- changed compound::is_known_peptide/is_know_base

- Add audit_conform only if file is really valid
- Added reconstruction code for PDBx

CMakeLists.txt

@@ -564,6 +564,7 @@ if(BUILD_TESTING)
 		rename-compound
 		rename-compound
 		sugar
 		sugar
 		spinner
 		spinner
+		reconstruction
 		validate-pdbx)
 		validate-pdbx)
 
 
 	foreach(CIFPP_TEST IN LISTS CIFPP_tests)
 	foreach(CIFPP_TEST IN LISTS CIFPP_tests)

include/cif++/compound.hpp

@@ -166,6 +166,12 @@ class compound
 		return m_id == "HOH" or m_id == "H2O" or m_id == "WAT";
 		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
 	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)
 	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();
 	void pop_dictionary();
 
 
 	/// Return whether @a res_name is a valid and known peptide
 	/// 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;
 	bool is_known_peptide(const std::string &res_name) const;
 
 
 	/// Return whether @a res_name is a valid and known base
 	/// 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;
 	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
 	/// \brief Create the compound object for \a id
 	///
 	///
 	/// This will create the compound instance for \a id if it doesn't exist already.
 	/// 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.
 	/// 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
 	/// \param id	The compound ID, a three letter code usually
 	/// \result		The compound, or nullptr if it could not be created (missing info)
 	/// \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();
 	~compound_factory();
 
 
 	CIFPP_EXPORT static const std::map<std::string, char> kAAMap, ///< Globally accessible static list of the default amino acids
 	CIFPP_EXPORT static const std::map<std::string, char> kAAMap, ///< Globally accessible static list of the default amino acids
 		kBaseMap;                                                 ///< Globally accessible static list of the default bases
 		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:
   private:
 	compound_factory();
 	compound_factory();

include/cif++/datablock.hpp

@@ -107,6 +107,15 @@ class datablock : public std::list<category>
 	bool is_valid() const;
 	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
 	 * @brief Validates all contained data for valid links between parents and children
 	 * as defined in the validator
 	 * as defined in the validator
 	 * 
 	 * 

include/cif++/pdb.hpp

@@ -109,9 +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 file The cif::file that hopefully contains some valid data
  * \param dictionary The mmcif dictionary to use
  * \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
 /** \brief This is an extension to cif::validator, use the logic in common
  * PDBx files to see if the file is internally consistent.
  * PDBx files to see if the file is internally consistent.

include/cif++/validate.hpp

@@ -170,6 +170,33 @@ inline std::error_condition make_error_condition(validation_error e)
 
 
 // --------------------------------------------------------------------
 // --------------------------------------------------------------------
 
 
+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)
+	{
+	}
+
+	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);
+};
+
+// --------------------------------------------------------------------
+
 /** @brief the primitive types known */
 /** @brief the primitive types known */
 enum class DDL_PrimitiveType
 enum class DDL_PrimitiveType
 {
 {

rsrc/ccd-subset.cif

@@ -2712,4 +2712,96 @@ _pdbx_chem_comp_audit.processing_site
 HIS "Create component"  1999-07-08 EBI  
 HIS "Create component"  1999-07-08 EBI  
 HIS "Modify descriptor" 2011-06-04 RCSB 
 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  
+##

src/category.cpp

@@ -644,7 +644,7 @@ iset category::key_items() const
 		throw std::runtime_error("No Validator specified");
 		throw std::runtime_error("No Validator specified");
 
 
 	if (m_cat_validator == nullptr)
 	if (m_cat_validator == nullptr)
-		m_validator->report_error(validation_error::undefined_category);
+		throw validation_exception(validation_error::undefined_category);
 
 
 	iset result;
 	iset result;
 	for (auto &iv : m_cat_validator->m_item_validators)
 	for (auto &iv : m_cat_validator->m_item_validators)
@@ -659,7 +659,7 @@ std::set<uint16_t> category::key_item_indices() const
 		throw std::runtime_error("No Validator specified");
 		throw std::runtime_error("No Validator specified");
 
 
 	if (m_cat_validator == nullptr)
 	if (m_cat_validator == nullptr)
-		m_validator->report_error(validation_error::undefined_category);
+		throw validation_exception(validation_error::undefined_category);
 
 
 	std::set<uint16_t> result;
 	std::set<uint16_t> result;
 	for (auto &k : m_cat_validator->m_keys)
 	for (auto &k : m_cat_validator->m_keys)
@@ -831,7 +831,7 @@ bool category::is_valid() const
 
 
 			if (iv == nullptr)
 			if (iv == nullptr)
 			{
 			{
-				m_validator->report_error(validation_error::unknown_item, m_name, m_items[cix].m_name, false);
+				// no need to report, should have been reported already above
 				result = false;
 				result = false;
 				continue;
 				continue;
 			}
 			}
@@ -1348,20 +1348,32 @@ void category::update_value(const std::vector<row_handle> &rows, std::string_vie
 
 
 	auto colIx = get_item_ix(item_name);
 	auto colIx = get_item_ix(item_name);
 	if (colIx >= m_items.size())
 	if (colIx >= m_items.size())
-		throw std::runtime_error("Invalid item " + std::string{ value } + " for " + m_name);
+		throw validation_exception(validation_error::unknown_item, m_name, item_name);
 
 
 	auto &col = m_items[colIx];
 	auto &col = m_items[colIx];
 
 
 	// check the value
 	// check the value
 	if (col.m_validator)
 	if (col.m_validator)
-		(*col.m_validator)(value);
+	{
+		std::error_code ec;
+		col.m_validator->validate_value(value, ec);
+		if (ec)
+			throw validation_exception(ec, m_name, item_name);
+	}
 
 
 	// first some sanity checks, what was the old value and is it the same for all rows?
 	// first some sanity checks, what was the old value and is it the same for all rows?
 	std::string oldValue{ rows.front()[item_name].text() };
 	std::string oldValue{ rows.front()[item_name].text() };
 	for (auto row : rows)
 	for (auto row : rows)
 	{
 	{
 		if (oldValue != row[item_name].text())
 		if (oldValue != row[item_name].text())
-			throw std::runtime_error("Inconsistent old values in update_value");
+		{
+			std::ostringstream os;
+
+			os << "Inconsistent old values in update_value, trying to set " << std::quoted(value)
+			   << " as value for item " << item_name << " in category " << m_name;
+
+			throw std::runtime_error(os.str());
+		}
 	}
 	}
 
 
 	if (oldValue == value) // no need to do anything
 	if (oldValue == value) // no need to do anything

src/compound.cpp

@@ -311,6 +311,18 @@ float compound::bond_length(const std::string &atomId_1, const std::string &atom
 }
 }
 
 
 // --------------------------------------------------------------------
 // --------------------------------------------------------------------
+
+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
 // known amino acids and bases
 
 
 const std::map<std::string, char> compound_factory::kAAMap{
 const std::map<std::string, char> compound_factory::kAAMap{
@@ -660,25 +672,67 @@ void compound_factory::pop_dictionary()
 		m_impl = m_impl->next();
 		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)
 	if (not result)
 		report_missing_compound(id);
 		report_missing_compound(id);
 	return result;
 	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<compound_factory&>(*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<compound_factory&>(*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;
 	static bool s_reported = false;
 	if (std::exchange(s_reported, true) == false)
 	if (std::exchange(s_reported, true) == false)

src/datablock.cpp

@@ -85,6 +85,40 @@ bool datablock::is_valid() const
 	return result;
 	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 datablock::validate_links() const
 {
 {
 	bool result = true;
 	bool result = true;
@@ -243,35 +277,6 @@ void datablock::write(std::ostream &os) const
 
 
 	if (m_validator and size() > 0)
 	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 (m_validator->get_validator_for_category("audit_conform") != nullptr)
-		{
-			auto *audit_conform = get("audit_conform");
-			if (audit_conform == nullptr or audit_conform->size() != 1) // There should be one entry here, I guess
-				audit_conform = nullptr;
-			else
-			{
-				// And the name and version should be filled in of course
-				auto &e = audit_conform->front();
-				if (e["dict_name"].empty() or e["dict_version"].empty())
-					audit_conform = nullptr;
-			}
-
-			if (not audit_conform)
-			{
-				category auditConform("audit_conform");
-				// clang-format off
-				auditConform.emplace({
-					{ "dict_name", m_validator->name() },
-					{ "dict_version", m_validator->version() }
-				});
-				// clang-format on
-				auditConform.write(os);
-			}
-		}
-
 		// base order on parent child relationships, parents first
 		// base order on parent child relationships, parents first
 
 
 		cat_order_t cat_order;
 		cat_order_t cat_order;

src/pdb/pdb2cif.cpp

@@ -3646,7 +3646,7 @@ void PDBFileParser::ConstructEntities()
 			PDBChain::AtomRes ar{ resName, resSeq, iCode };
 			PDBChain::AtomRes ar{ resName, resSeq, iCode };
 
 
 			if ((chain.mResiduesSeen.empty() or chain.mResiduesSeen.back() != ar) and
 			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);
 				chain.mResiduesSeen.push_back(ar);
 			}
 			}
@@ -3731,11 +3731,8 @@ void PDBFileParser::ConstructEntities()
 			{
 			{
 				std::string resName = chain.mResiduesSeen[ix].mMonID;
 				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;
 					chain.mTerIndex = ix + 1;
-				}
 
 
 				InsertChemComp(resName);
 				InsertChemComp(resName);
 			}
 			}
@@ -3814,7 +3811,7 @@ void PDBFileParser::ConstructEntities()
 			int residueCount = (residuePerChainCounter[chainID] += 1);
 			int residueCount = (residuePerChainCounter[chainID] += 1);
 
 
 			// There appears to be a program that writes out HETATM records as ATOM records....
 			// 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
 				terminatedChains.count(chainID) or
 				(chain.mTerIndex > 0 and residueCount >= chain.mTerIndex))
 				(chain.mTerIndex > 0 and residueCount >= chain.mTerIndex))
 			{
 			{

src/pdb/reconstruct.cpp

@@ -31,12 +31,168 @@
 namespace cif::pdb
 namespace cif::pdb
 {
 {
 
 
-void fillLabelAsymID(category &atom_site)
+using residue_key_type = std::tuple<
+	std::optional<std::string>,
+	std::optional<int>,
+	std::optional<std::string>,
+	std::optional<std::string>,
+	std::optional<int>,
+	std::optional<std::string>>;
+
+template <typename T>
+auto get_either_or(std::optional<T> &a, std::optional<T> &b)
 {
 {
-	// pray that label_entity_id is filled in and use that to discriminate between asyms
+	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<std::vector<residue_key_type>> entities;
+
+	std::string lastAsymID;
+	int lastSeqID = -1;
+	std::vector<residue_key_type> waters;
+
+	for (residue_key_type k : atom_site.rows<std::optional<std::string>,
+							  std::optional<int>,
+							  std::optional<std::string>,
+							  std::optional<std::string>,
+							  std::optional<int>,
+							  std::optional<std::string>>(
+			 "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<size_t, std::string> 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::tuple<std::string, std::string>, std::string> mapAuthAsymIDAndEntityToLabelAsymID;
 	std::map<std::tuple<std::string, std::string>, 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] :
 		for (const auto &[label_entity_id, auth_asym_id, label_asym_id] :
 			atom_site.find<std::optional<std::string>, std::string, std::string>(
 			atom_site.find<std::optional<std::string>, std::string, std::string>(
 				key("label_asym_id") != cif::null, "label_entity_id", "auth_asym_id", "label_asym_id"))
 				key("label_asym_id") != cif::null, "label_entity_id", "auth_asym_id", "label_asym_id"))
@@ -58,17 +214,35 @@ void fillLabelAsymID(category &atom_site)
 				break;
 				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<std::string, std::string>(
+				 "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)
 	for (const auto &[key, value] : mapAuthAsymIDAndEntityToLabelAsymID)
 	{
 	{
 		const auto &[auth_asym_id, label_entity_id] = key;
 		const auto &[auth_asym_id, label_entity_id] = key;
 
 
-		for (auto row : atom_site.find(cif::key("label_asym_id") == null and
+		atom_site.update_value(
+			cif::key("label_asym_id") == null and
 				cif::key("auth_asym_id") == auth_asym_id and
 				cif::key("auth_asym_id") == auth_asym_id and
-									   cif::key("label_entity_id") == label_entity_id))
-		{
-			row.assign("label_asym_id", value, false, true);
-		}
+				cif::key("label_entity_id") == label_entity_id,
+			"label_asym_id", value);
 	}
 	}
 
 
 	// Check to see if we're done
 	// Check to see if we're done
@@ -126,6 +300,36 @@ void fixNegativeSeqID(category &atom_site)
 	}
 	}
 }
 }
 
 
+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<item> 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(std::move(items));
+		}
+	}
+}
+
 void checkAtomRecords(datablock &db)
 void checkAtomRecords(datablock &db)
 {
 {
 	using namespace literals;
 	using namespace literals;
@@ -146,44 +350,40 @@ void checkAtomRecords(datablock &db)
 
 
 	for (auto row : 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::string, std::optional<std::string>, std::optional<std::string>, std::optional<std::string>, std::optional<std::string>,
-				std::optional<int>, std::optional<std::string>, std::optional<std::string>, std::optional<std::string>>(
-				"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");
+		residue_key_type k = row.get<std::optional<std::string>,
+			std::optional<int>,
+			std::optional<std::string>,
+			std::optional<std::string>,
+			std::optional<int>,
+			std::optional<std::string>>(
+			"auth_asym_id", "auth_seq_id", "auth_comp_id",
+			"label_asym_id", "label_seq_id", "label_comp_id");
 
 
-		if (symbol.empty())
+		if (row["type_symbol"].empty())
 			throw std::runtime_error("Missing type symbol in atom_site record");
 			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)
 		if (atom_type.count("symbol"_key == symbol) == 0)
 			atom_type.emplace({ { "symbol", symbol } });
 			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");
 			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");
 			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");
 			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);
 		auto compound = cf.create(comp_id);
 
 
 		if (not compound)
 		if (not compound)
 			throw std::runtime_error("Missing compound information for " + comp_id);
 			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);
 		auto chem_comp_entry = chem_comp.find_first("id"_key == comp_id);
 
 
 		if (not chem_comp_entry)
 		if (not chem_comp_entry)
@@ -191,7 +391,7 @@ void checkAtomRecords(datablock &db)
 			chem_comp.emplace({ //
 			chem_comp.emplace({ //
 				{ "id", comp_id },
 				{ "id", comp_id },
 				{ "type", compound->type() },
 				{ "type", compound->type() },
-				{ "mon_nstd_flag", mon_nstd_flag },
+				{ "mon_nstd_flag", cf.is_std_monomer(comp_id) ? "y" : "n" },
 				{ "name", compound->name() },
 				{ "name", compound->name() },
 				{ "formula", compound->formula() },
 				{ "formula", compound->formula() },
 				{ "formula_weight", compound->formula_weight() } });
 				{ "formula_weight", compound->formula_weight() } });
@@ -203,7 +403,7 @@ void checkAtomRecords(datablock &db)
 			if (not chem_comp_entry["type"])
 			if (not chem_comp_entry["type"])
 				items.emplace_back(item{ "type", compound->type() });
 				items.emplace_back(item{ "type", compound->type() });
 			if (not chem_comp_entry["mon_nstd_flag"])
 			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"])
 			if (not chem_comp_entry["name"])
 				items.emplace_back(item{ "name", compound->name() });
 				items.emplace_back(item{ "name", compound->name() });
 			if (not chem_comp_entry["formula"])
 			if (not chem_comp_entry["formula"])
@@ -215,27 +415,24 @@ void checkAtomRecords(datablock &db)
 				chem_comp_entry.assign(std::move(items));
 				chem_comp_entry.assign(std::move(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");
 			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() and *label_seq_id > 0)
-			seq_id = std::to_string(*label_seq_id);
-		else if (auth_seq_id.has_value())
-		{
-			seq_id = *auth_seq_id;
+		int seq_id = get_seq_id(k);
 
 
-			row.assign("label_seq_id", seq_id, false, true);
-		}
+		if (row["label_seq_id"].empty())
+			row["label_seq_id"] = std::to_string(seq_id);
 
 
-		if (not label_atom_id.has_value())
-			row.assign("label_atom_id", asym_id, false, true);
-
-		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) } });
+		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
 		// Rewrite the coordinates and other items that look better in a fixed format
 		// Be careful not to nuke invalidly formatted data here
 		// Be careful not to nuke invalidly formatted data here
@@ -264,27 +461,27 @@ void checkAtomRecords(datablock &db)
 		}
 		}
 	}
 	}
 
 
-	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 *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';
+	// 		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";
-		}
-	}
+	// 			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)
 void checkAtomAnisotropRecords(datablock &db)
@@ -345,14 +542,18 @@ void createStructAsym(datablock &db)
 	auto &atom_site = db["atom_site"];
 	auto &atom_site = db["atom_site"];
 	auto &struct_asym = db["struct_asym"];
 	auto &struct_asym = db["struct_asym"];
 
 
-	for (auto label_asym_id : atom_site.rows<std::string>("label_asym_id"))
+	for (const auto &[label_asym_id, entity_id] : atom_site.rows<std::string, std::string>("label_asym_id", "label_entity_id"))
 	{
 	{
 		if (label_asym_id.empty())
 		if (label_asym_id.empty())
 			throw std::runtime_error("File contains atom_site records without a label_asym_id");
 			throw std::runtime_error("File contains atom_site records without a label_asym_id");
 		if (struct_asym.count(key("id") == label_asym_id) == 0)
 		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
+			});
 		}
 		}
 	}
 	}
 }
 }
@@ -472,12 +673,13 @@ void createEntityPoly(datablock &db)
 	{
 	{
 		std::string type;
 		std::string type;
 		int last_seq_id = -1;
 		int last_seq_id = -1;
-		std::string seq, seq_can;
+		std::map<std::string, std::string> seq, seq_can;
 		bool non_std_monomer = false;
 		bool non_std_monomer = false;
 		bool non_std_linkage = false;
 		bool non_std_linkage = false;
-		std::string pdb_strand_id;
+		std::vector<std::string> pdb_strand_ids;
 
 
-		for (const auto &[comp_id, seq_id, auth_asym_id] : atom_site.find<std::string, int, std::string>("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<std::string, int, std::string>(
+				 "label_entity_id"_key == entity_id, "label_comp_id", "label_seq_id", "auth_asym_id"))
 		{
 		{
 			if (seq_id == last_seq_id)
 			if (seq_id == last_seq_id)
 				continue;
 				continue;
@@ -493,12 +695,12 @@ void createEntityPoly(datablock &db)
 			if (type != "other")
 			if (type != "other")
 			{
 			{
 				std::string c_type;
 				std::string c_type;
-				if (cf.is_known_base(comp_id))
+				if (cf.is_base(comp_id))
 				{
 				{
 					c_type = "polydeoxyribonucleotide";
 					c_type = "polydeoxyribonucleotide";
 					letter = letter_can = compound_factory::kBaseMap.at(comp_id);
 					letter = letter_can = compound_factory::kBaseMap.at(comp_id);
 				}
 				}
-				else if (cf.is_known_peptide(comp_id))
+				else if (cf.is_peptide(comp_id))
 				{
 				{
 					c_type = "polypeptide(L)";
 					c_type = "polypeptide(L)";
 					letter = letter_can = compound_factory::kAAMap.at(comp_id);
 					letter = letter_can = compound_factory::kAAMap.at(comp_id);
@@ -535,27 +737,48 @@ void createEntityPoly(datablock &db)
 					type = "other";
 					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;
+		// sanity check, each seq should be the same
 
 
-		for (auto i = seq_can.begin() + 76; i < seq_can.end(); i += 76)
+		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;
 			auto j = i;
-			while (j < i + 4 and j < seq_can.end())
+			while (j < i + 4 and j < entity_seq_can.end())
 			{
 			{
 				if (*j == '(')
 				if (*j == '(')
 					break;
 					break;
 				++j;
 				++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
 			else
 				i = j;
 				i = j;
 		}
 		}
@@ -565,9 +788,9 @@ void createEntityPoly(datablock &db)
 			{ "type", type },
 			{ "type", type },
 			{ "nstd_linkage", non_std_linkage },
 			{ "nstd_linkage", non_std_linkage },
 			{ "nstd_monomer", non_std_monomer },
 			{ "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, ",") } });
 	}
 	}
 }
 }
 
 
@@ -635,7 +858,19 @@ void createPdbxPolySeqScheme(datablock &db)
 	auto &struct_asym = db["struct_asym"];
 	auto &struct_asym = db["struct_asym"];
 	auto &pdbx_poly_seq_scheme = db["pdbx_poly_seq_scheme"];
 	auto &pdbx_poly_seq_scheme = db["pdbx_poly_seq_scheme"];
 
 
-	for (const auto &[entity_id, pdb_strand_id] : entity_poly.rows<std::string, std::string>("entity_id", "pdbx_strand_id"))
+	// Find the mapping between asym_id and pdb_strand_id first
+	std::map<std::string, std::string> asym_id_to_pdb_strand_map;
+
+	for (const auto &[entity_id, pdb_strand_ids] : entity_poly.rows<std::string, std::string>("entity_id", "pdbx_strand_id"))
+	{
+		for (auto pdb_strand_id : split(pdb_strand_ids, ","))
+		{
+			auto asym_id = atom_site.find_first<std::string>(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<std::string>("entity_id"))
 	{
 	{
 		for (auto asym_id : struct_asym.find<std::string>("entity_id"_key == entity_id, "id"))
 		for (auto asym_id : struct_asym.find<std::string>("entity_id"_key == entity_id, "id"))
 		{
 		{
@@ -656,7 +891,7 @@ void createPdbxPolySeqScheme(datablock &db)
 					{ "auth_seq_num", auth_seq_num },
 					{ "auth_seq_num", auth_seq_num },
 					{ "pdb_mon_id", auth_mon_id },
 					{ "pdb_mon_id", auth_mon_id },
 					{ "auth_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 },
 					{ "pdb_ins_code", ins_code },
 					{ "hetero", hetero } });
 					{ "hetero", hetero } });
 			}
 			}
@@ -738,7 +973,7 @@ void comparePolySeqSchemes(datablock &db)
 	}
 	}
 }
 }
 
 
-void reconstruct_pdbx(file &file, std::string_view dictionary)
+bool reconstruct_pdbx(file &file, std::string_view dictionary)
 {
 {
 	if (file.empty())
 	if (file.empty())
 		throw std::runtime_error("Cannot reconstruct PDBx, file seems to be empty");
 		throw std::runtime_error("Cannot reconstruct PDBx, file seems to be empty");
@@ -773,6 +1008,20 @@ void reconstruct_pdbx(file &file, std::string_view dictionary)
 		entry_id = entry.front().get<std::string>("id");
 		entry_id = entry.front().get<std::string>("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);
+
+	if (db.get("atom_site_anisotrop"))
+		checkAtomAnisotropRecords(db);
+
 	std::vector<std::string> invalidCategories;
 	std::vector<std::string> invalidCategories;
 
 
 	// clean up each category
 	// clean up each category
@@ -847,7 +1096,10 @@ void reconstruct_pdbx(file &file, std::string_view dictionary)
 				{
 				{
 					if (cif::VERBOSE > 0)
 					if (cif::VERBOSE > 0)
 						std::clog << "Adding mandatory item " << item << " to category " << cat.name() << '\n';
 						std::clog << "Adding mandatory item " << item << " to category " << cat.name() << '\n';
+
 					cat.add_item(item);
 					cat.add_item(item);
+
+					cat.update_value(all(), item, "?");
 				}
 				}
 			}
 			}
 
 
@@ -856,7 +1108,11 @@ void reconstruct_pdbx(file &file, std::string_view dictionary)
 			{
 			{
 				auto iv = cv->get_validator_for_item(item_name);
 				auto iv = cv->get_validator_for_item(item_name);
 				if (not iv)
 				if (not iv)
+				{
+					// Drop this item
+					cat.remove_item(item_name);
 					continue;
 					continue;
+				}
 
 
 				auto ix = cat.get_item_ix(item_name);
 				auto ix = cat.get_item_ix(item_name);
 
 
@@ -984,17 +1240,11 @@ void reconstruct_pdbx(file &file, std::string_view dictionary)
 			db.erase(i);
 			db.erase(i);
 	}
 	}
 
 
+	db["chem_comp"].reorder_by_index();
+
 	file.load_dictionary(dictionary);
 	file.load_dictionary(dictionary);
 
 
 	// Now create any missing categories
 	// Now create any missing categories
-
-	// First, see if atom records make sense at all
-	// Will take care of atom_type and chem_comp as well.
-	checkAtomRecords(db);
-
-	if (db.get("atom_site_anisotrop"))
-		checkAtomAnisotropRecords(db);
-
 	// Next make sure we have struct_asym records
 	// Next make sure we have struct_asym records
 	if (db.get("struct_asym") == nullptr)
 	if (db.get("struct_asym") == nullptr)
 		createStructAsym(db);
 		createStructAsym(db);
@@ -1007,6 +1257,13 @@ void reconstruct_pdbx(file &file, std::string_view dictionary)
 
 
 	if (db.get("ndb_poly_seq_scheme") != nullptr)
 	if (db.get("ndb_poly_seq_scheme") != nullptr)
 		comparePolySeqSchemes(db);
 		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
 } // namespace cif::pdb

src/pdb/validate-pdbx.cpp

@@ -145,12 +145,16 @@ bool is_valid_pdbx_file(const file &file, std::string_view dictionary, std::erro
 			last_seq_id = *seq_id;
 			last_seq_id = *seq_id;
 
 
 			auto comp_id = r.get<std::string>("label_comp_id");
 			auto comp_id = r.get<std::string>("label_comp_id");
-			if (not cf.is_known_peptide(comp_id))
+			if (not cf.is_monomer(comp_id))
 				continue;
 				continue;
 
 
 			auto p = pdbx_poly_seq_scheme.find(get_parents_condition(validator, r, pdbx_poly_seq_scheme));
 			auto p = pdbx_poly_seq_scheme.find(get_parents_condition(validator, r, pdbx_poly_seq_scheme));
 			if (p.size() != 1)
 			if (p.size() != 1)
-				throw std::runtime_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"];
 		auto &entity = db["entity"];
@@ -244,9 +248,9 @@ bool is_valid_pdbx_file(const file &file, std::string_view dictionary, std::erro
 					for (auto comp_id : comp_ids)
 					for (auto comp_id : comp_ids)
 					{
 					{
 						std::string letter;
 						std::string letter;
-						if (cf.is_known_base(comp_id))
+						if (compound_factory::kBaseMap.contains(comp_id))
 							letter = compound_factory::kBaseMap.at(comp_id);
 							letter = compound_factory::kBaseMap.at(comp_id);
-						else if (cf.is_known_peptide(comp_id))
+						else if (compound_factory::kAAMap.contains(comp_id))
 							letter = compound_factory::kAAMap.at(comp_id);
 							letter = compound_factory::kAAMap.at(comp_id);
 						else
 						else
 						{
 						{
@@ -304,7 +308,6 @@ bool is_valid_pdbx_file(const file &file, std::string_view dictionary, std::erro
 				if (not seq_match(true, seq_can->begin(), seq_can->end()))
 				if (not seq_match(true, seq_can->begin(), seq_can->end()))
 					throw std::runtime_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;
 		result = true;

src/validate.cpp

@@ -49,6 +49,25 @@ using std::regex;
 namespace cif
 namespace cif
 {
 {
 
 
+validation_exception::validation_exception(std::error_code ec)
+	: runtime_error(ec.message())
+{
+}
+
+validation_exception::validation_exception(std::error_code ec, std::string_view category)
+	: runtime_error(
+		  (std::ostringstream{} << ec.message() << "; category: " << std::quoted(category)).str())
+{
+}
+
+validation_exception::validation_exception(std::error_code ec, std::string_view category, std::string_view item)
+	: runtime_error(
+		  (std::ostringstream{} << ec.message() << "; category: " << std::quoted(category) << "; item: " << std::quoted(item)).str())
+{
+}
+
+// --------------------------------------------------------------------
+
 struct regex_impl : public regex
 struct regex_impl : public regex
 {
 {
 	regex_impl(std::string_view rx)
 	regex_impl(std::string_view rx)
@@ -380,18 +399,10 @@ std::vector<const link_validator *> validator::get_links_for_child(std::string_v
 	return result;
 	return result;
 }
 }
 
 
-// void validator::report_error(const std::string &msg, bool fatal) const
-// {
-// 	if (m_strict or fatal)
-// 		throw validation_error(msg);
-// 	else if (VERBOSE > 0)
-// 		std::cerr << msg << '\n';
-// }
-
 void validator::report_error(std::error_code ec, bool fatal) const
 void validator::report_error(std::error_code ec, bool fatal) const
 {
 {
 	if (m_strict or fatal)
 	if (m_strict or fatal)
-		throw std::system_error(ec);
+		throw validation_exception(ec);
 	else
 	else
 		std::cerr << ec.message() << '\n';
 		std::cerr << ec.message() << '\n';
 }
 }
@@ -399,15 +410,14 @@ void validator::report_error(std::error_code ec, bool fatal) const
 void validator::report_error(std::error_code ec, std::string_view category,
 void validator::report_error(std::error_code ec, std::string_view category,
 	std::string_view item, bool fatal) const
 	std::string_view item, bool fatal) const
 {
 {
-	std::ostringstream os;
-	os << "category: "<< category;
-	if (not item.empty())
-		os << "; item: " << item;
+	auto ex = item.empty() ?
+		validation_exception(ec, category) :
+		validation_exception(ec, category, item);
 
 
 	if (m_strict or fatal)
 	if (m_strict or fatal)
-		throw std::system_error(ec, os.str());
+		throw ex;
 	else
 	else
-		std::cerr << ec.message() << ": " << os.str() << '\n';
+		std::cerr << ex.what() << '\n';
 }
 }
 
 
 // --------------------------------------------------------------------
 // --------------------------------------------------------------------

test/reconstruct/1cbs-stripped-2.cif

+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 
+# 

test/reconstruct/1cbs-stripped.cif

+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 
+# 

test/reconstruction-test.cpp

+/*-
+ * 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 <cif++.hpp>
+
+#include <catch2/catch.hpp>
+
+#include <iostream>
+#include <fstream>
+
+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';
+
+		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