345 C ? C ? 152 1 + ATOM 3579 CG2 . ILE B 152 ? -1.40283 9.70341 -19.46563 1.000 31.16418 C ? C ? 152 1 + ATOM 3580 CD1 . ILE B 152 ? 1.13445 9.18094 -20.85753 1.000 37.92470 C ? C ? 152 1 + ATOM 3581 N . ASP B 153 ? -2.90373 8.68421 -16.70330 1.000 47.27742 N ? C ? 153 1 + ATOM 3582 CA . ASP B 153 ? -4.33302 8.71900 -16.39848 1.000 49.43367 C ? C ? 153 1 + ATOM 3583 C . ASP B 153 ? -4.86245 10.04050 -16.94720 1.000 52.90597 C ? C ? 153 1 + ATOM 3584 O . ASP B 153 ? -4.83008 11.06507 -16.26091 1.000 54.97287 O ? C ? 153 1 + ATOM 3585 CB . ASP B 153 ? -4.58011 8.58505 -14.90149 1.000 56.88961 C ? C ? 153 1 + ATOM 3586 CG . ASP B 153 ? -3.77095 7.46303 -14.27788 1.000 75.36268 C ? C ? 153 1 + ATOM 3587 OD1 . ASP B 153 ? -2.53105 7.60365 -14.18136 1.000 64.96128 O ? C ? 153 1 + ATOM 3588 OD2 . ASP B 153 ? -4.37392 6.43953 -13.88770 1.000 83.38304 O ? C ? 153 1 + ATOM 3589 N . TYR B 154 ? -5.34840 10.00201 -18.18895 1.000 55.67224 N ? C ? 154 1 + ATOM 3590 CA . TYR B 154 ? -5.71704 11.18762 -18.95850 1.000 54.73846 C ? C ? 154 1 + ATOM 3591 C . TYR B 154 ? -4.52145 12.11475 -19.14606 1.000 55.28868 C ? C ? 154 1 + ATOM 3592 O . TYR B 154 ? -3.74714 11.95121 -20.09564 1.000 55.31430 O ? C ? 154 1 + ATOM 3593 CB . TYR B 154 ? -6.87421 11.94962 -18.30522 1.000 52.28749 C ? C ? 154 1 + ATOM 3594 CG . TYR B 154 ? -7.51388 12.96191 -19.23227 1.000 58.47779 C ? C ? 154 1 + ATOM 3595 CD1 . TYR B 154 ? -7.43014 12.81428 -20.61306 1.000 68.37583 C ? C ? 154 1 + ATOM 3596 CD2 . TYR B 154 ? -8.18835 14.07078 -18.73174 1.000 68.71587 C ? C ? 154 1 + ATOM 3597 CE1 . TYR B 154 ? -8.00779 13.73513 -21.46939 1.000 67.70544 C ? C ? 154 1 + ATOM 3598 CE2 . TYR B 154 ? -8.77019 14.99952 -19.58252 1.000 58.44340 C ? C ? 154 1 + ATOM 3599 CZ . TYR B 154 ? -8.67585 14.82580 -20.94972 1.000 63.60633 C ? C ? 154 1 + ATOM 3600 OH . TYR B 154 ? -9.25016 15.74275 -21.80094 1.000 66.05062 O ? C ? 154 1 + ATOM 3601 N . ASP B 155 ? -4.36194 13.09225 -18.25279 1.000 45.53363 N ? C ? 155 1 + ATOM 3602 CA . ASP B 155 ? -3.30187 14.08476 -18.38412 1.000 54.16635 C ? C ? 155 1 + ATOM 3603 C . ASP B 155 ? -2.29005 14.03674 -17.24453 1.000 40.29974 C ? C ? 155 1 + ATOM 3604 O . ASP B 155 ? -1.41090 14.90412 -17.17830 1.000 44.07857 O ? C ? 155 1 + ATOM 3605 CB . ASP B 155 ? -3.90090 15.49408 -18.49593 1.000 50.94146 C ? C ? 155 1 + ATOM 3606 CG . ASP B 155 ? -4.74346 15.87858 -17.28771 1.000 50.22208 C ? C ? 155 1 + ATOM 3607 OD1 . ASP B 155 ? -4.96004 15.02949 -16.39477 1.000 54.46763 O ? C ? 155 1 + ATOM 3608 OD2 . ASP B 155 ? -5.19213 17.04288 -17.23370 1.000 49.68113 O ? C ? 155 1 + ATOM 3609 N . CYS B 156 ? -2.37814 13.05225 -16.35437 1.000 41.48254 N ? C ? 156 1 + ATOM 3610 CA . CYS B 156 ? -1.49440 12.95851 -15.19834 1.000 45.95258 C ? C ? 156 1 + ATOM 3611 C . CYS B 156 ? -0.53370 11.78916 -15.38625 1.000 36.52715 C ? C ? 156 1 + ATOM 3612 O . CYS B 156 ? -0.96688 10.64325 -15.56441 1.000 37.14431 O ? C ? 156 1 + ATOM 3613 CB . CYS B 156 ? -2.29791 12.79777 -13.90739 1.000 44.51637 C ? C ? 156 1 + ATOM 3614 SG . CYS B 156 ? -1.29774 12.76843 -12.39639 1.000 44.11089 S ? C ? 156 1 + ATOM 3615 N . VAL B 157 ? 0.76389 12.08148 -15.33393 1.000 31.41865 N ? C ? 157 1 + ATOM 3616 CA . VAL B 157 ? 1.80935 11.07725 -15.50754 1.000 32.26754 C ? C ? 157 1 + ATOM 3617 C . VAL B 157 ? 2.21903 10.55469 -14.13629 1.000 35.62209 C ? C ? 157 1 + ATOM 3618 O . VAL B 157 ? 2.67877 11.32167 -13.28299 1.000 27.35038 O ? C ? 157 1 + ATOM 3619 CB . VAL B 157 ? 3.01999 11.66079 -16.25184 1.000 27.58138 C ? C ? 157 1 + ATOM 3620 CG1 . VAL B 157 ? 4.08873 10.58880 -16.46083 1.000 25.15755 C ? C ? 157 1 + ATOM 3621 CG2 . VAL B 157 ? 2.58814 12.28237 -17.57535 1.000 27.74299 C ? C ? 157 1 + ATOM 3622 N . SER B 158 ? 2.06435 9.24982 -13.92257 1.000 25.35003 N ? C ? 158 1 + ATOM 3623 CA . SER B 158 ? 2.48006 8.61024 -12.67590 1.000 24.72302 C ? C ? 158 1 + ATOM 3624 C . SER B 158 ? 3.84006 7.96751 -12.91183 1.000 23.47487 C ? C ? 158 1 + ATOM 3625 O . SER B 158 ? 3.94114 6.91498 -13.54583 1.000 25.41599 O ? C ? 158 1 + ATOM 3626 CB . SER B 158 ? 1.45284 7.58537 -12.20724 1.000 26.77908 C ? C ? 158 1 + ATOM 3627 OG . SER B 158 ? 0.28501 8.21911 -11.71760 1.000 36.21926 O ? C ? 158 1 + ATOM 3628 N . PHE B 159 ? 4.88947 8.60858 -12.40909 1.000 27.46390 N ? C ? 159 1 + ATOM 3629 CA . PHE B 159 ? 6.22495 8.03621 -12.48158 1.000 22.15665 C ? C ? 159 1 + ATOM 3630 C . PHE B 159 ? 6.37436 6.96585 -11.41119 1.000 22.83111 C ? C ? 159 1 + ATOM 3631 O . PHE B 159 ? 6.02303 7.18341 -10.24593 1.000 25.79800 O ? C ? 159 1 + ATOM 3632 CB . PHE B 159 ? 7.28357 9.12275 -12.31038 1.000 22.31571 C ? C ? 159 1 + ATOM 3633 CG . PHE B 159 ? 7.32305 10.09701 -13.44347 1.000 23.36661 C ? C ? 159 1 + ATOM 3634 CD1 . PHE B 159 ? 7.87878 9.73640 -14.65885 1.000 22.48506 C ? C ? 159 1 + ATOM 3635 CD2 . PHE B 159 ? 6.78728 11.36576 -13.30404 1.000 24.05868 C ? C ? 159 1 + ATOM 3636 CE1 . PHE B 159 ? 7.90755 10.62452 -15.71355 1.000 23.21490 C ? C ? 159 1 + ATOM 3637 CE2 . PHE B 159 ? 6.81403 12.25968 -14.35620 1.000 24.79048 C ? C ? 159 1 + ATOM 3638 CZ . PHE B 159 ? 7.37634 11.88866 -15.56257 1.000 24.37052 C ? C ? 159 1 + ATOM 3639 N . CYS B 160 ? 6.88590 5.80429 -11.80528 1.000 21.08092 N ? C ? 160 1 + ATOM 3640 CA . CYS B 160 ? 6.98742 4.68763 -10.87926 1.000 20.41738 C ? C ? 160 1 + ATOM 3641 C . CYS B 160 ? 8.32730 3.97093 -10.89526 1.000 20.98635 C ? C ? 160 1 + ATOM 3642 O . CYS B 160 ? 8.60151 3.21133 -9.95856 1.000 23.04497 O ? C ? 160 1 + ATOM 3643 CB . CYS B 160 ? 5.87938 3.66113 -11.15749 1.000 20.44901 C ? C ? 160 1 + ATOM 3644 SG . CYS B 160 ? 5.87219 3.00598 -12.83788 1.000 28.53399 S ? C ? 160 1 + ATOM 3645 N . TYR B 161 ? 9.17287 4.18570 -11.89881 1.000 19.33288 N ? C ? 161 1 + ATOM 3646 CA . TYR B 161 ? 10.39292 3.40879 -12.04446 1.000 18.80640 C ? C ? 161 1 + ATOM 3647 C . TYR B 161 ? 11.50618 4.29942 -12.57189 1.000 18.84788 C ? C ? 161 1 + ATOM 3648 O . TYR B 161 ? 11.26389 5.20495 -13.37335 1.000 19.17305 O ? C ? 161 1 + ATOM 3649 CB . TYR B 161 ? 10.17654 2.22110 -12.99371 1.000 19.63492 C ? C ? 161 1 + ATOM 3650 CG . TYR B 161 ? 11.39663 1.35193 -13.20250 1.000 21.29192 C ? C ? 161 1 + ATOM 3651 CD1 . TYR B 161 ? 11.68488 0.30962 -12.32872 1.000 25.72677 C ? C ? 161 1 + ATOM 3652 CD2 . TYR B 161 ? 12.25536 1.56409 -14.27848 1.000 18.13644 C ? C ? 161 1 + ATOM 3653 CE1 . TYR B 161 ? 12.79520 -0.49279 -12.51326 1.000 17.96179 C ? C ? 161 1 + ATOM 3654 CE2 . TYR B 161 ? 13.36810 0.76855 -14.47110 1.000 18.05910 C ? C ? 161 1 + ATOM 3655 CZ . TYR B 161 ? 13.63418 -0.25950 -13.58363 1.000 17.97321 C ? C ? 161 1 + ATOM 3656 OH . TYR B 161 ? 14.74085 -1.05686 -13.76372 1.000 18.09483 O ? C ? 161 1 + ATOM 3657 N . MET B 162 ? 12.72324 4.04607 -12.10645 1.000 18.66778 N ? C ? 162 1 + ATOM 3658 CA . MET B 162 ? 13.91897 4.60359 -12.71917 1.000 22.62867 C ? C ? 162 1 + ATOM 3659 C . MET B 162 ? 14.95872 3.49754 -12.78619 1.000 19.42718 C ? C ? 162 1 + ATOM 3660 O . MET B 162 ? 15.13368 2.74542 -11.82368 1.000 18.41879 O ? C ? 162 1 + ATOM 3661 CB . MET B 162 ? 14.45403 5.81243 -11.94344 1.000 19.08170 C ? C ? 162 1 + ATOM 3662 CG . MET B 162 ? 15.78409 6.33665 -12.45619 1.000 19.27768 C ? C ? 162 1 + ATOM 3663 SD . MET B 162 ? 16.29936 7.85502 -11.61936 1.000 25.82978 S ? C ? 162 1 + ATOM 3664 CE . MET B 162 ? 15.30642 9.08624 -12.46964 1.000 20.32016 C ? C ? 162 1 + ATOM 3665 N . HIS B 163 ? 15.63530 3.39214 -13.92603 1.000 21.15251 N ? C ? 163 1 + ATOM 3666 CA . HIS B 163 ? 16.49741 2.24858 -14.17723 1.000 22.73363 C ? C ? 163 1 + ATOM 3667 C . HIS B 163 ? 17.87740 2.44415 -13.55992 1.000 22.82329 C ? C ? 163 1 + ATOM 3668 O . HIS B 163 ? 18.44127 3.54230 -13.59546 1.000 19.18142 O ? C ? 163 1 + ATOM 3669 CB . HIS B 163 ? 16.62909 1.99620 -15.67572 1.000 18.85676 C ? C ? 163 1 + ATOM 3670 CG . HIS B 163 ? 17.47345 0.80676 -15.99809 1.000 20.22163 C ? C ? 163 1 + ATOM 3671 ND1 . HIS B 163 ? 17.22136 -0.44359 -15.47454 1.000 19.80777 N ? C ? 163 1 + ATOM 3672 CD2 . HIS B 163 ? 18.58326 0.67986 -16.76272 1.000 21.08290 C ? C ? 163 1 + ATOM 3673 CE1 . HIS B 163 ? 18.13102 -1.29343 -15.91653 1.000 20.33795 C ? C ? 163 1 + ATOM 3674 NE2 . HIS B 163 ? 18.96922 -0.63742 -16.69950 1.000 23.05571 N ? C ? 163 1 + ATOM 3675 N . HIS B 164 ? 18.42390 1.35414 -12.99810 1.000 20.49821 N ? C ? 164 1 + ATOM 3676 CA . HIS B 164 ? 19.69863 1.35141 -12.28333 1.000 19.30383 C ? C ? 164 1 + ATOM 3677 C . HIS B 164 ? 20.64009 0.22830 -12.69692 1.000 20.72789 C ? C ? 164 1 + ATOM 3678 O . HIS B 164 ? 21.84673 0.46350 -12.78685 1.000 25.07763 O ? C ? 164 1 + ATOM 3679 CB . HIS B 164 ? 19.47363 1.26349 -10.76242 1.000 19.20892 C ? C ? 164 1 + ATOM 3680 CG . HIS B 164 ? 19.13181 2.57044 -10.11893 1.000 19.77344 C ? C ? 164 1 + ATOM 3681 ND1 . HIS B 164 ? 17.90469 3.17709 -10.27857 1.000 23.87583 N ? C ? 164 1 + ATOM 3682 CD2 . HIS B 164 ? 19.84490 3.37580 -9.29630 1.000 19.39483 C ? C ? 164 1 + ATOM 3683 CE1 . HIS B 164 ? 17.87864 4.30457 -9.59164 1.000 19.04960 C ? C ? 164 1 + ATOM 3684 NE2 . HIS B 164 ? 19.04347 4.44848 -8.98553 1.000 23.84998 N ? C ? 164 1 + ATOM 3685 N . MET B 165 ? 20.14038 -0.98944 -12.92017 1.000 19.67417 N ? C ? 165 1 + ATOM 3686 CA . MET B 165 ? 21.07157 -2.10001 -13.09009 1.000 20.30012 C ? C ? 165 1 + ATOM 3687 C . MET B 165 ? 20.44407 -3.25939 -13.85349 1.000 23.40567 C ? C ? 165 1 + ATOM 3688 O . MET B 165 ? 19.22090 -3.37921 -13.97105 1.000 22.33325 O ? C ? 165 1 + ATOM 3689 CB . MET B 165 ? 21.57302 -2.60806 -11.73793 1.000 23.16897 C ? C ? 165 1 + ATOM 3690 CG . MET B 165 ? 20.53394 -3.42105 -10.99993 1.000 26.36676 C ? C ? 165 1 + ATOM 3691 SD . MET B 165 ? 21.10211 -3.98861 -9.39500 1.000 49.86239 S ? C ? 165 1 + ATOM 3692 CE . MET B 165 ? 21.39037 -2.41639 -8.60624 1.000 30.53298 C ? C ? 165 1 + ATOM 3693 N . VAL B 166 ? 21.31967 -4.12532 -14.35381 1.000 24.45585 N ? C ? 166 1 + ATOM 3694 CA . VAL B 166 ? 20.94425 -5.41842 -14.90782 1.000 28.63835 C ? C ? 166 1 + ATOM 3695 C . VAL B 166 ? 21.49080 -6.50085 -13.98315 1.000 27.81853 C ? C ? 166 1 + ATOM 3696 O . VAL B 166 ? 22.54215 -6.33803 -13.35307 1.000 25.69920 O ? C ? 166 1 + ATOM 3697 CB . VAL B 166 ? 21.46551 -5.58842 -16.35216 1.000 24.05648 C ? C ? 166 1 + ATOM 3698 CG1 . VAL B 166 ? 22.98327 -5.49271 -16.38581 1.000 25.63728 C ? C ? 166 1 + ATOM 3699 CG2 . VAL B 166 ? 20.98448 -6.89999 -16.95558 1.000 25.07979 C ? C ? 166 1 + ATOM 3700 N . LEU B 167 ? 20.75919 -7.59634 -13.88334 1.000 29.48499 N ? C ? 167 1 + ATOM 3701 CA . LEU B 167 ? 21.09004 -8.72177 -13.02516 1.000 26.83408 C ? C ? 167 1 + ATOM 3702 C . LEU B 167 ? 21.73197 -9.83730 -13.83493 1.000 32.38968 C ? C ? 167 1 + ATOM 3703 O . LEU B 167 ? 21.68046 -9.83872 -15.06894 1.000 33.85710 O ? C ? 167 1 + ATOM 3704 CB . LEU B 167 ? 19.82722 -9.22570 -12.32560 1.000 35.46609 C ? C ? 167 1 + ATOM 3705 CG . LEU B 167 ? 19.08310 -8.20489 -11.46327 1.000 29.87765 C ? C ? 167 1 + ATOM 3706 CD1 . LEU B 167 ? 18.03225 -8.91851 -10.64639 1.000 37.11877 C ? C ? 167 1 + ATOM 3707 CD2 . LEU B 167 ? 20.03798 -7.42735 -10.57004 1.000 27.58379 C ? C ? 167 1 + ATOM 3708 N . PRO B 168 ? 22.38147 -10.80093 -13.16832 1.000 28.52122 N ? C ? 168 1 + ATOM 3709 CA . PRO B 168 ? 23.00434 -11.90929 -13.91457 1.000 34.65407 C ? C ? 168 1 + ATOM 3710 C . PRO B 168 ? 22.03372 -12.67572 -14.79690 1.000 34.45569 C ? C ? 168 1 + ATOM 3711 O . PRO B 168 ? 22.43347 -13.15729 -15.86431 1.000 35.02558 O ? C ? 168 1 + ATOM 3712 CB . PRO B 168 ? 23.58031 -12.79181 -12.79961 1.000 31.90119 C ? C ? 168 1 + ATOM 3713 CG . PRO B 168 ? 23.87005 -11.82676 -11.69133 1.000 28.26832 C ? C ? 168 1 + ATOM 3714 CD . PRO B 168 ? 22.74623 -10.83076 -11.73861 1.000 30.08315 C ? C ? 168 1 + ATOM 3715 N . THR B 169 ? 20.76655 -12.79312 -14.39456 1.000 32.34351 N ? C ? 169 1 + ATOM 3716 CA . THR B 169 ? 19.76089 -13.45879 -15.21728 1.000 35.81950 C ? C ? 169 1 + ATOM 3717 C . THR B 169 ? 19.36881 -12.65282 -16.44882 1.000 36.13424 C ? C ? 169 1 + ATOM 3718 O . THR B 169 ? 18.57425 -13.14465 -17.25775 1.000 32.73986 O ? C ? 169 1 + ATOM 3719 CB . THR B 169 ? 18.50642 -13.75637 -14.38799 1.000 29.02101 C ? C ? 169 1 + ATOM 3720 OG1 . THR B 169 ? 18.20741 -12.63259 -13.54919 1.000 38.74989 O ? C ? 169 1 + ATOM 3721 CG2 . THR B 169 ? 18.70799 -14.99284 -13.52385 1.000 25.04428 C ? C ? 169 1 + ATOM 3722 N . GLY B 170 ? 19.88935 -11.43963 -16.61444 1.000 36.33213 N ? C ? 170 1 + ATOM 3723 CA . GLY B 170 ? 19.51737 -10.59865 -17.73010 1.000 29.77625 C ? C ? 170 1 + ATOM 3724 C . GLY B 170 ? 18.29873 -9.73385 -17.50067 1.000 33.82162 C ? C ? 170 1 + ATOM 3725 O . GLY B 170 ? 17.95668 -8.93075 -18.37930 1.000 40.28297 O ? C ? 170 1 + ATOM 3726 N . VAL B 171 ? 17.62785 -9.87622 -16.35799 1.000 29.72777 N ? C ? 171 1 + ATOM 3727 CA . VAL B 171 ? 16.49445 -9.02740 -16.00930 1.000 26.60922 C ? C ? 171 1 + ATOM 3728 C . VAL B 171 ? 17.02835 -7.72293 -15.43479 1.000 25.96506 C ? C ? 171 1 + ATOM 3729 O . VAL B 171 ? 18.24144 -7.55807 -15.26851 1.000 28.30693 O ? C ? 171 1 + ATOM 3730 CB . VAL B 171 ? 15.54584 -9.73185 -15.02303 1.000 28.55520 C ? C ? 171 1 + ATOM 3731 CG1 . VAL B 171 ? 14.96577 -10.98782 -15.65781 1.000 24.59893 C ? C ? 171 1 + ATOM 3732 CG2 . VAL B 171 ? 16.27899 -10.07370 -13.73665 1.000 32.92762 C ? C ? 171 1 + ATOM 3733 N . HIS B 172 ? 16.13323 -6.78932 -15.12499 1.000 29.13724 N ? C ? 172 1 + ATOM 3734 CA . HIS B 172 ? 16.52700 -5.43885 -14.75724 1.000 27.17047 C ? C ? 172 1 + ATOM 3735 C . HIS B 172 ? 15.90703 -5.04434 -13.42424 1.000 25.06427 C ? C ? 172 1 + ATOM 3736 O . HIS B 172 ? 14.86634 -5.56669 -13.01471 1.000 21.70067 O ? C ? 172 1 + ATOM 3737 CB . HIS B 172 ? 16.12843 -4.44547 -15.84684 1.000 21.03895 C ? C ? 172 1 + ATOM 3738 CG . HIS B 172 ? 16.78208 -4.71911 -17.16173 1.000 26.24196 C ? C ? 172 1 + ATOM 3739 ND1 . HIS B 172 ? 16.16916 -5.44269 -18.16126 1.000 24.26303 N ? C ? 172 1 + ATOM 3740 CD2 . HIS B 172 ? 18.00912 -4.39259 -17.63107 1.000 25.89403 C ? C ? 172 1 + ATOM 3741 CE1 . HIS B 172 ? 16.98345 -5.53581 -19.19689 1.000 24.00711 C ? C ? 172 1 + ATOM 3742 NE2 . HIS B 172 ? 18.10580 -4.90554 -18.90184 1.000 35.23206 N ? C ? 172 1 + ATOM 3743 N . ALA B 173 ? 16.56833 -4.10572 -12.74965 1.000 18.86393 N ? C ? 173 1 + ATOM 3744 CA . ALA B 173 ? 16.15344 -3.65797 -11.43014 1.000 18.77690 C ? C ? 173 1 + ATOM 3745 C . ALA B 173 ? 16.35997 -2.15523 -11.31411 1.000 21.68547 C ? C ? 173 1 + ATOM 3746 O . ALA B 173 ? 17.29517 -1.59844 -11.89760 1.000 18.72652 O ? C ? 173 1 + ATOM 3747 CB . ALA B 173 ? 16.93147 -4.38334 -10.32618 1.000 21.68861 C ? C ? 173 1 + ATOM 3748 N . GLY B 174 ? 15.48621 -1.50523 -10.55644 1.000 18.62647 N ? C ? 174 1 + ATOM 3749 CA . GLY B 174 ? 15.57526 -0.07544 -10.38503 1.000 20.54003 C ? C ? 174 1 + ATOM 3750 C . GLY B 174 ? 14.81675 0.37404 -9.15950 1.000 20.41580 C ? C ? 174 1 + ATOM 3751 O . GLY B 174 ? 14.43917 -0.43220 -8.30860 1.000 23.02272 O ? C ? 174 1 + ATOM 3752 N . THR B 175 ? 14.58328 1.68058 -9.09114 1.000 18.60045 N ? C ? 175 1 + ATOM 3753 CA . THR B 175 ? 13.97896 2.31152 -7.93065 1.000 21.61633 C ? C ? 175 1 + ATOM 3754 C . THR B 175 ? 12.70293 3.04376 -8.32461 1.000 19.02447 C ? C ? 175 1 + ATOM 3755 O . THR B 175 ? 12.43316 3.27981 -9.50577 1.000 18.83241 O ? C ? 175 1 + ATOM 3756 CB . THR B 175 ? 14.94945 3.30460 -7.26977 1.000 19.15985 C ? C ? 175 1 + ATOM 3757 OG1 . THR B 175 ? 15.14486 4.43020 -8.13317 1.000 19.10782 O ? C ? 175 1 + ATOM 3758 CG2 . THR B 175 ? 16.28606 2.64620 -7.02470 1.000 19.18711 C ? C ? 175 1 + ATOM 3759 N . ASP B 176 ? 11.91128 3.39690 -7.31364 1.000 21.30417 N ? C ? 176 1 + ATOM 3760 CA . ASP B 176 ? 10.87206 4.39012 -7.52005 1.000 22.60507 C ? C ? 176 1 + ATOM 3761 C . ASP B 176 ? 11.50320 5.78201 -7.54844 1.000 24.75063 C ? C ? 176 1 + ATOM 3762 O . ASP B 176 ? 12.69962 5.95611 -7.29697 1.000 22.37322 O ? C ? 176 1 + ATOM 3763 CB . ASP B 176 ? 9.78874 4.29075 -6.43956 1.000 23.85296 C ? C ? 176 1 + ATOM 3764 CG . ASP B 176 ? 10.34003 4.40229 -5.01848 1.000 28.96186 C ? C ? 176 1 + ATOM 3765 OD1 . ASP B 176 ? 11.21862 5.25285 -4.75985 1.000 27.83932 O ? C ? 176 1 + ATOM 3766 OD2 . ASP B 176 ? 9.85630 3.65083 -4.14206 1.000 30.97472 O ? C ? 176 1 + ATOM 3767 N . LEU B 177 ? 10.68731 6.79030 -7.84381 1.000 20.57209 N ? C ? 177 1 + ATOM 3768 CA . LEU B 177 ? 11.27697 8.11641 -7.97902 1.000 22.25985 C ? C ? 177 1 + ATOM 3769 C . LEU B 177 ? 11.66178 8.73685 -6.64241 1.000 25.59053 C ? C ? 177 1 + ATOM 3770 O . LEU B 177 ? 12.15076 9.87196 -6.62825 1.000 26.45863 O ? C ? 177 1 + ATOM 3771 CB . LEU B 177 ? 10.33542 9.04632 -8.74577 1.000 22.91167 C ? C ? 177 1 + ATOM 3772 CG . LEU B 177 ? 10.60989 9.11251 -10.25281 1.000 23.43435 C ? C ? 177 1 + ATOM 3773 CD1 . LEU B 177 ? 12.00080 9.66498 -10.52129 1.000 21.03942 C ? C ? 177 1 + ATOM 3774 CD2 . LEU B 177 ? 10.44075 7.74085 -10.91138 1.000 23.07624 C ? C ? 177 1 + ATOM 3775 N . GLU B 178 ? 11.47029 8.03490 -5.52974 1.000 25.04652 N ? C ? 178 1 + ATOM 3776 CA . GLU B 178 ? 12.01914 8.47179 -4.25499 1.000 28.04922 C ? C ? 178 1 + ATOM 3777 C . GLU B 178 ? 13.35048 7.80761 -3.93753 1.000 22.80308 C ? C ? 178 1 + ATOM 3778 O . GLU B 178 ? 13.92640 8.07986 -2.87992 1.000 29.46265 O ? C ? 178 1 + ATOM 3779 CB . GLU B 178 ? 11.02296 8.20434 -3.12695 1.000 26.66963 C ? C ? 178 1 + ATOM 3780 CG . GLU B 178 ? 9.68535 8.87878 -3.33513 1.000 35.58422 C ? C ? 178 1 + ATOM 3781 CD . GLU B 178 ? 8.85738 8.92520 -2.07290 1.000 49.50681 C ? C ? 178 1 + ATOM 3782 OE1 . GLU B 178 ? 8.58329 7.85215 -1.49430 1.000 54.91936 O ? C ? 178 1 + ATOM 3783 OE2 . GLU B 178 ? 8.49227 10.04229 -1.65253 1.000 61.40027 O ? C ? 178 1 + ATOM 3784 N . GLY B 179 ? 13.84680 6.94600 -4.82200 1.000 23.75420 N ? C ? 179 1 + ATOM 3785 CA . GLY B 179 ? 15.14996 6.34085 -4.66479 1.000 23.03929 C ? C ? 179 1 + ATOM 3786 C . GLY B 179 ? 15.16584 4.98564 -3.99493 1.000 22.46323 C ? C ? 179 1 + ATOM 3787 O . GLY B 179 ? 16.24902 4.41296 -3.82338 1.000 21.46039 O ? C ? 179 1 + ATOM 3788 N . ASN B 180 ? 14.01346 4.45318 -3.60388 1.000 23.04093 N ? C ? 180 1 + ATOM 3789 CA . ASN B 180 ? 13.95291 3.14698 -2.96211 1.000 22.87908 C ? C ? 180 1 + ATOM 3790 C . ASN B 180 ? 13.86527 2.06816 -4.03280 1.000 22.24278 C ? C ? 180 1 + ATOM 3791 O . ASN B 180 ? 12.95497 2.08875 -4.86681 1.000 20.10326 O ? C ? 180 1 + ATOM 3792 CB . ASN B 180 ? 12.76106 3.05889 -2.01091 1.000 26.80479 C ? C ? 180 1 + ATOM 3793 CG . ASN B 180 ? 12.83043 4.08017 -0.89960 1.000 28.76321 C ? C ? 180 1 + ATOM 3794 OD1 . ASN B 180 ? 11.94183 4.91846 -0.76193 1.000 32.82830 O ? C ? 180 1 + ATOM 3795 ND2 . ASN B 180 ? 13.89188 4.02218 -0.10366 1.000 22.65466 N ? C ? 180 1 + ATOM 3796 N . PHE B 181 ? 14.80728 1.13014 -4.00511 1.000 20.29931 N ? C ? 181 1 + ATOM 3797 CA . PHE B 181 ? 14.77828 0.01608 -4.94048 1.000 22.97148 C ? C ? 181 1 + ATOM 3798 C . PHE B 181 ? 13.51094 -0.81205 -4.76729 1.000 21.91524 C ? C ? 181 1 + ATOM 3799 O . PHE B 181 ? 12.98640 -0.97324 -3.66151 1.000 22.80736 O ? C ? 181 1 + ATOM 3800 CB . PHE B 181 ? 16.00358 -0.88164 -4.74511 1.000 20.16077 C ? C ? 181 1 + ATOM 3801 CG . PHE B 181 ? 17.15186 -0.54713 -5.65268 1.000 24.05668 C ? C ? 181 1 + ATOM 3802 CD1 . PHE B 181 ? 17.25419 -1.13925 -6.90251 1.000 19.54389 C ? C ? 181 1 + ATOM 3803 CD2 . PHE B 181 ? 18.12977 0.35947 -5.25894 1.000 21.87573 C ? C ? 181 1 + ATOM 3804 CE1 . PHE B 181 ? 18.30748 -0.83047 -7.74981 1.000 26.25690 C ? C ? 181 1 + ATOM 3805 CE2 . PHE B 181 ? 19.18395 0.67521 -6.09921 1.000 22.36843 C ? C ? 181 1 + ATOM 3806 CZ . PHE B 181 ? 19.27411 0.07918 -7.34624 1.000 22.98367 C ? C ? 181 1 + ATOM 3807 N . TYR B 182 ? 13.01065 -1.32708 -5.88491 1.000 25.07738 N ? C ? 182 1 + ATOM 3808 CA . TYR B 182 ? 12.08773 -2.44851 -5.84265 1.000 22.34452 C ? C ? 182 1 + ATOM 3809 C . TYR B 182 ? 12.89964 -3.72026 -5.63733 1.000 26.52308 C ? C ? 182 1 + ATOM 3810 O . TYR B 182 ? 13.84143 -3.98719 -6.38999 1.000 29.61734 O ? C ? 182 1 + ATOM 3811 CB . TYR B 182 ? 11.27958 -2.53956 -7.13583 1.000 25.51944 C ? C ? 182 1 + ATOM 3812 CG . TYR B 182 ? 10.33221 -1.38732 -7.37582 1.000 21.55578 C ? C ? 182 1 + ATOM 3813 CD1 . TYR B 182 ? 9.02039 -1.43789 -6.92541 1.000 23.12312 C ? C ? 182 1 + ATOM 3814 CD2 . TYR B 182 ? 10.74428 -0.26044 -8.07104 1.000 22.11368 C ? C ? 182 1 + ATOM 3815 CE1 . TYR B 182 ? 8.14773 -0.39429 -7.14913 1.000 25.82030 C ? C ? 182 1 + ATOM 3816 CE2 . TYR B 182 ? 9.88226 0.79026 -8.30178 1.000 19.52148 C ? C ? 182 1 + ATOM 3817 CZ . TYR B 182 ? 8.58532 0.71879 -7.83789 1.000 26.68903 C ? C ? 182 1 + ATOM 3818 OH . TYR B 182 ? 7.72274 1.76326 -8.06623 1.000 24.26243 O ? C ? 182 1 + ATOM 3819 N . GLY B 183 ? 12.55371 -4.49290 -4.61177 1.000 27.31276 N ? C ? 183 1 + ATOM 3820 CA . GLY B 183 ? 13.26398 -5.71563 -4.31656 1.000 27.90797 C ? C ? 183 1 + ATOM 3821 C . GLY B 183 ? 14.45366 -5.49912 -3.40506 1.000 26.84681 C ? C ? 183 1 + ATOM 3822 O . GLY B 183 ? 14.64257 -4.42031 -2.83731 1.000 27.53041 O ? C ? 183 1 + ATOM 3823 N . PRO B 184 ? 15.29006 -6.52799 -3.25723 1.000 31.34961 N ? C ? 184 1 + ATOM 3824 CA . PRO B 184 ? 16.37404 -6.46667 -2.26844 1.000 27.93879 C ? C ? 184 1 + ATOM 3825 C . PRO B 184 ? 17.68157 -5.92653 -2.82397 1.000 27.09121 C ? C ? 184 1 + ATOM 3826 O . PRO B 184 ? 18.74546 -6.17780 -2.25049 1.000 34.40466 O ? C ? 184 1 + ATOM 3827 CB . PRO B 184 ? 16.52834 -7.93330 -1.85832 1.000 26.06842 C ? C ? 184 1 + ATOM 3828 CG . PRO B 184 ? 16.26005 -8.66714 -3.13370 1.000 29.55330 C ? C ? 184 1 + ATOM 3829 CD . PRO B 184 ? 15.18933 -7.86542 -3.86763 1.000 25.39361 C ? C ? 184 1 + ATOM 3830 N . PHE B 185 ? 17.62483 -5.18590 -3.92433 1.000 25.35838 N ? C ? 185 1 + ATOM 3831 CA . PHE B 185 ? 18.82626 -4.82979 -4.66187 1.000 28.14431 C ? C ? 185 1 + ATOM 3832 C . PHE B 185 ? 19.46655 -3.56699 -4.10339 1.000 24.35102 C ? C ? 185 1 + ATOM 3833 O . PHE B 185 ? 18.78672 -2.68286 -3.57708 1.000 21.51287 O ? C ? 185 1 + ATOM 3834 CB . PHE B 185 ? 18.49691 -4.64885 -6.14144 1.000 21.82824 C ? C ? 185 1 + ATOM 3835 CG . PHE B 185 ? 17.70709 -5.77949 -6.70617 1.000 25.85368 C ? C ? 185 1 + ATOM 3836 CD1 . PHE B 185 ? 18.28974 -7.02052 -6.87426 1.000 24.78683 C ? C ? 185 1 + ATOM 3837 CD2 . PHE B 185 ? 16.37519 -5.61672 -7.03453 1.000 24.30358 C ? C ? 185 1 + ATOM 3838 CE1 . PHE B 185 ? 17.56627 -8.07508 -7.37230 1.000 28.93732 C ? C ? 185 1 + ATOM 3839 CE2 . PHE B 185 ? 15.64487 -6.66910 -7.54209 1.000 28.90603 C ? C ? 185 1 + ATOM 3840 CZ . PHE B 185 ? 16.24194 -7.90052 -7.71230 1.000 27.87408 C ? C ? 185 1 + ATOM 3841 N . VAL B 186 ? 20.79464 -3.50103 -4.21894 1.000 22.09573 N ? C ? 186 1 + ATOM 3842 CA . VAL B 186 ? 21.58428 -2.34983 -3.80197 1.000 22.13654 C ? C ? 186 1 + ATOM 3843 C . VAL B 186 ? 22.44712 -1.90690 -4.97511 1.000 27.30790 C ? C ? 186 1 + ATOM 3844 O . VAL B 186 ? 22.81305 -2.71259 -5.83749 1.000 23.83550 O ? C ? 186 1 + ATOM 3845 CB . VAL B 186 ? 22.46072 -2.66593 -2.56774 1.000 26.03053 C ? C ? 186 1 + ATOM 3846 CG1 . VAL B 186 ? 21.59057 -3.06452 -1.38630 1.000 26.79136 C ? C ? 186 1 + ATOM 3847 CG2 . VAL B 186 ? 23.46672 -3.76585 -2.88704 1.000 23.90327 C ? C ? 186 1 + ATOM 3848 N . ASP B 187 ? 22.77819 -0.61293 -5.00544 1.000 22.88663 N ? C ? 187 1 + ATOM 3849 CA . ASP B 187 ? 23.57528 -0.05767 -6.10181 1.000 22.64727 C ? C ? 187 1 + ATOM 3850 C . ASP B 187 ? 25.05809 -0.24941 -5.78626 1.000 28.52770 C ? C ? 187 1 + ATOM 3851 O . ASP B 187 ? 25.78621 0.67661 -5.41997 1.000 27.51189 O ? C ? 187 1 + ATOM 3852 CB . ASP B 187 ? 23.22199 1.40538 -6.36141 1.000 26.83386 C ? C ? 187 1 + ATOM 3853 CG . ASP B 187 ? 23.08441 2.22588 -5.08916 1.000 30.57662 C ? C ? 187 1 + ATOM 3854 OD1 . ASP B 187 ? 23.12900 1.64958 -3.98132 1.000 33.58259 O ? C ? 187 1 + ATOM 3855 OD2 . ASP B 187 ? 22.92321 3.45927 -5.20778 1.000 28.16068 O ? C ? 187 1 + ATOM 3856 N . ARG B 188 ? 25.50439 -1.49382 -5.95081 1.000 28.90478 N ? C ? 188 1 + ATOM 3857 CA . ARG B 188 ? 26.88690 -1.90366 -5.74849 1.000 25.43844 C ? C ? 188 1 + ATOM 3858 C . ARG B 188 ? 27.19049 -3.00114 -6.75890 1.000 38.45877 C ? C ? 188 1 + ATOM 3859 O . ARG B 188 ? 26.32516 -3.82974 -7.05251 1.000 35.63652 O ? C ? 188 1 + ATOM 3860 CB . ARG B 188 ? 27.11844 -2.40522 -4.31681 1.000 32.00086 C ? C ? 188 1 + ATOM 3861 CG . ARG B 188 ? 28.46078 -3.07899 -4.10023 1.000 45.28408 C ? C ? 188 1 + ATOM 3862 CD . ARG B 188 ? 28.71830 -3.42435 -2.63869 1.000 41.55732 C ? C ? 188 1 + ATOM 3863 NE . ARG B 188 ? 28.34127 -4.79745 -2.32476 1.000 48.46768 N ? C ? 188 1 + ATOM 3864 CZ . ARG B 188 ? 27.35627 -5.13978 -1.50513 1.000 57.12231 C ? C ? 188 1 + ATOM 3865 NH1 . ARG B 188 ? 26.64705 -4.22791 -0.85758 1.000 48.25524 N ? C ? 188 1 + ATOM 3866 NH2 . ARG B 188 ? 27.07936 -6.43031 -1.32669 1.000 58.02546 N ? C ? 188 1 + ATOM 3867 N . GLN B 189 ? 28.40926 -3.00015 -7.29845 1.000 33.21578 N ? C ? 189 1 + ATOM 3868 CA . GLN B 189 ? 28.75325 -3.95769 -8.34344 1.000 34.40059 C ? C ? 189 1 + ATOM 3869 C . GLN B 189 ? 28.99471 -5.35118 -7.77356 1.000 37.74279 C ? C ? 189 1 + ATOM 3870 O . GLN B 189 ? 30.13675 -5.72592 -7.48520 1.000 47.78776 O ? C ? 189 1 + ATOM 3871 CB . GLN B 189 ? 29.98264 -3.48665 -9.11942 1.000 33.71816 C ? C ? 189 1 + ATOM 3872 CG . GLN B 189 ? 30.37720 -4.40614 -10.26400 1.000 44.07909 C ? C ? 189 1 + ATOM 3873 CD . GLN B 189 ? 31.59208 -3.90758 -11.01298 1.000 53.76123 C ? C ? 189 1 + ATOM 3874 OE1 . GLN B 189 ? 31.73703 -2.70782 -11.24915 1.000 54.00695 O ? C ? 189 1 + ATOM 3875 NE2 . GLN B 189 ? 32.48061 -4.82562 -11.38325 1.000 44.30735 N ? C ? 189 1 + ATOM 3876 N . THR B 190 ? 27.92068 -6.11570 -7.58745 1.000 38.64380 N ? C ? 190 1 + ATOM 3877 CA . THR B 190 ? 28.00347 -7.53159 -7.25545 1.000 40.64649 C ? C ? 190 1 + ATOM 3878 C . THR B 190 ? 26.91026 -8.26447 -8.01818 1.000 39.53229 C ? C ? 190 1 + ATOM 3879 O . THR B 190 ? 25.95442 -7.65761 -8.50986 1.000 39.84845 O ? C ? 190 1 + ATOM 3880 CB . THR B 190 ? 27.84202 -7.81099 -5.74911 1.000 39.65552 C ? C ? 190 1 + ATOM 3881 OG1 . THR B 190 ? 26.55469 -7.35891 -5.31189 1.000 42.89416 O ? C ? 190 1 + ATOM 3882 CG2 . THR B 190 ? 28.92619 -7.12142 -4.93079 1.000 45.43112 C ? C ? 190 1 + ATOM 3883 N . ALA B 191 ? 27.06295 -9.58285 -8.11358 1.000 40.83455 N ? C ? 191 1 + ATOM 3884 CA . ALA B 191 ? 26.03283 -10.43955 -8.69218 1.000 39.46829 C ? C ? 191 1 + ATOM 3885 C . ALA B 191 ? 24.94731 -10.65275 -7.64631 1.000 38.17688 C ? C ? 191 1 + ATOM 3886 O . ALA B 191 ? 25.17283 -11.32477 -6.63496 1.000 42.51860 O ? C ? 191 1 + ATOM 3887 CB . ALA B 191 ? 26.62912 -11.76785 -9.14816 1.000 36.30336 C ? C ? 191 1 + ATOM 3888 N . GLN B 192 ? 23.77209 -10.08090 -7.88035 1.000 31.41994 N ? C ? 192 1 + ATOM 3889 CA . GLN B 192 ? 22.69825 -10.07160 -6.89826 1.000 27.11259 C ? C ? 192 1 + ATOM 3890 C . GLN B 192 ? 21.56423 -10.96943 -7.36903 1.000 27.29120 C ? C ? 192 1 + ATOM 3891 O . GLN B 192 ? 21.15562 -10.90341 -8.53249 1.000 26.45338 O ? C ? 192 1 + ATOM 3892 CB . GLN B 192 ? 22.19907 -8.64498 -6.66066 1.000 25.71462 C ? C ? 192 1 + ATOM 3893 CG . GLN B 192 ? 23.31031 -7.69074 -6.24087 1.000 34.29557 C ? C ? 192 1 + ATOM 3894 CD . GLN B 192 ? 22.84984 -6.25360 -6.11677 1.000 29.85509 C ? C ? 192 1 + ATOM 3895 OE1 . GLN B 192 ? 21.83534 -5.96597 -5.48241 1.000 31.91777 O ? C ? 192 1 + ATOM 3896 NE2 . GLN B 192 ? 23.59683 -5.34137 -6.72421 1.000 28.61078 N ? C ? 192 1 + ATOM 3897 N . ALA B 193 ? 21.06754 -11.80783 -6.46484 1.000 27.85960 N ? C ? 193 1 + ATOM 3898 CA . ALA B 193 ? 19.98776 -12.72761 -6.78455 1.000 29.53116 C ? C ? 193 1 + ATOM 3899 C . ALA B 193 ? 18.63744 -12.02949 -6.67815 1.000 34.95050 C ? C ? 193 1 + ATOM 3900 O . ALA B 193 ? 18.44102 -11.12895 -5.85615 1.000 30.01945 O ? C ? 193 1 + ATOM 3901 CB . ALA B 193 ? 20.02325 -13.93861 -5.85266 1.000 27.38059 C ? C ? 193 1 + ATOM 3902 N . ALA B 194 ? 17.69918 -12.45582 -7.52428 1.000 27.57996 N ? C ? 194 1 + ATOM 3903 CA . ALA B 194 ? 16.35765 -11.89706 -7.52159 1.000 27.15124 C ? C ? 194 1 + ATOM 3904 C . ALA B 194 ? 15.31927 -12.81438 -6.89288 1.000 32.67942 C ? C ? 194 1 + ATOM 3905 O . ALA B 194 ? 14.20093 -12.36272 -6.62716 1.000 33.61374 O ? C ? 194 1 + ATOM 3906 CB . ALA B 194 ? 15.92525 -11.54660 -8.95148 1.000 32.95973 C ? C ? 194 1 + ATOM 3907 N . GLY B 195 ? 15.65241 -14.07441 -6.63857 1.000 26.91940 N ? C ? 195 1 + ATOM 3908 CA . GLY B 195 ? 14.71369 -15.00100 -6.04577 1.000 32.36007 C ? C ? 195 1 + ATOM 3909 C . GLY B 195 ? 13.77757 -15.61574 -7.06928 1.000 32.00640 C ? C ? 195 1 + ATOM 3910 O . GLY B 195 ? 13.76395 -15.26374 -8.25051 1.000 29.60395 O ? C ? 195 1 + ATOM 3911 N . THR B 196 ? 12.97270 -16.56353 -6.58868 1.000 37.81337 N ? C ? 196 1 + ATOM 3912 CA . THR B 196 ? 12.04248 -17.28114 -7.45330 1.000 35.03854 C ? C ? 196 1 + ATOM 3913 C . THR B 196 ? 11.08864 -16.31190 -8.14181 1.000 32.97370 C ? C ? 196 1 + ATOM 3914 O . THR B 196 ? 10.50815 -15.43062 -7.50155 1.000 27.54493 O ? C ? 196 1 + ATOM 3915 CB . THR B 196 ? 11.25389 -18.30913 -6.64057 1.000 34.18355 C ? C ? 196 1 + ATOM 3916 OG1 . THR B 196 ? 12.16349 -19.11790 -5.88492 1.000 36.64495 O ? C ? 196 1 + ATOM 3917 CG2 . THR B 196 ? 10.43261 -19.20426 -7.55995 1.000 31.48274 C ? C ? 196 1 + ATOM 3918 N . ASP B 197 ? 10.93757 -16.47047 -9.45817 1.000 36.48906 N ? C ? 197 1 + ATOM 3919 CA . ASP B 197 ? 10.07131 -15.59940 -10.24970 1.000 36.54233 C ? C ? 197 1 + ATOM 3920 C . ASP B 197 ? 8.76133 -16.33278 -10.51378 1.000 33.66909 C ? C ? 197 1 + ATOM 3921 O . ASP B 197 ? 8.57384 -16.98902 -11.53755 1.000 40.78003 O ? C ? 197 1 + ATOM 3922 CB . ASP B 197 ? 10.75143 -15.18041 -11.54854 1.000 38.89374 C ? C ? 197 1 + ATOM 3923 CG . ASP B 197 ? 10.10226 -13.95814 -12.16765 1.000 45.81825 C ? C ? 197 1 + ATOM 3924 OD1 . ASP B 197 ? 9.19902 -13.37912 -11.51697 1.000 34.50002 O ? C ? 197 1 + ATOM 3925 OD2 . ASP B 197 ? 10.49548 -13.57585 -13.29190 1.000 51.14949 O ? C ? 197 1 + ATOM 3926 N . THR B 198 ? 7.83891 -16.20344 -9.56739 1.000 37.64180 N ? C ? 198 1 + ATOM 3927 CA . THR B 198 ? 6.53396 -16.82705 -9.70579 1.000 34.77756 C ? C ? 198 1 + ATOM 3928 C . THR B 198 ? 5.65537 -15.99588 -10.63386 1.000 34.58518 C ? C ? 198 1 + ATOM 3929 O . THR B 198 ? 5.73518 -14.76366 -10.65447 1.000 35.44338 O ? C ? 198 1 + ATOM 3930 CB . THR B 198 ? 5.87585 -16.99099 -8.33548 1.000 40.08657 C ? C ? 198 1 + ATOM 3931 OG1 . THR B 198 ? 5.38011 -15.72728 -7.87636 1.000 51.82886 O ? C ? 198 1 + ATOM 3932 CG2 . THR B 198 ? 6.89613 -17.51072 -7.33057 1.000 37.55262 C ? C ? 198 1 + ATOM 3933 N . THR B 199 ? 4.82873 -16.67823 -11.41962 1.000 33.91104 N ? C ? 199 1 + ATOM 3934 CA . THR B 199 ? 4.00555 -16.00151 -12.40993 1.000 35.39340 C ? C ? 199 1 + ATOM 3935 C . THR B 199 ? 2.82901 -15.30139 -11.73924 1.000 30.63747 C ? C ? 199 1 + ATOM 3936 O . THR B 199 ? 2.26399 -15.79984 -10.75944 1.000 28.29248 O ? C ? 199 1 + ATOM 3937 CB . THR B 199 ? 3.50623 -16.99932 -13.45850 1.000 37.52350 C ? C ? 199 1 + ATOM 3938 OG1 . THR B 199 ? 4.60929 -17.78484 -13.92663 1.000 32.98852 O ? C ? 199 1 + ATOM 3939 CG2 . THR B 199 ? 2.89322 -16.27391 -14.63996 1.000 27.83295 C ? C ? 199 1 + ATOM 3940 N . ILE B 200 ? 2.48280 -14.12552 -12.25776 1.000 24.36890 N ? C ? 200 1 + ATOM 3941 CA . ILE B 200 ? 1.30166 -13.38699 -11.81609 1.000 26.27533 C ? C ? 200 1 + ATOM 3942 C . ILE B 200 ? 0.08733 -14.08065 -12.42954 1.000 22.24370 C ? C ? 200 1 + ATOM 3943 O . ILE B 200 ? -0.26003 -13.84365 -13.58812 1.000 23.66876 O ? C ? 200 1 + ATOM 3944 CB . ILE B 200 ? 1.36903 -11.91132 -12.21211 1.000 27.95654 C ? C ? 200 1 + ATOM 3945 CG1 . ILE B 200 ? 2.72956 -11.32489 -11.83755 1.000 27.98581 C ? C ? 200 1 + ATOM 3946 CG2 . ILE B 200 ? 0.25922 -11.12359 -11.53480 1.000 26.26021 C ? C ? 200 1 + ATOM 3947 CD1 . ILE B 200 ? 3.01978 -11.37757 -10.35843 1.000 32.15887 C ? C ? 200 1 + ATOM 3948 N . THR B 201 ? -0.55570 -14.94873 -11.64796 1.000 23.25659 N ? C ? 201 1 + ATOM 3949 CA . THR B 201 ? -1.65579 -15.75439 -12.16910 1.000 23.71270 C ? C ? 201 1 + ATOM 3950 C . THR B 201 ? -2.79117 -14.88624 -12.69761 1.000 24.77745 C ? C ? 201 1 + ATOM 3951 O . THR B 201 ? -3.36927 -15.18481 -13.75098 1.000 23.43493 O ? C ? 201 1 + ATOM 3952 CB . THR B 201 ? -2.16786 -16.69356 -11.08080 1.000 25.07914 C ? C ? 201 1 + ATOM 3953 OG1 . THR B 201 ? -1.05688 -17.38266 -10.49545 1.000 26.66145 O ? C ? 201 1 + ATOM 3954 CG2 . THR B 201 ? -3.14462 -17.70125 -11.66687 1.000 25.55190 C ? C ? 201 1 + ATOM 3955 N . VAL B 202 ? -3.12561 -13.80602 -11.98411 1.000 23.87812 N ? C ? 202 1 + ATOM 3956 CA . VAL B 202 ? -4.25195 -12.97317 -12.39830 1.000 24.09681 C ? C ? 202 1 + ATOM 3957 C . VAL B 202 ? -3.97816 -12.32114 -13.75030 1.000 24.66472 C ? C ? 202 1 + ATOM 3958 O . VAL B 202 ? -4.90476 -12.09757 -14.54079 1.000 26.30924 O ? C ? 202 1 + ATOM 3959 CB . VAL B 202 ? -4.58000 -11.93165 -11.30651 1.000 24.76068 C ? C ? 202 1 + ATOM 3960 CG1 . VAL B 202 ? -3.43494 -10.94088 -11.13200 1.000 23.95447 C ? C ? 202 1 + ATOM 3961 CG2 . VAL B 202 ? -5.88569 -11.21641 -11.62819 1.000 27.80113 C ? C ? 202 1 + ATOM 3962 N . ASN B 203 ? -2.70805 -12.03891 -14.05314 1.000 22.17422 N ? C ? 203 1 + ATOM 3963 CA . ASN B 203 ? -2.35699 -11.46832 -15.34913 1.000 21.37745 C ? C ? 203 1 + ATOM 3964 C . ASN B 203 ? -2.53823 -12.48131 -16.47291 1.000 24.00398 C ? C ? 203 1 + ATOM 3965 O . ASN B 203 ? -2.98165 -12.12495 -17.57123 1.000 22.23653 O ? C ? 203 1 + ATOM 3966 CB . ASN B 203 ? -0.91590 -10.95605 -15.32420 1.000 20.64726 C ? C ? 203 1 + ATOM 3967 CG . ASN B 203 ? -0.78370 -9.61207 -14.63692 1.000 27.94300 C ? C ? 203 1 + ATOM 3968 OD1 . ASN B 203 ? -1.74010 -9.10234 -14.05387 1.000 22.01663 O ? C ? 203 1 + ATOM 3969 ND2 . ASN B 203 ? 0.40996 -9.02839 -14.70347 1.000 23.14977 N ? C ? 203 1 + ATOM 3970 N . VAL B 204 ? -2.18180 -13.74318 -16.22875 1.000 21.40614 N ? C ? 204 1 + ATOM 3971 CA . VAL B 204 ? -2.35200 -14.76217 -17.25918 1.000 23.13214 C ? C ? 204 1 + ATOM 3972 C . VAL B 204 ? -3.82970 -14.97911 -17.55007 1.000 22.49931 C ? C ? 204 1 + ATOM 3973 O . VAL B 204 ? -4.22967 -15.12757 -18.71000 1.000 24.95251 O ? C ? 204 1 + ATOM 3974 CB . VAL B 204 ? -1.65722 -16.07248 -16.84637 1.000 22.23318 C ? C ? 204 1 + ATOM 3975 CG1 . VAL B 204 ? -1.91616 -17.16545 -17.87874 1.000 21.93157 C ? C ? 204 1 + ATOM 3976 CG2 . VAL B 204 ? -0.16368 -15.84657 -16.67156 1.000 22.87753 C ? C ? 204 1 + ATOM 3977 N . LEU B 205 ? -4.66583 -14.98032 -16.50740 1.000 22.77779 N ? C ? 205 1 + ATOM 3978 CA . LEU B 205 ? -6.09801 -15.17605 -16.71092 1.000 23.54121 C ? C ? 205 1 + ATOM 3979 C . LEU B 205 ? -6.70464 -14.02712 -17.50741 1.000 28.06045 C ? C ? 205 1 + ATOM 3980 O . LEU B 205 ? -7.54461 -14.25094 -18.38737 1.000 26.69457 O ? C ? 205 1 + ATOM 3981 CB . LEU B 205 ? -6.80637 -15.33685 -15.36562 1.000 24.63546 C ? C ? 205 1 + ATOM 3982 CG . LEU B 205 ? -6.50710 -16.63080 -14.60017 1.000 26.56217 C ? C ? 205 1 + ATOM 3983 CD1 . LEU B 205 ? -7.03000 -16.55061 -13.17779 1.000 26.36425 C ? C ? 205 1 + ATOM 3984 CD2 . LEU B 205 ? -7.09343 -17.84525 -15.31406 1.000 25.56983 C ? C ? 205 1 + ATOM 3985 N . ALA B 206 ? -6.28546 -12.78960 -17.22199 1.000 24.22858 N ? C ? 206 1 + ATOM 3986 CA . ALA B 206 ? -6.79313 -11.64897 -17.97992 1.000 23.10418 C ? C ? 206 1 + ATOM 3987 C . ALA B 206 ? -6.38831 -11.74585 -19.44216 1.000 24.61362 C ? C ? 206 1 + ATOM 3988 O . ALA B 206 ? -7.16964 -11.40413 -20.33809 1.000 27.11979 O ? C ? 206 1 + ATOM 3989 CB . ALA B 206 ? -6.28815 -10.34115 -17.37164 1.000 22.95487 C ? C ? 206 1 + ATOM 3990 N . TRP B 207 ? -5.16736 -12.21494 -19.70138 1.000 24.21605 N ? C ? 207 1 + ATOM 3991 CA . TRP B 207 ? -4.72464 -12.40741 -21.07362 1.000 27.39252 C ? C ? 207 1 + ATOM 3992 C . TRP B 207 ? -5.51411 -13.52115 -21.75597 1.000 21.63531 C ? C ? 207 1 + ATOM 3993 O . TRP B 207 ? -5.82465 -13.41756 -22.94851 1.000 22.50928 O ? C ? 207 1 + ATOM 3994 CB . TRP B 207 ? -3.21982 -12.68135 -21.07758 1.000 24.34861 C ? C ? 207 1 + ATOM 3995 CG . TRP B 207 ? -2.65276 -13.09908 -22.39030 1.000 24.84347 C ? C ? 207 1 + ATOM 3996 CD1 . TRP B 207 ? -2.33397 -12.29723 -23.44986 1.000 24.53219 C ? C ? 207 1 + ATOM 3997 CD2 . TRP B 207 ? -2.30676 -14.42949 -22.77343 1.000 24.25865 C ? C ? 207 1 + ATOM 3998 NE1 . TRP B 207 ? -1.82032 -13.05555 -24.47637 1.000 26.26513 N ? C ? 207 1 + ATOM 3999 CE2 . TRP B 207 ? -1.79503 -14.36892 -24.08392 1.000 26.62972 C ? C ? 207 1 + ATOM 4000 CE3 . TRP B 207 ? -2.38529 -15.67031 -22.13467 1.000 22.31803 C ? C ? 207 1 + ATOM 4001 CZ2 . TRP B 207 ? -1.36457 -15.50180 -24.76626 1.000 30.45398 C ? C ? 207 1 + ATOM 4002 CZ3 . TRP B 207 ? -1.95979 -16.79189 -22.81238 1.000 22.14742 C ? C ? 207 1 + ATOM 4003 CH2 . TRP B 207 ? -1.45301 -16.70124 -24.11408 1.000 25.75184 C ? C ? 207 1 + ATOM 4004 N . LEU B 208 ? -5.87906 -14.57286 -21.01486 1.000 27.40922 N ? C ? 208 1 + ATOM 4005 CA . LEU B 208 ? -6.75581 -15.59846 -21.57697 1.000 25.28010 C ? C ? 208 1 + ATOM 4006 C . LEU B 208 ? -8.14327 -15.04731 -21.88822 1.000 25.97944 C ? C ? 208 1 + ATOM 4007 O . LEU B 208 ? -8.78510 -15.49321 -22.84659 1.000 23.49493 O ? C ? 208 1 + ATOM 4008 CB . LEU B 208 ? -6.86051 -16.79072 -20.62530 1.000 23.03343 C ? C ? 208 1 + ATOM 4009 CG . LEU B 208 ? -5.57869 -17.61087 -20.46020 1.000 25.28452 C ? C ? 208 1 + ATOM 4010 CD1 . LEU B 208 ? -5.75463 -18.67684 -19.39401 1.000 31.63831 C ? C ? 208 1 + ATOM 4011 CD2 . LEU B 208 ? -5.16174 -18.23948 -21.78482 1.000 25.32132 C ? C ? 208 1 + ATOM 4012 N . TYR B 209 ? -8.62714 -14.09087 -21.09351 1.000 25.68894 N ? C ? 209 1 + ATOM 4013 CA . TYR B 209 ? -9.88257 -13.43181 -21.43424 1.000 24.40439 C ? C ? 209 1 + ATOM 4014 C . TYR B 209 ? -9.71996 -12.55950 -22.67031 1.000 24.10606 C ? C ? 209 1 + ATOM 4015 O . TYR B 209 ? -10.63828 -12.46271 -23.49090 1.000 25.78597 O ? C ? 209 1 + ATOM 4016 CB . TYR B 209 ? -10.38646 -12.60397 -20.25392 1.000 25.09877 C ? C ? 209 1 + ATOM 4017 CG . TYR B 209 ? -11.15176 -13.40577 -19.22826 1.000 29.57463 C ? C ? 209 1 + ATOM 4018 CD1 . TYR B 209 ? -12.40414 -13.93171 -19.52553 1.000 30.70282 C ? C ? 209 1 + ATOM 4019 CD2 . TYR B 209 ? -10.63028 -13.62885 -17.95941 1.000 26.07765 C ? C ? 209 1 + ATOM 4020 CE1 . TYR B 209 ? -13.11116 -14.66572 -18.59261 1.000 31.24228 C ? C ? 209 1 + ATOM 4021 CE2 . TYR B 209 ? -11.33314 -14.36182 -17.01808 1.000 35.75658 C ? C ? 209 1 + ATOM 4022 CZ . TYR B 209 ? -12.57310 -14.87773 -17.33959 1.000 33.23098 C ? C ? 209 1 + ATOM 4023 OH . TYR B 209 ? -13.27574 -15.60864 -16.40471 1.000 38.57056 O ? C ? 209 1 + ATOM 4024 N . ALA B 210 ? -8.55442 -11.92210 -22.81863 1.000 23.31639 N ? C ? 210 1 + ATOM 4025 CA . ALA B 210 ? -8.27229 -11.14494 -24.02036 1.000 23.74512 C ? C ? 210 1 + ATOM 4026 C . ALA B 210 ? -8.31533 -12.01933 -25.26495 1.000 26.96080 C ? C ? 210 1 + ATOM 4027 O . ALA B 210 ? -8.77672 -11.57961 -26.32365 1.000 27.54500 O ? C ? 210 1 + ATOM 4028 CB . ALA B 210 ? -6.91070 -10.46036 -23.89757 1.000 22.37011 C ? C ? 210 1 + ATOM 4029 N . ALA B 211 ? -7.83024 -13.25817 -25.16001 1.000 23.19906 N ? C ? 211 1 + ATOM 4030 CA . ALA B 211 ? -7.89299 -14.17445 -26.29274 1.000 26.63832 C ? C ? 211 1 + ATOM 4031 C . ALA B 211 ? -9.33249 -14.51588 -26.64828 1.000 29.33531 C ? C ? 211 1 + ATOM 4032 O . ALA B 211 ? -9.68566 -14.57791 -27.83194 1.000 27.08327 O ? C ? 211 1 + ATOM 4033 CB . ALA B 211 ? -7.10557 -15.44424 -25.98385 1.000 27.98662 C ? C ? 211 1 + ATOM 4034 N . VAL B 212 ? -10.17947 -14.73276 -25.63813 1.000 27.61847 N ? C ? 212 1 + ATOM 4035 CA . VAL B 212 ? -11.58053 -15.05577 -25.90165 1.000 31.22887 C ? C ? 212 1 + ATOM 4036 C . VAL B 212 ? -12.27629 -13.89127 -26.59429 1.000 28.76039 C ? C ? 212 1 + ATOM 4037 O . VAL B 212 ? -13.07272 -14.08696 -27.52109 1.000 32.09649 O ? C ? 212 1 + ATOM 4038 CB . VAL B 212 ? -12.29598 -15.45155 -24.59586 1.000 27.24474 C ? C ? 212 1 + ATOM 4039 CG1 . VAL B 212 ? -13.79065 -15.59017 -24.82516 1.000 27.61012 C ? C ? 212 1 + ATOM 4040 CG2 . VAL B 212 ? -11.71618 -16.75319 -24.05018 1.000 27.71282 C ? C ? 212 1 + ATOM 4041 N . ILE B 213 ? -11.97479 -12.66144 -26.17109 1.000 27.77917 N ? C ? 213 1 + ATOM 4042 CA . ILE B 213 ? -12.59107 -11.48626 -26.78494 1.000 30.58638 C ? C ? 213 1 + ATOM 4043 C . ILE B 213 ? -12.21537 -11.37872 -28.25840 1.000 34.01457 C ? C ? 213 1 + ATOM 4044 O . ILE B 213 ? -13.01939 -10.92266 -29.08230 1.000 37.87176 O ? C ? 213 1 + ATOM 4045 CB . ILE B 213 ? -12.19690 -10.21837 -25.99944 1.000 35.65648 C ? C ? 213 1 + ATOM 4046 CG1 . ILE B 213 ? -12.70427 -10.31175 -24.55882 1.000 26.72067 C ? C ? 213 1 + ATOM 4047 CG2 . ILE B 213 ? -12.72619 -8.96441 -26.68277 1.000 36.21873 C ? C ? 213 1 + ATOM 4048 CD1 . ILE B 213 ? -12.32171 -9.12806 -23.69674 1.000 26.75771 C ? C ? 213 1 + ATOM 4049 N . ASN B 214 ? -11.00925 -11.81381 -28.61958 1.000 28.10562 N ? C ? 214 1 + ATOM 4050 CA . ASN B 214 ? -10.52660 -11.76239 -29.99229 1.000 25.92454 C ? C ? 214 1 + ATOM 4051 C . ASN B 214 ? -10.75783 -13.05889 -30.76118 1.000 30.27777 C ? C ? 214 1 + ATOM 4052 O . ASN B 214 ? -10.15269 -13.25096 -31.82137 1.000 38.00346 O ? C ? 214 1 + ATOM 4053 CB . ASN B 214 ? -9.04062 -11.40518 -30.00822 1.000 28.83670 C ? C ? 214 1 + ATOM 4054 CG . ASN B 214 ? -8.79506 -9.95175 -29.66615 1.000 34.78182 C ? C ? 214 1 + ATOM 4055 OD1 . ASN B 214 ? -8.69947 -9.10404 -30.55198 1.000 42.75483 O ? C ? 214 1 + ATOM 4056 ND2 . ASN B 214 ? -8.70579 -9.65234 -28.37470 1.000 37.98064 N ? C ? 214 1 + ATOM 4057 N . GLY B 215 ? -11.60674 -13.94953 -30.25520 1.000 30.71562 N ? C ? 215 1 + ATOM 4058 CA . GLY B 215 ? -11.99652 -15.13317 -30.99860 1.000 35.41373 C ? C ? 215 1 + ATOM 4059 C . GLY B 215 ? -11.08361 -16.33439 -30.88065 1.000 33.01689 C ? C ? 215 1 + ATOM 4060 O . GLY B 215 ? -11.15940 -17.23146 -31.72710 1.000 47.70655 O ? C ? 215 1 + ATOM 4061 N . ASP B 216 ? -10.22572 -16.38963 -29.86647 1.000 32.95988 N ? C ? 216 1 + ATOM 4062 CA . ASP B 216 ? -9.35991 -17.54214 -29.61966 1.000 34.64491 C ? C ? 216 1 + ATOM 4063 C . ASP B 216 ? -9.95905 -18.31788 -28.44955 1.000 36.21974 C ? C ? 216 1 + ATOM 4064 O . ASP B 216 ? -9.80326 -17.92380 -27.29028 1.000 39.20394 O ? C ? 216 1 + ATOM 4065 CB . ASP B 216 ? -7.92931 -17.09969 -29.32662 1.000 39.51325 C ? C ? 216 1 + ATOM 4066 CG . ASP B 216 ? -6.89944 -17.91410 -30.08498 1.000 44.33505 C ? C ? 216 1 + ATOM 4067 OD1 . ASP B 216 ? -7.20657 -19.06524 -30.46355 1.000 48.16658 O ? C ? 216 1 + ATOM 4068 OD2 . ASP B 216 ? -5.77985 -17.40197 -30.29866 1.000 42.19452 O ? C ? 216 1 + ATOM 4069 N . ARG B 217 ? -10.64252 -19.42313 -28.75461 1.000 28.84100 N ? C ? 217 1 + ATOM 4070 CA . ARG B 217 ? -11.37547 -20.18171 -27.75078 1.000 38.64749 C ? C ? 217 1 + ATOM 4071 C . ARG B 217 ? -10.92997 -21.63011 -27.60245 1.000 34.85054 C ? C ? 217 1 + ATOM 4072 O . ARG B 217 ? -11.50701 -22.34683 -26.77469 1.000 29.27617 O ? C ? 217 1 + ATOM 4073 CB . ARG B 217 ? -12.87625 -20.16707 -28.07003 1.000 34.32558 C ? C ? 217 1 + ATOM 4074 CG . ARG B 217 ? -13.58147 -18.88630 -27.72399 1.000 35.30818 C ? C ? 217 1 + ATOM 4075 CD . ARG B 217 ? -15.06220 -19.01249 -27.99228 1.000 31.95659 C ? C ? 217 1 + ATOM 4076 NE . ARG B 217 ? -15.81402 -18.01485 -27.24436 1.000 36.78448 N ? C ? 217 1 + ATOM 4077 CZ . ARG B 217 ? -16.53304 -18.28060 -26.16376 1.000 41.46087 C ? C ? 217 1 + ATOM 4078 NH1 . ARG B 217 ? -16.65173 -19.51470 -25.69940 1.000 41.43240 N ? C ? 217 1 + ATOM 4079 NH2 . ARG B 217 ? -17.16413 -17.28669 -25.54427 1.000 45.47263 N ? C ? 217 1 + ATOM 4080 N . TRP B 218 ? -9.92667 -22.08167 -28.36574 1.000 30.23253 N ? C ? 218 1 + ATOM 4081 CA . TRP B 218 ? -9.60569 -23.50726 -28.42462 1.000 33.62064 C ? C ? 218 1 + ATOM 4082 C . TRP B 218 ? -9.22723 -24.08994 -27.06818 1.000 32.04055 C ? C ? 218 1 + ATOM 4083 O . TRP B 218 ? -9.37462 -25.30071 -26.86344 1.000 38.62109 O ? C ? 218 1 + ATOM 4084 CB . TRP B 218 ? -8.46748 -23.76516 -29.42160 1.000 35.16290 C ? C ? 218 1 + ATOM 4085 CG . TRP B 218 ? -7.11247 -23.26224 -28.98342 1.000 27.19460 C ? C ? 218 1 + ATOM 4086 CD1 . TRP B 218 ? -6.54230 -22.06926 -29.30981 1.000 31.78571 C ? C ? 218 1 + ATOM 4087 CD2 . TRP B 218 ? -6.15547 -23.95088 -28.16166 1.000 29.38425 C ? C ? 218 1 + ATOM 4088 NE1 . TRP B 218 ? -5.29736 -21.96509 -28.73976 1.000 33.84725 N ? C ? 218 1 + ATOM 4089 CE2 . TRP B 218 ? -5.03591 -23.10546 -28.02842 1.000 34.02135 C ? C ? 218 1 + ATOM 4090 CE3 . TRP B 218 ? -6.13979 -25.19591 -27.52220 1.000 33.84326 C ? C ? 218 1 + ATOM 4091 CZ2 . TRP B 218 ? -3.91229 -23.46262 -27.28272 1.000 33.23354 C ? C ? 218 1 + ATOM 4092 CZ3 . TRP B 218 ? -5.02283 -25.55056 -26.78212 1.000 30.38723 C ? C ? 218 1 + ATOM 4093 CH2 . TRP B 218 ? -3.92506 -24.68643 -26.66889 1.000 38.34203 C ? C ? 218 1 + ATOM 4094 N . PHE B 219 ? -8.73580 -23.26988 -26.14601 1.000 31.98893 N ? C ? 219 1 + ATOM 4095 CA . PHE B 219 ? -8.30309 -23.74715 -24.83956 1.000 34.86180 C ? C ? 219 1 + ATOM 4096 C . PHE B 219 ? -9.43790 -23.85962 -23.83157 1.000 31.82813 C ? C ? 219 1 + ATOM 4097 O . PHE B 219 ? -9.20190 -24.31887 -22.70804 1.000 32.00169 O ? C ? 219 1 + ATOM 4098 CB . PHE B 219 ? -7.21980 -22.82372 -24.27794 1.000 27.91576 C ? C ? 219 1 + ATOM 4099 CG . PHE B 219 ? -7.58098 -21.36696 -24.33536 1.000 29.35398 C ? C ? 219 1 + ATOM 4100 CD1 . PHE B 219 ? -7.27168 -20.61201 -25.45494 1.000 27.21861 C ? C ? 219 1 + ATOM 4101 CD2 . PHE B 219 ? -8.23015 -20.75270 -23.27555 1.000 28.47651 C ? C ? 219 1 + ATOM 4102 CE1 . PHE B 219 ? -7.59747 -19.27470 -25.51876 1.000 26.81253 C ? C ? 219 1 + ATOM 4103 CE2 . PHE B 219 ? -8.55858 -19.41201 -23.33399 1.000 26.89382 C ? C ? 219 1 + ATOM 4104 CZ . PHE B 219 ? -8.24149 -18.67269 -24.45739 1.000 22.23809 C ? C ? 219 1 + ATOM 4105 N . LEU B 220 ? -10.64849 -23.43906 -24.18805 1.000 25.42516 N ? C ? 220 1 + ATOM 4106 CA . LEU B 220 ? -11.76641 -23.49593 -23.25664 1.000 27.70495 C ? C ? 220 1 + ATOM 4107 C . LEU B 220 ? -12.26452 -24.93313 -23.16923 1.000 38.48309 C ? C ? 220 1 + ATOM 4108 O . LEU B 220 ? -12.70111 -25.51070 -24.17154 1.000 39.68945 O ? C ? 220 1 + ATOM 4109 CB . LEU B 220 ? -12.88192 -22.55306 -23.69733 1.000 31.62557 C ? C ? 220 1 + ATOM 4110 CG . LEU B 220 ? -12.49722 -21.07426 -23.80121 1.000 32.09760 C ? C ? 220 1 + ATOM 4111 CD1 . LEU B 220 ? -13.64835 -20.27539 -24.36959 1.000 29.02038 C ? C ? 220 1 + ATOM 4112 CD2 . LEU B 220 ? -12.06924 -20.51491 -22.44817 1.000 27.16687 C ? C ? 220 1 + ATOM 4113 N . ASN B 221 ? -12.18892 -25.51700 -21.98211 1.000 34.44168 N ? C ? 221 1 + ATOM 4114 CA . ASN B 221 ? -12.51695 -26.92109 -21.82595 1.000 45.07877 C ? C ? 221 1 + ATOM 4115 C . ASN B 221 ? -13.91962 -27.08176 -21.24943 1.000 43.03963 C ? C ? 221 1 + ATOM 4116 O . ASN B 221 ? -14.67733 -26.11933 -21.09716 1.000 43.35914 O ? C ? 221 1 + ATOM 4117 CB . ASN B 221 ? -11.46155 -27.62701 -20.96651 1.000 45.73086 C ? C ? 221 1 + ATOM 4118 CG . ASN B 221 ? -11.39170 -27.08990 -19.54282 1.000 55.69638 C ? C ? 221 1 + ATOM 4119 OD1 . ASN B 221 ? -12.26579 -26.34612 -19.08647 1.000 55.45323 O ? C ? 221 1 + ATOM 4120 ND2 . ASN B 221 ? -10.34254 -27.47449 -18.83029 1.000 56.15728 N ? C ? 221 1 + ATOM 4121 N . ARG B 222 ? -14.25517 -28.31753 -20.90299 1.000 52.70541 N ? C ? 222 1 + ATOM 4122 CA . ARG B 222 ? -15.57790 -28.69470 -20.43576 1.000 56.95396 C ? C ? 222 1 + ATOM 4123 C . ARG B 222 ? -15.70349 -28.66371 -18.91744 1.000 51.88706 C ? C ? 222 1 + ATOM 4124 O . ARG B 222 ? -16.82349 -28.74478 -18.40006 1.000 54.98322 O ? C ? 222 1 + ATOM 4125 CB . ARG B 222 ? -15.90538 -30.09865 -20.96026 1.000 55.21752 C ? C ? 222 1 + ATOM 4126 CG . ARG B 222 ? -17.37107 -30.43850 -21.05946 1.000 52.71475 C ? C ? 222 1 + ATOM 4127 CD . ARG B 222 ? -17.57869 -31.51520 -22.11801 1.000 69.50872 C ? C ? 222 1 + ATOM 4128 NE . ARG B 222 ? -17.79143 -30.93776 -23.44072 1.000 76.22605 N ? C ? 222 1 + ATOM 4129 CZ . ARG B 222 ? -17.69247 -31.60836 -24.58081 1.000 81.61136 C ? C ? 222 1 + ATOM 4130 NH1 . ARG B 222 ? -17.33448 -32.88260 -24.60458 1.000 85.51619 N ? C ? 222 1 + ATOM 4131 NH2 . ARG B 222 ? -17.95663 -30.98354 -25.72610 1.000 86.33066 N ? C ? 222 1 + ATOM 4132 N . PHE B 223 ? -14.59515 -28.53732 -18.19619 1.000 46.04010 N ? C ? 223 1 + ATOM 4133 CA . PHE B 223 ? -14.58833 -28.69877 -16.75170 1.000 47.75151 C ? C ? 223 1 + ATOM 4134 C . PHE B 223 ? -14.61855 -27.35032 -16.04170 1.000 40.08063 C ? C ? 223 1 + ATOM 4135 O . PHE B 223 ? -14.44288 -26.28781 -16.64101 1.000 42.92193 O ? C ? 223 1 + ATOM 4136 CB . PHE B 223 ? -13.35563 -29.49170 -16.30383 1.000 54.64649 C ? C ? 223 1 + ATOM 4137 CG . PHE B 223 ? -12.89328 -30.51752 -17.29897 1.000 52.73401 C ? C ? 223 1 + ATOM 4138 CD1 . PHE B 223 ? -13.68735 -31.60870 -17.61545 1.000 59.86729 C ? C ? 223 1 + ATOM 4139 CD2 . PHE B 223 ? -11.65130 -30.39829 -17.90360 1.000 55.90503 C ? C ? 223 1 + ATOM 4140 CE1 . PHE B 223 ? -13.25776 -32.55548 -18.52878 1.000 62.15160 C ? C ? 223 1 + ATOM 4141 CE2 . PHE B 223 ? -11.21385 -31.34097 -18.81565 1.000 57.13168 C ? C ? 223 1 + ATOM 4142 CZ . PHE B 223 ? -12.01901 -32.42178 -19.12921 1.000 66.56261 C ? C ? 223 1 + ATOM 4143 N . THR B 224 ? -14.85337 -27.41494 -14.73536 1.000 35.66425 N ? C ? 224 1 + ATOM 4144 CA . THR B 224 ? -14.68047 -26.29187 -13.82953 1.000 36.43191 C ? C ? 224 1 + ATOM 4145 C . THR B 224 ? -13.81257 -26.75772 -12.66229 1.000 37.73381 C ? C ? 224 1 + ATOM 4146 O . THR B 224 ? -13.37109 -27.91121 -12.60878 1.000 36.80973 O ? C ? 224 1 + ATOM 4147 CB . THR B 224 ? -16.03227 -25.73592 -13.35612 1.000 32.69583 C ? C ? 224 1 + ATOM 4148 OG1 . THR B 224 ? -15.82873 -24.48763 -12.68122 1.000 33.85387 O ? C ? 224 1 + ATOM 4149 CG2 . THR B 224 ? -16.72298 -26.70598 -12.41700 1.000 35.41234 C ? C ? 224 1 + ATOM 4150 N . THR B 225 ? -13.54890 -25.85211 -11.72740 1.000 40.78783 N ? C ? 225 1 + ATOM 4151 CA . THR B 225 ? -12.66936 -26.15105 -10.60464 1.000 35.59462 C ? C ? 225 1 + ATOM 4152 C . THR B 225 ? -13.05097 -25.24316 -9.44417 1.000 35.48822 C ? C ? 225 1 + ATOM 4153 O . THR B 225 ? -13.95640 -24.41212 -9.55173 1.000 35.82804 O ? C ? 225 1 + ATOM 4154 CB . THR B 225 ? -11.19514 -25.97423 -10.98866 1.000 35.30098 C ? C ? 225 1 + ATOM 4155 OG1 . THR B 225 ? -10.35842 -26.48982 -9.94588 1.000 47.54363 O ? C ? 225 1 + ATOM 4156 CG2 . THR B 225 ? -10.86823 -24.50106 -11.20804 1.000 29.06927 C ? C ? 225 1 + ATOM 4157 N . THR B 226 ? -12.36371 -25.42788 -8.32273 1.000 40.99698 N ? C ? 226 1 + ATOM 4158 CA . THR B 226 ? -12.45069 -24.54598 -7.17041 1.000 38.26653 C ? C ? 226 1 + ATOM 4159 C . THR B 226 ? -11.14257 -23.78263 -7.02191 1.000 35.00665 C ? C ? 226 1 + ATOM 4160 O . THR B 226 ? -10.11842 -24.13245 -7.61494 1.000 38.79199 O ? C ? 226 1 + ATOM 4161 CB . THR B 226 ? -12.74354 -25.33344 -5.88967 1.000 37.00877 C ? C ? 226 1 + ATOM 4162 OG1 . THR B 226 ? -11.61834 -26.16348 -5.57576 1.000 41.81205 O ? C ? 226 1 + ATOM 4163 CG2 . THR B 226 ? -13.97856 -26.20797 -6.06528 1.000 38.78774 C ? C ? 226 1 + ATOM 4164 N . LEU B 227 ? -11.18863 -22.72433 -6.21271 1.000 32.42667 N ? C ? 227 1 + ATOM 4165 CA . LEU B 227 ? -9.99046 -21.92449 -5.98525 1.000 40.69583 C ? C ? 227 1 + ATOM 4166 C . LEU B 227 ? -8.89928 -22.74631 -5.30767 1.000 40.14894 C ? C ? 227 1 + ATOM 4167 O . LEU B 227 ? -7.72588 -22.67474 -5.69423 1.000 35.62151 O ? C ? 227 1 + ATOM 4168 CB . LEU B 227 ? -10.33879 -20.69187 -5.15085 1.000 38.94577 C ? C ? 227 1 + ATOM 4169 CG . LEU B 227 ? -9.52334 -19.42697 -5.42082 1.000 44.95366 C ? C ? 227 1 + ATOM 4170 CD1 . LEU B 227 ? -9.45569 -19.14682 -6.91099 1.000 35.58769 C ? C ? 227 1 + ATOM 4171 CD2 . LEU B 227 ? -10.14492 -18.25328 -4.68805 1.000 45.57660 C ? C ? 227 1 + ATOM 4172 N . ASN B 228 ? -9.26831 -23.54125 -4.29994 1.000 37.89265 N ? C ? 228 1 + ATOM 4173 CA . ASN B 228 ? -8.27555 -24.34928 -3.59897 1.000 41.74098 C ? C ? 228 1 + ATOM 4174 C . ASN B 228 ? -7.68283 -25.41898 -4.51082 1.000 41.82272 C ? C ? 228 1 + ATOM 4175 O . ASN B 228 ? -6.46417 -25.62693 -4.51843 1.000 45.36154 O ? C ? 228 1 + ATOM 4176 CB . ASN B 228 ? -8.89464 -24.97930 -2.34940 1.000 41.10128 C ? C ? 228 1 + ATOM 4177 CG . ASN B 228 ? -9.13179 -23.96758 -1.24089 1.000 47.93999 C ? C ? 228 1 + ATOM 4178 OD1 . ASN B 228 ? -8.60198 -22.85603 -1.27422 1.000 52.55249 O ? C ? 228 1 + ATOM 4179 ND2 . ASN B 228 ? -9.92308 -24.35237 -0.24828 1.000 43.37554 N ? C ? 228 1 + ATOM 4180 N . ASP B 229 ? -8.52187 -26.10190 -5.29245 1.000 37.47772 N ? C ? 229 1 + ATOM 4181 CA . ASP B 229 ? -8.00746 -27.11833 -6.20509 1.000 44.43410 C ? C ? 229 1 + ATOM 4182 C . ASP B 229 ? -7.11040 -26.50439 -7.27190 1.000 42.31959 C ? C ? 229 1 + ATOM 4183 O . ASP B 229 ? -6.07023 -27.07536 -7.62093 1.000 36.00329 O ? C ? 229 1 + ATOM 4184 CB . ASP B 229 ? -9.16302 -27.88394 -6.84790 1.000 50.16793 C ? C ? 229 1 + ATOM 4185 CG . ASP B 229 ? -9.66984 -29.00598 -5.96933 1.000 62.43602 C ? C ? 229 1 + ATOM 4186 OD1 . ASP B 229 ? -8.83205 -29.66915 -5.32238 1.000 64.82448 O ? C ? 229 1 + ATOM 4187 OD2 . ASP B 229 ? -10.89898 -29.22029 -5.91707 1.000 69.13444 O ? C ? 229 1 + ATOM 4188 N . PHE B 230 ? -7.49208 -25.34064 -7.80196 1.000 32.07324 N ? C ? 230 1 + ATOM 4189 CA . PHE B 230 ? -6.65137 -24.69039 -8.80057 1.000 33.94469 C ? C ? 230 1 + ATOM 4190 C . PHE B 230 ? -5.31263 -24.26494 -8.20533 1.000 34.25854 C ? C ? 230 1 + ATOM 4191 O . PHE B 230 ? -4.26975 -24.38560 -8.85792 1.000 33.36678 O ? C ? 230 1 + ATOM 4192 CB . PHE B 230 ? -7.37745 -23.48810 -9.40403 1.000 29.49222 C ? C ? 230 1 + ATOM 4193 CG . PHE B 230 ? -6.49951 -22.62600 -10.26403 1.000 34.17463 C ? C ? 230 1 + ATOM 4194 CD1 . PHE B 230 ? -6.30941 -22.92400 -11.60345 1.000 34.11896 C ? C ? 230 1 + ATOM 4195 CD2 . PHE B 230 ? -5.85533 -21.52172 -9.72935 1.000 38.77175 C ? C ? 230 1 + ATOM 4196 CE1 . PHE B 230 ? -5.49690 -22.13744 -12.39006 1.000 30.82425 C ? C ? 230 1 + ATOM 4197 CE2 . PHE B 230 ? -5.04052 -20.73442 -10.51076 1.000 34.84475 C ? C ? 230 1 + ATOM 4198 CZ . PHE B 230 ? -4.86189 -21.04148 -11.84246 1.000 30.44944 C ? C ? 230 1 + ATOM 4199 N . ASN B 231 ? -5.31773 -23.76584 -6.96650 1.000 34.38654 N ? C ? 231 1 + ATOM 4200 CA . ASN B 231 ? -4.07270 -23.29541 -6.36774 1.000 36.25887 C ? C ? 231 1 + ATOM 4201 C . ASN B 231 ? -3.10722 -24.43823 -6.09205 1.000 40.56902 C ? C ? 231 1 + ATOM 4202 O . ASN B 231 ? -1.89209 -24.22066 -6.05664 1.000 38.05842 O ? C ? 231 1 + ATOM 4203 CB . ASN B 231 ? -4.36254 -22.51967 -5.08586 1.000 33.70447 C ? C ? 231 1 + ATOM 4204 CG . ASN B 231 ? -4.96405 -21.15977 -5.36138 1.000 38.63673 C ? C ? 231 1 + ATOM 4205 OD1 . ASN B 231 ? -4.85471 -20.63546 -6.46935 1.000 29.50818 O ? C ? 231 1 + ATOM 4206 ND2 . ASN B 231 ? -5.59921 -20.57713 -4.35348 1.000 41.06910 N ? C ? 231 1 + ATOM 4207 N . LEU B 232 ? -3.61820 -25.65493 -5.89861 1.000 32.88067 N ? C ? 232 1 + ATOM 4208 CA . LEU B 232 ? -2.73025 -26.79801 -5.72018 1.000 35.39825 C ? C ? 232 1 + ATOM 4209 C . LEU B 232 ? -1.88921 -27.03889 -6.96912 1.000 43.42251 C ? C ? 232 1 + ATOM 4210 O . LEU B 232 ? -0.70942 -27.39944 -6.87296 1.000 50.96993 O ? C ? 232 1 + ATOM 4211 CB . LEU B 232 ? -3.54413 -28.04146 -5.37177 1.000 40.68602 C ? C ? 232 1 + ATOM 4212 CG . LEU B 232 ? -2.93329 -28.95670 -4.31404 1.000 47.78897 C ? C ? 232 1 + ATOM 4213 CD1 . LEU B 232 ? -2.93978 -28.27279 -2.95380 1.000 47.52805 C ? C ? 232 1 + ATOM 4214 CD2 . LEU B 232 ? -3.68286 -30.27641 -4.26564 1.000 45.11618 C ? C ? 232 1 + ATOM 4215 N . VAL B 233 ? -2.47800 -26.83135 -8.15016 1.000 36.68312 N ? C ? 233 1 + ATOM 4216 CA . VAL B 233 ? -1.74865 -27.00063 -9.40401 1.000 43.46562 C ? C ? 233 1 + ATOM 4217 C . VAL B 233 ? -0.93948 -25.75164 -9.74224 1.000 44.17787 C ? C ? 233 1 + ATOM 4218 O . VAL B 233 ? 0.13566 -25.84904 -10.34702 1.000 49.68049 O ? C ? 233 1 + ATOM 4219 CB . VAL B 233 ? -2.72494 -27.36034 -10.53870 1.000 42.93158 C ? C ? 233 1 + ATOM 4220 CG1 . VAL B 233 ? -1.98246 -27.55116 -11.85901 1.000 42.77287 C ? C ? 233 1 + ATOM 4221 CG2 . VAL B 233 ? -3.50835 -28.61055 -10.18372 1.000 42.26796 C ? C ? 233 1 + ATOM 4222 N . ALA B 234 ? -1.42930 -24.56958 -9.36239 1.000 38.31206 N ? C ? 234 1 + ATOM 4223 CA . ALA B 234 ? -0.68680 -23.34084 -9.62165 1.000 40.11190 C ? C ? 234 1 + ATOM 4224 C . ALA B 234 ? 0.63775 -23.32735 -8.86617 1.000 36.34739 C ? C ? 234 1 + ATOM 4225 O . ALA B 234 ? 1.68254 -22.98592 -9.43283 1.000 32.95903 O ? C ? 234 1 + ATOM 4226 CB . ALA B 234 ? -1.53870 -22.12769 -9.24831 1.000 36.03658 C ? C ? 234 1 + ATOM 4227 N . MET B 235 ? 0.61267 -23.69854 -7.58045 1.000 34.41042 N ? C ? 235 1 + ATOM 4228 CA . MET B 235 ? 1.83700 -23.71354 -6.78437 1.000 36.05579 C ? C ? 235 1 + ATOM 4229 C . MET B 235 ? 2.86129 -24.69066 -7.34353 1.000 37.25522 C ? C ? 235 1 + ATOM 4230 O . MET B 235 ? 4.06903 -24.44769 -7.24290 1.000 37.05006 O ? C ? 235 1 + ATOM 4231 CB . MET B 235 ? 1.51508 -24.06295 -5.33099 1.000 53.05127 C ? C ? 235 1 + ATOM 4232 CG . MET B 235 ? 0.63477 -23.04571 -4.62573 1.000 63.95273 C ? C ? 235 1 + ATOM 4233 SD . MET B 235 ? 0.07882 -23.63597 -3.01106 1.000 91.86589 S ? C ? 235 1 + ATOM 4234 CE . MET B 235 ? -1.16727 -22.40494 -2.61419 1.000 67.57575 C ? C ? 235 1 + ATOM 4235 N . LYS B 236 ? 2.40186 -25.79821 -7.93007 1.000 33.53923 N ? C ? 236 1 + ATOM 4236 CA . LYS B 236 ? 3.31998 -26.76518 -8.52247 1.000 37.79127 C ? C ? 236 1 + ATOM 4237 C . LYS B 236 ? 4.04873 -26.18401 -9.72952 1.000 36.61947 C ? C ? 236 1 + ATOM 4238 O . LYS B 236 ? 5.18243 -26.58342 -10.02289 1.000 34.82070 O ? C ? 236 1 + ATOM 4239 CB . LYS B 236 ? 2.55098 -28.03206 -8.90923 1.000 40.01424 C ? C ? 236 1 + ATOM 4240 CG . LYS B 236 ? 3.41778 -29.22308 -9.30300 1.000 51.49645 C ? C ? 236 1 + ATOM 4241 CD . LYS B 236 ? 2.84370 -30.52788 -8.74883 1.000 64.04931 C ? C ? 236 1 + ATOM 4242 CE . LYS B 236 ? 1.35724 -30.67130 -9.06078 1.000 65.35903 C ? C ? 236 1 + ATOM 4243 NZ . LYS B 236 ? 0.73746 -31.83754 -8.36730 1.000 64.58439 N ? C ? 236 1 + ATOM 4244 N . TYR B 237 ? 3.42497 -25.23955 -10.43214 1.000 30.54708 N ? C ? 237 1 + ATOM 4245 CA . TYR B 237 ? 4.00682 -24.63034 -11.61858 1.000 29.10243 C ? C ? 237 1 + ATOM 4246 C . TYR B 237 ? 4.54289 -23.22643 -11.35118 1.000 31.41503 C ? C ? 237 1 + ATOM 4247 O . TYR B 237 ? 4.69333 -22.43833 -12.29029 1.000 35.27590 O ? C ? 237 1 + ATOM 4248 CB . TYR B 237 ? 2.97824 -24.61544 -12.75052 1.000 31.72697 C ? C ? 237 1 + ATOM 4249 CG . TYR B 237 ? 2.74172 -25.98296 -13.36356 1.000 32.92537 C ? C ? 237 1 + ATOM 4250 CD1 . TYR B 237 ? 1.79112 -26.84981 -12.84028 1.000 32.34186 C ? C ? 237 1 + ATOM 4251 CD2 . TYR B 237 ? 3.48179 -26.40880 -14.46189 1.000 35.17205 C ? C ? 237 1 + ATOM 4252 CE1 . TYR B 237 ? 1.58004 -28.10284 -13.40008 1.000 38.37522 C ? C ? 237 1 + ATOM 4253 CE2 . TYR B 237 ? 3.28097 -27.65415 -15.02649 1.000 32.05844 C ? C ? 237 1 + ATOM 4254 CZ . TYR B 237 ? 2.32966 -28.49866 -14.49331 1.000 37.34564 C ? C ? 237 1 + ATOM 4255 OH . TYR B 237 ? 2.13022 -29.74021 -15.05752 1.000 39.82907 O ? C ? 237 1 + ATOM 4256 N . ASN B 238 ? 4.84236 -22.90988 -10.08830 1.000 35.17968 N ? C ? 238 1 + ATOM 4257 CA . ASN B 238 ? 5.38547 -21.60902 -9.68688 1.000 35.48034 C ? C ? 238 1 + ATOM 4258 C . ASN B 238 ? 4.49221 -20.45548 -10.13764 1.000 30.67846 C ? C ? 238 1 + ATOM 4259 O . ASN B 238 ? 4.96942 -19.43252 -10.62674 1.000 28.81117 O ? C ? 238 1 + ATOM 4260 CB . ASN B 238 ? 6.81674 -21.42075 -10.19652 1.000 36.71996 C ? C ? 238 1 + ATOM 4261 CG . ASN B 238 ? 7.85720 -21.94276 -9.21792 1.000 53.74012 C ? C ? 238 1 + ATOM 4262 OD1 . ASN B 238 ? 7.67307 -21.87518 -8.00094 1.000 54.04255 O ? C ? 238 1 + ATOM 4263 ND2 . ASN B 238 ? 8.95840 -22.46402 -9.74647 1.000 61.89406 N ? C ? 238 1 + ATOM 4264 N . TYR B 239 ? 3.18614 -20.62311 -9.97659 1.000 29.27884 N ? C ? 239 1 + ATOM 4265 CA . TYR B 239 ? 2.22720 -19.55192 -10.19327 1.000 30.90479 C ? C ? 239 1 + ATOM 4266 C . TYR B 239 ? 1.78971 -18.98185 -8.85102 1.000 37.32944 C ? C ? 239 1 + ATOM 4267 O . TYR B 239 ? 1.79004 -19.67837 -7.83174 1.000 30.55657 O ? C ? 239 1 + ATOM 4268 CB . TYR B 239 ? 1.00494 -20.04672 -10.97214 1.000 25.45851 C ? C ? 239 1 + ATOM 4269 CG . TYR B 239 ? 1.13846 -19.93507 -12.47459 1.000 26.74218 C ? C ? 239 1 + ATOM 4270 CD1 . TYR B 239 ? 2.15638 -20.59353 -13.15366 1.000 29.05204 C ? C ? 239 1 + ATOM 4271 CD2 . TYR B 239 ? 0.24064 -19.17969 -13.21475 1.000 29.09283 C ? C ? 239 1 + ATOM 4272 CE1 . TYR B 239 ? 2.28241 -20.49509 -14.52912 1.000 27.22734 C ? C ? 239 1 + ATOM 4273 CE2 . TYR B 239 ? 0.35613 -19.07557 -14.59264 1.000 30.09508 C ? C ? 239 1 + ATOM 4274 CZ . TYR B 239 ? 1.37868 -19.73436 -15.24338 1.000 27.08643 C ? C ? 239 1 + ATOM 4275 OH . TYR B 239 ? 1.49594 -19.63330 -16.60991 1.000 27.24711 O ? C ? 239 1 + ATOM 4276 N . GLU B 240 ? 1.42952 -17.70150 -8.85667 1.000 33.11929 N ? C ? 240 1 + ATOM 4277 CA . GLU B 240 ? 0.91143 -17.08510 -7.64655 1.000 28.65360 C ? C ? 240 1 + ATOM 4278 C . GLU B 240 ? -0.41630 -17.73169 -7.26408 1.000 30.76005 C ? C ? 240 1 + ATOM 4279 O . GLU B 240 ? -1.23647 -18.02956 -8.13747 1.000 34.38884 O ? C ? 240 1 + ATOM 4280 CB . GLU B 240 ? 0.70482 -15.58776 -7.84084 1.000 33.23091 C ? C ? 240 1 + ATOM 4281 CG . GLU B 240 ? 1.90900 -14.73156 -7.53795 1.000 31.44916 C ? C ? 240 1 + ATOM 4282 CD . GLU B 240 ? 1.56592 -13.25699 -7.58337 1.000 47.23696 C ? C ? 240 1 + ATOM 4283 OE1 . GLU B 240 ? 0.37437 -12.93769 -7.80049 1.000 41.53472 O ? C ? 240 1 + ATOM 4284 OE2 . GLU B 240 ? 2.47821 -12.42122 -7.40385 1.000 48.13241 O ? C ? 240 1 + ATOM 4285 N . PRO B 241 ? -0.65543 -17.97017 -5.97800 1.000 32.98372 N ? C ? 241 1 + ATOM 4286 CA . PRO B 241 ? -1.97370 -18.45923 -5.56431 1.000 37.48085 C ? C ? 241 1 + ATOM 4287 C . PRO B 241 ? -3.03623 -17.41422 -5.86264 1.000 36.11209 C ? C ? 241 1 + ATOM 4288 O . PRO B 241 ? -2.87500 -16.23204 -5.55025 1.000 36.79386 O ? C ? 241 1 + ATOM 4289 CB . PRO B 241 ? -1.80839 -18.69793 -4.05829 1.000 38.22443 C ? C ? 241 1 + ATOM 4290 CG . PRO B 241 ? -0.32513 -18.84067 -3.85689 1.000 36.52056 C ? C ? 241 1 + ATOM 4291 CD . PRO B 241 ? 0.28026 -17.89095 -4.84526 1.000 37.30647 C ? C ? 241 1 + ATOM 4292 N . LEU B 242 ? -4.11688 -17.85357 -6.49844 1.000 32.89571 N ? C ? 242 1 + ATOM 4293 CA . LEU B 242 ? -5.20215 -16.94733 -6.84123 1.000 37.68940 C ? C ? 242 1 + ATOM 4294 C . LEU B 242 ? -6.06096 -16.68991 -5.60892 1.000 37.73947 C ? C ? 242 1 + ATOM 4295 O . LEU B 242 ? -6.43663 -17.62448 -4.89306 1.000 39.28145 O ? C ? 242 1 + ATOM 4296 CB . LEU B 242 ? -6.04520 -17.52371 -7.97831 1.000 29.04018 C ? C ? 242 1 + ATOM 4297 CG . LEU B 242 ? -6.87985 -16.52699 -8.78905 1.000 31.96649 C ? C ? 242 1 + ATOM 4298 CD1 . LEU B 242 ? -5.98901 -15.60017 -9.61437 1.000 27.54553 C ? C ? 242 1 + ATOM 4299 CD2 . LEU B 242 ? -7.85664 -17.26809 -9.68336 1.000 33.21175 C ? C ? 242 1 + ATOM 4300 N . THR B 243 ? -6.35849 -15.42137 -5.35979 1.000 35.13818 N ? C ? 243 1 + ATOM 4301 CA . THR B 243 ? -7.11314 -14.98614 -4.19623 1.000 34.09210 C ? C ? 243 1 + ATOM 4302 C . THR B 243 ? -8.51912 -14.57030 -4.61385 1.000 38.52215 C ? C ? 243 1 + ATOM 4303 O . THR B 243 ? -8.85807 -14.51990 -5.80038 1.000 33.10017 O ? C ? 243 1 + ATOM 4304 CB . THR B 243 ? -6.39928 -13.83019 -3.49463 1.000 36.04176 C ? C ? 243 1 + ATOM 4305 OG1 . THR B 243 ? -6.57674 -12.62890 -4.25577 1.000 38.36788 O ? C ? 243 1 + ATOM 4306 CG2 . THR B 243 ? -4.91339 -14.12277 -3.37355 1.000 42.06752 C ? C ? 243 1 + ATOM 4307 N . GLN B 244 ? -9.34153 -14.25981 -3.60968 1.000 40.85711 N ? C ? 244 1 + ATOM 4308 CA . GLN B 244 ? -10.69961 -13.79898 -3.87523 1.000 39.61006 C ? C ? 244 1 + ATOM 4309 C . GLN B 244 ? -10.71009 -12.39439 -4.46648 1.000 44.44192 C ? C ? 244 1 + ATOM 4310 O . GLN B 244 ? -11.59495 -12.06458 -5.26675 1.000 38.20147 O ? C ? 244 1 + ATOM 4311 CB . GLN B 244 ? -11.52615 -13.85121 -2.58927 1.000 40.67399 C ? C ? 244 1 + ATOM 4312 CG . GLN B 244 ? -12.94310 -13.32203 -2.72995 1.000 46.96467 C ? C ? 244 1 + ATOM 4313 CD . GLN B 244 ? -13.74659 -14.07447 -3.77085 1.000 51.00038 C ? C ? 244 1 + ATOM 4314 OE1 . GLN B 244 ? -13.51115 -15.25751 -4.01970 1.000 56.08830 O ? C ? 244 1 + ATOM 4315 NE2 . GLN B 244 ? -14.69920 -13.38730 -4.39189 1.000 47.65210 N ? C ? 244 1 + ATOM 4316 N . ASP B 245 ? -9.74037 -11.55799 -4.08877 1.000 39.90559 N ? C ? 245 1 + ATOM 4317 CA . ASP B 245 ? -9.62947 -10.23575 -4.69473 1.000 38.15434 C ? C ? 245 1 + ATOM 4318 C . ASP B 245 ? -9.35243 -10.34215 -6.18638 1.000 33.53438 C ? C ? 245 1 + ATOM 4319 O . ASP B 245 ? -9.89697 -9.57022 -6.98321 1.000 34.67128 O ? C ? 245 1 + ATOM 4320 CB . ASP B 245 ? -8.53277 -9.43132 -3.99929 1.000 36.98029 C ? C ? 245 1 + ATOM 4321 CG . ASP B 245 ? -8.92884 -8.99687 -2.60503 1.000 49.93932 C ? C ? 245 1 + ATOM 4322 OD1 . ASP B 245 ? -9.87024 -8.18527 -2.48352 1.000 58.99194 O ? C ? 245 1 + ATOM 4323 OD2 . ASP B 245 ? -8.30991 -9.47783 -1.63125 1.000 56.88729 O ? C ? 245 1 + ATOM 4324 N . HIS B 246 ? -8.50945 -11.29903 -6.58150 1.000 39.14484 N ? C ? 246 1 + ATOM 4325 CA . HIS B 246 ? -8.24260 -11.52140 -7.99836 1.000 30.77619 C ? C ? 246 1 + ATOM 4326 C . HIS B 246 ? -9.50293 -11.94919 -8.73797 1.000 34.35167 C ? C ? 246 1 + ATOM 4327 O . HIS B 246 ? -9.75880 -11.49082 -9.85691 1.000 29.87448 O ? C ? 246 1 + ATOM 4328 CB . HIS B 246 ? -7.14156 -12.56826 -8.16347 1.000 36.14007 C ? C ? 246 1 + ATOM 4329 CG . HIS B 246 ? -5.78429 -12.08952 -7.74569 1.000 37.43952 C ? C ? 246 1 + ATOM 4330 ND1 . HIS B 246 ? -4.78244 -12.94567 -7.34024 1.000 41.82244 N ? C ? 246 1 + ATOM 4331 CD2 . HIS B 246 ? -5.26325 -10.84148 -7.67265 1.000 28.82718 C ? C ? 246 1 + ATOM 4332 CE1 . HIS B 246 ? -3.70468 -12.24594 -7.03192 1.000 31.88579 C ? C ? 246 1 + ATOM 4333 NE2 . HIS B 246 ? -3.96972 -10.96644 -7.22556 1.000 42.38857 N ? C ? 246 1 + ATOM 4334 N . VAL B 247 ? -10.30526 -12.82448 -8.12751 1.000 37.74909 N ? C ? 247 1 + ATOM 4335 CA . VAL B 247 ? -11.57290 -13.21526 -8.73793 1.000 34.35266 C ? C ? 247 1 + ATOM 4336 C . VAL B 247 ? -12.47479 -12.00006 -8.90702 1.000 34.08891 C ? C ? 247 1 + ATOM 4337 O . VAL B 247 ? -13.15186 -11.84744 -9.93150 1.000 31.95869 O ? C ? 247 1 + ATOM 4338 CB . VAL B 247 ? -12.25607 -14.31553 -7.90429 1.000 37.32665 C ? C ? 247 1 + ATOM 4339 CG1 . VAL B 247 ? -13.56709 -14.73513 -8.55974 1.000 30.78223 C ? C ? 247 1 + ATOM 4340 CG2 . VAL B 247 ? -11.32978 -15.50680 -7.73675 1.000 31.98838 C ? C ? 247 1 + ATOM 4341 N . ASP B 248 ? -12.49336 -11.11190 -7.90932 1.000 37.06807 N ? C ? 248 1 + ATOM 4342 CA . ASP B 248 ? -13.30167 -9.90131 -8.01626 1.000 39.75176 C ? C ? 248 1 + ATOM 4343 C . ASP B 248 ? -12.78858 -8.99489 -9.12479 1.000 35.18417 C ? C ? 248 1 + ATOM 4344 O . ASP B 248 ? -13.57811 -8.39523 -9.86509 1.000 39.57151 O ? C ? 248 1 + ATOM 4345 CB . ASP B 248 ? -13.31777 -9.16122 -6.67990 1.000 43.81804 C ? C ? 248 1 + ATOM 4346 CG . ASP B 248 ? -14.29963 -9.76436 -5.69742 1.000 55.07739 C ? C ? 248 1 + ATOM 4347 OD1 . ASP B 248 ? -15.52105 -9.70466 -5.96368 1.000 56.01164 O ? C ? 248 1 + ATOM 4348 OD2 . ASP B 248 ? -13.85172 -10.31254 -4.66761 1.000 58.41340 O ? C ? 248 1 + ATOM 4349 N . ILE B 249 ? -11.46638 -8.89644 -9.26092 1.000 31.55831 N ? C ? 249 1 + ATOM 4350 CA . ILE B 249 ? -10.87375 -8.03704 -10.27961 1.000 35.98734 C ? C ? 249 1 + ATOM 4351 C . ILE B 249 ? -11.18464 -8.56316 -11.67772 1.000 28.36987 C ? C ? 249 1 + ATOM 4352 O . ILE B 249 ? -11.45614 -7.78817 -12.60239 1.000 36.80089 O ? C ? 249 1 + ATOM 4353 CB . ILE B 249 ? -9.36127 -7.90809 -10.02036 1.000 35.07160 C ? C ? 249 1 + ATOM 4354 CG1 . ILE B 249 ? -9.12753 -7.02711 -8.78940 1.000 34.80925 C ? C ? 249 1 + ATOM 4355 CG2 . ILE B 249 ? -8.64335 -7.35999 -11.23279 1.000 38.72242 C ? C ? 249 1 + ATOM 4356 CD1 . ILE B 249 ? -7.73595 -7.10986 -8.21299 1.000 40.13724 C ? C ? 249 1 + ATOM 4357 N . LEU B 250 ? -11.18357 -9.88265 -11.84937 1.000 38.24985 N ? C ? 250 1 + ATOM 4358 CA . LEU B 250 ? -11.51766 -10.50328 -13.12707 1.000 29.11157 C ? C ? 250 1 + ATOM 4359 C . LEU B 250 ? -13.01520 -10.51866 -13.41531 1.000 33.01867 C ? C ? 250 1 + ATOM 4360 O . LEU B 250 ? -13.42864 -11.10381 -14.42240 1.000 35.51436 O ? C ? 250 1 + ATOM 4361 CB . LEU B 250 ? -10.97374 -11.93386 -13.16790 1.000 29.32402 C ? C ? 250 1 + ATOM 4362 CG . LEU B 250 ? -9.45094 -12.06196 -13.10616 1.000 33.31979 C ? C ? 250 1 + ATOM 4363 CD1 . LEU B 250 ? -9.04689 -13.51092 -12.90842 1.000 29.88169 C ? C ? 250 1 + ATOM 4364 CD2 . LEU B 250 ? -8.82160 -11.49389 -14.36905 1.000 28.89415 C ? C ? 250 1 + ATOM 4365 N . GLY B 251 ? -13.82743 -9.88484 -12.57454 1.000 34.98359 N ? C ? 251 1 + ATOM 4366 CA . GLY B 251 ? -15.26597 -9.92935 -12.69893 1.000 34.09632 C ? C ? 251 1 + ATOM 4367 C . GLY B 251 ? -15.81480 -9.40361 -14.01325 1.000 41.08224 C ? C ? 251 1 + ATOM 4368 O . GLY B 251 ? -16.52625 -10.11274 -14.73459 1.000 35.75752 O ? C ? 251 1 + ATOM 4369 N . PRO B 252 ? -15.52250 -8.13615 -14.33827 1.000 43.47555 N ? C ? 252 1 + ATOM 4370 CA . PRO B 252 ? -16.02680 -7.57984 -15.60935 1.000 38.75261 C ? C ? 252 1 + ATOM 4371 C . PRO B 252 ? -15.58158 -8.34939 -16.84546 1.000 37.20474 C ? C ? 252 1 + ATOM 4372 O . PRO B 252 ? -16.37188 -8.50005 -17.78581 1.000 33.27569 O ? C ? 252 1 + ATOM 4373 CB . PRO B 252 ? -15.47689 -6.14662 -15.59749 1.000 38.78839 C ? C ? 252 1 + ATOM 4374 CG . PRO B 252 ? -15.36052 -5.81473 -14.14877 1.000 36.24589 C ? C ? 252 1 + ATOM 4375 CD . PRO B 252 ? -14.92877 -7.09226 -13.48181 1.000 42.37312 C ? C ? 252 1 + ATOM 4376 N . LEU B 253 ? -14.33824 -8.83622 -16.88168 1.000 29.65192 N ? C ? 253 1 + ATOM 4377 CA . LEU B 253 ? -13.90716 -9.64399 -18.01971 1.000 38.14886 C ? C ? 253 1 + ATOM 4378 C . LEU B 253 ? -14.72202 -10.92900 -18.12145 1.000 35.64052 C ? C ? 253 1 + ATOM 4379 O . LEU B 253 ? -15.06991 -11.36727 -19.22465 1.000 32.49628 O ? C ? 253 1 + ATOM 4380 CB . LEU B 253 ? -12.41335 -9.96361 -17.91504 1.000 29.53066 C ? C ? 253 1 + ATOM 4381 CG . LEU B 253 ? -11.41708 -8.85384 -18.27192 1.000 37.13666 C ? C ? 253 1 + ATOM 4382 CD1 . LEU B 253 ? -9.97817 -9.36634 -18.21839 1.000 22.10551 C ? C ? 253 1 + ATOM 4383 CD2 . LEU B 253 ? -11.72955 -8.26305 -19.64091 1.000 26.42324 C ? C ? 253 1 + ATOM 4384 N . SER B 254 ? -15.04109 -11.54223 -16.97821 1.000 39.05172 N ? C ? 254 1 + ATOM 4385 CA . SER B 254 ? -15.81306 -12.78096 -16.98480 1.000 33.30852 C ? C ? 254 1 + ATOM 4386 C . SER B 254 ? -17.22179 -12.55240 -17.51914 1.000 39.13015 C ? C ? 254 1 + ATOM 4387 O . SER B 254 ? -17.73785 -13.36169 -18.30075 1.000 38.70005 O ? C ? 254 1 + ATOM 4388 CB . SER B 254 ? -15.86235 -13.36795 -15.57431 1.000 38.12566 C ? C ? 254 1 + ATOM 4389 OG . SER B 254 ? -16.74345 -14.47753 -15.51133 1.000 41.39474 O ? C ? 254 1 + ATOM 4390 N . ALA B 255 ? -17.85946 -11.45241 -17.10889 1.000 34.90063 N ? C ? 255 1 + ATOM 4391 CA . ALA B 255 ? -19.21604 -11.16815 -17.56224 1.000 43.00212 C ? C ? 255 1 + ATOM 4392 C . ALA B 255 ? -19.24679 -10.76650 -19.03089 1.000 39.82998 C ? C ? 255 1 + ATOM 4393 O . ALA B 255 ? -20.21273 -11.07771 -19.73718 1.000 38.86283 O ? C ? 255 1 + ATOM 4394 CB . ALA B 255 ? -19.83541 -10.06773 -16.70098 1.000 35.57938 C ? C ? 255 1 + ATOM 4395 N . GLN B 256 ? -18.21535 -10.06237 -19.50194 1.000 36.61361 N ? C ? 256 1 + ATOM 4396 CA . GLN B 256 ? -18.17875 -9.65260 -20.90141 1.000 36.68872 C ? C ? 256 1 + ATOM 4397 C . GLN B 256 ? -18.06618 -10.85852 -21.82676 1.000 33.58597 C ? C ? 256 1 + ATOM 4398 O . GLN B 256 ? -18.69652 -10.89500 -22.88864 1.000 38.24168 O ? C ? 256 1 + ATOM 4399 CB . GLN B 256 ? -17.01836 -8.68272 -21.12662 1.000 40.07849 C ? C ? 256 1 + ATOM 4400 CG . GLN B 256 ? -16.74773 -8.34819 -22.58899 1.000 53.41163 C ? C ? 256 1 + ATOM 4401 CD . GLN B 256 ? -15.65372 -7.30666 -22.75229 1.000 60.87943 C ? C ? 256 1 + ATOM 4402 OE1 . GLN B 256 ? -15.14440 -6.76897 -21.76731 1.000 55.38237 O ? C ? 256 1 + ATOM 4403 NE2 . GLN B 256 ? -15.28699 -7.01685 -23.99831 1.000 52.24916 N ? C ? 256 1 + ATOM 4404 N . THR B 257 ? -17.27817 -11.85790 -21.43831 1.000 33.34010 N ? C ? 257 1 + ATOM 4405 CA . THR B 257 ? -17.09321 -13.05747 -22.24308 1.000 28.60968 C ? C ? 257 1 + ATOM 4406 C . THR B 257 ? -18.09379 -14.15924 -21.91656 1.000 36.83935 C ? C ? 257 1 + ATOM 4407 O . THR B 257 ? -18.23871 -15.09599 -22.70963 1.000 35.22767 O ? C ? 257 1 + ATOM 4408 CB . THR B 257 ? -15.66944 -13.60084 -22.06309 1.000 30.87585 C ? C ? 257 1 + ATOM 4409 OG1 . THR B 257 ? -15.47271 -13.99827 -20.69878 1.000 26.03277 O ? C ? 257 1 + ATOM 4410 CG2 . THR B 257 ? -14.64203 -12.53525 -22.42688 1.000 28.01302 C ? C ? 257 1 + ATOM 4411 N . GLY B 258 ? -18.78814 -14.07046 -20.78381 1.000 42.86356 N ? C ? 258 1 + ATOM 4412 CA . GLY B 258 ? -19.70710 -15.11726 -20.38624 1.000 38.38324 C ? C ? 258 1 + ATOM 4413 C . GLY B 258 ? -19.04570 -16.34140 -19.80352 1.000 40.12937 C ? C ? 258 1 + ATOM 4414 O . GLY B 258 ? -19.67677 -17.40108 -19.73293 1.000 43.24071 O ? C ? 258 1 + ATOM 4415 N . ILE B 259 ? -17.79171 -16.22805 -19.37710 1.000 37.41771 N ? C ? 259 1 + ATOM 4416 CA . ILE B 259 ? -17.01642 -17.35044 -18.86516 1.000 31.69449 C ? C ? 259 1 + ATOM 4417 C . ILE B 259 ? -16.71545 -17.09441 -17.39684 1.000 37.43409 C ? C ? 259 1 + ATOM 4418 O . ILE B 259 ? -16.00889 -16.13473 -17.06263 1.000 37.94735 O ? C ? 259 1 + ATOM 4419 CB . ILE B 259 ? -15.72104 -17.54687 -19.66447 1.000 33.22626 C ? C ? 259 1 + ATOM 4420 CG1 . ILE B 259 ? -16.04933 -17.96813 -21.09771 1.000 37.28692 C ? C ? 259 1 + ATOM 4421 CG2 . ILE B 259 ? -14.81732 -18.56452 -18.98043 1.000 36.63091 C ? C ? 259 1 + ATOM 4422 CD1 . ILE B 259 ? -14.87856 -17.86855 -22.03105 1.000 36.62271 C ? C ? 259 1 + ATOM 4423 N . ALA B 260 ? -17.24829 -17.95033 -16.52577 1.000 40.64445 N ? C ? 260 1 + ATOM 4424 CA . ALA B 260 ? -16.98453 -17.83976 -15.09835 1.000 33.20331 C ? C ? 260 1 + ATOM 4425 C . ALA B 260 ? -15.48709 -17.91004 -14.81796 1.000 33.32110 C ? C ? 260 1 + ATOM 4426 O . ALA B 260 ? -14.72743 -18.58079 -15.52296 1.000 32.40884 O ? C ? 260 1 + ATOM 4427 CB . ALA B 260 ? -17.71497 -18.94400 -14.33380 1.000 31.23178 C ? C ? 260 1 + ATOM 4428 N . VAL B 261 ? -15.06532 -17.19908 -13.77034 1.000 34.14522 N ? C ? 261 1 + ATOM 4429 CA . VAL B 261 ? -13.64329 -17.12366 -13.44294 1.000 31.77114 C ? C ? 261 1 + ATOM 4430 C . VAL B 261 ? -13.09199 -18.50537 -13.11611 1.000 35.22127 C ? C ? 261 1 + ATOM 4431 O . VAL B 261 ? -11.97775 -18.85678 -13.52332 1.000 31.93612 O ? C ? 261 1 + ATOM 4432 CB . VAL B 261 ? -13.41561 -16.13513 -12.28469 1.000 32.02335 C ? C ? 261 1 + ATOM 4433 CG1 . VAL B 261 ? -11.94524 -16.09239 -11.89712 1.000 31.30406 C ? C ? 261 1 + ATOM 4434 CG2 . VAL B 261 ? -13.91654 -14.74415 -12.66724 1.000 32.39757 C ? C ? 261 1 + ATOM 4435 N . LEU B 262 ? -13.85879 -19.31151 -12.37563 1.000 33.52032 N ? C ? 262 1 + ATOM 4436 CA . LEU B 262 ? -13.40669 -20.65820 -12.04364 1.000 33.19403 C ? C ? 262 1 + ATOM 4437 C . LEU B 262 ? -13.42498 -21.58597 -13.25247 1.000 33.90723 C ? C ? 262 1 + ATOM 4438 O . LEU B 262 ? -12.68475 -22.57575 -13.26952 1.000 33.37046 O ? C ? 262 1 + ATOM 4439 CB . LEU B 262 ? -14.25964 -21.23752 -10.91138 1.000 28.67933 C ? C ? 262 1 + ATOM 4440 CG . LEU B 262 ? -14.00894 -20.62939 -9.52680 1.000 32.54293 C ? C ? 262 1 + ATOM 4441 CD1 . LEU B 262 ? -14.97982 -21.18253 -8.49970 1.000 33.55510 C ? C ? 262 1 + ATOM 4442 CD2 . LEU B 262 ? -12.57649 -20.87805 -9.08205 1.000 34.00097 C ? C ? 262 1 + ATOM 4443 N . ASP B 263 ? -14.25085 -21.28913 -14.25984 1.000 31.79847 N ? C ? 263 1 + ATOM 4444 CA . ASP B 263 ? -14.19704 -22.04320 -15.50793 1.000 32.33512 C ? C ? 263 1 + ATOM 4445 C . ASP B 263 ? -12.92528 -21.72404 -16.28311 1.000 33.62282 C ? C ? 263 1 + ATOM 4446 O . ASP B 263 ? -12.28869 -22.62516 -16.84295 1.000 35.54782 O ? C ? 263 1 + ATOM 4447 CB . ASP B 263 ? -15.43593 -21.74892 -16.35437 1.000 29.76265 C ? C ? 263 1 + ATOM 4448 CG . ASP B 263 ? -16.71287 -22.27756 -15.72282 1.000 41.06356 C ? C ? 263 1 + ATOM 4449 OD1 . ASP B 263 ? -16.64102 -22.79814 -14.58998 1.000 46.49479 O ? C ? 263 1 + ATOM 4450 OD2 . ASP B 263 ? -17.78698 -22.17905 -16.35837 1.000 34.92127 O ? C ? 263 1 + ATOM 4451 N . MET B 264 ? -12.53875 -20.44649 -16.32733 1.000 31.45457 N ? C ? 264 1 + ATOM 4452 CA . MET B 264 ? -11.26636 -20.08820 -16.94565 1.000 34.47231 C ? C ? 264 1 + ATOM 4453 C . MET B 264 ? -10.08607 -20.65186 -16.15914 1.000 30.05749 C ? C ? 264 1 + ATOM 4454 O . MET B 264 ? -9.05513 -20.99318 -16.74985 1.000 30.02470 O ? C ? 264 1 + ATOM 4455 CB . MET B 264 ? -11.15045 -18.56543 -17.07469 1.000 29.14513 C ? C ? 264 1 + ATOM 4456 CG . MET B 264 ? -9.93085 -18.09956 -17.85866 1.000 25.99354 C ? C ? 264 1 + ATOM 4457 SD . MET B 264 ? -10.02502 -18.51314 -19.61226 1.000 32.56219 S ? C ? 264 1 + ATOM 4458 CE . MET B 264 ? -11.12160 -17.22076 -20.20334 1.000 31.70418 C ? C ? 264 1 + ATOM 4459 N . CYS B 265 ? -10.21307 -20.75700 -14.83371 1.000 27.56115 N ? C ? 265 1 + ATOM 4460 CA . CYS B 265 ? -9.15155 -21.36876 -14.04055 1.000 26.86685 C ? C ? 265 1 + ATOM 4461 C . CYS B 265 ? -8.95544 -22.82921 -14.42230 1.000 33.59852 C ? C ? 265 1 + ATOM 4462 O . CYS B 265 ? -7.81804 -23.31070 -14.51077 1.000 31.54316 O ? C ? 265 1 + ATOM 4463 CB . CYS B 265 ? -9.46939 -21.24963 -12.55220 1.000 34.09518 C ? C ? 265 1 + ATOM 4464 SG . CYS B 265 ? -9.37118 -19.58115 -11.89782 1.000 32.88419 S ? C ? 265 1 + ATOM 4465 N . ALA B 266 ? -10.05816 -23.55023 -14.64731 1.000 27.05161 N ? C ? 266 1 + ATOM 4466 CA . ALA B 266 ? -9.96742 -24.93633 -15.09089 1.000 31.41417 C ? C ? 266 1 + ATOM 4467 C . ALA B 266 ? -9.29168 -25.04373 -16.44971 1.000 34.82266 C ? C ? 266 1 + ATOM 4468 O . ALA B 266 ? -8.57742 -26.01822 -16.71015 1.000 30.49703 O ? C ? 266 1 + ATOM 4469 CB . ALA B 266 ? -11.36031 -25.56796 -15.14073 1.000 33.46762 C ? C ? 266 1 + ATOM 4470 N . SER B 267 ? -9.50656 -24.06138 -17.32939 1.000 29.62754 N ? C ? 267 1 + ATOM 4471 CA . SER B 267 ? -8.83496 -24.08299 -18.62292 1.000 29.35865 C ? C ? 267 1 + ATOM 4472 C . SER B 267 ? -7.35144 -23.78344 -18.46858 1.000 28.76344 C ? C ? 267 1 + ATOM 4473 O . SER B 267 ? -6.51736 -24.36991 -19.16890 1.000 32.71395 O ? C ? 267 1 + ATOM 4474 CB . SER B 267 ? -9.49839 -23.09057 -19.57740 1.000 34.70244 C ? C ? 267 1 + ATOM 4475 OG . SER B 267 ? -10.79267 -23.53704 -19.94588 1.000 32.78467 O ? C ? 267 1 + ATOM 4476 N . LEU B 268 ? -7.00423 -22.87934 -17.54897 1.000 31.20275 N ? C ? 268 1 + ATOM 4477 CA . LEU B 268 ? -5.59833 -22.60799 -17.27474 1.000 27.00935 C ? C ? 268 1 + ATOM 4478 C . LEU B 268 ? -4.91600 -23.82017 -16.65590 1.000 27.67997 C ? C ? 268 1 + ATOM 4479 O . LEU B 268 ? -3.75001 -24.10432 -16.95553 1.000 34.41791 O ? C ? 268 1 + ATOM 4480 CB . LEU B 268 ? -5.46345 -21.39044 -16.35799 1.000 30.80429 C ? C ? 268 1 + ATOM 4481 CG . LEU B 268 ? -4.03600 -21.04785 -15.92513 1.000 20.46494 C ? C ? 268 1 + ATOM 4482 CD1 . LEU B 268 ? -3.15989 -20.80401 -17.14190 1.000 27.19045 C ? C ? 268 1 + ATOM 4483 CD2 . LEU B 268 ? -4.02394 -19.83769 -15.01123 1.000 21.73285 C ? C ? 268 1 + ATOM 4484 N . LYS B 269 ? -5.62430 -24.54290 -15.78485 1.000 23.25793 N ? C ? 269 1 + ATOM 4485 CA . LYS B 269 ? -5.04433 -25.72983 -15.16324 1.000 32.00485 C ? C ? 269 1 + ATOM 4486 C . LYS B 269 ? -4.64437 -26.75828 -16.21473 1.000 35.61695 C ? C ? 269 1 + ATOM 4487 O . LYS B 269 ? -3.55017 -27.33257 -16.15417 1.000 41.00799 O ? C ? 269 1 + ATOM 4488 CB . LYS B 269 ? -6.03061 -26.33491 -14.16212 1.000 30.29222 C ? C ? 269 1 + ATOM 4489 CG . LYS B 269 ? -5.49907 -27.55121 -13.42315 1.000 35.97528 C ? C ? 269 1 + ATOM 4490 CD . LYS B 269 ? -6.52396 -28.09359 -12.43805 1.000 43.02169 C ? C ? 269 1 + ATOM 4491 CE . LYS B 269 ? -7.19242 -29.35126 -12.96573 1.000 50.40583 C ? C ? 269 1 + ATOM 4492 NZ . LYS B 269 ? -6.82606 -30.55330 -12.16407 1.000 50.13834 N ? C ? 269 1 + ATOM 4493 N . GLU B 270 ? -5.52058 -26.99568 -17.19539 1.000 30.53480 N ? C ? 270 1 + ATOM 4494 CA . GLU B 270 ? -5.22197 -27.96690 -18.24384 1.000 36.80231 C ? C ? 270 1 + ATOM 4495 C . GLU B 270 ? -4.05507 -27.51105 -19.11111 1.000 37.29877 C ? C ? 270 1 + ATOM 4496 O . GLU B 270 ? -3.24039 -28.33307 -19.54776 1.000 32.47632 O ? C ? 270 1 + ATOM 4497 CB . GLU B 270 ? -6.46388 -28.21149 -19.10019 1.000 31.48114 C ? C ? 270 1 + ATOM 4498 CG . GLU B 270 ? -7.55689 -28.97110 -18.37554 1.000 46.52518 C ? C ? 270 1 + ATOM 4499 CD . GLU B 270 ? -7.16619 -30.40509 -18.07236 1.000 56.43384 C ? C ? 270 1 + ATOM 4500 OE1 . GLU B 270 ? -6.98956 -31.18727 -19.03047 1.000 71.25905 O ? C ? 270 1 + ATOM 4501 OE2 . GLU B 270 ? -7.02667 -30.74813 -16.87895 1.000 52.88320 O ? C ? 270 1 + ATOM 4502 N . LEU B 271 ? -3.95827 -26.20520 -19.37587 1.000 32.84718 N ? C ? 271 1 + ATOM 4503 CA . LEU B 271 ? -2.83376 -25.69509 -20.15599 1.000 42.27418 C ? C ? 271 1 + ATOM 4504 C . LEU B 271 ? -1.51151 -25.90371 -19.42199 1.000 39.43992 C ? C ? 271 1 + ATOM 4505 O . LEU B 271 ? -0.49442 -26.23691 -20.04261 1.000 32.55958 O ? C ? 271 1 + ATOM 4506 CB . LEU B 271 ? -3.04630 -24.21461 -20.48133 1.000 32.82151 C ? C ? 271 1 + ATOM 4507 CG . LEU B 271 ? -4.07845 -23.88309 -21.56484 1.000 29.63610 C ? C ? 271 1 + ATOM 4508 CD1 . LEU B 271 ? -4.36440 -22.38690 -21.59829 1.000 24.38832 C ? C ? 271 1 + ATOM 4509 CD2 . LEU B 271 ? -3.60380 -24.36647 -22.92723 1.000 29.83350 C ? C ? 271 1 + ATOM 4510 N . LEU B 272 ? -1.50692 -25.72058 -18.09768 1.000 28.51861 N ? C ? 272 1 + ATOM 4511 CA . LEU B 272 ? -0.28354 -25.92900 -17.32809 1.000 32.54214 C ? C ? 272 1 + ATOM 4512 C . LEU B 272 ? 0.10302 -27.40184 -17.29018 1.000 31.87257 C ? C ? 272 1 + ATOM 4513 O . LEU B 272 ? 1.28736 -27.74147 -17.39638 1.000 36.01492 O ? C ? 272 1 + ATOM 4514 CB . LEU B 272 ? -0.45401 -25.38924 -15.90845 1.000 28.39421 C ? C ? 272 1 + ATOM 4515 CG . LEU B 272 ? -0.66616 -23.88534 -15.75380 1.000 27.83870 C ? C ? 272 1 + ATOM 4516 CD1 . LEU B 272 ? -0.83059 -23.52805 -14.28952 1.000 36.49406 C ? C ? 272 1 + ATOM 4517 CD2 . LEU B 272 ? 0.48974 -23.12069 -16.35960 1.000 29.57883 C ? C ? 272 1 + ATOM 4518 N . GLN B 273 ? -0.88367 -28.29044 -17.14880 1.000 36.36816 N ? C ? 273 1 + ATOM 4519 CA . GLN B 273 ? -0.60669 -29.71676 -17.00985 1.000 33.57584 C ? C ? 273 1 + ATOM 4520 C . GLN B 273 ? -0.34789 -30.40749 -18.34446 1.000 41.00149 C ? C ? 273 1 + ATOM 4521 O . GLN B 273 ? 0.36884 -31.41503 -18.38195 1.000 46.19480 O ? C ? 273 1 + ATOM 4522 CB . GLN B 273 ? -1.76902 -30.40643 -16.29728 1.000 39.01014 C ? C ? 273 1 + ATOM 4523 CG . GLN B 273 ? -1.96887 -29.95112 -14.86783 1.000 40.23979 C ? C ? 273 1 + ATOM 4524 CD . GLN B 273 ? -3.17521 -30.59402 -14.22316 1.000 45.54498 C ? C ? 273 1 + ATOM 4525 OE1 . GLN B 273 ? -4.12992 -30.97686 -14.90261 1.000 41.54771 O ? C ? 273 1 + ATOM 4526 NE2 . GLN B 273 ? -3.13888 -30.72087 -12.90319 1.000 51.24800 N ? C ? 273 1 + ATOM 4527 N . ASN B 274 ? -0.91545 -29.90519 -19.44008 1.000 33.01620 N ? C ? 274 1 + ATOM 4528 CA . ASN B 274 ? -0.78051 -30.56230 -20.73311 1.000 39.71160 C ? C ? 274 1 + ATOM 4529 C . ASN B 274 ? -0.01973 -29.73984 -21.76149 1.000 34.57087 C ? C ? 274 1 + ATOM 4530 O . ASN B 274 ? 0.14780 -30.20051 -22.89367 1.000 44.26264 O ? C ? 274 1 + ATOM 4531 CB . ASN B 274 ? -2.16022 -30.91694 -21.29907 1.000 35.70125 C ? C ? 274 1 + ATOM 4532 CG . ASN B 274 ? -3.00002 -31.72339 -20.33108 1.000 40.66232 C ? C ? 274 1 + ATOM 4533 OD1 . ASN B 274 ? -4.20104 -31.49034 -20.19214 1.000 49.95675 O ? C ? 274 1 + ATOM 4534 ND2 . ASN B 274 ? -2.37217 -32.67453 -19.65168 1.000 48.95154 N ? C ? 274 1 + ATOM 4535 N . GLY B 275 ? 0.44650 -28.55117 -21.41058 1.000 31.78815 N ? C ? 275 1 + ATOM 4536 CA . GLY B 275 ? 1.06996 -27.70360 -22.40254 1.000 35.98441 C ? C ? 275 1 + ATOM 4537 C . GLY B 275 ? 0.04551 -27.19285 -23.40458 1.000 38.51576 C ? C ? 275 1 + ATOM 4538 O . GLY B 275 ? -1.16160 -27.38109 -23.26410 1.000 40.87045 O ? C ? 275 1 + ATOM 4539 N . MET B 276 ? 0.55971 -26.53520 -24.44085 1.000 31.83193 N ? C ? 276 1 + ATOM 4540 CA . MET B 276 ? -0.27553 -25.95961 -25.48397 1.000 38.89707 C ? C ? 276 1 + ATOM 4541 C . MET B 276 ? -0.26325 -26.77174 -26.77580 1.000 38.95022 C ? C ? 276 1 + ATOM 4542 O . MET B 276 ? -0.76796 -26.29171 -27.79516 1.000 44.26090 O ? C ? 276 1 + ATOM 4543 CB . MET B 276 ? 0.15349 -24.51725 -25.76116 1.000 36.55496 C ? C ? 276 1 + ATOM 4544 CG . MET B 276 ? -0.49227 -23.48912 -24.84159 1.000 40.01492 C ? C ? 276 1 + ATOM 4545 SD . MET B 276 ? 0.24278 -21.84510 -24.99112 1.000 40.86527 S ? C ? 276 1 + ATOM 4546 CE . MET B 276 ? 1.50074 -21.95688 -23.72868 1.000 38.40840 C ? C ? 276 1 + ATOM 4547 N . ASN B 277 ? 0.29769 -27.98469 -26.75814 1.000 42.59079 N ? C ? 277 1 + ATOM 4548 CA . ASN B 277 ? 0.25569 -28.90410 -27.90130 1.000 44.52160 C ? C ? 277 1 + ATOM 4549 C . ASN B 277 ? 0.84102 -28.28288 -29.16725 1.000 44.61757 C ? C ? 277 1 + ATOM 4550 O . ASN B 277 ? 0.48995 -28.68287 -30.28366 1.000 44.13688 O ? C ? 277 1 + ATOM 4551 CB . ASN B 277 ? -1.17539 -29.39049 -28.16803 1.000 56.89329 C ? C ? 277 1 + ATOM 4552 CG . ASN B 277 ? -1.54431 -30.61704 -27.34962 1.000 56.42510 C ? C ? 277 1 + ATOM 4553 OD1 . ASN B 277 ? -1.59783 -30.56976 -26.11961 1.000 53.29638 O ? C ? 277 1 + ATOM 4554 ND2 . ASN B 277 ? -1.81919 -31.72120 -28.03608 1.000 56.25056 N ? C ? 277 1 + ATOM 4555 N . GLY B 278 ? 1.73228 -27.30572 -29.01712 1.000 39.75184 N ? C ? 278 1 + ATOM 4556 CA . GLY B 278 ? 2.25063 -26.58249 -30.15580 1.000 47.04086 C ? C ? 278 1 + ATOM 4557 C . GLY B 278 ? 1.31948 -25.53769 -30.73093 1.000 41.47308 C ? C ? 278 1 + ATOM 4558 O . GLY B 278 ? 1.66860 -24.90858 -31.73871 1.000 40.64301 O ? C ? 278 1 + ATOM 4559 N . ARG B 279 ? 0.14685 -25.33684 -30.13757 1.000 39.07735 N ? C ? 279 1 + ATOM 4560 CA . ARG B 279 ? -0.75888 -24.30569 -30.60902 1.000 33.42953 C ? C ? 279 1 + ATOM 4561 C . ARG B 279 ? -0.38437 -22.95913 -29.99743 1.000 35.88210 C ? C ? 279 1 + ATOM 4562 O . ARG B 279 ? 0.39476 -22.86988 -29.04645 1.000 35.07299 O ? C ? 279 1 + ATOM 4563 CB . ARG B 279 ? -2.20784 -24.66085 -30.27360 1.000 35.49244 C ? C ? 279 1 + ATOM 4564 CG . ARG B 279 ? -2.59808 -26.09225 -30.59492 1.000 37.17133 C ? C ? 279 1 + ATOM 4565 CD . ARG B 279 ? -4.07584 -26.34596 -30.32662 1.000 48.72545 C ? C ? 279 1 + ATOM 4566 NE . ARG B 279 ? -4.86940 -26.29212 -31.54940 1.000 57.95847 N ? C ? 279 1 + ATOM 4567 CZ . ARG B 279 ? -5.15596 -27.34549 -32.30312 1.000 59.55255 C ? C ? 279 1 + ATOM 4568 NH1 . ARG B 279 ? -4.74901 -28.56172 -31.97467 1.000 65.10522 N ? C ? 279 1 + ATOM 4569 NH2 . ARG B 279 ? -5.86683 -27.17422 -33.41519 1.000 53.98061 N ? C ? 279 1 + ATOM 4570 N . THR B 280 ? -0.94815 -21.89774 -30.56050 1.000 37.08800 N ? C ? 280 1 + ATOM 4571 CA . THR B 280 ? -0.69293 -20.54975 -30.08593 1.000 32.77426 C ? C ? 280 1 + ATOM 4572 C . THR B 280 ? -1.97121 -19.94550 -29.52373 1.000 30.92738 C ? C ? 280 1 + ATOM 4573 O . THR B 280 ? -3.08376 -20.37975 -29.83430 1.000 28.21145 O ? C ? 280 1 + ATOM 4574 CB . THR B 280 ? -0.14597 -19.65043 -31.20284 1.000 34.28854 C ? C ? 280 1 + ATOM 4575 OG1 . THR B 280 ? -1.14749 -19.47464 -32.21419 1.000 33.82763 O ? C ? 280 1 + ATOM 4576 CG2 . THR B 280 ? 1.10291 -20.26437 -31.82048 1.000 30.79966 C ? C ? 280 1 + ATOM 4577 N . ILE B 281 ? -1.79241 -18.93640 -28.67788 1.000 31.64019 N ? C ? 281 1 + ATOM 4578 CA . ILE B 281 ? -2.88938 -18.14468 -28.13735 1.000 32.48432 C ? C ? 281 1 + ATOM 4579 C . ILE B 281 ? -2.52074 -16.68239 -28.33563 1.000 35.42031 C ? C ? 281 1 + ATOM 4580 O . ILE B 281 ? -1.52003 -16.21502 -27.77892 1.000 31.73434 O ? C ? 281 1 + ATOM 4581 CB . ILE B 281 ? -3.15130 -18.45258 -26.65314 1.000 31.00769 C ? C ? 281 1 + ATOM 4582 CG1 . ILE B 281 ? -3.55811 -19.91766 -26.47468 1.000 26.93268 C ? C ? 281 1 + ATOM 4583 CG2 . ILE B 281 ? -4.22435 -17.53507 -26.09983 1.000 25.62152 C ? C ? 281 1 + ATOM 4584 CD1 . ILE B 281 ? -3.71787 -20.34006 -25.03071 1.000 31.39917 C ? C ? 281 1 + ATOM 4585 N . LEU B 282 ? -3.30943 -15.97086 -29.14657 1.000 30.06333 N ? C ? 282 1 + ATOM 4586 CA . LEU B 282 ? -3.01222 -14.58520 -29.51984 1.000 28.32724 C ? C ? 282 1 + ATOM 4587 C . LEU B 282 ? -1.61120 -14.45690 -30.11467 1.000 27.52257 C ? C ? 282 1 + ATOM 4588 O . LEU B 282 ? -0.86340 -13.52995 -29.79874 1.000 26.94399 O ? C ? 282 1 + ATOM 4589 CB . LEU B 282 ? -3.18453 -13.63811 -28.32993 1.000 27.90662 C ? C ? 282 1 + ATOM 4590 CG . LEU B 282 ? -4.62000 -13.40099 -27.85859 1.000 31.05709 C ? C ? 282 1 + ATOM 4591 CD1 . LEU B 282 ? -4.65316 -12.45961 -26.66495 1.000 26.97473 C ? C ? 282 1 + ATOM 4592 CD2 . LEU B 282 ? -5.47273 -12.85834 -28.99532 1.000 36.24632 C ? C ? 282 1 + ATOM 4593 N . GLY B 283 ? -1.24801 -15.40103 -30.97989 1.000 28.33211 N ? C ? 283 1 + ATOM 4594 CA . GLY B 283 ? 0.05074 -15.35937 -31.62388 1.000 27.71226 C ? C ? 283 1 + ATOM 4595 C . GLY B 283 ? 1.22690 -15.72835 -30.74818 1.000 33.22519 C ? C ? 283 1 + ATOM 4596 O . GLY B 283 ? 2.37518 -15.55761 -31.16998 1.000 35.86889 O ? C ? 283 1 + ATOM 4597 N . SER B 284 ? 0.98386 -16.23073 -29.54283 1.000 33.64765 N ? C ? 284 1 + ATOM 4598 CA . SER B 284 ? 2.04091 -16.59395 -28.61041 1.000 28.56549 C ? C ? 284 1 + ATOM 4599 C . SER B 284 ? 1.98102 -18.08738 -28.32153 1.000 32.01587 C ? C ? 284 1 + ATOM 4600 O . SER B 284 ? 0.89989 -18.63780 -28.08565 1.000 28.79598 O ? C ? 284 1 + ATOM 4601 CB . SER B 284 ? 1.91841 -15.79894 -27.30864 1.000 30.38609 C ? C ? 284 1 + ATOM 4602 OG . SER B 284 ? 2.79158 -16.30817 -26.31239 1.000 40.27897 O ? C ? 284 1 + ATOM 4603 N . ALA B 285 ? 3.14135 -18.73860 -28.34550 1.000 34.93904 N ? C ? 285 1 + ATOM 4604 CA . ALA B 285 ? 3.25433 -20.13612 -27.95169 1.000 37.52450 C ? C ? 285 1 + ATOM 4605 C . ALA B 285 ? 3.51882 -20.30277 -26.46284 1.000 34.61920 C ? C ? 285 1 + ATOM 4606 O . ALA B 285 ? 3.69564 -21.43377 -25.99861 1.000 41.31001 O ? C ? 285 1 + ATOM 4607 CB . ALA B 285 ? 4.36149 -20.82661 -28.75059 1.000 30.01878 C ? C ? 285 1 + ATOM 4608 N . LEU B 286 ? 3.56194 -19.20773 -25.71344 1.000 32.83548 N ? C ? 286 1 + ATOM 4609 CA . LEU B 286 ? 3.74348 -19.23541 -24.27387 1.000 30.14163 C ? C ? 286 1 + ATOM 4610 C . LEU B 286 ? 2.59372 -18.48806 -23.61487 1.000 31.89356 C ? C ? 286 1 + ATOM 4611 O . LEU B 286 ? 1.90706 -17.68131 -24.24796 1.000 31.71668 O ? C ? 286 1 + ATOM 4612 CB . LEU B 286 ? 5.08342 -18.61031 -23.86644 1.000 33.66318 C ? C ? 286 1 + ATOM 4613 CG . LEU B 286 ? 6.34509 -19.28107 -24.41213 1.000 43.04985 C ? C ? 286 1 + ATOM 4614 CD1 . LEU B 286 ? 7.55250 -18.37571 -24.23702 1.000 43.74148 C ? C ? 286 1 + ATOM 4615 CD2 . LEU B 286 ? 6.58218 -20.62312 -23.73530 1.000 32.45942 C ? C ? 286 1 + ATOM 4616 N . LEU B 287 ? 2.38272 -18.77310 -22.33330 1.000 27.33887 N ? C ? 287 1 + ATOM 4617 CA . LEU B 287 ? 1.38637 -18.05478 -21.54854 1.000 24.78473 C ? C ? 287 1 + ATOM 4618 C . LEU B 287 ? 1.93415 -16.68324 -21.17269 1.000 25.28228 C ? C ? 287 1 + ATOM 4619 O . LEU B 287 ? 3.01247 -16.58119 -20.57942 1.000 29.58711 O ? C ? 287 1 + ATOM 4620 CB . LEU B 287 ? 1.01086 -18.85502 -20.30538 1.000 20.08697 C ? C ? 287 1 + ATOM 4621 CG . LEU B 287 ? 0.33400 -20.19278 -20.60659 1.000 27.64697 C ? C ? 287 1 + ATOM 4622 CD1 . LEU B 287 ? 0.10544 -20.97613 -19.33313 1.000 24.26978 C ? C ? 287 1 + ATOM 4623 CD2 . LEU B 287 ? -0.97874 -19.96598 -21.33908 1.000 27.54828 C ? C ? 287 1 + ATOM 4624 N . GLU B 288 ? 1.19506 -15.63359 -21.52200 1.000 24.44080 N ? C ? 288 1 + ATOM 4625 CA . GLU B 288 ? 1.65568 -14.26319 -21.34813 1.000 24.53243 C ? C ? 288 1 + ATOM 4626 C . GLU B 288 ? 1.14694 -13.69736 -20.02801 1.000 25.77064 C ? C ? 288 1 + ATOM 4627 O . GLU B 288 ? -0.04121 -13.81617 -19.71210 1.000 24.22951 O ? C ? 288 1 + ATOM 4628 CB . GLU B 288 ? 1.18574 -13.39379 -22.51340 1.000 26.19417 C ? C ? 288 1 + ATOM 4629 CG . GLU B 288 ? 1.63353 -11.95443 -22.40292 1.000 36.64607 C ? C ? 288 1 + ATOM 4630 CD . GLU B 288 ? 3.13361 -11.82019 -22.51448 1.000 34.65452 C ? C ? 288 1 + ATOM 4631 OE1 . GLU B 288 ? 3.71014 -12.43386 -23.43749 1.000 44.96091 O ? C ? 288 1 + ATOM 4632 OE2 . GLU B 288 ? 3.73694 -11.11930 -21.67529 1.000 38.36548 O ? C ? 288 1 + ATOM 4633 N . ASP B 289 ? 2.04514 -13.06450 -19.26715 1.000 24.53460 N ? C ? 289 1 + ATOM 4634 CA . ASP B 289 ? 1.72250 -12.59528 -17.92328 1.000 30.01268 C ? C ? 289 1 + ATOM 4635 C . ASP B 289 ? 1.99025 -11.10398 -17.73275 1.000 26.31529 C ? C ? 289 1 + ATOM 4636 O . ASP B 289 ? 2.04517 -10.63228 -16.59178 1.000 26.53700 O ? C ? 289 1 + ATOM 4637 CB . ASP B 289 ? 2.49006 -13.40640 -16.87470 1.000 29.43077 C ? C ? 289 1 + ATOM 4638 CG . ASP B 289 ? 3.97648 -13.08694 -16.84750 1.000 33.61920 C ? C ? 289 1 + ATOM 4639 OD1 . ASP B 289 ? 4.59678 -12.96648 -17.92867 1.000 33.94118 O ? C ? 289 1 + ATOM 4640 OD2 . ASP B 289 ? 4.52385 -12.95806 -15.73021 1.000 44.85854 O ? C ? 289 1 + ATOM 4641 N . GLU B 290 ? 2.14796 -10.34635 -18.82025 1.000 22.27159 N ? C ? 290 1 + ATOM 4642 CA . GLU B 290 ? 2.45713 -8.92306 -18.73967 1.000 25.99866 C ? C ? 290 1 + ATOM 4643 C . GLU B 290 ? 1.26228 -8.04044 -19.08562 1.000 29.93590 C ? C ? 290 1 + ATOM 4644 O . GLU B 290 ? 1.44630 -6.87712 -19.46059 1.000 25.02568 O ? C ? 290 1 + ATOM 4645 CB . GLU B 290 ? 3.64038 -8.57759 -19.64364 1.000 25.68293 C ? C ? 290 1 + ATOM 4646 CG . GLU B 290 ? 4.96908 -9.10673 -19.15056 1.000 29.60869 C ? C ? 290 1 + ATOM 4647 CD . GLU B 290 ? 6.13603 -8.29671 -19.67184 1.000 47.41697 C ? C ? 290 1 + ATOM 4648 OE1 . GLU B 290 ? 6.14080 -7.95709 -20.87544 1.000 54.65806 O ? C ? 290 1 + ATOM 4649 OE2 . GLU B 290 ? 7.04071 -7.98385 -18.87102 1.000 43.30513 O ? C ? 290 1 + ATOM 4650 N . PHE B 291 ? 0.04483 -8.56834 -18.96590 1.000 22.28600 N ? C ? 291 1 + ATOM 4651 CA . PHE B 291 ? -1.18040 -7.79809 -19.14113 1.000 19.82736 C ? C ? 291 1 + ATOM 4652 C . PHE B 291 ? -2.01902 -7.91608 -17.87814 1.000 22.96099 C ? C ? 291 1 + ATOM 4653 O . PHE B 291 ? -2.43502 -9.02069 -17.51072 1.000 19.85745 O ? C ? 291 1 + ATOM 4654 CB . PHE B 291 ? -1.97912 -8.28709 -20.34885 1.000 22.40761 C ? C ? 291 1 + ATOM 4655 CG . PHE B 291 ? -1.32165 -8.00757 -21.66325 1.000 22.36525 C ? C ? 291 1 + ATOM 4656 CD1 . PHE B 291 ? -1.43503 -6.76147 -22.25475 1.000 23.60233 C ? C ? 291 1 + ATOM 4657 CD2 . PHE B 291 ? -0.60187 -8.99432 -22.31436 1.000 25.07175 C ? C ? 291 1 + ATOM 4658 CE1 . PHE B 291 ? -0.83321 -6.49992 -23.46768 1.000 27.74568 C ? C ? 291 1 + ATOM 4659 CE2 . PHE B 291 ? 0.00005 -8.74248 -23.52725 1.000 30.34666 C ? C ? 291 1 + ATOM 4660 CZ . PHE B 291 ? -0.11625 -7.49407 -24.10660 1.000 32.30482 C ? C ? 291 1 + ATOM 4661 N . THR B 292 ? -2.26029 -6.78503 -17.21870 1.000 21.63577 N ? C ? 292 1 + ATOM 4662 CA . THR B 292 ? -3.17641 -6.72391 -16.08902 1.000 24.93721 C ? C ? 292 1 + ATOM 4663 C . THR B 292 ? -4.61300 -6.82481 -16.58361 1.000 23.47050 C ? C ? 292 1 + ATOM 4664 O . THR B 292 ? -4.88989 -6.64089 -17.77152 1.000 28.67900 O ? C ? 292 1 + ATOM 4665 CB . THR B 292 ? -2.97849 -5.41799 -15.32594 1.000 28.38072 C ? C ? 292 1 + ATOM 4666 OG1 . THR B 292 ? -3.56344 -4.34554 -16.07266 1.000 33.56475 O ? C ? 292 1 + ATOM 4667 CG2 . THR B 292 ? -1.50590 -5.12975 -15.13359 1.000 29.21717 C ? C ? 292 1 + ATOM 4668 N . PRO B 293 ? -5.56189 -7.12935 -15.69375 1.000 21.46389 N ? C ? 293 1 + ATOM 4669 CA . PRO B 293 ? -6.97245 -7.04945 -16.10288 1.000 24.01591 C ? C ? 293 1 + ATOM 4670 C . PRO B 293 ? -7.36696 -5.67175 -16.60325 1.000 26.44596 C ? C ? 293 1 + ATOM 4671 O . PRO B 293 ? -8.18982 -5.57070 -17.52047 1.000 24.31986 O ? C ? 293 1 + ATOM 4672 CB . PRO B 293 ? -7.72802 -7.43378 -14.82469 1.000 21.72697 C ? C ? 293 1 + ATOM 4673 CG . PRO B 293 ? -6.77149 -8.29483 -14.08123 1.000 24.98559 C ? C ? 293 1 + ATOM 4674 CD . PRO B 293 ? -5.41319 -7.71149 -14.34668 1.000 23.39271 C ? C ? 293 1 + ATOM 4675 N . PHE B 294 ? -6.79639 -4.60510 -16.03671 1.000 29.63906 N ? C ? 294 1 + ATOM 4676 C . PHE B 294 ? -6.54883 -3.03101 -17.91298 1.000 28.07229 C ? C ? 294 1 + ATOM 4677 O . PHE B 294 ? -7.19307 -2.37830 -18.74290 1.000 30.83013 O ? C ? 294 1 + ATOM 4678 CA A PHE B 294 ? -7.10636 -3.26077 -16.51538 0.539 28.36415 C ? C ? 294 1 + ATOM 4679 CB A PHE B 294 ? -6.56271 -2.20951 -15.54711 0.539 30.68937 C ? C ? 294 1 + ATOM 4680 CG A PHE B 294 ? -6.30843 -0.86714 -16.18706 0.539 34.04582 C ? C ? 294 1 + ATOM 4681 CD1 A PHE B 294 ? -7.35606 0.00035 -16.46071 0.539 37.96345 C ? C ? 294 1 + ATOM 4682 CD2 A PHE B 294 ? -5.01877 -0.47236 -16.51230 0.539 36.94724 C ? C ? 294 1 + ATOM 4683 CE1 A PHE B 294 ? -7.12232 1.23466 -17.04944 0.539 34.60996 C ? C ? 294 1 + ATOM 4684 CE2 A PHE B 294 ? -4.77897 0.75932 -17.10132 0.539 42.34347 C ? C ? 294 1 + ATOM 4685 CZ A PHE B 294 ? -5.83279 1.61366 -17.36902 0.539 34.75200 C ? C ? 294 1 + ATOM 4686 CA B PHE B 294 ? -7.11026 -3.26403 -16.51523 0.461 28.38326 C ? C ? 294 1 + ATOM 4687 CB B PHE B 294 ? -6.57174 -2.22919 -15.53173 0.461 30.72588 C ? C ? 294 1 + ATOM 4688 CG B PHE B 294 ? -6.57980 -2.69940 -14.10839 0.461 33.50168 C ? C ? 294 1 + ATOM 4689 CD1 B PHE B 294 ? -7.73662 -2.63736 -13.35031 0.461 34.68904 C ? C ? 294 1 + ATOM 4690 CD2 B PHE B 294 ? -5.43284 -3.22002 -13.53329 0.461 34.80963 C ? C ? 294 1 + ATOM 4691 CE1 B PHE B 294 ? -7.74611 -3.07760 -12.04185 0.461 38.37380 C ? C ? 294 1 + ATOM 4692 CE2 B PHE B 294 ? -5.43583 -3.66135 -12.22812 0.461 36.81039 C ? C ? 294 1 + ATOM 4693 CZ B PHE B 294 ? -6.59345 -3.58979 -11.48009 0.461 43.81135 C ? C ? 294 1 + ATOM 4694 N . ASP B 295 ? -5.34944 -3.55510 -18.19027 1.000 30.08437 N ? C ? 295 1 + ATOM 4695 CA . ASP B 295 ? -4.75599 -3.39672 -19.51602 1.000 30.03329 C ? C ? 295 1 + ATOM 4696 C . ASP B 295 ? -5.64704 -4.00475 -20.58495 1.000 27.20263 C ? C ? 295 1 + ATOM 4697 O . ASP B 295 ? -5.82986 -3.42535 -21.66129 1.000 27.55946 O ? C ? 295 1 + ATOM 4698 CB . ASP B 295 ? -3.37262 -4.04367 -19.57063 1.000 28.95708 C ? C ? 295 1 + ATOM 4699 CG . ASP B 295 ? -2.37133 -3.36038 -18.67459 1.000 32.44327 C ? C ? 295 1 + ATOM 4700 OD1 . ASP B 295 ? -2.56350 -2.16612 -18.35956 1.000 34.63771 O ? C ? 295 1 + ATOM 4701 OD2 . ASP B 295 ? -1.38782 -4.02464 -18.28628 1.000 29.71233 O ? C ? 295 1 + ATOM 4702 N . VAL B 296 ? -6.20215 -5.18443 -20.30465 1.000 27.85132 N ? C ? 296 1 + ATOM 4703 CA . VAL B 296 ? -7.04737 -5.86260 -21.28090 1.000 26.46754 C ? C ? 296 1 + ATOM 4704 C . VAL B 296 ? -8.28372 -5.02466 -21.57762 1.000 28.62436 C ? C ? 296 1 + ATOM 4705 O . VAL B 296 ? -8.61127 -4.75335 -22.73881 1.000 29.68921 O ? C ? 296 1 + ATOM 4706 CB . VAL B 296 ? -7.41566 -7.26798 -20.77552 1.000 21.85846 C ? C ? 296 1 + ATOM 4707 CG1 . VAL B 296 ? -8.42708 -7.91872 -21.70218 1.000 21.82166 C ? C ? 296 1 + ATOM 4708 CG2 . VAL B 296 ? -6.16410 -8.11711 -20.65831 1.000 19.77583 C ? C ? 296 1 + ATOM 4709 N . VAL B 297 ? -8.97664 -4.58689 -20.52576 1.000 29.61349 N ? C ? 297 1 + ATOM 4710 CA . VAL B 297 ? -10.15926 -3.74814 -20.69641 1.000 30.89794 C ? C ? 297 1 + ATOM 4711 C . VAL B 297 ? -9.80649 -2.46900 -21.45012 1.000 37.46879 C ? C ? 297 1 + ATOM 4712 O . VAL B 297 ? -10.54987 -2.02691 -22.33433 1.000 34.37564 O ? C ? 297 1 + ATOM 4713 CB . VAL B 297 ? -10.79384 -3.45458 -19.32235 1.000 28.02567 C ? C ? 297 1 + ATOM 4714 CG1 . VAL B 297 ? -11.85080 -2.37149 -19.43299 1.000 36.33605 C ? C ? 297 1 + ATOM 4715 CG2 . VAL B 297 ? -11.39329 -4.72340 -18.73700 1.000 25.78842 C ? C ? 297 1 + ATOM 4716 N . ARG B 298 ? -8.65515 -1.87141 -21.13253 1.000 33.42084 N ? C ? 298 1 + ATOM 4717 CA . ARG B 298 ? -8.26670 -0.61261 -21.76262 1.000 38.15324 C ? C ? 298 1 + ATOM 4718 C . ARG B 298 ? -8.06041 -0.78062 -23.26519 1.000 42.92139 C ? C ? 298 1 + ATOM 4719 O . ARG B 298 ? -8.48693 0.06788 -24.05807 1.000 45.17012 O ? C ? 298 1 + ATOM 4720 CB . ARG B 298 ? -6.99356 -0.07989 -21.10489 1.000 42.78876 C ? C ? 298 1 + ATOM 4721 CG . ARG B 298 ? -6.83897 1.43084 -21.13303 1.000 48.27700 C ? C ? 298 1 + ATOM 4722 CD . ARG B 298 ? -5.37927 1.81351 -21.29570 1.000 52.20642 C ? C ? 298 1 + ATOM 4723 NE . ARG B 298 ? -4.50018 0.95026 -20.51460 1.000 49.92592 N ? C ? 298 1 + ATOM 4724 CZ . ARG B 298 ? -3.21170 0.76648 -20.77121 1.000 53.99427 C ? C ? 298 1 + ATOM 4725 NH1 . ARG B 298 ? -2.61862 1.36398 -21.79370 1.000 51.22104 N ? C ? 298 1 + ATOM 4726 NH2 . ARG B 298 ? -2.50122 -0.03975 -19.98526 1.000 41.27001 N ? C ? 298 1 + ATOM 4727 N . GLN B 299 ? -7.40578 -1.86982 -23.67634 1.000 31.60281 N ? C ? 299 1 + ATOM 4728 CA . GLN B 299 ? -7.13836 -2.08003 -25.09509 1.000 36.07797 C ? C ? 299 1 + ATOM 4729 C . GLN B 299 ? -8.39000 -2.51240 -25.84590 1.000 41.16863 C ? C ? 299 1 + ATOM 4730 O . GLN B 299 ? -8.51190 -2.25092 -27.04838 1.000 45.63878 O ? C ? 299 1 + ATOM 4731 CB . GLN B 299 ? -6.02537 -3.11481 -25.26926 1.000 35.05423 C ? C ? 299 1 + ATOM 4732 CG . GLN B 299 ? -5.58465 -3.33715 -26.70535 1.000 36.28648 C ? C ? 299 1 + ATOM 4733 CD . GLN B 299 ? -4.28262 -4.11189 -26.80489 1.000 38.83583 C ? C ? 299 1 + ATOM 4734 OE1 . GLN B 299 ? -3.97927 -4.69821 -27.84183 1.000 33.48770 O ? C ? 299 1 + ATOM 4735 NE2 . GLN B 299 ? -3.50146 -4.10924 -25.72693 1.000 35.28220 N ? C ? 299 1 + ATOM 4736 N . CYS B 300 ? -9.33006 -3.15790 -25.16161 1.000 42.40171 N ? C ? 300 1 + ATOM 4737 CA . CYS B 300 ? -10.54333 -3.65193 -25.79326 1.000 36.35968 C ? C ? 300 1 + ATOM 4738 C . CYS B 300 ? -11.70411 -2.66646 -25.71190 1.000 42.74747 C ? C ? 300 1 + ATOM 4739 O . CYS B 300 ? -12.75896 -2.92481 -26.29802 1.000 45.41336 O ? C ? 300 1 + ATOM 4740 CB . CYS B 300 ? -10.93500 -4.99497 -25.17306 1.000 41.79758 C ? C ? 300 1 + ATOM 4741 SG . CYS B 300 ? -9.65168 -6.27404 -25.35950 1.000 45.79133 S ? C ? 300 1 + ATOM 4742 N . SER B 301 ? -11.53219 -1.53870 -25.01580 1.000 43.98545 N ? C ? 301 1 + ATOM 4743 CA . SER B 301 ? -12.54221 -0.48976 -24.96558 1.000 45.84961 C ? C ? 301 1 + ATOM 4744 C . SER B 301 ? -12.12236 0.79712 -25.66292 1.000 45.98308 C ? C ? 301 1 + ATOM 4745 O . SER B 301 ? -12.99003 1.61837 -25.97440 1.000 59.68857 O ? C ? 301 1 + ATOM 4746 CB . SER B 301 ? -12.90797 -0.15808 -23.50909 1.000 54.08144 C ? C ? 301 1 + ATOM 4747 OG . SER B 301 ? -11.86639 0.56488 -22.86951 1.000 51.82224 O ? C ? 301 1 + ATOM 4748 N . GLY B 302 ? -10.82730 0.99998 -25.90180 1.000 48.32719 N ? C ? 302 1 + ATOM 4749 CA . GLY B 302 ? -10.36133 2.18475 -26.59526 1.000 51.02394 C ? C ? 302 1 + ATOM 4750 C . GLY B 302 ? -10.17209 3.41330 -25.73701 1.000 49.61369 C ? C ? 302 1 + ATOM 4751 O . GLY B 302 ? -10.41016 4.52966 -26.21302 1.000 42.20527 O ? C ? 302 1 + ATOM 4752 N . VAL B 303 ? -9.74712 3.24550 -24.48431 1.000 45.52434 N ? C ? 303 1 + ATOM 4753 CA . VAL B 303 ? -9.54099 4.38109 -23.59138 1.000 59.64688 C ? C ? 303 1 + ATOM 4754 C . VAL B 303 ? -8.33993 5.18835 -24.06409 1.000 58.20327 C ? C ? 303 1 + ATOM 4755 O . VAL B 303 ? -7.25600 4.63852 -24.30160 1.000 54.89871 O ? C ? 303 1 + ATOM 4756 CB . VAL B 303 ? -9.35575 3.90135 -22.14324 1.000 53.74409 C ? C ? 303 1 + ATOM 4757 CG1 . VAL B 303 ? -8.77403 5.01670 -21.27520 1.000 52.91526 C ? C ? 303 1 + ATOM 4758 CG2 . VAL B 303 ? -10.67650 3.41372 -21.57458 1.000 51.49950 C ? C ? 303 1 + ATOM 4759 N . THR B 304 ? -8.52815 6.49935 -24.20170 1.000 52.82753 N ? C ? 304 1 + ATOM 4760 CA . THR B 304 ? -7.50665 7.41505 -24.69191 1.000 54.79717 C ? C ? 304 1 + ATOM 4761 C . THR B 304 ? -7.05529 8.35527 -23.57335 1.000 60.45562 C ? C ? 304 1 + ATOM 4762 O . THR B 304 ? -7.57105 8.32264 -22.45121 1.000 63.57109 O ? C ? 304 1 + ATOM 4763 CB . THR B 304 ? -8.03238 8.19682 -25.89739 1.000 51.54397 C ? C ? 304 1 + ATOM 4764 OG1 . THR B 304 ? -9.18134 8.96006 -25.51062 1.000 56.24067 O ? C ? 304 1 + ATOM 4765 CG2 . THR B 304 ? -8.42740 7.23765 -27.00778 1.000 47.63934 C ? C ? 304 1 + ATOM 4766 N . PHE B 305 ? -6.07470 9.20060 -23.89125 1.000 56.95063 N ? C ? 305 1 + ATOM 4767 CA . PHE B 305 ? -5.49913 10.11957 -22.90904 1.000 61.92298 C ? C ? 305 1 + ATOM 4768 C . PHE B 305 ? -5.27453 11.50588 -23.50511 1.000 65.27898 C ? C ? 305 1 + ATOM 4769 O . PHE B 305 ? -4.73800 11.63892 -24.60623 1.000 65.75224 O ? C ? 305 1 + ATOM 4770 CB . PHE B 305 ? -4.17879 9.56594 -22.36556 1.000 49.18446 C ? C ? 305 1 + ATOM 4771 CG . PHE B 305 ? -4.22396 8.10098 -22.06218 1.000 50.82814 C ? C ? 305 1 + ATOM 4772 CD1 . PHE B 305 ? -4.84719 7.63620 -20.91706 1.000 48.81096 C ? C ? 305 1 + ATOM 4773 CD2 . PHE B 305 ? -3.65980 7.18530 -22.93194 1.000 44.04009 C ? C ? 305 1 + ATOM 4774 CE1 . PHE B 305 ? -4.89977 6.28605 -20.64121 1.000 48.06076 C ? C ? 305 1 + ATOM 4775 CE2 . PHE B 305 ? -3.70904 5.83392 -22.66177 1.000 44.91511 C ? C ? 305 1 + ATOM 4776 CZ . PHE B 305 ? -4.32980 5.38271 -21.51529 1.000 50.47947 C ? C ? 305 1 + HETATM 4777 C01 . ZQ8 B 401 ? 23.15447 2.50696 -16.20955 1.000 22.25755 C ? D ? . 1 + HETATM 4778 C03 . ZQ8 B 401 ? 23.72668 1.03673 -16.29174 1.000 26.46111 C ? D ? . 1 + HETATM 4779 C04 . ZQ8 B 401 ? 22.77820 0.12622 -17.16227 1.000 23.22285 C ? D ? . 1 + HETATM 4780 C05 . ZQ8 B 401 ? 23.11025 -1.39659 -17.19297 1.000 30.50597 C ? D ? . 1 + HETATM 4781 C06 . ZQ8 B 401 ? 24.32246 -1.63960 -18.04434 1.000 33.11039 C ? D ? . 1 + HETATM 4782 C07 . ZQ8 B 401 ? 23.97005 -2.75571 -19.06637 1.000 37.37165 C ? D ? . 1 + HETATM 4783 C09 . ZQ8 B 401 ? 21.98553 -2.27979 -17.85548 1.000 28.68132 C ? D ? . 1 + HETATM 4784 C12 . ZQ8 B 401 ? 25.06731 -0.20418 -14.47518 1.000 27.43318 C ? D ? . 1 + HETATM 4785 C13 . ZQ8 B 401 ? 25.18531 -0.70193 -12.93174 1.000 20.79186 C ? D ? . 1 + HETATM 4786 C14 . ZQ8 B 401 ? 25.89996 0.33069 -12.02862 1.000 23.44296 C ? D ? . 1 + HETATM 4787 C16 . ZQ8 B 401 ? 23.61692 0.69995 -9.80179 1.000 32.54315 C ? D ? . 1 + HETATM 4788 C17 . ZQ8 B 401 ? 25.54587 -1.79026 -9.57462 1.000 30.08336 C ? D ? . 1 + HETATM 4789 C18 . ZQ8 B 401 ? 26.66432 1.09025 -8.93764 1.000 30.66054 C ? D ? . 1 + HETATM 4790 C20 . ZQ8 B 401 ? 25.15384 -3.22391 -13.18783 1.000 28.76611 C ? D ? . 1 + HETATM 4791 C21 . ZQ8 B 401 ? 25.79772 -4.59404 -12.90406 1.000 30.78849 C ? D ? . 1 + HETATM 4792 C22 . ZQ8 B 401 ? 26.94464 -4.89067 -12.10821 1.000 24.75211 C ? D ? . 1 + HETATM 4793 C23 . ZQ8 B 401 ? 27.14396 -6.35002 -12.09640 1.000 35.32130 C ? D ? . 1 + HETATM 4794 C24 . ZQ8 B 401 ? 28.08568 -7.26669 -11.51789 1.000 29.57317 C ? D ? . 1 + HETATM 4795 C25 . ZQ8 B 401 ? 27.95325 -8.65107 -11.73220 1.000 31.24092 C ? D ? . 1 + HETATM 4796 C26 . ZQ8 B 401 ? 26.88686 -9.16076 -12.52944 1.000 29.79872 C ? D ? . 1 + HETATM 4797 C27 . ZQ8 B 401 ? 25.95509 -8.27860 -13.10299 1.000 34.60725 C ? D ? . 1 + HETATM 4798 C29 . ZQ8 B 401 ? 26.06828 -6.87747 -12.89749 1.000 30.30303 C ? D ? . 1 + HETATM 4799 N08 . ZQ8 B 401 ? 22.53551 -3.03665 -18.91212 1.000 28.68174 N ? D ? . 1 + HETATM 4800 N11 . ZQ8 B 401 ? 23.96554 0.51828 -14.95435 1.000 22.68764 N ? D ? . 1 + HETATM 4801 N19 . ZQ8 B 401 ? 25.73396 -2.02063 -12.77737 1.000 22.43988 N ? D ? . 1 + HETATM 4802 N30 . ZQ8 B 401 ? 25.29120 -5.80750 -13.34742 1.000 24.74242 N ? D ? . 1 + HETATM 4803 O02 . ZQ8 B 401 ? 23.43921 3.21239 -17.40995 1.000 36.91497 O ? D ? . 1 + HETATM 4804 O10 . ZQ8 B 401 ? 20.79395 -2.33959 -17.52416 1.000 26.70522 O ? D ? . 1 + HETATM 4805 O31 . ZQ8 B 401 ? 24.05561 -3.19967 -13.76969 1.000 26.73469 O ? D ? . 1 + HETATM 4806 O32 . ZQ8 B 401 ? 26.01001 -0.49893 -15.23463 1.000 28.03283 O ? D ? . 1 + HETATM 4807 CL28 . ZQ8 B 401 ? 24.65795 -8.84131 -14.06456 1.000 34.86924 Cl ? D ? . 1 + HETATM 4808 SI15 . ZQ8 B 401 ? 25.44278 0.08527 -10.06025 1.000 27.97356 Si ? D ? . 1 + HETATM 4809 O . HOH S 1 ? -0.92983 -11.20076 -19.02998 1.000 20.07419 O ? E ? . 1 + HETATM 4810 O . HOH S 2 ? 22.42218 14.63565 0.63308 1.000 24.28564 O ? E ? . 1 + HETATM 4811 O . HOH S 3 ? -2.60630 -2.73337 -46.41718 1.000 16.69017 O ? E ? . 1 + HETATM 4812 O . HOH S 4 ? 5.54590 -2.60290 -25.85266 1.000 26.67936 O ? E ? . 1 + HETATM 4813 O . HOH S 5 ? 3.10555 7.61939 -47.10641 1.000 21.40040 O ? E ? . 1 + HETATM 4814 O . HOH S 6 ? 12.54632 -10.67728 -36.55212 1.000 19.18780 O ? E ? . 1 + HETATM 4815 O . HOH S 7 ? 29.84217 24.75146 -6.86570 1.000 28.32853 O ? E ? . 1 + HETATM 4816 O . HOH S 8 ? -1.85483 8.14724 -35.20108 1.000 20.83792 O ? E ? . 1 + HETATM 4817 O . HOH S 9 ? -0.42512 -3.28779 -23.26119 1.000 25.67359 O ? E ? . 1 + HETATM 4818 O . HOH S 10 ? 7.92969 6.83942 -7.46412 1.000 25.52425 O ? E ? . 1 + HETATM 4819 O . HOH S 11 ? 13.76430 -3.55506 -9.11478 1.000 24.49049 O ? E ? . 1 + HETATM 4820 O . HOH S 12 ? 8.00518 -2.65327 -1.99785 1.000 33.92384 O ? E ? . 1 + HETATM 4821 O . HOH S 13 ? 5.74762 -2.64649 -29.49494 1.000 29.34798 O ? E ? . 1 + HETATM 4822 O . HOH S 14 ? -1.97560 -9.31033 -50.43550 1.000 25.27672 O ? E ? . 1 + HETATM 4823 O . HOH S 15 ? 16.92032 -3.08596 -1.67092 1.000 28.62356 O ? E ? . 1 + HETATM 4824 O . HOH S 16 ? -7.09509 -25.86048 -21.33750 1.000 26.67084 O ? E ? . 1 + HETATM 4825 O . HOH S 17 ? -11.20688 5.04433 -46.95624 1.000 19.34235 O ? E ? . 1 + HETATM 4826 O . HOH S 18 ? 12.87580 7.88706 -19.56941 1.000 24.62852 O ? E ? . 1 + HETATM 4827 O . HOH S 19 ? -1.82437 29.66241 -39.42226 1.000 31.25791 O ? E ? . 1 + HETATM 4828 O . HOH S 20 ? 8.71595 6.03914 -50.70351 1.000 35.68781 O ? E ? . 1 + HETATM 4829 O . HOH S 21 ? -1.29935 6.84994 -57.06718 1.000 31.45587 O ? E ? . 1 + HETATM 4830 O . HOH S 22 ? 13.14636 -6.25276 -43.92373 1.000 27.21735 O ? E ? . 1 + HETATM 4831 O . HOH S 23 ? 23.28013 8.16403 -21.16485 1.000 24.83536 O ? E ? . 1 + HETATM 4832 O . HOH S 24 ? 0.01470 0.02512 -17.68215 1.000 28.63672 O ? E ? . 1 + HETATM 4833 O . HOH S 25 ? -12.56756 -7.32120 -45.56911 1.000 26.08284 O ? E ? . 1 + HETATM 4834 O . HOH S 26 ? 5.67578 -1.20023 -51.32692 1.000 29.67122 O ? E ? . 1 + HETATM 4835 O . HOH S 27 ? 19.49804 -10.32457 -3.38704 1.000 26.02701 O ? E ? . 1 + HETATM 4836 O . HOH S 28 ? 11.74834 12.16320 -4.73480 1.000 36.34497 O ? E ? . 1 + HETATM 4837 O . HOH S 29 ? 27.01213 -10.10949 -45.31168 1.000 32.72512 O ? E ? . 1 + HETATM 4838 O . HOH S 30 ? -11.65620 -23.54735 -2.87840 1.000 38.11460 O ? E ? . 1 + HETATM 4839 O . HOH S 31 ? 23.27899 21.56807 -2.02531 1.000 33.87200 O ? E ? . 1 + HETATM 4840 O . HOH S 32 ? -4.85867 -25.10412 -2.36047 1.000 44.83050 O ? E ? . 1 + HETATM 4841 O . HOH S 33 ? -5.44739 2.32753 -53.14795 1.000 27.98577 O ? E ? . 1 + HETATM 4842 O . HOH S 34 ? 3.32457 -1.57763 -53.34099 1.000 34.30792 O ? E ? . 1 + HETATM 4843 O . HOH S 35 ? 10.55297 -4.21554 -2.62304 1.000 28.89265 O ? E ? . 1 + HETATM 4844 O . HOH S 36 ? 2.98365 -29.27880 -18.95779 1.000 35.49861 O ? E ? . 1 + HETATM 4845 O . HOH S 37 ? 1.07756 -2.61532 -52.49561 1.000 27.43794 O ? E ? . 1 + HETATM 4846 O . HOH S 38 ? -0.12901 -12.62000 -26.75962 1.000 34.40980 O ? E ? . 1 + HETATM 4847 O . HOH S 39 ? 13.33519 -10.07424 -5.46524 1.000 32.59166 O ? E ? . 1 + HETATM 4848 O . HOH S 40 ? -7.67001 0.39192 -53.88882 1.000 31.53727 O ? E ? . 1 + HETATM 4849 O . HOH S 41 ? -5.20290 -1.97066 -53.88088 1.000 24.39857 O ? E ? . 1 + HETATM 4850 O . HOH S 42 ? 20.98971 7.91411 0.32099 1.000 31.55977 O ? E ? . 1 + HETATM 4851 O . HOH S 43 ? -10.90974 -29.35775 -12.86638 1.000 34.01201 O ? E ? . 1 + HETATM 4852 O . HOH S 44 ? -2.16063 -13.72015 -9.37362 1.000 31.46145 O ? E ? . 1 + HETATM 4853 O . HOH S 45 ? -17.38939 -1.17994 -43.48910 1.000 28.39301 O ? E ? . 1 + HETATM 4854 O . HOH S 46 ? 11.56456 -9.77471 -3.55629 1.000 25.87430 O ? E ? . 1 + HETATM 4855 O . HOH S 47 ? 27.61699 -14.67286 -48.23551 1.000 27.37279 O ? E ? . 1 + HETATM 4856 O . HOH S 48 ? 5.57732 -0.55523 -27.55854 1.000 29.86557 O ? E ? . 1 + HETATM 4857 O . HOH S 49 ? 27.88547 -15.21746 -45.58729 1.000 31.75363 O ? E ? . 1 + HETATM 4858 O . HOH S 50 ? -0.59857 -1.26501 -13.51029 1.000 23.97030 O ? E ? . 1 + HETATM 4859 O . HOH S 51 ? 27.45707 -28.21927 -35.63250 1.000 51.86734 O ? E ? . 1 + HETATM 4860 O . HOH S 52 ? 23.83766 -7.73860 -10.01252 1.000 27.79869 O ? E ? . 1 + HETATM 4861 O . HOH S 53 ? -1.91212 2.21683 -24.11586 1.000 31.01279 O ? E ? . 1 + HETATM 4862 O . HOH S 54 ? -10.29286 1.48881 -52.97874 1.000 28.57726 O ? E ? . 1 + HETATM 4863 O . HOH S 55 ? 19.10708 -0.47366 -1.45186 1.000 34.50833 O ? E ? . 1 + HETATM 4864 O . HOH S 56 ? -0.10250 17.07228 -17.74704 1.000 38.04362 O ? E ? . 1 + HETATM 4865 O . HOH S 57 ? 10.85485 0.70197 -37.27922 1.000 29.09304 O ? E ? . 1 + HETATM 4866 O . HOH S 58 ? 28.17768 22.75824 -3.98507 1.000 29.70973 O ? E ? . 1 + HETATM 4867 O . HOH S 59 ? -15.02754 -15.81020 -28.55915 1.000 36.40465 O ? E ? . 1 + HETATM 4868 O . HOH S 60 ? -4.81656 -20.23557 -32.08075 1.000 29.28108 O ? E ? . 1 + HETATM 4869 O . HOH S 61 ? 24.21526 -26.46211 -43.81730 1.000 41.59197 O ? E ? . 1 + HETATM 4870 O . HOH S 62 ? 24.57393 -24.89213 -54.18047 1.000 45.28916 O ? E ? . 1 + HETATM 4871 O . HOH S 63 ? 16.82636 1.06961 -1.98883 1.000 21.78985 O ? E ? . 1 + HETATM 4872 O . HOH S 64 ? 10.10352 18.12492 -8.83493 1.000 32.75645 O ? E ? . 1 + HETATM 4873 O . HOH S 65 ? -12.02005 -7.71101 -15.11463 1.000 39.81429 O ? E ? . 1 + HETATM 4874 O . HOH S 66 ? 10.81547 17.71159 -36.33263 1.000 31.09780 O ? E ? . 1 + HETATM 4875 O . HOH S 67 ? 30.24310 23.56487 -13.99864 1.000 29.44878 O ? E ? . 1 + HETATM 4876 O . HOH S 68 ? 23.24618 -5.74167 -40.34762 1.000 38.37041 O ? E ? . 1 + HETATM 4877 O . HOH S 69 ? 8.80934 11.95612 -30.52472 1.000 31.89889 O ? E ? . 1 + HETATM 4878 O . HOH S 70 ? -2.73971 -8.58967 -33.88157 1.000 34.34191 O ? E ? . 1 + HETATM 4879 O . HOH S 71 ? 0.59902 -4.23026 -20.51473 1.000 32.61059 O ? E ? . 1 + HETATM 4880 O . HOH S 72 ? -15.66027 24.89472 -42.80205 1.000 41.53084 O ? E ? . 1 + HETATM 4881 O . HOH S 73 ? -2.12194 -29.22813 -31.71228 1.000 33.00935 O ? E ? . 1 + HETATM 4882 O . HOH S 74 ? 21.96437 -11.24698 -3.95326 1.000 35.51069 O ? E ? . 1 + HETATM 4883 O . HOH S 75 ? 2.79944 4.32137 -12.39654 1.000 30.64501 O ? E ? . 1 + HETATM 4884 O . HOH S 76 ? 0.23280 4.01353 -11.65431 1.000 35.50995 O ? E ? . 1 + HETATM 4885 O . HOH S 77 ? 2.38700 11.51090 -23.52641 1.000 33.31516 O ? E ? . 1 + HETATM 4886 O . HOH S 78 ? -8.40144 -12.39761 -1.04505 1.000 37.43005 O ? E ? . 1 + HETATM 4887 O . HOH S 79 ? -8.03102 20.35070 -50.26773 1.000 39.80346 O ? E ? . 1 + HETATM 4888 O . HOH S 80 ? -15.57403 2.34220 -36.97811 1.000 35.51506 O ? E ? . 1 + HETATM 4889 O . HOH S 81 ? 12.94942 -12.72874 -52.00759 1.000 38.26573 O ? E ? . 1 + HETATM 4890 O . HOH S 82 ? 22.20763 7.54295 -31.57518 1.000 39.13328 O ? E ? . 1 + HETATM 4891 O . HOH S 83 ? 21.08504 -7.75548 -3.32456 1.000 33.51321 O ? E ? . 1 + HETATM 4892 O . HOH S 84 ? 20.33790 27.74426 -16.73643 1.000 36.74866 O ? E ? . 1 + HETATM 4893 O . HOH S 85 ? -15.52125 -9.97614 -28.75143 1.000 44.33602 O ? E ? . 1 + HETATM 4894 O . HOH S 86 ? 18.82396 -1.73661 1.01423 1.000 40.58297 O ? E ? . 1 + HETATM 4895 O . HOH S 87 ? 7.11650 6.49386 -4.57986 1.000 36.53239 O ? E ? . 1 + HETATM 4896 O . HOH S 88 ? -9.74173 -6.72779 -52.32400 1.000 27.27105 O ? E ? . 1 + HETATM 4897 O . HOH S 89 ? 28.63566 -0.23014 -0.40048 1.000 39.63499 O ? E ? . 1 + HETATM 4898 O . HOH S 90 ? -11.07342 15.82996 -55.27408 1.000 29.33299 O ? E ? . 1 + HETATM 4899 O . HOH S 91 ? 14.25005 -0.77645 -1.06324 1.000 34.93199 O ? E ? . 1 + HETATM 4900 O . HOH S 92 ? -9.58605 8.73603 -55.75589 1.000 31.69654 O ? E ? . 1 + HETATM 4901 O . HOH S 93 ? 24.52901 19.39779 -0.00315 1.000 32.36251 O ? E ? . 1 + HETATM 4902 O . HOH S 94 ? -3.38299 -2.49002 -23.02796 1.000 36.08371 O ? E ? . 1 + HETATM 4903 O . HOH S 95 ? 28.57797 -1.98898 -11.84611 1.000 30.15685 O ? E ? . 1 + HETATM 4904 O . HOH S 96 ? -5.87443 -12.55428 -36.52793 1.000 35.22112 O ? E ? . 1 + HETATM 4905 O . HOH S 97 ? -3.01247 0.19718 -54.04669 1.000 44.26995 O ? E ? . 1 + HETATM 4906 O . HOH S 98 ? -12.54553 8.00489 -33.44562 1.000 30.74465 O ? E ? . 1 + HETATM 4907 O . HOH S 99 ? -17.12154 -16.21260 -12.14304 1.000 36.82382 O ? E ? . 1 + HETATM 4908 O . HOH S 100 ? -9.12114 4.65274 -17.67271 1.000 48.12466 O ? E ? . 1 + HETATM 4909 O . HOH S 101 ? 25.71353 -2.09270 -23.47197 1.000 36.37588 O ? E ? . 1 + HETATM 4910 O . HOH S 102 ? 5.89619 -14.87845 -29.61219 1.000 41.41566 O ? E ? . 1 + HETATM 4911 O . HOH S 103 ? 9.36392 -26.73604 -29.81963 1.000 42.92321 O ? E ? . 1 + HETATM 4912 O . HOH S 104 ? -17.27246 23.79927 -50.15530 1.000 37.97832 O ? E ? . 1 + HETATM 4913 O . HOH S 105 ? -21.10481 0.31116 -42.25699 1.000 36.01743 O ? E ? . 1 + HETATM 4914 O . HOH S 106 ? 17.34641 -20.40060 -24.23446 1.000 43.07996 O ? E ? . 1 + HETATM 4915 O . HOH S 107 ? 8.26659 -20.11132 -38.41489 1.000 35.10550 O ? E ? . 1 + HETATM 4916 O . HOH S 108 ? 14.62249 -17.61316 -24.11472 1.000 40.13380 O ? E ? . 1 + HETATM 4917 O . HOH S 109 ? 12.36066 -2.85252 -0.84741 1.000 40.74038 O ? E ? . 1 + HETATM 4918 O . HOH S 110 ? 11.78357 0.47856 -48.89833 1.000 39.49293 O ? E ? . 1 + HETATM 4919 O . HOH S 111 ? -15.64419 -9.12855 -2.60426 1.000 42.34883 O ? E ? . 1 + HETATM 4920 O . HOH S 112 ? 22.93741 -15.43991 -21.53823 1.000 42.38615 O ? E ? . 1 + HETATM 4921 O . HOH S 113 ? 25.28837 -26.16389 -49.21173 1.000 45.96929 O ? E ? . 1 + HETATM 4922 O . HOH S 114 ? 6.21345 24.48706 -15.35155 1.000 34.47435 O ? E ? . 1 + HETATM 4923 O . HOH S 115 ? 26.21871 -19.22997 -51.44440 1.000 27.37050 O ? E ? . 1 + HETATM 4924 O . HOH S 116 ? 5.64101 -6.24724 -34.61852 1.000 37.32703 O ? E ? . 1 + HETATM 4925 O . HOH S 117 ? 25.01897 -4.95628 1.05132 1.000 31.37348 O ? E ? . 1 + HETATM 4926 O . HOH S 118 ? -3.20927 -11.69302 -36.08662 1.000 42.82023 O ? E ? . 1 + HETATM 4927 O . HOH S 119 ? 10.58585 -3.54530 -34.59708 1.000 32.14059 O ? E ? . 1 + HETATM 4928 O . HOH S 120 ? -16.05349 -11.06662 -51.41427 1.000 36.13689 O ? E ? . 1 + HETATM 4929 O . HOH S 121 ? 1.72487 -29.63565 -25.07759 1.000 39.73034 O ? E ? . 1 + HETATM 4930 O . HOH S 122 ? -23.76082 4.82828 -52.43475 1.000 42.66186 O ? E ? . 1 + HETATM 4931 O . HOH S 123 ? 37.01819 7.87662 -5.51699 1.000 39.50063 O ? E ? . 1 + HETATM 4932 O . HOH S 124 ? 29.71342 25.25729 -3.65427 1.000 39.75475 O ? E ? . 1 + HETATM 4933 O . HOH S 125 ? -17.39087 -22.17485 -19.64641 1.000 37.32265 O ? E ? . 1 + HETATM 4934 O . HOH S 126 ? -3.86830 -9.23860 -36.72093 1.000 33.19680 O ? E ? . 1 + HETATM 4935 O . HOH S 127 ? -5.97158 -30.19464 -8.00080 1.000 44.93158 O ? E ? . 1 + HETATM 4936 O . HOH S 128 ? -19.14926 -20.04285 -17.53497 1.000 40.74761 O ? E ? . 1 + HETATM 4937 O . HOH S 129 ? 11.87320 -7.68869 -1.37239 1.000 36.19264 O ? E ? . 1 + HETATM 4938 O . HOH S 130 ? 3.99479 22.96213 -16.91379 1.000 36.83484 O ? E ? . 1 + HETATM 4939 O . HOH S 131 ? 19.01344 -28.41360 -28.49957 1.000 44.66763 O ? E ? . 1 + HETATM 4940 O . HOH S 132 ? 30.69185 10.80368 -20.93309 1.000 43.02449 O ? E ? . 1 + HETATM 4941 O . HOH S 133 ? -15.40398 6.96974 -32.58368 1.000 40.15410 O ? E ? . 1 + HETATM 4942 O . HOH S 134 ? 11.50468 11.83489 -30.87412 1.000 37.97912 O ? E ? . 1 + HETATM 4943 O . HOH S 135 ? 6.06007 -20.09880 -13.65502 1.000 36.88019 O ? E ? . 1 + HETATM 4944 O . HOH S 136 ? -12.65632 1.66626 -54.92834 1.000 39.85660 O ? E ? . 1 + HETATM 4945 O . HOH S 137 ? 7.62077 -10.35049 -29.68426 1.000 47.52595 O ? E ? . 1 + HETATM 4946 O . HOH S 138 ? 10.57330 -13.97482 -21.39351 1.000 38.16962 O ? E ? . 1 + HETATM 4947 O . HOH S 139 ? 8.13823 -20.72020 -35.32401 1.000 39.24352 O ? E ? . 1 + HETATM 4948 O . HOH S 140 ? -1.68815 5.72106 -11.87661 1.000 46.30161 O ? E ? . 1 + HETATM 4949 O . HOH S 141 ? 32.43162 -18.75641 -42.08160 1.000 48.75151 O ? E ? . 1 + HETATM 4950 O . HOH S 142 ? 16.26473 -8.29064 -52.22947 1.000 40.25400 O ? E ? . 1 + HETATM 4951 O . HOH S 143 ? -15.21415 5.21455 -56.18647 1.000 34.14784 O ? E ? . 1 + HETATM 4952 O . HOH S 144 ? 7.29893 -5.12517 -26.06892 1.000 42.69348 O ? E ? . 1 + HETATM 4953 O . HOH S 145 ? -16.12484 19.13747 -34.10349 1.000 45.58429 O ? E ? . 1 + HETATM 4954 O . HOH S 146 ? -4.48262 11.84807 -8.67811 1.000 47.97568 O ? E ? . 1 + HETATM 4955 O . HOH S 147 ? -16.91530 -11.57345 -2.87368 1.000 47.54368 O ? E ? . 1 + HETATM 4956 O . HOH S 148 ? -4.99359 18.92366 -53.27925 1.000 49.97641 O ? E ? . 1 + HETATM 4957 O . HOH S 149 ? 28.86633 20.34721 -1.22037 1.000 39.37341 O ? E ? . 1 + HETATM 4958 O . HOH S 150 ? 6.57706 6.48098 -52.93670 1.000 41.08886 O ? E ? . 1 + HETATM 4959 O . HOH S 151 ? 29.25074 7.49345 -19.57617 1.000 38.73986 O ? E ? . 1 + HETATM 4960 O . HOH S 152 ? -21.00502 -19.73169 -11.79263 1.000 44.58024 O ? E ? . 1 + HETATM 4961 O . HOH S 153 ? 15.07218 -9.27905 -19.45968 1.000 34.25730 O ? E ? . 1 + HETATM 4962 O . HOH S 154 ? 17.93245 16.21737 -23.26608 1.000 34.34599 O ? E ? . 1 + HETATM 4963 O . HOH S 155 ? 17.87327 9.65920 2.28037 1.000 33.73908 O ? E ? . 1 + HETATM 4964 O . HOH S 156 ? 36.13597 -24.68001 -34.19915 1.000 48.01426 O ? E ? . 1 + HETATM 4965 O . HOH S 157 ? -12.38278 3.49417 -18.04567 1.000 50.64574 O ? E ? . 1 + HETATM 4966 O . HOH S 158 ? -11.10002 7.39962 -22.75129 1.000 41.14310 O ? E ? . 1 + HETATM 4967 O . HOH S 159 ? 18.86591 -19.03156 -54.92259 1.000 41.90161 O ? E ? . 1 + HETATM 4968 O . HOH S 160 ? -9.02895 -29.10476 -15.58699 1.000 43.72725 O ? E ? . 1 + HETATM 4969 O . HOH S 161 ? -13.49527 1.13787 -19.98474 1.000 53.45342 O ? E ? . 1 + HETATM 4970 O . HOH S 162 ? -6.22274 -22.30564 -2.46150 1.000 42.22057 O ? E ? . 1 + HETATM 4971 O . HOH S 163 ? 9.14723 18.96246 -43.55532 1.000 40.27748 O ? E ? . 1 + HETATM 4972 O . HOH S 164 ? 20.00729 -25.04613 -35.69335 1.000 42.85272 O ? E ? . 1 + HETATM 4973 O . HOH S 165 ? 4.16192 -4.92799 -29.41349 1.000 39.81711 O ? E ? . 1 + HETATM 4974 O . HOH S 166 ? -6.18697 22.43056 -27.21887 1.000 47.28462 O ? E ? . 1 + HETATM 4975 O . HOH S 167 ? 19.66653 -12.20263 -55.25113 1.000 40.32960 O ? E ? . 1 + HETATM 4976 O . HOH S 168 ? 23.02848 -26.66487 -33.02981 1.000 48.91392 O ? E ? . 1 + HETATM 4977 O . HOH S 169 ? 25.57774 5.18566 -17.08365 1.000 40.59129 O ? E ? . 1 + HETATM 4978 O . HOH S 170 ? -14.25346 5.36200 -37.62666 1.000 38.30113 O ? E ? . 1 + HETATM 4979 O . HOH S 171 ? 1.23276 25.02746 -46.15748 1.000 40.48831 O ? E ? . 1 + HETATM 4980 O . HOH S 172 ? 5.26582 26.70698 -18.62874 1.000 39.06956 O ? E ? . 1 + HETATM 4981 O . HOH S 173 ? 24.06514 -7.16336 -0.97511 1.000 41.02369 O ? E ? . 1 + HETATM 4982 O . HOH S 174 ? -17.47660 9.78859 -31.25078 1.000 43.57949 O ? E ? . 1 + HETATM 4983 O . HOH S 175 ? -15.66160 -24.90727 -18.44341 1.000 45.10345 O ? E ? . 1 + HETATM 4984 O . HOH S 176 ? 28.18904 17.36550 -1.47480 1.000 27.40791 O ? E ? . 1 + HETATM 4985 O . HOH S 177 ? -18.43449 -20.78971 -10.81781 1.000 34.34973 O ? E ? . 1 + HETATM 4986 O . HOH S 178 ? 25.77374 27.26354 -6.15960 1.000 37.69198 O ? E ? . 1 + HETATM 4987 O . HOH S 179 ? -0.76203 13.21583 -49.85269 1.000 32.57631 O ? E ? . 1 + HETATM 4988 O . HOH S 180 ? 6.21662 -12.56138 -11.93210 1.000 27.76813 O ? E ? . 1 + HETATM 4989 O . HOH S 181 ? 19.64541 -10.82392 -0.79801 1.000 28.22477 O ? E ? . 1 + HETATM 4990 O . HOH S 182 ? 28.10875 -12.10616 -49.41732 1.000 33.22291 O ? E ? . 1 + HETATM 4991 O . HOH S 183 ? 24.38517 16.50119 -0.36845 1.000 37.27295 O ? E ? . 1 + HETATM 4992 O . HOH S 184 ? -22.17897 -12.95635 -20.05721 1.000 46.06519 O ? E ? . 1 + HETATM 4993 O . HOH S 185 ? 25.60318 23.13410 -2.38179 1.000 38.56436 O ? E ? . 1 + HETATM 4994 O . HOH S 186 ? 4.15727 7.64613 -50.06371 1.000 33.58809 O ? E ? . 1 + HETATM 4995 O . HOH S 187 ? -1.29134 12.82989 -26.20178 1.000 39.51070 O ? E ? . 1 + HETATM 4996 O . HOH S 188 ? 27.91242 1.37402 2.58466 1.000 41.43109 O ? E ? . 1 + HETATM 4997 O . HOH S 189 ? -15.16617 -2.84141 -28.42024 1.000 38.92787 O ? E ? . 1 + HETATM 4998 O . HOH S 190 ? -7.20081 -4.64701 -56.55286 1.000 41.75616 O ? E ? . 1 + HETATM 4999 O . HOH S 191 ? -0.21261 -19.71081 -35.48362 1.000 39.41743 O ? E ? . 1 + HETATM 5000 O . HOH S 192 ? 6.22164 -17.43821 -27.93995 1.000 36.66163 O ? E ? . 1 + HETATM 5001 O . HOH S 193 ? 1.50898 15.90155 -7.23391 1.000 44.40972 O ? E ? . 1 + HETATM 5002 O . HOH S 194 ? 8.43724 5.26547 -42.19846 1.000 25.99184 O ? E ? . 1 + HETATM 5003 O . HOH S 195 ? -12.14942 -10.16585 -39.05874 1.000 39.33476 O ? E ? . 1 + HETATM 5004 O . HOH S 196 ? -16.73016 -24.28910 -9.02092 1.000 29.79140 O ? E ? . 1 + HETATM 5005 O . HOH S 197 ? 33.73066 5.03092 -1.91243 1.000 28.06367 O ? E ? . 1 + HETATM 5006 O . HOH S 198 ? 5.38104 17.62807 -33.31531 1.000 30.84143 O ? E ? . 1 + HETATM 5007 O . HOH S 199 ? 19.78286 -13.77995 -1.17188 1.000 31.76372 O ? E ? . 1 + HETATM 5008 O . HOH S 200 ? 25.91201 -16.88644 -52.72412 1.000 29.58343 O ? E ? . 1 + HETATM 5009 O . HOH S 201 ? -2.29620 -7.70602 -11.39915 1.000 33.10496 O ? E ? . 1 + HETATM 5010 O . HOH S 202 ? 17.03086 -3.18399 -41.61996 1.000 35.12990 O ? E ? . 1 + HETATM 5011 O . HOH S 203 ? -15.83698 -18.43634 -10.83934 1.000 32.89806 O ? E ? . 1 + HETATM 5012 O . HOH S 204 ? 3.22592 -31.83908 -20.44300 1.000 40.38999 O ? E ? . 1 + HETATM 5013 O . HOH S 205 ? 3.11378 19.98175 -12.51079 1.000 34.92201 O ? E ? . 1 + HETATM 5014 O . HOH S 206 ? 6.22101 -19.59552 -42.74690 1.000 34.46965 O ? E ? . 1 + HETATM 5015 O . HOH S 207 ? 5.46594 -2.80679 -3.67974 1.000 34.82818 O ? E ? . 1 + HETATM 5016 O . HOH S 208 ? 1.59537 -34.19964 -20.56722 1.000 41.13453 O ? E ? . 1 + HETATM 5017 O . HOH S 209 ? -0.80817 -5.87352 -8.25082 1.000 30.37114 O ? E ? . 1 + HETATM 5018 O . HOH S 210 ? 6.92310 -20.65196 -50.39858 1.000 38.64725 O ? E ? . 1 + HETATM 5019 O . HOH S 211 ? 24.14061 12.87672 2.41283 1.000 36.96642 O ? E ? . 1 + HETATM 5020 O . HOH S 212 ? 11.79103 17.19100 -44.45286 1.000 36.19169 O ? E ? . 1 + HETATM 5021 O . HOH S 213 ? -7.38406 16.38076 -30.53361 1.000 40.28525 O ? E ? . 1 + HETATM 5022 O . HOH S 214 ? -1.28099 -1.86753 -54.28208 1.000 45.41518 O ? E ? . 1 + HETATM 5023 O . HOH S 215 ? -14.78211 13.83497 -56.47425 1.000 43.38092 O ? E ? . 1 + HETATM 5024 O . HOH S 216 ? 12.47800 -18.42100 -10.86122 1.000 38.06419 O ? E ? . 1 + HETATM 5025 O . HOH S 217 ? 11.00452 4.98930 -43.10285 1.000 39.59489 O ? E ? . 1 + HETATM 5026 O . HOH S 218 ? 3.14723 -33.88836 -8.85620 1.000 38.87006 O ? E ? . 1 + HETATM 5027 O . HOH S 219 ? -13.51601 3.18054 -29.36902 1.000 41.24488 O ? E ? . 1 + HETATM 5028 O . HOH S 220 ? 0.36864 -9.69319 -33.21661 1.000 41.65174 O ? E ? . 1 + HETATM 5029 O . HOH S 221 ? 4.01486 16.22402 -25.19521 1.000 38.00011 O ? E ? . 1 + HETATM 5030 O . HOH S 222 ? 26.22690 -0.96357 -25.96294 1.000 37.24846 O ? E ? . 1 + HETATM 5031 O . HOH S 223 ? 27.27597 5.29824 -19.88280 1.000 41.47109 O ? E ? . 1 + HETATM 5032 O . HOH S 224 ? 3.16903 -23.80804 -28.52153 1.000 44.89298 O ? E ? . 1 + HETATM 5033 O . HOH S 225 ? 37.96120 4.68029 -14.03050 1.000 52.60291 O ? E ? . 1 + HETATM 5034 O . HOH S 226 ? 24.23917 4.90075 -27.52072 1.000 42.92239 O ? E ? . 1 + HETATM 5035 O . HOH S 227 ? 25.27942 -2.65698 -32.33410 1.000 48.88902 O ? E ? . 1 + HETATM 5036 O . HOH S 228 ? 24.66997 2.27052 -34.85430 1.000 40.79923 O ? E ? . 1 + HETATM 5037 O . HOH S 229 ? -1.53828 -11.36368 -33.78569 1.000 41.75958 O ? E ? . 1 + HETATM 5038 O . HOH S 230 ? 9.03409 -1.96216 0.78816 1.000 48.04095 O ? E ? . 1 + HETATM 5039 O . HOH S 231 ? -14.98603 -1.53045 -19.44272 1.000 45.30315 O ? E ? . 1 + HETATM 5040 O . HOH S 232 ? 38.09219 3.82849 -11.18671 1.000 54.61928 O ? E ? . 1 + HETATM 5041 O . HOH S 233 ? 23.62730 -5.40954 -23.51253 1.000 47.14829 O ? E ? . 1 + +loop_ + _atom_site_anisotrop.id + _atom_site_anisotrop.pdbx_auth_atom_id + _atom_site_anisotrop.pdbx_label_alt_id + _atom_site_anisotrop.pdbx_auth_comp_id + _atom_site_anisotrop.pdbx_auth_asym_id + _atom_site_anisotrop.pdbx_auth_seq_id + _atom_site_anisotrop.pdbx_PDB_ins_code + _atom_site_anisotrop.U[1][1] + _atom_site_anisotrop.U[2][2] + _atom_site_anisotrop.U[3][3] + _atom_site_anisotrop.U[1][2] + _atom_site_anisotrop.U[1][3] + _atom_site_anisotrop.U[2][3] + 1 N . SER A 1 ? 0.60517 0.62561 0.42638 0.21785 -0.21588 0.02758 + 2 CA . SER A 1 ? 0.75329 0.76439 0.58341 0.23357 -0.20813 0.02448 + 3 C . SER A 1 ? 0.72160 0.68699 0.52262 0.22237 -0.19418 0.03071 + 4 O . SER A 1 ? 0.58084 0.54436 0.37541 0.19929 -0.18092 0.03322 + 5 CB . SER A 1 ? 0.83314 0.82170 0.65421 0.25357 -0.22176 0.02471 + 6 OG . SER A 1 ? 0.80798 0.84067 0.65694 0.26402 -0.23471 0.01955 + 7 N . GLY A 2 ? 0.79496 0.72426 0.58361 0.23319 -0.19319 0.03151 + 8 CA . GLY A 2 ? 0.66992 0.55337 0.43175 0.22097 -0.18225 0.03861 + 9 C . GLY A 2 ? 0.75877 0.66215 0.54431 0.21988 -0.16541 0.03117 + 10 O . GLY A 2 ? 0.79446 0.75122 0.61841 0.22295 -0.15796 0.02136 + 11 N . PHE A 3 ? 0.75315 0.61444 0.51808 0.21019 -0.15687 0.03628 + 12 CA . PHE A 3 ? 0.59646 0.47043 0.38146 0.20447 -0.13893 0.02924 + 13 C . PHE A 3 ? 0.60599 0.44358 0.36934 0.17908 -0.12664 0.03870 + 14 O . PHE A 3 ? 0.70397 0.49069 0.43523 0.17752 -0.13511 0.04832 + 15 CB . PHE A 3 ? 0.66062 0.52530 0.44909 0.23199 -0.14668 0.02029 + 16 CG . PHE A 3 ? 0.56951 0.46882 0.38680 0.23262 -0.12966 0.00941 + 17 CD1 . PHE A 3 ? 0.55235 0.51669 0.40782 0.23616 -0.12164 0.00141 + 18 CD2 . PHE A 3 ? 0.57916 0.44649 0.38446 0.22804 -0.12259 0.00831 + 19 CE1 . PHE A 3 ? 0.48486 0.48149 0.36369 0.23539 -0.10562 -0.00646 + 20 CE2 . PHE A 3 ? 0.52528 0.42370 0.35333 0.22893 -0.10764 -0.00127 + 21 CZ . PHE A 3 ? 0.58163 0.54472 0.44533 0.23275 -0.09849 -0.00816 + 22 N . ARG A 4 ? 0.61354 0.47789 0.39533 0.15911 -0.10774 0.03653 + 23 CA . ARG A 4 ? 0.54722 0.38947 0.31562 0.13535 -0.09427 0.04414 + 24 C . ARG A 4 ? 0.63182 0.49375 0.42486 0.12878 -0.07832 0.03672 + 25 O . ARG A 4 ? 0.64668 0.54701 0.46779 0.13670 -0.07432 0.02708 + 26 CB . ARG A 4 ? 0.55504 0.40835 0.31643 0.11735 -0.08788 0.04906 + 27 CG . ARG A 4 ? 0.70193 0.53906 0.43625 0.12221 -0.10311 0.05657 + 28 CD . ARG A 4 ? 0.74512 0.53681 0.44221 0.11106 -0.10418 0.07161 + 29 NE . ARG A 4 ? 0.68144 0.47633 0.38044 0.08915 -0.08448 0.07461 + 30 CZ . ARG A 4 ? 0.80897 0.58234 0.48096 0.07271 -0.07891 0.08785 + 31 NH1 . ARG A 4 ? 0.73832 0.48141 0.37540 0.07318 -0.09138 0.10106 + 32 NH2 . ARG A 4 ? 0.85396 0.63865 0.53424 0.05546 -0.06047 0.08861 + 33 N . LYS A 5 ? 0.58430 0.42185 0.36679 0.11295 -0.06946 0.04248 + 34 CA . LYS A 5 ? 0.46816 0.32303 0.27132 0.10352 -0.05449 0.03703 + 35 C . LYS A 5 ? 0.54379 0.43036 0.36235 0.08880 -0.04246 0.03570 + 36 O . LYS A 5 ? 0.55758 0.43535 0.36258 0.07495 -0.03799 0.04228 + 37 CB . LYS A 5 ? 0.49539 0.31552 0.28381 0.09119 -0.05144 0.04383 + 38 CG . LYS A 5 ? 0.62111 0.44594 0.42434 0.09326 -0.04559 0.03603 + 39 CD . LYS A 5 ? 0.63732 0.42956 0.42786 0.07801 -0.04439 0.04331 + 40 CE . LYS A 5 ? 0.73887 0.48210 0.50195 0.08455 -0.06162 0.04897 + 41 NZ . LYS A 5 ? 0.77950 0.51279 0.54210 0.10830 -0.07191 0.03669 + 42 N . MET A 6 ? 0.40808 0.33120 0.25344 0.09206 -0.03783 0.02730 + 43 CA . MET A 6 ? 0.39502 0.34551 0.25438 0.08100 -0.03226 0.02497 + 44 C . MET A 6 ? 0.37117 0.33716 0.24988 0.07029 -0.01935 0.02159 + 45 O . MET A 6 ? 0.40913 0.38787 0.30209 0.07644 -0.01653 0.01788 + 46 CB . MET A 6 ? 0.36473 0.34580 0.23946 0.09126 -0.04171 0.02041 + 47 CG . MET A 6 ? 0.42884 0.43312 0.31557 0.07893 -0.04079 0.01805 + 48 SD . MET A 6 ? 0.56077 0.59895 0.46343 0.08946 -0.05631 0.01486 + 49 CE . MET A 6 ? 0.44583 0.45273 0.31851 0.10705 -0.07042 0.01943 + 50 N . ALA A 7 ? 0.32797 0.29270 0.20524 0.05592 -0.01214 0.02248 + 51 CA . ALA A 7 ? 0.30407 0.28033 0.19793 0.04604 -0.00222 0.01975 + 52 C . ALA A 7 ? 0.31223 0.31299 0.22234 0.04060 -0.00430 0.01569 + 53 O . ALA A 7 ? 0.36844 0.37390 0.27381 0.04138 -0.01242 0.01453 + 54 CB . ALA A 7 ? 0.32555 0.28497 0.20910 0.03556 0.00607 0.02242 + 55 N . PHE A 8 ? 0.30022 0.31471 0.22816 0.03397 0.00139 0.01430 + 56 CA . PHE A 8 ? 0.31324 0.34575 0.25578 0.02467 -0.00181 0.01232 + 57 C . PHE A 8 ? 0.30785 0.32322 0.23828 0.01688 -0.00270 0.00934 + 58 O . PHE A 8 ? 0.31760 0.31449 0.23496 0.01689 0.00392 0.00938 + 59 CB . PHE A 8 ? 0.31721 0.36376 0.27760 0.01772 0.00416 0.01387 + 60 CG . PHE A 8 ? 0.24966 0.32095 0.22261 0.02583 0.00591 0.01535 + 61 CD1 . PHE A 8 ? 0.35480 0.45974 0.34559 0.02536 0.00100 0.01624 + 62 CD2 . PHE A 8 ? 0.31503 0.37812 0.28214 0.03425 0.01210 0.01525 + 63 CE1 . PHE A 8 ? 0.35999 0.49411 0.36300 0.03539 0.00442 0.01663 + 64 CE2 . PHE A 8 ? 0.31261 0.39840 0.28792 0.04490 0.01401 0.01434 + 65 CZ . PHE A 8 ? 0.32795 0.45149 0.32153 0.04653 0.01128 0.01485 + 66 N . PRO A 9 ? 0.29598 0.31845 0.23054 0.01047 -0.01135 0.00618 + 67 CA . PRO A 9 ? 0.37204 0.37640 0.29427 0.00477 -0.01289 0.00063 + 68 C . PRO A 9 ? 0.35712 0.35254 0.28565 -0.00035 -0.00492 0.00026 + 69 O . PRO A 9 ? 0.30756 0.31332 0.25347 -0.00638 -0.00393 0.00392 + 70 CB . PRO A 9 ? 0.37583 0.38958 0.30548 -0.00298 -0.02672 -0.00245 + 71 CG . PRO A 9 ? 0.35174 0.39124 0.29394 0.00144 -0.03223 0.00182 + 72 CD . PRO A 9 ? 0.34534 0.39382 0.29669 0.00815 -0.02120 0.00695 + 73 N . SER A 10 ? 0.31870 0.29728 0.23266 0.00269 0.00088 -0.00364 + 74 CA . SER A 10 ? 0.31729 0.28873 0.23704 0.00132 0.00859 -0.00394 + 75 C . SER A 10 ? 0.33754 0.29585 0.25616 -0.00195 0.00293 -0.01132 + 76 O . SER A 10 ? 0.30959 0.26045 0.23176 -0.00063 0.00761 -0.01282 + 77 CB . SER A 10 ? 0.30272 0.26938 0.21140 0.00724 0.01910 -0.00278 + 78 OG . SER A 10 ? 0.31751 0.27799 0.20686 0.01139 0.01935 -0.00830 + 79 N . GLY A 11 ? 0.36926 0.32258 0.28242 -0.00555 -0.00902 -0.01643 + 80 CA . GLY A 11 ? 0.33717 0.27008 0.24378 -0.00697 -0.01733 -0.02544 + 81 C . GLY A 11 ? 0.37809 0.30371 0.29987 -0.01456 -0.01988 -0.02170 + 82 O . GLY A 11 ? 0.38386 0.29147 0.30088 -0.00962 -0.02032 -0.02785 + 83 N . LYS A 12 ? 0.32810 0.26896 0.26742 -0.02560 -0.02163 -0.01131 + 84 CA . LYS A 12 ? 0.40514 0.33955 0.35606 -0.03501 -0.02441 -0.00506 + 85 C . LYS A 12 ? 0.40805 0.33876 0.36020 -0.02698 -0.01349 -0.00386 + 86 O . LYS A 12 ? 0.42430 0.33898 0.37865 -0.02992 -0.01777 -0.00260 + 87 CB . LYS A 12 ? 0.42394 0.38383 0.39244 -0.04781 -0.02522 0.00689 + 88 CG . LYS A 12 ? 0.39995 0.36420 0.37364 -0.06133 -0.03966 0.00804 + 89 CD . LYS A 12 ? 0.48982 0.49197 0.48406 -0.07121 -0.03715 0.01969 + 90 CE . LYS A 12 ? 0.67647 0.68258 0.68169 -0.09214 -0.05261 0.02536 + 91 NZ . LYS A 12 ? 0.62823 0.60531 0.61876 -0.09312 -0.06866 0.01416 + 92 N . VAL A 13 ? 0.35381 0.29731 0.30421 -0.01765 -0.00141 -0.00363 + 93 CA . VAL A 13 ? 0.40391 0.34641 0.35742 -0.01176 0.00739 -0.00219 + 94 C . VAL A 13 ? 0.35061 0.28190 0.29535 -0.00106 0.00989 -0.01184 + 95 O . VAL A 13 ? 0.30569 0.23210 0.25565 0.00310 0.01181 -0.01262 + 96 CB . VAL A 13 ? 0.35804 0.31753 0.31428 -0.00897 0.01711 0.00351 + 97 CG1 . VAL A 13 ? 0.27572 0.23402 0.23592 -0.00514 0.02387 0.00517 + 98 CG2 . VAL A 13 ? 0.24548 0.22013 0.21024 -0.01552 0.01556 0.01094 + 99 N . GLU A 14 ? 0.33377 0.26359 0.26490 0.00454 0.00991 -0.01937 + 100 CA . GLU A 14 ? 0.34702 0.27250 0.26837 0.01650 0.01448 -0.02931 + 101 C . GLU A 14 ? 0.41457 0.32060 0.33739 0.02138 0.00616 -0.03692 + 102 O . GLU A 14 ? 0.36914 0.27805 0.29502 0.03207 0.01173 -0.04177 + 103 CB . GLU A 14 ? 0.35028 0.27454 0.25177 0.02121 0.01338 -0.03682 + 104 CG . GLU A 14 ? 0.37819 0.31835 0.27387 0.01958 0.02144 -0.02951 + 105 CD . GLU A 14 ? 0.39996 0.33700 0.27282 0.02367 0.01815 -0.03587 + 106 OE1 . GLU A 14 ? 0.51934 0.45158 0.37696 0.03319 0.02008 -0.04659 + 107 OE2 . GLU A 14 ? 0.42882 0.36902 0.29794 0.01886 0.01302 -0.03086 + 108 N . GLY A 15 ? 0.40444 0.29075 0.32595 0.01336 -0.00840 -0.03735 + 109 CA . GLY A 15 ? 0.38262 0.24200 0.30216 0.01713 -0.02024 -0.04374 + 110 C . GLY A 15 ? 0.43622 0.29387 0.37006 0.01538 -0.01983 -0.03561 + 111 O . GLY A 15 ? 0.41480 0.24666 0.34636 0.01884 -0.03160 -0.03940 + 112 N . CYS A 16 ? 0.37347 0.25457 0.31955 0.01083 -0.00850 -0.02494 + 113 CA . CYS A 16 ? 0.34871 0.22946 0.30600 0.00915 -0.00855 -0.01712 + 114 C . CYS A 16 ? 0.35058 0.24880 0.31596 0.02059 0.00239 -0.01939 + 115 O . CYS A 16 ? 0.39604 0.29413 0.37050 0.02091 0.00087 -0.01422 + 116 CB . CYS A 16 ? 0.35728 0.25029 0.32130 -0.00572 -0.00640 -0.00308 + 117 SG . CYS A 16 ? 0.42108 0.30581 0.38266 -0.02329 -0.01782 0.00366 + 118 N . MET A 17 ? 0.39274 0.30738 0.35500 0.02847 0.01271 -0.02571 + 119 CA . MET A 17 ? 0.31844 0.25559 0.29105 0.03507 0.02378 -0.02523 + 120 C . MET A 17 ? 0.34172 0.27829 0.31789 0.05156 0.02221 -0.03638 + 121 O . MET A 17 ? 0.36520 0.29445 0.32938 0.06213 0.02068 -0.04828 + 122 CB . MET A 17 ? 0.29961 0.25637 0.26665 0.03336 0.03586 -0.02383 + 123 CG . MET A 17 ? 0.30843 0.26563 0.27170 0.02117 0.03637 -0.01435 + 124 SD . MET A 17 ? 0.33423 0.29132 0.30939 0.01226 0.03363 -0.00343 + 125 CE . MET A 17 ? 0.25100 0.22478 0.23906 0.01556 0.04069 -0.00169 + 126 N . VAL A 18 ? 0.29969 0.24458 0.29161 0.05536 0.02167 -0.03354 + 127 CA . VAL A 18 ? 0.35033 0.30191 0.35060 0.07361 0.02056 -0.04389 + 128 C . VAL A 18 ? 0.30458 0.29350 0.32456 0.07452 0.03216 -0.03955 + 129 O . VAL A 18 ? 0.27537 0.27620 0.29976 0.06004 0.03807 -0.02844 + 130 CB . VAL A 18 ? 0.33264 0.25552 0.33463 0.07873 0.00369 -0.04474 + 131 CG1 . VAL A 18 ? 0.35575 0.24030 0.33870 0.07386 -0.00952 -0.04709 + 132 CG2 . VAL A 18 ? 0.31464 0.23984 0.32758 0.06669 0.00065 -0.03078 + 133 N . GLN A 19 ? 0.33818 0.34594 0.37052 0.09178 0.03430 -0.04860 + 134 CA . GLN A 19 ? 0.36852 0.41705 0.42431 0.09226 0.04395 -0.04442 + 135 C . GLN A 19 ? 0.41751 0.46425 0.49150 0.09910 0.03202 -0.04349 + 136 O . GLN A 19 ? 0.41574 0.44400 0.48768 0.11619 0.02092 -0.05326 + 137 CB . GLN A 19 ? 0.31095 0.39435 0.37078 0.10732 0.05753 -0.05468 + 138 CG . GLN A 19 ? 0.36228 0.49355 0.45188 0.10933 0.06600 -0.05094 + 139 CD . GLN A 19 ? 0.39398 0.56419 0.48956 0.12900 0.07903 -0.06302 + 140 OE1 . GLN A 19 ? 0.49027 0.68393 0.57735 0.12367 0.09461 -0.06095 + 141 NE2 . GLN A 19 ? 0.57169 0.74944 0.68040 0.15325 0.07248 -0.07579 + 142 N . VAL A 20 ? 0.27474 0.33719 0.36432 0.08626 0.03221 -0.03206 + 143 CA . VAL A 20 ? 0.32391 0.38535 0.42947 0.09076 0.01952 -0.02954 + 144 C . VAL A 20 ? 0.36421 0.47414 0.49937 0.09224 0.02650 -0.02783 + 145 O . VAL A 20 ? 0.32010 0.44973 0.46138 0.07485 0.03472 -0.01843 + 146 CB . VAL A 20 ? 0.26800 0.30216 0.36341 0.07376 0.00995 -0.01762 + 147 CG1 . VAL A 20 ? 0.31185 0.33982 0.41813 0.08017 -0.00535 -0.01545 + 148 CG2 . VAL A 20 ? 0.27597 0.27219 0.34540 0.06838 0.00609 -0.01709 + 149 N . THR A 21 ? 0.31882 0.44777 0.47287 0.11282 0.02187 -0.03667 + 150 CA . THR A 21 ? 0.27139 0.45338 0.45912 0.11574 0.02719 -0.03538 + 151 C . THR A 21 ? 0.41920 0.59762 0.62369 0.12380 0.00884 -0.03431 + 152 O . THR A 21 ? 0.40999 0.55894 0.60605 0.14198 -0.00472 -0.04197 + 153 CB . THR A 21 ? 0.28308 0.50490 0.48248 0.13661 0.04061 -0.04815 + 154 OG1 . THR A 21 ? 0.34909 0.57126 0.52811 0.12845 0.05659 -0.04825 + 155 CG2 . THR A 21 ? 0.27420 0.56045 0.51285 0.13691 0.04782 -0.04478 + 156 N . CYS A 22 ? 0.30681 0.51162 0.53286 0.10946 0.00634 -0.02428 + 157 CA . CYS A 22 ? 0.37037 0.57865 0.61467 0.11596 -0.01176 -0.02243 + 158 C . CYS A 22 ? 0.38340 0.65646 0.66874 0.11454 -0.00623 -0.02050 + 159 O . CYS A 22 ? 0.40176 0.69116 0.69691 0.09105 -0.00501 -0.00933 + 160 CB . CYS A 22 ? 0.36658 0.53628 0.59202 0.09711 -0.02479 -0.01121 + 161 SG . CYS A 22 ? 0.52317 0.69207 0.76447 0.10558 -0.04928 -0.00855 + 162 N . GLY A 23 ? 0.39666 0.70706 0.70615 0.13995 -0.00375 -0.03167 + 163 CA . GLY A 23 ? 0.31686 0.69880 0.66970 0.14016 0.00345 -0.03013 + 164 C . GLY A 23 ? 0.37419 0.79410 0.73133 0.12363 0.02762 -0.02508 + 165 O . GLY A 23 ? 0.43637 0.86610 0.78340 0.13757 0.04336 -0.03439 + 166 N . THR A 24 ? 0.36804 0.80586 0.73691 0.09335 0.02929 -0.01004 + 167 CA . THR A 24 ? 0.39832 0.87170 0.77193 0.07339 0.04992 -0.00136 + 168 C . THR A 24 ? 0.45358 0.87556 0.78685 0.05204 0.05447 0.00623 + 169 O . THR A 24 ? 0.44711 0.88808 0.77534 0.03799 0.07136 0.01293 + 170 CB . THR A 24 ? 0.39179 0.91869 0.80527 0.05105 0.04768 0.01188 + 171 OG1 . THR A 24 ? 0.49902 1.05253 0.91244 0.02664 0.06597 0.02387 + 172 CG2 . THR A 24 ? 0.50648 0.99375 0.91402 0.03232 0.02486 0.02025 + 173 N . THR A 25 ? 0.39062 0.75069 0.69504 0.04988 0.04002 0.00586 + 174 CA . THR A 25 ? 0.42149 0.73540 0.69036 0.03174 0.04249 0.01239 + 175 C . THR A 25 ? 0.41531 0.69167 0.65262 0.04811 0.04684 0.00217 + 176 O . THR A 25 ? 0.36360 0.61650 0.59499 0.06682 0.03632 -0.00687 + 177 CB . THR A 25 ? 0.35458 0.63006 0.61251 0.01689 0.02436 0.01933 + 178 OG1 . THR A 25 ? 0.47657 0.78205 0.75981 -0.00276 0.01917 0.02941 + 179 CG2 . THR A 25 ? 0.30161 0.52830 0.52159 0.00493 0.02621 0.02295 + 180 N . THR A 26 ? 0.32457 0.59383 0.54106 0.04003 0.06052 0.00439 + 181 CA . THR A 26 ? 0.38289 0.61577 0.56835 0.05134 0.06330 -0.00415 + 182 C . THR A 26 ? 0.31174 0.50872 0.46960 0.03225 0.06363 0.00440 + 183 O . THR A 26 ? 0.31482 0.52459 0.47284 0.01435 0.07085 0.01458 + 184 CB . THR A 26 ? 0.37657 0.63858 0.56113 0.06671 0.07942 -0.01345 + 185 OG1 . THR A 26 ? 0.48998 0.71311 0.64133 0.07288 0.08039 -0.02041 + 186 CG2 . THR A 26 ? 0.42142 0.72689 0.61608 0.05047 0.09604 -0.00302 + 187 N . LEU A 27 ? 0.23474 0.38757 0.36961 0.03598 0.05489 0.00091 + 188 CA . LEU A 27 ? 0.31007 0.43117 0.41928 0.02273 0.05502 0.00666 + 189 C . LEU A 27 ? 0.29546 0.38586 0.38301 0.03336 0.05238 -0.00138 + 190 O . LEU A 27 ? 0.32732 0.41831 0.41709 0.04993 0.05078 -0.01143 + 191 CB . LEU A 27 ? 0.21927 0.32207 0.32709 0.00916 0.04387 0.01490 + 192 CG . LEU A 27 ? 0.24706 0.34188 0.36422 0.01446 0.02970 0.01371 + 193 CD1 . LEU A 27 ? 0.26405 0.32871 0.36520 0.02550 0.02301 0.00828 + 194 CD2 . LEU A 27 ? 0.22986 0.31220 0.34315 -0.00031 0.02073 0.02153 + 195 N . ASN A 28 ? 0.27086 0.33426 0.33784 0.02408 0.05055 0.00275 + 196 CA . ASN A 28 ? 0.38220 0.41958 0.43011 0.02952 0.04760 -0.00271 + 197 C . ASN A 28 ? 0.27700 0.28889 0.32070 0.02827 0.03507 -0.00063 + 198 O . ASN A 28 ? 0.27639 0.28631 0.32397 0.02085 0.03017 0.00604 + 199 CB . ASN A 28 ? 0.35283 0.38191 0.38248 0.02079 0.05334 0.00094 + 200 CG . ASN A 28 ? 0.29823 0.35054 0.32774 0.01866 0.06549 0.00250 + 201 OD1 . ASN A 28 ? 0.35416 0.41576 0.37821 0.02811 0.07183 -0.00489 + 202 ND2 . ASN A 28 ? 0.24035 0.30042 0.27330 0.00574 0.06803 0.01245 + 203 N . GLY A 29 ? 0.27699 0.26830 0.31057 0.03469 0.02915 -0.00600 + 204 CA . GLY A 29 ? 0.30941 0.27662 0.33637 0.03092 0.01786 -0.00171 + 205 C . GLY A 29 ? 0.36513 0.31316 0.37577 0.02582 0.01579 -0.00179 + 206 O . GLY A 29 ? 0.32204 0.27014 0.32596 0.02942 0.01970 -0.00834 + 207 N . LEU A 30 ? 0.31754 0.25164 0.32173 0.01677 0.00933 0.00606 + 208 CA . LEU A 30 ? 0.36408 0.28544 0.35690 0.00866 0.00643 0.00863 + 209 C . LEU A 30 ? 0.29821 0.19434 0.28662 0.00810 -0.00686 0.00983 + 210 O . LEU A 30 ? 0.32107 0.20928 0.30938 0.00467 -0.01337 0.01748 + 211 CB . LEU A 30 ? 0.25227 0.18175 0.24115 -0.00193 0.01014 0.01769 + 212 CG . LEU A 30 ? 0.30088 0.22895 0.28295 -0.01073 0.00936 0.02100 + 213 CD1 . LEU A 30 ? 0.28773 0.22003 0.26740 -0.00727 0.01332 0.01354 + 214 CD2 . LEU A 30 ? 0.24750 0.18943 0.22709 -0.01702 0.01414 0.02853 + 215 N . TRP A 31 ? 0.37257 0.25294 0.35461 0.01092 -0.01250 0.00268 + 216 CA . TRP A 31 ? 0.33660 0.18515 0.31205 0.01115 -0.02831 0.00243 + 217 C . TRP A 31 ? 0.36930 0.20616 0.33673 -0.00702 -0.03461 0.01147 + 218 O . TRP A 31 ? 0.41239 0.24630 0.37490 -0.01027 -0.03583 0.00633 + 219 CB . TRP A 31 ? 0.37660 0.21174 0.34842 0.02783 -0.03306 -0.01334 + 220 CG . TRP A 31 ? 0.43473 0.23006 0.39763 0.03181 -0.05232 -0.01597 + 221 CD1 . TRP A 31 ? 0.41401 0.18690 0.37449 0.02446 -0.06504 -0.00465 + 222 CD2 . TRP A 31 ? 0.44319 0.21235 0.39492 0.04461 -0.06274 -0.03100 + 223 NE1 . TRP A 31 ? 0.45703 0.18833 0.40612 0.03111 -0.08400 -0.01073 + 224 CE2 . TRP A 31 ? 0.46831 0.19587 0.41179 0.04447 -0.08328 -0.02815 + 225 CE3 . TRP A 31 ? 0.43671 0.21154 0.38154 0.05677 -0.05755 -0.04685 + 226 CZ2 . TRP A 31 ? 0.51314 0.20158 0.44214 0.05708 -0.10006 -0.04203 + 227 CZ3 . TRP A 31 ? 0.55195 0.29158 0.48172 0.07005 -0.07271 -0.06152 + 228 CH2 . TRP A 31 ? 0.51809 0.21345 0.44031 0.07060 -0.09441 -0.05972 + 229 N . LEU A 32 ? 0.34990 0.18275 0.31604 -0.01949 -0.03883 0.02554 + 230 CA . LEU A 32 ? 0.36115 0.18905 0.32246 -0.03933 -0.04425 0.03744 + 231 C . LEU A 32 ? 0.42988 0.22445 0.38282 -0.04673 -0.06075 0.04697 + 232 O . LEU A 32 ? 0.43819 0.22926 0.38980 -0.04282 -0.06233 0.05273 + 233 CB . LEU A 32 ? 0.42961 0.29072 0.39508 -0.04880 -0.03130 0.04776 + 234 CG . LEU A 32 ? 0.31275 0.20308 0.28428 -0.04160 -0.01682 0.04039 + 235 CD1 . LEU A 32 ? 0.31328 0.22941 0.28588 -0.04555 -0.00668 0.04864 + 236 CD2 . LEU A 32 ? 0.37072 0.26511 0.34294 -0.04627 -0.01793 0.03591 + 237 N . ASP A 33 ? 0.47720 0.24491 0.42313 -0.05813 -0.07491 0.04914 + 238 CA . ASP A 33 ? 0.52555 0.25111 0.46011 -0.06588 -0.09483 0.05803 + 239 C . ASP A 33 ? 0.58242 0.28527 0.51447 -0.04162 -0.10205 0.04627 + 240 O . ASP A 33 ? 0.51564 0.22082 0.45119 -0.02210 -0.09880 0.02781 + 241 CB . ASP A 33 ? 0.53814 0.27447 0.47003 -0.08680 -0.09312 0.08045 + 242 CG . ASP A 33 ? 0.62262 0.38937 0.56087 -0.10881 -0.08510 0.09073 + 243 OD1 . ASP A 33 ? 0.66802 0.41970 0.60591 -0.12032 -0.09584 0.08962 + 244 OD2 . ASP A 33 ? 0.68554 0.49210 0.62935 -0.11332 -0.06901 0.09875 + 245 N . ASP A 34 ? 0.52561 0.20932 0.45178 -0.04104 -0.11174 0.05618 + 246 CA . ASP A 34 ? 0.61637 0.28249 0.54320 -0.01640 -0.12002 0.04519 + 247 C . ASP A 34 ? 0.58182 0.28402 0.52084 -0.00584 -0.10607 0.04523 + 248 O . ASP A 34 ? 0.59097 0.28164 0.53035 0.00683 -0.11525 0.04543 + 249 CB . ASP A 34 ? 0.57785 0.19281 0.48887 -0.02012 -0.14467 0.05522 + 250 CG . ASP A 34 ? 0.74503 0.36996 0.64955 -0.04197 -0.14315 0.07840 + 251 OD1 . ASP A 34 ? 0.68390 0.34413 0.59377 -0.05365 -0.12631 0.08715 + 252 OD2 . ASP A 34 ? 0.60827 0.21133 0.50186 -0.04588 -0.15717 0.08604 + 253 N . VAL A 35 ? 0.48233 0.22582 0.43055 -0.01139 -0.08628 0.04560 + 254 CA . VAL A 35 ? 0.41636 0.19110 0.37415 -0.00488 -0.07473 0.04622 + 255 C . VAL A 35 ? 0.41929 0.22641 0.39028 0.00422 -0.05813 0.03304 + 256 O . VAL A 35 ? 0.40340 0.21903 0.37333 -0.00245 -0.05059 0.03023 + 257 CB . VAL A 35 ? 0.42659 0.21557 0.37683 -0.02278 -0.06887 0.06304 + 258 CG1 . VAL A 35 ? 0.39579 0.21313 0.35322 -0.01554 -0.05886 0.06120 + 259 CG2 . VAL A 35 ? 0.48696 0.24481 0.42141 -0.03364 -0.08492 0.07886 + 260 N . VAL A 36 ? 0.36386 0.18944 0.34733 0.01839 -0.05359 0.02610 + 261 CA . VAL A 36 ? 0.40106 0.25868 0.39662 0.02427 -0.03799 0.01711 + 262 C . VAL A 36 ? 0.36200 0.24208 0.36228 0.01854 -0.03085 0.02400 + 263 O . VAL A 36 ? 0.34639 0.22511 0.34985 0.02204 -0.03828 0.02777 + 264 CB . VAL A 36 ? 0.43926 0.30404 0.44709 0.04441 -0.03825 0.00303 + 265 CG1 . VAL A 36 ? 0.31864 0.21911 0.33824 0.04676 -0.02152 -0.00256 + 266 CG2 . VAL A 36 ? 0.36565 0.20368 0.36396 0.05258 -0.04674 -0.00660 + 267 N . TYR A 37 ? 0.37008 0.26786 0.36895 0.01055 -0.01857 0.02513 + 268 CA . TYR A 37 ? 0.29639 0.21079 0.29602 0.00583 -0.01287 0.02958 + 269 C . TYR A 37 ? 0.30231 0.23806 0.31501 0.01115 -0.00416 0.02248 + 270 O . TYR A 37 ? 0.30747 0.24978 0.32149 0.01279 0.00357 0.01704 + 271 CB . TYR A 37 ? 0.28274 0.20057 0.27013 -0.00525 -0.00667 0.03578 + 272 CG . TYR A 37 ? 0.35153 0.25515 0.32717 -0.01445 -0.01284 0.04521 + 273 CD1 . TYR A 37 ? 0.33256 0.22502 0.30634 -0.01908 -0.01573 0.04525 + 274 CD2 . TYR A 37 ? 0.37731 0.27903 0.34223 -0.02010 -0.01634 0.05489 + 275 CE1 . TYR A 37 ? 0.31344 0.19386 0.27774 -0.03143 -0.02223 0.05629 + 276 CE2 . TYR A 37 ? 0.36630 0.25820 0.31982 -0.03125 -0.02093 0.06625 + 277 CZ . TYR A 37 ? 0.40156 0.28322 0.35616 -0.03810 -0.02395 0.06773 + 278 OH . TYR A 37 ? 0.44486 0.31752 0.38932 -0.05297 -0.02944 0.08139 + 279 N . CYS A 38 ? 0.30868 0.25523 0.32998 0.01228 -0.00633 0.02359 + 280 CA . CYS A 38 ? 0.29252 0.26085 0.32756 0.01312 0.00068 0.01992 + 281 C . CYS A 38 ? 0.26187 0.23452 0.29780 0.00716 -0.00399 0.02432 + 282 O . CYS A 38 ? 0.28545 0.24655 0.31297 0.00621 -0.01306 0.02847 + 283 CB . CYS A 38 ? 0.24337 0.22637 0.29720 0.02459 0.00052 0.01321 + 284 SG . CYS A 38 ? 0.30054 0.28443 0.36807 0.03352 -0.01424 0.01377 + 285 N . PRO A 39 ? 0.28944 0.27629 0.33278 0.00201 0.00089 0.02403 + 286 CA . PRO A 39 ? 0.32851 0.31632 0.37272 -0.00430 -0.00677 0.02704 + 287 C . PRO A 39 ? 0.27826 0.27663 0.33997 0.00027 -0.01725 0.02707 + 288 O . PRO A 39 ? 0.28837 0.30420 0.36977 0.00796 -0.01560 0.02388 + 289 CB . PRO A 39 ? 0.26159 0.26093 0.31223 -0.01229 -0.00037 0.02762 + 290 CG . PRO A 39 ? 0.22397 0.22179 0.26699 -0.01042 0.01115 0.02594 + 291 CD . PRO A 39 ? 0.27351 0.27148 0.31984 -0.00032 0.01213 0.02218 + 292 N . ARG A 40 ? 0.26537 0.25407 0.31882 -0.00285 -0.02880 0.02988 + 293 CA . ARG A 40 ? 0.28165 0.27745 0.34883 0.00243 -0.04181 0.03055 + 294 C . ARG A 40 ? 0.32934 0.35471 0.42605 -0.00066 -0.04438 0.02960 + 295 O . ARG A 40 ? 0.26343 0.30367 0.37947 0.00662 -0.05386 0.02895 + 296 CB . ARG A 40 ? 0.29106 0.26723 0.33658 -0.00019 -0.05433 0.03419 + 297 CG . ARG A 40 ? 0.28326 0.25677 0.32087 -0.01002 -0.05944 0.03383 + 298 CD . ARG A 40 ? 0.30308 0.25888 0.31743 -0.00969 -0.07311 0.03586 + 299 NE . ARG A 40 ? 0.31518 0.26093 0.31399 -0.01714 -0.07879 0.03311 + 300 CZ . ARG A 40 ? 0.34959 0.27968 0.32404 -0.01689 -0.09094 0.03271 + 301 NH1 . ARG A 40 ? 0.35114 0.27516 0.31360 -0.01119 -0.09818 0.03699 + 302 NH2 . ARG A 40 ? 0.35344 0.27096 0.31234 -0.02223 -0.09719 0.02789 + 303 N . HIS A 41 ? 0.30715 0.34264 0.40876 -0.01166 -0.03707 0.03045 + 304 CA . HIS A 41 ? 0.25445 0.32175 0.38572 -0.01881 -0.03929 0.03217 + 305 C . HIS A 41 ? 0.28595 0.38753 0.44381 -0.01014 -0.02795 0.02960 + 306 O . HIS A 41 ? 0.25759 0.39478 0.44350 -0.01633 -0.02635 0.03196 + 307 CB . HIS A 41 ? 0.24952 0.31148 0.37430 -0.03632 -0.03780 0.03609 + 308 CG . HIS A 41 ? 0.24720 0.30707 0.36339 -0.03904 -0.02167 0.03687 + 309 ND1 . HIS A 41 ? 0.33843 0.36730 0.42464 -0.03894 -0.01805 0.03579 + 310 CD2 . HIS A 41 ? 0.23485 0.32172 0.36766 -0.04156 -0.00869 0.03888 + 311 CE1 . HIS A 41 ? 0.25948 0.29360 0.34421 -0.04120 -0.00519 0.03719 + 312 NE2 . HIS A 41 ? 0.26237 0.33040 0.37313 -0.04329 0.00107 0.03933 + 313 N . VAL A 42 ? 0.26586 0.35853 0.41499 0.00378 -0.02051 0.02466 + 314 CA . VAL A 42 ? 0.26632 0.38828 0.43714 0.01756 -0.01250 0.01904 + 315 C . VAL A 42 ? 0.27846 0.42422 0.47639 0.02859 -0.02451 0.01688 + 316 O . VAL A 42 ? 0.28055 0.46556 0.50598 0.03837 -0.01845 0.01271 + 317 CB . VAL A 42 ? 0.26097 0.35880 0.41196 0.03043 -0.00700 0.01294 + 318 CG1 . VAL A 42 ? 0.24544 0.31109 0.38170 0.03812 -0.02147 0.01288 + 319 CG2 . VAL A 42 ? 0.31976 0.44490 0.48716 0.04604 0.00266 0.00461 + 320 N . ILE A 43 ? 0.32986 0.45503 0.52022 0.02848 -0.04168 0.01951 + 321 CA . ILE A 43 ? 0.32919 0.47479 0.54417 0.03969 -0.05624 0.01801 + 322 C . ILE A 43 ? 0.29085 0.47318 0.53447 0.02642 -0.06173 0.02255 + 323 O . ILE A 43 ? 0.27825 0.48550 0.54778 0.03479 -0.07455 0.02160 + 324 CB . ILE A 43 ? 0.30494 0.41250 0.49754 0.04495 -0.07443 0.02031 + 325 CG1 . ILE A 43 ? 0.27494 0.36422 0.44892 0.02680 -0.08293 0.02690 + 326 CG2 . ILE A 43 ? 0.27862 0.34798 0.44224 0.05305 -0.07058 0.01858 + 327 CD1 . ILE A 43 ? 0.29522 0.35127 0.44430 0.03067 -0.09999 0.03044 + 328 N . CYS A 44 ? 0.24383 0.42923 0.48388 0.00561 -0.05432 0.02789 + 329 CA . CYS A 44 ? 0.28206 0.49599 0.54640 -0.01197 -0.06212 0.03387 + 330 C . CYS A 44 ? 0.31798 0.58960 0.62072 -0.01432 -0.04871 0.03535 + 331 O . CYS A 44 ? 0.46460 0.74475 0.76340 -0.01177 -0.02956 0.03401 + 332 CB . CYS A 44 ? 0.26462 0.44759 0.50341 -0.03413 -0.06385 0.03940 + 333 SG . CYS A 44 ? 0.37420 0.50205 0.57219 -0.03408 -0.08153 0.03810 + 334 N . THR A 45 ? 0.43656 0.75061 0.77634 -0.01970 -0.05902 0.03857 + 335 CA . THR A 45 ? 0.46928 0.84453 0.84759 -0.02950 -0.04674 0.04359 + 336 C . THR A 45 ? 0.41254 0.77955 0.78397 -0.06233 -0.04643 0.05521 + 337 O . THR A 45 ? 0.46314 0.77727 0.80078 -0.07349 -0.05671 0.05683 + 338 CB . THR A 45 ? 0.39533 0.82539 0.82039 -0.02197 -0.05850 0.04282 + 339 OG1 . THR A 45 ? 0.45738 0.87828 0.88721 -0.04180 -0.08117 0.04937 + 340 CG2 . THR A 45 ? 0.25790 0.67924 0.68165 0.01153 -0.06572 0.03127 + 341 N . SER A 46 ? 0.57382 0.99332 0.97632 -0.07776 -0.03484 0.06365 + 342 CA . SER A 46 ? 0.49950 0.90833 0.89489 -0.11097 -0.03605 0.07667 + 343 C . SER A 46 ? 0.48506 0.87230 0.88151 -0.12958 -0.06328 0.08070 + 344 O . SER A 46 ? 0.48234 0.81965 0.84756 -0.14748 -0.07235 0.08472 + 345 CB . SER A 46 ? 0.52873 1.00444 0.96033 -0.12606 -0.01917 0.08749 + 346 OG . SER A 46 ? 0.63566 1.13053 1.06203 -0.10657 0.00562 0.08194 + 347 N . GLU A 47 ? 0.45055 0.87288 0.88080 -0.12371 -0.07820 0.07846 + 348 CA . GLU A 47 ? 0.42067 0.82383 0.85156 -0.14073 -0.10643 0.08125 + 349 C . GLU A 47 ? 0.44438 0.78075 0.83033 -0.12622 -0.12155 0.07146 + 350 O . GLU A 47 ? 0.46334 0.76201 0.82912 -0.14159 -0.14221 0.07252 + 351 CB . GLU A 47 ? 0.41668 0.88411 0.90068 -0.13958 -0.11863 0.08264 + 352 CG . GLU A 47 ? 0.59505 1.08151 1.09141 -0.10324 -0.11819 0.07110 + 353 CD . GLU A 47 ? 0.72103 1.27613 1.25578 -0.08733 -0.09505 0.06958 + 354 OE1 . GLU A 47 ? 0.71818 1.29511 1.25719 -0.10307 -0.07502 0.07492 + 355 OE2 . GLU A 47 ? 0.64082 1.21517 1.18955 -0.05607 -0.09582 0.05950 + 356 N . ASP A 48 ? 0.47301 0.79377 0.84139 -0.09750 -0.11226 0.06214 + 357 CA . ASP A 48 ? 0.44850 0.71154 0.77490 -0.08510 -0.12500 0.05510 + 358 C . ASP A 48 ? 0.46521 0.67120 0.74550 -0.09686 -0.12319 0.05547 + 359 O . ASP A 48 ? 0.48409 0.64620 0.73112 -0.09542 -0.13820 0.05152 + 360 CB . ASP A 48 ? 0.43751 0.69533 0.75525 -0.05536 -0.11512 0.04742 + 361 CG . ASP A 48 ? 0.50040 0.79608 0.85218 -0.03778 -0.12622 0.04434 + 362 OD1 . ASP A 48 ? 0.52791 0.83185 0.89287 -0.04491 -0.14848 0.04639 + 363 OD2 . ASP A 48 ? 0.53292 0.84811 0.89693 -0.01565 -0.11441 0.03905 + 364 N . MET A 49 ? 0.38290 0.58953 0.65927 -0.10721 -0.10551 0.05990 + 365 CA . MET A 49 ? 0.49073 0.64351 0.72328 -0.11318 -0.10306 0.05899 + 366 C . MET A 49 ? 0.39727 0.51885 0.61459 -0.13418 -0.12439 0.06137 + 367 O . MET A 49 ? 0.34992 0.42148 0.52664 -0.13390 -0.12719 0.05744 + 368 CB . MET A 49 ? 0.33149 0.49295 0.56359 -0.11818 -0.08066 0.06384 + 369 CG . MET A 49 ? 0.43977 0.63051 0.68467 -0.09743 -0.06068 0.05989 + 370 SD . MET A 49 ? 0.59111 0.77232 0.81629 -0.09811 -0.03667 0.06228 + 371 CE . MET A 49 ? 0.57071 0.81223 0.83057 -0.08217 -0.01754 0.05990 + 372 N . LEU A 50 ? 0.34890 0.49845 0.59731 -0.15136 -0.14073 0.06681 + 373 CA . LEU A 50 ? 0.37884 0.49431 0.61137 -0.17299 -0.16420 0.06845 + 374 C . LEU A 50 ? 0.45574 0.52509 0.64995 -0.15990 -0.18241 0.05739 + 375 O . LEU A 50 ? 0.44417 0.46110 0.59782 -0.16357 -0.19154 0.05258 + 376 CB . LEU A 50 ? 0.39086 0.55198 0.66957 -0.19645 -0.17873 0.07775 + 377 CG . LEU A 50 ? 0.50510 0.70047 0.81214 -0.22092 -0.16650 0.09180 + 378 CD1 . LEU A 50 ? 0.41452 0.55343 0.68087 -0.23425 -0.16545 0.09479 + 379 CD2 . LEU A 50 ? 0.43974 0.69149 0.77714 -0.20808 -0.13802 0.09515 + 380 N . ASN A 51 ? 0.42524 0.51297 0.62963 -0.14332 -0.18833 0.05312 + 381 CA . ASN A 51 ? 0.50797 0.55658 0.67439 -0.13001 -0.20407 0.04422 + 382 C . ASN A 51 ? 0.40650 0.47057 0.57597 -0.10502 -0.19488 0.04177 + 383 O . ASN A 51 ? 0.41767 0.50156 0.60421 -0.09844 -0.20943 0.04163 + 384 CB . ASN A 51 ? 0.54104 0.58718 0.71339 -0.14414 -0.23509 0.04354 + 385 CG . ASN A 51 ? 0.66576 0.66803 0.79153 -0.13137 -0.25184 0.03405 + 386 OD1 . ASN A 51 ? 0.66658 0.63561 0.75179 -0.11600 -0.24007 0.02845 + 387 ND2 . ASN A 51 ? 0.59130 0.59610 0.72250 -0.13806 -0.27953 0.03256 + 388 N . PRO A 52 ? 0.39696 0.44994 0.54919 -0.09090 -0.17267 0.04016 + 389 CA . PRO A 52 ? 0.43689 0.50400 0.59536 -0.06950 -0.16394 0.03924 + 390 C . PRO A 52 ? 0.46673 0.50056 0.58811 -0.05704 -0.17604 0.03571 + 391 O . PRO A 52 ? 0.51079 0.50639 0.59072 -0.05779 -0.17689 0.03220 + 392 CB . PRO A 52 ? 0.37209 0.43539 0.52293 -0.06337 -0.13789 0.03918 + 393 CG . PRO A 52 ? 0.34124 0.37021 0.46169 -0.07514 -0.13596 0.03798 + 394 CD . PRO A 52 ? 0.46089 0.48948 0.59032 -0.09472 -0.15589 0.03973 + 395 N . ASN A 53 ? 0.38862 0.43838 0.52430 -0.04461 -0.18564 0.03691 + 396 CA . ASN A 53 ? 0.44270 0.46372 0.54370 -0.03134 -0.19422 0.03659 + 397 C . ASN A 53 ? 0.42799 0.45080 0.53074 -0.01578 -0.17737 0.03840 + 398 O . ASN A 53 ? 0.39760 0.44181 0.52654 -0.00394 -0.18137 0.03967 + 399 CB . ASN A 53 ? 0.41003 0.44080 0.52138 -0.02866 -0.22065 0.03771 + 400 CG . ASN A 53 ? 0.48238 0.47883 0.55000 -0.01822 -0.23177 0.03906 + 401 OD1 . ASN A 53 ? 0.53165 0.50938 0.57566 -0.00856 -0.21879 0.04161 + 402 ND2 . ASN A 53 ? 0.54024 0.52894 0.59605 -0.02157 -0.25672 0.03826 + 403 N . TYR A 54 ? 0.36454 0.36381 0.43897 -0.01520 -0.15995 0.03787 + 404 CA . TYR A 54 ? 0.35796 0.35816 0.43559 -0.00425 -0.14357 0.03911 + 405 C . TYR A 54 ? 0.39795 0.38509 0.46475 0.00922 -0.15379 0.04310 + 406 O . TYR A 54 ? 0.41850 0.41287 0.50122 0.02053 -0.14872 0.04325 + 407 CB . TYR A 54 ? 0.34089 0.31971 0.39029 -0.00806 -0.12565 0.03829 + 408 CG . TYR A 54 ? 0.35752 0.34895 0.42133 -0.01801 -0.11304 0.03547 + 409 CD1 . TYR A 54 ? 0.30175 0.31667 0.39273 -0.01543 -0.09884 0.03503 + 410 CD2 . TYR A 54 ? 0.33433 0.31151 0.38151 -0.02932 -0.11652 0.03324 + 411 CE1 . TYR A 54 ? 0.29003 0.31566 0.39096 -0.02557 -0.08754 0.03455 + 412 CE2 . TYR A 54 ? 0.32416 0.30782 0.38180 -0.03934 -0.10697 0.03256 + 413 CZ . TYR A 54 ? 0.30150 0.31040 0.38602 -0.03832 -0.09211 0.03430 + 414 OH . TYR A 54 ? 0.30920 0.32416 0.40128 -0.04927 -0.08274 0.03564 + 415 N . GLU A 55 ? 0.40466 0.36989 0.44173 0.00865 -0.16924 0.04636 + 416 CA . GLU A 55 ? 0.41295 0.36305 0.43746 0.01987 -0.18171 0.05259 + 417 C . GLU A 55 ? 0.45593 0.43123 0.51981 0.03113 -0.19572 0.05144 + 418 O . GLU A 55 ? 0.43944 0.41070 0.51089 0.04472 -0.19698 0.05331 + 419 CB . GLU A 55 ? 0.51730 0.44253 0.50070 0.01632 -0.19632 0.05681 + 420 CG . GLU A 55 ? 0.58587 0.49260 0.53119 0.00779 -0.18287 0.05572 + 421 CD . GLU A 55 ? 0.72174 0.63435 0.66908 -0.00170 -0.18447 0.04699 + 422 OE1 . GLU A 55 ? 0.79797 0.70617 0.73568 -0.00433 -0.20405 0.04486 + 423 OE2 . GLU A 55 ? 0.53247 0.45134 0.48964 -0.00685 -0.16810 0.04246 + 424 N . ASP A 56 ? 0.41067 0.41291 0.50105 0.02597 -0.20727 0.04795 + 425 CA . ASP A 56 ? 0.42184 0.45796 0.55537 0.03722 -0.22023 0.04633 + 426 C . ASP A 56 ? 0.38680 0.45242 0.55627 0.04576 -0.20209 0.04160 + 427 O . ASP A 56 ? 0.38726 0.46606 0.57855 0.06443 -0.20778 0.03976 + 428 CB . ASP A 56 ? 0.44972 0.51340 0.60673 0.02566 -0.23562 0.04449 + 429 CG . ASP A 56 ? 0.49193 0.52836 0.61464 0.02106 -0.25860 0.04736 + 430 OD1 . ASP A 56 ? 0.51248 0.51268 0.59462 0.02802 -0.26219 0.05211 + 431 OD2 . ASP A 56 ? 0.61456 0.66596 0.74973 0.00933 -0.27366 0.04536 + 432 N . LEU A 57 ? 0.35887 0.43447 0.53313 0.03380 -0.18121 0.03897 + 433 CA . LEU A 57 ? 0.33623 0.44180 0.54116 0.04113 -0.16303 0.03430 + 434 C . LEU A 57 ? 0.34175 0.42152 0.52951 0.05724 -0.15540 0.03284 + 435 O . LEU A 57 ? 0.34080 0.44105 0.55327 0.07398 -0.15132 0.02733 + 436 CB . LEU A 57 ? 0.31537 0.43131 0.52243 0.02317 -0.14408 0.03373 + 437 CG . LEU A 57 ? 0.31389 0.45707 0.54310 0.00471 -0.15148 0.03567 + 438 CD1 . LEU A 57 ? 0.30107 0.44151 0.52309 -0.01342 -0.13469 0.03677 + 439 CD2 . LEU A 57 ? 0.30805 0.50737 0.58937 0.01109 -0.15645 0.03460 + 440 N . LEU A 58 ? 0.35118 0.38683 0.49646 0.05245 -0.15399 0.03747 + 441 CA . LEU A 58 ? 0.36001 0.36770 0.48778 0.06370 -0.14952 0.03796 + 442 C . LEU A 58 ? 0.38887 0.38265 0.51698 0.08116 -0.17063 0.04017 + 443 O . LEU A 58 ? 0.45890 0.44041 0.58892 0.09630 -0.17073 0.03715 + 444 CB . LEU A 58 ? 0.36438 0.33561 0.44994 0.05105 -0.14173 0.04412 + 445 CG . LEU A 58 ? 0.37300 0.31595 0.44079 0.05669 -0.13590 0.04608 + 446 CD1 . LEU A 58 ? 0.39510 0.35634 0.48616 0.06431 -0.12101 0.03680 + 447 CD2 . LEU A 58 ? 0.37515 0.29343 0.40680 0.04208 -0.12694 0.05303 + 448 N . ILE A 59 ? 0.44561 0.43797 0.56985 0.08004 -0.19057 0.04502 + 449 CA . ILE A 59 ? 0.47689 0.45628 0.60197 0.09769 -0.21364 0.04785 + 450 C . ILE A 59 ? 0.45231 0.46933 0.62346 0.11885 -0.21640 0.03796 + 451 O . ILE A 59 ? 0.51147 0.51226 0.68373 0.13977 -0.22825 0.03628 + 452 CB . ILE A 59 ? 0.45942 0.43288 0.57013 0.09121 -0.23496 0.05472 + 453 CG1 . ILE A 59 ? 0.47876 0.40820 0.53595 0.07761 -0.23420 0.06509 + 454 CG2 . ILE A 59 ? 0.48807 0.46329 0.61348 0.11142 -0.26131 0.05582 + 455 CD1 . ILE A 59 ? 0.50327 0.42413 0.53766 0.07065 -0.25314 0.07086 + 456 N . ARG A 60 ? 0.42886 0.49649 0.63767 0.11425 -0.20537 0.03137 + 457 CA . ARG A 60 ? 0.42808 0.54177 0.68301 0.13452 -0.20429 0.02171 + 458 C . ARG A 60 ? 0.44874 0.55868 0.70460 0.14793 -0.18611 0.01316 + 459 O . ARG A 60 ? 0.44874 0.59471 0.73844 0.16942 -0.18438 0.00324 + 460 CB . ARG A 60 ? 0.40692 0.58016 0.70217 0.12166 -0.19727 0.01985 + 461 CG . ARG A 60 ? 0.44542 0.62464 0.74269 0.10783 -0.21769 0.02648 + 462 CD . ARG A 60 ? 0.63059 0.79203 0.92245 0.12648 -0.24601 0.02876 + 463 NE . ARG A 60 ? 0.70431 0.91837 1.04262 0.13388 -0.26273 0.02651 + 464 CZ . ARG A 60 ? 0.79098 1.02230 1.13679 0.11515 -0.27471 0.03084 + 465 NH1 . ARG A 60 ? 0.85794 1.05865 1.17030 0.09078 -0.27439 0.03619 + 466 NH2 . ARG A 60 ? 0.54896 0.82681 0.92989 0.12009 -0.28329 0.02905 + 467 N . LYS A 61 ? 0.40013 0.47018 0.62040 0.13710 -0.17329 0.01589 + 468 CA . LYS A 61 ? 0.48336 0.54633 0.70071 0.14740 -0.15750 0.00750 + 469 C . LYS A 61 ? 0.56948 0.57910 0.75935 0.16281 -0.17183 0.00786 + 470 O . LYS A 61 ? 0.50499 0.47344 0.66520 0.15560 -0.18715 0.01892 + 471 CB . LYS A 61 ? 0.49244 0.54743 0.69056 0.12517 -0.13530 0.01004 + 472 CG . LYS A 61 ? 0.43630 0.53720 0.65817 0.10910 -0.12093 0.01009 + 473 CD . LYS A 61 ? 0.41367 0.56800 0.67590 0.12368 -0.11081 0.00032 + 474 CE . LYS A 61 ? 0.29403 0.49242 0.57822 0.10374 -0.09619 0.00336 + 475 NZ . LYS A 61 ? 0.33059 0.58769 0.65415 0.11677 -0.08402 -0.00444 + 476 N . SER A 62 ? 0.49945 0.50902 0.69743 0.18377 -0.16734 -0.00414 + 477 CA . SER A 62 ? 0.53600 0.49076 0.70747 0.19821 -0.18072 -0.00578 + 478 C . SER A 62 ? 0.52823 0.46423 0.68134 0.19125 -0.16287 -0.01073 + 479 O . SER A 62 ? 0.51504 0.48354 0.67796 0.17930 -0.14045 -0.01384 + 480 CB . SER A 62 ? 0.49856 0.46365 0.68798 0.22842 -0.19136 -0.01777 + 481 OG . SER A 62 ? 0.59511 0.57088 0.79419 0.23142 -0.20789 -0.01166 + 482 N . ASN A 63 ? 0.58365 0.46455 0.70888 0.19803 -0.17491 -0.01080 + 483 CA . ASN A 63 ? 0.53062 0.39048 0.63745 0.19109 -0.16162 -0.01570 + 484 C . ASN A 63 ? 0.50374 0.40195 0.63373 0.21086 -0.14617 -0.03498 + 485 O . ASN A 63 ? 0.52918 0.44002 0.65519 0.19946 -0.12614 -0.03839 + 486 CB . ASN A 63 ? 0.62365 0.41835 0.69644 0.19108 -0.17884 -0.01180 + 487 CG . ASN A 63 ? 0.62427 0.38278 0.66846 0.16515 -0.18796 0.00963 + 488 OD1 . ASN A 63 ? 0.57027 0.34500 0.61119 0.14333 -0.17501 0.01932 + 489 ND2 . ASN A 63 ? 0.61416 0.33229 0.63497 0.16244 -0.20443 0.01637 + 490 N . HIS A 64 ? 0.53499 0.45611 0.68646 0.23774 -0.15244 -0.04686 + 491 CA . HIS A 64 ? 0.54796 0.50927 0.71767 0.25628 -0.13557 -0.06475 + 492 C . HIS A 64 ? 0.44952 0.48154 0.65515 0.25214 -0.11537 -0.06610 + 493 O . HIS A 64 ? 0.53020 0.60094 0.74905 0.26315 -0.09729 -0.07846 + 494 CB . HIS A 64 ? 0.54147 0.50809 0.71887 0.28123 -0.14517 -0.07520 + 495 CG . HIS A 64 ? 0.71566 0.70183 0.91352 0.28452 -0.15877 -0.06724 + 496 ND1 . HIS A 64 ? 0.62980 0.68349 0.86785 0.28534 -0.14955 -0.06634 + 497 CD2 . HIS A 64 ? 0.73649 0.68412 0.91939 0.28575 -0.18158 -0.05933 + 498 CE1 . HIS A 64 ? 0.59063 0.64586 0.83791 0.28779 -0.16702 -0.05893 + 499 NE2 . HIS A 64 ? 0.71715 0.70815 0.93029 0.28896 -0.18620 -0.05475 + 500 N . ASN A 65 ? 0.45673 0.50513 0.66996 0.22724 -0.11388 -0.05070 + 501 CA . ASN A 65 ? 0.38268 0.49003 0.62113 0.21087 -0.09319 -0.04737 + 502 C . ASN A 65 ? 0.45338 0.55152 0.67072 0.18681 -0.07342 -0.04297 + 503 O . ASN A 65 ? 0.47913 0.61770 0.71185 0.17040 -0.05725 -0.03840 + 504 CB . ASN A 65 ? 0.37104 0.49481 0.62402 0.19464 -0.10306 -0.03413 + 505 CG . ASN A 65 ? 0.45771 0.60614 0.73998 0.21803 -0.12123 -0.03844 + 506 OD1 . ASN A 65 ? 0.50677 0.62785 0.78043 0.21737 -0.14286 -0.03048 + 507 ND2 . ASN A 65 ? 0.38529 0.58825 0.70213 0.23987 -0.11259 -0.05102 + 508 N . PHE A 66 ? 0.41359 0.45962 0.59680 0.18357 -0.07583 -0.04348 + 509 CA . PHE A 66 ? 0.43121 0.46691 0.59408 0.16224 -0.05961 -0.03938 + 510 C . PHE A 66 ? 0.47822 0.50530 0.62965 0.17760 -0.05183 -0.05384 + 511 O . PHE A 66 ? 0.46795 0.45045 0.59988 0.19021 -0.06583 -0.06002 + 512 CB . PHE A 66 ? 0.46851 0.45570 0.60170 0.14159 -0.06873 -0.02614 + 513 CG . PHE A 66 ? 0.48665 0.48027 0.62450 0.12640 -0.07551 -0.01307 + 514 CD1 . PHE A 66 ? 0.35958 0.38087 0.50466 0.10732 -0.06270 -0.00691 + 515 CD2 . PHE A 66 ? 0.39498 0.36293 0.52642 0.13140 -0.09643 -0.00704 + 516 CE1 . PHE A 66 ? 0.35174 0.37497 0.49747 0.09445 -0.07084 0.00304 + 517 CE2 . PHE A 66 ? 0.53122 0.50396 0.66290 0.11822 -0.10354 0.00394 + 518 CZ . PHE A 66 ? 0.50153 0.50183 0.64018 0.10013 -0.09081 0.00801 + 519 N . LEU A 67 ? 0.48590 0.55307 0.64694 0.17572 -0.03090 -0.05875 + 520 CA . LEU A 67 ? 0.47797 0.54285 0.62610 0.19013 -0.02145 -0.07324 + 521 C . LEU A 67 ? 0.44516 0.48270 0.56559 0.16803 -0.01385 -0.06718 + 522 O . LEU A 67 ? 0.47562 0.53931 0.59943 0.15002 0.00193 -0.05952 + 523 CB . LEU A 67 ? 0.52277 0.65218 0.69619 0.20193 -0.00233 -0.08133 + 524 CG . LEU A 67 ? 0.57587 0.73166 0.76906 0.23734 -0.00649 -0.09803 + 525 CD1 . LEU A 67 ? 0.70788 0.81699 0.87251 0.26091 -0.01630 -0.11541 + 526 CD2 . LEU A 67 ? 0.62603 0.78630 0.84277 0.24423 -0.02453 -0.09308 + 527 N . VAL A 68 ? 0.39514 0.38005 0.48876 0.16915 -0.02646 -0.07017 + 528 CA . VAL A 68 ? 0.53231 0.49225 0.60140 0.15014 -0.02171 -0.06557 + 529 C . VAL A 68 ? 0.53027 0.47967 0.58288 0.16621 -0.01911 -0.08243 + 530 O . VAL A 68 ? 0.54886 0.47041 0.59334 0.18720 -0.03339 -0.09510 + 531 CB . VAL A 68 ? 0.55672 0.46839 0.60810 0.13420 -0.03804 -0.05388 + 532 CG1 . VAL A 68 ? 0.45208 0.34674 0.48312 0.11501 -0.03256 -0.04928 + 533 CG2 . VAL A 68 ? 0.43088 0.35318 0.49452 0.12115 -0.04094 -0.03893 + 534 N . GLN A 69 ? 0.51456 0.48310 0.55960 0.15732 -0.00257 -0.08308 + 535 CA . GLN A 69 ? 0.55983 0.52113 0.58561 0.17148 0.00102 -0.09917 + 536 C . GLN A 69 ? 0.53203 0.47398 0.53598 0.15060 0.00384 -0.09312 + 537 O . GLN A 69 ? 0.41379 0.37763 0.42268 0.13145 0.01606 -0.08039 + 538 CB . GLN A 69 ? 0.47377 0.48967 0.51262 0.18726 0.02056 -0.10839 + 539 CG . GLN A 69 ? 0.71569 0.72670 0.74224 0.21886 0.01794 -0.13156 + 540 CD . GLN A 69 ? 0.78974 0.86353 0.83057 0.23454 0.03980 -0.13947 + 541 OE1 . GLN A 69 ? 0.83175 0.93789 0.89735 0.24820 0.04138 -0.14186 + 542 NE2 . GLN A 69 ? 0.79783 0.88944 0.82248 0.22683 0.05620 -0.13947 + 543 N . ALA A 70 ? 0.55852 0.45829 0.53849 0.15475 -0.00937 -0.10254 + 544 CA . ALA A 70 ? 0.56031 0.44188 0.51998 0.13742 -0.00970 -0.09915 + 545 C . ALA A 70 ? 0.65634 0.53867 0.59578 0.15492 -0.00566 -0.11794 + 546 O . ALA A 70 ? 0.67613 0.52077 0.59708 0.16826 -0.02147 -0.13251 + 547 CB . ALA A 70 ? 0.59239 0.42501 0.54111 0.12319 -0.03046 -0.09249 + 548 N . GLY A 71 ? 0.57849 0.50161 0.51871 0.15444 0.01457 -0.11732 + 549 CA . GLY A 71 ? 0.64276 0.57538 0.56341 0.17422 0.02151 -0.13540 + 550 C . GLY A 71 ? 0.63951 0.59044 0.57031 0.20415 0.02384 -0.15091 + 551 O . GLY A 71 ? 0.71807 0.70458 0.67724 0.20662 0.03251 -0.14400 + 552 N . ASN A 72 ? 0.66704 0.59486 0.57620 0.22466 0.01451 -0.17033 + 553 CA . ASN A 72 ? 0.66149 0.60551 0.58177 0.24667 0.01380 -0.18006 + 554 C . ASN A 72 ? 0.72397 0.62812 0.65202 0.25266 -0.00935 -0.18075 + 555 O . ASN A 72 ? 0.71935 0.63055 0.65460 0.27253 -0.01374 -0.18957 + 556 CB . ASN A 72 ? 0.67755 0.61756 0.57166 0.26142 0.01380 -0.19620 + 557 CG . ASN A 72 ? 0.91187 0.78674 0.77779 0.26140 -0.01231 -0.20541 + 558 OD1 . ASN A 72 ? 0.98535 0.82462 0.84138 0.24217 -0.02363 -0.19830 + 559 ND2 . ASN A 72 ? 0.89209 0.75210 0.74540 0.28235 -0.02276 -0.22088 + 560 N . VAL A 73 ? 0.73919 0.60221 0.66497 0.23546 -0.02450 -0.17064 + 561 CA . VAL A 73 ? 0.79764 0.61816 0.72665 0.23602 -0.04789 -0.16718 + 562 C . VAL A 73 ? 0.64658 0.48866 0.60516 0.23104 -0.04409 -0.15321 + 563 O . VAL A 73 ? 0.59362 0.45622 0.56224 0.20888 -0.03254 -0.13760 + 564 CB . VAL A 73 ? 0.85239 0.61229 0.75837 0.21641 -0.06906 -0.16222 + 565 CG1 . VAL A 73 ? 0.84714 0.56446 0.75413 0.21387 -0.09295 -0.15542 + 566 CG2 . VAL A 73 ? 0.72807 0.46908 0.60557 0.22067 -0.07407 -0.17623 + 567 N . GLN A 74 ? 0.65673 0.49895 0.62940 0.24480 -0.05369 -0.15414 + 568 CA . GLN A 74 ? 0.66270 0.52341 0.66284 0.24171 -0.05400 -0.14142 + 569 C . GLN A 74 ? 0.71436 0.51821 0.70462 0.22832 -0.07854 -0.12949 + 570 O . GLN A 74 ? 0.77925 0.54207 0.75221 0.23362 -0.09728 -0.13438 + 571 CB . GLN A 74 ? 0.55918 0.46155 0.58256 0.26429 -0.04905 -0.14849 + 572 CG . GLN A 74 ? 0.69436 0.63512 0.75153 0.26083 -0.04396 -0.13621 + 573 CD . GLN A 74 ? 0.83739 0.81385 0.91800 0.28204 -0.04401 -0.14238 + 574 OE1 . GLN A 74 ? 0.88109 0.85173 0.97626 0.28406 -0.05754 -0.13513 + 575 NE2 . GLN A 74 ? 0.80143 0.81580 0.88492 0.29759 -0.02920 -0.15522 + 576 N . LEU A 75 ? 0.67075 0.47730 0.67036 0.20507 -0.07687 -0.11032 + 577 CA . LEU A 75 ? 0.66270 0.42115 0.65153 0.18763 -0.09711 -0.09507 + 578 C . LEU A 75 ? 0.80148 0.56337 0.80720 0.19785 -0.10768 -0.08898 + 579 O . LEU A 75 ? 0.70312 0.51522 0.73450 0.20230 -0.09456 -0.08688 + 580 CB . LEU A 75 ? 0.65192 0.41685 0.63795 0.15255 -0.08765 -0.07536 + 581 CG . LEU A 75 ? 0.60966 0.37630 0.58166 0.14004 -0.07738 -0.07873 + 582 CD1 . LEU A 75 ? 0.46894 0.24194 0.44024 0.10846 -0.07063 -0.05924 + 583 CD2 . LEU A 75 ? 0.70671 0.42243 0.65378 0.14740 -0.09571 -0.09123 + 584 N . ARG A 76 ? 0.73935 0.45486 0.72979 0.19432 -0.12972 -0.08286 + 585 CA . ARG A 76 ? 0.73406 0.44918 0.73491 0.20123 -0.14182 -0.07568 + 586 C . ARG A 76 ? 0.69170 0.39797 0.69248 0.17696 -0.14544 -0.05293 + 587 O . ARG A 76 ? 0.73576 0.40306 0.71499 0.15429 -0.15548 -0.03927 + 588 CB . ARG A 76 ? 0.65650 0.32782 0.63800 0.20905 -0.16350 -0.08013 + 589 CG . ARG A 76 ? 0.75240 0.41485 0.73895 0.21390 -0.17908 -0.07124 + 590 CD . ARG A 76 ? 0.74488 0.36644 0.71291 0.22675 -0.20031 -0.07951 + 591 NE . ARG A 76 ? 0.82308 0.47227 0.80528 0.25979 -0.19744 -0.10002 + 592 CZ . ARG A 76 ? 0.86867 0.49211 0.83524 0.27767 -0.20974 -0.11551 + 593 NH1 . ARG A 76 ? 1.06579 0.63446 1.00264 0.26533 -0.22656 -0.11355 + 594 NH2 . ARG A 76 ? 0.86985 0.52500 0.85134 0.30833 -0.20555 -0.13314 + 595 N . VAL A 77 ? 0.59354 0.34282 0.61816 0.17825 -0.13553 -0.04779 + 596 CA . VAL A 77 ? 0.54423 0.29502 0.56678 0.15364 -0.13619 -0.02655 + 597 C . VAL A 77 ? 0.61312 0.32510 0.62551 0.15914 -0.16144 -0.01789 + 598 O . VAL A 77 ? 0.59671 0.32316 0.62311 0.17971 -0.16815 -0.02569 + 599 CB . VAL A 77 ? 0.47332 0.28362 0.52211 0.15026 -0.11837 -0.02447 + 600 CG1 . VAL A 77 ? 0.46120 0.26899 0.50375 0.12848 -0.12162 -0.00519 + 601 CG2 . VAL A 77 ? 0.44824 0.29317 0.50321 0.14211 -0.09419 -0.03048 + 602 N . ILE A 78 ? 0.57810 0.25329 0.56561 0.13461 -0.17022 -0.00048 + 603 CA . ILE A 78 ? 0.62565 0.27160 0.59810 0.13049 -0.18882 0.01027 + 604 C . ILE A 78 ? 0.60374 0.25598 0.57125 0.11233 -0.18948 0.03053 + 605 O . ILE A 78 ? 0.73288 0.36036 0.68293 0.10342 -0.20318 0.04284 + 606 CB . ILE A 78 ? 0.69153 0.29096 0.63724 0.11716 -0.20070 0.01392 + 607 CG1 . ILE A 78 ? 0.66296 0.25680 0.59608 0.08750 -0.19114 0.02705 + 608 CG2 . ILE A 78 ? 0.68683 0.27619 0.63346 0.13869 -0.20443 -0.00776 + 609 CD1 . ILE A 78 ? 0.68660 0.24098 0.59730 0.07097 -0.20314 0.03205 + 610 N . GLY A 79 ? 0.63948 0.32504 0.62004 0.10641 -0.17496 0.03381 + 611 CA . GLY A 79 ? 0.56513 0.26381 0.53889 0.08894 -0.17249 0.05022 + 612 C . GLY A 79 ? 0.54661 0.29656 0.53678 0.08033 -0.14860 0.04645 + 613 O . GLY A 79 ? 0.52921 0.29689 0.52727 0.07796 -0.13202 0.03738 + 614 N . HIS A 80 ? 0.65369 0.42453 0.64691 0.07578 -0.14850 0.05320 + 615 CA . HIS A 80 ? 0.52265 0.33558 0.52879 0.06729 -0.12968 0.05005 + 616 C . HIS A 80 ? 0.57159 0.38325 0.55794 0.05103 -0.13090 0.06393 + 617 O . HIS A 80 ? 0.55165 0.34705 0.52686 0.05342 -0.14780 0.07250 + 618 CB . HIS A 80 ? 0.53914 0.39005 0.57818 0.08376 -0.12816 0.03772 + 619 CG . HIS A 80 ? 0.58308 0.43350 0.62910 0.09520 -0.14781 0.04068 + 620 ND1 . HIS A 80 ? 0.58846 0.42448 0.64307 0.11731 -0.16487 0.03521 + 621 CD2 . HIS A 80 ? 0.56392 0.42601 0.60899 0.08903 -0.15475 0.04759 + 622 CE1 . HIS A 80 ? 0.51075 0.35153 0.57113 0.12405 -0.18148 0.03967 + 623 NE2 . HIS A 80 ? 0.59604 0.45251 0.65029 0.10626 -0.17586 0.04730 + 624 N . SER A 81 ? 0.52858 0.35686 0.50867 0.03628 -0.11370 0.06541 + 625 CA . SER A 81 ? 0.45142 0.28105 0.40991 0.02281 -0.11209 0.07585 + 626 C . SER A 81 ? 0.50224 0.36168 0.46878 0.01748 -0.09550 0.06870 + 627 O . SER A 81 ? 0.48261 0.35570 0.46344 0.01811 -0.08248 0.06039 + 628 CB . SER A 81 ? 0.55614 0.36279 0.48648 0.00797 -0.11077 0.08968 + 629 OG . SER A 81 ? 0.86196 0.67778 0.77117 -0.00339 -0.10461 0.09770 + 630 N . MET A 82 ? 0.44416 0.31031 0.39858 0.01269 -0.09768 0.07184 + 631 CA . MET A 82 ? 0.42431 0.31095 0.38136 0.00794 -0.08603 0.06528 + 632 C . MET A 82 ? 0.43074 0.31251 0.35751 -0.00176 -0.07858 0.07173 + 633 O . MET A 82 ? 0.54060 0.41100 0.44357 -0.00444 -0.08697 0.08049 + 634 CB . MET A 82 ? 0.39451 0.29383 0.36363 0.01169 -0.09641 0.06056 + 635 CG . MET A 82 ? 0.45830 0.37088 0.42662 0.00548 -0.08855 0.05435 + 636 SD . MET A 82 ? 0.49259 0.42362 0.48584 0.00652 -0.10148 0.04841 + 637 CE . MET A 82 ? 0.50023 0.41821 0.48144 0.01220 -0.12420 0.05521 + 638 N . GLN A 83 ? 0.39134 0.28364 0.31836 -0.00585 -0.06289 0.06750 + 639 CA . GLN A 83 ? 0.41108 0.30680 0.31355 -0.01183 -0.05344 0.07085 + 640 C . GLN A 83 ? 0.35547 0.26248 0.26069 -0.00943 -0.04727 0.06006 + 641 O . GLN A 83 ? 0.39600 0.31124 0.31604 -0.00907 -0.03774 0.05403 + 642 CB . GLN A 83 ? 0.38124 0.27867 0.28177 -0.01817 -0.04252 0.07630 + 643 CG . GLN A 83 ? 0.46731 0.37681 0.34647 -0.02309 -0.03132 0.08005 + 644 CD . GLN A 83 ? 0.57298 0.48870 0.45420 -0.03179 -0.02236 0.08733 + 645 OE1 . GLN A 83 ? 0.65926 0.56804 0.55777 -0.03327 -0.02375 0.08623 + 646 NE2 . GLN A 83 ? 0.66110 0.59192 0.52453 -0.03749 -0.01355 0.09445 + 647 N . ASN A 84 ? 0.37767 0.28156 0.26613 -0.00791 -0.05462 0.05776 + 648 CA . ASN A 84 ? 0.36292 0.26934 0.25178 -0.00610 -0.05434 0.04737 + 649 C . ASN A 84 ? 0.33300 0.24624 0.25415 -0.00689 -0.05575 0.04237 + 650 O . ASN A 84 ? 0.36761 0.28337 0.30561 -0.00630 -0.06671 0.04336 + 651 CB . ASN A 84 ? 0.37853 0.28975 0.25266 -0.00448 -0.04058 0.04343 + 652 CG . ASN A 84 ? 0.43135 0.34491 0.27562 -0.00351 -0.03626 0.04901 + 653 OD1 . ASN A 84 ? 0.50617 0.41299 0.32659 -0.00088 -0.04429 0.04823 + 654 ND2 . ASN A 84 ? 0.41703 0.34226 0.26207 -0.00646 -0.02380 0.05522 + 655 N . CYS A 85 ? 0.31583 0.23477 0.24601 -0.00782 -0.04475 0.03769 + 656 CA . CYS A 85 ? 0.32557 0.25368 0.28273 -0.01023 -0.04424 0.03420 + 657 C . CYS A 85 ? 0.34420 0.28231 0.32069 -0.00860 -0.03459 0.03546 + 658 O . CYS A 85 ? 0.31668 0.26558 0.31173 -0.01026 -0.02985 0.03272 + 659 CB . CYS A 85 ? 0.30071 0.22421 0.25186 -0.01318 -0.04140 0.02873 + 660 SG . CYS A 85 ? 0.36203 0.26900 0.29271 -0.01504 -0.05724 0.02390 + 661 N . VAL A 86 ? 0.28323 0.21693 0.25396 -0.00621 -0.03237 0.03981 + 662 CA . VAL A 86 ? 0.32172 0.25960 0.30751 -0.00367 -0.02649 0.03932 + 663 C . VAL A 86 ? 0.32799 0.25869 0.31898 0.00106 -0.03677 0.04282 + 664 O . VAL A 86 ? 0.35326 0.27261 0.32943 0.00014 -0.04586 0.04895 + 665 CB . VAL A 86 ? 0.35648 0.29174 0.33142 -0.00612 -0.01598 0.04063 + 666 CG1 . VAL A 86 ? 0.33955 0.28129 0.31205 -0.00754 -0.00710 0.03611 + 667 CG2 . VAL A 86 ? 0.41825 0.34557 0.37228 -0.00959 -0.01793 0.04808 + 668 N . LEU A 87 ? 0.32617 0.26250 0.33620 0.00747 -0.03594 0.03861 + 669 CA . LEU A 87 ? 0.36465 0.29034 0.37965 0.01554 -0.04678 0.03987 + 670 C . LEU A 87 ? 0.39477 0.30214 0.39861 0.01428 -0.04483 0.04209 + 671 O . LEU A 87 ? 0.37197 0.28405 0.37722 0.01230 -0.03417 0.03796 + 672 CB . LEU A 87 ? 0.41663 0.36104 0.45904 0.02657 -0.04798 0.03194 + 673 CG . LEU A 87 ? 0.52876 0.47786 0.58417 0.03515 -0.06306 0.03239 + 674 CD1 . LEU A 87 ? 0.56609 0.52367 0.61965 0.02683 -0.06831 0.03601 + 675 CD2 . LEU A 87 ? 0.42941 0.40410 0.51426 0.04805 -0.06079 0.02345 + 676 N . LYS A 88 ? 0.42990 0.31469 0.42153 0.01417 -0.05688 0.04952 + 677 CA . LYS A 88 ? 0.41778 0.28019 0.39854 0.01031 -0.05941 0.05350 + 678 C . LYS A 88 ? 0.47138 0.31500 0.45963 0.02380 -0.07347 0.04928 + 679 O . LYS A 88 ? 0.52309 0.35128 0.50611 0.02786 -0.08824 0.05521 + 680 CB . LYS A 88 ? 0.39427 0.24319 0.35135 -0.00360 -0.06244 0.06802 + 681 CG . LYS A 88 ? 0.54118 0.41097 0.48965 -0.01203 -0.04956 0.07022 + 682 CD . LYS A 88 ? 0.51674 0.38464 0.44849 -0.02602 -0.04427 0.08104 + 683 CE . LYS A 88 ? 0.53322 0.38226 0.44538 -0.03375 -0.05557 0.09616 + 684 NZ . LYS A 88 ? 0.69153 0.54430 0.59029 -0.05021 -0.04947 0.10884 + 685 N . LEU A 89 ? 0.46832 0.31240 0.46683 0.03256 -0.06982 0.03827 + 686 CA . LEU A 89 ? 0.48832 0.31538 0.49351 0.05000 -0.08241 0.03020 + 687 C . LEU A 89 ? 0.51728 0.30645 0.50484 0.04491 -0.09138 0.03281 + 688 O . LEU A 89 ? 0.51657 0.30691 0.50142 0.03945 -0.08275 0.02811 + 689 CB . LEU A 89 ? 0.41077 0.26626 0.43752 0.06541 -0.07230 0.01449 + 690 CG . LEU A 89 ? 0.39846 0.29463 0.44523 0.06609 -0.06235 0.01281 + 691 CD1 . LEU A 89 ? 0.34470 0.27026 0.41085 0.07896 -0.05105 -0.00049 + 692 CD2 . LEU A 89 ? 0.35410 0.25214 0.40876 0.07215 -0.07633 0.01728 + 693 N . LYS A 90 ? 0.48060 0.23428 0.45522 0.04560 -0.11051 0.04104 + 694 CA . LYS A 90 ? 0.53235 0.24379 0.48996 0.03987 -0.12330 0.04411 + 695 C . LYS A 90 ? 0.60572 0.30157 0.56993 0.06354 -0.13162 0.02562 + 696 O . LYS A 90 ? 0.53207 0.23081 0.50756 0.08561 -0.13950 0.01726 + 697 CB . LYS A 90 ? 0.58086 0.25562 0.51852 0.02966 -0.14215 0.06214 + 698 CG . LYS A 90 ? 0.59470 0.22882 0.51278 0.01269 -0.15348 0.07139 + 699 CD . LYS A 90 ? 0.67471 0.29752 0.57454 -0.00656 -0.16105 0.09104 + 700 CE . LYS A 90 ? 0.86214 0.45759 0.75571 0.00686 -0.18071 0.08874 + 701 NZ . LYS A 90 ? 0.84525 0.42513 0.71835 -0.01312 -0.18935 0.10806 + 702 N . VAL A 91 ? 0.54781 0.22972 0.50503 0.06025 -0.13010 0.01826 + 703 CA . VAL A 91 ? 0.54124 0.20741 0.49963 0.08345 -0.13699 -0.00163 + 704 C . VAL A 91 ? 0.66362 0.27414 0.59966 0.07765 -0.15892 0.00093 + 705 O . VAL A 91 ? 0.68135 0.27565 0.60402 0.05111 -0.16366 0.01831 + 706 CB . VAL A 91 ? 0.56221 0.26044 0.52821 0.08619 -0.11730 -0.01534 + 707 CG1 . VAL A 91 ? 0.46785 0.22116 0.45679 0.09439 -0.09742 -0.01955 + 708 CG2 . VAL A 91 ? 0.56372 0.26131 0.51959 0.05901 -0.11029 -0.00489 + 709 N . ASP A 92 ? 0.69971 0.29727 0.63349 0.09967 -0.16759 -0.01697 + 710 CA . ASP A 92 ? 0.85187 0.40748 0.76556 0.09436 -0.18705 -0.01677 + 711 C . ASP A 92 ? 0.80801 0.34717 0.70867 0.07826 -0.18789 -0.01888 + 712 O . ASP A 92 ? 0.80377 0.30772 0.68754 0.06742 -0.20526 -0.01490 + 713 CB . ASP A 92 ? 0.71401 0.26105 0.62829 0.12561 -0.19752 -0.03587 + 714 CG . ASP A 92 ? 0.86461 0.43278 0.78527 0.14840 -0.18579 -0.05957 + 715 OD1 . ASP A 92 ? 0.79711 0.39415 0.72695 0.14461 -0.16727 -0.06201 + 716 OD2 . ASP A 92 ? 0.97487 0.53145 0.88976 0.17091 -0.19516 -0.07596 + 717 N . THR A 93 ? 0.79231 0.35546 0.70008 0.07586 -0.17120 -0.02463 + 718 CA . THR A 93 ? 0.80457 0.35558 0.70119 0.06130 -0.17237 -0.02768 + 719 C . THR A 93 ? 0.64221 0.21560 0.54551 0.03706 -0.15805 -0.01356 + 720 O . THR A 93 ? 0.57243 0.18839 0.49118 0.04225 -0.13818 -0.01394 + 721 CB . THR A 93 ? 0.79639 0.35329 0.69051 0.08612 -0.16761 -0.05334 + 722 OG1 . THR A 93 ? 0.93832 0.53475 0.84979 0.10666 -0.14871 -0.06297 + 723 CG2 . THR A 93 ? 0.83612 0.36460 0.71802 0.10558 -0.18528 -0.06647 + 724 N . ALA A 94 ? 0.71911 0.28068 0.61427 0.00904 -0.16443 -0.00025 + 725 CA . ALA A 94 ? 0.64186 0.23094 0.54428 -0.01403 -0.15051 0.01204 + 726 C . ALA A 94 ? 0.57506 0.18512 0.47957 -0.00742 -0.13975 -0.00446 + 727 O . ALA A 94 ? 0.60973 0.18841 0.50122 0.00227 -0.15296 -0.02004 + 728 CB . ALA A 94 ? 0.61229 0.19326 0.50930 -0.04605 -0.15944 0.03263 + 729 N . ASN A 95 ? 0.52539 0.18554 0.44341 -0.01170 -0.11721 -0.00140 + 730 CA . ASN A 95 ? 0.50798 0.18990 0.42650 -0.00692 -0.10664 -0.01419 + 731 C . ASN A 95 ? 0.53736 0.20170 0.44785 -0.02812 -0.11931 -0.01025 + 732 O . ASN A 95 ? 0.51614 0.19758 0.43439 -0.05204 -0.11670 0.00731 + 733 CB . ASN A 95 ? 0.48347 0.21782 0.41685 -0.00818 -0.08242 -0.00914 + 734 CG . ASN A 95 ? 0.49478 0.25073 0.42662 -0.00115 -0.07150 -0.02135 + 735 OD1 . ASN A 95 ? 0.47193 0.20681 0.39089 0.00602 -0.08070 -0.03498 + 736 ND2 . ASN A 95 ? 0.45025 0.24549 0.39235 -0.00255 -0.05311 -0.01673 + 737 N . PRO A 96 ? 0.57092 0.20347 0.46619 -0.02030 -0.13361 -0.02629 + 738 CA . PRO A 96 ? 0.69010 0.30634 0.57872 -0.04233 -0.14811 -0.02283 + 739 C . PRO A 96 ? 0.55232 0.21303 0.45026 -0.05001 -0.13292 -0.02205 + 740 O . PRO A 96 ? 0.57570 0.23322 0.47332 -0.07017 -0.14364 -0.01714 + 741 CB . PRO A 96 ? 0.64245 0.20930 0.50839 -0.02562 -0.16819 -0.04449 + 742 CG . PRO A 96 ? 0.67729 0.26373 0.54234 0.00752 -0.15181 -0.06264 + 743 CD . PRO A 96 ? 0.62680 0.24076 0.51005 0.01013 -0.13682 -0.04959 + 744 N . LYS A 97 ? 0.54651 0.24736 0.45282 -0.03508 -0.11015 -0.02621 + 745 CA . LYS A 97 ? 0.55420 0.29604 0.46878 -0.04077 -0.09592 -0.02364 + 746 C . LYS A 97 ? 0.52255 0.30163 0.45569 -0.05364 -0.08173 -0.00517 + 747 O . LYS A 97 ? 0.43361 0.24807 0.37430 -0.05343 -0.06810 -0.00347 + 748 CB . LYS A 97 ? 0.55415 0.31359 0.46251 -0.01745 -0.08119 -0.03909 + 749 CG . LYS A 97 ? 0.57406 0.30328 0.46094 -0.00029 -0.09187 -0.05996 + 750 CD . LYS A 97 ? 0.67183 0.42123 0.54869 0.00642 -0.08367 -0.06953 + 751 CE . LYS A 97 ? 0.73634 0.47769 0.59434 0.03289 -0.07977 -0.09005 + 752 NZ . LYS A 97 ? 0.80370 0.57634 0.67291 0.04738 -0.05824 -0.08871 + 753 N . THR A 98 ? 0.48694 0.25696 0.42481 -0.06328 -0.08545 0.00809 + 754 CA . THR A 98 ? 0.42453 0.22852 0.37588 -0.07386 -0.07239 0.02449 + 755 C . THR A 98 ? 0.41428 0.24673 0.37552 -0.09252 -0.07109 0.03367 + 756 O . THR A 98 ? 0.43964 0.25771 0.40073 -0.11179 -0.08629 0.04054 + 757 CB . THR A 98 ? 0.43014 0.21494 0.37982 -0.08346 -0.07998 0.03822 + 758 OG1 . THR A 98 ? 0.47327 0.23360 0.41599 -0.06401 -0.08298 0.02908 + 759 CG2 . THR A 98 ? 0.40214 0.22373 0.36168 -0.09215 -0.06543 0.05356 + 760 N . PRO A 99 ? 0.37305 0.24517 0.34351 -0.08768 -0.05505 0.03417 + 761 CA . PRO A 99 ? 0.35934 0.26433 0.34214 -0.10224 -0.05363 0.04240 + 762 C . PRO A 99 ? 0.37084 0.30035 0.36395 -0.11692 -0.04756 0.06039 + 763 O . PRO A 99 ? 0.35171 0.27286 0.34010 -0.11432 -0.04333 0.06597 + 764 CB . PRO A 99 ? 0.37551 0.30735 0.36030 -0.08565 -0.03975 0.03377 + 765 CG . PRO A 99 ? 0.35945 0.28603 0.33904 -0.06993 -0.02846 0.03051 + 766 CD . PRO A 99 ? 0.38203 0.27038 0.35244 -0.06836 -0.03878 0.02737 + 767 N . LYS A 100 ? 0.34891 0.31164 0.35601 -0.13218 -0.04745 0.06946 + 768 CA . LYS A 100 ? 0.38048 0.38103 0.39827 -0.14208 -0.03648 0.08496 + 769 C . LYS A 100 ? 0.37915 0.40111 0.39523 -0.12063 -0.01856 0.07908 + 770 O . LYS A 100 ? 0.39298 0.43120 0.41233 -0.10655 -0.01269 0.06912 + 771 CB . LYS A 100 ? 0.37644 0.41776 0.41344 -0.15905 -0.03837 0.09347 + 772 CG . LYS A 100 ? 0.49524 0.57110 0.54293 -0.17864 -0.03231 0.11354 + 773 CD . LYS A 100 ? 0.64659 0.76687 0.71768 -0.19696 -0.03579 0.12193 + 774 CE . LYS A 100 ? 0.43045 0.51923 0.50209 -0.21092 -0.05805 0.11766 + 775 NZ . LYS A 100 ? 0.55383 0.68809 0.65118 -0.23236 -0.06391 0.12756 + 776 N . TYR A 101 ? 0.30726 0.32497 0.31583 -0.11818 -0.01198 0.08518 + 777 CA . TYR A 101 ? 0.36805 0.39392 0.37110 -0.09798 0.00091 0.07779 + 778 C . TYR A 101 ? 0.33884 0.38830 0.33956 -0.10105 0.01063 0.08882 + 779 O . TYR A 101 ? 0.32522 0.37939 0.32583 -0.11895 0.00775 0.10350 + 780 CB . TYR A 101 ? 0.39018 0.37813 0.38179 -0.08505 -0.00263 0.06800 + 781 CG . TYR A 101 ? 0.41146 0.37449 0.39423 -0.09034 -0.00845 0.07573 + 782 CD1 . TYR A 101 ? 0.38991 0.31961 0.36840 -0.10064 -0.02361 0.07891 + 783 CD2 . TYR A 101 ? 0.35292 0.32195 0.32936 -0.08386 -0.00107 0.07909 + 784 CE1 . TYR A 101 ? 0.42661 0.33003 0.39551 -0.10384 -0.03118 0.08637 + 785 CE2 . TYR A 101 ? 0.42277 0.36847 0.38981 -0.08787 -0.00814 0.08659 + 786 CZ . TYR A 101 ? 0.43657 0.34957 0.40024 -0.09750 -0.02317 0.09068 + 787 OH . TYR A 101 ? 0.59336 0.47989 0.54628 -0.10007 -0.03235 0.09867 + 788 N . LYS A 102 ? 0.38249 0.44437 0.37860 -0.08354 0.02139 0.08170 + 789 CA . LYS A 102 ? 0.33778 0.42112 0.32696 -0.08096 0.03115 0.08794 + 790 C . LYS A 102 ? 0.35510 0.42649 0.33385 -0.06075 0.03572 0.07613 + 791 O . LYS A 102 ? 0.32703 0.39053 0.30829 -0.04923 0.03534 0.06490 + 792 CB . LYS A 102 ? 0.36371 0.49673 0.36395 -0.08335 0.04034 0.09279 + 793 CG . LYS A 102 ? 0.50855 0.66916 0.49943 -0.07962 0.05174 0.09863 + 794 CD . LYS A 102 ? 0.53611 0.75236 0.54129 -0.07893 0.06162 0.10154 + 795 CE . LYS A 102 ? 0.60356 0.82851 0.61878 -0.06069 0.06172 0.08674 + 796 NZ . LYS A 102 ? 0.54527 0.82663 0.57290 -0.05190 0.07194 0.08629 + 797 N . PHE A 103 ? 0.28278 0.35123 0.24836 -0.05810 0.03868 0.07964 + 798 CA . PHE A 103 ? 0.42657 0.48427 0.38148 -0.04143 0.04113 0.06946 + 799 C . PHE A 103 ? 0.38142 0.46916 0.32952 -0.03083 0.05094 0.06680 + 800 O . PHE A 103 ? 0.44845 0.55912 0.39057 -0.03646 0.05652 0.07574 + 801 CB . PHE A 103 ? 0.37524 0.40731 0.31839 -0.04316 0.03515 0.07280 + 802 CG . PHE A 103 ? 0.35248 0.35414 0.30179 -0.04665 0.02512 0.07141 + 803 CD1 . PHE A 103 ? 0.34131 0.33706 0.30194 -0.04487 0.02328 0.06427 + 804 CD2 . PHE A 103 ? 0.37762 0.35726 0.31979 -0.04960 0.01703 0.07646 + 805 CE1 . PHE A 103 ? 0.33506 0.30538 0.29939 -0.04487 0.01499 0.06097 + 806 CE2 . PHE A 103 ? 0.37610 0.32996 0.32443 -0.04889 0.00757 0.07335 + 807 CZ . PHE A 103 ? 0.33722 0.28733 0.29645 -0.04592 0.00728 0.06495 + 808 N . VAL A 104 ? 0.31227 0.39954 0.25958 -0.01495 0.05270 0.05468 + 809 CA . VAL A 104 ? 0.32364 0.43339 0.26195 0.00022 0.05982 0.04856 + 810 C . VAL A 104 ? 0.32638 0.40795 0.24964 0.01447 0.05549 0.03724 + 811 O . VAL A 104 ? 0.37350 0.42667 0.29941 0.01289 0.04879 0.03398 + 812 CB . VAL A 104 ? 0.41495 0.55425 0.36691 0.00739 0.06387 0.04487 + 813 CG1 . VAL A 104 ? 0.36626 0.53387 0.33623 -0.01034 0.06581 0.05691 + 814 CG2 . VAL A 104 ? 0.37980 0.49551 0.33555 0.01511 0.05744 0.03588 + 815 N . ARG A 105 ? 0.39132 0.48217 0.29800 0.02804 0.05909 0.03130 + 816 CA . ARG A 105 ? 0.32939 0.39272 0.21908 0.04213 0.05292 0.01953 + 817 C . ARG A 105 ? 0.32684 0.40294 0.21257 0.06181 0.05532 0.00891 + 818 O . ARG A 105 ? 0.32360 0.42760 0.20048 0.07350 0.06250 0.00568 + 819 CB . ARG A 105 ? 0.35132 0.40663 0.21936 0.04374 0.05130 0.01915 + 820 CG . ARG A 105 ? 0.40924 0.43276 0.25870 0.05617 0.04187 0.00672 + 821 CD . ARG A 105 ? 0.38777 0.40160 0.21482 0.05642 0.03786 0.00623 + 822 NE . ARG A 105 ? 0.46684 0.44730 0.27605 0.06622 0.02591 -0.00596 + 823 CZ . ARG A 105 ? 0.37212 0.32280 0.18774 0.05723 0.01448 -0.00578 + 824 NH1 . ARG A 105 ? 0.37214 0.32314 0.21068 0.04173 0.01446 0.00412 + 825 NH2 . ARG A 105 ? 0.39053 0.31125 0.18919 0.06412 0.00220 -0.01607 + 826 N . ILE A 106 ? 0.35873 0.41543 0.24991 0.06654 0.04920 0.00366 + 827 CA . ILE A 106 ? 0.36138 0.42740 0.25058 0.08574 0.04900 -0.00541 + 828 C . ILE A 106 ? 0.34867 0.39325 0.21180 0.10528 0.04328 -0.01833 + 829 O . ILE A 106 ? 0.37651 0.39541 0.22422 0.10134 0.03792 -0.01993 + 830 CB . ILE A 106 ? 0.36823 0.41696 0.26804 0.08355 0.04273 -0.00509 + 831 CG1 . ILE A 106 ? 0.38359 0.38766 0.27405 0.07686 0.03335 -0.00579 + 832 CG2 . ILE A 106 ? 0.31286 0.38327 0.23541 0.06726 0.04705 0.00494 + 833 CD1 . ILE A 106 ? 0.33443 0.32061 0.22936 0.07564 0.02768 -0.00490 + 834 N . GLN A 107 ? 0.43084 0.48487 0.28847 0.12742 0.04265 -0.02839 + 835 CA . GLN A 107 ? 0.41280 0.44297 0.24351 0.15071 0.03486 -0.04351 + 836 C . GLN A 107 ? 0.46527 0.44943 0.28894 0.15581 0.01999 -0.04827 + 837 O . GLN A 107 ? 0.38474 0.36820 0.22509 0.14728 0.01875 -0.04118 + 838 CB . GLN A 107 ? 0.44521 0.51752 0.27349 0.17591 0.04328 -0.05276 + 839 CG . GLN A 107 ? 0.52008 0.63567 0.34574 0.17406 0.05770 -0.04942 + 840 CD . GLN A 107 ? 0.88532 1.01234 0.69202 0.20034 0.05788 -0.06365 + 841 OE1 . GLN A 107 ? 1.00224 1.08575 0.78415 0.21559 0.04445 -0.07687 + 842 NE2 . GLN A 107 ? 0.96140 1.14358 0.78397 0.20096 0.06982 -0.05870 + 843 N . PRO A 108 ? 0.47684 0.41932 0.27347 0.16856 0.00720 -0.05966 + 844 CA . PRO A 108 ? 0.46114 0.35757 0.24797 0.17379 -0.00859 -0.06306 + 845 C . PRO A 108 ? 0.48422 0.39834 0.27821 0.19364 -0.00832 -0.06708 + 846 O . PRO A 108 ? 0.47218 0.42344 0.26703 0.21532 -0.00080 -0.07570 + 847 CB . PRO A 108 ? 0.52664 0.37966 0.28011 0.18775 -0.02296 -0.07698 + 848 CG . PRO A 108 ? 0.56099 0.44713 0.30521 0.19905 -0.01231 -0.08454 + 849 CD . PRO A 108 ? 0.46635 0.39759 0.23747 0.17699 0.00456 -0.06924 + 850 N . GLY A 109 ? 0.46281 0.35377 0.26264 0.18590 -0.01631 -0.06002 + 851 CA . GLY A 109 ? 0.46573 0.37098 0.27375 0.20159 -0.01835 -0.06140 + 852 C . GLY A 109 ? 0.42364 0.37110 0.26183 0.18582 -0.00692 -0.04919 + 853 O . GLY A 109 ? 0.52032 0.47050 0.36513 0.19215 -0.01192 -0.04715 + 854 N . GLN A 110 ? 0.45704 0.43381 0.31154 0.16575 0.00609 -0.04121 + 855 C . GLN A 110 ? 0.39114 0.37322 0.27375 0.12905 0.00999 -0.02085 + 856 O . GLN A 110 ? 0.42299 0.36963 0.29365 0.11861 0.00549 -0.01883 + 857 CA A GLN A 110 ? 0.44438 0.45631 0.32525 0.14991 0.01464 -0.03056 + 858 CB A GLN A 110 ? 0.39831 0.44925 0.29341 0.13688 0.02840 -0.02533 + 859 CG A GLN A 110 ? 0.44370 0.53907 0.34125 0.15486 0.03691 -0.03200 + 860 CD A GLN A 110 ? 0.44554 0.58535 0.36104 0.13742 0.05036 -0.02198 + 861 OE1 A GLN A 110 ? 0.31830 0.45398 0.22457 0.12823 0.05501 -0.01921 + 862 NE2 A GLN A 110 ? 0.50870 0.68957 0.44916 0.13164 0.05487 -0.01560 + 863 CA B GLN A 110 ? 0.44299 0.45483 0.32383 0.14999 0.01459 -0.03059 + 864 CB B GLN A 110 ? 0.39960 0.45086 0.29473 0.13722 0.02838 -0.02544 + 865 CG B GLN A 110 ? 0.44056 0.53864 0.34028 0.15522 0.03683 -0.03172 + 866 CD B GLN A 110 ? 0.45050 0.58024 0.36641 0.16957 0.03554 -0.03396 + 867 OE1 B GLN A 110 ? 0.42828 0.57949 0.36588 0.15504 0.03720 -0.02499 + 868 NE2 B GLN A 110 ? 0.41968 0.55094 0.32430 0.19949 0.03076 -0.04691 + 869 N . THR A 111 ? 0.22868 0.34852 0.41706 0.03088 0.00938 -0.05134 + 870 CA . THR A 111 ? 0.23654 0.32418 0.40521 0.02855 -0.00087 -0.04272 + 871 C . THR A 111 ? 0.21097 0.30154 0.38287 0.01134 0.00316 -0.03529 + 872 O . THR A 111 ? 0.18837 0.30518 0.38148 0.00016 0.01088 -0.03657 + 873 CB . THR A 111 ? 0.22300 0.30591 0.39510 0.04356 -0.01875 -0.04912 + 874 OG1 . THR A 111 ? 0.21196 0.33302 0.41838 0.04326 -0.02194 -0.05898 + 875 CG2 . THR A 111 ? 0.23641 0.30372 0.39792 0.06245 -0.02633 -0.05513 + 876 N . PHE A 112 ? 0.23134 0.29363 0.38076 0.00928 -0.00234 -0.02760 + 877 CA . PHE A 112 ? 0.24045 0.29808 0.38812 -0.00272 -0.00250 -0.02250 + 878 C . PHE A 112 ? 0.26647 0.29850 0.39070 0.00304 -0.01235 -0.01902 + 879 O . PHE A 112 ? 0.31540 0.33115 0.42129 0.01162 -0.01476 -0.01651 + 880 CB . PHE A 112 ? 0.18822 0.24259 0.32800 -0.01472 0.01052 -0.01500 + 881 CG . PHE A 112 ? 0.18738 0.22471 0.30458 -0.01102 0.01553 -0.01034 + 882 CD1 . PHE A 112 ? 0.23326 0.27681 0.35076 -0.00661 0.02184 -0.01326 + 883 CD2 . PHE A 112 ? 0.20676 0.22452 0.30407 -0.01182 0.01347 -0.00477 + 884 CE1 . PHE A 112 ? 0.22731 0.25511 0.32646 -0.00519 0.02453 -0.01034 + 885 CE2 . PHE A 112 ? 0.27080 0.27854 0.35266 -0.01073 0.01792 -0.00152 + 886 CZ . PHE A 112 ? 0.27638 0.28779 0.35957 -0.00851 0.02275 -0.00412 + 887 N . SER A 113 ? 0.20507 0.23283 0.32871 -0.00222 -0.01808 -0.01900 + 888 CA . SER A 113 ? 0.21575 0.22319 0.31534 0.00385 -0.02595 -0.01701 + 889 C . SER A 113 ? 0.29900 0.29412 0.38047 -0.00102 -0.01728 -0.01023 + 890 O . SER A 113 ? 0.24164 0.23871 0.32948 -0.01001 -0.01190 -0.00857 + 891 CB . SER A 113 ? 0.22549 0.23423 0.33261 0.00396 -0.03955 -0.02407 + 892 OG . SER A 113 ? 0.29354 0.31757 0.41949 0.01022 -0.04997 -0.03222 + 893 N . VAL A 114 ? 0.21992 0.20311 0.27844 0.00491 -0.01622 -0.00613 + 894 CA . VAL A 114 ? 0.21705 0.19517 0.26102 0.00264 -0.00909 -0.00203 + 895 C . VAL A 114 ? 0.24589 0.21716 0.27383 0.00925 -0.01625 -0.00505 + 896 O . VAL A 114 ? 0.24974 0.21627 0.26471 0.01659 -0.02246 -0.00570 + 897 CB . VAL A 114 ? 0.24731 0.22322 0.28053 0.00193 -0.00064 0.00395 + 898 CG1 . VAL A 114 ? 0.23284 0.21081 0.25389 0.00090 0.00542 0.00611 + 899 CG2 . VAL A 114 ? 0.20588 0.18713 0.25248 -0.00289 0.00540 0.00428 + 900 N . LEU A 115 ? 0.25029 0.21899 0.27601 0.00853 -0.01658 -0.00753 + 901 CA . LEU A 115 ? 0.24709 0.21009 0.25532 0.01769 -0.02281 -0.01278 + 902 C . LEU A 115 ? 0.26452 0.23526 0.26065 0.02048 -0.01252 -0.00997 + 903 O . LEU A 115 ? 0.26497 0.23686 0.26515 0.01922 -0.00971 -0.01060 + 904 CB . LEU A 115 ? 0.25668 0.20842 0.27035 0.01707 -0.03330 -0.01974 + 905 CG . LEU A 115 ? 0.35146 0.29488 0.34544 0.02975 -0.04180 -0.02844 + 906 CD1 . LEU A 115 ? 0.34921 0.29265 0.33068 0.03841 -0.05018 -0.03338 + 907 CD2 . LEU A 115 ? 0.46870 0.39311 0.46652 0.02811 -0.05316 -0.03476 + 908 N . ALA A 116 ? 0.26331 0.24022 0.24449 0.02376 -0.00712 -0.00653 + 909 CA . ALA A 116 ? 0.32389 0.31553 0.29823 0.02355 0.00424 -0.00400 + 910 C . ALA A 116 ? 0.28449 0.28275 0.24785 0.03573 0.00136 -0.01323 + 911 O . ALA A 116 ? 0.40326 0.39590 0.35145 0.04538 -0.00606 -0.01892 + 912 CB . ALA A 116 ? 0.36797 0.36281 0.32892 0.01955 0.01217 0.00462 + 913 N . CYS A 117 ? 0.29863 0.30871 0.26860 0.03757 0.00549 -0.01641 + 914 CA . CYS A 117 ? 0.33297 0.34835 0.29446 0.05262 0.00049 -0.02775 + 915 C . CYS A 117 ? 0.35173 0.39819 0.31614 0.05555 0.01186 -0.02971 + 916 O . CYS A 117 ? 0.24999 0.30831 0.22805 0.04450 0.02004 -0.02342 + 917 CB . CYS A 117 ? 0.28304 0.27644 0.25047 0.05597 -0.01203 -0.03293 + 918 SG . CYS A 117 ? 0.38599 0.34891 0.35523 0.05055 -0.02606 -0.03326 + 919 N . TYR A 118 ? 0.32916 0.39135 0.28171 0.07124 0.01164 -0.04030 + 920 CA . TYR A 118 ? 0.32396 0.42373 0.28255 0.07733 0.02155 -0.04613 + 921 C . TYR A 118 ? 0.35797 0.45929 0.30792 0.10161 0.01072 -0.06346 + 922 O . TYR A 118 ? 0.36720 0.45655 0.29821 0.11377 0.00357 -0.07096 + 923 CB . TYR A 118 ? 0.31264 0.44192 0.26389 0.06987 0.03872 -0.03992 + 924 CG . TYR A 118 ? 0.34890 0.46874 0.30522 0.04697 0.04673 -0.02300 + 925 CD1 . TYR A 118 ? 0.31973 0.41075 0.26125 0.04196 0.04244 -0.01451 + 926 CD2 . TYR A 118 ? 0.35553 0.49351 0.33154 0.03204 0.05595 -0.01734 + 927 CE1 . TYR A 118 ? 0.43767 0.51620 0.38206 0.02456 0.04720 -0.00073 + 928 CE2 . TYR A 118 ? 0.35735 0.48121 0.33599 0.01271 0.06081 -0.00367 + 929 CZ . TYR A 118 ? 0.33792 0.43082 0.29988 0.00997 0.05636 0.00465 + 930 OH . TYR A 118 ? 0.45157 0.52700 0.41437 -0.00594 0.05892 0.01674 + 931 N . ASN A 119 ? 0.41185 0.52498 0.37409 0.11036 0.00711 -0.07095 + 932 CA . ASN A 119 ? 0.37503 0.48481 0.32897 0.13649 -0.00639 -0.08866 + 933 C . ASN A 119 ? 0.36359 0.42038 0.30242 0.14209 -0.02600 -0.09133 + 934 O . ASN A 119 ? 0.36815 0.41311 0.29111 0.16275 -0.03819 -0.10619 + 935 CB . ASN A 119 ? 0.36068 0.50978 0.30535 0.15361 0.00182 -0.10185 + 936 CG . ASN A 119 ? 0.46839 0.67563 0.43271 0.14896 0.02020 -0.10214 + 937 OD1 . ASN A 119 ? 0.51131 0.73327 0.49500 0.15091 0.01763 -0.10551 + 938 ND2 . ASN A 119 ? 0.56213 0.80285 0.52099 0.14168 0.03850 -0.09818 + 939 N . GLY A 120 ? 0.34658 0.37239 0.29112 0.12314 -0.02922 -0.07785 + 940 CA . GLY A 120 ? 0.42496 0.40376 0.36055 0.12232 -0.04616 -0.07838 + 941 C . GLY A 120 ? 0.44389 0.41079 0.36891 0.12058 -0.05031 -0.08053 + 942 O . GLY A 120 ? 0.52760 0.45791 0.44925 0.11693 -0.06503 -0.08171 + 943 N . SER A 121 ? 0.49280 0.48875 0.41158 0.12221 -0.03850 -0.08074 + 944 CA . SER A 121 ? 0.37452 0.35980 0.27881 0.12325 -0.04384 -0.08322 + 945 C . SER A 121 ? 0.53138 0.52073 0.44333 0.10315 -0.03390 -0.06720 + 946 O . SER A 121 ? 0.40030 0.41484 0.31809 0.09425 -0.01722 -0.05723 + 947 CB . SER A 121 ? 0.41828 0.42902 0.30114 0.14303 -0.03937 -0.09547 + 948 OG . SER A 121 ? 0.56847 0.57222 0.44221 0.16622 -0.05214 -0.11407 + 949 N . PRO A 122 ? 0.49281 0.45801 0.40613 0.09583 -0.04490 -0.06534 + 950 CA . PRO A 122 ? 0.50458 0.47282 0.42539 0.08050 -0.03800 -0.05212 + 951 C . PRO A 122 ? 0.47171 0.45559 0.37099 0.08555 -0.02983 -0.04913 + 952 O . PRO A 122 ? 0.54297 0.52638 0.41965 0.10040 -0.03634 -0.05915 + 953 CB . PRO A 122 ? 0.51165 0.45464 0.44126 0.07516 -0.05472 -0.05539 + 954 CG . PRO A 122 ? 0.59817 0.52478 0.51350 0.09036 -0.07092 -0.07163 + 955 CD . PRO A 122 ? 0.45240 0.38613 0.36322 0.10066 -0.06569 -0.07618 + 956 N . SER A 123 ? 0.43936 0.43419 0.34268 0.07304 -0.01606 -0.03497 + 957 CA . SER A 123 ? 0.42645 0.43029 0.30635 0.07376 -0.00716 -0.02747 + 958 C . SER A 123 ? 0.49187 0.47694 0.36767 0.06784 -0.01384 -0.01895 + 959 O . SER A 123 ? 0.52857 0.50989 0.37672 0.07387 -0.01472 -0.01569 + 960 CB . SER A 123 ? 0.41866 0.44683 0.30202 0.06340 0.01315 -0.01721 + 961 OG . SER A 123 ? 0.53970 0.56145 0.44472 0.04732 0.01675 -0.00718 + 962 N . GLY A 124 ? 0.41990 0.39417 0.32060 0.05795 -0.01890 -0.01584 + 963 CA . GLY A 124 ? 0.41127 0.37150 0.31161 0.05530 -0.02644 -0.01020 + 964 C . GLY A 124 ? 0.38795 0.34466 0.32078 0.04587 -0.03034 -0.01044 + 965 O . GLY A 124 ? 0.36116 0.32424 0.31240 0.03869 -0.02396 -0.01072 + 966 N . VAL A 125 ? 0.34193 0.29029 0.28025 0.04734 -0.04120 -0.01089 + 967 CA . VAL A 125 ? 0.35322 0.30419 0.32279 0.03968 -0.04417 -0.01224 + 968 C . VAL A 125 ? 0.30117 0.24623 0.26859 0.04115 -0.04558 -0.00583 + 969 O . VAL A 125 ? 0.36525 0.29938 0.30947 0.05060 -0.05354 -0.00389 + 970 CB . VAL A 125 ? 0.29561 0.24759 0.28335 0.04085 -0.05942 -0.02422 + 971 CG1 . VAL A 125 ? 0.37539 0.32119 0.34798 0.05320 -0.07601 -0.03075 + 972 CG2 . VAL A 125 ? 0.30380 0.26582 0.32570 0.03066 -0.05860 -0.02494 + 973 N . TYR A 126 ? 0.28274 0.23240 0.27058 0.03348 -0.03874 -0.00281 + 974 CA . TYR A 126 ? 0.32201 0.26338 0.30917 0.03687 -0.04159 0.00108 + 975 C . TYR A 126 ? 0.30584 0.26046 0.32445 0.03139 -0.03794 -0.00309 + 976 O . TYR A 126 ? 0.28862 0.25525 0.32306 0.02232 -0.02973 -0.00465 + 977 CB . TYR A 126 ? 0.33447 0.25970 0.29559 0.03369 -0.03243 0.01352 + 978 CG . TYR A 126 ? 0.31896 0.25272 0.28573 0.02137 -0.01668 0.01770 + 979 CD1 . TYR A 126 ? 0.29949 0.23514 0.28308 0.01460 -0.01086 0.01812 + 980 CD2 . TYR A 126 ? 0.39790 0.33997 0.35302 0.01865 -0.00890 0.01928 + 981 CE1 . TYR A 126 ? 0.29493 0.23921 0.28342 0.00461 0.00094 0.02047 + 982 CE2 . TYR A 126 ? 0.39766 0.35136 0.36048 0.00939 0.00335 0.02120 + 983 CZ . TYR A 126 ? 0.36827 0.32234 0.34769 0.00195 0.00755 0.02205 + 984 OH . TYR A 126 ? 0.36777 0.33415 0.35458 -0.00610 0.01727 0.02259 + 985 N . GLN A 127 ? 0.30144 0.25292 0.32600 0.03862 -0.04450 -0.00507 + 986 CA . GLN A 127 ? 0.34931 0.31797 0.40308 0.03708 -0.04156 -0.01148 + 987 C . GLN A 127 ? 0.35425 0.31164 0.40097 0.03432 -0.03241 -0.00616 + 988 O . GLN A 127 ? 0.40648 0.33891 0.42956 0.03809 -0.03534 0.00063 + 989 CB . GLN A 127 ? 0.31709 0.29515 0.38628 0.05025 -0.05636 -0.02132 + 990 CG . GLN A 127 ? 0.39403 0.40199 0.49931 0.04910 -0.05247 -0.03102 + 991 CD . GLN A 127 ? 0.39189 0.42758 0.52527 0.03806 -0.05081 -0.03694 + 992 OE1 . GLN A 127 ? 0.32532 0.35329 0.44989 0.03018 -0.05127 -0.03359 + 993 NE2 . GLN A 127 ? 0.34005 0.40813 0.50730 0.03718 -0.04894 -0.04623 + 994 N . CYS A 128 ? 0.41535 0.38893 0.48051 0.02697 -0.02203 -0.00903 + 995 CA . CYS A 128 ? 0.35276 0.31790 0.41300 0.02412 -0.01437 -0.00682 + 996 C . CYS A 128 ? 0.26793 0.25284 0.35075 0.02858 -0.01199 -0.01659 + 997 O . CYS A 128 ? 0.32651 0.33735 0.43187 0.02853 -0.01157 -0.02294 + 998 CB . CYS A 128 ? 0.35284 0.31919 0.40699 0.01145 -0.00267 -0.00091 + 999 SG . CYS A 128 ? 0.50460 0.45164 0.53198 0.00599 -0.00090 0.00968 + 1000 N . ALA A 129 ? 0.37352 0.34729 0.45024 0.03150 -0.00993 -0.01832 + 1001 CA . ALA A 129 ? 0.31802 0.31113 0.41171 0.03780 -0.00617 -0.02901 + 1002 C . ALA A 129 ? 0.36512 0.35494 0.45123 0.03010 0.00388 -0.02786 + 1003 O . ALA A 129 ? 0.33890 0.30330 0.40696 0.02532 0.00249 -0.02225 + 1004 CB . ALA A 129 ? 0.31713 0.29860 0.41003 0.05609 -0.01853 -0.03781 + 1005 N . MET A 130 ? 0.22355 0.24040 0.32313 0.02803 0.01392 -0.03308 + 1006 CA . MET A 130 ? 0.22410 0.24020 0.31490 0.02428 0.02181 -0.03448 + 1007 C . MET A 130 ? 0.32754 0.33226 0.41381 0.03795 0.01581 -0.04568 + 1008 O . MET A 130 ? 0.26946 0.29385 0.36898 0.05069 0.01571 -0.05699 + 1009 CB . MET A 130 ? 0.29270 0.33888 0.39362 0.01822 0.03457 -0.03487 + 1010 CG . MET A 130 ? 0.31267 0.35817 0.39975 0.01549 0.04194 -0.03573 + 1011 SD . MET A 130 ? 0.31508 0.33570 0.38345 0.00518 0.03890 -0.02635 + 1012 CE . MET A 130 ? 0.23549 0.26416 0.30737 -0.00569 0.04322 -0.01507 + 1013 N . ARG A 131 ? 0.27629 0.25013 0.34506 0.03540 0.01016 -0.04372 + 1014 CA . ARG A 131 ? 0.29550 0.24773 0.35647 0.04800 0.00070 -0.05436 + 1015 C . ARG A 131 ? 0.31654 0.28774 0.37944 0.05538 0.00712 -0.06747 + 1016 O . ARG A 131 ? 0.27335 0.27025 0.33934 0.04816 0.01944 -0.06544 + 1017 CB . ARG A 131 ? 0.33690 0.24899 0.37921 0.03857 -0.00707 -0.04757 + 1018 CG . ARG A 131 ? 0.39974 0.29609 0.43502 0.02819 -0.00946 -0.03238 + 1019 CD . ARG A 131 ? 0.40977 0.28953 0.44131 0.04117 -0.02085 -0.03215 + 1020 NE . ARG A 131 ? 0.50606 0.34687 0.52298 0.05025 -0.03406 -0.03746 + 1021 CZ . ARG A 131 ? 0.58294 0.40412 0.59412 0.06783 -0.04783 -0.04157 + 1022 NH1 . ARG A 131 ? 0.45711 0.29797 0.47823 0.07780 -0.05031 -0.04170 + 1023 NH2 . ARG A 131 ? 0.64792 0.42705 0.64271 0.07648 -0.06150 -0.04675 + 1024 N . HIS A 132 ? 0.32546 0.28060 0.38282 0.07135 -0.00239 -0.08126 + 1025 CA . HIS A 132 ? 0.32845 0.29932 0.38320 0.08169 0.00228 -0.09644 + 1026 C . HIS A 132 ? 0.36372 0.32757 0.40443 0.06831 0.00646 -0.09321 + 1027 O . HIS A 132 ? 0.32500 0.31274 0.36221 0.07168 0.01576 -0.10019 + 1028 CB . HIS A 132 ? 0.36821 0.31413 0.41598 0.10308 -0.01269 -0.11339 + 1029 CG . HIS A 132 ? 0.51822 0.47084 0.55674 0.11485 -0.01120 -0.13104 + 1030 ND1 . HIS A 132 ? 0.57812 0.57530 0.62633 0.12992 0.00016 -0.14457 + 1031 CD2 . HIS A 132 ? 0.60316 0.52500 0.62295 0.11366 -0.01981 -0.13831 + 1032 CE1 . HIS A 132 ? 0.49404 0.48668 0.52635 0.13967 -0.00127 -0.15960 + 1033 NE2 . HIS A 132 ? 0.61476 0.56056 0.63010 0.13027 -0.01469 -0.15682 + 1034 N . ASN A 133 ? 0.32837 0.26259 0.36071 0.05328 -0.00009 -0.08290 + 1035 CA . ASN A 133 ? 0.35596 0.28669 0.37915 0.04068 0.00142 -0.08111 + 1036 C . ASN A 133 ? 0.29588 0.24810 0.32388 0.02620 0.01216 -0.06668 + 1037 O . ASN A 133 ? 0.29317 0.24148 0.31629 0.01492 0.01108 -0.06310 + 1038 CB . ASN A 133 ? 0.35097 0.24133 0.36562 0.03134 -0.01200 -0.08037 + 1039 CG . ASN A 133 ? 0.36233 0.23622 0.37943 0.01880 -0.01376 -0.06406 + 1040 OD1 . ASN A 133 ? 0.34125 0.23368 0.36604 0.01793 -0.00633 -0.05446 + 1041 ND2 . ASN A 133 ? 0.39572 0.23374 0.40467 0.00806 -0.02373 -0.06086 + 1042 N . PHE A 134 ? 0.32051 0.29483 0.35897 0.02696 0.02073 -0.05975 + 1043 CA . PHE A 134 ? 0.25283 0.24386 0.29414 0.01579 0.02938 -0.04752 + 1044 C . PHE A 134 ? 0.32339 0.29962 0.36368 0.00354 0.02515 -0.03711 + 1045 O . PHE A 134 ? 0.32052 0.30464 0.35834 -0.00410 0.02849 -0.03122 + 1046 CB . PHE A 134 ? 0.25346 0.25974 0.28467 0.01508 0.03646 -0.04939 + 1047 CG . PHE A 134 ? 0.29843 0.32836 0.33021 0.02406 0.04616 -0.05555 + 1048 CD1 . PHE A 134 ? 0.24675 0.29798 0.28986 0.02007 0.05599 -0.04801 + 1049 CD2 . PHE A 134 ? 0.27980 0.31245 0.30132 0.03584 0.04567 -0.06973 + 1050 CE1 . PHE A 134 ? 0.25385 0.33286 0.30036 0.02536 0.06743 -0.05296 + 1051 CE2 . PHE A 134 ? 0.28726 0.34795 0.30914 0.04448 0.05719 -0.07591 + 1052 CZ . PHE A 134 ? 0.27368 0.35970 0.30925 0.03808 0.06923 -0.06675 + 1053 N . THR A 135 ? 0.31920 0.27459 0.35982 0.00267 0.01785 -0.03477 + 1054 CA . THR A 135 ? 0.28853 0.23480 0.32783 -0.00846 0.01669 -0.02365 + 1055 C . THR A 135 ? 0.24771 0.19230 0.29014 -0.00426 0.01544 -0.01782 + 1056 O . THR A 135 ? 0.31330 0.26307 0.36188 0.00682 0.01367 -0.02334 + 1057 CB . THR A 135 ? 0.29099 0.21113 0.32306 -0.01671 0.00950 -0.02326 + 1058 OG1 . THR A 135 ? 0.37270 0.26664 0.39892 -0.00821 0.00077 -0.02703 + 1059 CG2 . THR A 135 ? 0.31305 0.23571 0.34408 -0.02064 0.00780 -0.03181 + 1060 N . ILE A 136 ? 0.32714 0.26789 0.36577 -0.01219 0.01605 -0.00793 + 1061 CA . ILE A 136 ? 0.33012 0.26532 0.36666 -0.00788 0.01255 -0.00259 + 1062 C . ILE A 136 ? 0.33880 0.25276 0.36074 -0.01604 0.01021 0.00698 + 1063 O . ILE A 136 ? 0.36872 0.28234 0.38790 -0.02806 0.01423 0.01048 + 1064 CB . ILE A 136 ? 0.27709 0.23335 0.32100 -0.00769 0.01674 -0.00017 + 1065 CG1 . ILE A 136 ? 0.26973 0.23272 0.30904 -0.01669 0.02181 0.00546 + 1066 CG2 . ILE A 136 ? 0.28182 0.25822 0.33889 -0.00382 0.02089 -0.00668 + 1067 CD1 . ILE A 136 ? 0.23211 0.20815 0.27507 -0.01506 0.02309 0.00669 + 1068 N . LYS A 137 ? 0.36014 0.25833 0.37258 -0.00967 0.00367 0.01128 + 1069 CA . LYS A 137 ? 0.41509 0.29041 0.40757 -0.01685 0.00205 0.02293 + 1070 C . LYS A 137 ? 0.41105 0.30073 0.39910 -0.01476 0.00466 0.02784 + 1071 O . LYS A 137 ? 0.45856 0.34263 0.44149 -0.00344 -0.00319 0.02732 + 1072 CB . LYS A 137 ? 0.36376 0.20241 0.34105 -0.00868 -0.01017 0.02435 + 1073 CG . LYS A 137 ? 0.51419 0.33963 0.49756 -0.00471 -0.01557 0.01422 + 1074 CD . LYS A 137 ? 0.50266 0.28037 0.46501 -0.00079 -0.02869 0.01760 + 1075 CE . LYS A 137 ? 0.61888 0.38804 0.57984 0.02291 -0.04185 0.01015 + 1076 NZ . LYS A 137 ? 0.59901 0.31670 0.53837 0.03084 -0.05772 0.01058 + 1077 N . GLY A 138 ? 0.36110 0.27065 0.35172 -0.02386 0.01414 0.03046 + 1078 CA . GLY A 138 ? 0.38540 0.30860 0.37062 -0.02032 0.01613 0.03249 + 1079 C . GLY A 138 ? 0.41279 0.33602 0.38065 -0.02946 0.02344 0.04220 + 1080 O . GLY A 138 ? 0.43022 0.33576 0.38652 -0.03993 0.02556 0.05065 + 1081 N . SER A 139 ? 0.34621 0.28910 0.31144 -0.02597 0.02746 0.04078 + 1082 CA . SER A 139 ? 0.42534 0.37803 0.37502 -0.03267 0.03691 0.04803 + 1083 C . SER A 139 ? 0.38223 0.36753 0.34593 -0.03024 0.04290 0.03957 + 1084 O . SER A 139 ? 0.40704 0.39954 0.36854 -0.01808 0.03866 0.03302 + 1085 CB . SER A 139 ? 0.39998 0.33915 0.32241 -0.02424 0.03271 0.05367 + 1086 OG . SER A 139 ? 0.52510 0.47476 0.42860 -0.03175 0.04439 0.06214 + 1087 N . PHE A 140 ? 0.31009 0.31320 0.28820 -0.04082 0.05049 0.03847 + 1088 CA . PHE A 140 ? 0.32514 0.35840 0.31795 -0.03631 0.05369 0.02910 + 1089 C . PHE A 140 ? 0.38332 0.44476 0.38046 -0.04774 0.06577 0.03135 + 1090 O . PHE A 140 ? 0.36192 0.41972 0.36361 -0.06446 0.07022 0.03771 + 1091 CB . PHE A 140 ? 0.28858 0.32137 0.29987 -0.03510 0.04823 0.02202 + 1092 CG . PHE A 140 ? 0.33317 0.34757 0.34445 -0.02560 0.03918 0.01912 + 1093 CD1 . PHE A 140 ? 0.34414 0.36141 0.35417 -0.01442 0.03439 0.01367 + 1094 CD2 . PHE A 140 ? 0.35316 0.34865 0.36698 -0.02821 0.03519 0.02083 + 1095 CE1 . PHE A 140 ? 0.28278 0.28632 0.29629 -0.00985 0.02711 0.01161 + 1096 CE2 . PHE A 140 ? 0.31670 0.30384 0.33483 -0.02080 0.02889 0.01738 + 1097 CZ . PHE A 140 ? 0.25872 0.25094 0.27785 -0.01354 0.02551 0.01357 + 1098 N . LEU A 141 ? 0.37463 0.46499 0.37152 -0.03881 0.07052 0.02500 + 1099 CA . LEU A 141 ? 0.32724 0.45674 0.33335 -0.04691 0.08311 0.02379 + 1100 C . LEU A 141 ? 0.33293 0.49116 0.36190 -0.03726 0.07939 0.00945 + 1101 O . LEU A 141 ? 0.24532 0.38714 0.27851 -0.02676 0.06780 0.00339 + 1102 CB . LEU A 141 ? 0.32665 0.47154 0.31198 -0.04073 0.09201 0.02598 + 1103 CG . LEU A 141 ? 0.35115 0.46934 0.30691 -0.04875 0.09606 0.04136 + 1104 CD1 . LEU A 141 ? 0.43202 0.56952 0.36454 -0.03772 0.10387 0.04019 + 1105 CD2 . LEU A 141 ? 0.39944 0.51369 0.35734 -0.07518 0.10599 0.05541 + 1106 N . ASN A 142 ? 0.33003 0.53256 0.37299 -0.04049 0.08922 0.00414 + 1107 CA . ASN A 142 ? 0.33766 0.57024 0.40001 -0.02625 0.08372 -0.01135 + 1108 C . ASN A 142 ? 0.30063 0.52286 0.34857 -0.00039 0.07418 -0.02049 + 1109 O . ASN A 142 ? 0.27255 0.49393 0.30175 0.00745 0.07796 -0.01985 + 1110 CB . ASN A 142 ? 0.25772 0.54742 0.34007 -0.03272 0.09657 -0.01724 + 1111 CG . ASN A 142 ? 0.38133 0.68428 0.48671 -0.05824 0.10123 -0.01288 + 1112 OD1 . ASN A 142 ? 0.56064 0.83921 0.67278 -0.06248 0.09046 -0.01316 + 1113 ND2 . ASN A 142 ? 0.43300 0.77547 0.55012 -0.07620 0.11748 -0.00927 + 1114 N . GLY A 143 ? 0.22790 0.43863 0.28172 0.01250 0.06073 -0.02873 + 1115 CA . GLY A 143 ? 0.30468 0.49772 0.34464 0.03478 0.04912 -0.03687 + 1116 C . GLY A 143 ? 0.29378 0.43969 0.31694 0.03419 0.04106 -0.02948 + 1117 O . GLY A 143 ? 0.30247 0.43061 0.31299 0.04947 0.03137 -0.03548 + 1118 N . SER A 144 ? 0.22602 0.35198 0.25002 0.01754 0.04368 -0.01811 + 1119 CA . SER A 144 ? 0.24227 0.33115 0.25579 0.01703 0.03630 -0.01271 + 1120 C . SER A 144 ? 0.26365 0.33324 0.28305 0.01699 0.02805 -0.01276 + 1121 O . SER A 144 ? 0.24648 0.29062 0.26110 0.01594 0.02256 -0.00936 + 1122 CB . SER A 144 ? 0.21958 0.29668 0.22852 0.00274 0.04229 -0.00165 + 1123 OG . SER A 144 ? 0.23745 0.31811 0.25856 -0.01116 0.04678 0.00280 + 1124 N . CYS A 145 ? 0.29184 0.37514 0.32110 0.01791 0.02717 -0.01665 + 1125 CA . CYS A 145 ? 0.23982 0.30445 0.26877 0.01848 0.02013 -0.01554 + 1126 C . CYS A 145 ? 0.25587 0.29668 0.27270 0.02992 0.00994 -0.01759 + 1127 O . CYS A 145 ? 0.22592 0.27050 0.23689 0.04328 0.00490 -0.02503 + 1128 CB . CYS A 145 ? 0.22596 0.31066 0.26414 0.02063 0.01855 -0.02098 + 1129 SG . CYS A 145 ? 0.27064 0.37171 0.32374 0.00234 0.02684 -0.01817 + 1130 N . GLY A 146 ? 0.21645 0.23253 0.22922 0.02419 0.00692 -0.01140 + 1131 CA . GLY A 146 ? 0.30584 0.29446 0.30817 0.02855 -0.00198 -0.01062 + 1132 C . GLY A 146 ? 0.26450 0.24204 0.26822 0.02233 -0.00197 -0.00824 + 1133 O . GLY A 146 ? 0.24591 0.20025 0.24526 0.02050 -0.00906 -0.00664 + 1134 N . SER A 147 ? 0.25586 0.24805 0.26477 0.01866 0.00456 -0.00788 + 1135 CA . SER A 147 ? 0.22909 0.21227 0.24001 0.01338 0.00330 -0.00560 + 1136 C . SER A 147 ? 0.25835 0.23355 0.27863 0.00261 0.00512 0.00011 + 1137 O . SER A 147 ? 0.23879 0.21992 0.26270 -0.00203 0.01114 0.00334 + 1138 CB . SER A 147 ? 0.22417 0.22069 0.23428 0.01166 0.00977 -0.00394 + 1139 OG . SER A 147 ? 0.24391 0.25249 0.24429 0.02066 0.01067 -0.00880 + 1140 N . VAL A 148 ? 0.22450 0.18924 0.24952 -0.00117 -0.00020 0.00002 + 1141 CA . VAL A 148 ? 0.26740 0.23027 0.30361 -0.01178 0.00272 0.00446 + 1142 C . VAL A 148 ? 0.24978 0.22172 0.29924 -0.01486 0.00289 0.00315 + 1143 O . VAL A 148 ? 0.22450 0.19567 0.27184 -0.00939 -0.00340 -0.00075 + 1144 CB . VAL A 148 ? 0.30412 0.24823 0.33832 -0.01699 -0.00375 0.00605 + 1145 CG1 . VAL A 148 ? 0.24963 0.18069 0.26743 -0.01113 -0.00590 0.00771 + 1146 CG2 . VAL A 148 ? 0.24908 0.18236 0.28406 -0.01452 -0.01557 -0.00023 + 1147 N . GLY A 149 ? 0.22957 0.21110 0.29093 -0.02156 0.00958 0.00556 + 1148 CA . GLY A 149 ? 0.23508 0.22830 0.31269 -0.02275 0.00867 0.00252 + 1149 C . GLY A 149 ? 0.21572 0.21501 0.30999 -0.03346 0.00882 0.00269 + 1150 O . GLY A 149 ? 0.22206 0.21691 0.31296 -0.04180 0.01446 0.00820 + 1151 N . PHE A 150 ? 0.20951 0.21939 0.32139 -0.03397 0.00227 -0.00299 + 1152 CA . PHE A 150 ? 0.21334 0.23137 0.34511 -0.04731 0.00103 -0.00365 + 1153 C . PHE A 150 ? 0.20818 0.25206 0.36668 -0.04564 -0.00317 -0.01210 + 1154 O . PHE A 150 ? 0.20373 0.24967 0.35957 -0.03187 -0.00985 -0.01745 + 1155 CB . PHE A 150 ? 0.23056 0.22525 0.35445 -0.05122 -0.01076 -0.00433 + 1156 CG . PHE A 150 ? 0.23351 0.22192 0.35203 -0.03904 -0.02503 -0.01281 + 1157 CD1 . PHE A 150 ? 0.29670 0.27301 0.39053 -0.02519 -0.02642 -0.01276 + 1158 CD2 . PHE A 150 ? 0.27915 0.27651 0.41708 -0.04173 -0.03691 -0.02119 + 1159 CE1 . PHE A 150 ? 0.25959 0.23081 0.34338 -0.01378 -0.03789 -0.01946 + 1160 CE2 . PHE A 150 ? 0.24811 0.23847 0.37614 -0.02867 -0.05121 -0.02931 + 1161 CZ . PHE A 150 ? 0.24921 0.22546 0.34774 -0.01447 -0.05093 -0.02770 + 1162 N . ASN A 151 ? 0.21259 0.27664 0.39651 -0.06014 0.00074 -0.01288 + 1163 CA . ASN A 151 ? 0.21158 0.30480 0.42810 -0.06142 -0.00613 -0.02308 + 1164 C . ASN A 151 ? 0.26144 0.35105 0.49347 -0.07964 -0.01379 -0.02373 + 1165 O . ASN A 151 ? 0.30709 0.37191 0.52467 -0.09239 -0.01086 -0.01466 + 1166 CB . ASN A 151 ? 0.22336 0.35560 0.46388 -0.06318 0.00751 -0.02593 + 1167 CG . ASN A 151 ? 0.23329 0.36664 0.46112 -0.04319 0.01020 -0.02904 + 1168 OD1 . ASN A 151 ? 0.23867 0.38012 0.47421 -0.02780 -0.00045 -0.03839 + 1169 ND2 . ASN A 151 ? 0.27359 0.39586 0.48037 -0.04307 0.02260 -0.02152 + 1170 N . ILE A 152 ? 0.22993 0.34227 0.49123 -0.08052 -0.02571 -0.03521 + 1171 CA . ILE A 152 ? 0.24842 0.35933 0.52970 -0.09972 -0.03567 -0.03830 + 1172 C . ILE A 152 ? 0.32571 0.48787 0.65517 -0.11120 -0.03299 -0.04688 + 1173 O . ILE A 152 ? 0.40153 0.59275 0.74850 -0.09463 -0.03957 -0.05886 + 1174 CB . ILE A 152 ? 0.28629 0.37085 0.55411 -0.08856 -0.05912 -0.04747 + 1175 CG1 . ILE A 152 ? 0.36909 0.40969 0.59211 -0.07787 -0.05959 -0.04002 + 1176 CG2 . ILE A 152 ? 0.32504 0.40891 0.61741 -0.10872 -0.07248 -0.05378 + 1177 CD1 . ILE A 152 ? 0.30158 0.31666 0.50622 -0.06580 -0.08028 -0.04924 + 1178 N . ASP A 153 ? 0.44867 0.62244 0.79916 -0.13945 -0.02338 -0.04061 + 1179 CA . ASP A 153 ? 0.49730 0.72562 0.89918 -0.15631 -0.01917 -0.04860 + 1180 C . ASP A 153 ? 0.44853 0.66223 0.86237 -0.17776 -0.03493 -0.05080 + 1181 O . ASP A 153 ? 0.56973 0.76365 0.97251 -0.20318 -0.02686 -0.03709 + 1182 CB . ASP A 153 ? 0.54657 0.80241 0.95455 -0.17235 0.00854 -0.03657 + 1183 CG . ASP A 153 ? 0.77133 1.02283 1.15132 -0.15176 0.02284 -0.03189 + 1184 OD1 . ASP A 153 ? 0.77545 1.04129 1.15691 -0.12533 0.01666 -0.04338 + 1185 OD2 . ASP A 153 ? 0.78198 1.01093 1.13387 -0.16103 0.03811 -0.01628 + 1186 N . TYR A 154 ? 0.57115 0.78963 0.99787 -0.16511 -0.05855 -0.06734 + 1187 CA . TYR A 154 ? 0.45511 0.65321 0.88362 -0.17862 -0.07777 -0.07266 + 1188 C . TYR A 154 ? 0.51138 0.64392 0.90131 -0.18159 -0.08600 -0.06508 + 1189 O . TYR A 154 ? 0.57490 0.67844 0.94407 -0.15998 -0.10382 -0.07313 + 1190 CB . TYR A 154 ? 0.51538 0.74381 0.96952 -0.20996 -0.06805 -0.06723 + 1191 CG . TYR A 154 ? 0.55973 0.78478 1.02801 -0.22096 -0.08990 -0.07885 + 1192 CD1 . TYR A 154 ? 0.62146 0.87195 1.10996 -0.20078 -0.10975 -0.09803 + 1193 CD2 . TYR A 154 ? 0.56136 0.75529 1.01992 -0.25079 -0.09118 -0.07153 + 1194 CE1 . TYR A 154 ? 0.79515 1.04315 1.29605 -0.20984 -0.13038 -0.10962 + 1195 CE2 . TYR A 154 ? 0.69457 0.88468 1.16638 -0.26126 -0.11142 -0.08384 + 1196 CZ . TYR A 154 ? 0.66471 0.88357 1.15879 -0.24069 -0.13110 -0.10279 + 1197 OH . TYR A 154 ? 0.73807 0.95371 1.24492 -0.25008 -0.15210 -0.11576 + 1198 N . ASP A 155 ? 0.49410 0.60191 0.87001 -0.20650 -0.07393 -0.04979 + 1199 CA . ASP A 155 ? 0.57621 0.61919 0.91310 -0.20730 -0.08297 -0.04314 + 1200 C . ASP A 155 ? 0.47889 0.49601 0.78640 -0.20788 -0.06493 -0.02443 + 1201 O . ASP A 155 ? 0.51395 0.47720 0.78578 -0.20438 -0.07262 -0.01853 + 1202 CB . ASP A 155 ? 0.61032 0.63085 0.94705 -0.23279 -0.09008 -0.04324 + 1203 CG . ASP A 155 ? 0.60413 0.65099 0.95711 -0.26511 -0.06679 -0.03151 + 1204 OD1 . ASP A 155 ? 0.59507 0.68043 0.95797 -0.26597 -0.04578 -0.02332 + 1205 OD2 . ASP A 155 ? 0.64189 0.67064 0.99674 -0.28942 -0.06905 -0.03144 + 1206 N . CYS A 156 ? 0.45342 0.43163 0.73068 -0.02493 -0.05857 0.03372 + 1207 CA . CYS A 156 ? 0.42049 0.39565 0.67668 -0.03086 -0.05032 0.04508 + 1208 C . CYS A 156 ? 0.35692 0.33589 0.57842 -0.02416 -0.04078 0.03755 + 1209 O . CYS A 156 ? 0.34975 0.33717 0.55984 -0.02196 -0.02956 0.03440 + 1210 CB . CYS A 156 ? 0.41406 0.39521 0.67441 -0.04298 -0.03652 0.06385 + 1211 SG . CYS A 156 ? 0.45970 0.43727 0.69552 -0.04930 -0.02800 0.07862 + 1212 N . VAL A 157 ? 0.31935 0.29202 0.52583 -0.02118 -0.04571 0.03502 + 1213 CA . VAL A 157 ? 0.26983 0.24579 0.44641 -0.01594 -0.03762 0.02918 + 1214 C . VAL A 157 ? 0.29958 0.27587 0.45847 -0.02372 -0.02511 0.04165 + 1215 O . VAL A 157 ? 0.30836 0.27793 0.46865 -0.02855 -0.02916 0.05012 + 1216 CB . VAL A 157 ? 0.26852 0.24009 0.43966 -0.00721 -0.05014 0.01812 + 1217 CG1 . VAL A 157 ? 0.25768 0.23475 0.40147 -0.00217 -0.04121 0.01263 + 1218 CG2 . VAL A 157 ? 0.23452 0.20630 0.42449 0.00199 -0.06478 0.00539 + 1219 N . SER A 158 ? 0.30083 0.28467 0.44285 -0.02399 -0.01091 0.04226 + 1220 CA . SER A 158 ? 0.33941 0.32493 0.46164 -0.02857 0.00039 0.05078 + 1221 C . SER A 158 ? 0.26743 0.25150 0.36792 -0.02306 0.00104 0.04247 + 1222 O . SER A 158 ? 0.28368 0.27252 0.37378 -0.01885 0.00709 0.03555 + 1223 CB . SER A 158 ? 0.28711 0.28229 0.40542 -0.03137 0.01423 0.05540 + 1224 OG . SER A 158 ? 0.48926 0.48817 0.62575 -0.03826 0.01627 0.06696 + 1225 N . PHE A 159 ? 0.28712 0.26466 0.38208 -0.02326 -0.00551 0.04362 + 1226 CA . PHE A 159 ? 0.23777 0.21512 0.31380 -0.01919 -0.00436 0.03713 + 1227 C . PHE A 159 ? 0.28568 0.26613 0.34382 -0.02231 0.00774 0.04224 + 1228 O . PHE A 159 ? 0.30278 0.28253 0.35877 -0.02728 0.01129 0.05249 + 1229 CB . PHE A 159 ? 0.28849 0.25851 0.36513 -0.01802 -0.01578 0.03615 + 1230 CG . PHE A 159 ? 0.23561 0.20314 0.32856 -0.01265 -0.02959 0.02823 + 1231 CD1 . PHE A 159 ? 0.29991 0.27271 0.38912 -0.00408 -0.03296 0.01598 + 1232 CD2 . PHE A 159 ? 0.22494 0.18567 0.33774 -0.01556 -0.03968 0.03314 + 1233 CE1 . PHE A 159 ? 0.28744 0.25985 0.39037 0.00304 -0.04638 0.00717 + 1234 CE2 . PHE A 159 ? 0.25050 0.20864 0.37947 -0.00923 -0.05442 0.02390 + 1235 CZ . PHE A 159 ? 0.27945 0.24397 0.40245 0.00087 -0.05791 0.01009 + 1236 N . CYS A 160 ? 0.22100 0.20529 0.26673 -0.01882 0.01354 0.03531 + 1237 CA . CYS A 160 ? 0.26461 0.25157 0.29483 -0.02036 0.02323 0.03766 + 1238 C . CYS A 160 ? 0.27856 0.26439 0.29544 -0.01766 0.02310 0.03142 + 1239 O . CYS A 160 ? 0.26178 0.24847 0.26651 -0.01838 0.02864 0.03250 + 1240 CB . CYS A 160 ? 0.25675 0.24991 0.28764 -0.01984 0.03193 0.03652 + 1241 SG . CYS A 160 ? 0.27025 0.26533 0.30456 -0.01411 0.03083 0.02638 + 1242 N . TYR A 161 ? 0.23224 0.21746 0.25187 -0.01409 0.01674 0.02472 + 1243 CA . TYR A 161 ? 0.25005 0.23654 0.26047 -0.01202 0.01767 0.01924 + 1244 C . TYR A 161 ? 0.22149 0.20772 0.23535 -0.00888 0.00855 0.01464 + 1245 O . TYR A 161 ? 0.23679 0.22404 0.26054 -0.00577 0.00222 0.01222 + 1246 CB . TYR A 161 ? 0.20326 0.19446 0.21326 -0.00979 0.02368 0.01527 + 1247 CG . TYR A 161 ? 0.25467 0.24793 0.25926 -0.00854 0.02479 0.01106 + 1248 CD1 . TYR A 161 ? 0.29867 0.28991 0.29518 -0.01069 0.02864 0.01101 + 1249 CD2 . TYR A 161 ? 0.24082 0.23932 0.24966 -0.00471 0.02178 0.00712 + 1250 CE1 . TYR A 161 ? 0.26481 0.25769 0.26021 -0.01034 0.02887 0.00747 + 1251 CE2 . TYR A 161 ? 0.20992 0.21202 0.21663 -0.00445 0.02352 0.00492 + 1252 CZ . TYR A 161 ? 0.28036 0.27889 0.28166 -0.00791 0.02681 0.00528 + 1253 OH . TYR A 161 ? 0.26835 0.27014 0.27117 -0.00843 0.02773 0.00335 + 1254 N . MET A 162 ? 0.27433 0.25995 0.28069 -0.00884 0.00713 0.01236 + 1255 CA . MET A 162 ? 0.28485 0.27329 0.29392 -0.00503 -0.00028 0.00650 + 1256 C . MET A 162 ? 0.25052 0.24389 0.25452 -0.00479 0.00390 0.00279 + 1257 O . MET A 162 ? 0.24376 0.23383 0.24038 -0.00767 0.00716 0.00401 + 1258 CB . MET A 162 ? 0.25930 0.24116 0.26800 -0.00541 -0.00940 0.00778 + 1259 CG . MET A 162 ? 0.30156 0.28708 0.31239 -0.00081 -0.01765 0.00049 + 1260 SD . MET A 162 ? 0.31748 0.29351 0.33032 -0.00005 -0.03104 0.00142 + 1261 CE . MET A 162 ? 0.20661 0.18145 0.23483 0.00315 -0.03920 0.00046 + 1262 N . HIS A 163 ? 0.24247 0.24464 0.25133 -0.00091 0.00356 -0.00157 + 1263 CA . HIS A 163 ? 0.26599 0.27418 0.27399 -0.00162 0.00870 -0.00313 + 1264 C . HIS A 163 ? 0.29477 0.30384 0.30165 -0.00199 0.00401 -0.00664 + 1265 O . HIS A 163 ? 0.25663 0.26732 0.26549 0.00123 -0.00384 -0.01002 + 1266 CB . HIS A 163 ? 0.23663 0.25629 0.25030 0.00290 0.01106 -0.00452 + 1267 CG . HIS A 163 ? 0.26381 0.29032 0.27949 0.00123 0.01679 -0.00370 + 1268 ND1 . HIS A 163 ? 0.26444 0.28587 0.27876 -0.00339 0.02312 -0.00051 + 1269 CD2 . HIS A 163 ? 0.26737 0.30587 0.28819 0.00342 0.01670 -0.00533 + 1270 CE1 . HIS A 163 ? 0.29680 0.32524 0.31671 -0.00467 0.02616 0.00036 + 1271 NE2 . HIS A 163 ? 0.29734 0.33713 0.32138 -0.00091 0.02312 -0.00188 + 1272 N . HIS A 164 ? 0.25122 0.25925 0.25617 -0.00536 0.00784 -0.00680 + 1273 CA . HIS A 164 ? 0.24443 0.25263 0.24900 -0.00587 0.00320 -0.01086 + 1274 C . HIS A 164 ? 0.25672 0.27307 0.26932 -0.00742 0.00651 -0.01265 + 1275 O . HIS A 164 ? 0.33753 0.36073 0.35537 -0.00618 0.00237 -0.01666 + 1276 CB . HIS A 164 ? 0.20678 0.20417 0.20157 -0.00793 0.00174 -0.01023 + 1277 CG . HIS A 164 ? 0.28020 0.27087 0.26876 -0.00658 -0.00441 -0.00832 + 1278 ND1 . HIS A 164 ? 0.28231 0.26947 0.27037 -0.00685 -0.00349 -0.00306 + 1279 CD2 . HIS A 164 ? 0.27102 0.25737 0.25489 -0.00513 -0.01207 -0.01028 + 1280 CE1 . HIS A 164 ? 0.26928 0.25002 0.25372 -0.00629 -0.01018 -0.00082 + 1281 NE2 . HIS A 164 ? 0.40512 0.38488 0.38582 -0.00494 -0.01550 -0.00505 + 1282 N . MET A 165 ? 0.25917 0.27495 0.27437 -0.01025 0.01331 -0.00960 + 1283 CA . MET A 165 ? 0.26042 0.28169 0.28572 -0.01302 0.01534 -0.01024 + 1284 C . MET A 165 ? 0.29359 0.31521 0.32367 -0.01529 0.02264 -0.00504 + 1285 O . MET A 165 ? 0.28067 0.29673 0.30449 -0.01462 0.02584 -0.00240 + 1286 CB . MET A 165 ? 0.25991 0.27368 0.28370 -0.01499 0.01076 -0.01509 + 1287 CG . MET A 165 ? 0.28483 0.28718 0.29960 -0.01573 0.01217 -0.01490 + 1288 SD . MET A 165 ? 0.53735 0.53227 0.54717 -0.01492 0.00511 -0.02229 + 1289 CE . MET A 165 ? 0.49001 0.47754 0.49737 -0.01547 0.00871 -0.02248 + 1290 N . VAL A 166 ? 0.30710 0.33556 0.34978 -0.01813 0.02490 -0.00318 + 1291 CA . VAL A 166 ? 0.24330 0.27084 0.29310 -0.02108 0.03065 0.00256 + 1292 C . VAL A 166 ? 0.26890 0.28860 0.32674 -0.02552 0.02757 -0.00044 + 1293 O . VAL A 166 ? 0.29123 0.31261 0.35459 -0.02659 0.02240 -0.00547 + 1294 CB . VAL A 166 ? 0.25591 0.29900 0.31591 -0.02061 0.03599 0.00944 + 1295 CG1 . VAL A 166 ? 0.26588 0.32074 0.33849 -0.02239 0.03391 0.00809 + 1296 CG2 . VAL A 166 ? 0.21953 0.26029 0.28628 -0.02357 0.04176 0.01724 + 1297 N . LEU A 167 ? 0.28119 0.29206 0.34012 -0.02725 0.02951 0.00144 + 1298 CA . LEU A 167 ? 0.29703 0.29862 0.36342 -0.02999 0.02488 -0.00306 + 1299 C . LEU A 167 ? 0.29592 0.30065 0.38286 -0.03519 0.02658 0.00305 + 1300 O . LEU A 167 ? 0.34034 0.35380 0.43230 -0.03615 0.03308 0.01231 + 1301 CB . LEU A 167 ? 0.28356 0.27330 0.33852 -0.02754 0.02451 -0.00614 + 1302 CG . LEU A 167 ? 0.37406 0.36052 0.41107 -0.02322 0.02218 -0.01161 + 1303 CD1 . LEU A 167 ? 0.39167 0.37039 0.41868 -0.02049 0.02345 -0.01346 + 1304 CD2 . LEU A 167 ? 0.43765 0.42265 0.47483 -0.02246 0.01474 -0.01925 + 1305 N . PRO A 168 ? 0.33772 0.33596 0.43790 -0.03828 0.02037 -0.00158 + 1306 CA . PRO A 168 ? 0.40200 0.40281 0.52596 -0.04447 0.02124 0.00566 + 1307 C . PRO A 168 ? 0.41595 0.41290 0.54176 -0.04565 0.02683 0.01513 + 1308 O . PRO A 168 ? 0.45017 0.45388 0.59259 -0.05033 0.03097 0.02601 + 1309 CB . PRO A 168 ? 0.40371 0.39403 0.53958 -0.04600 0.01095 -0.00401 + 1310 CG . PRO A 168 ? 0.31775 0.30736 0.43808 -0.04086 0.00575 -0.01512 + 1311 CD . PRO A 168 ? 0.29868 0.28856 0.39454 -0.03592 0.01149 -0.01346 + 1312 N . THR A 169 ? 0.31603 0.30328 0.42565 -0.04135 0.02724 0.01199 + 1313 CA . THR A 169 ? 0.39153 0.37435 0.50170 -0.04146 0.03169 0.01988 + 1314 C . THR A 169 ? 0.40360 0.39775 0.50426 -0.03883 0.04057 0.02876 + 1315 O . THR A 169 ? 0.35474 0.34636 0.45416 -0.03787 0.04453 0.03569 + 1316 CB . THR A 169 ? 0.40161 0.37090 0.49958 -0.03714 0.02806 0.01175 + 1317 OG1 . THR A 169 ? 0.32849 0.29994 0.40646 -0.03210 0.02878 0.00506 + 1318 CG2 . THR A 169 ? 0.27762 0.23567 0.38721 -0.03829 0.01826 0.00304 + 1319 N . GLY A 170 ? 0.35250 0.35886 0.44658 -0.03668 0.04271 0.02790 + 1320 CA . GLY A 170 ? 0.27947 0.29706 0.36411 -0.03226 0.04916 0.03369 + 1321 C . GLY A 170 ? 0.32465 0.33807 0.39041 -0.02652 0.04886 0.02774 + 1322 O . GLY A 170 ? 0.38042 0.40314 0.43885 -0.02187 0.05205 0.02999 + 1323 N . VAL A 171 ? 0.30821 0.30910 0.36689 -0.02622 0.04484 0.02024 + 1324 CA . VAL A 171 ? 0.30309 0.30113 0.34635 -0.02177 0.04493 0.01582 + 1325 C . VAL A 171 ? 0.28725 0.28982 0.32477 -0.02059 0.04169 0.01103 + 1326 O . VAL A 171 ? 0.26393 0.27037 0.30824 -0.02281 0.03876 0.00934 + 1327 CB . VAL A 171 ? 0.25354 0.23945 0.29146 -0.02121 0.04281 0.01060 + 1328 CG1 . VAL A 171 ? 0.29556 0.27605 0.33930 -0.02159 0.04487 0.01490 + 1329 CG2 . VAL A 171 ? 0.27092 0.25129 0.31148 -0.02302 0.03678 0.00356 + 1330 N . HIS A 172 ? 0.28153 0.28343 0.30802 -0.01719 0.04158 0.00899 + 1331 CA . HIS A 172 ? 0.31867 0.32403 0.34029 -0.01569 0.03786 0.00581 + 1332 C . HIS A 172 ? 0.26400 0.26119 0.27560 -0.01534 0.03529 0.00195 + 1333 O . HIS A 172 ? 0.26886 0.26062 0.27599 -0.01491 0.03759 0.00193 + 1334 CB . HIS A 172 ? 0.24502 0.25861 0.26521 -0.01149 0.03879 0.00794 + 1335 CG . HIS A 172 ? 0.30731 0.33204 0.33498 -0.01003 0.04219 0.01246 + 1336 ND1 . HIS A 172 ? 0.18924 0.21587 0.21750 -0.00796 0.04701 0.01743 + 1337 CD2 . HIS A 172 ? 0.27620 0.31222 0.31097 -0.00991 0.04188 0.01344 + 1338 CE1 . HIS A 172 ? 0.26299 0.30186 0.29742 -0.00647 0.04994 0.02228 + 1339 NE2 . HIS A 172 ? 0.27716 0.32282 0.31625 -0.00777 0.04725 0.01999 + 1340 N . ALA A 173 ? 0.22042 0.21788 0.22840 -0.01501 0.03055 -0.00092 + 1341 CA . ALA A 173 ? 0.21772 0.20902 0.21538 -0.01432 0.02820 -0.00286 + 1342 C . ALA A 173 ? 0.29030 0.28312 0.28461 -0.01293 0.02414 -0.00212 + 1343 O . ALA A 173 ? 0.26336 0.26169 0.26306 -0.01204 0.02108 -0.00317 + 1344 CB . ALA A 173 ? 0.23591 0.22302 0.23166 -0.01479 0.02457 -0.00790 + 1345 N . GLY A 174 ? 0.29020 0.27874 0.27641 -0.01247 0.02385 -0.00003 + 1346 CA . GLY A 174 ? 0.24764 0.23549 0.23232 -0.01163 0.01903 0.00186 + 1347 C . GLY A 174 ? 0.24190 0.22496 0.21745 -0.01203 0.01927 0.00587 + 1348 O . GLY A 174 ? 0.28438 0.26619 0.25280 -0.01181 0.02280 0.00571 + 1349 N . THR A 175 ? 0.24701 0.22813 0.22346 -0.01211 0.01508 0.00973 + 1350 CA . THR A 175 ? 0.23195 0.20940 0.20102 -0.01296 0.01507 0.01617 + 1351 C . THR A 175 ? 0.25892 0.23680 0.23546 -0.01480 0.01693 0.02266 + 1352 O . THR A 175 ? 0.32021 0.30018 0.30702 -0.01435 0.01609 0.02067 + 1353 CB . THR A 175 ? 0.22651 0.19940 0.19139 -0.01203 0.00686 0.01667 + 1354 OG1 . THR A 175 ? 0.27290 0.24470 0.24795 -0.01177 0.00007 0.01636 + 1355 CG2 . THR A 175 ? 0.22783 0.20107 0.18825 -0.00996 0.00382 0.00893 + 1356 N . ASP A 176 ? 0.29189 0.26883 0.26374 -0.01642 0.01938 0.03070 + 1357 CA . ASP A 176 ? 0.33435 0.31068 0.31654 -0.01911 0.01858 0.03833 + 1358 C . ASP A 176 ? 0.30710 0.27692 0.29495 -0.01933 0.00799 0.03992 + 1359 O . ASP A 176 ? 0.31612 0.28312 0.29902 -0.01701 0.00206 0.03462 + 1360 CB . ASP A 176 ? 0.31657 0.29647 0.29367 -0.02115 0.02578 0.04805 + 1361 CG . ASP A 176 ? 0.46094 0.43918 0.42332 -0.02005 0.02501 0.05307 + 1362 OD1 . ASP A 176 ? 0.31610 0.28772 0.27643 -0.01935 0.01675 0.05233 + 1363 OD2 . ASP A 176 ? 0.41637 0.40086 0.36854 -0.01888 0.03248 0.05737 + 1364 N . LEU A 177 ? 0.28177 0.24910 0.28165 -0.02199 0.00469 0.04695 + 1365 CA . LEU A 177 ? 0.31129 0.27120 0.31916 -0.02167 -0.00732 0.04755 + 1366 C . LEU A 177 ? 0.32355 0.27734 0.32272 -0.02327 -0.01041 0.05647 + 1367 O . LEU A 177 ? 0.33097 0.27693 0.33690 -0.02322 -0.02130 0.05829 + 1368 CB . LEU A 177 ? 0.29635 0.25469 0.32408 -0.02337 -0.01225 0.05022 + 1369 CG . LEU A 177 ? 0.26161 0.22260 0.29874 -0.01831 -0.01791 0.03820 + 1370 CD1 . LEU A 177 ? 0.26082 0.21863 0.29590 -0.01373 -0.02849 0.03054 + 1371 CD2 . LEU A 177 ? 0.30867 0.27811 0.33908 -0.01614 -0.00809 0.03188 + 1372 N . GLU A 178 ? 0.31915 0.27646 0.30313 -0.02366 -0.00193 0.06165 + 1373 CA . GLU A 178 ? 0.35044 0.30331 0.32151 -0.02307 -0.00445 0.06878 + 1374 C . GLU A 178 ? 0.33674 0.28950 0.29240 -0.01808 -0.00614 0.05866 + 1375 O . GLU A 178 ? 0.38451 0.33447 0.32658 -0.01597 -0.00802 0.06273 + 1376 CB . GLU A 178 ? 0.32835 0.28718 0.29204 -0.02529 0.00551 0.08214 + 1377 CG . GLU A 178 ? 0.46623 0.42554 0.44776 -0.03122 0.00665 0.09435 + 1378 CD . GLU A 178 ? 0.73040 0.69516 0.70512 -0.03362 0.01423 0.11137 + 1379 OE1 . GLU A 178 ? 0.80988 0.77600 0.76434 -0.02962 0.01622 0.11378 + 1380 OE2 . GLU A 178 ? 0.83413 0.80296 0.82421 -0.03903 0.01813 0.12244 + 1381 N . GLY A 179 ? 0.29109 0.24727 0.24942 -0.01599 -0.00570 0.04610 + 1382 CA . GLY A 179 ? 0.32823 0.28486 0.27709 -0.01209 -0.00810 0.03610 + 1383 C . GLY A 179 ? 0.33608 0.29810 0.27298 -0.01008 -0.00010 0.03297 + 1384 O . GLY A 179 ? 0.35976 0.32183 0.29066 -0.00690 -0.00293 0.02434 + 1385 N . ASN A 180 ? 0.34646 0.31347 0.28100 -0.01134 0.00890 0.03890 + 1386 CA . ASN A 180 ? 0.34287 0.31542 0.26652 -0.00807 0.01533 0.03452 + 1387 C . ASN A 180 ? 0.32738 0.30260 0.25995 -0.00865 0.01820 0.02536 + 1388 O . ASN A 180 ? 0.33643 0.31390 0.27930 -0.01144 0.02218 0.02749 + 1389 CB . ASN A 180 ? 0.37198 0.35096 0.28898 -0.00805 0.02378 0.04446 + 1390 CG . ASN A 180 ? 0.39534 0.37283 0.30349 -0.00772 0.02207 0.05644 + 1391 OD1 . ASN A 180 ? 0.37819 0.35381 0.27204 -0.00296 0.01816 0.05485 + 1392 ND2 . ASN A 180 ? 0.39896 0.37723 0.31646 -0.01265 0.02458 0.06897 + 1393 N . PHE A 181 ? 0.30955 0.28438 0.23918 -0.00592 0.01570 0.01560 + 1394 CA . PHE A 181 ? 0.33865 0.31559 0.27717 -0.00676 0.01841 0.00861 + 1395 C . PHE A 181 ? 0.31488 0.29600 0.25150 -0.00624 0.02634 0.01026 + 1396 O . PHE A 181 ? 0.34520 0.32939 0.27051 -0.00320 0.02939 0.01283 + 1397 CB . PHE A 181 ? 0.28341 0.25911 0.22102 -0.00433 0.01386 -0.00113 + 1398 CG . PHE A 181 ? 0.29317 0.26853 0.24216 -0.00627 0.00880 -0.00528 + 1399 CD1 . PHE A 181 ? 0.27484 0.25330 0.23642 -0.00874 0.01160 -0.00720 + 1400 CD2 . PHE A 181 ? 0.27322 0.24640 0.22002 -0.00496 0.00133 -0.00695 + 1401 CE1 . PHE A 181 ? 0.31190 0.29345 0.28376 -0.00979 0.00802 -0.01016 + 1402 CE2 . PHE A 181 ? 0.31824 0.29383 0.27603 -0.00595 -0.00307 -0.01132 + 1403 CZ . PHE A 181 ? 0.27376 0.25463 0.24410 -0.00831 0.00077 -0.01267 + 1404 N . TYR A 182 ? 0.30111 0.28350 0.24841 -0.00842 0.02965 0.00894 + 1405 CA . TYR A 182 ? 0.31011 0.29557 0.25702 -0.00710 0.03557 0.00713 + 1406 C . TYR A 182 ? 0.29535 0.27868 0.24145 -0.00458 0.03283 -0.00199 + 1407 O . TYR A 182 ? 0.33646 0.31729 0.29177 -0.00654 0.02969 -0.00561 + 1408 CB . TYR A 182 ? 0.31117 0.29782 0.26961 -0.00966 0.03904 0.00901 + 1409 CG . TYR A 182 ? 0.27502 0.26399 0.23740 -0.01173 0.04117 0.01682 + 1410 CD1 . TYR A 182 ? 0.27881 0.27288 0.23878 -0.01135 0.04707 0.02132 + 1411 CD2 . TYR A 182 ? 0.29781 0.28475 0.26819 -0.01370 0.03663 0.01920 + 1412 CE1 . TYR A 182 ? 0.30472 0.30119 0.27204 -0.01408 0.04857 0.02899 + 1413 CE2 . TYR A 182 ? 0.21212 0.20006 0.18932 -0.01560 0.03676 0.02564 + 1414 CZ . TYR A 182 ? 0.36387 0.35628 0.34051 -0.01640 0.04284 0.03102 + 1415 OH . TYR A 182 ? 0.30212 0.29583 0.28910 -0.01912 0.04257 0.03800 + 1416 N . GLY A 183 ? 0.27204 0.25726 0.20821 0.00019 0.03347 -0.00573 + 1417 CA . GLY A 183 ? 0.29355 0.27590 0.23073 0.00336 0.02899 -0.01561 + 1418 C . GLY A 183 ? 0.34615 0.32670 0.27562 0.00697 0.02199 -0.02058 + 1419 O . GLY A 183 ? 0.37535 0.35720 0.29516 0.00797 0.02131 -0.01570 + 1420 N . PRO A 184 ? 0.38965 0.36661 0.32443 0.00917 0.01578 -0.03046 + 1421 CA . PRO A 184 ? 0.36181 0.33713 0.29016 0.01380 0.00776 -0.03731 + 1422 C . PRO A 184 ? 0.35914 0.33144 0.29775 0.00915 0.00277 -0.03761 + 1423 O . PRO A 184 ? 0.43356 0.40382 0.37273 0.01213 -0.00515 -0.04534 + 1424 CB . PRO A 184 ? 0.36671 0.33974 0.29948 0.01868 0.00238 -0.04896 + 1425 CG . PRO A 184 ? 0.37841 0.34847 0.32874 0.01220 0.00541 -0.04710 + 1426 CD . PRO A 184 ? 0.28222 0.25612 0.22939 0.00831 0.01500 -0.03605 + 1427 N . PHE A 185 ? 0.36362 0.33674 0.31075 0.00279 0.00677 -0.03020 + 1428 CA . PHE A 185 ? 0.30361 0.27666 0.26336 -0.00131 0.00297 -0.03108 + 1429 C . PHE A 185 ? 0.37590 0.34872 0.32754 0.00032 -0.00176 -0.02995 + 1430 O . PHE A 185 ? 0.25652 0.22906 0.19558 0.00196 0.00013 -0.02379 + 1431 CB . PHE A 185 ? 0.33193 0.30775 0.30295 -0.00671 0.00880 -0.02456 + 1432 CG . PHE A 185 ? 0.36601 0.34111 0.34347 -0.00793 0.01346 -0.02432 + 1433 CD1 . PHE A 185 ? 0.34628 0.31923 0.33595 -0.00905 0.01043 -0.02958 + 1434 CD2 . PHE A 185 ? 0.30130 0.27740 0.27402 -0.00787 0.01997 -0.01896 + 1435 CE1 . PHE A 185 ? 0.30431 0.27499 0.30029 -0.00991 0.01350 -0.02912 + 1436 CE2 . PHE A 185 ? 0.36107 0.33594 0.33929 -0.00824 0.02339 -0.01939 + 1437 CZ . PHE A 185 ? 0.27962 0.25119 0.26888 -0.00914 0.01997 -0.02431 + 1438 N . VAL A 186 ? 0.32579 0.29890 0.28613 -0.00025 -0.00831 -0.03560 + 1439 CA . VAL A 186 ? 0.32513 0.29765 0.27997 0.00163 -0.01441 -0.03609 + 1440 C . VAL A 186 ? 0.30994 0.28726 0.28007 -0.00248 -0.01551 -0.03581 + 1441 O . VAL A 186 ? 0.33307 0.31474 0.31872 -0.00603 -0.01329 -0.03733 + 1442 CB . VAL A 186 ? 0.30734 0.27725 0.25617 0.00729 -0.02305 -0.04540 + 1443 CG1 . VAL A 186 ? 0.39469 0.36247 0.32589 0.01353 -0.02197 -0.04596 + 1444 CG2 . VAL A 186 ? 0.28885 0.26040 0.25629 0.00540 -0.02717 -0.05426 + 1445 N . ASP A 187 ? 0.30606 0.28332 0.27203 -0.00147 -0.01919 -0.03345 + 1446 CA . ASP A 187 ? 0.23941 0.22334 0.21836 -0.00342 -0.02091 -0.03417 + 1447 C . ASP A 187 ? 0.32786 0.31479 0.31416 -0.00186 -0.02868 -0.04292 + 1448 O . ASP A 187 ? 0.30594 0.29270 0.28949 0.00099 -0.03581 -0.04570 + 1449 CB . ASP A 187 ? 0.26736 0.24984 0.24109 -0.00245 -0.02253 -0.02872 + 1450 CG . ASP A 187 ? 0.35685 0.33112 0.31587 0.00110 -0.02900 -0.02745 + 1451 OD1 . ASP A 187 ? 0.42394 0.39439 0.37358 0.00386 -0.03136 -0.03065 + 1452 OD2 . ASP A 187 ? 0.32104 0.29263 0.27818 0.00170 -0.03236 -0.02309 + 1453 N . ARG A 188 ? 0.32755 0.31709 0.32522 -0.00387 -0.02781 -0.04746 + 1454 CA . ARG A 188 ? 0.32855 0.32216 0.33858 -0.00350 -0.03463 -0.05605 + 1455 C . ARG A 188 ? 0.39913 0.40116 0.43101 -0.00914 -0.02974 -0.05503 + 1456 O . ARG A 188 ? 0.33204 0.33139 0.36624 -0.01186 -0.02388 -0.05115 + 1457 CB . ARG A 188 ? 0.36222 0.34785 0.36360 0.00104 -0.04148 -0.06370 + 1458 CG . ARG A 188 ? 0.49857 0.48787 0.51719 0.00084 -0.04872 -0.07355 + 1459 CD . ARG A 188 ? 0.48117 0.46258 0.48898 0.00766 -0.05741 -0.08276 + 1460 NE . ARG A 188 ? 0.55316 0.53138 0.56876 0.00724 -0.05751 -0.08694 + 1461 CZ . ARG A 188 ? 0.57657 0.55766 0.61628 0.00386 -0.06164 -0.09319 + 1462 NH1 . ARG A 188 ? 0.64466 0.63422 0.70376 -0.00003 -0.06420 -0.09502 + 1463 NH2 . ARG A 188 ? 0.63943 0.61537 0.68542 0.00457 -0.06374 -0.09776 + 1464 N . GLN A 189 ? 0.31302 0.32589 0.36145 -0.01076 -0.03212 -0.05789 + 1465 CA . GLN A 189 ? 0.26956 0.29304 0.34019 -0.01656 -0.02647 -0.05422 + 1466 C . GLN A 189 ? 0.32895 0.34747 0.41307 -0.01953 -0.02930 -0.05830 + 1467 O . GLN A 189 ? 0.28486 0.30629 0.38275 -0.01974 -0.03654 -0.06586 + 1468 CB . GLN A 189 ? 0.31071 0.35016 0.39589 -0.01687 -0.02787 -0.05582 + 1469 CG . GLN A 189 ? 0.32651 0.38054 0.43468 -0.02270 -0.02051 -0.04936 + 1470 CD . GLN A 189 ? 0.35398 0.42745 0.47471 -0.02165 -0.02073 -0.05048 + 1471 OE1 . GLN A 189 ? 0.50126 0.58081 0.61166 -0.01685 -0.02024 -0.05006 + 1472 NE2 . GLN A 189 ? 0.35296 0.43696 0.49743 -0.02568 -0.02225 -0.05253 + 1473 N . THR A 190 ? 0.29733 0.30836 0.37911 -0.02142 -0.02464 -0.05410 + 1474 CA . THR A 190 ? 0.29683 0.30200 0.39308 -0.02394 -0.02813 -0.05790 + 1475 C . THR A 190 ? 0.33539 0.33565 0.43042 -0.02659 -0.02062 -0.05020 + 1476 O . THR A 190 ? 0.32870 0.32712 0.40643 -0.02466 -0.01445 -0.04474 + 1477 CB . THR A 190 ? 0.35682 0.35120 0.44212 -0.01753 -0.03844 -0.06973 + 1478 OG1 . THR A 190 ? 0.39983 0.38864 0.50199 -0.01913 -0.04377 -0.07515 + 1479 CG2 . THR A 190 ? 0.37824 0.36431 0.43515 -0.01180 -0.03592 -0.06831 + 1480 N . ALA A 191 ? 0.40224 0.40004 0.51749 -0.03104 -0.02204 -0.04993 + 1481 CA . ALA A 191 ? 0.39043 0.38185 0.50571 -0.03301 -0.01673 -0.04375 + 1482 C . ALA A 191 ? 0.41803 0.39732 0.51265 -0.02628 -0.02023 -0.05081 + 1483 O . ALA A 191 ? 0.42883 0.40195 0.52230 -0.02181 -0.02974 -0.06190 + 1484 CB . ALA A 191 ? 0.29821 0.28854 0.44242 -0.03947 -0.01919 -0.04161 + 1485 N . GLN A 192 ? 0.33647 0.31381 0.41501 -0.02475 -0.01271 -0.04477 + 1486 CA . GLN A 192 ? 0.34830 0.31803 0.40585 -0.01805 -0.01401 -0.04984 + 1487 C . GLN A 192 ? 0.26494 0.22955 0.32314 -0.01865 -0.00962 -0.04618 + 1488 O . GLN A 192 ? 0.37267 0.34066 0.43414 -0.02262 -0.00166 -0.03644 + 1489 CB . GLN A 192 ? 0.26358 0.23662 0.29927 -0.01470 -0.00987 -0.04661 + 1490 CG . GLN A 192 ? 0.27557 0.25218 0.30877 -0.01301 -0.01546 -0.05079 + 1491 CD . GLN A 192 ? 0.31760 0.29642 0.33284 -0.01071 -0.01219 -0.04600 + 1492 OE1 . GLN A 192 ? 0.32948 0.30510 0.32862 -0.00773 -0.00872 -0.04319 + 1493 NE2 . GLN A 192 ? 0.31008 0.29495 0.32968 -0.01201 -0.01375 -0.04499 + 1494 N . ALA A 193 ? 0.34801 0.30507 0.40226 -0.01346 -0.01550 -0.05484 + 1495 CA . ALA A 193 ? 0.37457 0.32610 0.42971 -0.01269 -0.01329 -0.05367 + 1496 C . ALA A 193 ? 0.44591 0.40021 0.47966 -0.00937 -0.00483 -0.04892 + 1497 O . ALA A 193 ? 0.46980 0.42688 0.48523 -0.00424 -0.00452 -0.05152 + 1498 CB . ALA A 193 ? 0.33093 0.27462 0.38936 -0.00657 -0.02398 -0.06660 + 1499 N . ALA A 194 ? 0.41368 0.36747 0.45079 -0.01229 0.00182 -0.04137 + 1500 CA . ALA A 194 ? 0.40498 0.36174 0.42589 -0.00972 0.00953 -0.03690 + 1501 C . ALA A 194 ? 0.38282 0.33600 0.39549 -0.00333 0.00808 -0.04342 + 1502 O . ALA A 194 ? 0.44413 0.40166 0.44199 0.00006 0.01361 -0.04154 + 1503 CB . ALA A 194 ? 0.42878 0.38808 0.45642 -0.01467 0.01706 -0.02629 + 1504 N . GLY A 195 ? 0.44171 0.38784 0.46501 -0.00137 0.00033 -0.05118 + 1505 CA . GLY A 195 ? 0.39844 0.34189 0.41515 0.00595 -0.00226 -0.05892 + 1506 C . GLY A 195 ? 0.48377 0.42374 0.50679 0.00385 0.00203 -0.05360 + 1507 O . GLY A 195 ? 0.42104 0.36255 0.44850 -0.00225 0.00901 -0.04281 + 1508 N . THR A 196 ? 0.37425 0.30984 0.39703 0.01031 -0.00309 -0.06228 + 1509 CA . THR A 196 ? 0.39260 0.32346 0.42131 0.00980 -0.00099 -0.05914 + 1510 C . THR A 196 ? 0.43422 0.37324 0.45035 0.00928 0.01051 -0.05089 + 1511 O . THR A 196 ? 0.40388 0.35189 0.40415 0.01393 0.01481 -0.05286 + 1512 CB . THR A 196 ? 0.39535 0.32155 0.42381 0.01896 -0.00970 -0.07241 + 1513 OG1 . THR A 196 ? 0.60820 0.52393 0.65457 0.01842 -0.02217 -0.07951 + 1514 CG2 . THR A 196 ? 0.48023 0.40311 0.51068 0.02015 -0.00696 -0.07003 + 1515 N . ASP A 197 ? 0.40453 0.34096 0.42868 0.00386 0.01523 -0.04119 + 1516 CA . ASP A 197 ? 0.42187 0.36499 0.43738 0.00363 0.02454 -0.03414 + 1517 C . ASP A 197 ? 0.43376 0.37356 0.44933 0.00840 0.02412 -0.03754 + 1518 O . ASP A 197 ? 0.60636 0.53644 0.63377 0.00736 0.01956 -0.03693 + 1519 CB . ASP A 197 ? 0.39485 0.33905 0.41723 -0.00314 0.02950 -0.02246 + 1520 CG . ASP A 197 ? 0.57459 0.52662 0.58815 -0.00259 0.03755 -0.01677 + 1521 OD1 . ASP A 197 ? 0.47835 0.43611 0.48129 0.00119 0.04007 -0.02035 + 1522 OD2 . ASP A 197 ? 0.48738 0.44074 0.50549 -0.00552 0.04109 -0.00861 + 1523 N . THR A 198 ? 0.49522 0.44341 0.49875 0.01354 0.02865 -0.04059 + 1524 CA . THR A 198 ? 0.55111 0.49869 0.55402 0.01888 0.02875 -0.04466 + 1525 C . THR A 198 ? 0.42435 0.37661 0.42595 0.01671 0.03677 -0.03628 + 1526 O . THR A 198 ? 0.52718 0.48669 0.52457 0.01328 0.04264 -0.02986 + 1527 CB . THR A 198 ? 0.59284 0.54931 0.58472 0.02747 0.02812 -0.05492 + 1528 OG1 . THR A 198 ? 0.61056 0.58044 0.59205 0.02710 0.03712 -0.04992 + 1529 CG2 . THR A 198 ? 0.52707 0.48156 0.51734 0.03078 0.02029 -0.06351 + 1530 N . THR A 199 ? 0.44350 0.39089 0.44950 0.01938 0.03572 -0.03711 + 1531 CA . THR A 199 ? 0.41917 0.37059 0.42448 0.01893 0.04185 -0.03093 + 1532 C . THR A 199 ? 0.37709 0.34168 0.37449 0.02270 0.04733 -0.03420 + 1533 O . THR A 199 ? 0.33753 0.30658 0.33095 0.02861 0.04583 -0.04273 + 1534 CB . THR A 199 ? 0.48306 0.42484 0.49497 0.02153 0.03826 -0.03110 + 1535 OG1 . THR A 199 ? 0.48391 0.41395 0.50527 0.01734 0.03321 -0.02643 + 1536 CG2 . THR A 199 ? 0.46088 0.40638 0.47206 0.02181 0.04363 -0.02485 + 1537 N . ILE A 200 ? 0.36407 0.33592 0.36035 0.01961 0.05333 -0.02739 + 1538 CA . ILE A 200 ? 0.29528 0.28002 0.28804 0.02163 0.05886 -0.02807 + 1539 C . ILE A 200 ? 0.25950 0.24566 0.25568 0.02669 0.05925 -0.03206 + 1540 O . ILE A 200 ? 0.35303 0.33742 0.35391 0.02613 0.06024 -0.02827 + 1541 CB . ILE A 200 ? 0.34870 0.33889 0.34275 0.01665 0.06305 -0.01994 + 1542 CG1 . ILE A 200 ? 0.32421 0.31115 0.31574 0.01196 0.06137 -0.01626 + 1543 CG2 . ILE A 200 ? 0.21698 0.22063 0.21005 0.01743 0.06839 -0.01923 + 1544 CD1 . ILE A 200 ? 0.42703 0.41841 0.41088 0.01305 0.06117 -0.01955 + 1545 N . THR A 201 ? 0.27643 0.26666 0.26989 0.03280 0.05789 -0.04063 + 1546 CA . THR A 201 ? 0.26521 0.25619 0.26220 0.03868 0.05687 -0.04623 + 1547 C . THR A 201 ? 0.31478 0.31671 0.31586 0.03815 0.06297 -0.04270 + 1548 O . THR A 201 ? 0.23403 0.23188 0.24026 0.04012 0.06164 -0.04289 + 1549 CB . THR A 201 ? 0.32707 0.32417 0.31988 0.04644 0.05441 -0.05719 + 1550 OG1 . THR A 201 ? 0.32948 0.31656 0.32003 0.04704 0.04742 -0.06127 + 1551 CG2 . THR A 201 ? 0.37502 0.37012 0.37217 0.05327 0.05108 -0.06446 + 1552 N . VAL A 202 ? 0.24742 0.26305 0.24733 0.03561 0.06907 -0.03910 + 1553 CA . VAL A 202 ? 0.26245 0.28891 0.27005 0.03454 0.07400 -0.03574 + 1554 C . VAL A 202 ? 0.27826 0.29620 0.29179 0.03099 0.07208 -0.03019 + 1555 O . VAL A 202 ? 0.26683 0.28817 0.28818 0.03287 0.07244 -0.03089 + 1556 CB . VAL A 202 ? 0.30109 0.34297 0.30807 0.03132 0.08058 -0.03052 + 1557 CG1 . VAL A 202 ? 0.28245 0.31893 0.28702 0.02434 0.08032 -0.02228 + 1558 CG2 . VAL A 202 ? 0.29884 0.35441 0.31739 0.03095 0.08543 -0.02835 + 1559 N . ASN A 203 ? 0.20869 0.21659 0.21879 0.02694 0.06955 -0.02548 + 1560 CA . ASN A 203 ? 0.24530 0.24694 0.25931 0.02547 0.06748 -0.02089 + 1561 C . ASN A 203 ? 0.28503 0.27766 0.29961 0.03042 0.06378 -0.02354 + 1562 O . ASN A 203 ? 0.28822 0.28081 0.30685 0.03290 0.06280 -0.02247 + 1563 CB . ASN A 203 ? 0.21684 0.21279 0.22714 0.02052 0.06620 -0.01537 + 1564 CG . ASN A 203 ? 0.26366 0.26715 0.27442 0.01591 0.06873 -0.01138 + 1565 OD1 . ASN A 203 ? 0.28091 0.29416 0.29563 0.01567 0.07198 -0.01123 + 1566 ND2 . ASN A 203 ? 0.20905 0.20845 0.21672 0.01212 0.06716 -0.00754 + 1567 N . VAL A 204 ? 0.24061 0.22503 0.25160 0.03246 0.06076 -0.02701 + 1568 CA . VAL A 204 ? 0.31148 0.28603 0.32358 0.03707 0.05664 -0.02835 + 1569 C . VAL A 204 ? 0.25287 0.23351 0.26871 0.04310 0.05692 -0.03431 + 1570 O . VAL A 204 ? 0.26887 0.24548 0.28650 0.04697 0.05482 -0.03345 + 1571 CB . VAL A 204 ? 0.26365 0.22734 0.27414 0.03788 0.05177 -0.03146 + 1572 CG1 . VAL A 204 ? 0.31097 0.26335 0.32368 0.04263 0.04684 -0.03182 + 1573 CG2 . VAL A 204 ? 0.27546 0.23342 0.28502 0.03170 0.05098 -0.02546 + 1574 N . LEU A 205 ? 0.25723 0.24919 0.27435 0.04457 0.05968 -0.04029 + 1575 CA . LEU A 205 ? 0.26150 0.26195 0.28427 0.05015 0.06037 -0.04644 + 1576 C . LEU A 205 ? 0.26498 0.27167 0.29510 0.04907 0.06226 -0.04288 + 1577 O . LEU A 205 ? 0.26754 0.27372 0.30220 0.05443 0.05975 -0.04640 + 1578 CB . LEU A 205 ? 0.27752 0.29265 0.30063 0.05174 0.06427 -0.05218 + 1579 CG . LEU A 205 ? 0.25908 0.26942 0.27560 0.05593 0.06042 -0.05926 + 1580 CD1 . LEU A 205 ? 0.33613 0.36440 0.35044 0.05814 0.06531 -0.06376 + 1581 CD2 . LEU A 205 ? 0.27577 0.27697 0.29417 0.06334 0.05387 -0.06658 + 1582 N . ALA A 206 ? 0.27799 0.29020 0.31010 0.04285 0.06551 -0.03670 + 1583 CA . ALA A 206 ? 0.31944 0.33641 0.36043 0.04214 0.06526 -0.03416 + 1584 C . ALA A 206 ? 0.28320 0.28973 0.32150 0.04625 0.06031 -0.03293 + 1585 O . ALA A 206 ? 0.34738 0.35652 0.39233 0.05086 0.05770 -0.03558 + 1586 CB . ALA A 206 ? 0.23978 0.26170 0.28303 0.03486 0.06788 -0.02753 + 1587 N . TRP A 207 ? 0.26937 0.26514 0.29846 0.04509 0.05890 -0.02869 + 1588 CA . TRP A 207 ? 0.23972 0.22732 0.26479 0.04933 0.05539 -0.02544 + 1589 C . TRP A 207 ? 0.35211 0.33453 0.37660 0.05705 0.05210 -0.03004 + 1590 O . TRP A 207 ? 0.30498 0.28571 0.32873 0.06322 0.04913 -0.02954 + 1591 CB . TRP A 207 ? 0.26458 0.24383 0.28245 0.04514 0.05559 -0.01859 + 1592 CG . TRP A 207 ? 0.37384 0.34636 0.38709 0.04901 0.05339 -0.01280 + 1593 CD1 . TRP A 207 ? 0.35180 0.32845 0.36365 0.05205 0.05278 -0.00903 + 1594 CD2 . TRP A 207 ? 0.34155 0.30293 0.35116 0.05072 0.05137 -0.00931 + 1595 NE1 . TRP A 207 ? 0.35240 0.32298 0.35844 0.05593 0.05176 -0.00258 + 1596 CE2 . TRP A 207 ? 0.34185 0.30219 0.34731 0.05441 0.05093 -0.00174 + 1597 CE3 . TRP A 207 ? 0.30663 0.25899 0.31682 0.05003 0.04918 -0.01189 + 1598 CZ2 . TRP A 207 ? 0.40609 0.35671 0.40845 0.05629 0.04941 0.00546 + 1599 CZ3 . TRP A 207 ? 0.39424 0.33495 0.40293 0.05171 0.04616 -0.00601 + 1600 CH2 . TRP A 207 ? 0.38979 0.32966 0.39481 0.05422 0.04681 0.00366 + 1601 N . LEU A 208 ? 0.28439 0.26468 0.30875 0.05799 0.05182 -0.03528 + 1602 CA . LEU A 208 ? 0.31543 0.29072 0.34006 0.06585 0.04773 -0.04084 + 1603 C . LEU A 208 ? 0.34534 0.33139 0.37838 0.07078 0.04747 -0.04748 + 1604 O . LEU A 208 ? 0.29771 0.27996 0.33076 0.07844 0.04322 -0.05041 + 1605 CB . LEU A 208 ? 0.31094 0.28215 0.33436 0.06658 0.04619 -0.04653 + 1606 CG . LEU A 208 ? 0.34986 0.30673 0.36798 0.06367 0.04329 -0.04138 + 1607 CD1 . LEU A 208 ? 0.37257 0.32659 0.39118 0.06561 0.04004 -0.04964 + 1608 CD2 . LEU A 208 ? 0.34231 0.28634 0.35745 0.06740 0.03912 -0.03495 + 1609 N . TYR A 209 ? 0.26332 0.26298 0.30463 0.06658 0.05164 -0.04948 + 1610 CA . TYR A 209 ? 0.24077 0.25133 0.29411 0.06990 0.05102 -0.05450 + 1611 C . TYR A 209 ? 0.33377 0.34167 0.38815 0.07280 0.04717 -0.05174 + 1612 O . TYR A 209 ? 0.34085 0.35068 0.40092 0.08016 0.04285 -0.05722 + 1613 CB . TYR A 209 ? 0.30591 0.33186 0.36986 0.06344 0.05665 -0.05435 + 1614 CG . TYR A 209 ? 0.31796 0.35368 0.38458 0.06470 0.06014 -0.06030 + 1615 CD1 . TYR A 209 ? 0.34874 0.39073 0.42324 0.07173 0.05816 -0.06898 + 1616 CD2 . TYR A 209 ? 0.30319 0.34343 0.36425 0.06002 0.06508 -0.05802 + 1617 CE1 . TYR A 209 ? 0.38042 0.43399 0.45739 0.07407 0.06140 -0.07525 + 1618 CE2 . TYR A 209 ? 0.35689 0.40873 0.41919 0.06301 0.06818 -0.06421 + 1619 CZ . TYR A 209 ? 0.37573 0.43479 0.44614 0.07001 0.06654 -0.07281 + 1620 OH . TYR A 209 ? 0.36544 0.43843 0.43702 0.07409 0.06967 -0.07972 + 1621 N . ALA A 210 ? 0.32008 0.32440 0.36884 0.06824 0.04803 -0.04423 + 1622 CA . ALA A 210 ? 0.35767 0.36067 0.40538 0.07278 0.04387 -0.04228 + 1623 C . ALA A 210 ? 0.36366 0.35808 0.40201 0.08232 0.03972 -0.04261 + 1624 O . ALA A 210 ? 0.28860 0.28508 0.32845 0.09065 0.03488 -0.04582 + 1625 CB . ALA A 210 ? 0.25258 0.25386 0.29451 0.06686 0.04571 -0.03442 + 1626 N . ALA A 211 ? 0.32542 0.30989 0.35454 0.08178 0.04078 -0.03924 + 1627 CA . ALA A 211 ? 0.32849 0.30363 0.34922 0.09038 0.03679 -0.03778 + 1628 C . ALA A 211 ? 0.35075 0.32811 0.37725 0.09892 0.03244 -0.04770 + 1629 O . ALA A 211 ? 0.46946 0.44439 0.49170 0.10865 0.02776 -0.04862 + 1630 CB . ALA A 211 ? 0.34512 0.30809 0.35880 0.08689 0.03765 -0.03214 + 1631 N . VAL A 212 ? 0.32192 0.30526 0.35789 0.09623 0.03391 -0.05534 + 1632 CA . VAL A 212 ? 0.34610 0.33325 0.38941 0.10418 0.02993 -0.06559 + 1633 C . VAL A 212 ? 0.34034 0.33727 0.39384 0.10874 0.02683 -0.07039 + 1634 O . VAL A 212 ? 0.36257 0.35781 0.41525 0.11337 0.02121 -0.07241 + 1635 CB . VAL A 212 ? 0.33458 0.32944 0.38623 0.10036 0.03321 -0.07228 + 1636 CG1 . VAL A 212 ? 0.35555 0.35776 0.41698 0.10659 0.02970 -0.08199 + 1637 CG2 . VAL A 212 ? 0.37385 0.35752 0.41588 0.09886 0.03322 -0.07035 + 1638 N . ILE A 213 ? 0.41060 0.41639 0.47261 0.10173 0.02968 -0.06817 + 1639 CA . ILE A 213 ? 0.42219 0.43565 0.49540 0.10399 0.02510 -0.07148 + 1640 C . ILE A 213 ? 0.41493 0.42151 0.47587 0.11074 0.01909 -0.06806 + 1641 O . ILE A 213 ? 0.39475 0.40407 0.45956 0.11390 0.01276 -0.07136 + 1642 CB . ILE A 213 ? 0.39992 0.42173 0.48441 0.09558 0.02838 -0.06883 + 1643 CG1 . ILE A 213 ? 0.29049 0.32148 0.38634 0.08658 0.03490 -0.06924 + 1644 CG2 . ILE A 213 ? 0.34512 0.37255 0.44186 0.09859 0.02144 -0.07234 + 1645 CD1 . ILE A 213 ? 0.25685 0.29451 0.36162 0.07622 0.03861 -0.06325 + 1646 N . ASN A 214 ? 0.40249 0.45360 0.28284 0.02872 -0.03111 -0.05093 + 1647 CA . ASN A 214 ? 0.43657 0.47555 0.27760 0.02411 -0.02982 -0.04862 + 1648 C . ASN A 214 ? 0.54435 0.57527 0.35578 0.03446 -0.04875 -0.03352 + 1649 O . ASN A 214 ? 0.64892 0.66345 0.42334 0.02930 -0.04612 -0.02379 + 1650 CB . ASN A 214 ? 0.43637 0.45610 0.27179 0.01710 -0.00763 -0.04389 + 1651 CG . ASN A 214 ? 0.56152 0.58363 0.41403 0.00889 0.00864 -0.06105 + 1652 OD1 . ASN A 214 ? 0.66869 0.69188 0.50140 0.00237 0.01308 -0.07524 + 1653 ND2 . ASN A 214 ? 0.56550 0.58518 0.45225 0.00956 0.01633 -0.06017 + 1654 N . GLY A 215 ? 0.53212 0.57426 0.35808 0.04939 -0.06786 -0.03115 + 1655 CA . GLY A 215 ? 0.60953 0.64022 0.40791 0.06317 -0.09034 -0.01739 + 1656 C . GLY A 215 ? 0.61797 0.60713 0.39605 0.06687 -0.09026 0.00390 + 1657 O . GLY A 215 ? 0.82630 0.79356 0.56830 0.07241 -0.10695 0.01944 + 1658 N . ASP A 216 ? 0.49205 0.46812 0.29031 0.06214 -0.07370 0.00630 + 1659 CA . ASP A 216 ? 0.52462 0.46151 0.30657 0.06145 -0.07381 0.02544 + 1660 C . ASP A 216 ? 0.54694 0.47785 0.35671 0.07807 -0.08261 0.02271 + 1661 O . ASP A 216 ? 0.59886 0.54225 0.44032 0.07451 -0.06877 0.01415 + 1662 CB . ASP A 216 ? 0.56629 0.49766 0.34852 0.04142 -0.04843 0.02951 + 1663 CG . ASP A 216 ? 0.61966 0.51801 0.36462 0.02997 -0.04839 0.05186 + 1664 OD1 . ASP A 216 ? 0.73282 0.60239 0.44952 0.03791 -0.06982 0.06606 + 1665 OD2 . ASP A 216 ? 0.67453 0.57648 0.41870 0.01281 -0.02758 0.05574 + 1666 N . ARG A 217 ? 0.52881 0.43937 0.32461 0.09745 -0.10643 0.02962 + 1667 CA . ARG A 217 ? 0.60734 0.52120 0.43082 0.11888 -0.11614 0.02005 + 1668 C . ARG A 217 ? 0.68186 0.54293 0.48205 0.13445 -0.13566 0.03334 + 1669 O . ARG A 217 ? 0.69227 0.55514 0.50883 0.16032 -0.15013 0.02322 + 1670 CB . ARG A 217 ? 0.61626 0.57760 0.46302 0.13647 -0.12836 0.00342 + 1671 CG . ARG A 217 ? 0.55023 0.50719 0.36805 0.14786 -0.15198 0.01162 + 1672 CD . ARG A 217 ? 0.58452 0.59136 0.43078 0.16993 -0.16850 -0.00457 + 1673 NE . ARG A 217 ? 0.55737 0.61898 0.44248 0.15706 -0.15111 -0.02405 + 1674 CZ . ARG A 217 ? 0.45978 0.55855 0.38509 0.16823 -0.14810 -0.03979 + 1675 NH1 . ARG A 217 ? 0.47523 0.56562 0.41002 0.19614 -0.16036 -0.04250 + 1676 NH2 . ARG A 217 ? 0.44565 0.59009 0.40027 0.15058 -0.13261 -0.05365 + 1677 N . TRP A 218 ? 0.64060 0.45435 0.40271 0.11902 -0.13639 0.05493 + 1678 CA . TRP A 218 ? 0.68240 0.43543 0.41696 0.13096 -0.15770 0.06948 + 1679 C . TRP A 218 ? 0.72248 0.45696 0.47855 0.13816 -0.15514 0.05978 + 1680 O . TRP A 218 ? 0.74074 0.43288 0.48600 0.15984 -0.17609 0.06041 + 1681 CB . TRP A 218 ? 0.82568 0.53424 0.51343 0.10491 -0.15646 0.09673 + 1682 CG . TRP A 218 ? 0.69295 0.40972 0.38844 0.07344 -0.12849 0.10018 + 1683 CD1 . TRP A 218 ? 0.65151 0.40670 0.35065 0.05240 -0.10537 0.09868 + 1684 CD2 . TRP A 218 ? 0.75087 0.43866 0.45242 0.06105 -0.12217 0.10442 + 1685 NE1 . TRP A 218 ? 0.74403 0.50006 0.45493 0.03024 -0.08508 0.10231 + 1686 CE2 . TRP A 218 ? 0.75308 0.46973 0.46559 0.03322 -0.09541 0.10669 + 1687 CE3 . TRP A 218 ? 0.71218 0.35251 0.41071 0.07140 -0.13745 0.10477 + 1688 CZ2 . TRP A 218 ? 0.73403 0.43946 0.45708 0.01438 -0.08462 0.11116 + 1689 CZ3 . TRP A 218 ? 0.70635 0.33067 0.41115 0.05014 -0.12645 0.10818 + 1690 CH2 . TRP A 218 ? 0.73807 0.39759 0.45620 0.02130 -0.10079 0.11231 + 1691 N . PHE A 219 ? 0.66021 0.42340 0.44448 0.12140 -0.13119 0.05021 + 1692 CA . PHE A 219 ? 0.65453 0.40286 0.45507 0.12310 -0.12741 0.04165 + 1693 C . PHE A 219 ? 0.66622 0.44554 0.49811 0.15149 -0.13278 0.01739 + 1694 O . PHE A 219 ? 0.63280 0.39951 0.47413 0.15671 -0.13181 0.00730 + 1695 CB . PHE A 219 ? 0.63410 0.40589 0.45269 0.09511 -0.10176 0.04233 + 1696 CG . PHE A 219 ? 0.51915 0.34777 0.36222 0.08868 -0.08467 0.03338 + 1697 CD1 . PHE A 219 ? 0.57684 0.44813 0.45460 0.09788 -0.07808 0.01457 + 1698 CD2 . PHE A 219 ? 0.51546 0.35286 0.34406 0.07211 -0.07522 0.04325 + 1699 CE1 . PHE A 219 ? 0.46960 0.38418 0.36677 0.08935 -0.06439 0.00734 + 1700 CE2 . PHE A 219 ? 0.48710 0.36829 0.33543 0.06688 -0.06102 0.03261 + 1701 CZ . PHE A 219 ? 0.43201 0.34832 0.31448 0.07487 -0.05661 0.01540 + 1702 N . LEU A 220 ? 0.66745 0.49081 0.51514 0.16818 -0.13799 0.00698 + 1703 CA . LEU A 220 ? 0.66307 0.53035 0.54472 0.19255 -0.14024 -0.01669 + 1704 C . LEU A 220 ? 0.67598 0.50863 0.54830 0.22734 -0.16436 -0.02309 + 1705 O . LEU A 220 ? 0.82886 0.62874 0.67635 0.24226 -0.18633 -0.01147 + 1706 CB . LEU A 220 ? 0.55647 0.48604 0.45934 0.19562 -0.13917 -0.02515 + 1707 CG . LEU A 220 ? 0.48531 0.45256 0.40359 0.16598 -0.11587 -0.02587 + 1708 CD1 . LEU A 220 ? 0.43613 0.45790 0.37164 0.16877 -0.11934 -0.03560 + 1709 CD2 . LEU A 220 ? 0.45502 0.44139 0.39876 0.15673 -0.09779 -0.03618 + 1710 N . ASN A 221 ? 0.71727 0.55596 0.60752 0.24142 -0.16111 -0.04207 + 1711 CA . ASN A 221 ? 0.90913 0.72708 0.79818 0.27584 -0.17942 -0.05609 + 1712 C . ASN A 221 ? 0.83875 0.73512 0.76961 0.29394 -0.17137 -0.08328 + 1713 O . ASN A 221 ? 0.74057 0.69853 0.69951 0.28431 -0.15573 -0.09043 + 1714 CB . ASN A 221 ? 0.72447 0.47938 0.59232 0.27073 -0.18041 -0.05731 + 1715 CG . ASN A 221 ? 0.77334 0.54881 0.65652 0.25502 -0.16027 -0.06751 + 1716 OD1 . ASN A 221 ? 0.71386 0.55583 0.62954 0.25991 -0.14630 -0.08647 + 1717 ND2 . ASN A 221 ? 0.78471 0.51114 0.64490 0.22701 -0.15566 -0.05307 + 1718 N . ARG A 222 ? 0.75442 0.64942 0.68887 0.31857 -0.18195 -0.09795 + 1719 CA . ARG A 222 ? 0.76943 0.73870 0.74046 0.33504 -0.17442 -0.12354 + 1720 C . ARG A 222 ? 0.72184 0.69577 0.69930 0.33766 -0.16221 -0.14348 + 1721 O . ARG A 222 ? 0.75047 0.77244 0.74974 0.35465 -0.15870 -0.16543 + 1722 CB . ARG A 222 ? 0.72518 0.69979 0.69927 0.36301 -0.19317 -0.12921 + 1723 CG . ARG A 222 ? 0.82656 0.80195 0.79318 0.36036 -0.20640 -0.11013 + 1724 CD . ARG A 222 ? 0.91434 0.97218 0.91642 0.37195 -0.20712 -0.12312 + 1725 NE . ARG A 222 ? 0.92999 1.06386 0.96623 0.35676 -0.18463 -0.13810 + 1726 CZ . ARG A 222 ? 0.91710 1.11062 0.98300 0.36728 -0.17533 -0.16110 + 1727 NH1 . ARG A 222 ? 0.83251 1.02330 0.90185 0.39720 -0.18685 -0.17463 + 1728 NH2 . ARG A 222 ? 0.82861 1.08621 0.92021 0.34637 -0.15407 -0.17009 + 1729 N . PHE A 223 ? 0.78316 0.71096 0.74129 0.32012 -0.15567 -0.13637 + 1730 CA . PHE A 223 ? 0.69074 0.62007 0.65028 0.31950 -0.14469 -0.15446 + 1731 C . PHE A 223 ? 0.73247 0.72758 0.71736 0.30076 -0.12099 -0.16086 + 1732 O . PHE A 223 ? 0.64138 0.66454 0.63857 0.28480 -0.11349 -0.14823 + 1733 CB . PHE A 223 ? 0.69063 0.53331 0.61395 0.30793 -0.15179 -0.14403 + 1734 CG . PHE A 223 ? 0.81330 0.58487 0.70748 0.31929 -0.17469 -0.13355 + 1735 CD1 . PHE A 223 ? 0.85212 0.62625 0.75016 0.34912 -0.18707 -0.14939 + 1736 CD2 . PHE A 223 ? 0.82359 0.52744 0.68627 0.29879 -0.18353 -0.10693 + 1737 CE1 . PHE A 223 ? 0.85343 0.55950 0.72392 0.35990 -0.20905 -0.13898 + 1738 CE2 . PHE A 223 ? 0.88304 0.52238 0.71690 0.30518 -0.20398 -0.09525 + 1739 CZ . PHE A 223 ? 0.92449 0.56256 0.76196 0.33664 -0.21747 -0.11125 + 1740 N . THR A 224 ? 0.75109 0.77048 0.74191 0.30205 -0.10947 -0.18067 + 1741 CA . THR A 224 ? 0.60958 0.68160 0.61624 0.28097 -0.08691 -0.18577 + 1742 C . THR A 224 ? 0.64363 0.67889 0.62802 0.27537 -0.08273 -0.19569 + 1743 O . THR A 224 ? 0.75407 0.73154 0.71556 0.28872 -0.09666 -0.20165 + 1744 CB . THR A 224 ? 0.70696 0.87045 0.74582 0.28274 -0.07417 -0.20087 + 1745 OG1 . THR A 224 ? 0.54403 0.75748 0.59712 0.25473 -0.05314 -0.19689 + 1746 CG2 . THR A 224 ? 0.63308 0.80912 0.67018 0.30118 -0.07398 -0.22482 + 1747 N . THR A 225 ? 0.59156 0.65924 0.57988 0.24737 -0.06417 -0.19267 + 1748 CA . THR A 225 ? 0.49680 0.53581 0.46202 0.23435 -0.06032 -0.19887 + 1749 C . THR A 225 ? 0.63086 0.73929 0.60854 0.21256 -0.03885 -0.20293 + 1750 O . THR A 225 ? 0.51476 0.67656 0.51528 0.19696 -0.02739 -0.19157 + 1751 CB . THR A 225 ? 0.57132 0.54222 0.51335 0.20685 -0.06736 -0.17237 + 1752 OG1 . THR A 225 ? 0.53916 0.48469 0.45916 0.19423 -0.06648 -0.18012 + 1753 CG2 . THR A 225 ? 0.56967 0.56767 0.52667 0.17471 -0.05565 -0.14494 + 1754 N . THR A 226 ? 0.61234 0.71705 0.57140 0.21020 -0.03457 -0.21922 + 1755 CA . THR A 226 ? 0.49297 0.65063 0.45360 0.18266 -0.01643 -0.21642 + 1756 C . THR A 226 ? 0.47069 0.59719 0.42202 0.14596 -0.01669 -0.18447 + 1757 O . THR A 226 ? 0.44679 0.50977 0.38423 0.14178 -0.02969 -0.17185 + 1758 CB . THR A 226 ? 0.49754 0.66533 0.43735 0.19232 -0.01204 -0.24596 + 1759 OG1 . THR A 226 ? 0.66024 0.75030 0.56878 0.19121 -0.02711 -0.24750 + 1760 CG2 . THR A 226 ? 0.52596 0.72569 0.48202 0.22458 -0.01244 -0.26999 + 1761 N . LEU A 227 ? 0.47847 0.65197 0.43871 0.11916 -0.00258 -0.17056 + 1762 CA . LEU A 227 ? 0.37919 0.52944 0.33366 0.08802 -0.00317 -0.14184 + 1763 C . LEU A 227 ? 0.50119 0.60979 0.42780 0.08074 -0.01199 -0.14507 + 1764 O . LEU A 227 ? 0.53962 0.60919 0.46178 0.06458 -0.01988 -0.12488 + 1765 CB . LEU A 227 ? 0.40759 0.61173 0.37204 0.06329 0.01127 -0.12841 + 1766 CG . LEU A 227 ? 0.49457 0.68299 0.46205 0.03529 0.01090 -0.09668 + 1767 CD1 . LEU A 227 ? 0.47802 0.63114 0.45985 0.03890 0.00447 -0.08207 + 1768 CD2 . LEU A 227 ? 0.34999 0.58730 0.32597 0.01419 0.02343 -0.08485 + 1769 N . ASN A 228 ? 0.55113 0.67039 0.45911 0.09239 -0.01079 -0.17232 + 1770 CA . ASN A 228 ? 0.59186 0.67107 0.46969 0.08456 -0.02064 -0.17971 + 1771 C . ASN A 228 ? 0.51530 0.52025 0.38235 0.09631 -0.03853 -0.18191 + 1772 O . ASN A 228 ? 0.52742 0.49138 0.38087 0.07633 -0.04881 -0.16848 + 1773 CB . ASN A 228 ? 0.52076 0.63100 0.37859 0.09623 -0.01380 -0.21288 + 1774 CG . ASN A 228 ? 0.56748 0.63545 0.39006 0.08796 -0.02515 -0.22506 + 1775 OD1 . ASN A 228 ? 0.61788 0.64712 0.42191 0.11065 -0.03415 -0.25377 + 1776 ND2 . ASN A 228 ? 0.67011 0.74319 0.48270 0.05574 -0.02669 -0.20373 + 1777 N . ASP A 229 ? 0.57835 0.56638 0.45129 0.12732 -0.04359 -0.19725 + 1778 CA . ASP A 229 ? 0.70113 0.61243 0.55933 0.13810 -0.06228 -0.19699 + 1779 C . ASP A 229 ? 0.64411 0.52915 0.51125 0.11497 -0.06656 -0.16173 + 1780 O . ASP A 229 ? 0.63445 0.46383 0.48405 0.10026 -0.07893 -0.15178 + 1781 CB . ASP A 229 ? 0.81779 0.72121 0.68268 0.17863 -0.06819 -0.21729 + 1782 CG . ASP A 229 ? 1.02272 0.83761 0.86425 0.19261 -0.09035 -0.21983 + 1783 OD1 . ASP A 229 ? 1.04297 0.80464 0.86345 0.16729 -0.09985 -0.20605 + 1784 OD2 . ASP A 229 ? 1.07396 0.87297 0.91836 0.22850 -0.09947 -0.23486 + 1785 N . PHE A 230 ? 0.56084 0.48716 0.45481 0.11030 -0.05597 -0.14383 + 1786 CA . PHE A 230 ? 0.64691 0.55472 0.54991 0.09091 -0.05743 -0.11378 + 1787 C . PHE A 230 ? 0.58890 0.49394 0.48821 0.05945 -0.05649 -0.09688 + 1788 O . PHE A 230 ? 0.54489 0.41386 0.43972 0.04417 -0.06374 -0.08000 + 1789 CB . PHE A 230 ? 0.62241 0.57655 0.55274 0.09189 -0.04580 -0.10242 + 1790 CG . PHE A 230 ? 0.59526 0.54086 0.53567 0.07118 -0.04332 -0.07471 + 1791 CD1 . PHE A 230 ? 0.52723 0.43452 0.46205 0.07458 -0.05123 -0.06395 + 1792 CD2 . PHE A 230 ? 0.53734 0.51325 0.49132 0.04937 -0.03334 -0.05968 + 1793 CE1 . PHE A 230 ? 0.51202 0.41748 0.45552 0.05644 -0.04650 -0.04154 + 1794 CE2 . PHE A 230 ? 0.49387 0.46407 0.45926 0.03475 -0.03041 -0.03788 + 1795 CZ . PHE A 230 ? 0.57602 0.51408 0.53667 0.03823 -0.03559 -0.03023 + 1796 N . ASN A 231 ? 0.54391 0.49062 0.44526 0.04862 -0.04810 -0.10009 + 1797 CA . ASN A 231 ? 0.54377 0.49319 0.44338 0.02096 -0.04979 -0.08330 + 1798 C . ASN A 231 ? 0.55555 0.45664 0.43045 0.01191 -0.06480 -0.08988 + 1799 O . ASN A 231 ? 0.69214 0.58353 0.57022 -0.01102 -0.07029 -0.07160 + 1800 CB . ASN A 231 ? 0.51421 0.51410 0.41406 0.01201 -0.04062 -0.08524 + 1801 CG . ASN A 231 ? 0.43293 0.47439 0.35789 0.00879 -0.02777 -0.06928 + 1802 OD1 . ASN A 231 ? 0.42165 0.45492 0.36529 0.00624 -0.02648 -0.05181 + 1803 ND2 . ASN A 231 ? 0.42393 0.50934 0.34697 0.00711 -0.01803 -0.07588 + 1804 N . LEU A 232 ? 0.56277 0.43347 0.41397 0.02959 -0.07226 -0.11678 + 1805 CA . LEU A 232 ? 0.62050 0.43293 0.44471 0.02010 -0.08884 -0.12432 + 1806 C . LEU A 232 ? 0.61289 0.38053 0.44051 0.00917 -0.09737 -0.10276 + 1807 O . LEU A 232 ? 0.70369 0.44666 0.52328 -0.01710 -0.10681 -0.09143 + 1808 CB . LEU A 232 ? 0.73538 0.51513 0.53385 0.04731 -0.09582 -0.15927 + 1809 CG . LEU A 232 ? 0.87133 0.69780 0.66185 0.05920 -0.08582 -0.18587 + 1810 CD1 . LEU A 232 ? 0.90087 0.69775 0.67264 0.09457 -0.09115 -0.22277 + 1811 CD2 . LEU A 232 ? 0.93089 0.76789 0.70263 0.03101 -0.08913 -0.18622 + 1812 N . VAL A 233 ? 0.58692 0.34779 0.42566 0.02698 -0.09426 -0.09643 + 1813 CA . VAL A 233 ? 0.62662 0.35098 0.46574 0.01518 -0.10010 -0.07400 + 1814 C . VAL A 233 ? 0.72091 0.48625 0.58639 -0.00928 -0.08936 -0.04722 + 1815 O . VAL A 233 ? 0.72809 0.47333 0.59330 -0.03070 -0.09329 -0.02867 + 1816 CB . VAL A 233 ? 0.76877 0.47634 0.60833 0.04252 -0.10145 -0.07559 + 1817 CG1 . VAL A 233 ? 0.71750 0.38033 0.54754 0.02888 -0.10915 -0.05265 + 1818 CG2 . VAL A 233 ? 0.72868 0.40528 0.54855 0.07384 -0.11175 -0.10512 + 1819 N . ALA A 234 ? 0.60305 0.42612 0.49147 -0.00667 -0.07586 -0.04493 + 1820 CA . ALA A 234 ? 0.61513 0.47421 0.52993 -0.02423 -0.06660 -0.02168 + 1821 C . ALA A 234 ? 0.55705 0.41818 0.47236 -0.05100 -0.07348 -0.01190 + 1822 O . ALA A 234 ? 0.61102 0.47676 0.54101 -0.06775 -0.07232 0.00697 + 1823 CB . ALA A 234 ? 0.55923 0.46976 0.49372 -0.01607 -0.05374 -0.02180 + 1824 N . MET A 235 ? 0.55177 0.41477 0.45149 -0.05572 -0.08061 -0.02555 + 1825 CA . MET A 235 ? 0.58739 0.45848 0.48773 -0.08209 -0.08962 -0.01707 + 1826 C . MET A 235 ? 0.60071 0.43245 0.49377 -0.10188 -0.09991 -0.00881 + 1827 O . MET A 235 ? 0.70315 0.55617 0.61369 -0.12532 -0.10251 0.00813 + 1828 CB . MET A 235 ? 0.74210 0.61243 0.61680 -0.08397 -0.09787 -0.03739 + 1829 CG . MET A 235 ? 0.81969 0.72701 0.69340 -0.06709 -0.08739 -0.04815 + 1830 SD . MET A 235 ? 1.04927 1.01681 0.95599 -0.07343 -0.07664 -0.02202 + 1831 CE . MET A 235 ? 0.42289 0.40479 0.33826 -0.04785 -0.06004 -0.02935 + 1832 N . LYS A 236 ? 0.62246 0.39769 0.49008 -0.09333 -0.10674 -0.01977 + 1833 CA . LYS A 236 ? 0.64355 0.37209 0.49636 -0.11665 -0.11874 -0.01140 + 1834 C . LYS A 236 ? 0.64333 0.39235 0.52075 -0.13039 -0.10942 0.01520 + 1835 O . LYS A 236 ? 0.64252 0.38919 0.52342 -0.16055 -0.11471 0.02922 + 1836 CB . LYS A 236 ? 0.65638 0.31239 0.47368 -0.10096 -0.12993 -0.02753 + 1837 CG . LYS A 236 ? 0.94890 0.54275 0.74034 -0.12912 -0.14695 -0.02212 + 1838 CD . LYS A 236 ? 1.00342 0.53591 0.77406 -0.11989 -0.15271 -0.01517 + 1839 CE . LYS A 236 ? 0.99524 0.46323 0.73815 -0.15454 -0.16988 -0.00509 + 1840 NZ . LYS A 236 ? 0.92508 0.43902 0.69208 -0.19597 -0.16436 0.01808 + 1841 N . TYR A 237 ? 0.67049 0.44303 0.56485 -0.10998 -0.09507 0.02112 + 1842 CA . TYR A 237 ? 0.61457 0.40784 0.52893 -0.11894 -0.08395 0.04229 + 1843 C . TYR A 237 ? 0.52192 0.38226 0.47565 -0.12021 -0.07082 0.05253 + 1844 O . TYR A 237 ? 0.52970 0.41388 0.50228 -0.11670 -0.05776 0.06384 + 1845 CB . TYR A 237 ? 0.60032 0.37190 0.50425 -0.09665 -0.07853 0.04165 + 1846 CG . TYR A 237 ? 0.65060 0.35173 0.51630 -0.09131 -0.09386 0.03417 + 1847 CD1 . TYR A 237 ? 0.61346 0.27202 0.45886 -0.11433 -0.10167 0.04932 + 1848 CD2 . TYR A 237 ? 0.78264 0.45985 0.63236 -0.06309 -0.10098 0.01215 + 1849 CE1 . TYR A 237 ? 0.69768 0.28221 0.50510 -0.10867 -0.11863 0.04433 + 1850 CE2 . TYR A 237 ? 0.80877 0.41784 0.62477 -0.05311 -0.11706 0.00398 + 1851 CZ . TYR A 237 ? 0.86783 0.42581 0.66132 -0.07559 -0.12712 0.02093 + 1852 OH . TYR A 237 ? 1.09522 0.57568 0.85201 -0.06493 -0.14599 0.01469 + 1853 N . ASN A 238 ? 0.43452 0.32301 0.39843 -0.12398 -0.07515 0.04825 + 1854 CA . ASN A 238 ? 0.50312 0.44951 0.50323 -0.12527 -0.06748 0.05989 + 1855 C . ASN A 238 ? 0.49632 0.46285 0.51131 -0.10088 -0.05322 0.05981 + 1856 O . ASN A 238 ? 0.42927 0.42862 0.47297 -0.09840 -0.04305 0.07123 + 1857 CB . ASN A 238 ? 0.41571 0.38878 0.44068 -0.14679 -0.06476 0.07728 + 1858 CG . ASN A 238 ? 0.60742 0.63926 0.67092 -0.14718 -0.06236 0.08760 + 1859 OD1 . ASN A 238 ? 0.63846 0.68413 0.70293 -0.14082 -0.06897 0.08415 + 1860 ND2 . ASN A 238 ? 0.65079 0.71874 0.74552 -0.15362 -0.05310 0.10050 + 1861 N . TYR A 239 ? 0.44272 0.39057 0.43870 -0.08284 -0.05271 0.04529 + 1862 CA . TYR A 239 ? 0.41104 0.37814 0.41859 -0.06378 -0.04130 0.04350 + 1863 C . TYR A 239 ? 0.42493 0.41577 0.43373 -0.06102 -0.04302 0.03955 + 1864 O . TYR A 239 ? 0.40631 0.38845 0.39467 -0.06505 -0.05195 0.02873 + 1865 CB . TYR A 239 ? 0.43231 0.37191 0.42123 -0.04673 -0.03921 0.03116 + 1866 CG . TYR A 239 ? 0.41366 0.34201 0.40505 -0.04508 -0.03300 0.03921 + 1867 CD1 . TYR A 239 ? 0.45293 0.36341 0.43847 -0.06173 -0.03630 0.04955 + 1868 CD2 . TYR A 239 ? 0.36000 0.29740 0.35707 -0.02980 -0.02402 0.03661 + 1869 CE1 . TYR A 239 ? 0.46904 0.37215 0.45207 -0.06244 -0.02954 0.05786 + 1870 CE2 . TYR A 239 ? 0.38303 0.31162 0.37757 -0.02912 -0.01874 0.04310 + 1871 CZ . TYR A 239 ? 0.49799 0.40989 0.48427 -0.04506 -0.02092 0.05406 + 1872 OH . TYR A 239 ? 0.47672 0.38256 0.45589 -0.04658 -0.01466 0.06146 + 1873 N . GLU A 240 ? 0.37310 0.39137 0.40277 -0.05529 -0.03488 0.04835 + 1874 CA . GLU A 240 ? 0.31969 0.35855 0.34710 -0.05530 -0.03639 0.04874 + 1875 C . GLU A 240 ? 0.35483 0.38719 0.35948 -0.04573 -0.03381 0.03036 + 1876 O . GLU A 240 ? 0.35015 0.36805 0.35068 -0.03370 -0.02893 0.02038 + 1877 CB . GLU A 240 ? 0.30533 0.36419 0.35662 -0.05083 -0.02930 0.06257 + 1878 CG . GLU A 240 ? 0.48973 0.54108 0.54674 -0.03861 -0.01756 0.05777 + 1879 CD . GLU A 240 ? 0.61837 0.68135 0.68218 -0.03577 -0.01226 0.06266 + 1880 OE1 . GLU A 240 ? 0.55411 0.62795 0.62737 -0.04082 -0.01675 0.07671 + 1881 OE2 . GLU A 240 ? 0.35040 0.41075 0.40956 -0.02954 -0.00517 0.05335 + 1882 N . PRO A 241 ? 0.40656 0.45348 0.39604 -0.05039 -0.03729 0.02510 + 1883 CA . PRO A 241 ? 0.43870 0.49174 0.41061 -0.04041 -0.03193 0.00614 + 1884 C . PRO A 241 ? 0.33551 0.40594 0.32212 -0.03315 -0.02019 0.00940 + 1885 O . PRO A 241 ? 0.35994 0.44065 0.36311 -0.03939 -0.01719 0.02697 + 1886 CB . PRO A 241 ? 0.39332 0.46667 0.34658 -0.05167 -0.03642 0.00430 + 1887 CG . PRO A 241 ? 0.48303 0.55061 0.43930 -0.06635 -0.04888 0.01797 + 1888 CD . PRO A 241 ? 0.42813 0.49102 0.41484 -0.06522 -0.04672 0.03572 + 1889 N . LEU A 242 ? 0.40153 0.47431 0.38254 -0.01938 -0.01497 -0.00848 + 1890 CA . LEU A 242 ? 0.38837 0.48202 0.38253 -0.01484 -0.00502 -0.00845 + 1891 C . LEU A 242 ? 0.38217 0.51265 0.36734 -0.02113 0.00130 -0.01467 + 1892 O . LEU A 242 ? 0.37736 0.51971 0.34728 -0.01322 0.00192 -0.03480 + 1893 CB . LEU A 242 ? 0.36037 0.44340 0.35704 0.00348 -0.00438 -0.02292 + 1894 CG . LEU A 242 ? 0.32422 0.42420 0.33785 0.00563 0.00318 -0.02020 + 1895 CD1 . LEU A 242 ? 0.36810 0.44915 0.39449 -0.00099 0.00385 -0.00256 + 1896 CD2 . LEU A 242 ? 0.33500 0.43680 0.34866 0.02516 0.00161 -0.03752 + 1897 N . THR A 243 ? 0.36464 0.51192 0.35753 -0.03560 0.00600 0.00227 + 1898 CA . THR A 243 ? 0.34213 0.52563 0.32365 -0.04790 0.01265 0.00157 + 1899 C . THR A 243 ? 0.31771 0.52978 0.31072 -0.04587 0.02323 -0.00756 + 1900 O . THR A 243 ? 0.32789 0.52843 0.33795 -0.03719 0.02374 -0.00901 + 1901 CB . THR A 243 ? 0.43472 0.61680 0.41368 -0.06792 0.00917 0.02837 + 1902 OG1 . THR A 243 ? 0.30097 0.46918 0.29970 -0.07106 0.01090 0.04341 + 1903 CG2 . THR A 243 ? 0.30503 0.46488 0.27925 -0.06898 -0.00333 0.03806 + 1904 N . GLN A 244 ? 0.32118 0.57570 0.30378 -0.05554 0.03180 -0.01447 + 1905 CA . GLN A 244 ? 0.34135 0.63415 0.33740 -0.05900 0.04228 -0.02179 + 1906 C . GLN A 244 ? 0.29356 0.57162 0.30318 -0.07584 0.04223 0.00018 + 1907 O . GLN A 244 ? 0.31189 0.60278 0.33852 -0.07459 0.04601 -0.00588 + 1908 CB . GLN A 244 ? 0.39600 0.74318 0.37743 -0.07206 0.05334 -0.02993 + 1909 CG . GLN A 244 ? 0.29967 0.69864 0.29759 -0.08027 0.06533 -0.03730 + 1910 CD . GLN A 244 ? 0.34126 0.75641 0.36025 -0.05147 0.06554 -0.06380 + 1911 OE1 . GLN A 244 ? 0.30276 0.71932 0.31613 -0.02617 0.06347 -0.08649 + 1912 NE2 . GLN A 244 ? 0.26815 0.69245 0.30989 -0.05486 0.06606 -0.06112 + 1913 N . ASP A 245 ? 0.31520 0.56480 0.31735 -0.09047 0.03629 0.02474 + 1914 CA . ASP A 245 ? 0.33504 0.55915 0.34856 -0.10260 0.03419 0.04408 + 1915 C . ASP A 245 ? 0.36317 0.55602 0.39521 -0.08439 0.03058 0.03809 + 1916 O . ASP A 245 ? 0.33055 0.51440 0.37401 -0.08985 0.03224 0.04063 + 1917 CB . ASP A 245 ? 0.51234 0.71011 0.51464 -0.11573 0.02583 0.07077 + 1918 CG . ASP A 245 ? 0.80826 1.03520 0.78479 -0.13196 0.02720 0.07676 + 1919 OD1 . ASP A 245 ? 0.72924 0.96955 0.69412 -0.12175 0.02621 0.06290 + 1920 OD2 . ASP A 245 ? 0.82060 1.05476 0.78533 -0.15645 0.02881 0.09530 + 1921 N . HIS A 246 ? 0.34895 0.52462 0.38124 -0.06521 0.02552 0.02998 + 1922 CA . HIS A 246 ? 0.31319 0.46408 0.35835 -0.04955 0.02338 0.02405 + 1923 C . HIS A 246 ? 0.32582 0.49833 0.37757 -0.04095 0.02743 0.00549 + 1924 O . HIS A 246 ? 0.29372 0.45449 0.35528 -0.03813 0.02741 0.00420 + 1925 CB . HIS A 246 ? 0.32534 0.45523 0.36597 -0.03596 0.01694 0.02126 + 1926 CG . HIS A 246 ? 0.29948 0.41079 0.34114 -0.04228 0.01110 0.03957 + 1927 ND1 . HIS A 246 ? 0.33997 0.44605 0.37295 -0.04065 0.00424 0.03993 + 1928 CD2 . HIS A 246 ? 0.30900 0.40647 0.36083 -0.04901 0.00949 0.05739 + 1929 CE1 . HIS A 246 ? 0.33229 0.42913 0.37262 -0.04662 -0.00138 0.05802 + 1930 NE2 . HIS A 246 ? 0.32942 0.41988 0.38173 -0.04954 0.00162 0.06879 + 1931 N . VAL A 247 ? 0.27795 0.48447 0.32451 -0.03520 0.03022 -0.01043 + 1932 CA . VAL A 247 ? 0.25158 0.48689 0.30841 -0.02378 0.03225 -0.02880 + 1933 C . VAL A 247 ? 0.27236 0.53235 0.34126 -0.04293 0.03775 -0.02442 + 1934 O . VAL A 247 ? 0.28602 0.55061 0.36655 -0.03796 0.03577 -0.03158 + 1935 CB . VAL A 247 ? 0.25218 0.52353 0.30336 -0.01116 0.03482 -0.04870 + 1936 CG1 . VAL A 247 ? 0.23255 0.54212 0.29978 0.00350 0.03573 -0.06788 + 1937 CG2 . VAL A 247 ? 0.27510 0.51170 0.31134 0.00627 0.02694 -0.05450 + 1938 N . ASP A 248 ? 0.25851 0.53329 0.32216 -0.06745 0.04338 -0.01175 + 1939 CA . ASP A 248 ? 0.31276 0.60299 0.38456 -0.09171 0.04739 -0.00467 + 1940 C . ASP A 248 ? 0.35604 0.59641 0.43178 -0.09528 0.04168 0.00639 + 1941 O . ASP A 248 ? 0.29787 0.54361 0.38227 -0.10765 0.04202 0.00402 + 1942 CB . ASP A 248 ? 0.26422 0.57264 0.32340 -0.11986 0.05326 0.01077 + 1943 CG . ASP A 248 ? 0.39581 0.76480 0.45037 -0.11951 0.06235 -0.00353 + 1944 OD1 . ASP A 248 ? 0.35363 0.75560 0.42061 -0.09765 0.06416 -0.02728 + 1945 OD2 . ASP A 248 ? 0.36291 0.74678 0.40015 -0.14006 0.06725 0.00873 + 1946 N . ILE A 249 ? 0.31933 0.51420 0.38936 -0.08500 0.03655 0.01671 + 1947 CA . ILE A 249 ? 0.26591 0.41695 0.34069 -0.08305 0.03280 0.02300 + 1948 C . ILE A 249 ? 0.29134 0.44340 0.37287 -0.06729 0.03146 0.00629 + 1949 O . ILE A 249 ? 0.35743 0.49518 0.44267 -0.07317 0.03066 0.00364 + 1950 CB . ILE A 249 ? 0.28547 0.40035 0.35698 -0.07369 0.02859 0.03636 + 1951 CG1 . ILE A 249 ? 0.33389 0.43993 0.39797 -0.09112 0.02632 0.05698 + 1952 CG2 . ILE A 249 ? 0.29279 0.37137 0.37158 -0.06350 0.02704 0.03601 + 1953 CD1 . ILE A 249 ? 0.27799 0.36436 0.34054 -0.08145 0.02020 0.06950 + 1954 N . LEU A 250 ? 0.27834 0.44403 0.35845 -0.04760 0.02970 -0.00516 + 1955 CA . LEU A 250 ? 0.30968 0.47483 0.39180 -0.03154 0.02578 -0.01815 + 1956 C . LEU A 250 ? 0.31675 0.52466 0.40842 -0.03505 0.02523 -0.03172 + 1957 O . LEU A 250 ? 0.37156 0.58396 0.46440 -0.02099 0.01939 -0.04219 + 1958 CB . LEU A 250 ? 0.21769 0.37466 0.29208 -0.00989 0.02135 -0.02317 + 1959 CG . LEU A 250 ? 0.23918 0.35753 0.30637 -0.00630 0.02035 -0.01144 + 1960 CD1 . LEU A 250 ? 0.26637 0.37921 0.32372 0.00754 0.01536 -0.01603 + 1961 CD2 . LEU A 250 ? 0.22376 0.31602 0.28985 -0.00256 0.02010 -0.00946 + 1962 N . GLY A 251 ? 0.31269 0.55496 0.41093 -0.05472 0.03044 -0.03064 + 1963 CA . GLY A 251 ? 0.31110 0.60686 0.42321 -0.06075 0.03091 -0.04374 + 1964 C . GLY A 251 ? 0.25271 0.54570 0.37059 -0.06492 0.02492 -0.05017 + 1965 O . GLY A 251 ? 0.22737 0.55043 0.35382 -0.04997 0.01858 -0.06413 + 1966 N . PRO A 252 ? 0.32873 0.58525 0.44102 -0.08483 0.02539 -0.04100 + 1967 CA . PRO A 252 ? 0.29143 0.53997 0.40431 -0.09007 0.01920 -0.04956 + 1968 C . PRO A 252 ? 0.28240 0.51737 0.38815 -0.06300 0.01202 -0.05804 + 1969 O . PRO A 252 ? 0.34177 0.59888 0.45074 -0.06134 0.00436 -0.06956 + 1970 CB . PRO A 252 ? 0.29449 0.48859 0.39730 -0.10833 0.02131 -0.03844 + 1971 CG . PRO A 252 ? 0.35028 0.54703 0.45330 -0.12508 0.02718 -0.02335 + 1972 CD . PRO A 252 ? 0.34821 0.57377 0.45323 -0.10572 0.03025 -0.02367 + 1973 N . LEU A 253 ? 0.32145 0.52174 0.41618 -0.04411 0.01323 -0.05135 + 1974 CA . LEU A 253 ? 0.34604 0.53293 0.43002 -0.02175 0.00636 -0.05626 + 1975 C . LEU A 253 ? 0.27648 0.50312 0.36734 -0.00331 -0.00177 -0.06595 + 1976 O . LEU A 253 ? 0.34057 0.57087 0.42543 0.00994 -0.01192 -0.07226 + 1977 CB . LEU A 253 ? 0.28198 0.42682 0.35394 -0.01058 0.01007 -0.04554 + 1978 CG . LEU A 253 ? 0.31303 0.41973 0.38020 -0.02069 0.01665 -0.03862 + 1979 CD1 . LEU A 253 ? 0.30191 0.38094 0.36340 -0.01002 0.02040 -0.02826 + 1980 CD2 . LEU A 253 ? 0.35271 0.44908 0.41017 -0.02315 0.01422 -0.04810 + 1981 N . SER A 254 ? 0.30099 0.55803 0.40319 -0.00078 0.00186 -0.06784 + 1982 C . SER A 254 ? 0.28855 0.63984 0.41894 0.01469 -0.01127 -0.09221 + 1983 O . SER A 254 ? 0.39190 0.76639 0.52775 0.03682 -0.02349 -0.10200 + 1984 CA A SER A 254 ? 0.30065 0.59832 0.41273 0.02084 -0.00546 -0.08055 + 1985 CB A SER A 254 ? 0.26552 0.58672 0.38424 0.02410 0.00220 -0.08326 + 1986 OG A SER A 254 ? 0.26894 0.63374 0.40033 0.04783 -0.00381 -0.09947 + 1987 CA B SER A 254 ? 0.30070 0.59824 0.41273 0.02092 -0.00551 -0.08055 + 1988 CB B SER A 254 ? 0.26560 0.58668 0.38425 0.02459 0.00202 -0.08339 + 1989 OG B SER A 254 ? 0.20984 0.57380 0.34282 -0.00069 0.01179 -0.08374 + 1990 N . ALA A 255 ? 0.35442 0.72504 0.49427 -0.01608 -0.00446 -0.09052 + 1991 CA . ALA A 255 ? 0.26083 0.68617 0.41954 -0.02833 -0.01031 -0.10144 + 1992 C . ALA A 255 ? 0.35265 0.75618 0.49972 -0.02539 -0.02302 -0.10449 + 1993 O . ALA A 255 ? 0.40755 0.85493 0.56685 -0.01695 -0.03537 -0.11542 + 1994 CB . ALA A 255 ? 0.32061 0.76430 0.48811 -0.06764 -0.00025 -0.09671 + 1995 N . GLN A 256 ? 0.37980 0.71991 0.50326 -0.03163 -0.02043 -0.09577 + 1996 CA . GLN A 256 ? 0.40683 0.72589 0.51377 -0.03097 -0.03037 -0.10000 + 1997 C . GLN A 256 ? 0.38548 0.70452 0.48212 0.00079 -0.04348 -0.10151 + 1998 O . GLN A 256 ? 0.34141 0.67756 0.43314 0.00462 -0.05739 -0.10839 + 1999 CB . GLN A 256 ? 0.33599 0.59077 0.42085 -0.04147 -0.02194 -0.09257 + 2000 CG . GLN A 256 ? 0.41587 0.64928 0.47948 -0.04356 -0.02930 -0.09969 + 2001 CD . GLN A 256 ? 0.60631 0.78182 0.65124 -0.05090 -0.01883 -0.09624 + 2002 OE1 . GLN A 256 ? 0.62114 0.77419 0.67296 -0.05948 -0.00828 -0.08858 + 2003 NE2 . GLN A 256 ? 0.56414 0.71757 0.58481 -0.04624 -0.02209 -0.10220 + 2004 N . THR A 257 ? 0.40560 0.70273 0.49638 0.02250 -0.04115 -0.09436 + 2005 CA . THR A 257 ? 0.37645 0.66141 0.45324 0.05167 -0.05495 -0.09286 + 2006 C . THR A 257 ? 0.39036 0.72438 0.48903 0.07523 -0.06545 -0.10252 + 2007 O . THR A 257 ? 0.36897 0.70004 0.45885 0.10038 -0.08245 -0.10306 + 2008 CB . THR A 257 ? 0.36593 0.59418 0.42172 0.06104 -0.04880 -0.08013 + 2009 OG1 . THR A 257 ? 0.34731 0.58182 0.41721 0.06246 -0.03918 -0.07969 + 2010 CG2 . THR A 257 ? 0.36152 0.54836 0.39957 0.04237 -0.03791 -0.07232 + 2011 N . GLY A 258 ? 0.29642 0.67584 0.42221 0.06863 -0.05604 -0.11012 + 2012 CA . GLY A 258 ? 0.39871 0.82901 0.54760 0.09412 -0.06258 -0.12258 + 2013 C . GLY A 258 ? 0.36117 0.75666 0.49880 0.12156 -0.06303 -0.12138 + 2014 O . GLY A 258 ? 0.40254 0.82801 0.55429 0.15125 -0.07204 -0.13365 + 2015 N . ILE A 259 ? 0.33411 0.66809 0.44775 0.11306 -0.05445 -0.10837 + 2016 CA . ILE A 259 ? 0.43726 0.73097 0.53636 0.13339 -0.05577 -0.10654 + 2017 C . ILE A 259 ? 0.36262 0.66241 0.46736 0.11711 -0.03790 -0.10658 + 2018 O . ILE A 259 ? 0.24400 0.51981 0.34092 0.09157 -0.02690 -0.09415 + 2019 CB . ILE A 259 ? 0.36836 0.59042 0.43445 0.13462 -0.06199 -0.09035 + 2020 CG1 . ILE A 259 ? 0.31552 0.53330 0.37061 0.14799 -0.08045 -0.08821 + 2021 CG2 . ILE A 259 ? 0.32631 0.50496 0.37691 0.15095 -0.06475 -0.08857 + 2022 CD1 . ILE A 259 ? 0.36973 0.52811 0.39069 0.14020 -0.08322 -0.07095 + 2023 N . ALA A 260 ? 0.33258 0.66570 0.45004 0.13336 -0.03568 -0.12121 + 2024 CA . ALA A 260 ? 0.25090 0.59360 0.36912 0.11870 -0.01987 -0.12203 + 2025 C . ALA A 260 ? 0.32489 0.59958 0.41665 0.11259 -0.01829 -0.10785 + 2026 O . ALA A 260 ? 0.31234 0.53619 0.38571 0.12763 -0.02965 -0.10294 + 2027 CB . ALA A 260 ? 0.28311 0.67118 0.41465 0.14226 -0.01839 -0.14390 + 2028 N . VAL A 261 ? 0.30812 0.58413 0.39790 0.08841 -0.00501 -0.09980 + 2029 CA . VAL A 261 ? 0.26203 0.48375 0.33194 0.07949 -0.00362 -0.08549 + 2030 C . VAL A 261 ? 0.26806 0.46008 0.32222 0.10127 -0.01152 -0.09420 + 2031 O . VAL A 261 ? 0.33493 0.47369 0.37158 0.10391 -0.01901 -0.08459 + 2032 CB . VAL A 261 ? 0.29991 0.53468 0.37170 0.05237 0.00921 -0.07561 + 2033 CG1 . VAL A 261 ? 0.29317 0.48168 0.34826 0.04591 0.00868 -0.06260 + 2034 CG2 . VAL A 261 ? 0.30256 0.54786 0.38519 0.02999 0.01428 -0.06518 + 2035 N . LEU A 262 ? 0.35736 0.58334 0.41663 0.11642 -0.00987 -0.11368 + 2036 CA . LEU A 262 ? 0.34032 0.53224 0.38224 0.13884 -0.01866 -0.12589 + 2037 C . LEU A 262 ? 0.39071 0.54295 0.42473 0.16491 -0.03647 -0.12770 + 2038 O . LEU A 262 ? 0.44679 0.54456 0.45900 0.17652 -0.04703 -0.12912 + 2039 CB . LEU A 262 ? 0.32400 0.56540 0.37325 0.15277 -0.01184 -0.15074 + 2040 CG . LEU A 262 ? 0.33939 0.61003 0.38514 0.12585 0.00402 -0.14730 + 2041 CD1 . LEU A 262 ? 0.33126 0.64801 0.37699 0.14013 0.01177 -0.17408 + 2042 CD2 . LEU A 262 ? 0.31359 0.52798 0.33660 0.10770 0.00132 -0.12972 + 2043 N . ASP A 263 ? 0.37473 0.55026 0.42325 0.17218 -0.04166 -0.12639 + 2044 CA . ASP A 263 ? 0.45626 0.59034 0.49235 0.19363 -0.06050 -0.12255 + 2045 C . ASP A 263 ? 0.46856 0.54353 0.48151 0.17387 -0.06297 -0.09837 + 2046 O . ASP A 263 ? 0.47091 0.48820 0.45997 0.18400 -0.07644 -0.09200 + 2047 CB . ASP A 263 ? 0.43586 0.61808 0.49336 0.20560 -0.06681 -0.12795 + 2048 CG . ASP A 263 ? 0.49109 0.73893 0.57539 0.22921 -0.06563 -0.15345 + 2049 OD1 . ASP A 263 ? 0.60684 0.86966 0.69277 0.23072 -0.05508 -0.16692 + 2050 OD2 . ASP A 263 ? 0.57258 0.85820 0.67410 0.24363 -0.07491 -0.15964 + 2051 N . MET A 264 ? 0.39427 0.48273 0.41365 0.14538 -0.05002 -0.08501 + 2052 CA . MET A 264 ? 0.40661 0.44981 0.40831 0.12705 -0.04889 -0.06465 + 2053 C . MET A 264 ? 0.43586 0.43950 0.42237 0.11883 -0.04774 -0.05912 + 2054 O . MET A 264 ? 0.41956 0.37722 0.38655 0.11246 -0.05324 -0.04547 + 2055 CB . MET A 264 ? 0.39181 0.46005 0.40667 0.10281 -0.03521 -0.05595 + 2056 CG . MET A 264 ? 0.44510 0.47834 0.44604 0.08755 -0.03227 -0.03851 + 2057 SD . MET A 264 ? 0.47633 0.48741 0.45677 0.09771 -0.04526 -0.03271 + 2058 CE . MET A 264 ? 0.43647 0.49969 0.43629 0.09735 -0.04415 -0.04370 + 2059 N . CYS A 265 ? 0.35082 0.37440 0.34448 0.11623 -0.04085 -0.06919 + 2060 CA . CYS A 265 ? 0.37906 0.36723 0.35669 0.10891 -0.04271 -0.06690 + 2061 C . CYS A 265 ? 0.40552 0.34188 0.36026 0.12785 -0.05959 -0.07263 + 2062 O . CYS A 265 ? 0.45850 0.34758 0.39416 0.11619 -0.06526 -0.06231 + 2063 CB . CYS A 265 ? 0.34059 0.36268 0.32518 0.10524 -0.03410 -0.07959 + 2064 SG . CYS A 265 ? 0.48030 0.54713 0.48389 0.07789 -0.01728 -0.06724 + 2065 N . ALA A 266 ? 0.42019 0.36460 0.37721 0.15693 -0.06895 -0.08895 + 2066 CA . ALA A 266 ? 0.47655 0.36376 0.41036 0.17900 -0.08828 -0.09374 + 2067 C . ALA A 266 ? 0.54489 0.38372 0.45876 0.16918 -0.09797 -0.06987 + 2068 O . ALA A 266 ? 0.54300 0.31828 0.42954 0.16738 -0.11073 -0.06265 + 2069 CB . ALA A 266 ? 0.49471 0.40819 0.44062 0.21629 -0.09716 -0.11558 + 2070 N . SER A 267 ? 0.54643 0.41390 0.47086 0.16063 -0.09207 -0.05776 + 2071 CA . SER A 267 ? 0.53263 0.36281 0.43588 0.14796 -0.09776 -0.03521 + 2072 C . SER A 267 ? 0.48905 0.29509 0.38259 0.11672 -0.08847 -0.01906 + 2073 O . SER A 267 ? 0.57520 0.33081 0.44239 0.10657 -0.09709 -0.00363 + 2074 CB . SER A 267 ? 0.46540 0.33693 0.38140 0.14463 -0.09168 -0.03016 + 2075 OG . SER A 267 ? 0.57094 0.46516 0.49514 0.17239 -0.10395 -0.04251 + 2076 N . LEU A 268 ? 0.45466 0.29838 0.36969 0.10015 -0.07166 -0.02103 + 2077 CA . LEU A 268 ? 0.55152 0.38168 0.46354 0.07311 -0.06400 -0.00707 + 2078 C . LEU A 268 ? 0.54652 0.33323 0.44034 0.07022 -0.07472 -0.01035 + 2079 O . LEU A 268 ? 0.58601 0.34380 0.46724 0.04849 -0.07612 0.00430 + 2080 CB . LEU A 268 ? 0.46004 0.33851 0.39934 0.06018 -0.04715 -0.00813 + 2081 CG . LEU A 268 ? 0.41731 0.29297 0.36094 0.03604 -0.04043 0.00424 + 2082 CD1 . LEU A 268 ? 0.46565 0.32594 0.40147 0.02113 -0.03737 0.02212 + 2083 CD2 . LEU A 268 ? 0.45512 0.37434 0.42432 0.02851 -0.02774 0.00349 + 2084 N . LYS A 269 ? 0.49651 0.27992 0.38847 0.09098 -0.08219 -0.03094 + 2085 CA . LYS A 269 ? 0.63687 0.37287 0.50747 0.09001 -0.09400 -0.03854 + 2086 C . LYS A 269 ? 0.66800 0.33415 0.50716 0.08880 -0.11132 -0.02603 + 2087 O . LYS A 269 ? 0.64527 0.26693 0.46498 0.06925 -0.11856 -0.01942 + 2088 CB . LYS A 269 ? 0.67416 0.42155 0.54716 0.11795 -0.09801 -0.06708 + 2089 CG . LYS A 269 ? 0.83391 0.53873 0.68517 0.11617 -0.10769 -0.08102 + 2090 CD . LYS A 269 ? 0.75726 0.47465 0.60912 0.14891 -0.11071 -0.11313 + 2091 CE . LYS A 269 ? 1.06205 0.71528 0.89111 0.17893 -0.13216 -0.12398 + 2092 NZ . LYS A 269 ? 1.09971 0.67551 0.89461 0.16855 -0.14747 -0.12752 + 2093 N . GLU A 270 ? 0.81472 0.46986 0.64671 0.10722 -0.11958 -0.02121 + 2094 CA . GLU A 270 ? 0.79129 0.37655 0.58861 0.10557 -0.13788 -0.00549 + 2095 C . GLU A 270 ? 0.81019 0.39047 0.59829 0.06996 -0.12982 0.02288 + 2096 O . GLU A 270 ? 0.79690 0.31936 0.55541 0.05124 -0.14069 0.03855 + 2097 CB . GLU A 270 ? 0.74666 0.32508 0.53846 0.13942 -0.15194 -0.00918 + 2098 CG . GLU A 270 ? 0.91254 0.42948 0.66795 0.13472 -0.16926 0.01487 + 2099 CD . GLU A 270 ? 1.15040 0.65998 0.90153 0.16939 -0.18658 0.00681 + 2100 OE1 . GLU A 270 ? 1.35360 0.86212 1.11330 0.19451 -0.19346 -0.01674 + 2101 OE2 . GLU A 270 ? 1.10999 0.62234 0.85062 0.16972 -0.19182 0.02319 + 2102 N . LEU A 271 ? 0.79267 0.43278 0.60517 0.05942 -0.11059 0.02885 + 2103 CA . LEU A 271 ? 0.72985 0.37584 0.53758 0.02838 -0.09962 0.05175 + 2104 C . LEU A 271 ? 0.69561 0.33311 0.50531 -0.00127 -0.09516 0.05829 + 2105 O . LEU A 271 ? 0.73924 0.35477 0.53199 -0.02826 -0.09506 0.07812 + 2106 CB . LEU A 271 ? 0.60634 0.31696 0.44188 0.02753 -0.08004 0.05098 + 2107 CG . LEU A 271 ? 0.65876 0.38434 0.49119 0.04766 -0.08317 0.04834 + 2108 CD1 . LEU A 271 ? 0.63498 0.42003 0.49549 0.04356 -0.06374 0.04381 + 2109 CD2 . LEU A 271 ? 0.74363 0.42883 0.53902 0.04058 -0.09356 0.06828 + 2110 N . LEU A 272 ? 0.63177 0.29094 0.46158 0.00112 -0.09160 0.04247 + 2111 CA . LEU A 272 ? 0.69980 0.35661 0.53310 -0.02721 -0.08969 0.04793 + 2112 C . LEU A 272 ? 0.77407 0.35839 0.57238 -0.03832 -0.10933 0.05102 + 2113 O . LEU A 272 ? 0.71802 0.28968 0.50991 -0.07113 -0.10991 0.06553 + 2114 CB . LEU A 272 ? 0.62360 0.32077 0.48204 -0.02171 -0.08327 0.03103 + 2115 CG . LEU A 272 ? 0.59875 0.36175 0.49108 -0.01669 -0.06501 0.03059 + 2116 CD1 . LEU A 272 ? 0.53730 0.33063 0.44559 -0.01148 -0.06226 0.01577 + 2117 CD2 . LEU A 272 ? 0.49791 0.28867 0.40636 -0.04019 -0.05239 0.04938 + 2118 N . GLN A 273 ? 0.80196 0.33819 0.57813 -0.01160 -0.12621 0.03732 + 2119 CA . GLN A 273 ? 0.79047 0.24629 0.53040 -0.01780 -0.14775 0.03669 + 2120 C . GLN A 273 ? 0.91883 0.32512 0.62780 -0.02885 -0.15812 0.06030 + 2121 O . GLN A 273 ? 0.99514 0.36763 0.68561 -0.05300 -0.16578 0.06853 + 2122 CB . GLN A 273 ? 0.90177 0.32975 0.63350 0.02076 -0.16126 0.00784 + 2123 CG . GLN A 273 ? 0.85410 0.33516 0.61165 0.02922 -0.15006 -0.01638 + 2124 CD . GLN A 273 ? 0.94875 0.42459 0.70484 0.07141 -0.15736 -0.04645 + 2125 OE1 . GLN A 273 ? 0.95848 0.41851 0.70946 0.10071 -0.16592 -0.04874 + 2126 NE2 . GLN A 273 ? 0.94418 0.43768 0.70483 0.07516 -0.15421 -0.07028 + 2127 N . ASN A 274 ? 0.90189 0.32177 0.60979 -0.01202 -0.15575 0.06922 + 2128 CA . ASN A 274 ? 0.87237 0.26653 0.55510 -0.02087 -0.16230 0.08929 + 2129 C . ASN A 274 ? 0.90599 0.33451 0.59061 -0.05296 -0.14524 0.11438 + 2130 O . ASN A 274 ? 0.94310 0.35321 0.60464 -0.06757 -0.14853 0.13249 + 2131 CB . ASN A 274 ? 0.91818 0.30519 0.59447 0.01834 -0.17362 0.08250 + 2132 CG . ASN A 274 ? 1.00843 0.37576 0.68873 0.05472 -0.18758 0.05445 + 2133 OD1 . ASN A 274 ? 1.05674 0.40579 0.73733 0.05018 -0.19035 0.04014 + 2134 ND2 . ASN A 274 ? 0.98426 0.36024 0.66813 0.09063 -0.19617 0.04548 + 2135 N . GLY A 275 ? 0.83994 0.31989 0.55115 -0.06377 -0.12670 0.11526 + 2136 CA . GLY A 275 ? 0.82032 0.34615 0.53833 -0.08649 -0.10729 0.13347 + 2137 C . GLY A 275 ? 0.88490 0.42497 0.59494 -0.06367 -0.10608 0.13506 + 2138 O . GLY A 275 ? 0.83793 0.36142 0.54390 -0.03001 -0.11975 0.12220 + 2139 N . MET A 276 ? 0.89047 0.46658 0.59897 -0.08263 -0.08927 0.14980 + 2140 CA . MET A 276 ? 0.74493 0.33758 0.44164 -0.06681 -0.08734 0.15202 + 2141 C . MET A 276 ? 0.98504 0.52957 0.63221 -0.07903 -0.10067 0.17596 + 2142 O . MET A 276 ? 1.01521 0.56692 0.64360 -0.06792 -0.10289 0.18090 + 2143 CB . MET A 276 ? 0.73955 0.40588 0.46495 -0.07516 -0.05954 0.14767 + 2144 CG . MET A 276 ? 0.74632 0.46047 0.51949 -0.05715 -0.04865 0.12387 + 2145 SD . MET A 276 ? 0.82572 0.61427 0.63362 -0.06728 -0.01815 0.11889 + 2146 CE . MET A 276 ? 0.70390 0.49969 0.48284 -0.06035 -0.01526 0.12175 + 2147 N . ASN A 277 ? 0.95453 0.46660 0.59032 -0.09992 -0.10735 0.18462 + 2148 CA . ASN A 277 ? 1.03392 0.50984 0.63356 -0.10910 -0.11919 0.20147 + 2149 C . ASN A 277 ? 1.09021 0.60334 0.67414 -0.12788 -0.10254 0.21782 + 2150 O . ASN A 277 ? 1.12189 0.61548 0.67455 -0.12323 -0.11280 0.22925 + 2151 CB . ASN A 277 ? 1.19065 0.62156 0.77345 -0.07304 -0.14515 0.19476 + 2152 CG . ASN A 277 ? 1.29090 0.66549 0.86889 -0.06591 -0.16482 0.18651 + 2153 OD1 . ASN A 277 ? 1.21877 0.59303 0.81932 -0.05349 -0.16601 0.16729 + 2154 ND2 . ASN A 277 ? 1.12458 0.44956 0.67014 -0.07374 -0.18082 0.20065 + 2155 N . GLY A 278 ? 1.01752 0.58735 0.62345 -0.14831 -0.07649 0.21780 + 2156 CA . GLY A 278 ? 1.00502 0.61741 0.59789 -0.16538 -0.05710 0.22861 + 2157 C . GLY A 278 ? 1.04825 0.68215 0.63053 -0.14321 -0.05440 0.22245 + 2158 O . GLY A 278 ? 0.93891 0.60352 0.50241 -0.15499 -0.04060 0.22945 + 2159 N . ARG A 279 ? 0.98385 0.60460 0.57620 -0.11162 -0.06756 0.20795 + 2160 CA . ARG A 279 ? 0.89418 0.55063 0.49182 -0.08783 -0.06393 0.19315 + 2161 C . ARG A 279 ? 0.88318 0.60971 0.52955 -0.08749 -0.03529 0.17150 + 2162 O . ARG A 279 ? 0.80390 0.54913 0.48072 -0.10075 -0.02182 0.16868 + 2163 CB . ARG A 279 ? 0.92864 0.56039 0.53440 -0.04970 -0.08861 0.17889 + 2164 CG . ARG A 279 ? 0.89183 0.45392 0.46032 -0.04165 -0.11889 0.19497 + 2165 CD . ARG A 279 ? 0.93529 0.48658 0.51136 0.00011 -0.14218 0.17991 + 2166 NE . ARG A 279 ? 0.89422 0.49008 0.46930 0.01247 -0.13966 0.17256 + 2167 CZ . ARG A 279 ? 0.99102 0.58477 0.56271 0.04355 -0.16207 0.16593 + 2168 NH1 . ARG A 279 ? 0.91208 0.46991 0.49007 0.06833 -0.18465 0.16196 + 2169 NH2 . ARG A 279 ? 0.91684 0.55793 0.49006 0.04887 -0.15789 0.15756 + 2170 N . THR A 280 ? 0.88358 0.64689 0.53627 -0.07204 -0.02801 0.15622 + 2171 CA . THR A 280 ? 0.76544 0.58609 0.46022 -0.06824 -0.00382 0.13480 + 2172 C . THR A 280 ? 0.70856 0.54186 0.43003 -0.03913 -0.01181 0.11206 + 2173 O . THR A 280 ? 0.79104 0.60655 0.49385 -0.02267 -0.03141 0.11101 + 2174 CB . THR A 280 ? 0.64401 0.50182 0.32137 -0.08221 0.01743 0.13442 + 2175 OG1 . THR A 280 ? 0.95305 0.79654 0.58797 -0.07585 0.00384 0.13847 + 2176 CG2 . THR A 280 ? 0.70580 0.56876 0.36712 -0.11442 0.03185 0.15455 + 2177 N . ILE A 281 ? 0.66442 0.53056 0.43032 -0.03394 0.00267 0.09513 + 2178 CA . ILE A 281 ? 0.56469 0.45022 0.35834 -0.01312 -0.00001 0.07403 + 2179 C . ILE A 281 ? 0.52386 0.44871 0.33676 -0.01655 0.02233 0.05986 + 2180 O . ILE A 281 ? 0.50847 0.45137 0.34596 -0.02473 0.03875 0.05931 + 2181 CB . ILE A 281 ? 0.47620 0.35580 0.30186 -0.00331 -0.00669 0.06788 + 2182 CG1 . ILE A 281 ? 0.57421 0.40936 0.37834 0.00261 -0.02894 0.07849 + 2183 CG2 . ILE A 281 ? 0.50117 0.40549 0.35412 0.01324 -0.00752 0.04816 + 2184 CD1 . ILE A 281 ? 0.48006 0.30873 0.30981 0.01294 -0.03556 0.06959 + 2185 N . LEU A 282 ? 0.50756 0.44474 0.30865 -0.00976 0.02155 0.04779 + 2186 CA . LEU A 282 ? 0.46081 0.42690 0.27312 -0.01162 0.04096 0.03126 + 2187 C . LEU A 282 ? 0.47816 0.45895 0.28135 -0.02681 0.06187 0.03789 + 2188 O . LEU A 282 ? 0.45734 0.46184 0.28849 -0.02633 0.08044 0.02727 + 2189 CB . LEU A 282 ? 0.41563 0.39472 0.27276 -0.00289 0.04653 0.01662 + 2190 CG . LEU A 282 ? 0.39791 0.37626 0.26743 0.00871 0.03156 0.00558 + 2191 CD1 . LEU A 282 ? 0.37423 0.36245 0.28363 0.01188 0.03837 -0.00340 + 2192 CD2 . LEU A 282 ? 0.44352 0.42979 0.29206 0.00989 0.02762 -0.00742 + 2193 N . GLY A 283 ? 0.52080 0.48881 0.28483 -0.04034 0.05846 0.05630 + 2194 CA . GLY A 283 ? 0.54191 0.53095 0.29545 -0.05869 0.07950 0.06417 + 2195 C . GLY A 283 ? 0.53613 0.53607 0.32334 -0.06787 0.08911 0.07288 + 2196 O . GLY A 283 ? 0.55683 0.59032 0.35164 -0.07994 0.11069 0.07338 + 2197 N . SER A 284 ? 0.53084 0.50788 0.33895 -0.06254 0.07370 0.07844 + 2198 CA . SER A 284 ? 0.48019 0.46595 0.31852 -0.07255 0.07867 0.08669 + 2199 C . SER A 284 ? 0.52703 0.47023 0.34291 -0.08467 0.05932 0.10709 + 2200 O . SER A 284 ? 0.51960 0.42564 0.31872 -0.07228 0.03837 0.10763 + 2201 CB . SER A 284 ? 0.44581 0.44341 0.33094 -0.05569 0.07850 0.07191 + 2202 OG . SER A 284 ? 0.51754 0.52268 0.42877 -0.06568 0.07916 0.08090 + 2203 N . ALA A 285 ? 0.58924 0.53857 0.40578 -0.10877 0.06586 0.12278 + 2204 CA . ALA A 285 ? 0.57040 0.47374 0.36571 -0.12426 0.04743 0.14173 + 2205 C . ALA A 285 ? 0.53163 0.43006 0.36187 -0.12098 0.03957 0.13692 + 2206 O . ALA A 285 ? 0.57798 0.43581 0.39272 -0.13379 0.02381 0.14896 + 2207 CB . ALA A 285 ? 0.60885 0.51808 0.37944 -0.15925 0.05703 0.16377 + 2208 N . LEU A 286 ? 0.49187 0.42710 0.36517 -0.10504 0.04898 0.11988 + 2209 CA . LEU A 286 ? 0.44915 0.38409 0.35352 -0.10017 0.04123 0.11434 + 2210 C . LEU A 286 ? 0.52180 0.45723 0.44222 -0.07210 0.03638 0.09622 + 2211 O . LEU A 286 ? 0.51797 0.46180 0.43329 -0.05837 0.04150 0.08683 + 2212 CB . LEU A 286 ? 0.46469 0.44989 0.40886 -0.11179 0.05660 0.11523 + 2213 CG . LEU A 286 ? 0.49112 0.49812 0.42980 -0.14219 0.06756 0.13133 + 2214 CD1 . LEU A 286 ? 0.43425 0.50700 0.42125 -0.14335 0.08561 0.12634 + 2215 CD2 . LEU A 286 ? 0.63701 0.60325 0.55552 -0.16641 0.05015 0.14668 + 2216 N . LEU A 287 ? 0.49022 0.41893 0.42891 -0.06639 0.02665 0.09116 + 2217 CA . LEU A 287 ? 0.44621 0.38256 0.40279 -0.04487 0.02403 0.07583 + 2218 C . LEU A 287 ? 0.38666 0.36477 0.37969 -0.04140 0.03896 0.07036 + 2219 O . LEU A 287 ? 0.35703 0.35589 0.37280 -0.05114 0.04279 0.07611 + 2220 CB . LEU A 287 ? 0.44502 0.35889 0.40141 -0.04085 0.00845 0.07218 + 2221 CG . LEU A 287 ? 0.48020 0.34666 0.40176 -0.03703 -0.00871 0.07383 + 2222 CD1 . LEU A 287 ? 0.50544 0.35209 0.42751 -0.03129 -0.02210 0.06566 + 2223 CD2 . LEU A 287 ? 0.45598 0.31772 0.36359 -0.01847 -0.01204 0.06677 + 2224 N A GLU A 288 ? 0.35244 0.34124 0.35089 -0.02736 0.04552 0.05916 + 2225 CA A GLU A 288 ? 0.32765 0.34571 0.35679 -0.02077 0.05798 0.05272 + 2226 C A GLU A 288 ? 0.27502 0.29318 0.32391 -0.01245 0.05059 0.04832 + 2227 O A GLU A 288 ? 0.26518 0.26915 0.30360 -0.00576 0.04221 0.04173 + 2228 CB A GLU A 288 ? 0.30136 0.32408 0.32168 -0.01242 0.06790 0.04160 + 2229 CG A GLU A 288 ? 0.35435 0.39835 0.40336 -0.00298 0.08007 0.03249 + 2230 CD A GLU A 288 ? 0.35022 0.42473 0.41661 -0.00725 0.09460 0.03634 + 2231 OE1 A GLU A 288 ? 0.41503 0.49729 0.46137 -0.01740 0.10272 0.03984 + 2232 OE2 A GLU A 288 ? 0.30159 0.39529 0.40181 -0.00073 0.09751 0.03665 + 2233 N B GLU A 288 ? 0.35256 0.34134 0.35110 -0.02731 0.04547 0.05913 + 2234 CA B GLU A 288 ? 0.32323 0.34136 0.35238 -0.02080 0.05803 0.05274 + 2235 C B GLU A 288 ? 0.27743 0.29584 0.32649 -0.01229 0.05081 0.04816 + 2236 O B GLU A 288 ? 0.27793 0.28253 0.31681 -0.00540 0.04277 0.04132 + 2237 CB B GLU A 288 ? 0.31337 0.33625 0.33345 -0.01264 0.06806 0.04176 + 2238 CG B GLU A 288 ? 0.36546 0.39377 0.36238 -0.02222 0.07764 0.04610 + 2239 CD B GLU A 288 ? 0.37985 0.44328 0.39941 -0.02822 0.09449 0.04875 + 2240 OE1 B GLU A 288 ? 0.41803 0.50059 0.47201 -0.01790 0.09970 0.04250 + 2241 OE2 B GLU A 288 ? 0.34647 0.42007 0.34973 -0.04329 0.10206 0.05776 + 2242 N . ASP A 289 ? 0.24901 0.28717 0.32656 -0.01331 0.05345 0.05267 + 2243 CA . ASP A 289 ? 0.30441 0.34342 0.39759 -0.00819 0.04608 0.05218 + 2244 C . ASP A 289 ? 0.25792 0.31013 0.37676 0.00191 0.05308 0.04962 + 2245 O . ASP A 289 ? 0.30975 0.36487 0.44373 0.00399 0.04666 0.05438 + 2246 CB . ASP A 289 ? 0.23125 0.27519 0.33077 -0.01826 0.03651 0.06168 + 2247 CG . ASP A 289 ? 0.30425 0.37761 0.43143 -0.02305 0.04137 0.07028 + 2248 OD1 . ASP A 289 ? 0.35040 0.43969 0.48498 -0.02230 0.05377 0.06948 + 2249 OD2 . ASP A 289 ? 0.45685 0.54207 0.59879 -0.02748 0.03271 0.07723 + 2250 N . GLU A 290 ? 0.24745 0.30467 0.36870 0.00875 0.06519 0.04190 + 2251 CA . GLU A 290 ? 0.31869 0.38109 0.46303 0.02164 0.07110 0.03674 + 2252 C . GLU A 290 ? 0.30543 0.34447 0.43674 0.02744 0.07190 0.02405 + 2253 O . GLU A 290 ? 0.28296 0.31794 0.42434 0.03828 0.07912 0.01463 + 2254 CB . GLU A 290 ? 0.25830 0.34761 0.41941 0.02726 0.08538 0.03362 + 2255 CG . GLU A 290 ? 0.37953 0.49872 0.55495 0.01651 0.08517 0.04637 + 2256 CD . GLU A 290 ? 0.50371 0.65218 0.72007 0.02655 0.08446 0.05167 + 2257 OE1 . GLU A 290 ? 0.33929 0.49871 0.57586 0.04458 0.09400 0.04206 + 2258 OE2 . GLU A 290 ? 0.43658 0.59703 0.66458 0.01761 0.07313 0.06447 + 2259 N . PHE A 291 ? 0.24175 0.26649 0.35191 0.02061 0.06404 0.02220 + 2260 CA . PHE A 291 ? 0.27627 0.28433 0.37646 0.02129 0.06227 0.01147 + 2261 C . PHE A 291 ? 0.29004 0.29388 0.39136 0.01468 0.05163 0.01756 + 2262 O . PHE A 291 ? 0.22843 0.23874 0.31965 0.00984 0.04541 0.02070 + 2263 CB . PHE A 291 ? 0.30688 0.31245 0.38101 0.01878 0.06331 0.00160 + 2264 CG . PHE A 291 ? 0.34819 0.35797 0.41415 0.02292 0.07516 -0.00652 + 2265 CD1 . PHE A 291 ? 0.41218 0.41320 0.47919 0.02902 0.08233 -0.02114 + 2266 CD2 . PHE A 291 ? 0.34839 0.36928 0.40221 0.01906 0.07922 -0.00023 + 2267 CE1 . PHE A 291 ? 0.40992 0.41870 0.46652 0.03334 0.09504 -0.03161 + 2268 CE2 . PHE A 291 ? 0.42093 0.45127 0.46403 0.02030 0.09207 -0.00723 + 2269 CZ . PHE A 291 ? 0.33355 0.36053 0.37813 0.02849 0.10081 -0.02413 + 2270 N . THR A 292 ? 0.27755 0.26923 0.38901 0.01431 0.04956 0.01880 + 2271 CA . THR A 292 ? 0.24477 0.23545 0.35325 0.00398 0.04145 0.02464 + 2272 C . THR A 292 ? 0.29072 0.28355 0.38415 -0.00337 0.04033 0.01295 + 2273 O . THR A 292 ? 0.26022 0.24794 0.34536 -0.00049 0.04414 0.00075 + 2274 CB . THR A 292 ? 0.26309 0.23529 0.38301 0.00268 0.03810 0.03282 + 2275 OG1 . THR A 292 ? 0.31175 0.26060 0.42894 0.00413 0.04147 0.02108 + 2276 CG2 . THR A 292 ? 0.29312 0.26796 0.43234 0.01374 0.03724 0.04378 + 2277 N . PRO A 293 ? 0.24016 0.24598 0.32998 -0.01312 0.03509 0.01563 + 2278 CA . PRO A 293 ? 0.29985 0.31611 0.38189 -0.02104 0.03350 0.00439 + 2279 C . PRO A 293 ? 0.26691 0.26306 0.34881 -0.02893 0.03471 -0.00204 + 2280 O . PRO A 293 ? 0.27341 0.27422 0.34759 -0.03161 0.03409 -0.01529 + 2281 CB . PRO A 293 ? 0.23703 0.27544 0.32009 -0.03120 0.03012 0.01007 + 2282 CG . PRO A 293 ? 0.27170 0.31335 0.35512 -0.02354 0.02877 0.01870 + 2283 CD . PRO A 293 ? 0.26052 0.27964 0.35201 -0.01692 0.03080 0.02656 + 2284 N . PHE A 294 ? 0.28538 0.25612 0.37417 -0.03229 0.03454 0.00672 + 2285 CA . PHE A 294 ? 0.35096 0.29145 0.43701 -0.03886 0.03430 -0.00099 + 2286 C . PHE A 294 ? 0.36932 0.29664 0.45116 -0.02434 0.04022 -0.01639 + 2287 O . PHE A 294 ? 0.39295 0.30667 0.46477 -0.03042 0.04005 -0.03135 + 2288 CB . PHE A 294 ? 0.39857 0.30721 0.49127 -0.04249 0.03029 0.01354 + 2289 CG . PHE A 294 ? 0.64195 0.50597 0.73136 -0.04346 0.02910 0.00453 + 2290 CD1 . PHE A 294 ? 0.57142 0.42270 0.64966 -0.06516 0.02541 -0.00344 + 2291 CD2 . PHE A 294 ? 0.65553 0.49137 0.75390 -0.02256 0.03124 0.00240 + 2292 CE1 . PHE A 294 ? 0.65676 0.45928 0.72855 -0.06725 0.02284 -0.01383 + 2293 CE2 . PHE A 294 ? 0.74792 0.53744 0.84179 -0.02013 0.02971 -0.00935 + 2294 CZ . PHE A 294 ? 0.66677 0.43521 0.74519 -0.04316 0.02497 -0.01766 + 2295 N . ASP A 295 ? 0.33829 0.27227 0.42635 -0.00741 0.04577 -0.01354 + 2296 CA . ASP A 295 ? 0.35386 0.28402 0.43590 0.00495 0.05409 -0.02779 + 2297 C . ASP A 295 ? 0.37171 0.31706 0.43383 -0.00033 0.05354 -0.04012 + 2298 O . ASP A 295 ? 0.41606 0.35135 0.46495 0.00132 0.05735 -0.05624 + 2299 CB . ASP A 295 ? 0.32614 0.27233 0.41910 0.01873 0.06055 -0.01998 + 2300 CG . ASP A 295 ? 0.36465 0.29940 0.48003 0.02895 0.06071 -0.01093 + 2301 OD1 . ASP A 295 ? 0.42179 0.32613 0.54066 0.03013 0.05761 -0.01430 + 2302 OD2 . ASP A 295 ? 0.34015 0.29511 0.46947 0.03554 0.06232 -0.00010 + 2303 N . VAL A 296 ? 0.31300 0.28259 0.37163 -0.00497 0.04779 -0.03361 + 2304 CA . VAL A 296 ? 0.29699 0.28226 0.33835 -0.00694 0.04367 -0.04315 + 2305 C . VAL A 296 ? 0.35645 0.33980 0.39323 -0.02056 0.03807 -0.05536 + 2306 O . VAL A 296 ? 0.34647 0.33003 0.36704 -0.02196 0.03656 -0.06906 + 2307 CB . VAL A 296 ? 0.27660 0.28492 0.31797 -0.00425 0.03723 -0.03432 + 2308 CG1 . VAL A 296 ? 0.28533 0.30900 0.31060 -0.00265 0.02963 -0.04291 + 2309 CG2 . VAL A 296 ? 0.26304 0.26876 0.30589 0.00482 0.04139 -0.02298 + 2310 N . VAL A 297 ? 0.32982 0.31240 0.37869 -0.03364 0.03440 -0.05004 + 2311 CA . VAL A 297 ? 0.39331 0.37539 0.43892 -0.05219 0.02875 -0.06040 + 2312 C . VAL A 297 ? 0.46401 0.40642 0.49983 -0.05414 0.03157 -0.07339 + 2313 O . VAL A 297 ? 0.48028 0.42096 0.50354 -0.06469 0.02714 -0.08923 + 2314 CB . VAL A 297 ? 0.38096 0.37190 0.43946 -0.06996 0.02558 -0.04914 + 2315 CG1 . VAL A 297 ? 0.36128 0.35206 0.41691 -0.09464 0.01983 -0.05876 + 2316 CG2 . VAL A 297 ? 0.31022 0.34436 0.37653 -0.06587 0.02390 -0.04200 + 2317 N . ARG A 298 ? 0.49997 0.41125 0.54166 -0.04261 0.03808 -0.06866 + 2318 CA . ARG A 298 ? 0.50186 0.37250 0.53540 -0.03881 0.04147 -0.08402 + 2319 C . ARG A 298 ? 0.54104 0.41988 0.55491 -0.03015 0.04658 -0.10320 + 2320 O . ARG A 298 ? 0.56721 0.42501 0.56477 -0.03721 0.04491 -0.12297 + 2321 CB . ARG A 298 ? 0.50935 0.35466 0.55792 -0.02133 0.04716 -0.07507 + 2322 CG . ARG A 298 ? 0.68448 0.47685 0.73080 -0.01811 0.04653 -0.08696 + 2323 CD . ARG A 298 ? 0.77040 0.55428 0.81806 0.00868 0.05837 -0.10204 + 2324 NE . ARG A 298 ? 0.71048 0.51655 0.78042 0.02789 0.06454 -0.08648 + 2325 CZ . ARG A 298 ? 0.76438 0.57165 0.84515 0.05195 0.07524 -0.09528 + 2326 NH1 . ARG A 298 ? 0.55017 0.33414 0.62000 0.06298 0.08228 -0.12122 + 2327 NH2 . ARG A 298 ? 0.57353 0.40941 0.67711 0.06486 0.07915 -0.07932 + 2328 N . GLN A 299 ? 0.47303 0.38046 0.48462 -0.01716 0.05203 -0.09731 + 2329 CA . GLN A 299 ? 0.49436 0.41076 0.48290 -0.01038 0.05750 -0.11147 + 2330 C . GLN A 299 ? 0.55736 0.49668 0.52731 -0.02195 0.04659 -0.11716 + 2331 O . GLN A 299 ? 0.59039 0.53072 0.53498 -0.02209 0.04740 -0.13241 + 2332 CB . GLN A 299 ? 0.42014 0.35518 0.41138 0.00449 0.06722 -0.10003 + 2333 CG . GLN A 299 ? 0.42388 0.36638 0.38956 0.01048 0.07659 -0.11278 + 2334 CD . GLN A 299 ? 0.48279 0.44236 0.45442 0.02137 0.08883 -0.10128 + 2335 OE1 . GLN A 299 ? 0.51982 0.49372 0.46852 0.02227 0.09616 -0.10449 + 2336 NE2 . GLN A 299 ? 0.44639 0.40656 0.44746 0.02717 0.09053 -0.08688 + 2337 N . CYS A 300 ? 0.42541 0.38657 0.40722 -0.03074 0.03607 -0.10628 + 2338 CA . CYS A 300 ? 0.57857 0.56886 0.54902 -0.03797 0.02377 -0.11117 + 2339 C . CYS A 300 ? 0.64945 0.64283 0.62479 -0.05943 0.01423 -0.12173 + 2340 O . CYS A 300 ? 0.64954 0.67749 0.62544 -0.06667 0.00240 -0.12416 + 2341 CB . CYS A 300 ? 0.36678 0.38670 0.34753 -0.02950 0.01824 -0.09489 + 2342 SG . CYS A 300 ? 0.50875 0.52278 0.47799 -0.01078 0.02635 -0.08204 + 2343 N . SER A 301 ? 0.71907 0.67687 0.69850 -0.07005 0.01802 -0.12777 + 2344 CA . SER A 301 ? 0.59471 0.54635 0.57337 -0.09563 0.00886 -0.13905 + 2345 C . SER A 301 ? 0.72854 0.62723 0.69104 -0.10134 0.01177 -0.15736 + 2346 O . SER A 301 ? 0.82326 0.71036 0.77929 -0.12538 0.00272 -0.16969 + 2347 CB . SER A 301 ? 0.74791 0.70854 0.75061 -0.11186 0.00623 -0.12340 + 2348 OG . SER A 301 ? 0.80306 0.72098 0.81288 -0.10783 0.01350 -0.11317 + 2349 N . GLY A 302 ? 0.75403 0.62141 0.71074 -0.08051 0.02367 -0.16102 + 2350 CA . GLY A 302 ? 0.75180 0.56874 0.69224 -0.08007 0.02702 -0.18304 + 2351 C . GLY A 302 ? 0.68701 0.45257 0.63952 -0.08846 0.02455 -0.17903 + 2352 O . GLY A 302 ? 0.74740 0.46989 0.68503 -0.10300 0.01857 -0.19748 + 2353 N . VAL A 303 ? 0.72529 0.49033 0.70146 -0.08059 0.02736 -0.15493 + 2354 CA . VAL A 303 ? 0.92594 0.63971 0.91112 -0.08830 0.02266 -0.14594 + 2355 C . VAL A 303 ? 0.89249 0.55327 0.87298 -0.06370 0.02921 -0.16171 + 2356 O . VAL A 303 ? 0.84273 0.51750 0.83358 -0.03468 0.04058 -0.15992 + 2357 CB . VAL A 303 ? 0.92737 0.66085 0.93578 -0.08704 0.02249 -0.11485 + 2358 CG1 . VAL A 303 ? 0.86852 0.54661 0.88124 -0.09766 0.01502 -0.10182 + 2359 CG2 . VAL A 303 ? 0.75197 0.54365 0.76593 -0.10630 0.01821 -0.10380 + 2360 N . THR A 304 ? 0.85476 0.45520 0.82048 -0.07533 0.02180 -0.17827 + 2361 CA . THR A 304 ? 0.88078 0.42401 0.84121 -0.05007 0.02643 -0.19804 + 2362 C . THR A 304 ? 0.88493 0.37036 0.85947 -0.04677 0.01775 -0.17943 + 2363 O . THR A 304 ? 0.99158 0.48294 0.97630 -0.06730 0.00916 -0.15060 + 2364 CB . THR A 304 ? 0.86107 0.36664 0.79025 -0.06185 0.02269 -0.23356 + 2365 OG1 . THR A 304 ? 1.00600 0.47709 0.92537 -0.10082 0.00604 -0.22954 + 2366 CG2 . THR A 304 ? 0.83131 0.39474 0.74306 -0.06400 0.02941 -0.24974 + 2367 N . PHE A 305 ? 0.90044 0.32964 0.87421 -0.01942 0.01962 -0.19645 + 2368 CA . PHE A 305 ? 1.04560 0.41476 1.03259 -0.00889 0.00931 -0.17849 + 2369 C . PHE A 305 ? 1.03124 0.32127 0.98918 0.00110 0.00111 -0.19885 + 2370 O . PHE A 305 ? 1.17771 0.46169 1.13134 0.03751 0.01134 -0.21936 + 2371 CB . PHE A 305 ? 0.88675 0.29032 0.90533 0.02903 0.01835 -0.16281 + 2372 CG . PHE A 305 ? 0.83389 0.32294 0.86617 0.02342 0.02712 -0.14323 + 2373 CD1 . PHE A 305 ? 0.85628 0.36660 0.89516 -0.00102 0.01854 -0.11079 + 2374 CD2 . PHE A 305 ? 0.75436 0.30021 0.78953 0.04108 0.04382 -0.15803 + 2375 CE1 . PHE A 305 ? 0.80524 0.38781 0.85462 -0.00425 0.02568 -0.09621 + 2376 CE2 . PHE A 305 ? 0.78142 0.39573 0.82597 0.03522 0.04963 -0.14000 + 2377 CZ . PHE A 305 ? 0.84191 0.47251 0.89402 0.01405 0.04013 -0.11054 + 2410 N . SER B 1 ? 0.61031 0.70388 0.67323 -0.10461 -0.19419 -0.05736 + 2411 CA . SER B 1 ? 0.69672 0.75255 0.72068 -0.11409 -0.19471 -0.06044 + 2412 C . SER B 1 ? 0.65250 0.67961 0.64964 -0.10611 -0.17589 -0.05931 + 2413 O . SER B 1 ? 0.44421 0.46650 0.43174 -0.09266 -0.17117 -0.05575 + 2414 CB . SER B 1 ? 0.52178 0.56277 0.52034 -0.11476 -0.21515 -0.06233 + 2415 OG . SER B 1 ? 0.46442 0.50290 0.45364 -0.09981 -0.21946 -0.05753 + 2416 N . GLY B 2 ? 0.65015 0.65836 0.63656 -0.11477 -0.16639 -0.06235 + 2417 CA . GLY B 2 ? 0.51646 0.49984 0.48177 -0.10732 -0.14974 -0.06281 + 2418 C . GLY B 2 ? 0.53190 0.53151 0.52058 -0.10145 -0.13383 -0.05729 + 2419 O . GLY B 2 ? 0.50496 0.53594 0.52378 -0.09936 -0.13392 -0.05343 + 2420 N . PHE B 3 ? 0.57492 0.55305 0.54928 -0.09812 -0.12039 -0.05807 + 2421 CA . PHE B 3 ? 0.38101 0.36979 0.37213 -0.09310 -0.10563 -0.05286 + 2422 C . PHE B 3 ? 0.42152 0.38718 0.39111 -0.08204 -0.09376 -0.05422 + 2423 O . PHE B 3 ? 0.38957 0.32861 0.33907 -0.08388 -0.09295 -0.05994 + 2424 CB . PHE B 3 ? 0.37169 0.36386 0.37722 -0.10729 -0.10357 -0.05104 + 2425 CG . PHE B 3 ? 0.34558 0.35966 0.37346 -0.10552 -0.09130 -0.04490 + 2426 CD1 . PHE B 3 ? 0.36302 0.41509 0.42001 -0.10545 -0.09174 -0.04289 + 2427 CD2 . PHE B 3 ? 0.38402 0.38125 0.40387 -0.10335 -0.08005 -0.04219 + 2428 CE1 . PHE B 3 ? 0.30598 0.37901 0.38157 -0.10401 -0.07961 -0.03905 + 2429 CE2 . PHE B 3 ? 0.35071 0.36726 0.38776 -0.10286 -0.06928 -0.03664 + 2430 CZ . PHE B 3 ? 0.32304 0.37761 0.38693 -0.10358 -0.06826 -0.03545 + 2431 N . ARG B 4 ? 0.44310 0.41963 0.41829 -0.07044 -0.08513 -0.04995 + 2432 CA . ARG B 4 ? 0.39639 0.35737 0.35449 -0.06024 -0.07389 -0.05097 + 2433 C . ARG B 4 ? 0.39774 0.37041 0.37290 -0.05450 -0.06191 -0.04535 + 2434 O . ARG B 4 ? 0.38736 0.38281 0.38518 -0.05540 -0.06196 -0.04086 + 2435 CB . ARG B 4 ? 0.39714 0.35598 0.33789 -0.05332 -0.07640 -0.05094 + 2436 CG . ARG B 4 ? 0.47851 0.42689 0.39920 -0.05932 -0.08941 -0.05579 + 2437 CD . ARG B 4 ? 0.58397 0.50768 0.47734 -0.06007 -0.08486 -0.06506 + 2438 NE . ARG B 4 ? 0.58126 0.50082 0.46339 -0.05101 -0.07099 -0.06567 + 2439 CZ . ARG B 4 ? 0.69294 0.59775 0.54942 -0.04900 -0.06521 -0.07441 + 2440 NH1 . ARG B 4 ? 0.71471 0.60405 0.55100 -0.05443 -0.07220 -0.08402 + 2441 NH2 . ARG B 4 ? 0.76207 0.66935 0.61333 -0.04182 -0.05188 -0.07454 + 2442 N . LYS B 5 ? 0.38303 0.34147 0.34761 -0.04818 -0.05182 -0.04679 + 2443 CA . LYS B 5 ? 0.42995 0.39722 0.40655 -0.04195 -0.04111 -0.04172 + 2444 C . LYS B 5 ? 0.44514 0.42353 0.42193 -0.03381 -0.03913 -0.03853 + 2445 O . LYS B 5 ? 0.49546 0.46444 0.45522 -0.02869 -0.03561 -0.04032 + 2446 CB . LYS B 5 ? 0.36938 0.31856 0.33621 -0.03743 -0.03343 -0.04483 + 2447 CG . LYS B 5 ? 0.48758 0.44398 0.46697 -0.03355 -0.02474 -0.03923 + 2448 CD . LYS B 5 ? 0.44067 0.37770 0.41454 -0.03165 -0.02228 -0.04180 + 2449 CE . LYS B 5 ? 0.41372 0.33610 0.38606 -0.04239 -0.03064 -0.04231 + 2450 NZ . LYS B 5 ? 0.53108 0.42991 0.49761 -0.03964 -0.03129 -0.04416 + 2451 N . MET B 6 ? 0.35957 0.35806 0.35552 -0.03311 -0.04163 -0.03434 + 2452 CA . MET B 6 ? 0.35526 0.36123 0.35200 -0.02604 -0.04525 -0.03156 + 2453 C . MET B 6 ? 0.32505 0.33928 0.33268 -0.01898 -0.03618 -0.02802 + 2454 O . MET B 6 ? 0.35487 0.38214 0.38005 -0.02044 -0.03106 -0.02739 + 2455 CB . MET B 6 ? 0.35643 0.37902 0.36881 -0.02805 -0.05784 -0.03173 + 2456 CG . MET B 6 ? 0.43232 0.45814 0.44475 -0.01985 -0.06615 -0.02900 + 2457 SD . MET B 6 ? 0.56450 0.61097 0.59821 -0.02116 -0.08370 -0.03113 + 2458 CE . MET B 6 ? 0.33874 0.37199 0.35456 -0.03408 -0.09002 -0.03462 + 2459 N . ALA B 7 ? 0.28175 0.28806 0.27717 -0.01297 -0.03448 -0.02563 + 2460 CA . ALA B 7 ? 0.27015 0.28155 0.27350 -0.00663 -0.02776 -0.02256 + 2461 C . ALA B 7 ? 0.28299 0.30250 0.29637 -0.00057 -0.03687 -0.02077 + 2462 O . ALA B 7 ? 0.33003 0.34757 0.33941 -0.00057 -0.04911 -0.02055 + 2463 CB . ALA B 7 ? 0.36487 0.36260 0.34973 -0.00506 -0.02027 -0.02106 + 2464 N . PHE B 8 ? 0.33303 0.36046 0.35917 0.00527 -0.03208 -0.02012 + 2465 CA . PHE B 8 ? 0.33618 0.36798 0.37192 0.01360 -0.04115 -0.01992 + 2466 C . PHE B 8 ? 0.30894 0.31853 0.32147 0.01513 -0.04785 -0.01453 + 2467 O . PHE B 8 ? 0.26153 0.25795 0.25435 0.01025 -0.04041 -0.01162 + 2468 CB . PHE B 8 ? 0.28365 0.32708 0.33587 0.01946 -0.03362 -0.02219 + 2469 CG . PHE B 8 ? 0.24958 0.31767 0.32411 0.01681 -0.02770 -0.02723 + 2470 CD1 . PHE B 8 ? 0.31669 0.40686 0.41416 0.02069 -0.03475 -0.03274 + 2471 CD2 . PHE B 8 ? 0.26237 0.33246 0.33500 0.00980 -0.01562 -0.02642 + 2472 CE1 . PHE B 8 ? 0.33972 0.45633 0.45735 0.01554 -0.02763 -0.03750 + 2473 CE2 . PHE B 8 ? 0.26690 0.35821 0.35601 0.00425 -0.01014 -0.02956 + 2474 CZ . PHE B 8 ? 0.25635 0.37238 0.36777 0.00609 -0.01502 -0.03518 + 2475 N . PRO B 9 ? 0.34504 0.35046 0.35937 0.02131 -0.06251 -0.01316 + 2476 CA . PRO B 9 ? 0.28172 0.26300 0.27258 0.02162 -0.06957 -0.00627 + 2477 C . PRO B 9 ? 0.33824 0.31393 0.32734 0.02308 -0.05919 -0.00465 + 2478 O . PRO B 9 ? 0.29224 0.28029 0.30209 0.02999 -0.05501 -0.00920 + 2479 CB . PRO B 9 ? 0.34892 0.32832 0.34967 0.03098 -0.08910 -0.00631 + 2480 CG . PRO B 9 ? 0.35198 0.35548 0.37606 0.03228 -0.09298 -0.01295 + 2481 CD . PRO B 9 ? 0.32954 0.35206 0.36751 0.02777 -0.07465 -0.01781 + 2482 N . SER B 10 ? 0.34164 0.30053 0.30557 0.01547 -0.05456 0.00118 + 2483 CA . SER B 10 ? 0.34898 0.30499 0.31093 0.01408 -0.04343 0.00257 + 2484 C . SER B 10 ? 0.34458 0.28071 0.29579 0.01565 -0.05252 0.00832 + 2485 O . SER B 10 ? 0.31871 0.25051 0.26617 0.01277 -0.04485 0.01011 + 2486 CB . SER B 10 ? 0.31466 0.26981 0.26003 0.00415 -0.03069 0.00375 + 2487 OG . SER B 10 ? 0.33073 0.27067 0.24877 -0.00404 -0.03592 0.00920 + 2488 N . GLY B 11 ? 0.40028 0.32284 0.34676 0.02013 -0.07029 0.01128 + 2489 CA . GLY B 11 ? 0.37355 0.26939 0.30323 0.01953 -0.08183 0.01857 + 2490 C . GLY B 11 ? 0.38437 0.27887 0.32901 0.02758 -0.08009 0.01483 + 2491 O . GLY B 11 ? 0.44371 0.31823 0.37237 0.02201 -0.08142 0.02072 + 2492 N . LYS B 12 ? 0.32051 0.23653 0.29469 0.03940 -0.07697 0.00465 + 2493 CA . LYS B 12 ? 0.33106 0.24690 0.31826 0.04746 -0.07483 -0.00093 + 2494 C . LYS B 12 ? 0.37044 0.29024 0.35202 0.03853 -0.05795 0.00033 + 2495 O . LYS B 12 ? 0.44342 0.35086 0.42185 0.03945 -0.05859 0.00024 + 2496 CB . LYS B 12 ? 0.34790 0.29018 0.36704 0.06076 -0.07369 -0.01329 + 2497 CG . LYS B 12 ? 0.34805 0.28676 0.37951 0.07417 -0.09309 -0.01742 + 2498 CD . LYS B 12 ? 0.52163 0.48477 0.58495 0.08872 -0.09057 -0.03204 + 2499 CE . LYS B 12 ? 0.51375 0.50905 0.60293 0.09360 -0.09164 -0.03951 + 2500 NZ . LYS B 12 ? 0.50883 0.49996 0.61216 0.10897 -0.11340 -0.04441 + 2501 N . VAL B 13 ? 0.37574 0.31146 0.35634 0.03036 -0.04435 0.00098 + 2502 CA . VAL B 13 ? 0.35185 0.29297 0.32972 0.02326 -0.03015 0.00170 + 2503 C . VAL B 13 ? 0.32914 0.25334 0.28307 0.01116 -0.02968 0.01037 + 2504 O . VAL B 13 ? 0.38522 0.30763 0.33644 0.00614 -0.02342 0.01168 + 2505 CB . VAL B 13 ? 0.35667 0.31970 0.34436 0.02087 -0.01764 -0.00186 + 2506 CG1 . VAL B 13 ? 0.33100 0.29980 0.31872 0.01586 -0.00552 -0.00171 + 2507 CG2 . VAL B 13 ? 0.37169 0.35246 0.38091 0.02909 -0.01790 -0.00922 + 2508 N . GLU B 14 ? 0.32796 0.24131 0.26365 0.00487 -0.03595 0.01623 + 2509 CA . GLU B 14 ? 0.40356 0.30424 0.31441 -0.00947 -0.03371 0.02439 + 2510 C . GLU B 14 ? 0.41410 0.29304 0.31550 -0.01290 -0.04121 0.02978 + 2511 O . GLU B 14 ? 0.48028 0.35699 0.37008 -0.02535 -0.03428 0.03431 + 2512 CB . GLU B 14 ? 0.33972 0.22929 0.22855 -0.01603 -0.04159 0.03001 + 2513 CG . GLU B 14 ? 0.40016 0.30790 0.29348 -0.01521 -0.03456 0.02455 + 2514 CD . GLU B 14 ? 0.38204 0.27696 0.25274 -0.02059 -0.04531 0.02933 + 2515 OE1 . GLU B 14 ? 0.48341 0.35922 0.32657 -0.03188 -0.05075 0.03823 + 2516 OE2 . GLU B 14 ? 0.41945 0.32269 0.29831 -0.01494 -0.04905 0.02468 + 2517 N . GLY B 15 ? 0.36057 0.22384 0.26780 -0.00200 -0.05582 0.02846 + 2518 CA . GLY B 15 ? 0.49170 0.32949 0.38942 -0.00398 -0.06533 0.03247 + 2519 C . GLY B 15 ? 0.53157 0.37849 0.44329 -0.00200 -0.05607 0.02656 + 2520 O . GLY B 15 ? 0.52678 0.35157 0.43113 -0.00354 -0.06427 0.02854 + 2521 N . CYS B 16 ? 0.39861 0.27484 0.32839 0.00081 -0.04076 0.01966 + 2522 CA . CYS B 16 ? 0.41607 0.30228 0.35806 0.00250 -0.03256 0.01414 + 2523 C . CYS B 16 ? 0.43322 0.33512 0.37338 -0.00957 -0.01868 0.01677 + 2524 O . CYS B 16 ? 0.37317 0.28368 0.32230 -0.00955 -0.01278 0.01317 + 2525 CB . CYS B 16 ? 0.38053 0.28727 0.34555 0.01625 -0.02799 0.00359 + 2526 SG . CYS B 16 ? 0.46657 0.36552 0.44263 0.03309 -0.04233 -0.00371 + 2527 N . MET B 17 ? 0.33461 0.24171 0.26395 -0.01928 -0.01371 0.02184 + 2528 CA . MET B 17 ? 0.29981 0.22656 0.23175 -0.02831 -0.00022 0.02173 + 2529 C . MET B 17 ? 0.34655 0.26381 0.26448 -0.04359 -0.00058 0.02845 + 2530 O . MET B 17 ? 0.35394 0.25083 0.25076 -0.05309 -0.00831 0.03629 + 2531 CB . MET B 17 ? 0.30145 0.24133 0.22971 -0.03069 0.00668 0.02109 + 2532 CG . MET B 17 ? 0.33842 0.28713 0.27995 -0.01818 0.00649 0.01499 + 2533 SD . MET B 17 ? 0.39958 0.36396 0.36517 -0.00818 0.01206 0.00777 + 2534 CE . MET B 17 ? 0.30175 0.28400 0.27198 -0.01507 0.02418 0.00657 + 2535 N . VAL B 18 ? 0.33388 0.26538 0.26285 -0.04709 0.00670 0.02595 + 2536 CA . VAL B 18 ? 0.37851 0.30725 0.29847 -0.06332 0.00780 0.03139 + 2537 C . VAL B 18 ? 0.35024 0.31149 0.28440 -0.06818 0.02178 0.02739 + 2538 O . VAL B 18 ? 0.35656 0.33684 0.30701 -0.05733 0.02830 0.02052 + 2539 CB . VAL B 18 ? 0.36323 0.27402 0.28373 -0.06294 -0.00120 0.03153 + 2540 CG1 . VAL B 18 ? 0.37162 0.24921 0.27942 -0.05640 -0.01646 0.03381 + 2541 CG2 . VAL B 18 ? 0.32479 0.25237 0.26663 -0.05108 0.00320 0.02288 + 2542 N . GLN B 19 ? 0.34272 0.30990 0.27111 -0.08500 0.02534 0.03160 + 2543 CA . GLN B 19 ? 0.35573 0.35677 0.30048 -0.09029 0.03769 0.02687 + 2544 C . GLN B 19 ? 0.35473 0.36001 0.31218 -0.09294 0.03478 0.02594 + 2545 O . GLN B 19 ? 0.37286 0.35830 0.31787 -0.10432 0.02702 0.03208 + 2546 CB . GLN B 19 ? 0.46835 0.48060 0.39937 -0.10941 0.04572 0.03098 + 2547 CG . GLN B 19 ? 0.45940 0.51208 0.41062 -0.11421 0.05939 0.02382 + 2548 CD . GLN B 19 ? 0.48349 0.54930 0.42050 -0.13740 0.06793 0.02806 + 2549 OE1 . GLN B 19 ? 0.58657 0.67490 0.52281 -0.13981 0.07977 0.02269 + 2550 NE2 . GLN B 19 ? 0.59321 0.64480 0.51754 -0.15574 0.06211 0.03728 + 2551 N . VAL B 20 ? 0.29199 0.32015 0.27246 -0.08279 0.03924 0.01852 + 2552 CA . VAL B 20 ? 0.29454 0.32850 0.28745 -0.08441 0.03549 0.01703 + 2553 C . VAL B 20 ? 0.34427 0.41502 0.35709 -0.09045 0.04440 0.01277 + 2554 O . VAL B 20 ? 0.30124 0.39355 0.32941 -0.07989 0.05104 0.00608 + 2555 CB . VAL B 20 ? 0.37886 0.40613 0.38037 -0.06747 0.03021 0.01244 + 2556 CG1 . VAL B 20 ? 0.34075 0.37293 0.35155 -0.07058 0.02536 0.01105 + 2557 CG2 . VAL B 20 ? 0.39822 0.39517 0.38411 -0.06046 0.02266 0.01423 + 2558 N . THR B 21 ? 0.38627 0.46432 0.39988 -0.10730 0.04377 0.01594 + 2559 CA . THR B 21 ? 0.35672 0.47415 0.39285 -0.11437 0.05161 0.01108 + 2560 C . THR B 21 ? 0.39556 0.51713 0.44489 -0.11653 0.04337 0.01039 + 2561 O . THR B 21 ? 0.38906 0.48628 0.42371 -0.12699 0.03466 0.01626 + 2562 CB . THR B 21 ? 0.40178 0.53238 0.42851 -0.13692 0.06004 0.01515 + 2563 OG1 . THR B 21 ? 0.37552 0.49711 0.38396 -0.13624 0.06596 0.01673 + 2564 CG2 . THR B 21 ? 0.41181 0.59141 0.46702 -0.14194 0.07045 0.00707 + 2565 N . CYS B 22 ? 0.37233 0.52252 0.44836 -0.10621 0.04455 0.00291 + 2566 CA . CYS B 22 ? 0.32094 0.48115 0.41208 -0.10875 0.03630 0.00159 + 2567 C . CYS B 22 ? 0.35095 0.55847 0.47310 -0.11140 0.04301 -0.00550 + 2568 O . CYS B 22 ? 0.34759 0.57453 0.48881 -0.09495 0.04594 -0.01311 + 2569 CB . CYS B 22 ? 0.37497 0.51911 0.46710 -0.09078 0.02686 -0.00039 + 2570 SG . CYS B 22 ? 0.45174 0.60331 0.55649 -0.09449 0.01441 -0.00140 + 2571 N . GLY B 23 ? 0.36078 0.58699 0.48883 -0.13209 0.04483 -0.00363 + 2572 CA . GLY B 23 ? 0.38417 0.66139 0.54428 -0.13642 0.05284 -0.01168 + 2573 C . GLY B 23 ? 0.40369 0.70280 0.56723 -0.13359 0.06863 -0.01765 + 2574 O . GLY B 23 ? 0.40189 0.69448 0.54411 -0.15004 0.07727 -0.01246 + 2575 N . THR B 24 ? 0.45234 0.77457 0.64020 -0.11279 0.07136 -0.02864 + 2576 CA . THR B 24 ? 0.47201 0.81296 0.66333 -0.10625 0.08513 -0.03698 + 2577 C . THR B 24 ? 0.43297 0.74617 0.60816 -0.08931 0.08527 -0.03756 + 2578 O . THR B 24 ? 0.49189 0.81478 0.66346 -0.08595 0.09651 -0.04387 + 2579 CB . THR B 24 ? 0.48674 0.86492 0.71318 -0.09191 0.08613 -0.04977 + 2580 OG1 . THR B 24 ? 0.45806 0.84561 0.68292 -0.08277 0.09746 -0.05855 + 2581 CG2 . THR B 24 ? 0.51691 0.89730 0.76704 -0.07142 0.07312 -0.05460 + 2582 N . THR B 25 ? 0.45089 0.72684 0.61337 -0.07855 0.07244 -0.03107 + 2583 CA . THR B 25 ? 0.32704 0.57485 0.47471 -0.06242 0.07066 -0.03089 + 2584 C . THR B 25 ? 0.35744 0.57020 0.47051 -0.07243 0.07118 -0.02079 + 2585 O . THR B 25 ? 0.30726 0.50025 0.40598 -0.08409 0.06473 -0.01208 + 2586 CB . THR B 25 ? 0.36636 0.59668 0.52003 -0.04612 0.05705 -0.02996 + 2587 OG1 . THR B 25 ? 0.32717 0.58776 0.51270 -0.03710 0.05322 -0.03826 + 2588 CG2 . THR B 25 ? 0.27419 0.48030 0.41563 -0.03100 0.05596 -0.03051 + 2589 N . THR B 26 ? 0.32952 0.53347 0.42949 -0.06714 0.07735 -0.02263 + 2590 CA . THR B 26 ? 0.32095 0.49243 0.38976 -0.07410 0.07615 -0.01384 + 2591 C . THR B 26 ? 0.32230 0.47389 0.38453 -0.05712 0.07309 -0.01570 + 2592 O . THR B 26 ? 0.30535 0.47056 0.37614 -0.04750 0.07899 -0.02421 + 2593 CB . THR B 26 ? 0.30435 0.48663 0.35856 -0.09117 0.08714 -0.01269 + 2594 OG1 . THR B 26 ? 0.53503 0.73076 0.59092 -0.11114 0.08874 -0.00830 + 2595 CG2 . THR B 26 ? 0.32018 0.46709 0.34221 -0.09512 0.08344 -0.00405 + 2596 N . LEU B 27 ? 0.27900 0.39945 0.32683 -0.05369 0.06386 -0.00881 + 2597 CA . LEU B 27 ? 0.27352 0.37579 0.31424 -0.04075 0.06086 -0.00956 + 2598 C . LEU B 27 ? 0.33723 0.41007 0.35534 -0.04526 0.05487 -0.00160 + 2599 O . LEU B 27 ? 0.29287 0.35673 0.29876 -0.05808 0.05283 0.00444 + 2600 CB . LEU B 27 ? 0.32188 0.42330 0.37728 -0.02679 0.05476 -0.01251 + 2601 CG . LEU B 27 ? 0.32855 0.42662 0.38969 -0.02772 0.04707 -0.00949 + 2602 CD1 . LEU B 27 ? 0.26428 0.33593 0.30769 -0.03073 0.04098 -0.00341 + 2603 CD2 . LEU B 27 ? 0.21715 0.31923 0.29223 -0.01513 0.04209 -0.01295 + 2604 N . ASN B 28 ? 0.27025 0.32779 0.28356 -0.03477 0.05099 -0.00186 + 2605 CA . ASN B 28 ? 0.36688 0.39973 0.36296 -0.03554 0.04454 0.00346 + 2606 C . ASN B 28 ? 0.31707 0.33630 0.31506 -0.03045 0.03673 0.00475 + 2607 O . ASN B 28 ? 0.29987 0.32681 0.31010 -0.02459 0.03636 0.00177 + 2608 CB . ASN B 28 ? 0.28260 0.31051 0.27412 -0.02787 0.04488 0.00125 + 2609 CG . ASN B 28 ? 0.29668 0.33834 0.28542 -0.03137 0.05310 -0.00256 + 2610 OD1 . ASN B 28 ? 0.27870 0.31792 0.25179 -0.04227 0.05529 0.00082 + 2611 ND2 . ASN B 28 ? 0.28324 0.33802 0.28537 -0.02251 0.05721 -0.00995 + 2612 N . GLY B 29 ? 0.28134 0.27919 0.26584 -0.03246 0.02970 0.00871 + 2613 CA . GLY B 29 ? 0.28502 0.26984 0.27023 -0.02653 0.02277 0.00752 + 2614 C . GLY B 29 ? 0.28663 0.25408 0.26402 -0.01985 0.01615 0.00761 + 2615 O . GLY B 29 ? 0.34537 0.30372 0.31175 -0.02320 0.01356 0.01139 + 2616 N . LEU B 30 ? 0.30851 0.27293 0.29179 -0.01048 0.01311 0.00287 + 2617 CA . LEU B 30 ? 0.35575 0.30953 0.33782 -0.00163 0.00686 0.00022 + 2618 C . LEU B 30 ? 0.33488 0.26882 0.31088 0.00014 -0.00212 -0.00159 + 2619 O . LEU B 30 ? 0.35267 0.28837 0.33262 0.00263 -0.00141 -0.00662 + 2620 CB . LEU B 30 ? 0.31438 0.28315 0.30886 0.00724 0.01126 -0.00563 + 2621 CG . LEU B 30 ? 0.34140 0.30825 0.34048 0.01662 0.00648 -0.01014 + 2622 CD1 . LEU B 30 ? 0.31648 0.28006 0.31143 0.01585 0.00316 -0.00625 + 2623 CD2 . LEU B 30 ? 0.26878 0.25334 0.27964 0.02166 0.01244 -0.01606 + 2624 N . TRP B 31 ? 0.38617 0.29902 0.35083 -0.00104 -0.01175 0.00224 + 2625 CA . TRP B 31 ? 0.37426 0.26121 0.33015 -0.00010 -0.02316 0.00133 + 2626 C . TRP B 31 ? 0.43255 0.31243 0.39547 0.01584 -0.03132 -0.00662 + 2627 O . TRP B 31 ? 0.40843 0.27940 0.36839 0.01979 -0.03912 -0.00401 + 2628 CB . TRP B 31 ? 0.36465 0.22920 0.30114 -0.01333 -0.03063 0.01185 + 2629 CG . TRP B 31 ? 0.43626 0.26889 0.36043 -0.01556 -0.04392 0.01272 + 2630 CD1 . TRP B 31 ? 0.42833 0.25360 0.35674 -0.00982 -0.04712 0.00461 + 2631 CD2 . TRP B 31 ? 0.44460 0.24493 0.34735 -0.02502 -0.05709 0.02230 + 2632 NE1 . TRP B 31 ? 0.39690 0.18607 0.30919 -0.01413 -0.06196 0.00768 + 2633 CE2 . TRP B 31 ? 0.41271 0.18496 0.30870 -0.02393 -0.06885 0.01941 + 2634 CE3 . TRP B 31 ? 0.47185 0.26235 0.35781 -0.03527 -0.06078 0.03324 + 2635 CZ2 . TRP B 31 ? 0.50571 0.23807 0.37923 -0.03282 -0.08529 0.02798 + 2636 CZ3 . TRP B 31 ? 0.48157 0.23397 0.34366 -0.04523 -0.07645 0.04261 + 2637 CH2 . TRP B 31 ? 0.50129 0.22388 0.35759 -0.04398 -0.08909 0.04038 + 2638 N . LEU B 32 ? 0.38194 0.26741 0.35440 0.02494 -0.02976 -0.01711 + 2639 CA . LEU B 32 ? 0.38559 0.26999 0.36852 0.04111 -0.03583 -0.02811 + 2640 C . LEU B 32 ? 0.43164 0.29602 0.40980 0.04594 -0.04330 -0.03616 + 2641 O . LEU B 32 ? 0.40340 0.27294 0.37920 0.04080 -0.03684 -0.03899 + 2642 CB . LEU B 32 ? 0.39010 0.30729 0.39037 0.04759 -0.02383 -0.03604 + 2643 CG . LEU B 32 ? 0.36559 0.30175 0.37085 0.04288 -0.01661 -0.02956 + 2644 CD1 . LEU B 32 ? 0.26899 0.23337 0.28640 0.04395 -0.00431 -0.03514 + 2645 CD2 . LEU B 32 ? 0.30677 0.23809 0.31569 0.04963 -0.02601 -0.02877 + 2646 N . ASP B 33 ? 0.44558 0.28573 0.42190 0.05636 -0.05829 -0.04039 + 2647 CA . ASP B 33 ? 0.52864 0.34126 0.49756 0.06154 -0.06901 -0.04826 + 2648 C . ASP B 33 ? 0.50384 0.29773 0.45340 0.04250 -0.07000 -0.03708 + 2649 O . ASP B 33 ? 0.43099 0.21545 0.36882 0.02923 -0.07254 -0.02274 + 2650 CB . ASP B 33 ? 0.58835 0.42107 0.57122 0.07413 -0.06111 -0.06621 + 2651 CG . ASP B 33 ? 0.68776 0.54221 0.69207 0.09166 -0.06030 -0.07781 + 2652 OD1 . ASP B 33 ? 0.67665 0.51578 0.68428 0.10066 -0.07426 -0.07678 + 2653 OD2 . ASP B 33 ? 0.63620 0.52360 0.65375 0.09546 -0.04634 -0.08767 + 2654 N . ASP B 34 ? 0.39334 0.18413 0.33900 0.03932 -0.06751 -0.04335 + 2655 CA . ASP B 34 ? 0.53165 0.30800 0.46179 0.02038 -0.06905 -0.03353 + 2656 C . ASP B 34 ? 0.43763 0.24602 0.37386 0.01046 -0.05332 -0.03128 + 2657 O . ASP B 34 ? 0.45545 0.25888 0.38457 -0.00054 -0.05372 -0.03007 + 2658 CB . ASP B 34 ? 0.46214 0.20415 0.38031 0.02178 -0.08232 -0.04092 + 2659 CG . ASP B 34 ? 0.54435 0.29870 0.47069 0.03446 -0.07696 -0.05895 + 2660 OD1 . ASP B 34 ? 0.51246 0.30177 0.45336 0.04170 -0.06321 -0.06492 + 2661 OD2 . ASP B 34 ? 0.57897 0.30672 0.49509 0.03599 -0.08678 -0.06726 + 2662 N . VAL B 35 ? 0.47790 0.31769 0.42717 0.01401 -0.04113 -0.03052 + 2663 CA . VAL B 35 ? 0.41445 0.28244 0.37010 0.00690 -0.02841 -0.02841 + 2664 C . VAL B 35 ? 0.41408 0.29930 0.37470 0.00090 -0.02131 -0.01830 + 2665 O . VAL B 35 ? 0.36476 0.25335 0.32980 0.00786 -0.02118 -0.01775 + 2666 CB . VAL B 35 ? 0.37541 0.26402 0.34042 0.01754 -0.02038 -0.03981 + 2667 CG1 . VAL B 35 ? 0.34460 0.25738 0.31357 0.00979 -0.01026 -0.03564 + 2668 CG2 . VAL B 35 ? 0.38587 0.25902 0.34461 0.02387 -0.02622 -0.05228 + 2669 N . VAL B 36 ? 0.32244 0.21956 0.28324 -0.01150 -0.01594 -0.01152 + 2670 CA . VAL B 36 ? 0.34722 0.26394 0.31410 -0.01626 -0.00778 -0.00474 + 2671 C . VAL B 36 ? 0.34250 0.28414 0.32100 -0.01354 0.00094 -0.00765 + 2672 O . VAL B 36 ? 0.31628 0.26180 0.29545 -0.01727 0.00067 -0.00943 + 2673 CB . VAL B 36 ? 0.41359 0.32762 0.37364 -0.03218 -0.00824 0.00411 + 2674 CG1 . VAL B 36 ? 0.34711 0.28567 0.31538 -0.03545 0.00181 0.00771 + 2675 CG2 . VAL B 36 ? 0.31534 0.20062 0.25930 -0.03700 -0.01827 0.00937 + 2676 N . TYR B 37 ? 0.32132 0.27734 0.30743 -0.00763 0.00697 -0.00777 + 2677 CA . TYR B 37 ? 0.28197 0.25718 0.27691 -0.00536 0.01343 -0.00906 + 2678 C . TYR B 37 ? 0.30592 0.29443 0.30697 -0.00990 0.01818 -0.00419 + 2679 O . TYR B 37 ? 0.28884 0.27599 0.28797 -0.01094 0.01948 -0.00161 + 2680 CB . TYR B 37 ? 0.26783 0.24881 0.26670 0.00367 0.01629 -0.01352 + 2681 CG . TYR B 37 ? 0.34295 0.31576 0.33889 0.01028 0.01311 -0.02123 + 2682 CD1 . TYR B 37 ? 0.33585 0.29481 0.32983 0.01540 0.00703 -0.02346 + 2683 CD2 . TYR B 37 ? 0.36522 0.34418 0.35983 0.01188 0.01560 -0.02708 + 2684 CE1 . TYR B 37 ? 0.29332 0.24605 0.28761 0.02406 0.00350 -0.03300 + 2685 CE2 . TYR B 37 ? 0.39936 0.37398 0.39214 0.01884 0.01413 -0.03686 + 2686 CZ . TYR B 37 ? 0.37867 0.34085 0.37309 0.02599 0.00809 -0.04064 + 2687 OH . TYR B 37 ? 0.41466 0.37365 0.41017 0.03544 0.00598 -0.05273 + 2688 N . CYS B 38 ? 0.28650 0.28791 0.29469 -0.01193 0.02006 -0.00383 + 2689 CA . CYS B 38 ? 0.24789 0.26423 0.26514 -0.01389 0.02428 -0.00194 + 2690 C . CYS B 38 ? 0.26827 0.29577 0.29448 -0.01075 0.02353 -0.00293 + 2691 O . CYS B 38 ? 0.24581 0.26967 0.26871 -0.01096 0.01949 -0.00361 + 2692 CB . CYS B 38 ? 0.22046 0.24066 0.23778 -0.02413 0.02483 0.00058 + 2693 SG . CYS B 38 ? 0.36840 0.39493 0.39107 -0.03164 0.02031 0.00060 + 2694 N . PRO B 39 ? 0.23747 0.27678 0.27363 -0.00751 0.02620 -0.00343 + 2695 CA . PRO B 39 ? 0.26057 0.30726 0.30528 -0.00369 0.02243 -0.00375 + 2696 C . PRO B 39 ? 0.29659 0.35183 0.34776 -0.00872 0.01801 -0.00359 + 2697 O . PRO B 39 ? 0.24772 0.31198 0.30412 -0.01518 0.02026 -0.00405 + 2698 CB . PRO B 39 ? 0.18176 0.23808 0.23710 0.00162 0.02552 -0.00616 + 2699 CG . PRO B 39 ? 0.19046 0.24085 0.23802 0.00108 0.03112 -0.00658 + 2700 CD . PRO B 39 ? 0.24542 0.28948 0.28383 -0.00628 0.03154 -0.00444 + 2701 N . ARG B 40 ? 0.24959 0.30219 0.29913 -0.00732 0.01121 -0.00252 + 2702 CA . ARG B 40 ? 0.25216 0.31138 0.30619 -0.01264 0.00496 -0.00237 + 2703 C . ARG B 40 ? 0.32421 0.40530 0.39991 -0.01141 0.00340 -0.00427 + 2704 O . ARG B 40 ? 0.19486 0.28707 0.27854 -0.01798 -0.00028 -0.00479 + 2705 CB . ARG B 40 ? 0.26609 0.31595 0.30951 -0.01197 -0.00282 -0.00065 + 2706 CG . ARG B 40 ? 0.24297 0.29423 0.29111 -0.00524 -0.00870 0.00158 + 2707 CD . ARG B 40 ? 0.24860 0.29004 0.28205 -0.00800 -0.01748 0.00458 + 2708 NE . ARG B 40 ? 0.20982 0.24650 0.24277 -0.00302 -0.02529 0.00869 + 2709 CZ . ARG B 40 ? 0.36570 0.39190 0.38283 -0.00613 -0.03423 0.01313 + 2710 NH1 . ARG B 40 ? 0.31319 0.33481 0.31411 -0.01353 -0.03534 0.01251 + 2711 NH2 . ARG B 40 ? 0.23764 0.25571 0.25307 -0.00216 -0.04310 0.01820 + 2712 N . HIS B 41 ? 0.22858 0.31727 0.31521 -0.00310 0.00585 -0.00650 + 2713 CA . HIS B 41 ? 0.23065 0.34342 0.34113 0.00052 0.00485 -0.01115 + 2714 C . HIS B 41 ? 0.28554 0.41688 0.40434 -0.00748 0.01465 -0.01445 + 2715 O . HIS B 41 ? 0.20778 0.36494 0.34836 -0.00521 0.01674 -0.02033 + 2716 CB . HIS B 41 ? 0.28501 0.39761 0.40411 0.01339 0.00319 -0.01435 + 2717 CG . HIS B 41 ? 0.28103 0.38749 0.39313 0.01557 0.01289 -0.01649 + 2718 ND1 . HIS B 41 ? 0.31921 0.44352 0.44165 0.01534 0.02230 -0.02288 + 2719 CD2 . HIS B 41 ? 0.29827 0.38422 0.39399 0.01735 0.01424 -0.01353 + 2720 CE1 . HIS B 41 ? 0.28185 0.39431 0.39267 0.01719 0.02805 -0.02344 + 2721 NE2 . HIS B 41 ? 0.29975 0.38955 0.39589 0.01860 0.02294 -0.01781 + 2722 N . VAL B 42 ? 0.20930 0.32846 0.31112 -0.01710 0.02012 -0.01108 + 2723 CA . VAL B 42 ? 0.25434 0.38735 0.35889 -0.02916 0.02730 -0.01165 + 2724 C . VAL B 42 ? 0.28748 0.43931 0.40632 -0.03797 0.02267 -0.01219 + 2725 O . VAL B 42 ? 0.30144 0.47614 0.43125 -0.04783 0.02898 -0.01437 + 2726 CB . VAL B 42 ? 0.21049 0.31939 0.29096 -0.03745 0.02970 -0.00641 + 2727 CG1 . VAL B 42 ? 0.27892 0.36800 0.34709 -0.04114 0.02115 -0.00295 + 2728 CG2 . VAL B 42 ? 0.31180 0.43064 0.38978 -0.05145 0.03702 -0.00524 + 2729 N . ILE B 43 ? 0.23749 0.38183 0.35605 -0.03590 0.01173 -0.01044 + 2730 CA . ILE B 43 ? 0.32555 0.48702 0.45756 -0.04457 0.00512 -0.01097 + 2731 C . ILE B 43 ? 0.27407 0.46585 0.43602 -0.03571 0.00091 -0.01677 + 2732 O . ILE B 43 ? 0.29448 0.50523 0.47230 -0.04169 -0.00600 -0.01803 + 2733 CB . ILE B 43 ? 0.31451 0.45341 0.43015 -0.04752 -0.00602 -0.00720 + 2734 CG1 . ILE B 43 ? 0.29431 0.42455 0.40827 -0.03404 -0.01433 -0.00694 + 2735 CG2 . ILE B 43 ? 0.19784 0.30689 0.28652 -0.05350 -0.00314 -0.00384 + 2736 CD1 . ILE B 43 ? 0.27344 0.38249 0.36773 -0.03721 -0.02391 -0.00418 + 2737 N . CYS B 44 ? 0.25688 0.45328 0.42794 -0.02120 0.00347 -0.02098 + 2738 CA . CYS B 44 ? 0.24648 0.46791 0.44671 -0.00917 -0.00287 -0.02778 + 2739 C . CYS B 44 ? 0.22680 0.48643 0.45255 -0.01087 0.00847 -0.03707 + 2740 O . CYS B 44 ? 0.37084 0.63129 0.58762 -0.01567 0.02216 -0.03855 + 2741 CB . CYS B 44 ? 0.35525 0.55836 0.55144 0.00800 -0.00806 -0.02832 + 2742 SG . CYS B 44 ? 0.38198 0.54932 0.55387 0.01062 -0.02302 -0.01882 + 2743 N . THR B 45 ? 0.36155 0.65444 0.61925 -0.00700 0.00244 -0.04390 + 2744 CA . THR B 45 ? 0.34142 0.67634 0.62964 -0.00336 0.01254 -0.05631 + 2745 C . THR B 45 ? 0.36468 0.69810 0.66625 0.02029 0.00828 -0.06480 + 2746 O . THR B 45 ? 0.41852 0.71674 0.70299 0.03069 -0.00196 -0.05907 + 2747 CB . THR B 45 ? 0.30078 0.67690 0.62129 -0.01030 0.00796 -0.06129 + 2748 OG1 . THR B 45 ? 0.41432 0.79407 0.75582 0.00671 -0.01051 -0.06427 + 2749 CG2 . THR B 45 ? 0.37793 0.74362 0.68091 -0.03270 0.00553 -0.05091 + 2750 N . SER B 46 ? 0.44859 0.82058 0.78073 0.02840 0.01609 -0.07929 + 2751 CA . SER B 46 ? 0.50408 0.86956 0.84695 0.05178 0.01063 -0.08818 + 2752 C . SER B 46 ? 0.50301 0.86114 0.86188 0.06693 -0.01249 -0.08702 + 2753 O . SER B 46 ? 0.35816 0.68815 0.71101 0.08297 -0.02421 -0.08646 + 2754 CB . SER B 46 ? 0.55892 0.94928 0.91382 0.05495 0.02379 -0.09967 + 2755 OG . SER B 46 ? 0.62115 1.01072 0.95511 0.04233 0.04281 -0.09983 + 2756 N . GLU B 47 ? 0.44853 0.82868 0.82511 0.06074 -0.02059 -0.08547 + 2757 CA . GLU B 47 ? 0.46141 0.83317 0.84993 0.07328 -0.04439 -0.08281 + 2758 C . GLU B 47 ? 0.49364 0.82338 0.85210 0.06962 -0.05818 -0.06860 + 2759 O . GLU B 47 ? 0.53485 0.84202 0.89107 0.08242 -0.07815 -0.06461 + 2760 CB . GLU B 47 ? 0.34958 0.75492 0.76149 0.06511 -0.04886 -0.08386 + 2761 CG . GLU B 47 ? 0.60626 1.01061 1.03597 0.08113 -0.07148 -0.08450 + 2762 CD . GLU B 47 ? 0.72745 1.15027 1.18073 0.09796 -0.06828 -0.09735 + 2763 OE1 . GLU B 47 ? 0.60782 1.01212 1.05314 0.11120 -0.06409 -0.10287 + 2764 OE2 . GLU B 47 ? 0.53819 0.99448 1.01843 0.09760 -0.07035 -0.10266 + 2765 N . ASP B 48 ? 0.39925 0.71018 0.72566 0.05057 -0.04725 -0.05858 + 2766 CA . ASP B 48 ? 0.43209 0.70059 0.72263 0.04434 -0.05716 -0.04439 + 2767 C . ASP B 48 ? 0.40287 0.63330 0.67024 0.05504 -0.05983 -0.04010 + 2768 O . ASP B 48 ? 0.31426 0.51431 0.56099 0.05633 -0.07391 -0.03072 + 2769 CB . ASP B 48 ? 0.29290 0.55266 0.55838 0.02326 -0.04498 -0.03740 + 2770 CG . ASP B 48 ? 0.43532 0.72551 0.71819 0.00916 -0.04546 -0.03912 + 2771 OD1 . ASP B 48 ? 0.43040 0.74222 0.73925 0.01480 -0.05955 -0.04270 + 2772 OD2 . ASP B 48 ? 0.37142 0.66285 0.64197 -0.00793 -0.03324 -0.03662 + 2773 N . MET B 49 ? 0.44261 0.67449 0.71180 0.06130 -0.04676 -0.04683 + 2774 CA . MET B 49 ? 0.46770 0.66302 0.71217 0.06732 -0.04712 -0.04224 + 2775 C . MET B 49 ? 0.37574 0.55135 0.62403 0.08329 -0.06734 -0.04105 + 2776 O . MET B 49 ? 0.28754 0.42743 0.51001 0.08411 -0.07174 -0.03332 + 2777 CB . MET B 49 ? 0.46996 0.67356 0.71716 0.07024 -0.02987 -0.05113 + 2778 CG . MET B 49 ? 0.45676 0.67829 0.69865 0.05377 -0.01149 -0.05152 + 2779 SD . MET B 49 ? 0.73511 0.93351 0.94781 0.04843 0.00383 -0.04912 + 2780 CE . MET B 49 ? 0.47861 0.69605 0.68528 0.02788 0.01933 -0.04723 + 2781 N . LEU B 50 ? 0.33371 0.53134 0.61346 0.09526 -0.08081 -0.04817 + 2782 CA . LEU B 50 ? 0.34805 0.52353 0.63152 0.11174 -0.10320 -0.04686 + 2783 C . LEU B 50 ? 0.44863 0.59027 0.70159 0.10315 -0.11952 -0.03033 + 2784 O . LEU B 50 ? 0.40018 0.50391 0.62995 0.10644 -0.13026 -0.02219 + 2785 CB . LEU B 50 ? 0.38417 0.59488 0.71260 0.12827 -0.11466 -0.06010 + 2786 CG . LEU B 50 ? 0.55742 0.74374 0.88721 0.14624 -0.13081 -0.06249 + 2787 CD1 . LEU B 50 ? 0.56861 0.72588 0.88413 0.14715 -0.15748 -0.04927 + 2788 CD2 . LEU B 50 ? 0.41132 0.56673 0.72282 0.15213 -0.12535 -0.06383 + 2789 N . ASN B 51 ? 0.40555 0.55986 0.65621 0.09065 -0.12158 -0.02534 + 2790 CA . ASN B 51 ? 0.34347 0.46864 0.56262 0.08066 -0.13538 -0.01102 + 2791 C . ASN B 51 ? 0.37985 0.51581 0.58633 0.06181 -0.12403 -0.00785 + 2792 O . ASN B 51 ? 0.34519 0.49764 0.56198 0.05694 -0.13346 -0.00767 + 2793 CB . ASN B 51 ? 0.45118 0.57493 0.68420 0.09112 -0.16303 -0.00897 + 2794 CG . ASN B 51 ? 0.53038 0.62262 0.72635 0.07950 -0.17797 0.00615 + 2795 OD1 . ASN B 51 ? 0.55658 0.62218 0.71526 0.06709 -0.16899 0.01489 + 2796 ND2 . ASN B 51 ? 0.50901 0.60616 0.71529 0.08321 -0.20093 0.00857 + 2797 N . PRO B 52 ? 0.42217 0.54761 0.60611 0.05110 -0.10516 -0.00565 + 2798 CA . PRO B 52 ? 0.37253 0.50686 0.54656 0.03488 -0.09431 -0.00461 + 2799 C . PRO B 52 ? 0.31350 0.42303 0.45458 0.02408 -0.10279 0.00499 + 2800 O . PRO B 52 ? 0.34292 0.42373 0.45680 0.02367 -0.10594 0.01215 + 2801 CB . PRO B 52 ? 0.33072 0.46113 0.49477 0.03091 -0.07308 -0.00683 + 2802 CG . PRO B 52 ? 0.32961 0.43471 0.48030 0.03968 -0.07520 -0.00369 + 2803 CD . PRO B 52 ? 0.35974 0.46564 0.52886 0.05407 -0.09387 -0.00514 + 2804 N . ASN B 53 ? 0.24971 0.37150 0.39267 0.01402 -0.10620 0.00450 + 2805 CA . ASN B 53 ? 0.27483 0.37607 0.38508 0.00169 -0.11023 0.01057 + 2806 C . ASN B 53 ? 0.26434 0.36577 0.36434 -0.00909 -0.09209 0.00745 + 2807 O . ASN B 53 ? 0.24484 0.36204 0.35534 -0.01749 -0.09041 0.00384 + 2808 CB . ASN B 53 ? 0.27775 0.38871 0.39494 -0.00214 -0.12877 0.01154 + 2809 CG . ASN B 53 ? 0.29868 0.38544 0.37802 -0.01383 -0.13521 0.01724 + 2810 OD1 . ASN B 53 ? 0.36515 0.43928 0.42130 -0.02262 -0.12203 0.01637 + 2811 ND2 . ASN B 53 ? 0.34680 0.42706 0.41941 -0.01340 -0.15632 0.02229 + 2812 N . TYR B 54 ? 0.25243 0.33537 0.33205 -0.00914 -0.07973 0.00899 + 2813 CA . TYR B 54 ? 0.25139 0.33318 0.32416 -0.01614 -0.06380 0.00567 + 2814 C . TYR B 54 ? 0.27092 0.34430 0.32572 -0.02785 -0.06594 0.00496 + 2815 O . TYR B 54 ? 0.28798 0.36489 0.34507 -0.03480 -0.05830 0.00161 + 2816 CB . TYR B 54 ? 0.22824 0.29296 0.28424 -0.01281 -0.05270 0.00708 + 2817 CG . TYR B 54 ? 0.26440 0.33751 0.33826 -0.00339 -0.04644 0.00534 + 2818 CD1 . TYR B 54 ? 0.23804 0.32598 0.32689 -0.00408 -0.03511 0.00060 + 2819 CD2 . TYR B 54 ? 0.31850 0.38251 0.39159 0.00518 -0.05256 0.00841 + 2820 CE1 . TYR B 54 ? 0.29069 0.38632 0.39338 0.00422 -0.02896 -0.00240 + 2821 CE2 . TYR B 54 ? 0.30740 0.37674 0.39548 0.01422 -0.04752 0.00526 + 2822 CZ . TYR B 54 ? 0.31201 0.39833 0.41502 0.01409 -0.03521 -0.00085 + 2823 OH . TYR B 54 ? 0.28851 0.38031 0.40420 0.02284 -0.02982 -0.00536 + 2824 N . GLU B 55 ? 0.26304 0.32285 0.29732 -0.03088 -0.07681 0.00796 + 2825 CA . GLU B 55 ? 0.34894 0.40089 0.36617 -0.04161 -0.08047 0.00544 + 2826 C . GLU B 55 ? 0.29716 0.36866 0.33690 -0.04783 -0.08738 0.00297 + 2827 O . GLU B 55 ? 0.37178 0.44156 0.40894 -0.05683 -0.08280 -0.00068 + 2828 CB . GLU B 55 ? 0.30207 0.33815 0.29206 -0.04448 -0.09175 0.00885 + 2829 CG . GLU B 55 ? 0.39152 0.40934 0.35422 -0.04340 -0.08269 0.01014 + 2830 CD . GLU B 55 ? 0.69896 0.71630 0.66868 -0.03487 -0.08129 0.01600 + 2831 OE1 . GLU B 55 ? 0.51282 0.54014 0.50428 -0.02845 -0.09124 0.01919 + 2832 OE2 . GLU B 55 ? 0.76312 0.77050 0.71765 -0.03444 -0.07080 0.01657 + 2833 N . ASP B 56 ? 0.27537 0.36601 0.33873 -0.04324 -0.09910 0.00467 + 2834 CA . ASP B 56 ? 0.31397 0.42965 0.40321 -0.04984 -0.10584 0.00169 + 2835 C . ASP B 56 ? 0.28814 0.42184 0.39809 -0.05316 -0.09093 -0.00207 + 2836 O . ASP B 56 ? 0.35915 0.50013 0.47323 -0.06612 -0.08975 -0.00418 + 2837 CB . ASP B 56 ? 0.37147 0.50712 0.48599 -0.04124 -0.12188 0.00291 + 2838 CG . ASP B 56 ? 0.36410 0.48479 0.45851 -0.04351 -0.14142 0.00729 + 2839 OD1 . ASP B 56 ? 0.35534 0.45373 0.41704 -0.05327 -0.14124 0.00792 + 2840 OD2 . ASP B 56 ? 0.44183 0.57264 0.55258 -0.03510 -0.15774 0.00953 + 2841 N . LEU B 57 ? 0.24995 0.38949 0.37076 -0.04302 -0.08004 -0.00262 + 2842 CA . LEU B 57 ? 0.25000 0.40747 0.38795 -0.04675 -0.06576 -0.00595 + 2843 C . LEU B 57 ? 0.26628 0.40372 0.38148 -0.05853 -0.05647 -0.00517 + 2844 O . LEU B 57 ? 0.31318 0.46244 0.43698 -0.07045 -0.05145 -0.00628 + 2845 CB . LEU B 57 ? 0.24590 0.40797 0.39350 -0.03325 -0.05649 -0.00729 + 2846 CG . LEU B 57 ? 0.31809 0.49910 0.49162 -0.01918 -0.06563 -0.00982 + 2847 CD1 . LEU B 57 ? 0.20432 0.38501 0.38347 -0.00690 -0.05552 -0.01242 + 2848 CD2 . LEU B 57 ? 0.21158 0.43124 0.41994 -0.02284 -0.07021 -0.01534 + 2849 N . LEU B 58 ? 0.23443 0.34166 0.32068 -0.05569 -0.05456 -0.00352 + 2850 CA . LEU B 58 ? 0.29195 0.37813 0.35797 -0.06361 -0.04762 -0.00417 + 2851 C . LEU B 58 ? 0.27713 0.35599 0.33459 -0.07727 -0.05650 -0.00547 + 2852 O . LEU B 58 ? 0.32381 0.39104 0.37305 -0.08700 -0.05301 -0.00598 + 2853 CB . LEU B 58 ? 0.27195 0.33286 0.31345 -0.05556 -0.04338 -0.00429 + 2854 CG . LEU B 58 ? 0.34585 0.38371 0.36783 -0.05953 -0.03770 -0.00670 + 2855 CD1 . LEU B 58 ? 0.25046 0.29275 0.28156 -0.06265 -0.02880 -0.00525 + 2856 CD2 . LEU B 58 ? 0.28708 0.30771 0.28988 -0.05065 -0.03351 -0.00867 + 2857 N . ILE B 59 ? 0.28090 0.36419 0.33886 -0.07873 -0.06954 -0.00571 + 2858 CA . ILE B 59 ? 0.38914 0.46549 0.43864 -0.09238 -0.07976 -0.00759 + 2859 C . ILE B 59 ? 0.36248 0.46176 0.43541 -0.10587 -0.07962 -0.00717 + 2860 O . ILE B 59 ? 0.41494 0.50231 0.47815 -0.12049 -0.08338 -0.00808 + 2861 CB . ILE B 59 ? 0.42391 0.50105 0.46783 -0.09058 -0.09493 -0.00744 + 2862 CG1 . ILE B 59 ? 0.35892 0.40764 0.36941 -0.08430 -0.09409 -0.00870 + 2863 CG2 . ILE B 59 ? 0.32146 0.40325 0.36782 -0.10542 -0.10809 -0.00924 + 2864 CD1 . ILE B 59 ? 0.41233 0.45901 0.41136 -0.08305 -0.10827 -0.00700 + 2865 N . ARG B 60 ? 0.34225 0.47460 0.44571 -0.10207 -0.07510 -0.00648 + 2866 CA . ARG B 60 ? 0.38658 0.54663 0.51356 -0.11620 -0.07181 -0.00681 + 2867 C . ARG B 60 ? 0.36494 0.51352 0.48158 -0.12473 -0.05826 -0.00477 + 2868 O . ARG B 60 ? 0.28683 0.45485 0.41699 -0.14047 -0.05438 -0.00388 + 2869 CB . ARG B 60 ? 0.35236 0.55514 0.51706 -0.10777 -0.07039 -0.00929 + 2870 CG . ARG B 60 ? 0.51969 0.73277 0.69620 -0.09742 -0.08647 -0.01046 + 2871 CD . ARG B 60 ? 0.54242 0.80121 0.76189 -0.09011 -0.08753 -0.01499 + 2872 NE . ARG B 60 ? 0.71113 0.96871 0.93683 -0.06832 -0.08988 -0.01579 + 2873 CZ . ARG B 60 ? 0.58102 0.82933 0.80346 -0.05794 -0.10683 -0.01384 + 2874 NH1 . ARG B 60 ? 0.36348 0.60363 0.57529 -0.06656 -0.12255 -0.01152 + 2875 NH2 . ARG B 60 ? 0.42640 0.67111 0.65397 -0.03939 -0.10913 -0.01389 + 2876 N . LYS B 61 ? 0.32599 0.44459 0.41901 -0.11581 -0.05167 -0.00374 + 2877 CA . LYS B 61 ? 0.33328 0.43765 0.41461 -0.12180 -0.04114 -0.00112 + 2878 C . LYS B 61 ? 0.44171 0.50623 0.49363 -0.13002 -0.04713 -0.00056 + 2879 O . LYS B 61 ? 0.40551 0.44745 0.44016 -0.12229 -0.05377 -0.00387 + 2880 CB . LYS B 61 ? 0.26317 0.36291 0.34119 -0.10537 -0.03073 -0.00108 + 2881 CG . LYS B 61 ? 0.31520 0.44960 0.42050 -0.09579 -0.02497 -0.00302 + 2882 CD . LYS B 61 ? 0.29327 0.45803 0.41802 -0.10857 -0.01690 -0.00317 + 2883 CE . LYS B 61 ? 0.21405 0.41417 0.36725 -0.09663 -0.01067 -0.00813 + 2884 NZ . LYS B 61 ? 0.41431 0.64770 0.58555 -0.10942 0.00015 -0.01012 + 2885 N . SER B 62 ? 0.41402 0.46957 0.45939 -0.14611 -0.04506 0.00318 + 2886 CA . SER B 62 ? 0.42047 0.43413 0.43802 -0.15370 -0.05153 0.00391 + 2887 C . SER B 62 ? 0.39336 0.38710 0.39737 -0.14863 -0.04365 0.00715 + 2888 O . SER B 62 ? 0.35206 0.36615 0.36755 -0.14262 -0.03270 0.00922 + 2889 CB . SER B 62 ? 0.39490 0.40749 0.41201 -0.17870 -0.05899 0.00723 + 2890 OG . SER B 62 ? 0.43375 0.46353 0.46293 -0.18360 -0.06845 0.00377 + 2891 N . ASN B 63 ? 0.42579 0.37812 0.40491 -0.15042 -0.05070 0.00681 + 2892 CA . ASN B 63 ? 0.42435 0.35413 0.38966 -0.14457 -0.04668 0.00981 + 2893 C . ASN B 63 ? 0.42914 0.37277 0.39862 -0.16004 -0.03952 0.01875 + 2894 O . ASN B 63 ? 0.50652 0.45501 0.47622 -0.15244 -0.03087 0.02117 + 2895 CB . ASN B 63 ? 0.44266 0.32461 0.38245 -0.14470 -0.05858 0.00727 + 2896 CG . ASN B 63 ? 0.48253 0.35118 0.41571 -0.12534 -0.06181 -0.00368 + 2897 OD1 . ASN B 63 ? 0.42817 0.31584 0.37073 -0.10960 -0.05362 -0.00712 + 2898 ND2 . ASN B 63 ? 0.43253 0.26796 0.34824 -0.12741 -0.07371 -0.00971 + 2899 N . HIS B 64 ? 0.39600 0.34773 0.36807 -0.18315 -0.04264 0.02346 + 2900 CA . HIS B 64 ? 0.39793 0.36372 0.37070 -0.20205 -0.03506 0.03198 + 2901 C . HIS B 64 ? 0.41771 0.43545 0.41814 -0.19855 -0.02009 0.03010 + 2902 O . HIS B 64 ? 0.42823 0.46349 0.42998 -0.21319 -0.01093 0.03532 + 2903 CB . HIS B 64 ? 0.42989 0.38960 0.39662 -0.23080 -0.04290 0.03753 + 2904 CG . HIS B 64 ? 0.43876 0.43533 0.43078 -0.23798 -0.04401 0.03298 + 2905 ND1 . HIS B 64 ? 0.55521 0.53689 0.54489 -0.23520 -0.05695 0.02742 + 2906 CD2 . HIS B 64 ? 0.41855 0.46734 0.43946 -0.24733 -0.03466 0.03227 + 2907 CE1 . HIS B 64 ? 0.53199 0.55389 0.54749 -0.24298 -0.05685 0.02475 + 2908 NE2 . HIS B 64 ? 0.41672 0.48091 0.45347 -0.24966 -0.04348 0.02719 + 2909 N . ASN B 65 ? 0.42347 0.46515 0.44455 -0.18011 -0.01793 0.02247 + 2910 CA . ASN B 65 ? 0.35244 0.43796 0.39935 -0.17208 -0.00550 0.01901 + 2911 C . ASN B 65 ? 0.39549 0.47395 0.43538 -0.15587 0.00306 0.01872 + 2912 O . ASN B 65 ? 0.41883 0.52917 0.47727 -0.14829 0.01330 0.01502 + 2913 CB . ASN B 65 ? 0.31243 0.42219 0.38282 -0.15876 -0.00955 0.01193 + 2914 CG . ASN B 65 ? 0.38711 0.51502 0.47129 -0.17489 -0.01744 0.01131 + 2915 OD1 . ASN B 65 ? 0.34529 0.46212 0.42730 -0.17101 -0.02913 0.00873 + 2916 ND2 . ASN B 65 ? 0.42747 0.58494 0.52531 -0.19443 -0.01096 0.01336 + 2917 N . PHE B 66 ? 0.43357 0.47185 0.44861 -0.14971 -0.00174 0.02142 + 2918 CA . PHE B 66 ? 0.45845 0.48851 0.46644 -0.13503 0.00443 0.02122 + 2919 C . PHE B 66 ? 0.47382 0.48267 0.45969 -0.14833 0.00519 0.02916 + 2920 O . PHE B 66 ? 0.48689 0.46087 0.45228 -0.15735 -0.00526 0.03390 + 2921 CB . PHE B 66 ? 0.39701 0.40181 0.39664 -0.11574 -0.00202 0.01705 + 2922 CG . PHE B 66 ? 0.39607 0.41807 0.41181 -0.10378 -0.00334 0.01079 + 2923 CD1 . PHE B 66 ? 0.44884 0.49523 0.48104 -0.09112 0.00385 0.00766 + 2924 CD2 . PHE B 66 ? 0.37541 0.38614 0.38724 -0.10563 -0.01314 0.00817 + 2925 CE1 . PHE B 66 ? 0.40190 0.45972 0.44572 -0.08108 0.00032 0.00357 + 2926 CE2 . PHE B 66 ? 0.44136 0.46576 0.46401 -0.09603 -0.01570 0.00364 + 2927 CZ . PHE B 66 ? 0.45697 0.50420 0.49528 -0.08398 -0.00944 0.00211 + 2928 N . LEU B 67 ? 0.45787 0.48561 0.44611 -0.14966 0.01636 0.03040 + 2929 CA . LEU B 67 ? 0.46653 0.47591 0.43115 -0.16283 0.01750 0.03871 + 2930 C . LEU B 67 ? 0.51857 0.51157 0.47388 -0.14470 0.01777 0.03765 + 2931 O . LEU B 67 ? 0.48585 0.50324 0.45344 -0.13432 0.02783 0.03266 + 2932 CB . LEU B 67 ? 0.50922 0.55459 0.48065 -0.18089 0.03076 0.04027 + 2933 CG . LEU B 67 ? 0.71192 0.75703 0.67365 -0.21060 0.02897 0.04813 + 2934 CD1 . LEU B 67 ? 0.79461 0.79320 0.71899 -0.22418 0.01968 0.06020 + 2935 CD2 . LEU B 67 ? 0.68046 0.72539 0.65487 -0.21402 0.01961 0.04586 + 2936 N . VAL B 68 ? 0.41732 0.36930 0.35233 -0.14036 0.00577 0.04139 + 2937 CA . VAL B 68 ? 0.41421 0.34982 0.34109 -0.12412 0.00371 0.04053 + 2938 C . VAL B 68 ? 0.50909 0.42135 0.40950 -0.13746 -0.00041 0.05056 + 2939 O . VAL B 68 ? 0.50666 0.39379 0.38867 -0.15429 -0.00943 0.05852 + 2940 CB . VAL B 68 ? 0.46555 0.37554 0.39186 -0.10668 -0.00726 0.03541 + 2941 CG1 . VAL B 68 ? 0.38097 0.28491 0.30640 -0.08906 -0.00743 0.03266 + 2942 CG2 . VAL B 68 ? 0.38718 0.31594 0.33297 -0.09894 -0.00491 0.02745 + 2943 N . GLN B 69 ? 0.44653 0.36459 0.34283 -0.13093 0.00484 0.05066 + 2944 CA . GLN B 69 ? 0.56030 0.45840 0.42915 -0.14407 0.00116 0.06058 + 2945 C . GLN B 69 ? 0.49508 0.38057 0.35915 -0.12658 -0.00341 0.05885 + 2946 O . GLN B 69 ? 0.44684 0.35787 0.32502 -0.11545 0.00680 0.05192 + 2947 CB . GLN B 69 ? 0.57032 0.49992 0.43683 -0.16291 0.01634 0.06283 + 2948 CG . GLN B 69 ? 0.62538 0.53515 0.46100 -0.19013 0.01221 0.07596 + 2949 CD . GLN B 69 ? 0.74622 0.69623 0.58596 -0.21109 0.02970 0.07560 + 2950 OE1 . GLN B 69 ? 0.70556 0.69768 0.57321 -0.20224 0.04387 0.06435 + 2951 NE2 . GLN B 69 ? 0.87668 0.81726 0.69500 -0.22952 0.02595 0.08275 + 2952 N . ALA B 70 ? 0.53659 0.38221 0.38154 -0.12410 -0.02003 0.06477 + 2953 CA . ALA B 70 ? 0.59104 0.42329 0.43072 -0.10920 -0.02727 0.06408 + 2954 C . ALA B 70 ? 0.59460 0.41247 0.40408 -0.12623 -0.03039 0.07556 + 2955 O . ALA B 70 ? 0.66307 0.44306 0.44745 -0.13563 -0.04618 0.08581 + 2956 CB . ALA B 70 ? 0.53801 0.33832 0.37879 -0.09321 -0.04469 0.06146 + 2957 N . GLY B 71 ? 0.67799 0.52448 0.48804 -0.13034 -0.01605 0.07355 + 2958 CA . GLY B 71 ? 0.61794 0.45767 0.39738 -0.15045 -0.01494 0.08350 + 2959 C . GLY B 71 ? 0.71845 0.55977 0.48409 -0.17727 -0.01003 0.09152 + 2960 O . GLY B 71 ? 0.76668 0.64543 0.54981 -0.18413 0.00697 0.08540 + 2961 N . ASN B 72 ? 0.73831 0.53942 0.47387 -0.19248 -0.02599 0.10485 + 2962 CA . ASN B 72 ? 0.77805 0.58334 0.50840 -0.21210 -0.02495 0.10787 + 2963 C . ASN B 72 ? 0.88144 0.65888 0.61656 -0.20957 -0.03918 0.10941 + 2964 O . ASN B 72 ? 0.77869 0.56345 0.51438 -0.22493 -0.03718 0.11063 + 2965 CB . ASN B 72 ? 0.83314 0.62187 0.53165 -0.22835 -0.03275 0.11623 + 2966 CG . ASN B 72 ? 0.98255 0.81144 0.67882 -0.24154 -0.01301 0.11242 + 2967 OD1 . ASN B 72 ? 0.97084 0.81196 0.66497 -0.23439 -0.00605 0.10875 + 2968 ND2 . ASN B 72 ? 1.00097 0.85145 0.69844 -0.26029 -0.00411 0.11209 + 2969 N . VAL B 73 ? 0.81019 0.55705 0.54942 -0.18991 -0.05361 0.10803 + 2970 CA . VAL B 73 ? 0.81656 0.53664 0.56134 -0.18430 -0.06723 0.10618 + 2971 C . VAL B 73 ? 0.79827 0.55106 0.57145 -0.18340 -0.05302 0.09725 + 2972 O . VAL B 73 ? 0.68507 0.47470 0.48503 -0.16672 -0.03946 0.08599 + 2973 CB . VAL B 73 ? 0.85332 0.53822 0.59959 -0.15941 -0.08539 0.10281 + 2974 CG1 . VAL B 73 ? 0.88261 0.55025 0.64220 -0.14831 -0.09481 0.09482 + 2975 CG2 . VAL B 73 ? 0.81324 0.46573 0.53426 -0.15947 -0.10398 0.11008 + 2976 N . GLN B 74 ? 0.67809 0.42382 0.44956 -0.19708 -0.05695 0.09908 + 2977 CA . GLN B 74 ? 0.66551 0.43857 0.46228 -0.19787 -0.04724 0.09120 + 2978 C . GLN B 74 ? 0.71957 0.46828 0.52609 -0.17712 -0.06035 0.08225 + 2979 O . GLN B 74 ? 0.86586 0.56842 0.65314 -0.18006 -0.07893 0.08670 + 2980 CB . GLN B 74 ? 0.76867 0.55570 0.56188 -0.22151 -0.04392 0.09524 + 2981 CG . GLN B 74 ? 0.83915 0.67968 0.65999 -0.22837 -0.02454 0.08886 + 2982 CD . GLN B 74 ? 0.93002 0.80952 0.75590 -0.23101 -0.00661 0.08761 + 2983 OE1 . GLN B 74 ? 0.96035 0.83127 0.76393 -0.23872 -0.00749 0.09375 + 2984 NE2 . GLN B 74 ? 0.86263 0.78486 0.71750 -0.22390 0.00884 0.07851 + 2985 N . LEU B 75 ? 0.58288 0.36130 0.41762 -0.15663 -0.05113 0.06929 + 2986 CA . LEU B 75 ? 0.60566 0.36853 0.45031 -0.13745 -0.06007 0.05879 + 2987 C . LEU B 75 ? 0.69780 0.47322 0.55293 -0.14696 -0.05774 0.05491 + 2988 O . LEU B 75 ? 0.70777 0.52313 0.57937 -0.15486 -0.04392 0.05395 + 2989 CB . LEU B 75 ? 0.53572 0.32153 0.40143 -0.11135 -0.05233 0.04769 + 2990 CG . LEU B 75 ? 0.53625 0.31560 0.39600 -0.10063 -0.05423 0.04995 + 2991 CD1 . LEU B 75 ? 0.48286 0.28603 0.36482 -0.07726 -0.04674 0.03860 + 2992 CD2 . LEU B 75 ? 0.55014 0.28079 0.38837 -0.09839 -0.07467 0.05457 + 2993 N . ARG B 76 ? 0.61826 0.35902 0.46414 -0.14559 -0.07248 0.05185 + 2994 CA . ARG B 76 ? 0.58404 0.33148 0.43706 -0.15455 -0.07328 0.04757 + 2995 C . ARG B 76 ? 0.57476 0.34133 0.44782 -0.13183 -0.06839 0.03316 + 2996 O . ARG B 76 ? 0.59224 0.33940 0.46346 -0.11165 -0.07483 0.02472 + 2997 CB . ARG B 76 ? 0.55597 0.25330 0.38584 -0.16618 -0.09258 0.05095 + 2998 CG . ARG B 76 ? 0.68848 0.39140 0.52210 -0.18233 -0.09459 0.04906 + 2999 CD . ARG B 76 ? 0.70156 0.36377 0.51320 -0.19025 -0.11156 0.05269 + 3000 NE . ARG B 76 ? 0.79509 0.44964 0.58903 -0.20493 -0.11357 0.06665 + 3001 CZ . ARG B 76 ? 0.89078 0.55782 0.67869 -0.22884 -0.11130 0.07555 + 3002 NH1 . ARG B 76 ? 0.77701 0.46598 0.57760 -0.24047 -0.10740 0.07252 + 3003 NH2 . ARG B 76 ? 0.77643 0.43438 0.54471 -0.24158 -0.11366 0.08728 + 3004 N . VAL B 77 ? 0.52139 0.32693 0.41351 -0.13532 -0.05735 0.03015 + 3005 CA . VAL B 77 ? 0.44901 0.27212 0.35650 -0.11713 -0.05327 0.01842 + 3006 C . VAL B 77 ? 0.45235 0.25402 0.35235 -0.12026 -0.06453 0.01202 + 3007 O . VAL B 77 ? 0.45447 0.25928 0.35380 -0.13930 -0.06784 0.01587 + 3008 CB . VAL B 77 ? 0.47795 0.34856 0.40801 -0.11785 -0.03937 0.01818 + 3009 CG1 . VAL B 77 ? 0.37645 0.26058 0.31772 -0.10000 -0.03670 0.00802 + 3010 CG2 . VAL B 77 ? 0.46141 0.35127 0.39678 -0.11670 -0.02859 0.02357 + 3011 N . ILE B 78 ? 0.51792 0.29963 0.41276 -0.10199 -0.07019 0.00115 + 3012 CA . ILE B 78 ? 0.47815 0.23674 0.36328 -0.10205 -0.08095 -0.00792 + 3013 C . ILE B 78 ? 0.47997 0.26161 0.37495 -0.08927 -0.07459 -0.01917 + 3014 O . ILE B 78 ? 0.52037 0.28648 0.40635 -0.08882 -0.08224 -0.02834 + 3015 CB . ILE B 78 ? 0.52325 0.23489 0.39081 -0.09225 -0.09491 -0.01371 + 3016 CG1 . ILE B 78 ? 0.53795 0.25573 0.41310 -0.06668 -0.08962 -0.02319 + 3017 CG2 . ILE B 78 ? 0.53651 0.21949 0.38945 -0.10715 -0.10410 -0.00040 + 3018 CD1 . ILE B 78 ? 0.54882 0.22494 0.41197 -0.05330 -0.10371 -0.03044 + 3019 N . GLY B 79 ? 0.47669 0.29267 0.38732 -0.07997 -0.06164 -0.01862 + 3020 CA . GLY B 79 ? 0.46623 0.30319 0.38327 -0.07037 -0.05606 -0.02683 + 3021 C . GLY B 79 ? 0.44981 0.32217 0.38371 -0.06473 -0.04349 -0.02234 + 3022 O . GLY B 79 ? 0.48634 0.36381 0.42573 -0.06149 -0.03803 -0.01697 + 3023 N . HIS B 80 ? 0.39769 0.29215 0.33825 -0.06371 -0.04027 -0.02436 + 3024 CA . HIS B 80 ? 0.40627 0.33012 0.36177 -0.05820 -0.03069 -0.02022 + 3025 C . HIS B 80 ? 0.41872 0.35247 0.37169 -0.05130 -0.02948 -0.02570 + 3026 O . HIS B 80 ? 0.40592 0.33487 0.35070 -0.05645 -0.03629 -0.02954 + 3027 CB . HIS B 80 ? 0.32610 0.27279 0.29714 -0.06957 -0.02914 -0.01192 + 3028 CG . HIS B 80 ? 0.43704 0.39199 0.41114 -0.07982 -0.03646 -0.01227 + 3029 ND1 . HIS B 80 ? 0.44791 0.39063 0.41659 -0.09478 -0.04454 -0.01112 + 3030 CD2 . HIS B 80 ? 0.43426 0.40757 0.41582 -0.07800 -0.03853 -0.01315 + 3031 CE1 . HIS B 80 ? 0.48394 0.43985 0.45845 -0.10160 -0.05075 -0.01203 + 3032 NE2 . HIS B 80 ? 0.48192 0.45612 0.46409 -0.09098 -0.04778 -0.01316 + 3033 N . SER B 81 ? 0.38088 0.32710 0.33867 -0.04119 -0.02146 -0.02561 + 3034 CA . SER B 81 ? 0.34249 0.29747 0.29496 -0.03676 -0.01980 -0.02887 + 3035 C . SER B 81 ? 0.41105 0.38455 0.37513 -0.03177 -0.01301 -0.02293 + 3036 O . SER B 81 ? 0.36883 0.34605 0.34240 -0.02843 -0.00783 -0.01967 + 3037 CB . SER B 81 ? 0.29824 0.24061 0.23587 -0.02920 -0.01761 -0.03967 + 3038 OG . SER B 81 ? 0.49194 0.43753 0.43521 -0.01982 -0.00987 -0.04094 + 3039 N . MET B 82 ? 0.31619 0.29862 0.27715 -0.03187 -0.01439 -0.02143 + 3040 CA . MET B 82 ? 0.27110 0.26645 0.24044 -0.02775 -0.01065 -0.01569 + 3041 C . MET B 82 ? 0.33136 0.32477 0.28687 -0.02432 -0.00577 -0.01868 + 3042 O . MET B 82 ? 0.35298 0.34273 0.29253 -0.02783 -0.00885 -0.02156 + 3043 CB . MET B 82 ? 0.31486 0.32096 0.29250 -0.03125 -0.01856 -0.01002 + 3044 CG . MET B 82 ? 0.28319 0.29783 0.26852 -0.02606 -0.01753 -0.00453 + 3045 SD . MET B 82 ? 0.36186 0.39126 0.36618 -0.02652 -0.02816 0.00023 + 3046 CE . MET B 82 ? 0.38481 0.40629 0.36970 -0.03166 -0.04032 0.00168 + 3047 N . GLN B 83 ? 0.31107 0.30813 0.27178 -0.01891 0.00198 -0.01824 + 3048 CA . GLN B 83 ? 0.34933 0.34951 0.30015 -0.01771 0.00791 -0.02000 + 3049 C . GLN B 83 ? 0.31147 0.31787 0.26970 -0.01726 0.00833 -0.01152 + 3050 O . GLN B 83 ? 0.29232 0.30178 0.26358 -0.01305 0.01177 -0.00981 + 3051 CB . GLN B 83 ? 0.30957 0.30949 0.26128 -0.01199 0.01559 -0.02830 + 3052 CG . GLN B 83 ? 0.41766 0.42599 0.36003 -0.01266 0.02313 -0.03223 + 3053 CD . GLN B 83 ? 0.55803 0.57092 0.50634 -0.00534 0.03009 -0.04231 + 3054 OE1 . GLN B 83 ? 0.58572 0.59188 0.54420 0.00096 0.02775 -0.04476 + 3055 NE2 . GLN B 83 ? 0.59140 0.61659 0.53338 -0.00665 0.03814 -0.04823 + 3056 N . ASN B 84 ? 0.33172 0.33739 0.27968 -0.02186 0.00348 -0.00624 + 3057 CA . ASN B 84 ? 0.31516 0.32131 0.26815 -0.02134 0.00038 0.00207 + 3058 C . ASN B 84 ? 0.34700 0.35722 0.32131 -0.01581 -0.00317 0.00423 + 3059 O . ASN B 84 ? 0.34878 0.36186 0.32996 -0.01629 -0.00968 0.00417 + 3060 CB . ASN B 84 ? 0.29568 0.30387 0.24605 -0.02159 0.00894 0.00216 + 3061 CG . ASN B 84 ? 0.36135 0.37144 0.29229 -0.02820 0.01465 -0.00148 + 3062 OD1 . ASN B 84 ? 0.39455 0.40001 0.30740 -0.03536 0.00977 0.00188 + 3063 ND2 . ASN B 84 ? 0.40868 0.42697 0.34313 -0.02591 0.02476 -0.00909 + 3064 N . CYS B 85 ? 0.21187 0.22433 0.19686 -0.01135 0.00144 0.00521 + 3065 CA . CYS B 85 ? 0.31509 0.33364 0.31888 -0.00625 -0.00022 0.00568 + 3066 C . CYS B 85 ? 0.30480 0.32776 0.31667 -0.00491 0.00700 0.00135 + 3067 O . CYS B 85 ? 0.28739 0.31657 0.31205 -0.00173 0.00885 0.00100 + 3068 CB . CYS B 85 ? 0.28289 0.29846 0.29123 -0.00224 -0.00180 0.00914 + 3069 SG . CYS B 85 ? 0.34965 0.35461 0.34799 -0.00392 -0.01473 0.01647 + 3070 N . VAL B 86 ? 0.25653 0.27525 0.25993 -0.00723 0.01034 -0.00236 + 3071 CA . VAL B 86 ? 0.30866 0.32621 0.31611 -0.00678 0.01411 -0.00516 + 3072 C . VAL B 86 ? 0.35656 0.36928 0.35941 -0.01151 0.01014 -0.00745 + 3073 O . VAL B 86 ? 0.28446 0.29224 0.27665 -0.01342 0.00724 -0.00996 + 3074 CB . VAL B 86 ? 0.33190 0.34529 0.33506 -0.00337 0.01954 -0.00825 + 3075 CG1 . VAL B 86 ? 0.31369 0.32376 0.30572 -0.00360 0.02038 -0.01311 + 3076 CG2 . VAL B 86 ? 0.42405 0.43258 0.42974 -0.00269 0.02044 -0.00951 + 3077 N . LEU B 87 ? 0.32855 0.34224 0.33772 -0.01484 0.00990 -0.00659 + 3078 CA . LEU B 87 ? 0.30765 0.31274 0.31124 -0.02116 0.00564 -0.00818 + 3079 C . LEU B 87 ? 0.36764 0.35685 0.36218 -0.01880 0.00654 -0.01138 + 3080 O . LEU B 87 ? 0.34203 0.33051 0.33898 -0.01540 0.01020 -0.01012 + 3081 CB . LEU B 87 ? 0.31153 0.32613 0.32552 -0.02869 0.00487 -0.00489 + 3082 CG . LEU B 87 ? 0.46645 0.48566 0.48302 -0.03661 -0.00196 -0.00482 + 3083 CD1 . LEU B 87 ? 0.46022 0.49219 0.48434 -0.03246 -0.00546 -0.00430 + 3084 CD2 . LEU B 87 ? 0.40806 0.43804 0.43459 -0.04652 -0.00089 -0.00222 + 3085 N . LYS B 88 ? 0.41836 0.39386 0.40236 -0.01993 0.00188 -0.01624 + 3086 CA . LYS B 88 ? 0.34761 0.30498 0.32404 -0.01617 -0.00031 -0.02069 + 3087 C . LYS B 88 ? 0.38484 0.32595 0.35482 -0.02528 -0.00797 -0.01928 + 3088 O . LYS B 88 ? 0.42095 0.35560 0.38433 -0.02961 -0.01317 -0.02279 + 3089 CB . LYS B 88 ? 0.41709 0.37073 0.38651 -0.00815 0.00067 -0.03023 + 3090 CG . LYS B 88 ? 0.39711 0.36755 0.37144 -0.00260 0.00849 -0.03074 + 3091 CD . LYS B 88 ? 0.41109 0.38084 0.38300 0.00620 0.01154 -0.04085 + 3092 CE . LYS B 88 ? 0.46765 0.43111 0.42766 0.00645 0.00968 -0.05061 + 3093 NZ . LYS B 88 ? 0.43692 0.41045 0.38922 -0.00050 0.01169 -0.04799 + 3094 N . LEU B 89 ? 0.37710 0.31075 0.34696 -0.02990 -0.00919 -0.01365 + 3095 CA . LEU B 89 ? 0.42359 0.33943 0.38503 -0.04163 -0.01679 -0.01025 + 3096 C . LEU B 89 ? 0.43480 0.32035 0.38388 -0.03592 -0.02488 -0.01426 + 3097 O . LEU B 89 ? 0.37297 0.25275 0.32165 -0.02965 -0.02468 -0.01260 + 3098 CB . LEU B 89 ? 0.35495 0.28079 0.32069 -0.05287 -0.01331 -0.00097 + 3099 CG . LEU B 89 ? 0.41220 0.37005 0.39405 -0.05590 -0.00554 0.00124 + 3100 CD1 . LEU B 89 ? 0.45888 0.42798 0.44411 -0.06629 -0.00046 0.00777 + 3101 CD2 . LEU B 89 ? 0.35500 0.32040 0.34111 -0.06237 -0.00983 -0.00059 + 3102 N . LYS B 90 ? 0.44795 0.31318 0.38704 -0.03742 -0.03336 -0.02016 + 3103 CA . LYS B 90 ? 0.43930 0.27152 0.36678 -0.03147 -0.04382 -0.02492 + 3104 C . LYS B 90 ? 0.48546 0.29534 0.40228 -0.04602 -0.05218 -0.01414 + 3105 O . LYS B 90 ? 0.46238 0.27404 0.37633 -0.06310 -0.05351 -0.00784 + 3106 CB . LYS B 90 ? 0.38522 0.20127 0.30419 -0.02738 -0.05043 -0.03691 + 3107 CG . LYS B 90 ? 0.47568 0.26938 0.39036 -0.01073 -0.05711 -0.04859 + 3108 CD . LYS B 90 ? 0.70026 0.45800 0.59968 -0.01257 -0.07102 -0.05603 + 3109 CE . LYS B 90 ? 0.74777 0.48244 0.64565 0.00664 -0.07929 -0.06896 + 3110 NZ . LYS B 90 ? 0.87225 0.56287 0.75352 0.00504 -0.09643 -0.07494 + 3111 N . VAL B 91 ? 0.45065 0.24056 0.36134 -0.04041 -0.05828 -0.01156 + 3112 CA . VAL B 91 ? 0.53639 0.30038 0.43191 -0.05515 -0.06762 0.00002 + 3113 C . VAL B 91 ? 0.55897 0.27837 0.44012 -0.04742 -0.08514 -0.00487 + 3114 O . VAL B 91 ? 0.54677 0.26135 0.43383 -0.02719 -0.08795 -0.01753 + 3115 CB . VAL B 91 ? 0.50329 0.27972 0.40004 -0.05796 -0.06165 0.00996 + 3116 CG1 . VAL B 91 ? 0.46490 0.28272 0.37574 -0.06555 -0.04563 0.01346 + 3117 CG2 . VAL B 91 ? 0.48777 0.26390 0.39111 -0.03719 -0.06265 0.00362 + 3118 N . ASP B 92 ? 0.56504 0.25176 0.42728 -0.06421 -0.09739 0.00494 + 3119 CA . ASP B 92 ? 0.69251 0.32958 0.53834 -0.05888 -0.11745 0.00127 + 3120 C . ASP B 92 ? 0.65244 0.26813 0.49316 -0.04662 -0.12761 0.00418 + 3121 O . ASP B 92 ? 0.82701 0.39923 0.65490 -0.03982 -0.14670 0.00136 + 3122 CB . ASP B 92 ? 0.68621 0.29276 0.51116 -0.08452 -0.12850 0.01208 + 3123 CG . ASP B 92 ? 0.70444 0.31004 0.51682 -0.10637 -0.12740 0.03114 + 3124 OD1 . ASP B 92 ? 0.87689 0.51392 0.69919 -0.10345 -0.11451 0.03536 + 3125 OD2 . ASP B 92 ? 0.82899 0.41501 0.62416 -0.12377 -0.13637 0.04071 + 3126 N . THR B 93 ? 0.65144 0.29540 0.50175 -0.04321 -0.11691 0.00937 + 3127 CA . THR B 93 ? 0.58910 0.21593 0.43501 -0.03252 -0.12713 0.01288 + 3128 C . THR B 93 ? 0.59430 0.25797 0.46446 -0.01161 -0.11533 0.00248 + 3129 O . THR B 93 ? 0.47452 0.17789 0.35686 -0.01586 -0.09736 0.00403 + 3130 CB . THR B 93 ? 0.66495 0.28545 0.49245 -0.05399 -0.12786 0.03207 + 3131 OG1 . THR B 93 ? 0.76881 0.35206 0.57161 -0.07559 -0.14033 0.04254 + 3132 CG2 . THR B 93 ? 0.63784 0.24300 0.46023 -0.04262 -0.13889 0.03592 + 3133 N . ALA B 94 ? 0.59947 0.25028 0.47757 0.01078 -0.12602 -0.00875 + 3134 CA . ALA B 94 ? 0.55329 0.23816 0.45406 0.02865 -0.11662 -0.01752 + 3135 C . ALA B 94 ? 0.53092 0.21802 0.42693 0.02435 -0.11887 -0.00491 + 3136 O . ALA B 94 ? 0.52811 0.17927 0.40521 0.01934 -0.13605 0.00509 + 3137 CB . ALA B 94 ? 0.54483 0.22012 0.45883 0.05407 -0.12695 -0.03555 + 3138 N . ASN B 95 ? 0.45468 0.18171 0.36538 0.02526 -0.10247 -0.00505 + 3139 CA . ASN B 95 ? 0.48004 0.21254 0.38639 0.02141 -0.10318 0.00504 + 3140 C . ASN B 95 ? 0.54482 0.26044 0.45624 0.03968 -0.12071 0.00032 + 3141 O . ASN B 95 ? 0.47647 0.21320 0.41169 0.05861 -0.11815 -0.01384 + 3142 CB . ASN B 95 ? 0.46704 0.24403 0.38957 0.02060 -0.08307 0.00327 + 3143 CG . ASN B 95 ? 0.55762 0.34011 0.47282 0.01431 -0.08269 0.01317 + 3144 OD1 . ASN B 95 ? 0.54060 0.29476 0.43600 0.00810 -0.09655 0.02303 + 3145 ND2 . ASN B 95 ? 0.45225 0.26907 0.38100 0.01505 -0.06765 0.01072 + 3146 N . PRO B 96 ? 0.50644 0.18500 0.39607 0.03406 -0.13935 0.01185 + 3147 CA . PRO B 96 ? 0.54213 0.20306 0.43743 0.05273 -0.15937 0.00772 + 3148 C . PRO B 96 ? 0.63091 0.32461 0.54268 0.06033 -0.15337 0.00599 + 3149 O . PRO B 96 ? 0.61118 0.30344 0.53806 0.07942 -0.16695 -0.00188 + 3150 CB . PRO B 96 ? 0.58036 0.19328 0.44208 0.03878 -0.17981 0.02429 + 3151 CG . PRO B 96 ? 0.59673 0.21646 0.43755 0.01105 -0.16508 0.03916 + 3152 CD . PRO B 96 ? 0.53310 0.18633 0.39156 0.00914 -0.14307 0.02974 + 3153 N . LYS B 97 ? 0.55116 0.27427 0.46154 0.04642 -0.13451 0.01223 + 3154 CA . LYS B 97 ? 0.58761 0.34085 0.51195 0.05145 -0.12827 0.01051 + 3155 C . LYS B 97 ? 0.55926 0.35531 0.51374 0.06143 -0.11015 -0.00363 + 3156 O . LYS B 97 ? 0.51009 0.33432 0.47448 0.06023 -0.10018 -0.00395 + 3157 CB . LYS B 97 ? 0.50234 0.25980 0.40552 0.03092 -0.11972 0.02452 + 3158 CG . LYS B 97 ? 0.55838 0.27612 0.42792 0.01794 -0.13687 0.03994 + 3159 CD . LYS B 97 ? 0.70121 0.42677 0.54863 -0.00585 -0.12280 0.05150 + 3160 CE . LYS B 97 ? 0.81304 0.50337 0.62400 -0.02100 -0.13856 0.06745 + 3161 NZ . LYS B 97 ? 0.79974 0.50610 0.60100 -0.02779 -0.13320 0.07182 + 3162 N . THR B 98 ? 0.53682 0.33662 0.50344 0.06976 -0.10613 -0.01503 + 3163 CA . THR B 98 ? 0.51326 0.35201 0.50438 0.07700 -0.08919 -0.02767 + 3164 C . THR B 98 ? 0.43640 0.29657 0.45172 0.09322 -0.09358 -0.03761 + 3165 O . THR B 98 ? 0.42309 0.26950 0.44693 0.10901 -0.10973 -0.04543 + 3166 CB . THR B 98 ? 0.45583 0.29137 0.45111 0.08234 -0.08576 -0.03856 + 3167 OG1 . THR B 98 ? 0.43031 0.24436 0.40370 0.06649 -0.08462 -0.02892 + 3168 CG2 . THR B 98 ? 0.35151 0.22675 0.36581 0.08510 -0.06675 -0.04911 + 3169 N . PRO B 99 ? 0.39804 0.29092 0.42558 0.08999 -0.08115 -0.03794 + 3170 CA . PRO B 99 ? 0.36876 0.28771 0.42222 0.10322 -0.08378 -0.04814 + 3171 C . PRO B 99 ? 0.33146 0.28026 0.40769 0.11217 -0.07136 -0.06443 + 3172 O . PRO B 99 ? 0.41895 0.36906 0.48868 0.10658 -0.05971 -0.06638 + 3173 CB . PRO B 99 ? 0.33445 0.27201 0.38604 0.09137 -0.07496 -0.03985 + 3174 CG . PRO B 99 ? 0.35217 0.29027 0.38888 0.07631 -0.05901 -0.03310 + 3175 CD . PRO B 99 ? 0.44044 0.34734 0.45891 0.07357 -0.06505 -0.02916 + 3176 N . LYS B 100 ? 0.31028 0.28477 0.41322 0.12547 -0.07426 -0.07649 + 3177 CA . LYS B 100 ? 0.31723 0.32945 0.44200 0.12991 -0.05867 -0.09143 + 3178 C . LYS B 100 ? 0.36176 0.39422 0.48024 0.11214 -0.03969 -0.08375 + 3179 O . LYS B 100 ? 0.34220 0.38172 0.45982 0.10378 -0.03909 -0.07495 + 3180 CB . LYS B 100 ? 0.41891 0.46128 0.57595 0.14478 -0.06431 -0.10501 + 3181 CG . LYS B 100 ? 0.56817 0.65035 0.74815 0.15049 -0.04891 -0.12332 + 3182 CD . LYS B 100 ? 0.68707 0.80673 0.89394 0.15326 -0.04836 -0.13067 + 3183 CE . LYS B 100 ? 0.74554 0.85295 0.96225 0.16834 -0.06800 -0.13634 + 3184 NZ . LYS B 100 ? 0.49522 0.64162 0.74017 0.17132 -0.06714 -0.14503 + 3185 N . TYR B 101 ? 0.33486 0.37338 0.44689 0.10630 -0.02587 -0.08685 + 3186 CA . TYR B 101 ? 0.36062 0.41041 0.46302 0.08980 -0.01112 -0.07798 + 3187 C . TYR B 101 ? 0.29951 0.37409 0.40747 0.08739 0.00400 -0.08766 + 3188 O . TYR B 101 ? 0.34340 0.42581 0.46037 0.09796 0.00471 -0.10198 + 3189 CB . TYR B 101 ? 0.34368 0.36426 0.42092 0.07910 -0.01220 -0.06428 + 3190 CG . TYR B 101 ? 0.42091 0.42603 0.48679 0.07945 -0.01091 -0.06756 + 3191 CD1 . TYR B 101 ? 0.35733 0.33472 0.41681 0.08756 -0.02414 -0.07005 + 3192 CD2 . TYR B 101 ? 0.31047 0.32600 0.37026 0.07088 0.00175 -0.06765 + 3193 CE1 . TYR B 101 ? 0.36941 0.33097 0.41763 0.08676 -0.02399 -0.07348 + 3194 CE2 . TYR B 101 ? 0.32674 0.32828 0.37544 0.07049 0.00177 -0.07095 + 3195 CZ . TYR B 101 ? 0.36350 0.33854 0.40682 0.07820 -0.01071 -0.07427 + 3196 OH . TYR B 101 ? 0.50420 0.46364 0.53558 0.07671 -0.01162 -0.07797 + 3197 N . LYS B 102 ? 0.36820 0.45361 0.46890 0.07304 0.01550 -0.07986 + 3198 CA . LYS B 102 ? 0.28995 0.39460 0.38846 0.06591 0.02949 -0.08465 + 3199 C . LYS B 102 ? 0.25087 0.34831 0.33321 0.05055 0.03506 -0.07055 + 3200 O . LYS B 102 ? 0.29308 0.37974 0.37182 0.04636 0.03047 -0.06026 + 3201 CB . LYS B 102 ? 0.34070 0.48329 0.46021 0.06701 0.03754 -0.09580 + 3202 CG . LYS B 102 ? 0.41603 0.57156 0.54695 0.06162 0.03558 -0.08959 + 3203 CD . LYS B 102 ? 0.55164 0.74546 0.69628 0.05281 0.04784 -0.09560 + 3204 CE . LYS B 102 ? 0.51564 0.74117 0.68930 0.06544 0.04739 -0.11293 + 3205 NZ . LYS B 102 ? 0.59088 0.85662 0.77913 0.05340 0.05917 -0.11702 + 3206 N . PHE B 103 ? 0.22584 0.32852 0.29772 0.04278 0.04411 -0.07091 + 3207 CA . PHE B 103 ? 0.26635 0.36197 0.32377 0.02969 0.04780 -0.05868 + 3208 C . PHE B 103 ? 0.30346 0.42231 0.36300 0.01919 0.05735 -0.05892 + 3209 O . PHE B 103 ? 0.22998 0.36702 0.29021 0.01776 0.06526 -0.06801 + 3210 CB . PHE B 103 ? 0.23289 0.31274 0.27368 0.02711 0.04779 -0.05657 + 3211 CG . PHE B 103 ? 0.24965 0.30533 0.28565 0.03256 0.03861 -0.05347 + 3212 CD1 . PHE B 103 ? 0.24975 0.29554 0.29048 0.03585 0.03162 -0.04846 + 3213 CD2 . PHE B 103 ? 0.27320 0.31581 0.29791 0.03238 0.03673 -0.05520 + 3214 CE1 . PHE B 103 ? 0.26097 0.28478 0.29441 0.03766 0.02377 -0.04452 + 3215 CE2 . PHE B 103 ? 0.28168 0.30252 0.30130 0.03440 0.02834 -0.05160 + 3216 CZ . PHE B 103 ? 0.25622 0.26787 0.27976 0.03642 0.02229 -0.04588 + 3217 N . VAL B 104 ? 0.23491 0.35256 0.29391 0.01083 0.05664 -0.04938 + 3218 CA . VAL B 104 ? 0.26491 0.39972 0.32301 -0.00226 0.06395 -0.04706 + 3219 C . VAL B 104 ? 0.27447 0.39005 0.31592 -0.01261 0.06166 -0.03384 + 3220 O . VAL B 104 ? 0.27988 0.37501 0.31743 -0.00857 0.05477 -0.02768 + 3221 CB . VAL B 104 ? 0.26543 0.41960 0.34204 -0.00318 0.06377 -0.05007 + 3222 CG1 . VAL B 104 ? 0.19525 0.36617 0.29183 0.01093 0.06234 -0.06363 + 3223 CG2 . VAL B 104 ? 0.25295 0.38910 0.32833 -0.00395 0.05541 -0.04083 + 3224 N . ARG B 105 ? 0.25072 0.37319 0.28195 -0.02621 0.06714 -0.02995 + 3225 CA . ARG B 105 ? 0.30814 0.41144 0.32424 -0.03629 0.06289 -0.01746 + 3226 C . ARG B 105 ? 0.23098 0.34217 0.25137 -0.04754 0.06374 -0.01378 + 3227 O . ARG B 105 ? 0.33123 0.46220 0.35059 -0.05945 0.07127 -0.01556 + 3228 CB . ARG B 105 ? 0.23727 0.33541 0.23325 -0.04504 0.06514 -0.01344 + 3229 CG . ARG B 105 ? 0.25696 0.33119 0.23753 -0.05297 0.05729 -0.00041 + 3230 CD . ARG B 105 ? 0.41340 0.48002 0.37277 -0.06039 0.05664 0.00415 + 3231 NE . ARG B 105 ? 0.41667 0.45851 0.36212 -0.06670 0.04637 0.01673 + 3232 CZ . ARG B 105 ? 0.39125 0.41417 0.33735 -0.05748 0.03656 0.02044 + 3233 NH1 . ARG B 105 ? 0.31826 0.34392 0.27605 -0.04427 0.03644 0.01399 + 3234 NH2 . ARG B 105 ? 0.43717 0.43808 0.37239 -0.06197 0.02599 0.03060 + 3235 N . ILE B 106 ? 0.24120 0.33809 0.26584 -0.04489 0.05642 -0.00938 + 3236 CA . ILE B 106 ? 0.24270 0.34499 0.27196 -0.05540 0.05556 -0.00671 + 3237 C . ILE B 106 ? 0.28566 0.37256 0.29605 -0.07151 0.05345 0.00402 + 3238 O . ILE B 106 ? 0.34436 0.41227 0.33908 -0.07168 0.04994 0.01010 + 3239 CB . ILE B 106 ? 0.30428 0.39504 0.34196 -0.04740 0.04783 -0.00688 + 3240 CG1 . ILE B 106 ? 0.27723 0.33873 0.30314 -0.04216 0.04080 -0.00088 + 3241 CG2 . ILE B 106 ? 0.20585 0.30997 0.25961 -0.03372 0.04790 -0.01588 + 3242 CD1 . ILE B 106 ? 0.34933 0.39909 0.37910 -0.03728 0.03437 -0.00141 + 3243 N . GLN B 107 ? 0.31247 0.40681 0.32428 -0.08581 0.05416 0.00671 + 3244 CA . GLN B 107 ? 0.40722 0.48534 0.40160 -0.10440 0.05026 0.01761 + 3245 C . GLN B 107 ? 0.42481 0.47380 0.41704 -0.10170 0.03831 0.02231 + 3246 O . GLN B 107 ? 0.38010 0.43130 0.38666 -0.09024 0.03585 0.01610 + 3247 CB . GLN B 107 ? 0.38356 0.48980 0.38288 -0.12328 0.05837 0.01654 + 3248 CG . GLN B 107 ? 0.49655 0.63831 0.50149 -0.12524 0.07218 0.00809 + 3249 CD . GLN B 107 ? 0.62554 0.76548 0.60515 -0.14497 0.07722 0.01612 + 3250 OE1 . GLN B 107 ? 0.64196 0.74780 0.59792 -0.15178 0.06807 0.02865 + 3251 NE2 . GLN B 107 ? 0.74327 0.92031 0.72723 -0.15420 0.09131 0.00841 + 3252 N . PRO B 108 ? 0.35808 0.37780 0.33104 -0.11176 0.02984 0.03275 + 3253 CA . PRO B 108 ? 0.38404 0.37563 0.35477 -0.11002 0.01819 0.03532 + 3254 C . PRO B 108 ? 0.33834 0.34334 0.32003 -0.11974 0.01906 0.03221 + 3255 O . PRO B 108 ? 0.37782 0.40573 0.36182 -0.13655 0.02585 0.03339 + 3256 CB . PRO B 108 ? 0.43989 0.39891 0.38658 -0.12220 0.00838 0.04760 + 3257 CG . PRO B 108 ? 0.46962 0.44481 0.40445 -0.13652 0.01662 0.05274 + 3258 CD . PRO B 108 ? 0.40027 0.40751 0.35088 -0.12328 0.02862 0.04226 + 3259 N . GLY B 109 ? 0.31340 0.30626 0.30220 -0.10951 0.01235 0.02739 + 3260 CA . GLY B 109 ? 0.40128 0.40636 0.40150 -0.11610 0.01130 0.02319 + 3261 C . GLY B 109 ? 0.41524 0.45070 0.43666 -0.10371 0.01728 0.01303 + 3262 O . GLY B 109 ? 0.39039 0.43211 0.42147 -0.10469 0.01343 0.00864 + 3263 N . GLN B 110 ? 0.34379 0.39585 0.37152 -0.09233 0.02487 0.00931 + 3264 CA . GLN B 110 ? 0.34224 0.41776 0.38830 -0.07938 0.02805 0.00024 + 3265 C . GLN B 110 ? 0.29233 0.34868 0.33578 -0.06308 0.02225 -0.00246 + 3266 O . GLN B 110 ? 0.29469 0.32848 0.32616 -0.05717 0.02011 0.00049 + 3267 CB . GLN B 110 ? 0.35105 0.44963 0.40373 -0.07425 0.03759 -0.00360 + 3268 CG . GLN B 110 ? 0.40589 0.52886 0.46035 -0.09082 0.04609 -0.00280 + 3269 CD . GLN B 110 ? 0.47120 0.62569 0.53937 -0.08330 0.05577 -0.01214 + 3270 OE1 . GLN B 110 ? 0.39911 0.55288 0.45698 -0.08248 0.06153 -0.01163 + 3271 NE2 . GLN B 110 ? 0.57433 0.75595 0.66586 -0.07719 0.05637 -0.02155 + 3272 N . THR B 111 ? 0.29095 0.35809 0.34583 -0.05636 0.01946 -0.00835 + 3273 CA . THR B 111 ? 0.24924 0.30028 0.29914 -0.04427 0.01431 -0.01084 + 3274 C . THR B 111 ? 0.28228 0.34374 0.33872 -0.03113 0.01680 -0.01453 + 3275 O . THR B 111 ? 0.29658 0.37924 0.36498 -0.02956 0.02084 -0.01736 + 3276 CB . THR B 111 ? 0.26387 0.31278 0.31572 -0.04791 0.00656 -0.01356 + 3277 OG1 . THR B 111 ? 0.26367 0.34055 0.33347 -0.05021 0.00608 -0.01721 + 3278 CG2 . THR B 111 ? 0.29120 0.32295 0.33366 -0.06105 0.00228 -0.01006 + 3279 N . PHE B 112 ? 0.23310 0.27893 0.28087 -0.02214 0.01421 -0.01510 + 3280 CA . PHE B 112 ? 0.24467 0.29389 0.29427 -0.01167 0.01489 -0.01694 + 3281 C . PHE B 112 ? 0.28219 0.31489 0.31967 -0.00684 0.01144 -0.01712 + 3282 O . PHE B 112 ? 0.28663 0.30566 0.31476 -0.00902 0.01105 -0.01701 + 3283 CB . PHE B 112 ? 0.17126 0.22197 0.22001 -0.00869 0.02127 -0.01550 + 3284 CG . PHE B 112 ? 0.29487 0.32962 0.33266 -0.00996 0.02322 -0.01180 + 3285 CD1 . PHE B 112 ? 0.28156 0.31169 0.31586 -0.01827 0.02367 -0.00839 + 3286 CD2 . PHE B 112 ? 0.28051 0.30530 0.31193 -0.00332 0.02368 -0.01165 + 3287 CE1 . PHE B 112 ? 0.28502 0.29896 0.31062 -0.01743 0.02271 -0.00530 + 3288 CE2 . PHE B 112 ? 0.31113 0.32503 0.33680 -0.00280 0.02455 -0.00974 + 3289 CZ . PHE B 112 ? 0.26174 0.26932 0.28502 -0.00860 0.02315 -0.00676 + 3290 N . SER B 113 ? 0.19857 0.23225 0.23545 -0.00053 0.00856 -0.01792 + 3291 CA . SER B 113 ? 0.24570 0.26581 0.26830 0.00188 0.00642 -0.01746 + 3292 C . SER B 113 ? 0.27751 0.29193 0.29427 0.00485 0.01246 -0.01563 + 3293 O . SER B 113 ? 0.32245 0.34184 0.34515 0.00755 0.01469 -0.01455 + 3294 CB . SER B 113 ? 0.26297 0.28355 0.28429 0.00501 -0.00189 -0.01742 + 3295 OG . SER B 113 ? 0.29794 0.32539 0.32577 0.00212 -0.00889 -0.01958 + 3296 N . VAL B 114 ? 0.28855 0.29420 0.29449 0.00422 0.01514 -0.01648 + 3297 CA . VAL B 114 ? 0.27748 0.28135 0.27954 0.00598 0.02071 -0.01554 + 3298 C . VAL B 114 ? 0.30300 0.30202 0.29155 0.00448 0.01978 -0.01477 + 3299 O . VAL B 114 ? 0.25262 0.24725 0.23081 0.00219 0.01776 -0.01707 + 3300 CB . VAL B 114 ? 0.32775 0.32929 0.33065 0.00679 0.02500 -0.01840 + 3301 CG1 . VAL B 114 ? 0.26176 0.26632 0.26340 0.00844 0.03046 -0.01871 + 3302 CG2 . VAL B 114 ? 0.20108 0.20338 0.21294 0.00620 0.02437 -0.01675 + 3303 N . LEU B 115 ? 0.25499 0.25328 0.24125 0.00431 0.02061 -0.01129 + 3304 CA . LEU B 115 ? 0.25253 0.24473 0.22292 -0.00023 0.02030 -0.00876 + 3305 C . LEU B 115 ? 0.31420 0.31271 0.28402 -0.00267 0.02950 -0.01037 + 3306 O . LEU B 115 ? 0.30576 0.30693 0.28130 -0.00293 0.03156 -0.00803 + 3307 CB . LEU B 115 ? 0.31407 0.29821 0.28112 -0.00012 0.01296 -0.00344 + 3308 CG . LEU B 115 ? 0.33819 0.31143 0.28467 -0.00765 0.01065 0.00169 + 3309 CD1 . LEU B 115 ? 0.35719 0.32575 0.28752 -0.01176 0.00744 0.00132 + 3310 CD2 . LEU B 115 ? 0.31861 0.27836 0.26190 -0.00648 0.00069 0.00711 + 3311 N . ALA B 116 ? 0.26805 0.27039 0.23227 -0.00404 0.03473 -0.01567 + 3312 CA . ALA B 116 ? 0.38405 0.39753 0.35160 -0.00505 0.04380 -0.01966 + 3313 C . ALA B 116 ? 0.35189 0.36695 0.30725 -0.01425 0.04673 -0.01502 + 3314 O . ALA B 116 ? 0.40930 0.41587 0.34571 -0.02100 0.04380 -0.01153 + 3315 CB . ALA B 116 ? 0.35801 0.37581 0.32281 -0.00284 0.04856 -0.02905 + 3316 N . CYS B 117 ? 0.33093 0.35573 0.29581 -0.01588 0.05135 -0.01428 + 3317 CA . CYS B 117 ? 0.32116 0.34662 0.27531 -0.02701 0.05339 -0.00868 + 3318 C . CYS B 117 ? 0.35591 0.40338 0.32082 -0.03019 0.06367 -0.01386 + 3319 O . CYS B 117 ? 0.31606 0.37506 0.30057 -0.02134 0.06593 -0.02000 + 3320 CB . CYS B 117 ? 0.30938 0.32151 0.26437 -0.02770 0.04511 -0.00081 + 3321 SG . CYS B 117 ? 0.40937 0.39952 0.35487 -0.02329 0.03215 0.00396 + 3322 N . TYR B 118 ? 0.39081 0.44425 0.34249 -0.04370 0.06902 -0.01107 + 3323 CA . TYR B 118 ? 0.39925 0.47859 0.36147 -0.04985 0.07970 -0.01605 + 3324 C . TYR B 118 ? 0.48305 0.55841 0.43033 -0.06761 0.07955 -0.00633 + 3325 O . TYR B 118 ? 0.45763 0.51764 0.37876 -0.07853 0.07706 0.00055 + 3326 CB . TYR B 118 ? 0.32901 0.42800 0.28942 -0.04976 0.09104 -0.02745 + 3327 CG . TYR B 118 ? 0.39541 0.49417 0.36912 -0.03269 0.08960 -0.03751 + 3328 CD1 . TYR B 118 ? 0.24516 0.36087 0.24540 -0.02118 0.09200 -0.04659 + 3329 CD2 . TYR B 118 ? 0.46217 0.54176 0.42158 -0.02861 0.08390 -0.03738 + 3330 CE1 . TYR B 118 ? 0.31447 0.42457 0.32435 -0.00654 0.08848 -0.05466 + 3331 CE2 . TYR B 118 ? 0.39840 0.47481 0.36837 -0.01519 0.08146 -0.04581 + 3332 CZ . TYR B 118 ? 0.30965 0.39954 0.30373 -0.00441 0.08359 -0.05410 + 3333 OH . TYR B 118 ? 0.40827 0.49002 0.41046 0.00805 0.07917 -0.06153 + 3334 N . ASN B 119 ? 0.38882 0.47574 0.35123 -0.07130 0.08059 -0.00517 + 3335 CA . ASN B 119 ? 0.45176 0.53333 0.40138 -0.08960 0.07921 0.00431 + 3336 C . ASN B 119 ? 0.41131 0.45512 0.33940 -0.09215 0.06527 0.01576 + 3337 O . ASN B 119 ? 0.42939 0.45855 0.33460 -0.10868 0.06207 0.02508 + 3338 CB . ASN B 119 ? 0.41120 0.51179 0.34676 -0.10774 0.09127 0.00352 + 3339 CG . ASN B 119 ? 0.54678 0.68991 0.50836 -0.10627 0.10517 -0.00915 + 3340 OD1 . ASN B 119 ? 0.57530 0.73356 0.56026 -0.10435 0.10461 -0.01108 + 3341 ND2 . ASN B 119 ? 0.48397 0.64715 0.44227 -0.10626 0.11696 -0.01902 + 3342 N . GLY B 120 ? 0.38551 0.41354 0.32082 -0.07604 0.05638 0.01483 + 3343 CA . GLY B 120 ? 0.43175 0.42774 0.35271 -0.07434 0.04269 0.02259 + 3344 C . GLY B 120 ? 0.48843 0.46774 0.38870 -0.07453 0.03734 0.02597 + 3345 O . GLY B 120 ? 0.47060 0.42454 0.36237 -0.07004 0.02429 0.03103 + 3346 N . SER B 121 ? 0.43277 0.42588 0.32503 -0.07891 0.04620 0.02231 + 3347 CA . SER B 121 ? 0.48308 0.46029 0.35340 -0.08013 0.04019 0.02543 + 3348 C . SER B 121 ? 0.51831 0.50334 0.40129 -0.06485 0.04149 0.01635 + 3349 O . SER B 121 ? 0.44696 0.45409 0.34732 -0.05881 0.05189 0.00677 + 3350 CB . SER B 121 ? 0.50525 0.48900 0.35055 -0.09850 0.04834 0.02795 + 3351 OG . SER B 121 ? 0.60061 0.57407 0.43032 -0.11613 0.04594 0.03824 + 3352 N . PRO B 122 ? 0.49198 0.45865 0.36694 -0.05875 0.02983 0.01907 + 3353 CA . PRO B 122 ? 0.47116 0.44403 0.35677 -0.04685 0.02993 0.01120 + 3354 C . PRO B 122 ? 0.51611 0.49744 0.38648 -0.05260 0.03754 0.00581 + 3355 O . PRO B 122 ? 0.68163 0.65443 0.52510 -0.06500 0.03611 0.01105 + 3356 CB . PRO B 122 ? 0.52467 0.47723 0.40649 -0.04076 0.01397 0.01625 + 3357 CG . PRO B 122 ? 0.66909 0.60245 0.53960 -0.04698 0.00478 0.02601 + 3358 CD . PRO B 122 ? 0.47957 0.41837 0.33590 -0.06261 0.01443 0.02936 + 3359 N . SER B 123 ? 0.42756 0.42368 0.31310 -0.04387 0.04484 -0.00497 + 3360 CA . SER B 123 ? 0.47406 0.47801 0.34685 -0.04674 0.05211 -0.01339 + 3361 C . SER B 123 ? 0.42983 0.42535 0.30260 -0.03867 0.04498 -0.01820 + 3362 O . SER B 123 ? 0.56887 0.56483 0.42467 -0.04230 0.04781 -0.02433 + 3363 CB . SER B 123 ? 0.42414 0.45254 0.31294 -0.04367 0.06673 -0.02479 + 3364 OG . SER B 123 ? 0.58081 0.61314 0.49689 -0.03015 0.06527 -0.02916 + 3365 N . GLY B 124 ? 0.40008 0.38911 0.29028 -0.02923 0.03627 -0.01619 + 3366 CA . GLY B 124 ? 0.35054 0.33381 0.24277 -0.02367 0.02957 -0.02060 + 3367 C . GLY B 124 ? 0.38740 0.36986 0.30264 -0.01518 0.02328 -0.01855 + 3368 O . GLY B 124 ? 0.38897 0.37659 0.31928 -0.01193 0.02610 -0.01617 + 3369 N . VAL B 125 ? 0.30796 0.28520 0.22495 -0.01287 0.01478 -0.01985 + 3370 CA . VAL B 125 ? 0.30283 0.28267 0.24069 -0.00711 0.00952 -0.01860 + 3371 C . VAL B 125 ? 0.29696 0.27627 0.23917 -0.00622 0.00773 -0.02492 + 3372 O . VAL B 125 ? 0.29712 0.27049 0.22451 -0.00962 0.00468 -0.02878 + 3373 CB . VAL B 125 ? 0.34788 0.32365 0.28717 -0.00626 -0.00198 -0.01226 + 3374 CG1 . VAL B 125 ? 0.29218 0.25944 0.21433 -0.01027 -0.01204 -0.01155 + 3375 CG2 . VAL B 125 ? 0.32486 0.30942 0.28765 -0.00081 -0.00489 -0.01300 + 3376 N . TYR B 126 ? 0.32873 0.31248 0.28885 -0.00297 0.00916 -0.02580 + 3377 CA . TYR B 126 ? 0.31159 0.29191 0.27581 -0.00410 0.00600 -0.03023 + 3378 C . TYR B 126 ? 0.27475 0.26167 0.25746 -0.00394 0.00476 -0.02688 + 3379 O . TYR B 126 ? 0.29816 0.29194 0.28983 -0.00136 0.00828 -0.02307 + 3380 CB . TYR B 126 ? 0.29436 0.26830 0.25323 -0.00207 0.01168 -0.03780 + 3381 CG . TYR B 126 ? 0.36275 0.34182 0.32981 0.00281 0.01978 -0.03779 + 3382 CD1 . TYR B 126 ? 0.33696 0.31583 0.31784 0.00509 0.01961 -0.03551 + 3383 CD2 . TYR B 126 ? 0.36288 0.34785 0.32305 0.00367 0.02703 -0.03971 + 3384 CE1 . TYR B 126 ? 0.34557 0.32902 0.33388 0.00963 0.02492 -0.03533 + 3385 CE2 . TYR B 126 ? 0.40198 0.39454 0.37224 0.00766 0.03346 -0.04013 + 3386 CZ . TYR B 126 ? 0.32812 0.31942 0.31282 0.01141 0.03160 -0.03804 + 3387 OH . TYR B 126 ? 0.35691 0.35556 0.35164 0.01552 0.03597 -0.03832 + 3388 N . GLN B 127 ? 0.30851 0.29330 0.29521 -0.00821 -0.00019 -0.02861 + 3389 CA . GLN B 127 ? 0.31906 0.31195 0.32096 -0.01161 -0.00082 -0.02548 + 3390 C . GLN B 127 ? 0.32316 0.30634 0.32516 -0.01264 0.00235 -0.02564 + 3391 O . GLN B 127 ? 0.34973 0.31824 0.34295 -0.01272 0.00030 -0.03016 + 3392 CB . GLN B 127 ? 0.35895 0.35699 0.36586 -0.01843 -0.00888 -0.02635 + 3393 CG . GLN B 127 ? 0.34560 0.35821 0.36915 -0.02448 -0.00838 -0.02363 + 3394 CD . GLN B 127 ? 0.36577 0.39914 0.40401 -0.02036 -0.00791 -0.02266 + 3395 OE1 . GLN B 127 ? 0.30171 0.33407 0.33687 -0.01223 -0.00711 -0.02215 + 3396 NE2 . GLN B 127 ? 0.42149 0.47403 0.47606 -0.02633 -0.00864 -0.02309 + 3397 N . CYS B 128 ? 0.40124 0.39097 0.41191 -0.01300 0.00623 -0.02120 + 3398 CA . CYS B 128 ? 0.37380 0.35265 0.38330 -0.01426 0.00704 -0.01939 + 3399 C . CYS B 128 ? 0.35436 0.33943 0.37002 -0.02405 0.00628 -0.01420 + 3400 O . CYS B 128 ? 0.39087 0.39407 0.41552 -0.02777 0.00753 -0.01338 + 3401 CB . CYS B 128 ? 0.32417 0.30391 0.33448 -0.00682 0.01231 -0.01827 + 3402 SG . CYS B 128 ? 0.51444 0.48745 0.51821 0.00225 0.01469 -0.02518 + 3403 N . ALA B 129 ? 0.34381 0.31413 0.35445 -0.02828 0.00394 -0.01098 + 3404 CA . ALA B 129 ? 0.40137 0.37495 0.41300 -0.04064 0.00364 -0.00467 + 3405 C . ALA B 129 ? 0.35648 0.31946 0.36218 -0.03973 0.00401 0.00063 + 3406 O . ALA B 129 ? 0.35765 0.30138 0.35777 -0.03238 -0.00039 -0.00058 + 3407 CB . ALA B 129 ? 0.37404 0.33401 0.38047 -0.05246 -0.00380 -0.00380 + 3408 N . MET B 130 ? 0.28649 0.26345 0.29381 -0.04665 0.00890 0.00550 + 3409 CA . MET B 130 ? 0.28061 0.24722 0.27914 -0.04885 0.00787 0.01191 + 3410 C . MET B 130 ? 0.33921 0.28318 0.32534 -0.06189 -0.00040 0.01878 + 3411 O . MET B 130 ? 0.32914 0.28059 0.31396 -0.07729 0.00072 0.02204 + 3412 CB . MET B 130 ? 0.28006 0.26932 0.28134 -0.05315 0.01631 0.01365 + 3413 CG . MET B 130 ? 0.34680 0.32635 0.33656 -0.05553 0.01499 0.02015 + 3414 SD . MET B 130 ? 0.34727 0.31479 0.33874 -0.03792 0.01107 0.01766 + 3415 CE . MET B 130 ? 0.34240 0.33598 0.34522 -0.02969 0.02100 0.01100 + 3416 N . ARG B 131 ? 0.35091 0.26734 0.32864 -0.05607 -0.00949 0.02071 + 3417 CA . ARG B 131 ? 0.38439 0.27137 0.34838 -0.06696 -0.02074 0.02720 + 3418 C . ARG B 131 ? 0.43374 0.31703 0.38394 -0.08239 -0.02173 0.03898 + 3419 O . ARG B 131 ? 0.33182 0.23424 0.28304 -0.08216 -0.01392 0.04070 + 3420 CB . ARG B 131 ? 0.37126 0.22886 0.33246 -0.05282 -0.03191 0.02352 + 3421 CG . ARG B 131 ? 0.43496 0.30019 0.40809 -0.03637 -0.02842 0.01075 + 3422 CD . ARG B 131 ? 0.42179 0.27824 0.39296 -0.04091 -0.03173 0.00545 + 3423 NE . ARG B 131 ? 0.46535 0.28482 0.42613 -0.04060 -0.04576 0.00506 + 3424 CZ . ARG B 131 ? 0.52194 0.32384 0.47579 -0.04895 -0.05269 0.00289 + 3425 NH1 . ARG B 131 ? 0.57779 0.39815 0.53517 -0.05864 -0.04705 0.00122 + 3426 NH2 . ARG B 131 ? 0.68205 0.44582 0.62547 -0.04729 -0.06714 0.00204 + 3427 N . HIS B 132 ? 0.46245 0.31864 0.39704 -0.09716 -0.03213 0.04722 + 3428 CA . HIS B 132 ? 0.42537 0.27267 0.34108 -0.11469 -0.03486 0.06019 + 3429 C . HIS B 132 ? 0.48098 0.31648 0.39008 -0.10363 -0.04030 0.06382 + 3430 O . HIS B 132 ? 0.41086 0.25411 0.30809 -0.11400 -0.03674 0.07148 + 3431 CB . HIS B 132 ? 0.44340 0.25554 0.34070 -0.13233 -0.04843 0.06938 + 3432 CG . HIS B 132 ? 0.56807 0.36764 0.44098 -0.15415 -0.05229 0.08463 + 3433 ND1 . HIS B 132 ? 0.58396 0.40639 0.45031 -0.17930 -0.04203 0.09055 + 3434 CD2 . HIS B 132 ? 0.60165 0.36886 0.45408 -0.15542 -0.06570 0.09521 + 3435 CE1 . HIS B 132 ? 0.63021 0.43440 0.47022 -0.19683 -0.04775 0.10462 + 3436 NE2 . HIS B 132 ? 0.74360 0.51214 0.57378 -0.18263 -0.06327 0.10839 + 3437 N . ASN B 133 ? 0.46304 0.28217 0.38006 -0.08298 -0.04875 0.05754 + 3438 CA . ASN B 133 ? 0.47864 0.28922 0.39399 -0.07079 -0.05545 0.05958 + 3439 C . ASN B 133 ? 0.42036 0.26370 0.35387 -0.05597 -0.04306 0.05055 + 3440 O . ASN B 133 ? 0.43247 0.27235 0.37163 -0.04190 -0.04849 0.04845 + 3441 CB . ASN B 133 ? 0.42878 0.20401 0.34440 -0.05668 -0.07314 0.05714 + 3442 CG . ASN B 133 ? 0.47528 0.25855 0.41106 -0.03841 -0.06932 0.04160 + 3443 OD1 . ASN B 133 ? 0.41679 0.22759 0.36344 -0.03837 -0.05526 0.03457 + 3444 ND2 . ASN B 133 ? 0.49731 0.25605 0.43731 -0.02270 -0.08260 0.03569 + 3445 N . PHE B 134 ? 0.40476 0.27895 0.34804 -0.05907 -0.02793 0.04514 + 3446 CA . PHE B 134 ? 0.41056 0.31314 0.36742 -0.04849 -0.01678 0.03814 + 3447 C . PHE B 134 ? 0.43130 0.33405 0.40327 -0.02910 -0.01837 0.02882 + 3448 O . PHE B 134 ? 0.36484 0.28016 0.34438 -0.01994 -0.01518 0.02582 + 3449 CB . PHE B 134 ? 0.34208 0.25018 0.28942 -0.05265 -0.01579 0.04409 + 3450 CG . PHE B 134 ? 0.38284 0.30301 0.31752 -0.07142 -0.00828 0.04969 + 3451 CD1 . PHE B 134 ? 0.37515 0.32602 0.32027 -0.07321 0.00586 0.04276 + 3452 CD2 . PHE B 134 ? 0.42371 0.32504 0.33579 -0.08751 -0.01570 0.06144 + 3453 CE1 . PHE B 134 ? 0.37793 0.34524 0.31447 -0.08963 0.01424 0.04533 + 3454 CE2 . PHE B 134 ? 0.54511 0.46171 0.44477 -0.10684 -0.00668 0.06574 + 3455 CZ . PHE B 134 ? 0.44619 0.39829 0.35976 -0.10734 0.00923 0.05661 + 3456 N . THR B 135 ? 0.35870 0.24853 0.33445 -0.02400 -0.02292 0.02357 + 3457 CA . THR B 135 ? 0.29163 0.18770 0.28121 -0.00796 -0.02073 0.01256 + 3458 C . THR B 135 ? 0.36270 0.27159 0.35670 -0.00993 -0.01265 0.00636 + 3459 O . THR B 135 ? 0.38855 0.30066 0.37780 -0.02231 -0.01052 0.00998 + 3460 CB . THR B 135 ? 0.34795 0.21868 0.33816 0.00236 -0.03322 0.00857 + 3461 OG1 . THR B 135 ? 0.38268 0.22901 0.36163 -0.00652 -0.04120 0.01125 + 3462 CG2 . THR B 135 ? 0.36048 0.21936 0.34871 0.00683 -0.04362 0.01427 + 3463 N . ILE B 136 ? 0.33464 0.25277 0.33775 0.00157 -0.00827 -0.00309 + 3464 CA . ILE B 136 ? 0.26412 0.18966 0.26840 0.00072 -0.00343 -0.00922 + 3465 C . ILE B 136 ? 0.28923 0.20656 0.29571 0.01199 -0.00547 -0.01976 + 3466 O . ILE B 136 ? 0.33066 0.24701 0.34334 0.02258 -0.00700 -0.02398 + 3467 CB . ILE B 136 ? 0.28425 0.23438 0.29387 0.00055 0.00647 -0.00999 + 3468 CG1 . ILE B 136 ? 0.26748 0.22800 0.28347 0.01049 0.01102 -0.01399 + 3469 CG2 . ILE B 136 ? 0.30000 0.26079 0.30915 -0.00864 0.00938 -0.00278 + 3470 CD1 . ILE B 136 ? 0.22442 0.20227 0.24247 0.01004 0.01839 -0.01482 + 3471 N . LYS B 137 ? 0.31409 0.22738 0.31601 0.00957 -0.00559 -0.02510 + 3472 CA . LYS B 137 ? 0.34165 0.24920 0.34281 0.01904 -0.00578 -0.03725 + 3473 C . LYS B 137 ? 0.35776 0.28674 0.35928 0.01994 0.00419 -0.04137 + 3474 O . LYS B 137 ? 0.42950 0.35975 0.42428 0.01403 0.00460 -0.04246 + 3475 CB . LYS B 137 ? 0.30986 0.19436 0.30162 0.01456 -0.01434 -0.04072 + 3476 CG . LYS B 137 ? 0.36305 0.22049 0.35061 0.01140 -0.02640 -0.03521 + 3477 CD . LYS B 137 ? 0.47788 0.31195 0.45455 0.00319 -0.03519 -0.03740 + 3478 CE . LYS B 137 ? 0.47200 0.27151 0.44148 0.00116 -0.04972 -0.03315 + 3479 NZ . LYS B 137 ? 0.57332 0.34739 0.53099 -0.00835 -0.05927 -0.03547 + 3480 N . GLY B 138 ? 0.38661 0.33166 0.39520 0.02628 0.01104 -0.04295 + 3481 CA . GLY B 138 ? 0.33867 0.30126 0.34503 0.02524 0.01959 -0.04488 + 3482 C . GLY B 138 ? 0.37607 0.34528 0.38195 0.03261 0.02518 -0.05678 + 3483 O . GLY B 138 ? 0.41469 0.37501 0.42336 0.04055 0.02221 -0.06601 + 3484 N . SER B 139 ? 0.37118 0.35604 0.37268 0.02941 0.03316 -0.05693 + 3485 CA . SER B 139 ? 0.37150 0.36960 0.37195 0.03329 0.04159 -0.06747 + 3486 C . SER B 139 ? 0.34831 0.36536 0.35550 0.03068 0.04841 -0.06249 + 3487 O . SER B 139 ? 0.29093 0.31128 0.28928 0.02228 0.05032 -0.05471 + 3488 CB . SER B 139 ? 0.38762 0.38400 0.36955 0.02785 0.04437 -0.07233 + 3489 OG . SER B 139 ? 0.45456 0.46649 0.43340 0.02969 0.05440 -0.08303 + 3490 N . PHE B 140 ? 0.28660 0.36965 0.28993 -0.02982 0.06520 -0.04738 + 3491 CA . PHE B 140 ? 0.32083 0.40815 0.32701 -0.03346 0.06618 -0.04721 + 3492 C . PHE B 140 ? 0.42271 0.53141 0.44123 -0.03719 0.07288 -0.06190 + 3493 O . PHE B 140 ? 0.37112 0.48837 0.40543 -0.02846 0.07255 -0.07285 + 3494 CB . PHE B 140 ? 0.31946 0.39792 0.33316 -0.02264 0.05995 -0.04301 + 3495 CG . PHE B 140 ? 0.30085 0.36245 0.30572 -0.01942 0.05480 -0.03150 + 3496 CD1 . PHE B 140 ? 0.35071 0.40382 0.34595 -0.02576 0.05303 -0.02337 + 3497 CD2 . PHE B 140 ? 0.34015 0.39467 0.34749 -0.01057 0.05097 -0.02975 + 3498 CE1 . PHE B 140 ? 0.38065 0.42089 0.37273 -0.02160 0.04800 -0.01573 + 3499 CE2 . PHE B 140 ? 0.33791 0.38117 0.33977 -0.00844 0.04767 -0.02165 + 3500 CZ . PHE B 140 ? 0.29708 0.33440 0.29329 -0.01307 0.04642 -0.01566 + 3501 N . LEU B 141 ? 0.32119 0.43849 0.33356 -0.05050 0.07806 -0.06282 + 3502 CA . LEU B 141 ? 0.32901 0.47031 0.35457 -0.05618 0.08568 -0.07790 + 3503 C . LEU B 141 ? 0.28725 0.43040 0.32057 -0.05546 0.08335 -0.07650 + 3504 O . LEU B 141 ? 0.27895 0.40431 0.30661 -0.05034 0.07615 -0.06455 + 3505 CB . LEU B 141 ? 0.41162 0.56440 0.42204 -0.07596 0.09493 -0.08154 + 3506 CG . LEU B 141 ? 0.48388 0.64151 0.48900 -0.07881 0.09955 -0.08818 + 3507 CD1 . LEU B 141 ? 0.41778 0.58112 0.39975 -0.10213 0.10707 -0.08738 + 3508 CD2 . LEU B 141 ? 0.37254 0.55155 0.40393 -0.06898 0.10397 -0.10887 + 3509 N . ASN B 142 ? 0.31101 0.47738 0.35861 -0.06091 0.08978 -0.09026 + 3510 CA . ASN B 142 ? 0.36603 0.53581 0.41989 -0.06298 0.08810 -0.08927 + 3511 C . ASN B 142 ? 0.33186 0.48685 0.36130 -0.07705 0.08710 -0.07444 + 3512 O . ASN B 142 ? 0.31102 0.46570 0.32191 -0.09250 0.09161 -0.07120 + 3513 CB . ASN B 142 ? 0.43062 0.63153 0.50485 -0.06898 0.09630 -0.10811 + 3514 CG . ASN B 142 ? 0.55915 0.77382 0.66202 -0.05346 0.09443 -0.12467 + 3515 OD1 . ASN B 142 ? 0.53223 0.73076 0.64122 -0.03732 0.08412 -0.12008 + 3516 ND2 . ASN B 142 ? 0.57428 0.81878 0.69492 -0.05916 0.10377 -0.14481 + 3517 N . GLY B 143 ? 0.26281 0.40350 0.29136 -0.07200 0.07975 -0.06536 + 3518 CA . GLY B 143 ? 0.39186 0.51475 0.40003 -0.08251 0.07566 -0.05163 + 3519 C . GLY B 143 ? 0.28572 0.38360 0.27969 -0.07728 0.06827 -0.03849 + 3520 O . GLY B 143 ? 0.34546 0.42680 0.32357 -0.08573 0.06285 -0.02771 + 3521 N . SER B 144 ? 0.25813 0.35250 0.25836 -0.06394 0.06680 -0.03948 + 3522 CA . SER B 144 ? 0.25850 0.33259 0.24880 -0.05858 0.06036 -0.02885 + 3523 C . SER B 144 ? 0.27796 0.33896 0.27346 -0.04666 0.05371 -0.02406 + 3524 O . SER B 144 ? 0.25426 0.30029 0.24422 -0.04251 0.04849 -0.01677 + 3525 CB . SER B 144 ? 0.29728 0.37432 0.29016 -0.05208 0.06237 -0.03221 + 3526 OG . SER B 144 ? 0.23957 0.32233 0.24844 -0.03862 0.06193 -0.03905 + 3527 N . CYS B 145 ? 0.26973 0.33704 0.27640 -0.04147 0.05373 -0.02907 + 3528 CA . CYS B 145 ? 0.23920 0.29484 0.24837 -0.03216 0.04826 -0.02556 + 3529 C . CYS B 145 ? 0.25474 0.29515 0.25419 -0.03687 0.04336 -0.01772 + 3530 O . CYS B 145 ? 0.26036 0.29963 0.25227 -0.04847 0.04289 -0.01509 + 3531 CB . CYS B 145 ? 0.23419 0.29841 0.25488 -0.02829 0.04789 -0.03191 + 3532 SG . CYS B 145 ? 0.27018 0.34535 0.30507 -0.01859 0.04798 -0.04074 + 3533 N . GLY B 146 ? 0.26907 0.29758 0.26886 -0.02855 0.03912 -0.01471 + 3534 CA . GLY B 146 ? 0.31569 0.32882 0.31024 -0.03009 0.03282 -0.00925 + 3535 C . GLY B 146 ? 0.30415 0.30878 0.29488 -0.02951 0.02934 -0.00463 + 3536 O . GLY B 146 ? 0.28967 0.28160 0.28151 -0.02650 0.02259 -0.00216 + 3537 N . SER B 147 ? 0.30952 0.32105 0.29724 -0.03213 0.03302 -0.00444 + 3538 CA . SER B 147 ? 0.26039 0.26488 0.24529 -0.03090 0.02951 -0.00036 + 3539 C . SER B 147 ? 0.25101 0.25367 0.24530 -0.01901 0.02870 -0.00257 + 3540 O . SER B 147 ? 0.24080 0.25095 0.24032 -0.01295 0.03336 -0.00723 + 3541 CB . SER B 147 ? 0.26072 0.27485 0.24114 -0.03518 0.03492 -0.00163 + 3542 OG . SER B 147 ? 0.29156 0.30867 0.26145 -0.04897 0.03651 -0.00047 + 3543 N . VAL B 148 ? 0.25660 0.24949 0.25299 -0.01676 0.02207 0.00040 + 3544 CA . VAL B 148 ? 0.25025 0.24345 0.25750 -0.00709 0.02166 -0.00368 + 3545 C . VAL B 148 ? 0.25386 0.24924 0.26347 -0.00472 0.02138 -0.00253 + 3546 O . VAL B 148 ? 0.25338 0.24478 0.25635 -0.01017 0.01799 0.00262 + 3547 CB . VAL B 148 ? 0.25967 0.24186 0.27399 -0.00436 0.01346 -0.00484 + 3548 CG1 . VAL B 148 ? 0.26357 0.24299 0.27479 -0.00712 0.01358 -0.00598 + 3549 CG2 . VAL B 148 ? 0.27430 0.24292 0.28617 -0.00876 0.00213 0.00157 + 3550 N . GLY B 149 ? 0.23873 0.24070 0.25644 0.00196 0.02510 -0.00750 + 3551 CA . GLY B 149 ? 0.23590 0.24100 0.25837 0.00442 0.02468 -0.00752 + 3552 C . GLY B 149 ? 0.26918 0.27384 0.30663 0.01015 0.02052 -0.01281 + 3553 O . GLY B 149 ? 0.25018 0.25601 0.29369 0.01324 0.02183 -0.01885 + 3554 N . PHE B 150 ? 0.24601 0.24977 0.29079 0.01159 0.01519 -0.01179 + 3555 CA . PHE B 150 ? 0.27051 0.27407 0.33423 0.01775 0.00881 -0.01842 + 3556 C . PHE B 150 ? 0.27269 0.28228 0.34665 0.01976 0.00651 -0.01950 + 3557 O . PHE B 150 ? 0.24247 0.25087 0.30639 0.01551 0.00650 -0.01255 + 3558 CB . PHE B 150 ? 0.25992 0.24682 0.32582 0.01741 -0.00451 -0.01497 + 3559 CG . PHE B 150 ? 0.27837 0.25277 0.33363 0.01092 -0.01421 -0.00421 + 3560 CD1 . PHE B 150 ? 0.27266 0.24329 0.30672 0.00150 -0.01080 0.00391 + 3561 CD2 . PHE B 150 ? 0.31698 0.28421 0.38379 0.01341 -0.02700 -0.00320 + 3562 CE1 . PHE B 150 ? 0.37182 0.33185 0.39311 -0.00698 -0.01859 0.01295 + 3563 CE2 . PHE B 150 ? 0.37956 0.33344 0.43307 0.00541 -0.03695 0.00754 + 3564 CZ . PHE B 150 ? 0.33334 0.28363 0.36241 -0.00565 -0.03205 0.01569 + 3565 N . ASN B 151 ? 0.24401 0.26137 0.33955 0.02619 0.00470 -0.02977 + 3566 CA . ASN B 151 ? 0.28437 0.30709 0.39681 0.02942 -0.00115 -0.03282 + 3567 C . ASN B 151 ? 0.32892 0.34290 0.46273 0.03627 -0.01606 -0.03803 + 3568 O . ASN B 151 ? 0.30536 0.31188 0.44210 0.03892 -0.01945 -0.04155 + 3569 CB . ASN B 151 ? 0.23571 0.28015 0.35869 0.03032 0.01073 -0.04330 + 3570 CG . ASN B 151 ? 0.31046 0.35957 0.41306 0.02325 0.02093 -0.03674 + 3571 OD1 . ASN B 151 ? 0.32391 0.37298 0.42310 0.02071 0.01887 -0.03114 + 3572 ND2 . ASN B 151 ? 0.31129 0.36290 0.40039 0.02002 0.03041 -0.03749 + 3573 N . ILE B 152 ? 0.31642 0.32995 0.46599 0.03929 -0.02672 -0.03865 + 3574 CA . ILE B 152 ? 0.43045 0.43425 0.60412 0.04689 -0.04456 -0.04420 + 3575 C . ILE B 152 ? 0.36116 0.38452 0.56662 0.05418 -0.04499 -0.05808 + 3576 O . ILE B 152 ? 0.42437 0.45673 0.62843 0.05100 -0.04176 -0.05491 + 3577 CB . ILE B 152 ? 0.43834 0.41574 0.59924 0.04200 -0.06383 -0.02908 + 3578 CG1 . ILE B 152 ? 0.31387 0.27550 0.44385 0.03272 -0.06171 -0.01704 + 3579 CG2 . ILE B 152 ? 0.34451 0.30830 0.53129 0.05014 -0.08605 -0.03448 + 3580 CD1 . ILE B 152 ? 0.46409 0.39956 0.57731 0.02431 -0.07987 -0.00248 + 3581 N . ASP B 153 ? 0.51001 0.54108 0.74524 0.06368 -0.04877 -0.07472 + 3582 CA . ASP B 153 ? 0.51783 0.57001 0.79041 0.07172 -0.05048 -0.09208 + 3583 C . ASP B 153 ? 0.55833 0.59362 0.85824 0.08187 -0.07560 -0.09686 + 3584 O . ASP B 153 ? 0.57852 0.61311 0.89709 0.08967 -0.07948 -0.11006 + 3585 CB . ASP B 153 ? 0.59835 0.67890 0.88429 0.07326 -0.03086 -0.11160 + 3586 CG . ASP B 153 ? 0.84059 0.92922 1.09363 0.06210 -0.00990 -0.10429 + 3587 OD1 . ASP B 153 ? 0.72281 0.79570 0.94973 0.05808 -0.00775 -0.09387 + 3588 OD2 . ASP B 153 ? 0.93478 1.04485 1.18854 0.05688 0.00317 -0.10899 + 3589 N . TYR B 154 ? 0.59790 0.61798 0.89941 0.08133 -0.09399 -0.08607 + 3590 CA . TYR B 154 ? 0.58845 0.58347 0.90789 0.08821 -0.12315 -0.08462 + 3591 C . TYR B 154 ? 0.61358 0.57835 0.90878 0.08415 -0.13269 -0.07296 + 3592 O . TYR B 154 ? 0.63303 0.57513 0.89353 0.07268 -0.13856 -0.05231 + 3593 CB . TYR B 154 ? 0.53465 0.54635 0.90569 0.10349 -0.13112 -0.10986 + 3594 CG . TYR B 154 ? 0.61360 0.59992 1.00837 0.11150 -0.16518 -0.10856 + 3595 CD1 . TYR B 154 ? 0.75578 0.71426 1.12793 0.10332 -0.18411 -0.08645 + 3596 CD2 . TYR B 154 ? 0.72805 0.71681 1.16604 0.12601 -0.17935 -0.12964 + 3597 CE1 . TYR B 154 ? 0.75001 0.68158 1.14091 0.10898 -0.21808 -0.08357 + 3598 CE2 . TYR B 154 ? 0.60350 0.56604 1.05105 0.12694 -0.20926 -0.12635 + 3599 CZ . TYR B 154 ? 0.68568 0.61899 1.11208 0.11965 -0.22994 -0.10327 + 3600 OH . TYR B 154 ? 0.72350 0.62951 1.15661 0.11828 -0.26017 -0.09982 + 3601 N . ASP B 155 ? 0.48404 0.44909 0.79694 0.09236 -0.13393 -0.08688 + 3602 CA . ASP B 155 ? 0.60968 0.54547 0.90292 0.08876 -0.14500 -0.07720 + 3603 C . ASP B 155 ? 0.43552 0.38247 0.71322 0.08602 -0.12285 -0.08189 + 3604 O . ASP B 155 ? 0.49481 0.42074 0.75924 0.08356 -0.13031 -0.07655 + 3605 CB . ASP B 155 ? 0.56452 0.48076 0.89027 0.10050 -0.17328 -0.08695 + 3606 CG . ASP B 155 ? 0.53125 0.47466 0.90230 0.11604 -0.16655 -0.11650 + 3607 OD1 . ASP B 155 ? 0.57179 0.54990 0.94784 0.11603 -0.13997 -0.12876 + 3608 OD2 . ASP B 155 ? 0.51935 0.44951 0.91880 0.12626 -0.18786 -0.12773 + 3609 N . CYS B 156 ? 0.44031 0.41810 0.71773 0.08510 -0.09720 -0.09092 + 3610 CA . CYS B 156 ? 0.49797 0.48671 0.76131 0.08213 -0.07727 -0.09608 + 3611 C . CYS B 156 ? 0.39053 0.38160 0.61574 0.06946 -0.06103 -0.07966 + 3612 O . CYS B 156 ? 0.39458 0.40096 0.61577 0.06594 -0.05101 -0.07735 + 3613 CB . CYS B 156 ? 0.45976 0.48079 0.75087 0.08916 -0.06147 -0.12051 + 3614 SG . CYS B 156 ? 0.45650 0.48943 0.73008 0.08452 -0.03911 -0.12812 + 3615 N . VAL B 157 ? 0.33943 0.31573 0.53861 0.06283 -0.05913 -0.06941 + 3616 CA . VAL B 157 ? 0.36068 0.33852 0.52682 0.05185 -0.04550 -0.05568 + 3617 C . VAL B 157 ? 0.39805 0.39562 0.55981 0.05120 -0.02509 -0.06491 + 3618 O . VAL B 157 ? 0.29292 0.28877 0.45750 0.05356 -0.02343 -0.07246 + 3619 CB . VAL B 157 ? 0.31781 0.27096 0.45920 0.04355 -0.05478 -0.04030 + 3620 CG1 . VAL B 157 ? 0.29515 0.25334 0.40738 0.03320 -0.04055 -0.02918 + 3621 CG2 . VAL B 157 ? 0.32713 0.25731 0.46966 0.04170 -0.07734 -0.03063 + 3622 N . SER B 158 ? 0.26525 0.27958 0.41836 0.04698 -0.01086 -0.06378 + 3623 CA . SER B 158 ? 0.25523 0.28520 0.39893 0.04358 0.00669 -0.06982 + 3624 C . SER B 158 ? 0.25201 0.27357 0.36636 0.03552 0.01156 -0.05562 + 3625 O . SER B 158 ? 0.28035 0.30311 0.38223 0.03086 0.01443 -0.04657 + 3626 CB . SER B 158 ? 0.27105 0.32335 0.42309 0.04250 0.01774 -0.07793 + 3627 OG . SER B 158 ? 0.37599 0.44195 0.55822 0.04961 0.01648 -0.09566 + 3628 N . PHE B 159 ? 0.30823 0.32187 0.41341 0.03414 0.01199 -0.05489 + 3629 CA . PHE B 159 ? 0.25031 0.25943 0.33210 0.02718 0.01706 -0.04453 + 3630 C . PHE B 159 ? 0.25709 0.28009 0.33030 0.02405 0.03037 -0.04820 + 3631 O . PHE B 159 ? 0.28964 0.32171 0.36886 0.02512 0.03641 -0.05914 + 3632 CB . PHE B 159 ? 0.25844 0.25484 0.33462 0.02606 0.01199 -0.04270 + 3633 CG . PHE B 159 ? 0.27712 0.25571 0.35499 0.02550 -0.00277 -0.03585 + 3634 CD1 . PHE B 159 ? 0.27364 0.24438 0.33631 0.01815 -0.00633 -0.02320 + 3635 CD2 . PHE B 159 ? 0.28370 0.25264 0.37778 0.03135 -0.01399 -0.04262 + 3636 CE1 . PHE B 159 ? 0.28993 0.24246 0.34967 0.01441 -0.02079 -0.01570 + 3637 CE2 . PHE B 159 ? 0.30008 0.24858 0.39327 0.02930 -0.03060 -0.03478 + 3638 CZ . PHE B 159 ? 0.30404 0.24381 0.37812 0.01969 -0.03399 -0.02044 + 3639 N . CYS B 160 ? 0.23953 0.26340 0.29805 0.01930 0.03411 -0.03958 + 3640 CA . CYS B 160 ? 0.23134 0.26439 0.28004 0.01533 0.04334 -0.04121 + 3641 C . CYS B 160 ? 0.24577 0.27380 0.27782 0.01128 0.04445 -0.03347 + 3642 O . CYS B 160 ? 0.27383 0.30527 0.29650 0.00771 0.04914 -0.03453 + 3643 CB . CYS B 160 ? 0.22774 0.26967 0.27956 0.01414 0.04623 -0.04151 + 3644 SG . CYS B 160 ? 0.33363 0.36873 0.38180 0.01386 0.04014 -0.03051 + 3645 N . TYR B 161 ? 0.22862 0.24901 0.25694 0.01083 0.03974 -0.02656 + 3646 CA . TYR B 161 ? 0.22597 0.24521 0.24337 0.00775 0.04091 -0.02172 + 3647 C . TYR B 161 ? 0.22898 0.24244 0.24471 0.00603 0.03741 -0.01894 + 3648 O . TYR B 161 ? 0.23402 0.24149 0.25298 0.00550 0.03246 -0.01677 + 3649 CB . TYR B 161 ? 0.23705 0.25802 0.25097 0.00658 0.04110 -0.01728 + 3650 CG . TYR B 161 ? 0.26024 0.28152 0.26723 0.00475 0.04161 -0.01509 + 3651 CD1 . TYR B 161 ? 0.31773 0.33997 0.31980 0.00450 0.04250 -0.01611 + 3652 CD2 . TYR B 161 ? 0.22084 0.24158 0.22668 0.00246 0.04040 -0.01288 + 3653 CE1 . TYR B 161 ? 0.22008 0.24231 0.22008 0.00447 0.04072 -0.01585 + 3654 CE2 . TYR B 161 ? 0.21921 0.24367 0.22329 0.00156 0.04132 -0.01410 + 3655 CZ . TYR B 161 ? 0.21826 0.24326 0.22137 0.00381 0.04077 -0.01602 + 3656 OH . TYR B 161 ? 0.21793 0.24623 0.22337 0.00452 0.03947 -0.01886 + 3657 N . MET B 162 ? 0.22803 0.24270 0.23857 0.00421 0.03883 -0.01895 + 3658 CA . MET B 162 ? 0.27939 0.29240 0.28800 0.00060 0.03697 -0.01666 + 3659 C . MET B 162 ? 0.23736 0.25688 0.24390 -0.00045 0.03908 -0.01715 + 3660 O . MET B 162 ? 0.22448 0.24538 0.22997 0.00170 0.03945 -0.01921 + 3661 CB . MET B 162 ? 0.23569 0.24417 0.24516 0.00003 0.03495 -0.01882 + 3662 CG . MET B 162 ? 0.23900 0.24750 0.24596 -0.00553 0.03359 -0.01680 + 3663 SD . MET B 162 ? 0.32450 0.32514 0.33177 -0.00691 0.02974 -0.01862 + 3664 CE . MET B 162 ? 0.25856 0.24615 0.26736 -0.00782 0.02235 -0.01550 + 3665 N . HIS B 163 ? 0.25812 0.28142 0.26416 -0.00448 0.03968 -0.01601 + 3666 CA . HIS B 163 ? 0.27458 0.30617 0.28302 -0.00423 0.04150 -0.01918 + 3667 C . HIS B 163 ? 0.27250 0.30913 0.28555 -0.00490 0.04088 -0.02311 + 3668 O . HIS B 163 ? 0.22662 0.26300 0.23919 -0.00929 0.04075 -0.02265 + 3669 CB . HIS B 163 ? 0.22435 0.26102 0.23110 -0.00926 0.04388 -0.01900 + 3670 CG . HIS B 163 ? 0.23626 0.28322 0.24885 -0.00807 0.04596 -0.02527 + 3671 ND1 . HIS B 163 ? 0.23033 0.27614 0.24613 -0.00157 0.04373 -0.02724 + 3672 CD2 . HIS B 163 ? 0.24163 0.30060 0.25883 -0.01277 0.04944 -0.03136 + 3673 CE1 . HIS B 163 ? 0.23125 0.28640 0.25510 -0.00061 0.04436 -0.03452 + 3674 NE2 . HIS B 163 ? 0.26158 0.32682 0.28762 -0.00715 0.04883 -0.03820 + 3675 N . HIS B 164 ? 0.24027 0.28037 0.25820 -0.00081 0.03892 -0.02688 + 3676 CA . HIS B 164 ? 0.22137 0.26586 0.24623 -0.00005 0.03596 -0.03121 + 3677 C . HIS B 164 ? 0.23211 0.28669 0.26876 0.00259 0.03436 -0.03834 + 3678 O . HIS B 164 ? 0.28028 0.34530 0.32725 0.00104 0.03440 -0.04427 + 3679 CB . HIS B 164 ? 0.22506 0.25994 0.24486 0.00272 0.03095 -0.02930 + 3680 CG . HIS B 164 ? 0.23628 0.26519 0.24983 0.00024 0.03210 -0.02687 + 3681 ND1 . HIS B 164 ? 0.29174 0.31551 0.29992 -0.00020 0.03501 -0.02409 + 3682 CD2 . HIS B 164 ? 0.23215 0.25925 0.24551 -0.00144 0.02985 -0.02795 + 3683 CE1 . HIS B 164 ? 0.23297 0.25199 0.23883 -0.00148 0.03453 -0.02449 + 3684 NE2 . HIS B 164 ? 0.29275 0.31320 0.30025 -0.00271 0.03175 -0.02633 + 3685 N . MET B 165 ? 0.21937 0.27162 0.25654 0.00665 0.03233 -0.03911 + 3686 CA . MET B 165 ? 0.22009 0.27979 0.27143 0.01114 0.02798 -0.04766 + 3687 C . MET B 165 ? 0.25978 0.31838 0.31114 0.01385 0.02796 -0.04928 + 3688 O . MET B 165 ? 0.25320 0.30295 0.29241 0.01279 0.02950 -0.04232 + 3689 CB . MET B 165 ? 0.25820 0.30939 0.31273 0.01570 0.01701 -0.04777 + 3690 CG . MET B 165 ? 0.30854 0.34317 0.35011 0.01719 0.01086 -0.04084 + 3691 SD . MET B 165 ? 0.61157 0.63219 0.65078 0.01885 -0.00418 -0.03898 + 3692 CE . MET B 165 ? 0.36835 0.39044 0.40132 0.01393 0.00028 -0.03621 + 3693 N . VAL B 166 ? 0.26447 0.33309 0.33166 0.01763 0.02575 -0.05993 + 3694 CA . VAL B 166 ? 0.31715 0.38340 0.38757 0.02190 0.02278 -0.06383 + 3695 C . VAL B 166 ? 0.30620 0.36373 0.38705 0.02977 0.00851 -0.06756 + 3696 O . VAL B 166 ? 0.27386 0.33538 0.36721 0.03242 0.00260 -0.07254 + 3697 CB . VAL B 166 ? 0.24941 0.33424 0.33038 0.01953 0.03131 -0.07543 + 3698 CG1 . VAL B 166 ? 0.25603 0.35915 0.35892 0.02099 0.03144 -0.08920 + 3699 CG2 . VAL B 166 ? 0.26289 0.34402 0.34601 0.02388 0.02837 -0.07982 + 3700 N . LEU B 167 ? 0.33383 0.37770 0.40877 0.03275 0.00138 -0.06445 + 3701 CA . LEU B 167 ? 0.30324 0.33267 0.38366 0.03876 -0.01538 -0.06559 + 3702 C . LEU B 167 ? 0.36427 0.40051 0.46588 0.04631 -0.02068 -0.07985 + 3703 O . LEU B 167 ? 0.37603 0.42712 0.48327 0.04545 -0.00969 -0.08763 + 3704 CB . LEU B 167 ? 0.42722 0.43520 0.48513 0.03503 -0.02106 -0.05249 + 3705 CG . LEU B 167 ? 0.36482 0.36734 0.40306 0.02751 -0.01547 -0.04092 + 3706 CD1 . LEU B 167 ? 0.46948 0.45279 0.48807 0.02271 -0.02273 -0.03097 + 3707 CD2 . LEU B 167 ? 0.33367 0.33814 0.37624 0.02732 -0.01877 -0.04175 + 3708 N . PRO B 168 ? 0.31469 0.33995 0.42904 0.05355 -0.03855 -0.08461 + 3709 CA . PRO B 168 ? 0.38223 0.41365 0.52081 0.06247 -0.04539 -0.10080 + 3710 C . PRO B 168 ? 0.38449 0.41067 0.51400 0.06177 -0.04168 -0.10025 + 3711 O . PRO B 168 ? 0.38086 0.42184 0.52812 0.06611 -0.03727 -0.11570 + 3712 CB . PRO B 168 ? 0.35108 0.36232 0.49870 0.06936 -0.06990 -0.10093 + 3713 CG . PRO B 168 ? 0.30942 0.31713 0.44752 0.06446 -0.07137 -0.09136 + 3714 CD . PRO B 168 ? 0.34150 0.34991 0.45161 0.05389 -0.05413 -0.07756 + 3715 N . THR B 169 ? 0.37300 0.38016 0.47575 0.05562 -0.04266 -0.08403 + 3716 CA . THR B 169 ? 0.42203 0.42417 0.51478 0.05382 -0.03895 -0.08220 + 3717 C . THR B 169 ? 0.42072 0.44274 0.50947 0.04842 -0.01864 -0.08445 + 3718 O . THR B 169 ? 0.38100 0.40081 0.46215 0.04649 -0.01480 -0.08386 + 3719 CB . THR B 169 ? 0.35269 0.33133 0.41864 0.04709 -0.04519 -0.06461 + 3720 OG1 . THR B 169 ? 0.48061 0.45967 0.53204 0.04020 -0.03885 -0.05364 + 3721 CG2 . THR B 169 ? 0.31054 0.26440 0.37663 0.05050 -0.06813 -0.06277 + 3722 N . GLY B 170 ? 0.41636 0.45572 0.50838 0.04483 -0.00697 -0.08627 + 3723 CA . GLY B 170 ? 0.33081 0.38519 0.41536 0.03741 0.00976 -0.08626 + 3724 C . GLY B 170 ? 0.39251 0.43849 0.45407 0.02991 0.01573 -0.06980 + 3725 O . GLY B 170 ? 0.47371 0.52892 0.52794 0.02322 0.02702 -0.06806 + 3726 N . VAL B 171 ? 0.35017 0.37902 0.40033 0.03000 0.00785 -0.05848 + 3727 CA . VAL B 171 ? 0.31827 0.34185 0.35091 0.02369 0.01347 -0.04570 + 3728 C . VAL B 171 ? 0.30776 0.33757 0.34122 0.02155 0.01773 -0.04389 + 3729 O . VAL B 171 ? 0.33055 0.36808 0.37691 0.02435 0.01591 -0.05140 + 3730 CB . VAL B 171 ? 0.35321 0.35891 0.37285 0.02237 0.00499 -0.03637 + 3731 CG1 . VAL B 171 ? 0.30618 0.30460 0.32386 0.02345 0.00043 -0.03748 + 3732 CG2 . VAL B 171 ? 0.41143 0.40686 0.43282 0.02461 -0.00690 -0.03593 + 3733 N . HIS B 172 ? 0.35283 0.37985 0.37440 0.01685 0.02283 -0.03504 + 3734 CA . HIS B 172 ? 0.32615 0.35839 0.34781 0.01436 0.02735 -0.03359 + 3735 C . HIS B 172 ? 0.30595 0.32852 0.31786 0.01278 0.02480 -0.02654 + 3736 O . HIS B 172 ? 0.26908 0.28362 0.27182 0.01116 0.02299 -0.02163 + 3737 CB . HIS B 172 ? 0.24722 0.28653 0.26563 0.00946 0.03601 -0.03195 + 3738 CG . HIS B 172 ? 0.30738 0.35778 0.33191 0.00764 0.04018 -0.03953 + 3739 ND1 . HIS B 172 ? 0.28347 0.33382 0.30459 0.00652 0.04171 -0.04042 + 3740 CD2 . HIS B 172 ? 0.29554 0.35904 0.32927 0.00555 0.04378 -0.04787 + 3741 CE1 . HIS B 172 ? 0.27419 0.33699 0.30098 0.00347 0.04658 -0.04938 + 3742 NE2 . HIS B 172 ? 0.41053 0.48257 0.44556 0.00250 0.04838 -0.05440 + 3743 N . ALA B 173 ? 0.22618 0.25076 0.23980 0.01206 0.02523 -0.02698 + 3744 CA . ALA B 173 ? 0.23070 0.24765 0.23509 0.00970 0.02348 -0.02253 + 3745 C . ALA B 173 ? 0.26563 0.28723 0.27109 0.00785 0.02873 -0.02259 + 3746 O . ALA B 173 ? 0.22302 0.25206 0.23644 0.00798 0.03052 -0.02599 + 3747 CB . ALA B 173 ? 0.27064 0.27945 0.27398 0.01065 0.01327 -0.02312 + 3748 N . GLY B 174 ? 0.23074 0.24842 0.22856 0.00540 0.03111 -0.01982 + 3749 CA . GLY B 174 ? 0.25390 0.27345 0.25308 0.00424 0.03451 -0.02048 + 3750 C . GLY B 174 ? 0.25617 0.27160 0.24794 0.00198 0.03571 -0.02055 + 3751 O . GLY B 174 ? 0.29341 0.30470 0.27664 -0.00061 0.03375 -0.01966 + 3752 N . THR B 175 ? 0.23198 0.24828 0.22647 0.00192 0.03860 -0.02226 + 3753 CA . THR B 175 ? 0.27215 0.28692 0.26225 -0.00005 0.04079 -0.02554 + 3754 C . THR B 175 ? 0.23609 0.25386 0.23290 0.00174 0.04451 -0.02828 + 3755 O . THR B 175 ? 0.23124 0.24948 0.23483 0.00412 0.04365 -0.02605 + 3756 CB . THR B 175 ? 0.24204 0.25413 0.23182 -0.00083 0.03898 -0.02762 + 3757 OG1 . THR B 175 ? 0.23867 0.25083 0.23651 0.00102 0.03889 -0.02761 + 3758 CG2 . THR B 175 ? 0.24364 0.25403 0.23135 -0.00159 0.03365 -0.02566 + 3759 N . ASP B 176 ? 0.26469 0.28483 0.25994 -0.00006 0.04809 -0.03406 + 3760 CA . ASP B 176 ? 0.27613 0.29976 0.28300 0.00319 0.05011 -0.03996 + 3761 C . ASP B 176 ? 0.30342 0.32129 0.31570 0.00576 0.04662 -0.04194 + 3762 O . ASP B 176 ? 0.27688 0.29014 0.28307 0.00396 0.04428 -0.03917 + 3763 CB . ASP B 176 ? 0.28947 0.32126 0.29556 -0.00012 0.05643 -0.04862 + 3764 CG . ASP B 176 ? 0.35883 0.38927 0.35232 -0.00607 0.05868 -0.05246 + 3765 OD1 . ASP B 176 ? 0.34663 0.37118 0.33996 -0.00459 0.05573 -0.05309 + 3766 OD2 . ASP B 176 ? 0.38660 0.42147 0.36884 -0.01373 0.06311 -0.05480 + 3767 N . LEU B 177 ? 0.24639 0.26395 0.27131 0.00990 0.04499 -0.04718 + 3768 CA . LEU B 177 ? 0.26931 0.27798 0.29849 0.01173 0.03932 -0.04790 + 3769 C . LEU B 177 ? 0.31279 0.32099 0.33854 0.01032 0.04160 -0.05545 + 3770 O . LEU B 177 ? 0.32550 0.32542 0.35438 0.01152 0.03654 -0.05682 + 3771 CB . LEU B 177 ? 0.27395 0.27832 0.31827 0.01692 0.03309 -0.05078 + 3772 CG . LEU B 177 ? 0.28388 0.27973 0.32679 0.01571 0.02575 -0.04023 + 3773 CD1 . LEU B 177 ? 0.25962 0.24676 0.29302 0.01081 0.02207 -0.03389 + 3774 CD2 . LEU B 177 ? 0.27900 0.28165 0.31614 0.01364 0.02978 -0.03420 + 3775 N . GLU B 178 ? 0.30629 0.32173 0.32364 0.00636 0.04831 -0.05995 + 3776 CA . GLU B 178 ? 0.34762 0.36153 0.35659 0.00258 0.05020 -0.06557 + 3777 C . GLU B 178 ? 0.28777 0.29679 0.28185 -0.00238 0.04774 -0.05716 + 3778 O . GLU B 178 ? 0.37613 0.38232 0.36100 -0.00655 0.04779 -0.06017 + 3779 CB . GLU B 178 ? 0.32762 0.35197 0.33374 -0.00157 0.05858 -0.07667 + 3780 CG . GLU B 178 ? 0.43114 0.46391 0.45699 0.00413 0.06117 -0.08860 + 3781 CD . GLU B 178 ? 0.60344 0.64932 0.62827 -0.00118 0.07091 -0.10387 + 3782 OE1 . GLU B 178 ? 0.67436 0.72766 0.68466 -0.01036 0.07753 -0.10282 + 3783 OE2 . GLU B 178 ? 0.74884 0.79730 0.78679 0.00287 0.07164 -0.11756 + 3784 N . GLY B 179 ? 0.30048 0.30878 0.29329 -0.00192 0.04497 -0.04786 + 3785 CA . GLY B 179 ? 0.29523 0.30019 0.27997 -0.00474 0.04093 -0.04168 + 3786 C . GLY B 179 ? 0.29188 0.29702 0.26460 -0.00929 0.04063 -0.03907 + 3787 O . GLY B 179 ? 0.28187 0.28330 0.25023 -0.01070 0.03492 -0.03473 + 3788 N . ASN B 180 ? 0.29957 0.30857 0.26731 -0.01229 0.04546 -0.04188 + 3789 CA . ASN B 180 ? 0.30332 0.30966 0.25632 -0.01901 0.04369 -0.03821 + 3790 C . ASN B 180 ? 0.29364 0.30031 0.25117 -0.01567 0.04104 -0.03192 + 3791 O . ASN B 180 ? 0.26160 0.27425 0.22798 -0.01232 0.04529 -0.03290 + 3792 CB . ASN B 180 ? 0.35452 0.36612 0.29781 -0.02685 0.05094 -0.04469 + 3793 CG . ASN B 180 ? 0.38090 0.39312 0.31885 -0.03103 0.05438 -0.05306 + 3794 OD1 . ASN B 180 ? 0.42645 0.44752 0.37336 -0.02960 0.06178 -0.06336 + 3795 ND2 . ASN B 180 ? 0.31105 0.31391 0.23582 -0.03588 0.04818 -0.04972 + 3796 N . PHE B 181 ? 0.27292 0.27282 0.22554 -0.01632 0.03303 -0.02635 + 3797 CA . PHE B 181 ? 0.30553 0.30499 0.26230 -0.01322 0.02977 -0.02199 + 3798 C . PHE B 181 ? 0.29500 0.29485 0.24283 -0.01849 0.03282 -0.02092 + 3799 O . PHE B 181 ? 0.31194 0.30957 0.24507 -0.02744 0.03431 -0.02195 + 3800 CB . PHE B 181 ? 0.27321 0.26464 0.22817 -0.01270 0.01871 -0.01852 + 3801 CG . PHE B 181 ? 0.31537 0.31200 0.28668 -0.00559 0.01664 -0.02012 + 3802 CD1 . PHE B 181 ? 0.25287 0.25457 0.23514 -0.00057 0.01689 -0.02030 + 3803 CD2 . PHE B 181 ? 0.28615 0.28375 0.26128 -0.00531 0.01503 -0.02227 + 3804 CE1 . PHE B 181 ? 0.33054 0.34002 0.32708 0.00358 0.01673 -0.02349 + 3805 CE2 . PHE B 181 ? 0.28497 0.28990 0.27502 -0.00095 0.01422 -0.02459 + 3806 CZ . PHE B 181 ? 0.28694 0.29873 0.28760 0.00297 0.01563 -0.02565 + 3807 N . TYR B 182 ? 0.33121 0.33462 0.28699 -0.01437 0.03415 -0.01921 + 3808 CA . TYR B 182 ? 0.30009 0.30164 0.24727 -0.01950 0.03388 -0.01647 + 3809 C . TYR B 182 ? 0.35995 0.34891 0.29890 -0.02113 0.02230 -0.01112 + 3810 O . TYR B 182 ? 0.39605 0.38353 0.34574 -0.01376 0.01685 -0.01077 + 3811 CB . TYR B 182 ? 0.33403 0.34280 0.29279 -0.01448 0.03817 -0.01656 + 3812 CG . TYR B 182 ? 0.27698 0.29618 0.24586 -0.01246 0.04642 -0.02189 + 3813 CD1 . TYR B 182 ? 0.29489 0.32157 0.26211 -0.01770 0.05244 -0.02577 + 3814 CD2 . TYR B 182 ? 0.27921 0.30071 0.26030 -0.00586 0.04709 -0.02367 + 3815 CE1 . TYR B 182 ? 0.32105 0.35783 0.30217 -0.01428 0.05817 -0.03266 + 3816 CE2 . TYR B 182 ? 0.24073 0.26853 0.23247 -0.00327 0.05124 -0.02856 + 3817 CZ . TYR B 182 ? 0.32825 0.36398 0.32183 -0.00639 0.05638 -0.03373 + 3818 OH . TYR B 182 ? 0.29019 0.33281 0.29886 -0.00229 0.05883 -0.04058 + 3819 N . GLY B 183 ? 0.37925 0.35906 0.29945 -0.03153 0.01779 -0.00777 + 3820 CA . GLY B 183 ? 0.39512 0.35884 0.30641 -0.03381 0.00331 -0.00214 + 3821 C . GLY B 183 ? 0.38654 0.34078 0.29273 -0.03508 -0.00622 -0.00133 + 3822 O . GLY B 183 ? 0.39370 0.35337 0.29896 -0.03652 -0.00049 -0.00471 + 3823 N . PRO B 184 ? 0.44930 0.38839 0.35345 -0.03414 -0.02240 0.00262 + 3824 CA . PRO B 184 ? 0.41218 0.33945 0.30991 -0.03680 -0.03487 0.00431 + 3825 C . PRO B 184 ? 0.39087 0.32575 0.31272 -0.02418 -0.03748 -0.00115 + 3826 O . PRO B 184 ? 0.48645 0.41111 0.40967 -0.02338 -0.05181 -0.00037 + 3827 CB . PRO B 184 ? 0.40025 0.30534 0.28489 -0.04235 -0.05391 0.01126 + 3828 CG . PRO B 184 ? 0.43764 0.34707 0.33818 -0.03310 -0.05306 0.00939 + 3829 CD . PRO B 184 ? 0.37643 0.30603 0.28238 -0.03182 -0.03209 0.00575 + 3830 N . PHE B 185 ? 0.35684 0.30937 0.29729 -0.01556 -0.02467 -0.00670 + 3831 CA . PHE B 185 ? 0.38121 0.34329 0.34485 -0.00536 -0.02610 -0.01257 + 3832 C . PHE B 185 ? 0.33089 0.29824 0.29609 -0.00641 -0.02261 -0.01482 + 3833 O . PHE B 185 ? 0.29826 0.26735 0.25178 -0.01213 -0.01365 -0.01401 + 3834 CB . PHE B 185 ? 0.29118 0.26810 0.27009 0.00133 -0.01489 -0.01667 + 3835 CG . PHE B 185 ? 0.34477 0.31700 0.32056 0.00159 -0.01661 -0.01454 + 3836 CD1 . PHE B 185 ? 0.33192 0.29550 0.31437 0.00573 -0.02997 -0.01577 + 3837 CD2 . PHE B 185 ? 0.32672 0.30255 0.29415 -0.00216 -0.00623 -0.01198 + 3838 CE1 . PHE B 185 ? 0.38780 0.34519 0.36649 0.00559 -0.03259 -0.01379 + 3839 CE2 . PHE B 185 ? 0.38764 0.35893 0.35172 -0.00269 -0.00824 -0.00976 + 3840 CZ . PHE B 185 ? 0.37639 0.33777 0.34493 0.00087 -0.02127 -0.01029 + 3841 N . VAL B 186 ? 0.29580 0.26648 0.27726 -0.00076 -0.03014 -0.01893 + 3842 CA . VAL B 186 ? 0.29301 0.26929 0.27879 -0.00135 -0.02820 -0.02149 + 3843 C . VAL B 186 ? 0.34451 0.33836 0.35470 0.00582 -0.02294 -0.02866 + 3844 O . VAL B 186 ? 0.29334 0.29332 0.31897 0.01172 -0.02562 -0.03313 + 3845 CB . VAL B 186 ? 0.34887 0.31163 0.32854 -0.00460 -0.04447 -0.01938 + 3846 CG1 . VAL B 186 ? 0.37416 0.31919 0.32461 -0.01557 -0.04899 -0.01194 + 3847 CG2 . VAL B 186 ? 0.31637 0.27690 0.31494 0.00290 -0.05993 -0.02288 + 3848 N . ASP B 187 ? 0.28485 0.28694 0.29780 0.00412 -0.01538 -0.03049 + 3849 CA . ASP B 187 ? 0.26970 0.28889 0.30190 0.00714 -0.00924 -0.03672 + 3850 C . ASP B 187 ? 0.33676 0.36128 0.38589 0.00978 -0.01946 -0.04248 + 3851 O . ASP B 187 ? 0.32140 0.35014 0.37378 0.00710 -0.01937 -0.04394 + 3852 CB . ASP B 187 ? 0.32308 0.34660 0.34988 0.00295 0.00180 -0.03542 + 3853 CG . ASP B 187 ? 0.37855 0.39179 0.39144 -0.00146 -0.00016 -0.03243 + 3854 OD1 . ASP B 187 ? 0.42349 0.42571 0.42678 -0.00308 -0.00896 -0.03020 + 3855 OD2 . ASP B 187 ? 0.34815 0.36320 0.35863 -0.00416 0.00639 -0.03246 + 3856 N . ARG B 188 ? 0.33734 0.36167 0.39925 0.01550 -0.02943 -0.04662 + 3857 CA . ARG B 188 ? 0.28391 0.31460 0.36803 0.02019 -0.04149 -0.05449 + 3858 C . ARG B 188 ? 0.43813 0.47933 0.54380 0.02773 -0.04356 -0.06388 + 3859 O . ARG B 188 ? 0.40810 0.44043 0.50549 0.02943 -0.04398 -0.06079 + 3860 CB . ARG B 188 ? 0.37725 0.38728 0.45135 0.01919 -0.05980 -0.04901 + 3861 CG . ARG B 188 ? 0.53582 0.54914 0.63563 0.02588 -0.07695 -0.05732 + 3862 CD . ARG B 188 ? 0.50089 0.49077 0.58733 0.02274 -0.09711 -0.05014 + 3863 NE . ARG B 188 ? 0.59740 0.56686 0.67730 0.02484 -0.11346 -0.04614 + 3864 CZ . ARG B 188 ? 0.72566 0.67163 0.77310 0.01630 -0.11804 -0.03409 + 3865 NH1 . ARG B 188 ? 0.62396 0.56522 0.64430 0.00602 -0.10724 -0.02648 + 3866 NH2 . ARG B 188 ? 0.74511 0.67217 0.78742 0.01733 -0.13407 -0.03052 + 3867 N . GLN B 189 ? 0.35552 0.41693 0.48960 0.03173 -0.04434 -0.07658 + 3868 CA . GLN B 189 ? 0.35794 0.43363 0.51550 0.03869 -0.04412 -0.08913 + 3869 C . GLN B 189 ? 0.40183 0.46234 0.56988 0.04743 -0.06528 -0.09174 + 3870 O . GLN B 189 ? 0.51824 0.58506 0.71242 0.05372 -0.07863 -0.10196 + 3871 CB . GLN B 189 ? 0.32966 0.43567 0.51581 0.03866 -0.03659 -0.10447 + 3872 CG . GLN B 189 ? 0.44577 0.57115 0.65789 0.04480 -0.03371 -0.12092 + 3873 CD . GLN B 189 ? 0.54787 0.70695 0.78786 0.04217 -0.02425 -0.13788 + 3874 OE1 . GLN B 189 ? 0.55047 0.72018 0.78136 0.03178 -0.01153 -0.13471 + 3875 NE2 . GLN B 189 ? 0.41072 0.58709 0.68567 0.05097 -0.03094 -0.15693 + 3876 N . THR B 190 ? 0.42689 0.46639 0.57501 0.04735 -0.06991 -0.08248 + 3877 CA . THR B 190 ? 0.45545 0.47788 0.61105 0.05455 -0.09031 -0.08430 + 3878 C . THR B 190 ? 0.44688 0.46359 0.59158 0.05492 -0.08418 -0.08180 + 3879 O . THR B 190 ? 0.45571 0.47650 0.58185 0.04856 -0.06666 -0.07527 + 3880 CB . THR B 190 ? 0.46002 0.45234 0.59436 0.05041 -0.10987 -0.07118 + 3881 OG1 . THR B 190 ? 0.51775 0.49642 0.61561 0.03990 -0.10009 -0.05621 + 3882 CG2 . THR B 190 ? 0.52886 0.52455 0.67276 0.04968 -0.11803 -0.07304 + 3883 N . ALA B 191 ? 0.46261 0.46878 0.62013 0.06270 -0.10038 -0.08740 + 3884 CA . ALA B 191 ? 0.45253 0.44860 0.59849 0.06289 -0.09862 -0.08416 + 3885 C . ALA B 191 ? 0.45810 0.42460 0.56786 0.05376 -0.10626 -0.06530 + 3886 O . ALA B 191 ? 0.52306 0.46583 0.62663 0.05321 -0.12824 -0.05969 + 3887 CB . ALA B 191 ? 0.40377 0.39803 0.57756 0.07454 -0.11467 -0.09812 + 3888 N . GLN B 192 ? 0.37997 0.34800 0.46584 0.04557 -0.08890 -0.05602 + 3889 CA . GLN B 192 ? 0.34381 0.29049 0.39585 0.03473 -0.09129 -0.04023 + 3890 C . GLN B 192 ? 0.35373 0.29028 0.39293 0.03249 -0.09047 -0.03559 + 3891 O . GLN B 192 ? 0.33557 0.28716 0.38238 0.03555 -0.07649 -0.04076 + 3892 CB . GLN B 192 ? 0.32768 0.28479 0.36457 0.02698 -0.07297 -0.03463 + 3893 CG . GLN B 192 ? 0.42901 0.39628 0.47778 0.02836 -0.07307 -0.03906 + 3894 CD . GLN B 192 ? 0.37372 0.35071 0.40992 0.02174 -0.05574 -0.03502 + 3895 OE1 . GLN B 192 ? 0.41115 0.37837 0.42321 0.01357 -0.05127 -0.02619 + 3896 NE2 . GLN B 192 ? 0.34572 0.34239 0.39897 0.02463 -0.04626 -0.04244 + 3897 N . ALA B 193 ? 0.37668 0.28701 0.39485 0.02567 -0.10614 -0.02548 + 3898 CA . ALA B 193 ? 0.40665 0.30490 0.41051 0.02165 -0.10753 -0.01999 + 3899 C . ALA B 193 ? 0.48157 0.38520 0.46120 0.01049 -0.08897 -0.01121 + 3900 O . ALA B 193 ? 0.42335 0.32871 0.38854 0.00264 -0.08242 -0.00609 + 3901 CB . ALA B 193 ? 0.39491 0.26104 0.38440 0.01666 -0.13369 -0.01223 + 3902 N . ALA B 194 ? 0.38801 0.29495 0.36495 0.01012 -0.08094 -0.01077 + 3903 CA . ALA B 194 ? 0.38649 0.29997 0.34517 0.00073 -0.06466 -0.00425 + 3904 C . ALA B 194 ? 0.47136 0.36561 0.40471 -0.01146 -0.07235 0.00571 + 3905 O . ALA B 194 ? 0.48656 0.38655 0.40405 -0.02130 -0.05997 0.01051 + 3906 CB . ALA B 194 ? 0.44890 0.38202 0.42140 0.00701 -0.04857 -0.01027 + 3907 N . GLY B 195 ? 0.40708 0.27888 0.33685 -0.01176 -0.09301 0.00830 + 3908 CA . GLY B 195 ? 0.49174 0.34286 0.39494 -0.02564 -0.10214 0.01870 + 3909 C . GLY B 195 ? 0.48540 0.34026 0.39043 -0.02468 -0.09586 0.01809 + 3910 O . GLY B 195 ? 0.44200 0.31593 0.36688 -0.01408 -0.08317 0.01001 + 3911 N . THR B 196 ? 0.57334 0.40849 0.45490 -0.03786 -0.10568 0.02738 + 3912 CA . THR B 196 ? 0.53854 0.37374 0.41903 -0.03891 -0.10243 0.02806 + 3913 C . THR B 196 ? 0.50120 0.36449 0.38716 -0.03872 -0.07715 0.02497 + 3914 O . THR B 196 ? 0.43211 0.30697 0.30751 -0.04769 -0.06444 0.02746 + 3915 CB . THR B 196 ? 0.54627 0.35641 0.39614 -0.05732 -0.11588 0.04002 + 3916 OG1 . THR B 196 ? 0.58980 0.37017 0.43236 -0.05881 -0.14241 0.04430 + 3917 CG2 . THR B 196 ? 0.51306 0.31981 0.36333 -0.05752 -0.11631 0.04051 + 3918 N . ASP B 197 ? 0.53647 0.41030 0.43964 -0.02849 -0.07088 0.01866 + 3919 CA . ASP B 197 ? 0.52692 0.42465 0.43687 -0.02737 -0.05030 0.01594 + 3920 C . ASP B 197 ? 0.49601 0.38988 0.39339 -0.03694 -0.04915 0.02132 + 3921 O . ASP B 197 ? 0.58418 0.47638 0.48890 -0.03169 -0.05125 0.01874 + 3922 CB . ASP B 197 ? 0.54361 0.45627 0.47791 -0.01244 -0.04350 0.00590 + 3923 CG . ASP B 197 ? 0.62170 0.55698 0.56220 -0.01167 -0.02454 0.00402 + 3924 OD1 . ASP B 197 ? 0.47993 0.42087 0.41004 -0.02048 -0.01677 0.00867 + 3925 OD2 . ASP B 197 ? 0.68020 0.62734 0.63591 -0.00305 -0.01816 -0.00273 + 3926 N . THR B 198 ? 0.55272 0.44662 0.43087 -0.05220 -0.04510 0.02796 + 3927 CA . THR B 198 ? 0.52065 0.41398 0.38677 -0.06371 -0.04271 0.03273 + 3928 C . THR B 198 ? 0.50484 0.42346 0.38578 -0.05915 -0.02489 0.02783 + 3929 O . THR B 198 ? 0.50600 0.44244 0.39825 -0.05385 -0.01281 0.02307 + 3930 CB . THR B 198 ? 0.59874 0.48564 0.43873 -0.08408 -0.04390 0.04001 + 3931 OG1 . THR B 198 ? 0.73863 0.64897 0.58166 -0.08756 -0.02623 0.03587 + 3932 CG2 . THR B 198 ? 0.58006 0.44167 0.40510 -0.08842 -0.06225 0.04520 + 3933 N . THR B 199 ? 0.49641 0.41467 0.37738 -0.06121 -0.02511 0.02919 + 3934 CA . THR B 199 ? 0.50341 0.44250 0.39888 -0.05657 -0.01174 0.02514 + 3935 C . THR B 199 ? 0.43829 0.39511 0.33069 -0.06758 0.00048 0.02512 + 3936 O . THR B 199 ? 0.41598 0.36824 0.29077 -0.08306 -0.00126 0.02937 + 3937 CB . THR B 199 ? 0.53246 0.46475 0.42852 -0.05581 -0.01701 0.02636 + 3938 OG1 . THR B 199 ? 0.47981 0.39494 0.37867 -0.04667 -0.02949 0.02427 + 3939 CG2 . THR B 199 ? 0.39821 0.34917 0.31014 -0.04910 -0.00602 0.02216 + 3940 N . ILE B 200 ? 0.34634 0.32342 0.25615 -0.06029 0.01229 0.01947 + 3941 CA . ILE B 200 ? 0.36207 0.35955 0.27672 -0.06766 0.02398 0.01597 + 3942 C . ILE B 200 ? 0.30916 0.31135 0.22464 -0.07398 0.02436 0.01761 + 3943 O . ILE B 200 ? 0.32024 0.32893 0.25013 -0.06569 0.02576 0.01585 + 3944 CB . ILE B 200 ? 0.37108 0.38514 0.30600 -0.05654 0.03286 0.00919 + 3945 CG1 . ILE B 200 ? 0.37394 0.38100 0.30840 -0.04913 0.03082 0.00827 + 3946 CG2 . ILE B 200 ? 0.34007 0.37514 0.28255 -0.06336 0.04369 0.00281 + 3947 CD1 . ILE B 200 ? 0.43348 0.43600 0.35241 -0.05911 0.03041 0.00910 + 3948 N . THR B 201 ? 0.32911 0.32717 0.22737 -0.09030 0.02236 0.02147 + 3949 CA . THR B 201 ? 0.33454 0.33513 0.23130 -0.09824 0.02132 0.02383 + 3950 C . THR B 201 ? 0.33165 0.35892 0.25086 -0.09536 0.03245 0.01656 + 3951 O . THR B 201 ? 0.31098 0.34032 0.23912 -0.09181 0.03032 0.01735 + 3952 CB . THR B 201 ? 0.36237 0.35572 0.23480 -0.11961 0.01833 0.02900 + 3953 OG1 . THR B 201 ? 0.39817 0.36439 0.25046 -0.12183 0.00530 0.03585 + 3954 CG2 . THR B 201 ? 0.37044 0.36168 0.23874 -0.12833 0.01455 0.03290 + 3955 N . VAL B 202 ? 0.31011 0.35744 0.23971 -0.09660 0.04321 0.00868 + 3956 CA . VAL B 202 ? 0.29602 0.36901 0.25054 -0.09347 0.05184 -0.00003 + 3957 C . VAL B 202 ? 0.29759 0.36879 0.27077 -0.07576 0.04803 -0.00031 + 3958 O . VAL B 202 ? 0.30872 0.39181 0.29911 -0.07286 0.04848 -0.00321 + 3959 CB . VAL B 202 ? 0.29432 0.38864 0.25783 -0.09748 0.06343 -0.01079 + 3960 CG1 . VAL B 202 ? 0.28514 0.37297 0.25205 -0.08504 0.06324 -0.01241 + 3961 CG2 . VAL B 202 ? 0.31389 0.43633 0.30610 -0.09556 0.07098 -0.02199 + 3962 N . ASN B 203 ? 0.27243 0.32853 0.24156 -0.06515 0.04348 0.00281 + 3963 CA . ASN B 203 ? 0.25924 0.31208 0.24093 -0.05168 0.03982 0.00327 + 3964 C . ASN B 203 ? 0.29797 0.33993 0.27414 -0.05181 0.03261 0.00889 + 3965 O . ASN B 203 ? 0.27048 0.31618 0.25823 -0.04640 0.03065 0.00855 + 3966 CB . ASN B 203 ? 0.25499 0.29679 0.23272 -0.04291 0.03804 0.00410 + 3967 CG . ASN B 203 ? 0.33994 0.39309 0.32869 -0.03913 0.04432 -0.00222 + 3968 OD1 . ASN B 203 ? 0.25580 0.32551 0.25522 -0.04308 0.05044 -0.00861 + 3969 ND2 . ASN B 203 ? 0.28226 0.32758 0.26975 -0.03162 0.04290 -0.00175 + 3970 N . VAL B 204 ? 0.27630 0.30288 0.23415 -0.05821 0.02714 0.01407 + 3971 CA . VAL B 204 ? 0.30376 0.31906 0.25609 -0.05849 0.01991 0.01820 + 3972 C . VAL B 204 ? 0.28915 0.31708 0.24864 -0.06595 0.02157 0.01798 + 3973 O . VAL B 204 ? 0.31869 0.34567 0.28373 -0.06261 0.01795 0.01907 + 3974 CB . VAL B 204 ? 0.30601 0.30007 0.23868 -0.06340 0.01144 0.02290 + 3975 CG1 . VAL B 204 ? 0.30783 0.29008 0.23539 -0.06406 0.00368 0.02578 + 3976 CG2 . VAL B 204 ? 0.31854 0.30180 0.24890 -0.05438 0.00857 0.02154 + 3977 N . LEU B 205 ? 0.28815 0.32946 0.24785 -0.07712 0.02731 0.01576 + 3978 CA . LEU B 205 ? 0.28920 0.34649 0.25877 -0.08514 0.02971 0.01374 + 3979 C . LEU B 205 ? 0.33209 0.40607 0.32800 -0.07511 0.03190 0.00787 + 3980 O . LEU B 205 ? 0.31036 0.38867 0.31525 -0.07545 0.02815 0.00853 + 3981 CB . LEU B 205 ? 0.29982 0.37159 0.26463 -0.10090 0.03731 0.01029 + 3982 CG . LEU B 205 ? 0.34013 0.39341 0.27570 -0.11579 0.03221 0.01800 + 3983 CD1 . LEU B 205 ? 0.33532 0.40341 0.26299 -0.13296 0.04114 0.01399 + 3984 CD2 . LEU B 205 ? 0.33391 0.37667 0.26096 -0.12282 0.02415 0.02430 + 3985 N . ALA B 206 ? 0.27694 0.35847 0.28517 -0.06636 0.03618 0.00243 + 3986 CA . ALA B 206 ? 0.25071 0.34366 0.28348 -0.05650 0.03491 -0.00249 + 3987 C . ALA B 206 ? 0.27645 0.35330 0.30546 -0.04914 0.02576 0.00410 + 3988 O . ALA B 206 ? 0.30169 0.38370 0.34503 -0.04634 0.02062 0.00355 + 3989 CB . ALA B 206 ? 0.24291 0.34259 0.28668 -0.04889 0.03954 -0.00894 + 3990 N . TRP B 207 ? 0.28407 0.34187 0.29416 -0.04665 0.02325 0.00949 + 3991 CA . TRP B 207 ? 0.33100 0.37500 0.33479 -0.04207 0.01633 0.01404 + 3992 C . TRP B 207 ? 0.26123 0.30134 0.25948 -0.04851 0.01131 0.01757 + 3993 O . TRP B 207 ? 0.27265 0.30924 0.27336 -0.04663 0.00554 0.01966 + 3994 CB . TRP B 207 ? 0.30269 0.33148 0.29097 -0.03828 0.01625 0.01568 + 3995 CG . TRP B 207 ? 0.31625 0.33235 0.29533 -0.03590 0.01118 0.01801 + 3996 CD1 . TRP B 207 ? 0.31229 0.32644 0.29338 -0.03195 0.00915 0.01832 + 3997 CD2 . TRP B 207 ? 0.31778 0.32099 0.28294 -0.03858 0.00732 0.01939 + 3998 NE1 . TRP B 207 ? 0.34207 0.34526 0.31063 -0.03302 0.00606 0.01896 + 3999 CE2 . TRP B 207 ? 0.35158 0.34820 0.31202 -0.03587 0.00482 0.01882 + 4000 CE3 . TRP B 207 ? 0.29906 0.29446 0.25446 -0.04394 0.00478 0.02081 + 4001 CZ2 . TRP B 207 ? 0.40772 0.39262 0.35677 -0.03694 0.00114 0.01753 + 4002 CZ3 . TRP B 207 ? 0.30536 0.28628 0.24986 -0.04416 -0.00102 0.02078 + 4003 CH2 . TRP B 207 ? 0.35293 0.32985 0.29567 -0.03996 -0.00217 0.01813 + 4004 N . LEU B 208 ? 0.33746 0.37717 0.32680 -0.05754 0.01254 0.01873 + 4005 CA . LEU B 208 ? 0.31276 0.34989 0.29788 -0.06497 0.00759 0.02193 + 4006 C . LEU B 208 ? 0.30824 0.36440 0.31446 -0.06676 0.00751 0.01893 + 4007 O . LEU B 208 ? 0.27739 0.33083 0.28448 -0.06888 0.00122 0.02164 + 4008 CB . LEU B 208 ? 0.29142 0.32276 0.26099 -0.07637 0.00782 0.02447 + 4009 CG . LEU B 208 ? 0.33425 0.34262 0.28383 -0.07465 0.00313 0.02769 + 4010 CD1 . LEU B 208 ? 0.42277 0.42320 0.35614 -0.08762 0.00081 0.03131 + 4011 CD2 . LEU B 208 ? 0.34212 0.33480 0.28518 -0.06953 -0.00429 0.02925 + 4012 N . TYR B 209 ? 0.29181 0.36766 0.31660 -0.06577 0.01374 0.01224 + 4013 CA . TYR B 209 ? 0.26041 0.35554 0.31131 -0.06476 0.01208 0.00692 + 4014 C . TYR B 209 ? 0.25633 0.34372 0.31586 -0.05434 0.00323 0.00895 + 4015 O . TYR B 209 ? 0.27172 0.36366 0.34437 -0.05430 -0.00433 0.00916 + 4016 CB . TYR B 209 ? 0.25447 0.37369 0.32549 -0.06553 0.02107 -0.00364 + 4017 CG . TYR B 209 ? 0.30682 0.44162 0.37526 -0.08032 0.02900 -0.00742 + 4018 CD1 . TYR B 209 ? 0.31256 0.46147 0.39254 -0.08841 0.02738 -0.00951 + 4019 CD2 . TYR B 209 ? 0.26743 0.40279 0.32062 -0.08796 0.03763 -0.00875 + 4020 CE1 . TYR B 209 ? 0.31568 0.47990 0.39149 -0.10474 0.03520 -0.01303 + 4021 CE2 . TYR B 209 ? 0.38776 0.53639 0.43443 -0.10491 0.04463 -0.01153 + 4022 CZ . TYR B 209 ? 0.34705 0.51071 0.40487 -0.11376 0.04394 -0.01383 + 4023 OH . TYR B 209 ? 0.41268 0.59056 0.46226 -0.13330 0.05149 -0.01667 + 4024 N . ALA B 210 ? 0.25323 0.32827 0.30441 -0.04686 0.00319 0.01082 + 4025 CA . ALA B 210 ? 0.26173 0.32603 0.31445 -0.04029 -0.00567 0.01427 + 4026 C . ALA B 210 ? 0.31258 0.36241 0.34940 -0.04447 -0.01298 0.02111 + 4027 O . ALA B 210 ? 0.31966 0.36539 0.36154 -0.04354 -0.02264 0.02386 + 4028 CB . ALA B 210 ? 0.25111 0.30507 0.29378 -0.03447 -0.00289 0.01511 + 4029 N . ALA B 211 ? 0.27467 0.31512 0.29167 -0.04943 -0.00980 0.02365 + 4030 CA . ALA B 211 ? 0.32763 0.35479 0.32972 -0.05366 -0.01620 0.02829 + 4031 C . ALA B 211 ? 0.35501 0.39084 0.36876 -0.05913 -0.02208 0.02913 + 4032 O . ALA B 211 ? 0.33015 0.35842 0.34047 -0.06069 -0.03074 0.03272 + 4033 CB . ALA B 211 ? 0.35542 0.37049 0.33745 -0.05678 -0.01302 0.02903 + 4034 N . VAL B 212 ? 0.32321 0.37580 0.35037 -0.06338 -0.01743 0.02539 + 4035 CA . VAL B 212 ? 0.36009 0.42484 0.40163 -0.06933 -0.02219 0.02465 + 4036 C . VAL B 212 ? 0.31838 0.39107 0.38332 -0.06323 -0.03078 0.02272 + 4037 O . VAL B 212 ? 0.35951 0.43072 0.42930 -0.06588 -0.04065 0.02546 + 4038 CB . VAL B 212 ? 0.29980 0.38428 0.35109 -0.07719 -0.01356 0.01928 + 4039 CG1 . VAL B 212 ? 0.29125 0.39413 0.36368 -0.08305 -0.01750 0.01605 + 4040 CG2 . VAL B 212 ? 0.31911 0.39004 0.34380 -0.08562 -0.00983 0.02361 + 4041 N . ILE B 213 ? 0.29895 0.37811 0.37842 -0.05507 -0.02900 0.01821 + 4042 CA . ILE B 213 ? 0.32532 0.40873 0.42809 -0.04853 -0.04012 0.01627 + 4043 C . ILE B 213 ? 0.38225 0.44259 0.46755 -0.04867 -0.05262 0.02555 + 4044 O . ILE B 213 ? 0.42705 0.48628 0.52563 -0.04800 -0.06636 0.02721 + 4045 CB . ILE B 213 ? 0.38155 0.47282 0.50041 -0.03982 -0.03624 0.00953 + 4046 CG1 . ILE B 213 ? 0.25404 0.37076 0.39047 -0.04179 -0.02350 -0.00136 + 4047 CG2 . ILE B 213 ? 0.38135 0.47161 0.52319 -0.03237 -0.05113 0.00815 + 4048 CD1 . ILE B 213 ? 0.24654 0.37190 0.39823 -0.03378 -0.01847 -0.00961 + 4049 N . ASN B 214 ? 0.36742 0.42746 0.27301 -0.03475 -0.02412 0.03644 + 4050 CA . ASN B 214 ? 0.35754 0.40127 0.22621 -0.03650 -0.02477 0.04311 + 4051 C . ASN B 214 ? 0.42201 0.46524 0.26316 -0.04600 -0.03147 0.03421 + 4052 O . ASN B 214 ? 0.53671 0.56538 0.34187 -0.04865 -0.02750 0.03472 + 4053 CB . ASN B 214 ? 0.40358 0.42876 0.26333 -0.03657 -0.00609 0.04469 + 4054 CG . ASN B 214 ? 0.47553 0.49347 0.35255 -0.02935 -0.00263 0.05615 + 4055 OD1 . ASN B 214 ? 0.58618 0.59209 0.44623 -0.02716 -0.00488 0.07062 + 4056 ND2 . ASN B 214 ? 0.50387 0.52676 0.41246 -0.02640 0.00208 0.04989 + 4057 N . GLY B 215 ? 0.41766 0.47566 0.27373 -0.05222 -0.04079 0.02546 + 4058 CA . GLY B 215 ? 0.48632 0.54137 0.31787 -0.06277 -0.05112 0.01637 + 4059 C . GLY B 215 ? 0.46716 0.50284 0.28449 -0.06909 -0.03981 0.00201 + 4060 O . GLY B 215 ? 0.66688 0.69091 0.45484 -0.07627 -0.04606 -0.00758 + 4061 N . ASP B 216 ? 0.46149 0.49236 0.29848 -0.06602 -0.02477 -0.00054 + 4062 CA . ASP B 216 ? 0.49081 0.50394 0.32159 -0.06937 -0.01563 -0.01288 + 4063 C . ASP B 216 ? 0.49961 0.52019 0.35638 -0.07717 -0.02167 -0.01590 + 4064 O . ASP B 216 ? 0.52522 0.55603 0.40832 -0.07459 -0.01566 -0.01113 + 4065 CB . ASP B 216 ? 0.55351 0.55851 0.38930 -0.06107 0.00338 -0.01168 + 4066 CG . ASP B 216 ? 0.62904 0.61502 0.44047 -0.05934 0.01408 -0.02312 + 4067 OD1 . ASP B 216 ? 0.68723 0.66031 0.48257 -0.06456 0.00720 -0.03524 + 4068 OD2 . ASP B 216 ? 0.60295 0.58727 0.41298 -0.05293 0.02987 -0.02086 + 4069 N . ARG B 217 ? 0.41138 0.42596 0.25849 -0.08836 -0.03375 -0.02369 + 4070 CA . ARG B 217 ? 0.52523 0.54803 0.39516 -0.09976 -0.04087 -0.02367 + 4071 C . ARG B 217 ? 0.48964 0.48396 0.35056 -0.10758 -0.04141 -0.03387 + 4072 O . ARG B 217 ? 0.41262 0.40976 0.28998 -0.11966 -0.04756 -0.03167 + 4073 CB . ARG B 217 ? 0.46023 0.50655 0.33743 -0.11003 -0.05847 -0.02070 + 4074 CG . ARG B 217 ? 0.45334 0.53292 0.35529 -0.10242 -0.05957 -0.00947 + 4075 CD . ARG B 217 ? 0.39675 0.50455 0.31291 -0.11234 -0.07770 -0.00700 + 4076 NE . ARG B 217 ? 0.43397 0.57769 0.38599 -0.10495 -0.07624 0.00179 + 4077 CZ . ARG B 217 ? 0.47392 0.64408 0.45733 -0.11294 -0.07418 0.00333 + 4078 NH1 . ARG B 217 ? 0.47558 0.63932 0.45934 -0.13085 -0.07536 -0.00018 + 4079 NH2 . ARG B 217 ? 0.50329 0.70642 0.51804 -0.10284 -0.07044 0.00858 + 4080 N . TRP B 218 ? 0.44857 0.41536 0.28477 -0.10085 -0.03450 -0.04461 + 4081 CA . TRP B 218 ? 0.50569 0.44024 0.33150 -0.10641 -0.03751 -0.05705 + 4082 C . TRP B 218 ? 0.47979 0.40708 0.33052 -0.10822 -0.03450 -0.05135 + 4083 O . TRP B 218 ? 0.57199 0.47435 0.42109 -0.11763 -0.04244 -0.05658 + 4084 CB . TRP B 218 ? 0.54251 0.45261 0.34092 -0.09430 -0.02631 -0.07114 + 4085 CG . TRP B 218 ? 0.43628 0.34884 0.24815 -0.07860 -0.00758 -0.06764 + 4086 CD1 . TRP B 218 ? 0.48897 0.41916 0.29958 -0.06905 0.00478 -0.06098 + 4087 CD2 . TRP B 218 ? 0.46300 0.36017 0.29330 -0.07179 -0.00094 -0.06970 + 4088 NE1 . TRP B 218 ? 0.50905 0.43887 0.33812 -0.05824 0.01904 -0.05983 + 4089 CE2 . TRP B 218 ? 0.51321 0.42435 0.35509 -0.05855 0.01517 -0.06508 + 4090 CE3 . TRP B 218 ? 0.52486 0.39701 0.36402 -0.07617 -0.00859 -0.07341 + 4091 CZ2 . TRP B 218 ? 0.49773 0.40324 0.36175 -0.04876 0.02284 -0.06493 + 4092 CZ3 . TRP B 218 ? 0.47766 0.34050 0.33642 -0.06494 -0.00122 -0.07190 + 4093 CH2 . TRP B 218 ? 0.56769 0.44943 0.43970 -0.05096 0.01389 -0.06814 + 4094 N . PHE B 219 ? 0.46606 0.41181 0.33757 -0.10029 -0.02462 -0.04049 + 4095 CA . PHE B 219 ? 0.49776 0.43827 0.38856 -0.10163 -0.02274 -0.03357 + 4096 C . PHE B 219 ? 0.44762 0.40711 0.35459 -0.11736 -0.03080 -0.02257 + 4097 O . PHE B 219 ? 0.44750 0.40271 0.36571 -0.12154 -0.03060 -0.01470 + 4098 CB . PHE B 219 ? 0.40140 0.35406 0.30521 -0.08763 -0.00975 -0.02827 + 4099 CG . PHE B 219 ? 0.40804 0.38975 0.31753 -0.08404 -0.00521 -0.02231 + 4100 CD1 . PHE B 219 ? 0.38507 0.36830 0.28081 -0.07574 0.00063 -0.02577 + 4101 CD2 . PHE B 219 ? 0.38301 0.38876 0.31021 -0.08869 -0.00638 -0.01327 + 4102 CE1 . PHE B 219 ? 0.37113 0.37509 0.27254 -0.07199 0.00307 -0.01862 + 4103 CE2 . PHE B 219 ? 0.35336 0.38104 0.28744 -0.08307 -0.00272 -0.00957 + 4104 CZ . PHE B 219 ? 0.29938 0.32406 0.22151 -0.07463 0.00092 -0.01138 + 4105 N . LEU B 220 ? 0.35791 0.34104 0.26709 -0.12598 -0.03762 -0.02091 + 4106 CA . LEU B 220 ? 0.37169 0.38070 0.30028 -0.14077 -0.04241 -0.01106 + 4107 C . LEU B 220 ? 0.51649 0.50387 0.44182 -0.16013 -0.05382 -0.01141 + 4108 O . LEU B 220 ? 0.54099 0.51377 0.45326 -0.16778 -0.06465 -0.02052 + 4109 CB . LEU B 220 ? 0.40596 0.45125 0.34442 -0.14137 -0.04634 -0.00938 + 4110 CG . LEU B 220 ? 0.40489 0.46718 0.34749 -0.12296 -0.03688 -0.00771 + 4111 CD1 . LEU B 220 ? 0.35233 0.44526 0.30505 -0.12211 -0.04446 -0.00556 + 4112 CD2 . LEU B 220 ? 0.33305 0.40770 0.29147 -0.11779 -0.02526 -0.00168 + 4113 N . ASN B 221 ? 0.46369 0.44650 0.39844 -0.16926 -0.05249 -0.00122 + 4114 CA . ASN B 221 ? 0.60913 0.56336 0.54030 -0.18826 -0.06337 0.00105 + 4115 C . ASN B 221 ? 0.56678 0.55305 0.51547 -0.21190 -0.06835 0.01180 + 4116 O . ASN B 221 ? 0.55027 0.58232 0.51486 -0.21105 -0.06362 0.01477 + 4117 CB . ASN B 221 ? 0.62923 0.55109 0.55724 -0.18409 -0.06101 0.00786 + 4118 CG . ASN B 221 ? 0.74240 0.69158 0.68223 -0.18492 -0.05259 0.02354 + 4119 OD1 . ASN B 221 ? 0.72137 0.71256 0.67305 -0.19154 -0.04750 0.02899 + 4120 ND2 . ASN B 221 ? 0.75707 0.68311 0.69354 -0.17736 -0.05156 0.03000 + 4121 N . ARG B 222 ? 0.69750 0.65950 0.64557 -0.23310 -0.07749 0.01814 + 4122 CA . ARG B 222 ? 0.73638 0.72608 0.70154 -0.25147 -0.08000 0.02844 + 4123 C . ARG B 222 ? 0.66228 0.67257 0.63663 -0.25568 -0.06910 0.04636 + 4124 O . ARG B 222 ? 0.68548 0.72859 0.67504 -0.26674 -0.06614 0.05466 + 4125 CB . ARG B 222 ? 0.73003 0.68013 0.68785 -0.26476 -0.09358 0.02482 + 4126 CG . ARG B 222 ? 0.68292 0.66162 0.65838 -0.28143 -0.09908 0.02863 + 4127 CD . ARG B 222 ? 0.91233 0.85177 0.87692 -0.29049 -0.11488 0.01610 + 4128 NE . ARG B 222 ? 0.99632 0.94594 0.95398 -0.28359 -0.12238 -0.00078 + 4129 CZ . ARG B 222 ? 1.08263 0.99660 1.02162 -0.28507 -0.13495 -0.01768 + 4130 NH1 . ARG B 222 ? 1.15289 1.01555 1.08079 -0.29176 -0.14112 -0.02205 + 4131 NH2 . ARG B 222 ? 1.14027 1.06974 1.07017 -0.27875 -0.14170 -0.03078 + 4132 N . PHE B 223 ? 0.59720 0.59047 0.56165 -0.24719 -0.06328 0.05199 + 4133 CA . PHE B 223 ? 0.61529 0.61933 0.57971 -0.25190 -0.05587 0.06900 + 4134 C . PHE B 223 ? 0.50024 0.55092 0.47173 -0.24173 -0.04114 0.06970 + 4135 O . PHE B 223 ? 0.52806 0.59724 0.50554 -0.22948 -0.03684 0.05840 + 4136 CB . PHE B 223 ? 0.72432 0.67906 0.67293 -0.24891 -0.06157 0.07658 + 4137 CG . PHE B 223 ? 0.72104 0.62113 0.66148 -0.24885 -0.07501 0.06742 + 4138 CD1 . PHE B 223 ? 0.81709 0.69878 0.75881 -0.26342 -0.08440 0.06816 + 4139 CD2 . PHE B 223 ? 0.77484 0.64263 0.70666 -0.23060 -0.07677 0.05589 + 4140 CE1 . PHE B 223 ? 0.86661 0.69567 0.79920 -0.26157 -0.09618 0.05637 + 4141 CE2 . PHE B 223 ? 0.81032 0.62723 0.73319 -0.22654 -0.08702 0.04358 + 4142 CZ . PHE B 223 ? 0.93743 0.73229 0.85936 -0.24369 -0.09759 0.04333 + 4143 N . THR B 224 ? 0.43935 0.50747 0.40827 -0.24713 -0.03370 0.08253 + 4144 CA . THR B 224 ? 0.43768 0.54018 0.40639 -0.23717 -0.02011 0.08245 + 4145 C . THR B 224 ? 0.46762 0.54939 0.41671 -0.23939 -0.02098 0.09603 + 4146 O . THR B 224 ? 0.47273 0.51413 0.41174 -0.24705 -0.03226 0.10627 + 4147 CB . THR B 224 ? 0.36804 0.52176 0.35250 -0.24087 -0.00917 0.08145 + 4148 OG1 . THR B 224 ? 0.37258 0.55640 0.35731 -0.22733 0.00405 0.07529 + 4149 CG2 . THR B 224 ? 0.40301 0.55958 0.38292 -0.25903 -0.00880 0.09614 + 4150 N . THR B 225 ? 0.49963 0.60735 0.44277 -0.23194 -0.01046 0.09564 + 4151 CA . THR B 225 ? 0.44601 0.53804 0.36839 -0.23336 -0.01303 0.10813 + 4152 C . THR B 225 ? 0.43305 0.56627 0.34907 -0.23148 0.00054 0.10575 + 4153 O . THR B 225 ? 0.42017 0.59056 0.35057 -0.22730 0.01217 0.09410 + 4154 CB . THR B 225 ? 0.45440 0.51566 0.37122 -0.22135 -0.01990 0.10642 + 4155 OG1 . THR B 225 ? 0.62228 0.66410 0.52006 -0.22398 -0.02734 0.12214 + 4156 CG2 . THR B 225 ? 0.36445 0.45155 0.28850 -0.20311 -0.00972 0.08932 + 4157 N . THR B 226 ? 0.51275 0.63799 0.40696 -0.23416 -0.00206 0.11651 + 4158 CA . THR B 226 ? 0.47159 0.62907 0.35329 -0.23145 0.00917 0.11195 + 4159 C . THR B 226 ? 0.43700 0.58532 0.30777 -0.21873 0.00642 0.10655 + 4160 O . THR B 226 ? 0.49559 0.61166 0.36667 -0.21423 -0.00505 0.11163 + 4161 CB . THR B 226 ? 0.46189 0.62111 0.32316 -0.24701 0.00777 0.12873 + 4162 OG1 . THR B 226 ? 0.54157 0.66184 0.38526 -0.24974 -0.00864 0.14536 + 4163 CG2 . THR B 226 ? 0.47849 0.64393 0.35134 -0.26228 0.00947 0.13657 + 4164 N . LEU B 227 ? 0.39782 0.57474 0.25950 -0.21302 0.01717 0.09536 + 4165 CA . LEU B 227 ? 0.50846 0.67963 0.35816 -0.20258 0.01428 0.08883 + 4166 C . LEU B 227 ? 0.51838 0.66165 0.34544 -0.20844 -0.00257 0.10793 + 4167 O . LEU B 227 ? 0.46743 0.58835 0.29768 -0.19764 -0.01421 0.10782 + 4168 CB . LEU B 227 ? 0.47800 0.68194 0.31981 -0.19648 0.02816 0.07118 + 4169 CG . LEU B 227 ? 0.55332 0.75898 0.39574 -0.18188 0.03061 0.05338 + 4170 CD1 . LEU B 227 ? 0.42835 0.62058 0.30323 -0.16759 0.02883 0.04436 + 4171 CD2 . LEU B 227 ? 0.55259 0.78761 0.39151 -0.17518 0.04559 0.03287 + 4172 N . ASN B 228 ? 0.49540 0.63868 0.30567 -0.22137 -0.00593 0.12252 + 4173 CA . ASN B 228 ? 0.55984 0.67631 0.34982 -0.22578 -0.02413 0.14242 + 4174 C . ASN B 228 ? 0.57054 0.64520 0.37334 -0.22423 -0.04002 0.15679 + 4175 O . ASN B 228 ? 0.62474 0.67517 0.42362 -0.21650 -0.05607 0.16570 + 4176 CB . ASN B 228 ? 0.55564 0.68119 0.32483 -0.24097 -0.02290 0.15574 + 4177 CG . ASN B 228 ? 0.63740 0.79704 0.38705 -0.24087 -0.01050 0.14281 + 4178 OD1 . ASN B 228 ? 0.69271 0.86299 0.44105 -0.22914 -0.00735 0.12530 + 4179 ND2 . ASN B 228 ? 0.57981 0.75510 0.31317 -0.25425 -0.00326 0.15084 + 4180 N . ASP B 229 ? 0.51305 0.57825 0.33268 -0.23030 -0.03696 0.15806 + 4181 CA . ASP B 229 ? 0.61172 0.63289 0.44369 -0.22792 -0.05124 0.16757 + 4182 C . ASP B 229 ? 0.58213 0.59278 0.43305 -0.20800 -0.05293 0.15211 + 4183 O . ASP B 229 ? 0.51028 0.48768 0.37000 -0.19513 -0.06739 0.15559 + 4184 CB . ASP B 229 ? 0.68176 0.69719 0.52721 -0.23860 -0.04761 0.16712 + 4185 CG . ASP B 229 ? 0.84498 0.85009 0.67721 -0.25476 -0.05379 0.18623 + 4186 OD1 . ASP B 229 ? 0.88890 0.86689 0.70724 -0.25456 -0.06848 0.20314 + 4187 OD2 . ASP B 229 ? 0.92167 0.94655 0.75858 -0.26752 -0.04454 0.18532 + 4188 N . PHE B 230 ? 0.43825 0.47842 0.30196 -0.19905 -0.03827 0.12995 + 4189 CA . PHE B 230 ? 0.45729 0.49036 0.34210 -0.17627 -0.03877 0.11117 + 4190 C . PHE B 230 ? 0.46295 0.49401 0.34471 -0.16379 -0.04769 0.11107 + 4191 O . PHE B 230 ? 0.45213 0.46438 0.35127 -0.14781 -0.05526 0.10634 + 4192 CB . PHE B 230 ? 0.38681 0.45007 0.28369 -0.17058 -0.02275 0.09096 + 4193 CG . PHE B 230 ? 0.44168 0.50130 0.35550 -0.14977 -0.02165 0.07407 + 4194 CD1 . PHE B 230 ? 0.44236 0.48225 0.37175 -0.14042 -0.02307 0.06702 + 4195 CD2 . PHE B 230 ? 0.49519 0.57055 0.40742 -0.14129 -0.01905 0.06520 + 4196 CE1 . PHE B 230 ? 0.39653 0.43517 0.33948 -0.12346 -0.02012 0.05375 + 4197 CE2 . PHE B 230 ? 0.44098 0.51292 0.37004 -0.12533 -0.01769 0.05205 + 4198 CZ . PHE B 230 ? 0.38587 0.44078 0.33029 -0.11661 -0.01731 0.04745 + 4199 N . ASN B 231 ? 0.46455 0.51730 0.32468 -0.17136 -0.04684 0.11540 + 4200 CA . ASN B 231 ? 0.48877 0.54295 0.34595 -0.16159 -0.05763 0.11415 + 4201 C . ASN B 231 ? 0.55318 0.57788 0.41038 -0.15901 -0.07870 0.13416 + 4202 O . ASN B 231 ? 0.51799 0.53978 0.38828 -0.14556 -0.09014 0.13180 + 4203 CB . ASN B 231 ? 0.45643 0.53931 0.28487 -0.17165 -0.05272 0.11217 + 4204 CG . ASN B 231 ? 0.50780 0.61729 0.34293 -0.16661 -0.03428 0.08767 + 4205 OD1 . ASN B 231 ? 0.38449 0.49045 0.24624 -0.15360 -0.02878 0.07325 + 4206 ND2 . ASN B 231 ? 0.53845 0.67374 0.34825 -0.17627 -0.02449 0.08289 + 4207 N . LEU B 232 ? 0.46699 0.46965 0.31268 -0.17166 -0.08490 0.15446 + 4208 CA . LEU B 232 ? 0.50927 0.47748 0.35822 -0.16666 -0.10630 0.17411 + 4209 C . LEU B 232 ? 0.60610 0.55261 0.49115 -0.14437 -0.10973 0.16171 + 4210 O . LEU B 232 ? 0.70131 0.63428 0.60104 -0.12981 -0.12550 0.16768 + 4211 CB . LEU B 232 ? 0.59072 0.53403 0.42114 -0.18628 -0.11133 0.19812 + 4212 CG . LEU B 232 ? 0.69495 0.61521 0.50560 -0.19183 -0.13392 0.22798 + 4213 CD1 . LEU B 232 ? 0.68895 0.64461 0.47229 -0.19986 -0.13213 0.22880 + 4214 CD2 . LEU B 232 ? 0.67120 0.56286 0.48015 -0.20402 -0.13617 0.24074 + 4215 N . VAL B 233 ? 0.51606 0.46186 0.41587 -0.14103 -0.09494 0.14415 + 4216 CA . VAL B 233 ? 0.59811 0.52632 0.52707 -0.12079 -0.09442 0.12989 + 4217 C . VAL B 233 ? 0.59200 0.54770 0.53886 -0.10579 -0.08696 0.11178 + 4218 O . VAL B 233 ? 0.65577 0.60421 0.62765 -0.08769 -0.09035 0.10525 + 4219 CB . VAL B 233 ? 0.59513 0.50921 0.52687 -0.12553 -0.08390 0.11974 + 4220 CG1 . VAL B 233 ? 0.59129 0.48712 0.54676 -0.10498 -0.08163 0.10331 + 4221 CG2 . VAL B 233 ? 0.60143 0.48671 0.51785 -0.14365 -0.09247 0.13836 + 4222 N . ALA B 234 ? 0.51075 0.49798 0.44695 -0.11312 -0.07620 0.10320 + 4223 CA . ALA B 234 ? 0.52080 0.53024 0.47303 -0.10192 -0.07028 0.08730 + 4224 C . ALA B 234 ? 0.46843 0.48278 0.42983 -0.09483 -0.08625 0.09441 + 4225 O . ALA B 234 ? 0.41446 0.43407 0.40376 -0.08063 -0.08671 0.08588 + 4226 CB . ALA B 234 ? 0.46509 0.50159 0.40254 -0.11120 -0.05744 0.07685 + 4227 N . MET B 235 ? 0.45127 0.46661 0.38956 -0.10555 -0.09987 0.11100 + 4228 CA . MET B 235 ? 0.46761 0.48956 0.41279 -0.09997 -0.11913 0.11967 + 4229 C . MET B 235 ? 0.47904 0.48049 0.45600 -0.08238 -0.13146 0.12693 + 4230 O . MET B 235 ? 0.46346 0.47804 0.46623 -0.07067 -0.14215 0.12563 + 4231 CB . MET B 235 ? 0.69491 0.71853 0.60228 -0.11608 -0.13251 0.13894 + 4232 CG . MET B 235 ? 0.83528 0.88379 0.71085 -0.13152 -0.11986 0.12925 + 4233 SD . MET B 235 ? 1.20561 1.25551 1.02936 -0.15290 -0.13086 0.15341 + 4234 CE . MET B 235 ? 0.89691 0.97776 0.69290 -0.16610 -0.10573 0.13309 + 4235 N . LYS B 236 ? 0.44220 0.41219 0.41995 -0.08014 -0.13038 0.13348 + 4236 CA . LYS B 236 ? 0.49361 0.44017 0.50212 -0.06071 -0.14022 0.13700 + 4237 C . LYS B 236 ? 0.46219 0.42257 0.50661 -0.04293 -0.12625 0.11499 + 4238 O . LYS B 236 ? 0.42861 0.38778 0.50664 -0.02399 -0.13378 0.11462 + 4239 CB . LYS B 236 ? 0.53932 0.44423 0.53681 -0.06450 -0.14126 0.14571 + 4240 CG . LYS B 236 ? 0.68695 0.55849 0.71119 -0.04442 -0.15479 0.15169 + 4241 CD . LYS B 236 ? 0.86745 0.69596 0.87018 -0.05508 -0.17023 0.17526 + 4242 CE . LYS B 236 ? 0.89758 0.71351 0.87225 -0.07730 -0.15664 0.17293 + 4243 NZ . LYS B 236 ? 0.90821 0.68629 0.85942 -0.09401 -0.17130 0.19927 + 4244 N . TYR B 237 ? 0.38220 0.35736 0.42109 -0.04843 -0.10578 0.09760 + 4245 CA . TYR B 237 ? 0.35044 0.33836 0.41696 -0.03504 -0.09040 0.07880 + 4246 C . TYR B 237 ? 0.36448 0.38802 0.44113 -0.03787 -0.08622 0.07076 + 4247 O . TYR B 237 ? 0.40484 0.44062 0.49487 -0.03380 -0.06997 0.05623 + 4248 CB . TYR B 237 ? 0.39245 0.36709 0.44594 -0.03840 -0.07239 0.06642 + 4249 CG . TYR B 237 ? 0.42036 0.35774 0.47291 -0.03208 -0.07527 0.06799 + 4250 CD1 . TYR B 237 ? 0.42956 0.34155 0.45773 -0.04574 -0.08429 0.08106 + 4251 CD2 . TYR B 237 ? 0.44448 0.37154 0.52036 -0.01322 -0.06831 0.05559 + 4252 CE1 . TYR B 237 ? 0.51930 0.39192 0.54686 -0.04160 -0.08854 0.08162 + 4253 CE2 . TYR B 237 ? 0.41862 0.30728 0.49217 -0.00664 -0.07130 0.05357 + 4254 CZ . TYR B 237 ? 0.50339 0.36254 0.55303 -0.02124 -0.08259 0.06656 + 4255 OH . TYR B 237 ? 0.55001 0.36581 0.59750 -0.01630 -0.08708 0.06370 + 4256 N . ASN B 238 ? 0.41001 0.44825 0.47842 -0.04595 -0.10156 0.08034 + 4257 CA . ASN B 238 ? 0.40107 0.46951 0.47751 -0.05092 -0.10147 0.07215 + 4258 C . ASN B 238 ? 0.34330 0.41824 0.40410 -0.06010 -0.08211 0.05731 + 4259 O . ASN B 238 ? 0.30832 0.39895 0.38742 -0.05859 -0.07328 0.04568 + 4260 CB . ASN B 238 ? 0.39523 0.48224 0.51773 -0.03680 -0.10333 0.06742 + 4261 CG . ASN B 238 ? 0.60166 0.69890 0.74131 -0.03186 -0.12892 0.08143 + 4262 OD1 . ASN B 238 ? 0.61325 0.71322 0.72690 -0.04362 -0.14557 0.09136 + 4263 ND2 . ASN B 238 ? 0.68779 0.79269 0.87121 -0.01380 -0.13227 0.08218 + 4264 N . TYR B 239 ? 0.34004 0.40320 0.36922 -0.06980 -0.07592 0.05885 + 4265 CA . TYR B 239 ? 0.36313 0.43398 0.37713 -0.07757 -0.06055 0.04645 + 4266 C . TYR B 239 ? 0.44954 0.53271 0.43610 -0.09062 -0.06624 0.04698 + 4267 O . TYR B 239 ? 0.37064 0.45172 0.33865 -0.09712 -0.07968 0.06030 + 4268 CB . TYR B 239 ? 0.30327 0.35918 0.30486 -0.07914 -0.04872 0.04564 + 4269 CG . TYR B 239 ? 0.31561 0.36495 0.33552 -0.06876 -0.03617 0.03618 + 4270 CD1 . TYR B 239 ? 0.33983 0.38118 0.38283 -0.05614 -0.03815 0.03687 + 4271 CD2 . TYR B 239 ? 0.34665 0.39884 0.35990 -0.07081 -0.02236 0.02665 + 4272 CE1 . TYR B 239 ? 0.31445 0.35133 0.36874 -0.04743 -0.02477 0.02736 + 4273 CE2 . TYR B 239 ? 0.35785 0.40390 0.38172 -0.06262 -0.01188 0.01961 + 4274 CZ . TYR B 239 ? 0.31621 0.35481 0.35815 -0.05177 -0.01219 0.01956 + 4275 OH . TYR B 239 ? 0.31800 0.35202 0.36524 -0.04441 0.00008 0.01172 + 4276 N . GLU B 240 ? 0.39386 0.48830 0.37622 -0.09414 -0.05598 0.03228 + 4277 CA . GLU B 240 ? 0.34312 0.44869 0.29690 -0.10519 -0.05785 0.02774 + 4278 C . GLU B 240 ? 0.37964 0.48331 0.30579 -0.11321 -0.05144 0.03486 + 4279 O . GLU B 240 ? 0.42595 0.52304 0.35762 -0.11078 -0.04011 0.03466 + 4280 CB . GLU B 240 ? 0.39762 0.51011 0.35490 -0.10501 -0.04684 0.00839 + 4281 CG . GLU B 240 ? 0.36786 0.48702 0.34004 -0.10592 -0.05660 0.00057 + 4282 CD . GLU B 240 ? 0.56835 0.68759 0.53885 -0.10768 -0.04681 -0.01859 + 4283 OE1 . GLU B 240 ? 0.50118 0.61749 0.45946 -0.10590 -0.03275 -0.02525 + 4284 OE2 . GLU B 240 ? 0.57441 0.69627 0.55813 -0.11082 -0.05399 -0.02688 + 4285 N . PRO B 241 ? 0.41542 0.52660 0.31121 -0.12429 -0.05865 0.04187 + 4286 CA . PRO B 241 ? 0.47951 0.59484 0.34976 -0.13467 -0.04923 0.04832 + 4287 C . PRO B 241 ? 0.45759 0.58665 0.32786 -0.13345 -0.02948 0.02963 + 4288 O . PRO B 241 ? 0.46401 0.60196 0.33203 -0.13086 -0.02579 0.01231 + 4289 CB . PRO B 241 ? 0.49793 0.62179 0.33264 -0.14703 -0.06065 0.05811 + 4290 CG . PRO B 241 ? 0.47437 0.59172 0.32152 -0.14150 -0.08215 0.06422 + 4291 CD . PRO B 241 ? 0.47240 0.59029 0.35479 -0.12925 -0.07673 0.04623 + 4292 N . LEU B 242 ? 0.41498 0.54457 0.29034 -0.13485 -0.01821 0.03283 + 4293 CA . LEU B 242 ? 0.46875 0.61380 0.34947 -0.13166 -0.00091 0.01712 + 4294 C . LEU B 242 ? 0.47076 0.63947 0.32370 -0.14190 0.00834 0.01324 + 4295 O . LEU B 242 ? 0.49548 0.66973 0.32730 -0.15549 0.00670 0.02908 + 4296 CB . LEU B 242 ? 0.35470 0.49580 0.25289 -0.13019 0.00544 0.02205 + 4297 CG . LEU B 242 ? 0.38224 0.53430 0.29803 -0.12089 0.01845 0.00675 + 4298 CD1 . LEU B 242 ? 0.32512 0.46290 0.25859 -0.10735 0.01624 -0.00369 + 4299 CD2 . LEU B 242 ? 0.39368 0.54720 0.32102 -0.12402 0.02177 0.01389 + 4300 N . THR B 243 ? 0.43384 0.61526 0.28599 -0.13550 0.01865 -0.00785 + 4301 CA . THR B 243 ? 0.42135 0.62700 0.24699 -0.14206 0.03039 -0.01773 + 4302 C . THR B 243 ? 0.46481 0.69224 0.30661 -0.13679 0.04986 -0.02781 + 4303 O . THR B 243 ? 0.38801 0.60988 0.25976 -0.12806 0.05157 -0.02741 + 4304 CB . THR B 243 ? 0.45158 0.65440 0.26344 -0.13771 0.02707 -0.03793 + 4305 OG1 . THR B 243 ? 0.47433 0.67153 0.31194 -0.12275 0.03487 -0.05799 + 4306 CG2 . THR B 243 ? 0.53522 0.71840 0.34476 -0.14024 0.00520 -0.02873 + 4307 N . GLN B 244 ? 0.49194 0.74641 0.31404 -0.14152 0.06430 -0.03721 + 4308 CA . GLN B 244 ? 0.46052 0.73795 0.30653 -0.13271 0.08125 -0.04787 + 4309 C . GLN B 244 ? 0.51633 0.79140 0.38086 -0.11421 0.08822 -0.07260 + 4310 O . GLN B 244 ? 0.42322 0.70995 0.31831 -0.10349 0.09650 -0.07712 + 4311 CB . GLN B 244 ? 0.47203 0.77146 0.30193 -0.13779 0.09176 -0.05070 + 4312 CG . GLN B 244 ? 0.53399 0.86123 0.38922 -0.12746 0.10938 -0.06278 + 4313 CD . GLN B 244 ? 0.57177 0.90853 0.45748 -0.13024 0.10912 -0.04794 + 4314 OE1 . GLN B 244 ? 0.64134 0.96718 0.52258 -0.14452 0.09859 -0.02628 + 4315 NE2 . GLN B 244 ? 0.51256 0.86796 0.43004 -0.11605 0.11918 -0.05987 + 4316 N . ASP B 245 ? 0.47002 0.72435 0.32186 -0.10898 0.08080 -0.08703 + 4317 CA . ASP B 245 ? 0.44570 0.68388 0.32011 -0.09095 0.08207 -0.10714 + 4318 C . ASP B 245 ? 0.38318 0.60093 0.29004 -0.08363 0.07301 -0.09500 + 4319 O . ASP B 245 ? 0.38979 0.60499 0.32257 -0.06903 0.07809 -0.10328 + 4320 CB . ASP B 245 ? 0.44475 0.66157 0.29877 -0.09152 0.07294 -0.12284 + 4321 CG . ASP B 245 ? 0.61400 0.84928 0.43419 -0.09482 0.08413 -0.14287 + 4322 OD1 . ASP B 245 ? 0.72123 0.96590 0.55429 -0.08084 0.09881 -0.16055 + 4323 OD2 . ASP B 245 ? 0.71270 0.94617 0.50258 -0.10779 0.07438 -0.13526 + 4324 N . HIS B 246 ? 0.45989 0.66280 0.36463 -0.09281 0.05946 -0.07533 + 4325 CA . HIS B 246 ? 0.35118 0.53668 0.28149 -0.08696 0.05270 -0.06431 + 4326 C . HIS B 246 ? 0.38472 0.58781 0.33268 -0.08442 0.06029 -0.05776 + 4327 O . HIS B 246 ? 0.32313 0.51858 0.29339 -0.07352 0.05984 -0.05871 + 4328 CB . HIS B 246 ? 0.42651 0.59592 0.35073 -0.09613 0.03869 -0.04675 + 4329 CG . HIS B 246 ? 0.45041 0.60371 0.36841 -0.09702 0.02806 -0.05172 + 4330 ND1 . HIS B 246 ? 0.51131 0.65833 0.41943 -0.10551 0.01483 -0.03883 + 4331 CD2 . HIS B 246 ? 0.34329 0.48570 0.26631 -0.09112 0.02724 -0.06783 + 4332 CE1 . HIS B 246 ? 0.38823 0.52605 0.29724 -0.10518 0.00616 -0.04692 + 4333 NE2 . HIS B 246 ? 0.52000 0.65352 0.43705 -0.09786 0.01365 -0.06477 + 4334 N . VAL B 247 ? 0.42288 0.65057 0.36084 -0.09591 0.06635 -0.04988 + 4335 CA . VAL B 247 ? 0.36569 0.61591 0.32365 -0.09607 0.07304 -0.04451 + 4336 C . VAL B 247 ? 0.34921 0.61743 0.32858 -0.07936 0.08417 -0.06217 + 4337 O . VAL B 247 ? 0.31163 0.58557 0.31708 -0.07093 0.08312 -0.06015 + 4338 CB . VAL B 247 ? 0.39965 0.67531 0.34329 -0.11467 0.07891 -0.03244 + 4339 CG1 . VAL B 247 ? 0.29941 0.60158 0.26859 -0.11749 0.08445 -0.02671 + 4340 CG2 . VAL B 247 ? 0.34676 0.59842 0.27023 -0.12906 0.06542 -0.01366 + 4341 N . ASP B 248 ? 0.38800 0.66416 0.35626 -0.07344 0.09379 -0.08042 + 4342 CA . ASP B 248 ? 0.41035 0.69938 0.40066 -0.05426 0.10429 -0.09960 + 4343 C . ASP B 248 ? 0.35750 0.61300 0.36633 -0.03872 0.09408 -0.10257 + 4344 O . ASP B 248 ? 0.40137 0.66390 0.43828 -0.02352 0.09592 -0.10601 + 4345 CB . ASP B 248 ? 0.46550 0.76425 0.43513 -0.05119 0.11664 -0.12164 + 4346 CG . ASP B 248 ? 0.59909 0.93358 0.56002 -0.06024 0.12888 -0.11866 + 4347 OD1 . ASP B 248 ? 0.59266 0.95381 0.58171 -0.05230 0.13710 -0.11868 + 4348 OD2 . ASP B 248 ? 0.65332 0.98488 0.58124 -0.07499 0.12696 -0.11320 + 4349 N . ILE B 249 ? 0.32794 0.54857 0.32256 -0.04296 0.08274 -0.09950 + 4350 CA . ILE B 249 ? 0.38991 0.57816 0.39928 -0.03175 0.07427 -0.10006 + 4351 C . ILE B 249 ? 0.28818 0.47483 0.31492 -0.03014 0.06766 -0.08260 + 4352 O . ILE B 249 ? 0.39263 0.56791 0.43773 -0.01685 0.06485 -0.08273 + 4353 CB . ILE B 249 ? 0.39375 0.55254 0.38626 -0.03998 0.06487 -0.09999 + 4354 CG1 . ILE B 249 ? 0.39676 0.55203 0.37380 -0.03864 0.06917 -0.12198 + 4355 CG2 . ILE B 249 ? 0.44519 0.57372 0.45236 -0.03436 0.05651 -0.09315 + 4356 CD1 . ILE B 249 ? 0.47665 0.61404 0.43434 -0.05113 0.05857 -0.12209 + 4357 N . LEU B 250 ? 0.41261 0.60881 0.43190 -0.04377 0.06413 -0.06746 + 4358 CA . LEU B 250 ? 0.29345 0.48838 0.32428 -0.04437 0.05732 -0.05335 + 4359 C . LEU B 250 ? 0.32517 0.55213 0.37726 -0.03907 0.06143 -0.05356 + 4360 O . LEU B 250 ? 0.35304 0.58292 0.41343 -0.04168 0.05416 -0.04263 + 4361 CB . LEU B 250 ? 0.30306 0.49241 0.31871 -0.06063 0.05127 -0.03949 + 4362 CG . LEU B 250 ? 0.36770 0.52875 0.36955 -0.06432 0.04494 -0.03662 + 4363 CD1 . LEU B 250 ? 0.32951 0.48727 0.31859 -0.07800 0.03934 -0.02418 + 4364 CD2 . LEU B 250 ? 0.31670 0.45411 0.32704 -0.05564 0.04034 -0.03432 + 4365 N . GLY B 251 ? 0.33818 0.59079 0.40024 -0.03142 0.07265 -0.06685 + 4366 CA . GLY B 251 ? 0.30519 0.59717 0.39315 -0.02646 0.07815 -0.06777 + 4367 C . GLY B 251 ? 0.38600 0.67547 0.49946 -0.01199 0.06853 -0.06308 + 4368 O . GLY B 251 ? 0.30804 0.61631 0.43427 -0.01799 0.06181 -0.05209 + 4369 N . PRO B 252 ? 0.42197 0.68728 0.54262 0.00648 0.06626 -0.07079 + 4370 CA . PRO B 252 ? 0.35680 0.61683 0.49880 0.02083 0.05497 -0.06326 + 4371 C . PRO B 252 ? 0.34765 0.58958 0.47639 0.00990 0.04109 -0.04538 + 4372 O . PRO B 252 ? 0.28805 0.54437 0.43191 0.01343 0.03123 -0.03655 + 4373 CB . PRO B 252 ? 0.36834 0.59360 0.51184 0.03824 0.05487 -0.07282 + 4374 CG . PRO B 252 ? 0.33590 0.56856 0.47272 0.03890 0.06947 -0.09257 + 4375 CD . PRO B 252 ? 0.41745 0.66283 0.52971 0.01566 0.07371 -0.08776 + 4376 N . LEU B 253 ? 0.27100 0.48330 0.37234 -0.00259 0.03968 -0.04082 + 4377 CA . LEU B 253 ? 0.38861 0.58515 0.47573 -0.01221 0.02925 -0.02703 + 4378 C . LEU B 253 ? 0.34664 0.57076 0.43677 -0.02590 0.02593 -0.02135 + 4379 O . LEU B 253 ? 0.30707 0.53096 0.39668 -0.02865 0.01492 -0.01286 + 4380 CB . LEU B 253 ? 0.29807 0.46318 0.36078 -0.02141 0.03059 -0.02523 + 4381 CG . LEU B 253 ? 0.40673 0.53930 0.46499 -0.01313 0.03028 -0.02572 + 4382 CD1 . LEU B 253 ? 0.22952 0.34072 0.26967 -0.02396 0.03141 -0.02288 + 4383 CD2 . LEU B 253 ? 0.27358 0.39465 0.33573 -0.00371 0.02191 -0.01593 + 4384 N . SER B 254 ? 0.38175 0.62896 0.47308 -0.03626 0.03478 -0.02560 + 4385 CA . SER B 254 ? 0.29947 0.57128 0.39482 -0.05277 0.03199 -0.01887 + 4386 C . SER B 254 ? 0.35083 0.65896 0.47698 -0.04688 0.02709 -0.01782 + 4387 O . SER B 254 ? 0.34159 0.65780 0.47103 -0.05757 0.01594 -0.00997 + 4388 CB . SER B 254 ? 0.35684 0.64613 0.44563 -0.06585 0.04376 -0.02127 + 4389 OG . SER B 254 ? 0.38679 0.70245 0.48356 -0.08346 0.04215 -0.01352 + 4390 N . ALA B 255 ? 0.28167 0.61218 0.43222 -0.02934 0.03427 -0.02670 + 4391 CA . ALA B 255 ? 0.35882 0.72926 0.54580 -0.02061 0.02913 -0.02584 + 4392 C . ALA B 255 ? 0.32421 0.67620 0.51296 -0.01044 0.01043 -0.01726 + 4393 O . ALA B 255 ? 0.29593 0.67555 0.50513 -0.01254 -0.00176 -0.01092 + 4394 CB . ALA B 255 ? 0.24669 0.64421 0.46096 -0.00094 0.04294 -0.03967 + 4395 N . GLN B 256 ? 0.30544 0.61293 0.47278 -0.00070 0.00740 -0.01610 + 4396 CA . GLN B 256 ? 0.31461 0.60240 0.47699 0.00757 -0.00936 -0.00569 + 4397 C . GLN B 256 ? 0.28478 0.56599 0.42535 -0.01109 -0.02141 0.00332 + 4398 O . GLN B 256 ? 0.33933 0.62920 0.48448 -0.00940 -0.03776 0.01116 + 4399 CB . GLN B 256 ? 0.37960 0.62111 0.52209 0.01802 -0.00720 -0.00510 + 4400 CG . GLN B 256 ? 0.56254 0.77783 0.68903 0.02233 -0.02240 0.00860 + 4401 CD . GLN B 256 ? 0.67653 0.84890 0.78772 0.03076 -0.01861 0.01091 + 4402 OE1 . GLN B 256 ? 0.60895 0.77089 0.72443 0.03450 -0.00653 0.00055 + 4403 NE2 . GLN B 256 ? 0.58198 0.72958 0.67367 0.03199 -0.02917 0.02474 + 4404 N . THR B 257 ? 0.29519 0.56006 0.41152 -0.02841 -0.01487 0.00167 + 4405 CA . THR B 257 ? 0.24677 0.49937 0.34090 -0.04541 -0.02494 0.00677 + 4406 C . THR B 257 ? 0.33475 0.62056 0.44442 -0.06307 -0.02853 0.00689 + 4407 O . THR B 257 ? 0.32103 0.59994 0.41752 -0.07686 -0.04083 0.00995 + 4408 CB . THR B 257 ? 0.29867 0.51308 0.36139 -0.05311 -0.01729 0.00521 + 4409 OG1 . THR B 257 ? 0.23314 0.45575 0.30024 -0.06064 -0.00496 0.00059 + 4410 CG2 . THR B 257 ? 0.27676 0.46102 0.32659 -0.03917 -0.01339 0.00622 + 4411 N . GLY B 258 ? 0.39030 0.71168 0.52664 -0.06417 -0.01766 0.00313 + 4412 CA . GLY B 258 ? 0.31700 0.67190 0.46949 -0.08423 -0.01871 0.00523 + 4413 C . GLY B 258 ? 0.35465 0.68742 0.48266 -0.10534 -0.01359 0.00715 + 4414 O . GLY B 258 ? 0.38681 0.73485 0.52130 -0.12634 -0.01847 0.01146 + 4415 N . ILE B 259 ? 0.34090 0.63780 0.44301 -0.10083 -0.00522 0.00498 + 4416 CA . ILE B 259 ? 0.28503 0.55564 0.36358 -0.11719 -0.00272 0.00815 + 4417 C . ILE B 259 ? 0.35484 0.63504 0.43244 -0.11706 0.01313 0.00654 + 4418 O . ILE B 259 ? 0.36692 0.63607 0.43884 -0.10156 0.02029 0.00057 + 4419 CB . ILE B 259 ? 0.33021 0.55258 0.37965 -0.11217 -0.00823 0.00731 + 4420 CG1 . ILE B 259 ? 0.38724 0.59960 0.42990 -0.11549 -0.02360 0.00770 + 4421 CG2 . ILE B 259 ? 0.38870 0.58427 0.41883 -0.12374 -0.00506 0.01021 + 4422 CD1 . ILE B 259 ? 0.40106 0.57376 0.41668 -0.10637 -0.02583 0.00513 + 4423 N . ALA B 260 ? 0.38779 0.68766 0.46885 -0.13602 0.01799 0.01222 + 4424 CA . ALA B 260 ? 0.29304 0.60252 0.36602 -0.13912 0.03245 0.01209 + 4425 C . ALA B 260 ? 0.31859 0.58494 0.36252 -0.13474 0.03146 0.01223 + 4426 O . ALA B 260 ? 0.32375 0.55416 0.35348 -0.13727 0.02102 0.01605 + 4427 CB . ALA B 260 ? 0.26386 0.58709 0.33572 -0.16027 0.03474 0.02194 + 4428 N . VAL B 261 ? 0.32966 0.60174 0.36596 -0.12765 0.04239 0.00661 + 4429 CA . VAL B 261 ? 0.31871 0.55616 0.33229 -0.12289 0.04020 0.00605 + 4430 C . VAL B 261 ? 0.37613 0.59095 0.37117 -0.13976 0.03307 0.01920 + 4431 O . VAL B 261 ? 0.34970 0.52999 0.33374 -0.13590 0.02481 0.02137 + 4432 CB . VAL B 261 ? 0.31958 0.57014 0.32702 -0.11517 0.05161 -0.00374 + 4433 CG1 . VAL B 261 ? 0.32802 0.54684 0.31455 -0.11276 0.04670 -0.00359 + 4434 CG2 . VAL B 261 ? 0.31271 0.57781 0.34044 -0.09592 0.05731 -0.01761 + 4435 N . LEU B 262 ? 0.34885 0.58291 0.34185 -0.15849 0.03642 0.02891 + 4436 CA . LEU B 262 ? 0.35910 0.56733 0.33479 -0.17529 0.02800 0.04400 + 4437 C . LEU B 262 ? 0.37556 0.55645 0.35631 -0.18017 0.01500 0.04762 + 4438 O . LEU B 262 ? 0.38520 0.53032 0.35241 -0.18594 0.00543 0.05604 + 4439 CB . LEU B 262 ? 0.29811 0.52450 0.26707 -0.18858 0.03261 0.05275 + 4440 CG . LEU B 262 ? 0.34755 0.58927 0.29966 -0.18563 0.04236 0.05005 + 4441 CD1 . LEU B 262 ? 0.35527 0.61780 0.30187 -0.19877 0.04815 0.05796 + 4442 CD2 . LEU B 262 ? 0.38397 0.59561 0.31230 -0.18638 0.03468 0.05697 + 4443 N . ASP B 263 ? 0.33760 0.53366 0.33693 -0.17718 0.01338 0.04070 + 4444 CA . ASP B 263 ? 0.35378 0.52196 0.35285 -0.18006 0.00029 0.04008 + 4445 C . ASP B 263 ? 0.38529 0.51900 0.37323 -0.16127 -0.00362 0.03225 + 4446 O . ASP B 263 ? 0.42537 0.52295 0.40233 -0.16306 -0.01228 0.03311 + 4447 CB . ASP B 263 ? 0.30430 0.50189 0.32466 -0.18235 -0.00250 0.03526 + 4448 CG . ASP B 263 ? 0.43287 0.66077 0.46658 -0.19917 0.00018 0.04283 + 4449 OD1 . ASP B 263 ? 0.50681 0.73080 0.52898 -0.20691 0.00550 0.05153 + 4450 OD2 . ASP B 263 ? 0.34018 0.59269 0.39398 -0.20123 -0.00402 0.04008 + 4451 N . MET B 264 ? 0.35305 0.49723 0.34485 -0.14336 0.00343 0.02412 + 4452 CA . MET B 264 ? 0.40354 0.51957 0.38667 -0.12788 0.00214 0.01856 + 4453 C . MET B 264 ? 0.35902 0.45235 0.33068 -0.12854 0.00096 0.02382 + 4454 O . MET B 264 ? 0.36956 0.43530 0.33594 -0.12081 -0.00279 0.02172 + 4455 CB . MET B 264 ? 0.32846 0.45927 0.31965 -0.11165 0.00936 0.01074 + 4456 CG . MET B 264 ? 0.29880 0.40500 0.28384 -0.09818 0.00928 0.00639 + 4457 SD . MET B 264 ? 0.39044 0.47882 0.36796 -0.09579 0.00232 0.00379 + 4458 CE . MET B 264 ? 0.36692 0.48103 0.35666 -0.08785 0.00241 0.00182 + 4459 N . CYS B 265 ? 0.32431 0.43087 0.29202 -0.13717 0.00404 0.03082 + 4460 CA . CYS B 265 ? 0.32627 0.41219 0.28235 -0.13877 -0.00077 0.03872 + 4461 C . CYS B 265 ? 0.42401 0.47770 0.37488 -0.14686 -0.01139 0.04692 + 4462 O . CYS B 265 ? 0.40798 0.43445 0.35606 -0.13891 -0.01758 0.04853 + 4463 CB . CYS B 265 ? 0.41377 0.52119 0.36050 -0.14907 0.00371 0.04606 + 4464 SG . CYS B 265 ? 0.38864 0.52390 0.33691 -0.13738 0.01490 0.03297 + 4465 N . ALA B 266 ? 0.33977 0.39617 0.29190 -0.16257 -0.01408 0.05154 + 4466 CA . ALA B 266 ? 0.40872 0.42902 0.35585 -0.17149 -0.02527 0.05717 + 4467 C . ALA B 266 ? 0.46056 0.45413 0.40841 -0.15658 -0.02880 0.04392 + 4468 O . ALA B 266 ? 0.41977 0.37625 0.36272 -0.15381 -0.03654 0.04470 + 4469 CB . ALA B 266 ? 0.42963 0.46132 0.38067 -0.19388 -0.02775 0.06319 + 4470 N . SER B 267 ? 0.38721 0.39835 0.34015 -0.14633 -0.02293 0.03187 + 4471 CA . SER B 267 ? 0.39256 0.38167 0.34127 -0.13281 -0.02385 0.01977 + 4472 C . SER B 267 ? 0.38830 0.36604 0.33854 -0.11580 -0.01954 0.01770 + 4473 O . SER B 267 ? 0.44828 0.39923 0.39547 -0.10648 -0.02107 0.01120 + 4474 CB . SER B 267 ? 0.45212 0.46336 0.40306 -0.12802 -0.02009 0.01123 + 4475 OG . SER B 267 ? 0.42434 0.44464 0.37669 -0.14318 -0.02724 0.01170 + 4476 N . LEU B 268 ? 0.40997 0.40931 0.36628 -0.11172 -0.01408 0.02189 + 4477 CA . LEU B 268 ? 0.35714 0.35012 0.31897 -0.09849 -0.01222 0.02125 + 4478 C . LEU B 268 ? 0.37407 0.34231 0.33533 -0.09967 -0.02167 0.02997 + 4479 O . LEU B 268 ? 0.46186 0.41498 0.43088 -0.08646 -0.02267 0.02675 + 4480 CB . LEU B 268 ? 0.39469 0.41451 0.36122 -0.09684 -0.00690 0.02264 + 4481 CG . LEU B 268 ? 0.26144 0.27972 0.23641 -0.08660 -0.00738 0.02279 + 4482 CD1 . LEU B 268 ? 0.34650 0.35633 0.33028 -0.07334 -0.00171 0.01400 + 4483 CD2 . LEU B 268 ? 0.26925 0.31101 0.24549 -0.08770 -0.00375 0.02160 + 4484 N . LYS B 269 ? 0.32171 0.28654 0.27545 -0.11520 -0.02859 0.04219 + 4485 CA . LYS B 269 ? 0.44258 0.37929 0.39417 -0.11718 -0.04005 0.05408 + 4486 C . LYS B 269 ? 0.50000 0.39920 0.45408 -0.10927 -0.04490 0.04645 + 4487 O . LYS B 269 ? 0.57278 0.45038 0.53496 -0.09626 -0.05054 0.04772 + 4488 CB . LYS B 269 ? 0.42422 0.36270 0.36405 -0.13899 -0.04545 0.07046 + 4489 CG . LYS B 269 ? 0.50864 0.41491 0.44334 -0.14302 -0.05935 0.08741 + 4490 CD . LYS B 269 ? 0.60143 0.51161 0.52159 -0.16804 -0.06277 0.10626 + 4491 CE . LYS B 269 ? 0.70720 0.58253 0.62547 -0.18221 -0.07077 0.11090 + 4492 NZ . LYS B 269 ? 0.71911 0.55719 0.62874 -0.19030 -0.08572 0.13290 + 4493 N . GLU B 270 ? 0.44013 0.33208 0.38797 -0.11613 -0.04331 0.03711 + 4494 CA . GLU B 270 ? 0.53298 0.38717 0.47817 -0.10952 -0.04750 0.02589 + 4495 C . GLU B 270 ? 0.53674 0.39120 0.48924 -0.08643 -0.03834 0.01092 + 4496 O . GLU B 270 ? 0.48431 0.30880 0.44084 -0.07357 -0.04066 0.00371 + 4497 CB . GLU B 270 ? 0.47036 0.32106 0.40472 -0.12415 -0.04931 0.01802 + 4498 CG . GLU B 270 ? 0.66406 0.50883 0.59486 -0.14905 -0.05896 0.03248 + 4499 CD . GLU B 270 ? 0.80677 0.60242 0.73503 -0.15270 -0.07158 0.03983 + 4500 OE1 . GLU B 270 ? 1.00860 0.76702 0.93189 -0.14791 -0.07654 0.02573 + 4501 OE2 . GLU B 270 ? 0.76256 0.55477 0.69199 -0.15992 -0.07703 0.05953 + 4502 N . LEU B 271 ? 0.46823 0.35607 0.42374 -0.08089 -0.02716 0.00614 + 4503 CA . LEU B 271 ? 0.58339 0.47602 0.54681 -0.06200 -0.01655 -0.00534 + 4504 C . LEU B 271 ? 0.54141 0.43246 0.52467 -0.04902 -0.01870 0.00041 + 4505 O . LEU B 271 ? 0.45401 0.33507 0.44804 -0.03254 -0.01366 -0.00910 + 4506 CB . LEU B 271 ? 0.45280 0.37862 0.41565 -0.06169 -0.00588 -0.00777 + 4507 CG . LEU B 271 ? 0.41694 0.34622 0.36287 -0.06795 -0.00322 -0.01557 + 4508 CD1 . LEU B 271 ? 0.33939 0.29933 0.28792 -0.06778 0.00406 -0.01310 + 4509 CD2 . LEU B 271 ? 0.43008 0.33929 0.36417 -0.05832 0.00208 -0.03052 + 4510 N . LEU B 272 ? 0.39726 0.30051 0.38581 -0.05597 -0.02633 0.01557 + 4511 CA . LEU B 272 ? 0.44168 0.34565 0.44912 -0.04481 -0.03254 0.02300 + 4512 C . LEU B 272 ? 0.44440 0.31021 0.45640 -0.03783 -0.04392 0.02624 + 4513 O . LEU B 272 ? 0.49142 0.35212 0.52486 -0.01952 -0.04509 0.02330 + 4514 CB . LEU B 272 ? 0.38305 0.30802 0.38778 -0.05587 -0.03968 0.03805 + 4515 CG . LEU B 272 ? 0.36482 0.32443 0.36849 -0.06013 -0.02996 0.03390 + 4516 CD1 . LEU B 272 ? 0.47155 0.44719 0.46786 -0.07080 -0.03770 0.04612 + 4517 CD2 . LEU B 272 ? 0.37511 0.34957 0.39917 -0.04577 -0.02125 0.02442 + 4518 N . GLN B 273 ? 0.51610 0.35474 0.51099 -0.05213 -0.05264 0.03231 + 4519 CA . GLN B 273 ? 0.49432 0.28931 0.49210 -0.04771 -0.06595 0.03765 + 4520 C . GLN B 273 ? 0.59799 0.36268 0.59719 -0.03400 -0.06060 0.01659 + 4521 O . GLN B 273 ? 0.67083 0.40213 0.68224 -0.01939 -0.06832 0.01518 + 4522 CB . GLN B 273 ? 0.57584 0.35174 0.55463 -0.07193 -0.07757 0.05414 + 4523 CG . GLN B 273 ? 0.58494 0.38597 0.55802 -0.08515 -0.08323 0.07573 + 4524 CD . GLN B 273 ? 0.66296 0.45077 0.61677 -0.11144 -0.09081 0.09243 + 4525 OE1 . GLN B 273 ? 0.61941 0.39398 0.56523 -0.12403 -0.08876 0.08558 + 4526 NE2 . GLN B 273 ? 0.73614 0.52929 0.68176 -0.12146 -0.09995 0.11508 + 4527 N . ASN B 274 ? 0.49815 0.27243 0.48388 -0.03751 -0.04826 -0.00024 + 4528 CA . ASN B 274 ? 0.59500 0.34013 0.57373 -0.02705 -0.04298 -0.02226 + 4529 C . ASN B 274 ? 0.51979 0.29041 0.50333 -0.01015 -0.02395 -0.03994 + 4530 O . ASN B 274 ? 0.65249 0.40311 0.62617 -0.00054 -0.01660 -0.06038 + 4531 CB . ASN B 274 ? 0.55879 0.28632 0.51138 -0.04791 -0.04755 -0.02796 + 4532 CG . ASN B 274 ? 0.63068 0.33556 0.57874 -0.06897 -0.06451 -0.00918 + 4533 OD1 . ASN B 274 ? 0.74800 0.46615 0.68398 -0.09154 -0.06731 -0.00272 + 4534 ND2 . ASN B 274 ? 0.74282 0.41495 0.70217 -0.06184 -0.07595 0.00108 + 4535 N . GLY B 275 ? 0.46624 0.27886 0.46271 -0.00747 -0.01550 -0.03305 + 4536 CA . GLY B 275 ? 0.51022 0.34773 0.50930 0.00393 0.00323 -0.04669 + 4537 C . GLY B 275 ? 0.55096 0.39236 0.52010 -0.00801 0.00977 -0.05566 + 4538 O . GLY B 275 ? 0.58991 0.42159 0.54139 -0.02528 -0.00038 -0.05116 + 4539 N . MET B 276 ? 0.46220 0.32049 0.42679 0.00104 0.02676 -0.06737 + 4540 CA . MET B 276 ? 0.55973 0.42373 0.49445 -0.00819 0.03249 -0.07443 + 4541 C . MET B 276 ? 0.57764 0.41489 0.48740 -0.00172 0.03808 -0.09628 + 4542 O . MET B 276 ? 0.65223 0.49550 0.53398 -0.00718 0.04375 -0.10339 + 4543 CB . MET B 276 ? 0.51625 0.41682 0.45585 -0.00653 0.04671 -0.06914 + 4544 CG . MET B 276 ? 0.55016 0.47315 0.49707 -0.01914 0.03966 -0.05203 + 4545 SD . MET B 276 ? 0.54508 0.50307 0.50454 -0.01637 0.05454 -0.04522 + 4546 CE . MET B 276 ? 0.49677 0.46680 0.49578 -0.00840 0.05248 -0.03834 + 4547 N . ASN B 277 ? 0.63142 0.43771 0.54913 0.01032 0.03568 -0.10749 + 4548 CA . ASN B 277 ? 0.67545 0.44883 0.56734 0.01660 0.03930 -0.13201 + 4549 C . ASN B 277 ? 0.67591 0.46928 0.55008 0.02657 0.06187 -0.14700 + 4550 O . ASN B 277 ? 0.68809 0.46231 0.52661 0.02555 0.06527 -0.16662 + 4551 CB . ASN B 277 ? 0.85087 0.59859 0.71222 -0.00419 0.02226 -0.13495 + 4552 CG . ASN B 277 ? 0.85481 0.56283 0.72625 -0.01044 0.00310 -0.13089 + 4553 OD1 . ASN B 277 ? 0.80494 0.52015 0.69993 -0.01595 -0.00624 -0.10973 + 4554 ND2 . ASN B 277 ? 0.87428 0.53806 0.72493 -0.01106 -0.00335 -0.15104 + 4555 N . GLY B 278 ? 0.59399 0.42581 0.49059 0.03445 0.07722 -0.13781 + 4556 CA . GLY B 278 ? 0.68421 0.53937 0.56376 0.03984 0.09974 -0.14674 + 4557 C . GLY B 278 ? 0.61956 0.48981 0.46641 0.02249 0.09849 -0.13779 + 4558 O . GLY B 278 ? 0.61033 0.49757 0.43635 0.02443 0.11617 -0.14240 + 4559 N . ARG B 279 ? 0.59226 0.45802 0.43448 0.00600 0.07849 -0.12440 + 4560 CA . ARG B 279 ? 0.52345 0.40538 0.34133 -0.00793 0.07505 -0.11427 + 4561 C . ARG B 279 ? 0.53505 0.45030 0.37801 -0.00929 0.08141 -0.09414 + 4562 O . ARG B 279 ? 0.50919 0.43526 0.38816 -0.00312 0.08406 -0.08714 + 4563 CB . ARG B 279 ? 0.55803 0.42561 0.36491 -0.02414 0.05178 -0.10997 + 4564 CG . ARG B 279 ? 0.59776 0.42719 0.38739 -0.02620 0.04114 -0.12833 + 4565 CD . ARG B 279 ? 0.74940 0.57125 0.53069 -0.04604 0.01854 -0.12229 + 4566 NE . ARG B 279 ? 0.88101 0.69890 0.62225 -0.05494 0.01254 -0.13274 + 4567 CZ . ARG B 279 ? 0.92148 0.70675 0.63449 -0.05878 0.00510 -0.15375 + 4568 NH1 . ARG B 279 ? 1.00069 0.75049 0.72253 -0.05381 0.00290 -0.16667 + 4569 NH2 . ARG B 279 ? 0.86362 0.64969 0.53771 -0.06779 -0.00188 -0.16213 + 4570 N . THR B 280 ? 0.55214 0.48184 0.37520 -0.01764 0.08209 -0.08478 + 4571 CA . THR B 280 ? 0.48239 0.43751 0.32537 -0.02017 0.08690 -0.06670 + 4572 C . THR B 280 ? 0.45737 0.41663 0.30109 -0.03136 0.06923 -0.05375 + 4573 O . THR B 280 ? 0.43318 0.38195 0.25678 -0.03855 0.05543 -0.05717 + 4574 CB . THR B 280 ? 0.50369 0.47228 0.32684 -0.01916 0.10463 -0.06361 + 4575 OG1 . THR B 280 ? 0.51451 0.47519 0.29560 -0.02651 0.09722 -0.06374 + 4576 CG2 . THR B 280 ? 0.45894 0.42919 0.28212 -0.00745 0.12568 -0.07840 + 4577 N . ILE B 281 ? 0.45223 0.42837 0.32158 -0.03271 0.06980 -0.04008 + 4578 CA . ILE B 281 ? 0.45869 0.44289 0.33267 -0.04016 0.05707 -0.02864 + 4579 C . ILE B 281 ? 0.49014 0.48696 0.36871 -0.03976 0.06536 -0.01670 + 4580 O . ILE B 281 ? 0.43285 0.43811 0.33480 -0.03732 0.07445 -0.01326 + 4581 CB . ILE B 281 ? 0.42992 0.41735 0.33088 -0.04287 0.04752 -0.02577 + 4582 CG1 . ILE B 281 ? 0.38578 0.35624 0.28129 -0.04573 0.03818 -0.03452 + 4583 CG2 . ILE B 281 ? 0.35521 0.35532 0.26297 -0.04840 0.03844 -0.01626 + 4584 CD1 . ILE B 281 ? 0.43445 0.40650 0.35208 -0.04975 0.02980 -0.02935 + 4585 N . LEU B 282 ? 0.42949 0.42640 0.28638 -0.04277 0.06070 -0.00964 + 4586 CA . LEU B 282 ? 0.40603 0.40806 0.26221 -0.04310 0.06738 0.00380 + 4587 C . LEU B 282 ? 0.39583 0.40059 0.24931 -0.04150 0.08750 0.00357 + 4588 O . LEU B 282 ? 0.37973 0.39134 0.25268 -0.04308 0.09595 0.01253 + 4589 CB . LEU B 282 ? 0.38819 0.39685 0.27529 -0.04349 0.06231 0.01162 + 4590 CG . LEU B 282 ? 0.42553 0.43747 0.31703 -0.04398 0.04590 0.01419 + 4591 CD1 . LEU B 282 ? 0.36244 0.37999 0.28249 -0.04273 0.04438 0.01798 + 4592 CD2 . LEU B 282 ? 0.50039 0.50931 0.36750 -0.04374 0.03817 0.02279 + 4593 N . GLY B 283 ? 0.41527 0.41555 0.24567 -0.03887 0.09584 -0.00793 + 4594 CA . GLY B 283 ? 0.40559 0.41369 0.23365 -0.03640 0.11793 -0.01001 + 4595 C . GLY B 283 ? 0.45821 0.47778 0.32642 -0.03100 0.12757 -0.01594 + 4596 O . GLY B 283 ? 0.48433 0.51770 0.36082 -0.02920 0.14700 -0.01613 + 4597 N . SER B 284 ? 0.45589 0.47275 0.34982 -0.02887 0.11439 -0.01972 + 4598 CA . SER B 284 ? 0.37506 0.40284 0.30746 -0.02355 0.11859 -0.02334 + 4599 C . SER B 284 ? 0.42249 0.43740 0.35657 -0.01549 0.11217 -0.03746 + 4600 O . SER B 284 ? 0.39195 0.39069 0.31148 -0.01867 0.09683 -0.03997 + 4601 CB . SER B 284 ? 0.38660 0.42104 0.34690 -0.02901 0.10739 -0.01324 + 4602 OG . SER B 284 ? 0.49761 0.54133 0.49147 -0.02438 0.10580 -0.01669 + 4603 N . ALA B 285 ? 0.45029 0.47253 0.40471 -0.00520 0.12367 -0.04611 + 4604 CA . ALA B 285 ? 0.48540 0.49208 0.44829 0.00459 0.11665 -0.05812 + 4605 C . ALA B 285 ? 0.43535 0.44638 0.43364 0.00527 0.10279 -0.05064 + 4606 O . ALA B 285 ? 0.52121 0.51808 0.53031 0.01344 0.09495 -0.05673 + 4607 CB . ALA B 285 ? 0.38680 0.39829 0.35549 0.01902 0.13570 -0.07290 + 4608 N . LEU B 286 ? 0.40180 0.42966 0.41614 -0.00322 0.09884 -0.03770 + 4609 CA . LEU B 286 ? 0.35704 0.39033 0.39787 -0.00496 0.08459 -0.03045 + 4610 C . LEU B 286 ? 0.38483 0.41473 0.41225 -0.01753 0.07255 -0.02193 + 4611 O . LEU B 286 ? 0.38939 0.41846 0.39724 -0.02359 0.07629 -0.01948 + 4612 CB . LEU B 286 ? 0.38004 0.44079 0.45821 -0.00269 0.09130 -0.02609 + 4613 CG . LEU B 286 ? 0.48659 0.56022 0.58889 0.01166 0.10488 -0.03440 + 4614 CD1 . LEU B 286 ? 0.47166 0.57951 0.61081 0.00923 0.11403 -0.02858 + 4615 CD2 . LEU B 286 ? 0.35168 0.41238 0.46925 0.02397 0.09221 -0.03862 + 4616 N . LEU B 287 ? 0.32412 0.35272 0.36191 -0.02057 0.05806 -0.01718 + 4617 CA . LEU B 287 ? 0.29412 0.32445 0.32314 -0.03109 0.04885 -0.01099 + 4618 C . LEU B 287 ? 0.28953 0.33691 0.33417 -0.03527 0.05244 -0.00681 + 4619 O . LEU B 287 ? 0.33164 0.39173 0.40081 -0.03379 0.05127 -0.00539 + 4620 CB . LEU B 287 ? 0.23615 0.26045 0.26662 -0.03431 0.03411 -0.00711 + 4621 CG . LEU B 287 ? 0.34442 0.34686 0.35918 -0.03381 0.02847 -0.00979 + 4622 CD1 . LEU B 287 ? 0.30314 0.29891 0.32009 -0.03871 0.01432 -0.00210 + 4623 CD2 . LEU B 287 ? 0.35273 0.35002 0.34395 -0.04071 0.02952 -0.01223 + 4624 N . GLU B 288 ? 0.28330 0.32992 0.31542 -0.04055 0.05521 -0.00478 + 4625 CA . GLU B 288 ? 0.27739 0.33277 0.32197 -0.04525 0.05897 -0.00139 + 4626 C . GLU B 288 ? 0.29144 0.34889 0.33883 -0.05079 0.04816 -0.00152 + 4627 O . GLU B 288 ? 0.27854 0.33117 0.31090 -0.05188 0.04261 -0.00246 + 4628 CB . GLU B 288 ? 0.30583 0.35469 0.33474 -0.04655 0.06737 0.00208 + 4629 CG . GLU B 288 ? 0.43332 0.48450 0.47456 -0.05257 0.07069 0.00705 + 4630 CD . GLU B 288 ? 0.39532 0.46044 0.46096 -0.05505 0.07948 0.00861 + 4631 OE1 . GLU B 288 ? 0.52421 0.59537 0.58873 -0.05073 0.09091 0.00827 + 4632 OE2 . GLU B 288 ? 0.43304 0.50486 0.51981 -0.06147 0.07508 0.00895 + 4633 N . ASP B 289 ? 0.26618 0.33295 0.33308 -0.05492 0.04561 -0.00160 + 4634 CA . ASP B 289 ? 0.33490 0.40396 0.40149 -0.06029 0.03529 -0.00461 + 4635 C . ASP B 289 ? 0.28581 0.35303 0.36102 -0.06636 0.03645 -0.00688 + 4636 O . ASP B 289 ? 0.28716 0.35682 0.36431 -0.07147 0.02813 -0.01224 + 4637 CB . ASP B 289 ? 0.32048 0.39969 0.39806 -0.06106 0.02494 -0.00402 + 4638 CG . ASP B 289 ? 0.35935 0.45235 0.46568 -0.06278 0.02489 -0.00300 + 4639 OD1 . ASP B 289 ? 0.35787 0.45468 0.47706 -0.06006 0.03654 -0.00110 + 4640 OD2 . ASP B 289 ? 0.49532 0.59791 0.61119 -0.06780 0.01303 -0.00398 + 4641 N . GLU B 290 ? 0.23597 0.29647 0.31378 -0.06683 0.04606 -0.00288 + 4642 CA . GLU B 290 ? 0.28257 0.33539 0.36987 -0.07394 0.04679 -0.00320 + 4643 C . GLU B 290 ? 0.34379 0.37815 0.41549 -0.07073 0.04764 -0.00317 + 4644 O . GLU B 290 ? 0.28442 0.30500 0.36144 -0.07496 0.05018 0.00015 + 4645 CB . GLU B 290 ? 0.27069 0.32923 0.37591 -0.07931 0.05676 0.00434 + 4646 CG . GLU B 290 ? 0.30403 0.38499 0.43597 -0.08288 0.05453 0.00333 + 4647 CD . GLU B 290 ? 0.51815 0.60803 0.67544 -0.09331 0.06275 0.00922 + 4648 OE1 . GLU B 290 ? 0.61368 0.69824 0.76484 -0.09432 0.07652 0.01742 + 4649 OE2 . GLU B 290 ? 0.45320 0.55643 0.63576 -0.10210 0.05485 0.00643 + 4650 N . PHE B 291 ? 0.25247 0.28659 0.30771 -0.06355 0.04482 -0.00585 + 4651 CA . PHE B 291 ? 0.22833 0.25073 0.27429 -0.05792 0.04370 -0.00698 + 4652 C . PHE B 291 ? 0.26692 0.29664 0.30885 -0.05561 0.03795 -0.01805 + 4653 O . PHE B 291 ? 0.22570 0.26872 0.26007 -0.05515 0.03608 -0.01883 + 4654 CB . PHE B 291 ? 0.26607 0.28736 0.29795 -0.05179 0.04647 0.00092 + 4655 CG . PHE B 291 ? 0.26931 0.28251 0.29796 -0.05389 0.05377 0.01190 + 4656 CD1 . PHE B 291 ? 0.29088 0.28677 0.31913 -0.05410 0.05477 0.01965 + 4657 CD2 . PHE B 291 ? 0.30196 0.32389 0.32677 -0.05535 0.06025 0.01468 + 4658 CE1 . PHE B 291 ? 0.34786 0.33725 0.36910 -0.05820 0.06267 0.03223 + 4659 CE2 . PHE B 291 ? 0.37210 0.39008 0.39085 -0.05776 0.06988 0.02395 + 4660 CZ . PHE B 291 ? 0.40310 0.40581 0.41852 -0.06041 0.07137 0.03389 + 4661 N . THR B 292 ? 0.25206 0.27197 0.29803 -0.05477 0.03589 -0.02682 + 4662 CA . THR B 292 ? 0.29317 0.32113 0.33320 -0.05107 0.03373 -0.03931 + 4663 C . THR B 292 ? 0.27375 0.30759 0.31043 -0.04073 0.03589 -0.03742 + 4664 O . THR B 292 ? 0.34199 0.36774 0.37995 -0.03597 0.03652 -0.02737 + 4665 CB . THR B 292 ? 0.34029 0.35281 0.38524 -0.05176 0.03168 -0.05242 + 4666 OG1 . THR B 292 ? 0.41054 0.40287 0.46189 -0.04293 0.03331 -0.05062 + 4667 CG2 . THR B 292 ? 0.35037 0.35576 0.40398 -0.06387 0.02783 -0.05189 + 4668 N . PRO B 293 ? 0.24406 0.29503 0.27644 -0.03788 0.03684 -0.04625 + 4669 CA . PRO B 293 ? 0.27142 0.33286 0.30821 -0.02760 0.03855 -0.04574 + 4670 C . PRO B 293 ? 0.30451 0.34756 0.35276 -0.01564 0.03796 -0.04796 + 4671 O . PRO B 293 ? 0.27495 0.32011 0.32898 -0.00707 0.03575 -0.03987 + 4672 CB . PRO B 293 ? 0.23586 0.32127 0.26839 -0.02858 0.04237 -0.05700 + 4673 CG . PRO B 293 ? 0.28042 0.36903 0.29990 -0.04159 0.04019 -0.05558 + 4674 CD . PRO B 293 ? 0.26668 0.33272 0.28942 -0.04508 0.03633 -0.05443 + 4675 N . PHE B 294 ? 0.35054 0.37345 0.40216 -0.01517 0.03800 -0.05823 + 4676 C . PHE B 294 ? 0.34214 0.31930 0.40518 -0.00661 0.03257 -0.03965 + 4677 O . PHE B 294 ? 0.37929 0.34369 0.44842 0.00427 0.02901 -0.03120 + 4678 CA A PHE B 294 ? 0.33901 0.33658 0.40212 -0.00378 0.03605 -0.05931 + 4679 CB A PHE B 294 ? 0.37504 0.35092 0.44009 -0.00508 0.03596 -0.07666 + 4680 CG A PHE B 294 ? 0.42712 0.36399 0.50247 -0.00019 0.03178 -0.07293 + 4681 CD1 A PHE B 294 ? 0.47687 0.40103 0.56454 0.01850 0.03032 -0.07588 + 4682 CD2 A PHE B 294 ? 0.47176 0.38510 0.54697 -0.01455 0.02889 -0.06521 + 4683 CE1 A PHE B 294 ? 0.44532 0.32799 0.54171 0.02285 0.02480 -0.06996 + 4684 CE2 A PHE B 294 ? 0.55007 0.42477 0.63402 -0.01302 0.02495 -0.05913 + 4685 CZ A PHE B 294 ? 0.45707 0.31338 0.54997 0.00575 0.02227 -0.06092 + 4686 CA B PHE B 294 ? 0.33922 0.33690 0.40232 -0.00376 0.03606 -0.05931 + 4687 CB B PHE B 294 ? 0.37534 0.35187 0.44024 -0.00511 0.03603 -0.07681 + 4688 CG B PHE B 294 ? 0.40718 0.40437 0.46136 -0.01024 0.03953 -0.09430 + 4689 CD1 B PHE B 294 ? 0.41556 0.43205 0.47041 0.00099 0.04573 -0.10927 + 4690 CD2 B PHE B 294 ? 0.42628 0.42651 0.46981 -0.02631 0.03664 -0.09474 + 4691 CE1 B PHE B 294 ? 0.46071 0.49721 0.50011 -0.00540 0.05017 -0.12389 + 4692 CE2 B PHE B 294 ? 0.45043 0.46885 0.47935 -0.03189 0.03788 -0.10827 + 4693 CZ B PHE B 294 ? 0.53499 0.57070 0.55895 -0.02229 0.04525 -0.12259 + 4694 N . ASP B 295 ? 0.37045 0.34591 0.42672 -0.02069 0.03370 -0.03159 + 4695 CA . ASP B 295 ? 0.37579 0.33629 0.42905 -0.02502 0.03381 -0.01321 + 4696 C . ASP B 295 ? 0.33907 0.31073 0.38378 -0.01797 0.03208 -0.00120 + 4697 O . ASP B 295 ? 0.35017 0.30571 0.39126 -0.01410 0.02930 0.01269 + 4698 CB . ASP B 295 ? 0.36086 0.32746 0.41191 -0.03966 0.03774 -0.00898 + 4699 CG . ASP B 295 ? 0.40509 0.36098 0.46662 -0.04927 0.03662 -0.01834 + 4700 OD1 . ASP B 295 ? 0.43854 0.37101 0.50653 -0.04656 0.03351 -0.02483 + 4701 OD2 . ASP B 295 ? 0.36476 0.33497 0.42920 -0.05927 0.03751 -0.01969 + 4702 N . VAL B 296 ? 0.34007 0.33824 0.37992 -0.01782 0.03235 -0.00547 + 4703 CA . VAL B 296 ? 0.32136 0.33143 0.35286 -0.01383 0.02872 0.00390 + 4704 C . VAL B 296 ? 0.34592 0.35431 0.38737 0.00045 0.02206 0.00603 + 4705 O . VAL B 296 ? 0.36443 0.36433 0.39929 0.00471 0.01609 0.01989 + 4706 CB . VAL B 296 ? 0.25576 0.29174 0.28302 -0.01879 0.02935 -0.00205 + 4707 CG1 . VAL B 296 ? 0.25325 0.30176 0.27412 -0.01610 0.02332 0.00505 + 4708 CG2 . VAL B 296 ? 0.23256 0.26708 0.25176 -0.02985 0.03383 -0.00168 + 4709 N . VAL B 297 ? 0.35017 0.36754 0.40746 0.00891 0.02286 -0.00781 + 4710 CA . VAL B 297 ? 0.36055 0.37905 0.43438 0.02601 0.01711 -0.00813 + 4711 C . VAL B 297 ? 0.45577 0.43708 0.53080 0.03231 0.01187 0.00295 + 4712 O . VAL B 297 ? 0.41670 0.39338 0.49604 0.04345 0.00259 0.01525 + 4713 CB . VAL B 297 ? 0.31334 0.34783 0.40368 0.03429 0.02288 -0.02862 + 4714 CG1 . VAL B 297 ? 0.41214 0.44323 0.52523 0.05561 0.01828 -0.03166 + 4715 CG2 . VAL B 297 ? 0.27218 0.34619 0.36147 0.02760 0.02715 -0.03422 + 4716 N . ARG B 298 ? 0.41478 0.36892 0.48614 0.02383 0.01624 0.00058 + 4717 CA . ARG B 298 ? 0.48724 0.40199 0.56041 0.02660 0.01166 0.01211 + 4718 C . ARG B 298 ? 0.55614 0.46308 0.61159 0.02149 0.00740 0.03706 + 4719 O . ARG B 298 ? 0.59176 0.47665 0.64785 0.03056 -0.00135 0.05205 + 4720 CB . ARG B 298 ? 0.55354 0.44501 0.62723 0.01349 0.01710 0.00450 + 4721 CG . ARG B 298 ? 0.63419 0.48182 0.71829 0.01845 0.01222 0.00610 + 4722 CD . ARG B 298 ? 0.69344 0.51734 0.77282 -0.00200 0.01557 0.01367 + 4723 NE . ARG B 298 ? 0.65726 0.50579 0.73390 -0.01665 0.02254 0.00154 + 4724 CZ . ARG B 298 ? 0.70977 0.55772 0.78405 -0.03539 0.02715 0.00976 + 4725 NH1 . ARG B 298 ? 0.68297 0.50836 0.75484 -0.04437 0.02812 0.03030 + 4726 NH2 . ARG B 298 ? 0.54005 0.41259 0.61543 -0.04541 0.03090 -0.00168 + 4727 N . GLN B 299 ? 0.41308 0.33676 0.45093 0.00767 0.01327 0.04170 + 4728 CA . GLN B 299 ? 0.47920 0.39694 0.49466 0.00180 0.01179 0.06258 + 4729 C . GLN B 299 ? 0.54044 0.47501 0.54877 0.01212 0.00081 0.06974 + 4730 O . GLN B 299 ? 0.60701 0.53003 0.59702 0.01243 -0.00577 0.08884 + 4731 CB . GLN B 299 ? 0.46678 0.39746 0.46766 -0.01395 0.02293 0.06159 + 4732 CG . GLN B 299 ? 0.49303 0.41853 0.46716 -0.02121 0.02567 0.08005 + 4733 CD . GLN B 299 ? 0.52450 0.45987 0.49121 -0.03489 0.03978 0.07733 + 4734 OE1 . GLN B 299 ? 0.46282 0.40358 0.40597 -0.03976 0.04503 0.08539 + 4735 NE2 . GLN B 299 ? 0.47156 0.41046 0.45854 -0.04037 0.04561 0.06512 + 4736 N . CYS B 300 ? 0.54197 0.50514 0.56397 0.01917 -0.00196 0.05571 + 4737 CA . CYS B 300 ? 0.45857 0.44385 0.47909 0.02666 -0.01360 0.06094 + 4738 C . CYS B 300 ? 0.53138 0.51620 0.57662 0.04633 -0.02523 0.06315 + 4739 O . CYS B 300 ? 0.55719 0.56215 0.60616 0.05383 -0.03784 0.06964 + 4740 CB . CYS B 300 ? 0.51495 0.53444 0.53873 0.02060 -0.01018 0.04664 + 4741 SG . CYS B 300 ? 0.57460 0.59330 0.57196 0.00141 0.00094 0.04417 + 4742 N . SER B 301 ? 0.54850 0.51053 0.61222 0.05537 -0.02236 0.05717 + 4743 CA . SER B 301 ? 0.56575 0.52101 0.65532 0.07731 -0.03297 0.05860 + 4744 C . SER B 301 ? 0.58504 0.49285 0.66926 0.08219 -0.04040 0.07692 + 4745 O . SER B 301 ? 0.75590 0.65417 0.85782 0.10164 -0.05371 0.08499 + 4746 CB . SER B 301 ? 0.65704 0.62257 0.77524 0.08791 -0.02425 0.03318 + 4747 OG . SER B 301 ? 0.64108 0.57181 0.75612 0.08198 -0.01576 0.02483 + 4748 N . GLY B 302 ? 0.63150 0.51018 0.69454 0.06507 -0.03251 0.08463 + 4749 CA . GLY B 302 ? 0.68355 0.51574 0.73939 0.06508 -0.03860 0.10514 + 4750 C . GLY B 302 ? 0.67001 0.46582 0.74926 0.07330 -0.03767 0.09428 + 4751 O . GLY B 302 ? 0.58689 0.34473 0.67199 0.08390 -0.04899 0.10971 + 4752 N . VAL B 303 ? 0.61175 0.41531 0.70265 0.06849 -0.02578 0.06817 + 4753 CA . VAL B 303 ? 0.79616 0.56400 0.90616 0.07499 -0.02493 0.05293 + 4754 C . VAL B 303 ? 0.79746 0.51829 0.89571 0.05716 -0.02469 0.06955 + 4755 O . VAL B 303 ? 0.75882 0.48737 0.83971 0.03410 -0.01564 0.07618 + 4756 CB . VAL B 303 ? 0.71067 0.50227 0.82909 0.07153 -0.01296 0.02088 + 4757 CG1 . VAL B 303 ? 0.71063 0.46053 0.83938 0.07032 -0.01143 0.00425 + 4758 CG2 . VAL B 303 ? 0.66288 0.49534 0.79853 0.09114 -0.01251 0.00437 + 4759 N . THR B 304 ? 0.74162 0.41373 0.85186 0.06778 -0.03448 0.07665 + 4760 CA . THR B 304 ? 0.78613 0.40790 0.88802 0.05035 -0.03607 0.09568 + 4761 C . THR B 304 ? 0.86419 0.44819 0.98465 0.04864 -0.03477 0.07209 + 4762 O . THR B 304 ? 0.89414 0.49070 1.03057 0.06294 -0.03221 0.04074 + 4763 CB . THR B 304 ? 0.75831 0.34572 0.85441 0.06080 -0.05128 0.12846 + 4764 OG1 . THR B 304 ? 0.81504 0.38406 0.93779 0.09155 -0.06366 0.11809 + 4765 CG2 . THR B 304 ? 0.70413 0.32962 0.77632 0.05988 -0.05372 0.14990 + 4766 N . PHE B 305 ? 0.83654 0.37408 0.95324 0.02926 -0.03623 0.08713 + 4767 CA . PHE B 305 ? 0.90812 0.40465 1.04003 0.02219 -0.03678 0.06563 + 4768 C . PHE B 305 ? 0.97277 0.39848 1.10905 0.01858 -0.04828 0.08773 + 4769 O . PHE B 305 ? 0.98825 0.40250 1.10754 0.00137 -0.04844 0.12211 + 4770 CB . PHE B 305 ? 0.74127 0.25971 0.86780 -0.00799 -0.02513 0.05518 + 4771 CG . PHE B 305 ? 0.74293 0.32773 0.86058 -0.00878 -0.01466 0.04390 + 4772 CD1 . PHE B 305 ? 0.70579 0.31855 0.83026 0.00599 -0.01207 0.01190 + 4773 CD2 . PHE B 305 ? 0.65147 0.26914 0.75272 -0.02416 -0.00688 0.06542 + 4774 CE1 . PHE B 305 ? 0.68038 0.34960 0.79611 0.00388 -0.00363 0.00436 + 4775 CE2 . PHE B 305 ? 0.64676 0.31916 0.74065 -0.02409 0.00138 0.05497 + 4776 CZ . PHE B 305 ? 0.70661 0.40333 0.80805 -0.01077 0.00213 0.02584 + +data_comp_ZQ8 +loop_ + _chem_comp_atom.comp_id + _chem_comp_atom.atom_id + _chem_comp_atom.type_symbol + _chem_comp_atom.type_energy + _chem_comp_atom.charge + _chem_comp_atom.partial_charge + _chem_comp_atom.x + _chem_comp_atom.y + _chem_comp_atom.z + ZQ8 H011 H HCH2 0 0.090 2.0075 0.5243 -0.8565 + ZQ8 C01 C CH2 0 -0.036 1.6133 -0.0240 0.0488 + ZQ8 O02 O OH1 0 -0.333 2.1224 -1.3528 -0.0075 + ZQ8 C03 C CH1 0 0.058 0.0414 -0.0630 0.0095 + ZQ8 C04 C CH2 0 -0.163 -0.5191 0.0462 1.4854 + ZQ8 C05 C CH1 0 -0.126 -0.2075 1.3457 2.2887 + ZQ8 C06 C CH2 0 -0.193 0.7947 1.0582 3.3626 + ZQ8 C07 C CH2 0 -0.006 -0.0295 0.7576 4.6521 + ZQ8 N08 N NH1 0 -0.422 -1.3920 1.2226 4.3739 + ZQ8 C09 C C 0 0.308 -1.4199 1.8608 3.1198 + ZQ8 O10 O O 0 -0.328 -2.2356 2.7342 2.8090 + ZQ8 N11 N NH1 0 -0.393 -0.4773 -1.2137 -0.7713 + ZQ8 C12 C C 0 0.294 -0.2344 -1.4685 -2.1429 + ZQ8 C13 C CH1 0 0.089 -0.1588 -2.9610 -2.8441 + ZQ8 C14 C CH2 0 -0.428 0.8224 -2.9360 -4.0733 + ZQ8 SI15 SI SI 0 1.029 2.6477 -3.8815 -3.8465 + ZQ8 C16 C CH3 0 -0.501 2.9720 -4.1582 -1.9422 + ZQ8 C17 C CH3 0 -0.509 2.6202 -5.5788 -4.7720 + ZQ8 C18 C CH3 0 -0.505 4.0658 -2.7979 -4.6068 + ZQ8 N19 N NH1 0 -0.428 -1.5170 -3.4665 -3.1223 + ZQ8 C20 C C 0 0.380 -2.0499 -4.7373 -2.7237 + ZQ8 C21 C CR5 0 -0.067 -3.5586 -5.0097 -2.3100 + ZQ8 C22 C CR15 0 -0.124 -4.1642 -6.2120 -1.8316 + ZQ8 C23 C CR56 0 -0.092 -5.5756 -5.9429 -1.4740 + ZQ8 C24 C CR16 0 -0.070 -6.6839 -6.7176 -0.9900 + ZQ8 C25 C CR16 0 -0.160 -7.8934 -6.0982 -0.6330 + ZQ8 C26 C CR16 0 -0.095 -8.0844 -4.7079 -0.8813 + ZQ8 C27 C CR6 0 -0.072 -7.0770 -3.9531 -1.5089 + ZQ8 CL28 CL CL 0 -0.026 -7.3854 -2.3240 -1.9701 + ZQ8 C29 C CR56 0 0.025 -5.7825 -4.5416 -1.7556 + ZQ8 N30 N NR15 0 -0.203 -4.5656 -4.0268 -2.2563 + ZQ8 O31 O O 0 -0.318 -1.2638 -5.6940 -2.6335 + ZQ8 O32 O O 0 -0.360 -0.0464 -0.5093 -2.9153 + ZQ8 H031 H HCH1 0 0.108 -0.3269 0.8800 -0.4863 + ZQ8 H051 H HCH1 0 0.127 0.2517 2.1589 1.6436 + ZQ8 H131 H HCH1 0 0.117 0.3384 -3.6163 -2.0899 + ZQ8 H012 H HCH2 0 0.065 2.0109 0.5156 0.9502 + ZQ8 H021 H HOH1 0 0.201 2.8737 -1.4481 0.5960 + ZQ8 H041 H HCH2 0 0.099 -1.6294 -0.0547 1.5220 + ZQ8 H042 H HCH2 0 0.087 -0.1175 -0.8366 2.0631 + ZQ8 H061 H HCH2 0 0.096 1.4352 0.2107 2.9890 + ZQ8 H062 H HCH2 0 0.096 1.4871 1.9464 3.4670 + ZQ8 H071 H HCH2 0 0.086 0.0168 -0.3393 4.8572 + ZQ8 H072 H HCH2 0 0.083 0.4186 1.3022 5.5189 + ZQ8 H081 H HNH1 0 0.256 -2.1558 1.2509 5.0162 + ZQ8 H111 H HNH1 0 0.218 -1.0152 -1.8649 -0.2581 + ZQ8 H141 H HCH2 0 0.117 1.0634 -1.8969 -4.4240 + ZQ8 H142 H HCH2 0 0.090 0.3444 -3.4212 -4.9639 + ZQ8 H161 H HCH3 0 0.083 3.0273 -5.2392 -1.6642 + ZQ8 H162 H HCH3 0 0.079 3.9245 -3.6923 -1.5875 + ZQ8 H163 H HCH3 0 0.092 2.1684 -3.7158 -1.3030 + ZQ8 H171 H HCH3 0 0.082 3.0363 -5.5309 -5.8093 + ZQ8 H172 H HCH3 0 0.091 1.5894 -5.9941 -4.8710 + ZQ8 H173 H HCH3 0 0.084 3.2168 -6.3589 -4.2361 + ZQ8 H181 H HCH3 0 0.083 4.9178 -3.4112 -4.9961 + ZQ8 H182 H HCH3 0 0.083 4.5077 -2.0989 -3.8557 + ZQ8 H183 H HCH3 0 0.084 3.7318 -2.1642 -5.4637 + ZQ8 H191 H HNH1 0 0.224 -2.0130 -2.9356 -3.7964 + ZQ8 H221 H HCR5 0 0.171 -3.6623 -7.1806 -1.7016 + ZQ8 H241 H HCR6 0 0.139 -6.5887 -7.8139 -0.8353 + ZQ8 H251 H HCR6 0 0.145 -8.7368 -6.7086 -0.2084 + ZQ8 H261 H HCR6 0 0.153 -9.0963 -4.2693 -0.6814 + ZQ8 H301 H HNR5 0 0.252 -4.4063 -3.1020 -2.5910 + +loop_ + _chem_comp_bond.comp_id + _chem_comp_bond.atom_id_1 + _chem_comp_bond.atom_id_2 + _chem_comp_bond.type + _chem_comp_bond.value_dist + _chem_comp_bond.value_dist_esd + ZQ8 C01 H011 single 1.129 0.037 + ZQ8 O02 C01 single 1.424 0.032 + ZQ8 C03 C01 single 1.573 0.037 + ZQ8 C05 C04 single 1.559 0.033 + ZQ8 C06 C05 single 1.497 0.023 + ZQ8 C07 C06 single 1.560 0.035 + ZQ8 N08 C07 single 1.466 0.031 + ZQ8 C09 N08 single 1.407 0.028 + ZQ8 O10 C09 double 1.235 0.022 + ZQ8 C04 C03 single 1.583 0.035 + ZQ8 N11 C03 single 1.484 0.034 + ZQ8 C12 N11 single 1.416 0.030 + ZQ8 SI15 C14 single 2.068 0.040 + ZQ8 C16 SI15 single 1.951 0.038 + ZQ8 C17 SI15 single 1.934 0.034 + ZQ8 C18 SI15 single 1.940 0.034 + ZQ8 C14 C13 single 1.573 0.035 + ZQ8 N19 C13 single 1.476 0.034 + ZQ8 C20 N19 single 1.434 0.030 + ZQ8 C22 C21 aromatic 1.429 0.026 + ZQ8 C23 C22 aromatic 1.481 0.030 + ZQ8 C25 C24 aromatic 1.405 0.024 + ZQ8 C26 C25 aromatic 1.425 0.027 + ZQ8 C27 C26 aromatic 1.407 0.025 + ZQ8 CL28 C27 single 1.721 0.036 + ZQ8 C24 C23 aromatic 1.436 0.027 + ZQ8 C29 C23 aromatic 1.444 0.027 + ZQ8 N30 C29 aromatic 1.413 0.031 + ZQ8 C21 C20 single 1.588 0.037 + ZQ8 O31 C20 double 1.241 0.023 + ZQ8 C13 C12 single 1.651 0.040 + ZQ8 O32 C12 double 1.246 0.022 + ZQ8 C05 C09 single 1.558 0.037 + ZQ8 C21 N30 aromatic 1.408 0.030 + ZQ8 C27 C29 aromatic 1.443 0.028 + ZQ8 H031 C03 single 1.127 0.038 + ZQ8 H051 C05 single 1.135 0.032 + ZQ8 H131 C13 single 1.116 0.037 + ZQ8 H012 C01 single 1.123 0.037 + ZQ8 H021 O02 single 0.968 0.033 + ZQ8 H041 C04 single 1.115 0.036 + ZQ8 H042 C04 single 1.129 0.038 + ZQ8 H061 C06 single 1.126 0.033 + ZQ8 H062 C06 single 1.131 0.034 + ZQ8 H071 C07 single 1.117 0.037 + ZQ8 H072 C07 single 1.117 0.036 + ZQ8 H081 N08 single 0.998 0.035 + ZQ8 H111 N11 single 0.988 0.034 + ZQ8 H141 C14 single 1.123 0.036 + ZQ8 H142 C14 single 1.121 0.037 + ZQ8 H161 C16 single 1.118 0.036 + ZQ8 H162 C16 single 1.118 0.036 + ZQ8 H163 C16 single 1.118 0.036 + ZQ8 H171 C17 single 1.119 0.036 + ZQ8 H172 C17 single 1.116 0.036 + ZQ8 H173 C17 single 1.119 0.036 + ZQ8 H181 C18 single 1.120 0.036 + ZQ8 H182 C18 single 1.117 0.036 + ZQ8 H183 C18 single 1.117 0.036 + ZQ8 H191 N19 single 0.991 0.034 + ZQ8 H221 C22 single 1.099 0.036 + ZQ8 H241 C24 single 1.111 0.037 + ZQ8 H251 C25 single 1.124 0.038 + ZQ8 H261 C26 single 1.121 0.038 + ZQ8 H301 N30 single 0.996 0.032 + +loop_ + _chem_comp_angle.comp_id + _chem_comp_angle.atom_id_1 + _chem_comp_angle.atom_id_2 + _chem_comp_angle.atom_id_3 + _chem_comp_angle.value_angle + _chem_comp_angle.value_angle_esd + ZQ8 H012 C01 C03 112.69 2.741 + ZQ8 H012 C01 O02 110.70 2.457 + ZQ8 H012 C01 H011 106.65 2.702 + ZQ8 C03 C01 O02 109.46 2.379 + ZQ8 C03 C01 H011 109.93 2.502 + ZQ8 O02 C01 H011 107.25 2.489 + ZQ8 H021 O02 C01 110.15 2.747 + ZQ8 H031 C03 N11 107.64 2.371 + ZQ8 H031 C03 C04 103.69 2.486 + ZQ8 N11 C03 C04 114.86 2.455 + ZQ8 H031 C03 C01 108.47 2.451 + ZQ8 N11 C03 C01 112.44 2.505 + ZQ8 C04 C03 C01 109.20 2.761 + ZQ8 H042 C04 H041 105.46 2.996 + ZQ8 H042 C04 C05 108.48 2.248 + ZQ8 H041 C04 C05 104.92 2.411 + ZQ8 H042 C04 C03 107.29 2.411 + ZQ8 H041 C04 C03 112.14 2.454 + ZQ8 C05 C04 C03 117.86 2.474 + ZQ8 H051 C05 C09 112.41 2.485 + ZQ8 H051 C05 C06 105.93 2.244 + ZQ8 C09 C05 C06 101.65 2.362 + ZQ8 H051 C05 C04 112.65 2.278 + ZQ8 C09 C05 C04 113.26 2.346 + ZQ8 C06 C05 C04 110.08 2.345 + ZQ8 H062 C06 H061 105.87 2.786 + ZQ8 H062 C06 C07 113.49 2.186 + ZQ8 H061 C06 C07 115.46 2.742 + ZQ8 H062 C06 C05 108.98 2.760 + ZQ8 H061 C06 C05 106.70 2.678 + ZQ8 C07 C06 C05 106.04 2.506 + ZQ8 H072 C07 H071 108.63 2.905 + ZQ8 H072 C07 N08 111.42 2.736 + ZQ8 H071 C07 N08 112.63 2.155 + ZQ8 H072 C07 C06 109.61 2.482 + ZQ8 H071 C07 C06 108.61 2.385 + ZQ8 N08 C07 C06 105.85 2.208 + ZQ8 H081 N08 C09 123.03 2.464 + ZQ8 H081 N08 C07 126.72 2.190 + ZQ8 C09 N08 C07 109.35 2.212 + ZQ8 O10 C09 N08 123.93 2.473 + ZQ8 O10 C09 C05 127.86 2.777 + ZQ8 N08 C09 C05 108.06 2.531 + ZQ8 H111 N11 C12 118.54 2.369 + ZQ8 H111 N11 C03 115.33 2.600 + ZQ8 C12 N11 C03 126.09 2.584 + ZQ8 O32 C12 C13 115.21 2.278 + ZQ8 O32 C12 N11 119.20 2.263 + ZQ8 C13 C12 N11 125.59 2.280 + ZQ8 H131 C13 N19 109.65 2.543 + ZQ8 H131 C13 C14 105.05 2.765 + ZQ8 N19 C13 C14 115.61 3.000 + ZQ8 H131 C13 C12 105.32 2.272 + ZQ8 N19 C13 C12 110.34 2.265 + ZQ8 C14 C13 C12 110.25 2.244 + ZQ8 H142 C14 H141 104.11 2.992 + ZQ8 H142 C14 SI15 105.40 2.281 + ZQ8 H141 C14 SI15 105.54 2.305 + ZQ8 H142 C14 C13 110.36 2.378 + ZQ8 H141 C14 C13 113.12 2.437 + ZQ8 SI15 C14 C13 117.23 2.315 + ZQ8 C18 SI15 C17 108.25 2.564 + ZQ8 C18 SI15 C16 109.89 2.736 + ZQ8 C17 SI15 C16 110.18 2.723 + ZQ8 C18 SI15 C14 110.30 2.754 + ZQ8 C17 SI15 C14 109.65 2.340 + ZQ8 C16 SI15 C14 108.57 2.360 + ZQ8 H163 C16 H162 105.43 2.984 + ZQ8 H163 C16 H161 106.03 2.984 + ZQ8 H162 C16 H161 106.38 2.983 + ZQ8 H163 C16 SI15 112.48 2.748 + ZQ8 H162 C16 SI15 113.08 2.305 + ZQ8 H161 C16 SI15 112.84 2.374 + ZQ8 H173 C17 H172 106.00 2.981 + ZQ8 H173 C17 H171 106.00 2.981 + ZQ8 H172 C17 H171 106.10 2.980 + ZQ8 H173 C17 SI15 112.04 2.618 + ZQ8 H172 C17 SI15 112.48 2.714 + ZQ8 H171 C17 SI15 113.64 2.740 + ZQ8 H183 C18 H182 106.20 2.980 + ZQ8 H183 C18 H181 105.76 2.981 + ZQ8 H182 C18 H181 105.99 2.981 + ZQ8 H183 C18 SI15 113.52 2.730 + ZQ8 H182 C18 SI15 112.03 2.632 + ZQ8 H181 C18 SI15 112.74 2.588 + ZQ8 H191 N19 C20 118.53 2.727 + ZQ8 H191 N19 C13 113.91 2.310 + ZQ8 C20 N19 C13 126.37 2.345 + ZQ8 O31 C20 C21 116.77 2.726 + ZQ8 O31 C20 N19 117.88 2.676 + ZQ8 C21 C20 N19 125.26 2.711 + ZQ8 N30 C21 C22 105.76 2.592 + ZQ8 N30 C21 C20 124.72 2.724 + ZQ8 C22 C21 C20 129.37 2.770 + ZQ8 H221 C22 C23 124.56 2.617 + ZQ8 H221 C22 C21 126.01 2.654 + ZQ8 C23 C22 C21 109.39 2.716 + ZQ8 C29 C23 C24 118.59 2.556 + ZQ8 C29 C23 C22 105.42 2.553 + ZQ8 C24 C23 C22 135.96 2.593 + ZQ8 H241 C24 C25 118.25 2.633 + ZQ8 H241 C24 C23 120.86 2.623 + ZQ8 C25 C24 C23 120.80 2.553 + ZQ8 H251 C25 C26 119.66 2.654 + ZQ8 H251 C25 C24 120.16 2.747 + ZQ8 C26 C25 C24 120.08 2.557 + ZQ8 H261 C26 C27 121.08 2.622 + ZQ8 H261 C26 C25 118.14 2.617 + ZQ8 C27 C26 C25 120.34 2.734 + ZQ8 C29 C27 CL28 120.06 2.655 + ZQ8 C29 C27 C26 120.00 2.592 + ZQ8 CL28 C27 C26 119.94 2.612 + ZQ8 N30 C29 C27 133.20 2.616 + ZQ8 C27 C29 C23 119.39 2.557 + ZQ8 N30 C29 C23 107.41 2.554 + ZQ8 H301 N30 C29 126.51 2.713 + ZQ8 H301 N30 C21 121.38 2.735 + ZQ8 C29 N30 C21 112.03 2.591 + +loop_ + _chem_comp_tor.comp_id + _chem_comp_tor.id + _chem_comp_tor.atom_id_1 + _chem_comp_tor.atom_id_2 + _chem_comp_tor.atom_id_3 + _chem_comp_tor.atom_id_4 + _chem_comp_tor.value_angle + _chem_comp_tor.value_angle_esd + _chem_comp_tor.period + ZQ8 CONST_01 C29 C23 C22 C21 -0.07 0.0 0 + ZQ8 CONST_02 N30 C29 C23 C22 0.36 0.0 0 + ZQ8 CONST_03 C21 N30 C29 C23 -0.55 0.0 0 + ZQ8 CONST_04 C22 C21 N30 C29 0.50 0.0 0 + ZQ8 CONST_05 C23 C22 C21 N30 -0.25 0.0 0 + ZQ8 CONST_06 C26 C25 C24 C23 6.70 0.0 0 + ZQ8 CONST_07 C27 C26 C25 C24 1.31 0.0 0 + ZQ8 CONST_08 C29 C27 C26 C25 -7.66 0.0 0 + ZQ8 CONST_09 C23 C29 C27 C26 6.05 0.0 0 + ZQ8 CONST_10 C24 C23 C29 C27 1.74 0.0 0 + ZQ8 CONST_11 C25 C24 C23 C29 -8.12 0.0 0 + ZQ8 CONST_12 C07 N08 C09 C05 22.35 0.0 0 + ZQ8 CONST_13 C23 C22 C21 C20 175.35 0.0 0 + ZQ8 CONST_14 C29 N30 C21 C20 -175.37 0.0 0 + ZQ8 CONST_15 CL28 C27 C29 C23 -174.46 0.0 0 + ZQ8 CONST_16 CL28 C27 C26 C25 172.85 0.0 0 + ZQ8 CONST_17 N30 C29 C27 CL28 5.20 0.0 0 + ZQ8 CONST_18 O10 C09 N08 C07 -153.55 0.0 0 + ZQ8 CONST_19 H301 N30 C21 C22 -176.38 0.0 0 + ZQ8 CONST_20 H241 C24 C23 C22 -2.45 0.0 0 + ZQ8 CONST_21 H251 C25 C24 C23 -177.03 0.0 0 + ZQ8 CONST_22 H261 C26 C25 C24 173.84 0.0 0 + ZQ8 CONST_23 H221 C22 C23 C24 -4.62 0.0 0 + ZQ8 CONST_24 H081 N08 C09 C05 -167.85 0.0 0 + ZQ8 CONST_25 C21 C20 N19 C13 145.49 0.0 0 + ZQ8 CONST_26 H191 N19 C20 C21 -47.78 0.0 0 + ZQ8 CONST_27 C13 C12 N11 C03 149.40 0.0 0 + ZQ8 CONST_28 O32 C12 N11 C03 -29.99 0.0 0 + ZQ8 CONST_29 O31 C20 N19 C13 -31.04 0.0 0 + ZQ8 CONST_30 H111 N11 C12 C13 -28.42 0.0 0 + ZQ8 Var_01 N08 C07 C06 C05 -14.60 30.0 1 + ZQ8 Var_02 C09 N08 C07 C06 -5.08 30.0 1 + ZQ8 Var_03 C22 C21 C20 N19 -176.17 30.0 2 + ZQ8 Var_04 C16 SI15 C14 C13 -16.79 30.0 3 + ZQ8 Var_05 H161 C16 SI15 C14 116.48 30.0 3 + ZQ8 Var_06 H171 C17 SI15 C14 94.80 30.0 3 + ZQ8 Var_07 H181 C18 SI15 C14 -150.09 30.0 3 + +loop_ + _chem_comp_chir.comp_id + _chem_comp_chir.id + _chem_comp_chir.atom_id_centre + _chem_comp_chir.atom_id_1 + _chem_comp_chir.atom_id_2 + _chem_comp_chir.atom_id_3 + _chem_comp_chir.volume_sign + ZQ8 chir_01 C03 C01 C04 N11 positiv + ZQ8 chir_02 C05 C04 C09 C06 negativ + ZQ8 chir_03 C13 C12 C14 N19 positiv + +loop_ + _chem_comp_plane_atom.comp_id + _chem_comp_plane_atom.plane_id + _chem_comp_plane_atom.atom_id + _chem_comp_plane_atom.dist_esd + ZQ8 plan-1 C20 0.020 + ZQ8 plan-1 C21 0.020 + ZQ8 plan-1 C22 0.020 + ZQ8 plan-1 C23 0.020 + ZQ8 plan-1 C24 0.020 + ZQ8 plan-1 C25 0.020 + ZQ8 plan-1 C26 0.020 + ZQ8 plan-1 C27 0.020 + ZQ8 plan-1 CL28 0.020 + ZQ8 plan-1 C29 0.020 + ZQ8 plan-1 N30 0.020 + ZQ8 plan-1 H221 0.020 + ZQ8 plan-1 H241 0.020 + ZQ8 plan-1 H251 0.020 + ZQ8 plan-1 H261 0.020 + ZQ8 plan-1 H301 0.020 + ZQ8 plan-2 C13 0.020 + ZQ8 plan-2 N19 0.020 + ZQ8 plan-2 C20 0.020 + ZQ8 plan-2 C21 0.020 + ZQ8 plan-2 O31 0.020 + ZQ8 plan-2 H191 0.020 + ZQ8 plan-3 C03 0.020 + ZQ8 plan-3 N11 0.020 + ZQ8 plan-3 C12 0.020 + ZQ8 plan-3 C13 0.020 + ZQ8 plan-3 O32 0.020 + ZQ8 plan-3 H111 0.020 + ZQ8 plan-4 C05 0.020 + ZQ8 plan-4 C07 0.020 + ZQ8 plan-4 N08 0.020 + ZQ8 plan-4 C09 0.020 + ZQ8 plan-4 O10 0.020 + ZQ8 plan-4 H081 0.020 + +loop_ + _chem_comp_plane.comp_id + _chem_comp_plane.id + ZQ8 plan-1 + ZQ8 plan-2 + ZQ8 plan-3 + ZQ8 plan-4 + +loop_ + _chem_comp.id + _chem_comp.three_letter_code + _chem_comp.name + _chem_comp.group + _chem_comp.number_atoms_all + _chem_comp.number_atoms_nh + _chem_comp.desc_level + ZQ8 ZQ8 'Unknown ' ligand 63 32 . + diff --git a/test/reconstruction-test.cpp b/test/reconstruction-test.cpp new file mode 100644 index 00000000..058ef442 --- /dev/null +++ b/test/reconstruction-test.cpp @@ -0,0 +1,62 @@ +/*- + * SPDX-License-Identifier: BSD-2-Clause + * + * Copyright (c) 2024 NKI/AVL, Netherlands Cancer Institute + * + * Redistribution and use in source and binary forms, with or without + * modification, are permitted provided that the following conditions are met: + * + * 1. Redistributions of source code must retain the above copyright notice, this + * list of conditions and the following disclaimer + * 2. Redistributions in binary form must reproduce the above copyright notice, + * this list of conditions and the following disclaimer in the documentation + * and/or other materials provided with the distribution. + * + * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND + * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED + * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE + * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR + * ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES + * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; + * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND + * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT + * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS + * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. + */ + +#include "test-main.hpp" + +#include + +#include +#include + +TEST_CASE("reconstruct") +{ + cif::compound_factory::instance().push_dictionary(gTestDir / "REA.cif"); + + for (std::filesystem::directory_iterator i(gTestDir / "reconstruct"); i != std::filesystem::directory_iterator{}; ++i) + { + std::cout << i->path() << '\n'; + + if (i->path().extension() == ".pdb") + { + cif::file f = cif::pdb::read(i->path()); + + std::error_code ec; + + if (not cif::pdb::is_valid_pdbx_file(f, ec)) + CHECK(cif::pdb::reconstruct_pdbx(f)); + } + else + { + cif::file f(i->path()); + + std::error_code ec; + CHECK_FALSE(cif::pdb::is_valid_pdbx_file(f, ec)); + CHECK(ec != std::errc{}); + + CHECK(cif::pdb::reconstruct_pdbx(f)); + } + } +} \ No newline at end of file diff --git a/test/rename-compound-test.cpp b/test/rename-compound-test.cpp index 0332105c..cb7683b0 100644 --- a/test/rename-compound-test.cpp +++ b/test/rename-compound-test.cpp @@ -28,8 +28,6 @@ #include -#include - #include #include diff --git a/test/spinner-test.cpp b/test/spinner-test.cpp index 504ed2f8..39e1b2ea 100644 --- a/test/spinner-test.cpp +++ b/test/spinner-test.cpp @@ -1,6 +1,32 @@ -#include "cif++/utilities.hpp" +/*- + * SPDX-License-Identifier: BSD-2-Clause + * + * Copyright (c) 2024 NKI/AVL, Netherlands Cancer Institute + * + * Redistribution and use in source and binary forms, with or without + * modification, are permitted provided that the following conditions are met: + * + * 1. Redistributions of source code must retain the above copyright notice, this + * list of conditions and the following disclaimer + * 2. Redistributions in binary form must reproduce the above copyright notice, + * this list of conditions and the following disclaimer in the documentation + * and/or other materials provided with the distribution. + * + * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND + * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED + * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE + * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR + * ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES + * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; + * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND + * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT + * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS + * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. + */ + +#include "test-main.hpp" -#include +#include "cif++/utilities.hpp" #include #include diff --git a/test/sugar-test.cpp b/test/sugar-test.cpp index d903ce85..5f16b354 100644 --- a/test/sugar-test.cpp +++ b/test/sugar-test.cpp @@ -26,8 +26,6 @@ #include "test-main.hpp" -#include - #include #include diff --git a/test/test-main.cpp b/test/test-main.cpp index 17fac38d..ea57e4ae 100644 --- a/test/test-main.cpp +++ b/test/test-main.cpp @@ -1,10 +1,9 @@ +#define CATCH_CONFIG_RUNNER 1 + #include "test-main.hpp" #include -#define CATCH_CONFIG_RUNNER -#include - std::filesystem::path gTestDir = std::filesystem::current_path(); int main(int argc, char *argv[]) @@ -12,7 +11,13 @@ int main(int argc, char *argv[]) Catch::Session session; // There must be exactly one instance // Build a new parser on top of Catch2's +#if CATCH22 using namespace Catch::clara; +#else + // Build a new parser on top of Catch2's + using namespace Catch::Clara; +#endif + auto cli = session.cli() // Get Catch2's command line parser | Opt(gTestDir, "data-dir") // bind variable to a new option, with a hint string ["-D"]["--data-dir"] // the option names it will respond to diff --git a/test/test-main.hpp b/test/test-main.hpp index 16e83bb4..30fcde9b 100644 --- a/test/test-main.hpp +++ b/test/test-main.hpp @@ -1,3 +1,37 @@ +/*- + * SPDX-License-Identifier: BSD-2-Clause + * + * Copyright (c) 2024 NKI/AVL, Netherlands Cancer Institute + * + * Redistribution and use in source and binary forms, with or without + * modification, are permitted provided that the following conditions are met: + * + * 1. Redistributions of source code must retain the above copyright notice, this + * list of conditions and the following disclaimer + * 2. Redistributions in binary form must reproduce the above copyright notice, + * this list of conditions and the following disclaimer in the documentation + * and/or other materials provided with the distribution. + * + * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND + * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED + * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE + * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR + * ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES + * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; + * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND + * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT + * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS + * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. + */ + +#pragma once + +#if CATCH22 +#include +#else +#include +#endif + #include extern std::filesystem::path gTestDir; diff --git a/test/unit-3d-test.cpp b/test/unit-3d-test.cpp index 01859b90..071a14c5 100644 --- a/test/unit-3d-test.cpp +++ b/test/unit-3d-test.cpp @@ -26,8 +26,6 @@ #include "test-main.hpp" -#include - #include #include diff --git a/test/unit-v2-test.cpp b/test/unit-v2-test.cpp index f00a8270..734c0664 100644 --- a/test/unit-v2-test.cpp +++ b/test/unit-v2-test.cpp @@ -26,8 +26,6 @@ #include "test-main.hpp" -#include - #include #include "cif++/dictionary_parser.hpp" @@ -568,7 +566,7 @@ _test.value auto &test = db["test"]; REQUIRE(test.size() == 5); - REQUIRE(test.exists("value"_key == cif::null)); + REQUIRE(test.contains("value"_key == cif::null)); REQUIRE(test.find("value"_key == cif::null).size() == 2); } @@ -746,27 +744,51 @@ _cat_2.desc std::istream is_data(&data_buffer); f.load(is_data); - auto &cat1 = f.front()["cat_1"]; - auto &cat2 = f.front()["cat_2"]; + SECTION("one") + { + auto &cat1 = f.front()["cat_1"]; + auto &cat2 = f.front()["cat_2"]; - REQUIRE(cat1.size() == 3); - REQUIRE(cat2.size() == 3); + REQUIRE(cat1.size() == 3); + REQUIRE(cat2.size() == 3); - cat1.erase(cif::key("id") == 1); + cat1.erase(cif::key("id") == 1); - REQUIRE(cat1.size() == 2); - REQUIRE(cat2.size() == 1); + REQUIRE(cat1.size() == 2); + REQUIRE(cat2.size() == 1); - // REQUIRE_THROWS_AS(cat2.emplace({ - // { "id", 4 }, - // { "parent_id", 4 }, - // { "desc", "moet fout gaan" } - // }), std::exception); + // REQUIRE_THROWS_AS(cat2.emplace({ + // { "id", 4 }, + // { "parent_id", 4 }, + // { "desc", "moet fout gaan" } + // }), std::exception); - REQUIRE_THROWS_AS(cat2.emplace({ { "id", "vijf" }, // <- invalid value - { "parent_id", 2 }, - { "desc", "moet fout gaan" } }), - std::exception); + REQUIRE_THROWS_AS(cat2.emplace({ { "id", "vijf" }, // <- invalid value + { "parent_id", 2 }, + { "desc", "moet fout gaan" } }), + std::exception); + } + + // SECTION("two") + // { + // auto &cat1 = f.front()["cat_1"]; + // auto &cat2 = f.front()["cat_2"]; + + // cat1.update_value(cif::all(), "id", [](std::string_view v) -> std::string + // { + // int vi; + // auto [ec, ptr] = std::from_chars(v.data(), v.data() + v.length(), vi); + // return std::to_string(vi + 1); + // }); + + // REQUIRE(cat1.find1(cif::key("id") == 2, "name") == "Aap"); + // REQUIRE(cat1.find1(cif::key("id") == 3, "name") == "Noot"); + // REQUIRE(cat1.find1(cif::key("id") == 4, "name") == "Mies"); + + // REQUIRE(cat2.find1(cif::key("id") == 1, "parent_id") == 2); + // REQUIRE(cat2.find1(cif::key("id") == 2, "parent_id") == 2); + // REQUIRE(cat2.find1(cif::key("id") == 3, "parent_id") == 3); + // } } // -------------------------------------------------------------------- @@ -3486,4 +3508,11 @@ TEST_CASE("pdb2cif_formula_weight") fw = a.front()["entity"].find1(cif::key("id") == 3, "formula_weight"); CHECK(fw == 18.015f); +} + +// -------------------------------------------------------------------- + +TEST_CASE("update_values_with_provider") +{ + } \ No newline at end of file diff --git a/test/validate-pdbx-test.cpp b/test/validate-pdbx-test.cpp index 1de2f960..8492686c 100644 --- a/test/validate-pdbx-test.cpp +++ b/test/validate-pdbx-test.cpp @@ -26,8 +26,6 @@ #include "test-main.hpp" -#include - #include #include From dc77729f5054e29374eca7de0260e7892d4656b6 Mon Sep 17 00:00:00 2001 From: "Maarten L. Hekkelman" Date: Wed, 6 Mar 2024 15:48:17 +0100 Subject: [PATCH 2/6] update changelog --- changelog | 2 ++ 1 file changed, 2 insertions(+) diff --git a/changelog b/changelog index d15d3477..1c9aa9fe 100644 --- a/changelog +++ b/changelog @@ -1,6 +1,8 @@ Version 7.0.1 - Various reconstruction fixes - category order in output fixed +- better implementation of constructors for file, datablock and category +- small optimisation in iterator Version 7.0.0 - Renaming many methods and parameters to be more From ac497932b50bb3a41b769e4b02ea783d4bb6e93a Mon Sep 17 00:00:00 2001 From: "Maarten L. Hekkelman" Date: Wed, 6 Mar 2024 16:50:12 +0100 Subject: [PATCH 3/6] Fix loading embedded restraint data --- src/compound.cpp | 228 ++++++++++++++++++++++++----------------------- 1 file changed, 118 insertions(+), 110 deletions(-) diff --git a/src/compound.cpp b/src/compound.cpp index e7222361..8c83c218 100644 --- a/src/compound.cpp +++ b/src/compound.cpp @@ -550,12 +550,6 @@ class local_compound_factory_impl : public compound_factory_impl for (const auto &[id, name, threeLetterCode, group] : file["comp_list"]["chem_comp"].rows("id", "name", "three_letter_code", "group")) { - // if (std::regex_match(group, peptideRx)) - // mKnownPeptides.insert(threeLetterCode); - // else if (cif::iequals(group, "DNA") or cif::iequals(group, "RNA")) - // mKnownBases.insert(threeLetterCode); - - // Test if this compound is known in CCD auto &rdb = m_local_file["comp_" + id]; if (rdb.empty()) { @@ -563,129 +557,143 @@ class local_compound_factory_impl : public compound_factory_impl continue; } - cif::datablock db(id); + construct_compound(rdb, id, name, threeLetterCode, group); + } + } - float formula_weight = 0; - int formal_charge = 0; - std::map formula_data; + compound *create(const std::string &id) override; - for (size_t ord = 1; const auto &[atom_id, type_symbol, type, charge, x, y, z] : - rdb["chem_comp_atom"].rows( - "atom_id", "type_symbol", "type", "charge", "x", "y", "z")) - { - auto atom = cif::atom_type_traits(type_symbol); - formula_weight += atom.weight(); - - formula_data[type_symbol] += 1; - - db["chem_comp_atom"].emplace({ - { "comp_id", id }, - { "atom_id", atom_id }, - { "type_symbol", type_symbol }, - { "charge", charge }, - { "model_Cartn_x", x, 3 }, - { "model_Cartn_y", y, 3 }, - { "model_Cartn_z", z, 3 }, - { "pdbx_ordinal", ord++ } - }); - - formal_charge += charge; - } + private: - for (size_t ord = 1; const auto &[atom_id_1, atom_id_2, type, aromatic] : - rdb["chem_comp_bond"].rows("atom_id_1", "atom_id_2", "type", "aromatic")) - { - std::string value_order("SING"); - - if (cif::iequals(type, "single") or cif::iequals(type, "sing")) - value_order = "SING"; - else if (cif::iequals(type, "double") or cif::iequals(type, "doub")) - value_order = "DOUB"; - else if (cif::iequals(type, "triple") or cif::iequals(type, "trip")) - value_order = "TRIP"; - - db["chem_comp_bond"].emplace({ - { "comp_id", id }, - { "atom_id_1", atom_id_1 }, - { "atom_id_2", atom_id_2 }, - { "value_order", value_order }, - { "pdbx_aromatic_flag", aromatic }, - // TODO: fetch stereo_config info from chem_comp_chir - { "pdbx_ordinal", ord++ } - }); - } + compound *construct_compound(const datablock &db, const std::string &id, const std::string &name, const std::string &three_letter_code, const std::string &group); - db.emplace_back(rdb["pdbx_chem_comp_descriptor"]); + cif::file m_local_file; +}; - std::string formula; - for (bool first = true; const auto &[symbol, count]: formula_data) +compound *local_compound_factory_impl::create(const std::string &id) +{ + compound *result = nullptr; + + for (auto &db : m_local_file) + { + if (db.name() == "comp_" + id) + { + auto chem_comp = db.get("chem_comp"); + if (not chem_comp) + break; + + try { - if (std::exchange(first, false)) - formula += ' '; - formula += symbol; - if (count > 1) - formula += std::to_string(count); + const auto &[id, name, threeLetterCode, group] = + chem_comp->front().get("id", "name", "three_letter_code", "group"); + + result = construct_compound(db, id, name, threeLetterCode, group); + } + catch (const std::exception &ex) + { + std::throw_with_nested(std::runtime_error("Error loading compound " + id)); } - std::string type; - if (cif::iequals(group, "peptide") or cif::iequals(group, "l-peptide") or cif::iequals(group, "l-peptide linking")) - type = "L-PEPTIDE LINKING"; - else if (cif::iequals(group, "dna")) - type = "DNA LINKING"; - else if (cif::iequals(group, "rna")) - type = "RNA LINKING"; - else - type = "NON-POLYMER"; - - db["chem_comp"].emplace({ - { "id", id }, - { "name", name }, - { "type", type }, - { "formula", formula }, - { "pdbx_formal_charge", formal_charge }, - { "formula_weight", formula_weight }, - { "three_letter_code", threeLetterCode } - }); - - m_compounds.push_back(new compound(db)); + break; } } - // compound *create(const std::string &id) override; + return result; +} - private: - cif::file m_local_file; -}; +compound *local_compound_factory_impl::construct_compound(const datablock &rdb, const std::string &id, + const std::string &name, const std::string &three_letter_code, const std::string &group) +{ + cif::datablock db(id); -// compound *local_compound_factory_impl::create(const std::string &id) -// { -// compound *result = nullptr; + float formula_weight = 0; + int formal_charge = 0; + std::map formula_data; -// for (auto &db : m_local_file) -// { -// if (db.name() == id) -// { -// cif::datablock db_copy(db); + for (size_t ord = 1; const auto &[atom_id, type_symbol, type, charge, x, y, z] : + rdb["chem_comp_atom"].rows( + "atom_id", "type_symbol", "type", "charge", "x", "y", "z")) + { + auto atom = cif::atom_type_traits(type_symbol); + formula_weight += atom.weight(); -// try -// { -// result = new compound(db_copy, 1); -// } -// catch (const std::exception &ex) -// { -// std::throw_with_nested(std::runtime_error("Error loading compound " + id)); -// } + formula_data[type_symbol] += 1; + db["chem_comp_atom"].emplace({ + { "comp_id", id }, + { "atom_id", atom_id }, + { "type_symbol", type_symbol }, + { "charge", charge }, + { "model_Cartn_x", x, 3 }, + { "model_Cartn_y", y, 3 }, + { "model_Cartn_z", z, 3 }, + { "pdbx_ordinal", ord++ } + }); -// std::shared_lock lock(mMutex); -// m_compounds.push_back(result); + formal_charge += charge; + } + + for (size_t ord = 1; const auto &[atom_id_1, atom_id_2, type, aromatic] : + rdb["chem_comp_bond"].rows("atom_id_1", "atom_id_2", "type", "aromatic")) + { + std::string value_order("SING"); -// break; -// } -// } + if (cif::iequals(type, "single") or cif::iequals(type, "sing")) + value_order = "SING"; + else if (cif::iequals(type, "double") or cif::iequals(type, "doub")) + value_order = "DOUB"; + else if (cif::iequals(type, "triple") or cif::iequals(type, "trip")) + value_order = "TRIP"; -// return result; -// } + db["chem_comp_bond"].emplace({ + { "comp_id", id }, + { "atom_id_1", atom_id_1 }, + { "atom_id_2", atom_id_2 }, + { "value_order", value_order }, + { "pdbx_aromatic_flag", aromatic }, + // TODO: fetch stereo_config info from chem_comp_chir + { "pdbx_ordinal", ord++ } + }); + } + + db.emplace_back(rdb["pdbx_chem_comp_descriptor"]); + + std::string formula; + for (bool first = true; const auto &[symbol, count]: formula_data) + { + if (std::exchange(first, false)) + formula += ' '; + formula += symbol; + if (count > 1) + formula += std::to_string(count); + } + + std::string type; + if (cif::iequals(group, "peptide") or cif::iequals(group, "l-peptide") or cif::iequals(group, "l-peptide linking")) + type = "L-PEPTIDE LINKING"; + else if (cif::iequals(group, "dna")) + type = "DNA LINKING"; + else if (cif::iequals(group, "rna")) + type = "RNA LINKING"; + else + type = "NON-POLYMER"; + + db["chem_comp"].emplace({ + { "id", id }, + { "name", name }, + { "type", type }, + { "formula", formula }, + { "pdbx_formal_charge", formal_charge }, + { "formula_weight", formula_weight }, + { "three_letter_code", three_letter_code } + }); + + std::shared_lock lock(mMutex); + + auto result = new compound(db); + m_compounds.push_back(result); + return result; +} // -------------------------------------------------------------------- From a4680f7d38dd4c93c2ef8ea263d7b5df169e07fe Mon Sep 17 00:00:00 2001 From: "Maarten L. Hekkelman" Date: Sat, 9 Mar 2024 13:54:53 +0100 Subject: [PATCH 4/6] error_code should be checked differently? --- include/cif++/category.hpp | 1 + include/cif++/item.hpp | 10 +++++----- include/cif++/model.hpp | 2 +- include/cif++/text.hpp | 4 ++-- src/category.cpp | 2 +- src/model.cpp | 4 ++-- src/pdb/cif2pdb.cpp | 6 +++--- src/pdb/pdb2cif.cpp | 6 +++--- src/pdb/reconstruct.cpp | 4 ++-- src/pdb/validate-pdbx.cpp | 4 ++-- src/symmetry.cpp | 4 ++-- src/symop-map-generator.cpp | 2 +- src/validate.cpp | 8 ++++---- test/reconstruction-test.cpp | 2 +- test/unit-v2-test.cpp | 4 ++-- 15 files changed, 32 insertions(+), 31 deletions(-) diff --git a/include/cif++/category.hpp b/include/cif++/category.hpp index e4bbeb04..f0237808 100644 --- a/include/cif++/category.hpp +++ b/include/cif++/category.hpp @@ -1263,6 +1263,7 @@ class category { } +#pragma warning("NEED TO FIX THIS!") category *linked; const link_validator *v; }; diff --git a/include/cif++/item.hpp b/include/cif++/item.hpp index 0b7d85e7..e0804e2a 100644 --- a/include/cif++/item.hpp +++ b/include/cif++/item.hpp @@ -117,7 +117,7 @@ class item char buffer[32]; auto r = to_chars(buffer, buffer + sizeof(buffer) - 1, value, chars_format::fixed, precision); - if (r.ec != std::errc()) + if ((bool)r.ec) throw std::runtime_error("Could not format number"); m_value.assign(buffer, r.ptr - buffer); @@ -136,7 +136,7 @@ class item char buffer[32]; auto r = to_chars(buffer, buffer + sizeof(buffer) - 1, value, chars_format::general); - if (r.ec != std::errc()) + if ((bool)r.ec) throw std::runtime_error("Could not format number"); m_value.assign(buffer, r.ptr - buffer); @@ -151,7 +151,7 @@ class item char buffer[32]; auto r = std::to_chars(buffer, buffer + sizeof(buffer) - 1, value); - if (r.ec != std::errc()) + if ((bool)r.ec) throw std::runtime_error("Could not format number"); m_value.assign(buffer, r.ptr - buffer); @@ -560,7 +560,7 @@ struct item_handle::item_value_as an std::from_chars_result r = (b + 1 < e and *b == '+' and std::isdigit(b[1])) ? selected_charconv::from_chars(b + 1, e, result) : selected_charconv::from_chars(b, e, result); - if (r.ec != std::errc() or r.ptr != e) + if ((bool)r.ec or r.ptr != e) { result = {}; if (cif::VERBOSE) @@ -595,7 +595,7 @@ struct item_handle::item_value_as an std::from_chars_result r = (b + 1 < e and *b == '+' and std::isdigit(b[1])) ? selected_charconv::from_chars(b + 1, e, v) : selected_charconv::from_chars(b, e, v); - if (r.ec != std::errc() or r.ptr != e) + if ((bool)r.ec or r.ptr != e) { if (cif::VERBOSE) { diff --git a/include/cif++/model.hpp b/include/cif++/model.hpp index 1d5ff044..cbb9e09c 100644 --- a/include/cif++/model.hpp +++ b/include/cif++/model.hpp @@ -741,7 +741,7 @@ class sugar : public residue { int result; auto r = std::from_chars(m_auth_seq_id.data(), m_auth_seq_id.data() + m_auth_seq_id.length(), result); - if (r.ec != std::errc()) + if ((bool)r.ec) throw std::runtime_error("The auth_seq_id should be a number for a sugar"); return result; } diff --git a/include/cif++/text.hpp b/include/cif++/text.hpp index 486dc32b..4314c47b 100644 --- a/include/cif++/text.hpp +++ b/include/cif++/text.hpp @@ -383,7 +383,7 @@ std::from_chars_result from_chars(const char *first, const char *last, FloatType int exponent = 0; bool done = false; - while (not done and result.ec == std::errc()) + while (not done and not (bool)result.ec) { char ch = result.ptr != last ? *result.ptr : 0; ++result.ptr; @@ -467,7 +467,7 @@ std::from_chars_result from_chars(const char *first, const char *last, FloatType } } - if (result.ec == std::errc()) + if (not (bool)result.ec) { long double v = f * vi * sign; if (exponent != 0) diff --git a/src/category.cpp b/src/category.cpp index e692b21a..5e95a5f0 100644 --- a/src/category.cpp +++ b/src/category.cpp @@ -791,7 +791,7 @@ bool category::is_valid() const iv->validate_value(vi->text(), ec); - if (ec != std::errc()) + if ((bool)ec) { m_validator->report_error(ec, m_name, m_items[cix].m_name, false); continue; diff --git a/src/model.cpp b/src/model.cpp index 3c2e2927..c70be4a4 100644 --- a/src/model.cpp +++ b/src/model.cpp @@ -74,7 +74,7 @@ int atom::atom_impl::get_property_int(std::string_view name) const auto s = get_property(name); std::from_chars_result r = std::from_chars(s.data(), s.data() + s.length(), result); - if (r.ec != std::errc() and VERBOSE > 0) + if ((bool)r.ec and VERBOSE > 0) std::cerr << "Error converting " << s << " to number for property " << name << '\n'; } return result; @@ -88,7 +88,7 @@ float atom::atom_impl::get_property_float(std::string_view name) const auto s = get_property(name); std::from_chars_result r = cif::from_chars(s.data(), s.data() + s.length(), result); - if (r.ec != std::errc() and VERBOSE > 0) + if ((bool)r.ec and VERBOSE > 0) std::cerr << "Error converting " << s << " to number for property " << name << '\n'; } return result; diff --git a/src/pdb/cif2pdb.cpp b/src/pdb/cif2pdb.cpp index 3f802b66..bb3007c4 100644 --- a/src/pdb/cif2pdb.cpp +++ b/src/pdb/cif2pdb.cpp @@ -681,7 +681,7 @@ class Fi : public FBase { long l = 0; auto r = std::from_chars(s.data(), s.data() + s.length(), l); - if (r.ec != std::errc()) + if ((bool)r.ec) { if (VERBOSE > 0) std::cerr << "Failed to write '" << s << "' as a long from field " << mField << ", this indicates an error in the code for writing PDB files\n"; @@ -719,7 +719,7 @@ class Ff : public FBase double d = 0; auto r = cif::from_chars(s.data(), s.data() + s.length(), d); - if (r.ec != std::errc()) + if ((bool)r.ec) { if (VERBOSE > 0) std::cerr << "Failed to write '" << s << "' as a double from field " << mField << ", this indicates an error in the code for writing PDB files\n"; @@ -3393,7 +3393,7 @@ std::tuple WriteCoordinatesForModel(std::ostream &pdbFile, const datab { int nr = 0; auto r = std::from_chars(modelNum.data(), modelNum.data() + modelNum.length(), nr); - if (r.ec != std::errc()) + if ((bool)r.ec) { if (VERBOSE > 0) std::cerr << "Model number '" << modelNum << "' is not a valid integer\n"; diff --git a/src/pdb/pdb2cif.cpp b/src/pdb/pdb2cif.cpp index cac7c0a1..9cc1be4b 100644 --- a/src/pdb/pdb2cif.cpp +++ b/src/pdb/pdb2cif.cpp @@ -1132,7 +1132,7 @@ void PDBFileParser::PreParseInput(std::istream &is) if (not cs.empty()) { auto r = std::from_chars(cs.data(), cs.data() + cs.length(), result); - if (r.ec != std::errc()) + if ((bool)r.ec) throw std::runtime_error("Continuation std::string '" + cs + "' is not valid"); } @@ -1397,7 +1397,7 @@ void PDBFileParser::PreParseInput(std::istream &is) { auto f = cur->vF(74, 78); auto r = cif::from_chars(f.data(), f.data() + f.length(), link.distance); - if (r.ec != std::errc() and cif::VERBOSE > 0) + if ((bool)r.ec and cif::VERBOSE > 0) std::cerr << "Error parsing link distance at line " << cur->mLineNr << '\n'; } // 74 – 78 Real(5.2) Length Link distance @@ -5306,7 +5306,7 @@ void PDBFileParser::ParseConnectivtyAnnotation() double d; auto r = cif::from_chars(distance.data(), distance.data() + distance.length(), d); - if (r.ec != std::errc()) + if ((bool)r.ec) { if (cif::VERBOSE > 0) std::cerr << "Distance value '" << distance << "' is not a valid float in LINK record\n"; diff --git a/src/pdb/reconstruct.cpp b/src/pdb/reconstruct.cpp index 5ac73262..4562a5bc 100644 --- a/src/pdb/reconstruct.cpp +++ b/src/pdb/reconstruct.cpp @@ -514,14 +514,14 @@ void checkAtomRecords(datablock &db) float v; auto s = row.get(item_name); - if (auto [ptr, ec] = cif::from_chars(s.data(), s.data() + s.length(), v); ec != std::errc()) + if (auto [ptr, ec] = cif::from_chars(s.data(), s.data() + s.length(), v); (bool)ec) continue; if (s.length() < prec + 1 or s[s.length() - prec - 1] != '.') { char b[12]; - if (auto [ptr, ec] = cif::to_chars(b, b + sizeof(b), v, cif::chars_format::fixed, prec); ec == std::errc()) + if (auto [ptr, ec] = cif::to_chars(b, b + sizeof(b), v, cif::chars_format::fixed, prec); (bool)ec) row.assign(item_name, { b, static_cast(ptr - b) }, false, false); } } diff --git a/src/pdb/validate-pdbx.cpp b/src/pdb/validate-pdbx.cpp index e596a393..d67f2766 100644 --- a/src/pdb/validate-pdbx.cpp +++ b/src/pdb/validate-pdbx.cpp @@ -71,7 +71,7 @@ bool is_valid_pdbx_file(const file &file, std::string_view dictionary) { std::error_code ec; bool result = is_valid_pdbx_file(file, dictionary, ec); - return result and ec == std::errc(); + return result and not (bool)ec; } bool is_valid_pdbx_file(const file &file, std::error_code &ec) @@ -326,7 +326,7 @@ bool is_valid_pdbx_file(const file &file, std::string_view dictionary, std::erro ec = make_error_code(validation_error::not_valid_pdbx); } - if (not result and ec == std::errc()) + if (not result and (bool)ec) ec = make_error_code(validation_error::not_valid_pdbx); return result; diff --git a/src/symmetry.cpp b/src/symmetry.cpp index fdf6e103..43215ee5 100644 --- a/src/symmetry.cpp +++ b/src/symmetry.cpp @@ -111,7 +111,7 @@ sym_op::sym_op(std::string_view s) m_tb = r.ptr[2] - '0'; m_tc = r.ptr[3] - '0'; - if (r.ec != std::errc() or rnri > 192 or r.ptr[0] != '_' or m_ta > 9 or m_tb > 9 or m_tc > 9) + if ((bool)r.ec or rnri > 192 or r.ptr[0] != '_' or m_ta > 9 or m_tb > 9 or m_tc > 9) throw std::invalid_argument("Could not convert string into sym_op"); } @@ -119,7 +119,7 @@ std::string sym_op::string() const { char b[9]; auto r = std::to_chars(b, b + sizeof(b), m_nr); - if (r.ec != std::errc() or r.ptr > b + 4) + if ((bool)r.ec or r.ptr > b + 4) throw std::runtime_error("Could not write out symmetry operation to string"); *r.ptr++ = '_'; diff --git a/src/symop-map-generator.cpp b/src/symop-map-generator.cpp index 5fdfb8bd..e5b02ba9 100644 --- a/src/symop-map-generator.cpp +++ b/src/symop-map-generator.cpp @@ -280,7 +280,7 @@ int main(int argc, char* const argv[]) if (std::isdigit(line[0])) // start of new spacegroup { auto r = std::from_chars(line.data(), line.data() + line.length(), sgnr); - if (r.ec != std::errc()) + if ((bool)r.ec) throw std::runtime_error("Error parsing symop.lib file"); rnr = 1; continue; diff --git a/src/validate.cpp b/src/validate.cpp index a60798f7..c7efe966 100644 --- a/src/validate.cpp +++ b/src/validate.cpp @@ -138,7 +138,7 @@ int type_validator::compare(std::string_view a, std::string_view b) const ra = selected_charconv::from_chars(a.data(), a.data() + a.length(), da); rb = selected_charconv::from_chars(b.data(), b.data() + b.length(), db); - if (ra.ec == std::errc() and rb.ec == std::errc()) + if (not (bool)ra.ec and not (bool)rb.ec) { auto d = da - db; if (std::abs(d) > std::numeric_limits::epsilon()) @@ -149,7 +149,7 @@ int type_validator::compare(std::string_view a, std::string_view b) const result = -1; } } - else if (ra.ec == std::errc()) + else if ((bool)ra.ec) result = 1; else result = -1; @@ -222,7 +222,7 @@ void item_validator::operator()(std::string_view value) const bool item_validator::validate_value(std::string_view value, std::error_code &ec) const noexcept { - ec = {}; + ec.clear(); if (not value.empty() and value != "?" and value != ".") { @@ -232,7 +232,7 @@ bool item_validator::validate_value(std::string_view value, std::error_code &ec) ec = make_error_code(validation_error::value_is_not_in_enumeration_list); } - return ec == std::errc(); + return not (bool)ec; } // -------------------------------------------------------------------- diff --git a/test/reconstruction-test.cpp b/test/reconstruction-test.cpp index 058ef442..c48aeae1 100644 --- a/test/reconstruction-test.cpp +++ b/test/reconstruction-test.cpp @@ -54,7 +54,7 @@ TEST_CASE("reconstruct") std::error_code ec; CHECK_FALSE(cif::pdb::is_valid_pdbx_file(f, ec)); - CHECK(ec != std::errc{}); + CHECK((bool)ec); CHECK(cif::pdb::reconstruct_pdbx(f)); } diff --git a/test/unit-v2-test.cpp b/test/unit-v2-test.cpp index 734c0664..a9f14dd6 100644 --- a/test/unit-v2-test.cpp +++ b/test/unit-v2-test.cpp @@ -101,7 +101,7 @@ TEST_CASE("cc_1") float tv; const auto &[ptr, ec] = cif::from_chars(txt.data(), txt.data() + txt.length(), tv); - REQUIRE(ec == std::errc()); + CHECK_FALSE((bool)ec); REQUIRE(tv == val); if (ch != 0) REQUIRE(*ptr == ch); @@ -119,7 +119,7 @@ TEST_CASE("cc_2") char buffer[64]; const auto &[ptr, ec] = cif::to_chars(buffer, buffer + sizeof(buffer), val, cif::chars_format::fixed, prec); - REQUIRE(ec == std::errc()); + CHECK_FALSE((bool)ec); REQUIRE(buffer == test); } From fb56a9cd6eea292b012f5171a7b30d11b4672c32 Mon Sep 17 00:00:00 2001 From: "Maarten L. Hekkelman" Date: Sat, 9 Mar 2024 14:03:45 +0100 Subject: [PATCH 5/6] version bump --- CMakeLists.txt | 2 +- changelog | 3 +++ include/cif++/category.hpp | 2 +- src/datablock.cpp | 8 ++++++++ 4 files changed, 13 insertions(+), 2 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 1d60b3c6..9c012e69 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -27,7 +27,7 @@ cmake_minimum_required(VERSION 3.16) # set the project name project( libcifpp - VERSION 7.0.1 + VERSION 7.0.2 LANGUAGES CXX) list(PREPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake") diff --git a/changelog b/changelog index 1c9aa9fe..9c18f78f 100644 --- a/changelog +++ b/changelog @@ -1,3 +1,6 @@ +Version 7.0.2 +- Fix in testing error_code results. + Version 7.0.1 - Various reconstruction fixes - category order in output fixed diff --git a/include/cif++/category.hpp b/include/cif++/category.hpp index f0237808..b727447b 100644 --- a/include/cif++/category.hpp +++ b/include/cif++/category.hpp @@ -1263,7 +1263,7 @@ class category { } -#pragma warning("NEED TO FIX THIS!") +// TODO: NEED TO FIX THIS! category *linked; const link_validator *v; }; diff --git a/src/datablock.cpp b/src/datablock.cpp index 784f147c..3af8d035 100644 --- a/src/datablock.cpp +++ b/src/datablock.cpp @@ -108,6 +108,9 @@ bool datablock::validate_links() const { bool result = true; + for (auto &cat : *this) + cat.update_links(*this); + for (auto &cat : *this) result = cat.validate_links() and result; @@ -175,6 +178,11 @@ std::tuple datablock::emplace(std::string_view name) } assert(i != end()); + + // links may have changed... + for (auto &cat : *this) + cat.update_links(*this); + return std::make_tuple(i, is_new); } From 92bd52da12d10f7629e0b3522debad71548133e3 Mon Sep 17 00:00:00 2001 From: "Maarten L. Hekkelman" Date: Sat, 9 Mar 2024 14:13:37 +0100 Subject: [PATCH 6/6] get that code compiling --- include/cif++/category.hpp | 2 +- src/category.cpp | 6 +++--- src/datablock.cpp | 2 +- 3 files changed, 5 insertions(+), 5 deletions(-) diff --git a/include/cif++/category.hpp b/include/cif++/category.hpp index b727447b..9c96d4b8 100644 --- a/include/cif++/category.hpp +++ b/include/cif++/category.hpp @@ -182,7 +182,7 @@ class category /// @brief Update the links in this category /// @param db The enclosing @ref datablock - void update_links(datablock &db); + void update_links(const datablock &db); /// @brief Return the global @ref validator for the data /// @return The @ref validator or nullptr if not assigned diff --git a/src/category.cpp b/src/category.cpp index 5e95a5f0..65fb2918 100644 --- a/src/category.cpp +++ b/src/category.cpp @@ -666,7 +666,7 @@ void category::set_validator(const validator *v, datablock &db) update_links(db); } -void category::update_links(datablock &db) +void category::update_links(const datablock &db) { m_child_links.clear(); m_parent_links.clear(); @@ -675,7 +675,7 @@ void category::update_links(datablock &db) { for (auto link : m_validator->get_links_for_parent(m_name)) { - auto childCat = db.get(link->m_child_category); + auto childCat = const_cast(db.get(link->m_child_category)); if (childCat == nullptr) continue; m_child_links.emplace_back(childCat, link); @@ -683,7 +683,7 @@ void category::update_links(datablock &db) for (auto link : m_validator->get_links_for_child(m_name)) { - auto parentCat = db.get(link->m_parent_category); + auto parentCat = const_cast(db.get(link->m_parent_category)); if (parentCat == nullptr) continue; m_parent_links.emplace_back(parentCat, link); diff --git a/src/datablock.cpp b/src/datablock.cpp index 3af8d035..6b9c418b 100644 --- a/src/datablock.cpp +++ b/src/datablock.cpp @@ -109,7 +109,7 @@ bool datablock::validate_links() const bool result = true; for (auto &cat : *this) - cat.update_links(*this); + const_cast(cat).update_links(*this); for (auto &cat : *this) result = cat.validate_links() and result;