From 381de4946c7ab0cb9e27f9a61376bca942ae0d17 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Wed, 10 Apr 2024 17:12:18 +0200
Subject: [PATCH] branch link refactor
Make sure that the mmcif info object has all branch link info, also
the ones connecting atoms that are not resolved in the structure.
In general, this commit avoids that there is explicit reference to the
underlying structure in the info object, i.e. no actual AtomHandle objects
are stored in there just the raw info from the mmcif file.
Building the connectivity is delegated to MMCifReader.Parse
---
modules/io/pymod/__init__.py | 3 +-
modules/io/pymod/export_mmcif_io.cc | 27 +-
modules/io/src/mol/entity_io_mmcif_handler.cc | 18 +-
modules/io/src/mol/mmcif_info.cc | 81 +-
modules/io/src/mol/mmcif_info.hh | 69 +-
modules/io/src/mol/mmcif_reader.cc | 18 +-
modules/io/tests/test_io_mmcif.py | 101 +-
modules/io/tests/test_mmcif_info.cc | 104 +-
modules/io/tests/testfiles/mmcif/154L.cif | 3007 +++++++++++++++++
9 files changed, 3159 insertions(+), 269 deletions(-)
create mode 100644 modules/io/tests/testfiles/mmcif/154L.cif
diff --git a/modules/io/pymod/__init__.py b/modules/io/pymod/__init__.py
index c29edd1f9..707c8de5e 100644
--- a/modules/io/pymod/__init__.py
+++ b/modules/io/pymod/__init__.py
@@ -436,10 +436,9 @@ def LoadMMCIF(filename, fault_tolerant=None, calpha_only=None,
# of chain-name-strings.
#if reader.HasNext():
- reader.Parse()
+ reader.Parse() # branch links are connected in here
if prof.processor:
prof.processor.Process(ent)
- reader.info.ConnectBranchLinks()
#else:
# raise IOError("File doesn't contain any entities")
if seqres and info:
diff --git a/modules/io/pymod/export_mmcif_io.cc b/modules/io/pymod/export_mmcif_io.cc
index 455dc1ed1..fa09b5bfa 100644
--- a/modules/io/pymod/export_mmcif_io.cc
+++ b/modules/io/pymod/export_mmcif_io.cc
@@ -466,22 +466,14 @@ void export_mmcif_io()
;
class_<MMCifInfoEntityBranchLink>("MMCifInfoEntityBranchLink",
- init<mol::AtomHandle,
- mol::AtomHandle, unsigned char>())
- .def("GetAtom1", &MMCifInfoEntityBranchLink::GetAtom1)
- .def("GetAtom2", &MMCifInfoEntityBranchLink::GetAtom2)
- .def("GetBondOrder", &MMCifInfoEntityBranchLink::GetBondOrder)
- .def("ConnectBranchLink", &MMCifInfoEntityBranchLink::ConnectBranchLink)
- .def("SetAtom1", &MMCifInfoEntityBranchLink::SetAtom1)
- .def("SetAtom2", &MMCifInfoEntityBranchLink::SetAtom2)
- .def("SetBondOrder", &MMCifInfoEntityBranchLink::SetBondOrder)
- .def(self_ns::str(self))
- .add_property("atom1", &MMCifInfoEntityBranchLink::GetAtom1,
- &MMCifInfoEntityBranchLink::SetAtom1)
- .add_property("atom2", &MMCifInfoEntityBranchLink::GetAtom2,
- &MMCifInfoEntityBranchLink::SetAtom2)
- .add_property("bond_order", &MMCifInfoEntityBranchLink::GetBondOrder,
- &MMCifInfoEntityBranchLink::SetBondOrder)
+ init<int, int, const String&,
+ const String&,
+ unsigned char>())
+ .add_property("rnum1", &MMCifInfoEntityBranchLink::rnum1)
+ .add_property("rnum2", &MMCifInfoEntityBranchLink::rnum2)
+ .add_property("aname1", &MMCifInfoEntityBranchLink::aname1)
+ .add_property("aname2", &MMCifInfoEntityBranchLink::aname2)
+ .add_property("bond_order", &MMCifInfoEntityBranchLink::bond_order)
;
class_<MMCifInfoEntityBranchLinkMap>("MMCifInfoEntityBranchLinkMap", init<>())
@@ -544,11 +536,8 @@ void export_mmcif_io()
arg("minor")=-1))
.def("GetRevisions", &MMCifInfo::GetRevisions)
.def("AddEntityBranchLink", &MMCifInfo::AddEntityBranchLink)
- .def("GetEntityBranchLinks", &MMCifInfo::GetEntityBranchLinks)
.def("GetEntityBranchByChain", &MMCifInfo::GetEntityBranchByChain)
- .def("ConnectBranchLinks", &MMCifInfo::ConnectBranchLinks)
.def("GetEntityBranchChainNames", &WrapGetNames)
- .def("GetEntityBranchChains", &MMCifInfo::GetEntityBranchChains)
.def("SetEntityDesc", &MMCifInfo::SetEntityDesc)
.def("GetEntityDesc", &MMCifInfo::GetEntityDesc, return_value_policy<copy_const_reference>())
.def("GetEntityIds", &MMCifInfo::GetEntityIds)
diff --git a/modules/io/src/mol/entity_io_mmcif_handler.cc b/modules/io/src/mol/entity_io_mmcif_handler.cc
index fa12d5a5a..fe5674788 100644
--- a/modules/io/src/mol/entity_io_mmcif_handler.cc
+++ b/modules/io/src/mol/entity_io_mmcif_handler.cc
@@ -55,13 +55,8 @@ void EntityIOMMCIFHandler::Import(mol::EntityHandle& ent,
MMCifReader reader(stream,ent,
IOProfileRegistry::Instance().GetDefault());
reader.Parse();
- // This is a hack: the reader is not available in
- // file_loader.cc/ FileLoader::TryLoadEntity, but this is where the Conop
- // processor is called to establish covalent bonds. Since RequiresProcessor()
- // always returns true, the mechanism always tries to establish bonds, so we
- // do that here.
- MMCifInfo info = reader.GetInfo();
- info.ConnectBranchLinks();
+ // branch links are already connect in Parse call
+ // all other connectivity is delegated to processor call
}
void EntityIOMMCIFHandler::Export(const mol::EntityView& ent,
@@ -76,13 +71,8 @@ void EntityIOMMCIFHandler::Import(mol::EntityHandle& ent,
MMCifReader reader(filename, ent,
IOProfileRegistry::Instance().GetDefault());
reader.Parse();
- // This is a hack: the reader is not available in
- // file_loader.cc/ FileLoader::TryLoadEntity, but this is where the Conop
- // processor is called to establish covalent bonds. Since RequiresProcessor()
- // always returns true, the mechanism always tries to establish bonds, so we
- // do that here.
- MMCifInfo info = reader.GetInfo();
- info.ConnectBranchLinks();
+ // branch links are already connect in Parse call
+ // all other connectivity is delegated to processor call
}
bool EntityIOMMCIFHandler::ProvidesImport(const boost::filesystem::path& loc,
diff --git a/modules/io/src/mol/mmcif_info.cc b/modules/io/src/mol/mmcif_info.cc
index e723440a4..709cb8686 100644
--- a/modules/io/src/mol/mmcif_info.cc
+++ b/modules/io/src/mol/mmcif_info.cc
@@ -203,41 +203,14 @@ MMCifInfoStructRefSeq::AddDif(int seq_rnum, const String& db_rnum, const String&
}
void MMCifInfo::AddEntityBranchLink(String chain_name,
- mol::AtomHandle atom1,
- mol::AtomHandle atom2,
- unsigned char bond_order)
-{
- if (!atom1.IsValid() || !atom2.IsValid()) {
- /* Would love to give details about the atoms... but atom names are not
- available at this point. */
- LOG_WARNING("Invalid branch link found in chain '"+chain_name+"'.");
- return;
- }
- // check if element already exists
- MMCifInfoEntityBranchLinkMap::iterator blm_it =
- entity_branches_.find(chain_name);
- if (blm_it == entity_branches_.end()) {
- // `find` points to the end of the map so chain_name was not found
- std::pair<MMCifInfoEntityBranchLinkMap::iterator, bool> rit =
- entity_branches_.insert(MMCifInfoEntityBranchLinkMap::value_type(chain_name,
- std::vector<MMCifInfoEntityBranchLink>()));
- // let blm_it point to the new element so we can add to the vector
- blm_it = rit.first;
- }
- // add new branch element
- blm_it->second.push_back(MMCifInfoEntityBranchLink(atom1, atom2, bond_order));
-}
-
-const std::vector<MMCifInfoEntityBranchLink> MMCifInfo::GetEntityBranchLinks() const
-{
- std::vector<MMCifInfoEntityBranchLink> all_links;
- MMCifInfoEntityBranchLinkMap::const_iterator blm_it;
- for (blm_it = entity_branches_.begin();
- blm_it != entity_branches_.end(); ++blm_it) {
- std::copy(blm_it->second.begin(), blm_it->second.end(),
- std::back_inserter(all_links));
- }
- return all_links;
+ int rnum1, int rnum2,
+ const String& aname1,
+ const String& aname2,
+ unsigned char bond_order) {
+ // [] operator creates new value if no such element exists for key
+ entity_branches_[chain_name].push_back(MMCifInfoEntityBranchLink(rnum1, rnum2,
+ aname1, aname2,
+ bond_order));
}
const std::vector<MMCifInfoEntityBranchLink> MMCifInfo::GetEntityBranchByChain(
@@ -263,36 +236,6 @@ const std::vector<String> MMCifInfo::GetEntityBranchChainNames() const
return chain_names;
}
-const mol::ChainHandleList MMCifInfo::GetEntityBranchChains() const
-{
- std::vector<mol::ChainHandle> chains;
- MMCifInfoEntityBranchLinkMap::const_iterator blm_it;
- for (blm_it = entity_branches_.begin();
- blm_it != entity_branches_.end(); ++blm_it) {
- chains.push_back(blm_it->second[0].GetAtom1().GetResidue().GetChain());
- }
-
- return chains;
-}
-
-void MMCifInfo::ConnectBranchLinks()
-{
- MMCifInfoEntityBranchLinkMap::iterator blm_it;
- for (blm_it = entity_branches_.begin();
- blm_it != entity_branches_.end(); ++blm_it) {
- // We assume that one chain only comes from one entity, so we go with one
- // editor per chain
- std::vector<MMCifInfoEntityBranchLink>::iterator blv_it =
- blm_it->second.begin();
- if (blv_it != blm_it->second.end()) {
- mol::XCSEditor editor = blv_it->GetAtom1().GetEntity().EditXCS();
- for (; blv_it != blm_it->second.end(); ++blv_it) {
- blv_it->ConnectBranchLink(editor);
- }
- }
- }
-}
-
const MMCifEntityDesc& MMCifInfo::GetEntityDesc(const String& entity_id) const {
MMCifEntityDescMap::const_iterator it = entity_desc_.find(entity_id);
if(it == entity_desc_.end()) {
@@ -330,8 +273,9 @@ std::vector<String> MMCifInfo::GetEntityIdsOfType(const String& entity_type) con
std::ostream& operator<<(std::ostream& os, const MMCifInfoEntityBranchLink& eb)
{
- os << "<MMCifInfoEntityBranchLink atom1:" << eb.GetAtom1() << " atom2:"
- << eb.GetAtom2() << ">";
+ os << "<MMCifInfoEntityBranchLink rnum1:" << eb.rnum1 <<
+ " rnum2: " << eb.rnum2 << " aname1: " << eb.aname1 <<
+ " aname2: " << eb.aname2 << "bond_order: " << eb.bond_order << '>';
return os;
}
@@ -341,8 +285,7 @@ std::ostream& operator<<(std::ostream& os,
os << "<MMCifInfoEntityBranchLinkList";
std::vector<MMCifInfoEntityBranchLink>::const_iterator bl_it;
for (bl_it = eb_list.begin(); bl_it != eb_list.end(); ++bl_it) {
- os << " <atom1:" << bl_it->GetAtom1() << " atom2:"
- << bl_it->GetAtom2() << ">";
+ os << *bl_it;
}
os << ">";
return os;
diff --git a/modules/io/src/mol/mmcif_info.hh b/modules/io/src/mol/mmcif_info.hh
index 438b90611..c658af2b5 100644
--- a/modules/io/src/mol/mmcif_info.hh
+++ b/modules/io/src/mol/mmcif_info.hh
@@ -922,40 +922,30 @@ private:
/// \brief Store information on branched structures (oligosaccharides)
///
-class DLLEXPORT_OST_IO MMCifInfoEntityBranchLink {
-public:
- MMCifInfoEntityBranchLink(mol::AtomHandle atom1,
- mol::AtomHandle atom2,
- unsigned char bond_order):
-atom1_(atom1), atom2_(atom2), bond_order_(bond_order) {}
- mol::AtomHandle GetAtom1() const { return atom1_;}
- mol::AtomHandle GetAtom2() const { return atom2_; }
- unsigned char GetBondOrder() const { return bond_order_; }
- void SetAtom1(mol::AtomHandle atom) { atom1_ = atom; }
- void SetAtom2(mol::AtomHandle atom) { atom2_ = atom; }
- void SetBondOrder(unsigned char bond_order) { bond_order_ = bond_order; }
- void ConnectBranchLink(mol::XCSEditor editor) {
- editor.Connect(atom1_, atom2_, bond_order_);
- }
-
- bool operator==(const MMCifInfoEntityBranchLink& eb) const {
- if (this->atom1_ != eb.atom1_) {
- return false;
- }
- if (this->atom2_ != eb.atom2_) {
- return false;
- }
- return true;
+struct DLLEXPORT_OST_IO MMCifInfoEntityBranchLink {
+ MMCifInfoEntityBranchLink(int rnum1,
+ int rnum2,
+ const String& aname1,
+ const String& aname2,
+ unsigned char bond_order): rnum1(rnum1), rnum2(rnum2),
+ aname1(aname1), aname2(aname2),
+ bond_order(bond_order) { }
+
+ bool operator==(const MMCifInfoEntityBranchLink& rhs) const {
+ return rnum1 == rhs.rnum1 && rnum2 == rhs.rnum2 &&
+ aname1 == rhs.aname1 && aname2 == rhs.aname2 &&
+ bond_order == rhs.bond_order;
}
- bool operator!=(const MMCifInfoEntityBranchLink& eb) const {
- return !this->operator == (eb);
+ bool operator!=(const MMCifInfoEntityBranchLink& rhs) const {
+ return !((*this) == rhs);
}
-private:
- mol::AtomHandle atom1_;
- mol::AtomHandle atom2_;
- unsigned char bond_order_;
+ int rnum1;
+ int rnum2;
+ String aname1;
+ String aname2;
+ unsigned char bond_order;
};
typedef std::map<String, std::vector<MMCifInfoEntityBranchLink> > MMCifInfoEntityBranchLinkMap;
@@ -1202,32 +1192,21 @@ public:
/// \param atom1 first atom of the bond
/// \param atom2 second atom of the bond
void AddEntityBranchLink(String chain_name,
- mol::AtomHandle atom1,
- mol::AtomHandle atom2,
+ int rnum1, int rnum2,
+ const String& aname1,
+ const String& aname2,
unsigned char bond_order);
- /// \brief Get all links for all branched entities
- ///
- const std::vector<MMCifInfoEntityBranchLink> GetEntityBranchLinks() const;
-
/// \brief Check if a chain is a branched entity and return it
///
/// \param chain_name Name of the chain to check
const std::vector<MMCifInfoEntityBranchLink> GetEntityBranchByChain(
- const String& chain_name) const;
+ const String& chain_name) const;
/// \brief Get the names of all chains of branched entities.
///
const std::vector<String> GetEntityBranchChainNames() const;
- /// \brief Get the all chains of branched entities.
- ///
- const mol::ChainHandleList GetEntityBranchChains() const;
-
- /// \brief Connect all atoms listed as links for branched entities.
- ///
- void ConnectBranchLinks();
-
const MMCifEntityDesc& GetEntityDesc(const String& entity_id) const;
void SetEntityDesc(const String& entity_id,
diff --git a/modules/io/src/mol/mmcif_reader.cc b/modules/io/src/mol/mmcif_reader.cc
index 2fc3bdb26..ae2bf5f2b 100644
--- a/modules/io/src/mol/mmcif_reader.cc
+++ b/modules/io/src/mol/mmcif_reader.cc
@@ -1969,14 +1969,24 @@ void MMCifReader::OnEndData()
if (blm_it != entity_branch_link_map_.end()) {
for (bl_it = blm_it->second.begin(); bl_it != blm_it->second.end();
++bl_it) {
+ info_.AddEntityBranchLink(css->second,
+ bl_it->res_num_1, bl_it->res_num_2,
+ bl_it->atm_nm_1, bl_it->atm_nm_2,
+ bl_it->bond_order);
+
+ // and directly connect if respective atoms are available...
mol::ResidueHandle res1 = css->first.FindResidue(to_res_num(
bl_it->res_num_1, ' '));
mol::ResidueHandle res2 = css->first.FindResidue(to_res_num(
bl_it->res_num_2, ' '));
- info_.AddEntityBranchLink(css->first.GetName(),
- res1.FindAtom(bl_it->atm_nm_1),
- res2.FindAtom(bl_it->atm_nm_2),
- bl_it->bond_order);
+ if(res1.IsValid() && res2.IsValid()) {
+ mol::AtomHandle a1 = res1.FindAtom(bl_it->atm_nm_1);
+ mol::AtomHandle a2 = res2.FindAtom(bl_it->atm_nm_2);
+ if(a1.IsValid() && a2.IsValid()) {
+ editor.Connect(a1, a2, bl_it->bond_order);
+ std::cout << a1 << ' ' << a2 << std::endl;
+ }
+ }
}
}
}
diff --git a/modules/io/tests/test_io_mmcif.py b/modules/io/tests/test_io_mmcif.py
index 37e9ac6b0..c7d89c92b 100644
--- a/modules/io/tests/test_io_mmcif.py
+++ b/modules/io/tests/test_io_mmcif.py
@@ -268,52 +268,63 @@ class TestMMCifInfo(unittest.TestCase):
def test_mmcifinfo_entitybranch(self):
# test MMCifInfoEntityBranchLink
- eh = mol.CreateEntity()
- editor = eh.EditXCS();
- ch = editor.InsertChain("A");
- res1 = editor.AppendResidue(ch, "BMA");
- res2 = editor.AppendResidue(ch, "MAN");
- atom1 = editor.InsertAtom(res2, "C1", geom.Vec3());
- atom2 = editor.InsertAtom(res1, "O3", geom.Vec3());
- branch = io.MMCifInfoEntityBranchLink(atom1, atom2, 1)
- self.assertEqual(branch.atom1.qualified_name, "A.MAN2.C1")
- self.assertEqual(branch.bond_order, 1)
-
- branch.ConnectBranchLink(editor)
- self.assertEqual(atom2.GetBondPartners()[0].qualified_name, "A.MAN2.C1")
-
- # test entity_branches_
- ch = editor.InsertChain("B");
- res1 = editor.AppendResidue(ch, "NAG");
- res2 = editor.AppendResidue(ch, "NAG");
- atom3 = editor.InsertAtom(res2, "C1", geom.Vec3());
- atom4 = editor.InsertAtom(res1, "O4", geom.Vec3());
+
info = io.MMCifInfo()
- info.AddEntityBranchLink("A", atom1, atom2, 1)
- info.AddEntityBranchLink(ch.name, atom3, atom4, 1)
-
- blinks = info.GetEntityBranchLinks()
- self.assertEqual(blinks[0].GetAtom1().qualified_name, "A.MAN2.C1")
- self.assertEqual(blinks[0].atom2.qualified_name, "A.BMA1.O3")
- self.assertEqual(blinks[0].GetBondOrder(), 1)
- self.assertEqual(blinks[1].atom1.qualified_name, "B.NAG2.C1")
- self.assertEqual(blinks[1].GetAtom2().qualified_name, "B.NAG1.O4")
- self.assertEqual(blinks[1].GetBondOrder(), 1)
-
- info.ConnectBranchLinks()
- self.assertEqual(atom4.GetBondPartners()[0].qualified_name, "B.NAG2.C1")
-
- chain_names = info.GetEntityBranchChainNames()
- self.assertEqual(chain_names, ['A', 'B'])
- chains = info.GetEntityBranchChains()
- self.assertEqual(chains[0].name, 'A')
- self.assertEqual(chains[1].name, 'B')
-
- blinks = info.GetEntityBranchByChain('B')
- self.assertEqual(len(blinks), 1)
- self.assertEqual(blinks[0].atom1.qualified_name, "B.NAG2.C1")
- blinks = info.GetEntityBranchByChain('C')
- self.assertEqual(len(blinks), 0)
+ info.AddEntityBranchLink("A", 42, 43, "O3", "C4", 2)
+ info.AddEntityBranchLink("B", 142, 143, "XXO3", "XXC4", 3)
+ info.AddEntityBranchLink("B", 1142, 1143, "XXXXO3", "XXXXC4", 5)
+
+ self.assertEqual(len(info.GetEntityBranchChainNames()), 2)
+ self.assertEqual(len(info.GetEntityBranchByChain("A")), 1)
+ self.assertEqual(len(info.GetEntityBranchByChain("B")), 2)
+ self.assertEqual(len(info.GetEntityBranchByChain("X")), 0)
+
+ self.assertEqual(info.GetEntityBranchByChain("A")[0].rnum1, 42)
+ self.assertEqual(info.GetEntityBranchByChain("A")[0].rnum2, 43)
+ self.assertEqual(info.GetEntityBranchByChain("A")[0].aname1, "O3")
+ self.assertEqual(info.GetEntityBranchByChain("A")[0].aname2, "C4")
+ self.assertEqual(info.GetEntityBranchByChain("A")[0].bond_order, 2)
+
+ self.assertEqual(info.GetEntityBranchByChain("B")[0].rnum1, 142);
+ self.assertEqual(info.GetEntityBranchByChain("B")[0].rnum2, 143);
+ self.assertEqual(info.GetEntityBranchByChain("B")[0].aname1, "XXO3");
+ self.assertEqual(info.GetEntityBranchByChain("B")[0].aname2, "XXC4");
+ self.assertEqual(info.GetEntityBranchByChain("B")[0].bond_order, 3);
+
+ self.assertEqual(info.GetEntityBranchByChain("B")[1].rnum1, 1142)
+ self.assertEqual(info.GetEntityBranchByChain("B")[1].rnum2, 1143)
+ self.assertEqual(info.GetEntityBranchByChain("B")[1].aname1, "XXXXO3")
+ self.assertEqual(info.GetEntityBranchByChain("B")[1].aname2, "XXXXC4")
+ self.assertEqual(info.GetEntityBranchByChain("B")[1].bond_order, 5)
+
+ def test_mmcif_connect_branch_links(self):
+
+ p = os.path.join("testfiles", "mmcif", "154L.cif")
+ ent = mol.CreateEntity()
+ reader = io.MMCifReader(p, ent, io.profiles['STRICT'])
+ reader.Parse()
+
+ # there are two branch links specified and they should be connected
+ # in reader.Parse()
+ bonds = ent.bonds
+ self.assertEqual(len(bonds), 2)
+
+ # first branch link manually parsed from cif file
+ r1 = ent.FindResidue("B", mol.ResNum(2))
+ a1 = r1.FindAtom("C1")
+ r2 = ent.FindResidue("B", mol.ResNum(1))
+ a2 = r2.FindAtom("O4")
+
+ self.assertTrue(mol.BondExists(a1, a2))
+
+ # second branch link manually parsed from cif file
+ r1 = ent.FindResidue("B", mol.ResNum(3))
+ a1 = r1.FindAtom("C1")
+ r2 = ent.FindResidue("B", mol.ResNum(2))
+ a2 = r2.FindAtom("O4")
+
+ self.assertTrue(mol.BondExists(a1, a2))
+
def test_mmcif_fault_tolerant_citation(self):
diff --git a/modules/io/tests/test_mmcif_info.cc b/modules/io/tests/test_mmcif_info.cc
index faf5cc103..846b6193a 100644
--- a/modules/io/tests/test_mmcif_info.cc
+++ b/modules/io/tests/test_mmcif_info.cc
@@ -282,22 +282,12 @@ BOOST_AUTO_TEST_CASE(mmcif_info_revisions)
BOOST_AUTO_TEST_CASE(mmcif_info_branch)
{
BOOST_TEST_MESSAGE(" Running mmcif_info_branch tests...");
-
- // create a dummy entity to start an editor...
- mol::EntityHandle eh = mol::CreateEntity();
- mol::XCSEditor editor = eh.EditXCS();
- mol::ChainHandle ch = editor.InsertChain("A");
- mol::ResidueHandle res1 = editor.AppendResidue(ch, "NAG");
- mol::ResidueHandle res2 = editor.AppendResidue(ch, "NAG");
- // create AtomHandles for testing
- mol::AtomHandle atom1 = editor.InsertAtom(res2, "C1",geom::Vec3());
- mol::AtomHandle atom2 = editor.InsertAtom(res1, "O4",geom::Vec3());
-
- MMCifInfoEntityBranchLink branch1(atom1, atom2, 1);
- BOOST_CHECK(branch1.GetAtom1().GetQualifiedName() == "A.NAG2.C1");
- BOOST_CHECK(branch1.GetAtom2().GetQualifiedName() == "A.NAG1.O4");
- BOOST_CHECK(branch1.GetBondOrder() == 1);
-
+ MMCifInfoEntityBranchLink branch(42, 43, "O3", "C4", 2);
+ BOOST_CHECK(branch.rnum1 == 42);
+ BOOST_CHECK(branch.rnum2 == 43);
+ BOOST_CHECK(branch.aname1 == "O3");
+ BOOST_CHECK(branch.aname2 == "C4");
+ BOOST_CHECK(branch.bond_order == 2);
BOOST_TEST_MESSAGE(" done.");
}
@@ -335,61 +325,33 @@ BOOST_AUTO_TEST_CASE(mmcif_info)
BOOST_CHECK(info.GetRevisions().GetSize() == 0);
// simple check that we can add branch links
- mol::EntityHandle eh = mol::CreateEntity();
- mol::XCSEditor editor = eh.EditXCS();
- mol::ChainHandle ch1 = editor.InsertChain("A");
- mol::ResidueHandle res11 = editor.AppendResidue(ch1, "NAG");
- mol::ResidueHandle res12 = editor.AppendResidue(ch1, "NAG");
- // create AtomHandles for testing
- mol::AtomHandle atom11 = editor.InsertAtom(res12, "C1", geom::Vec3());
- mol::AtomHandle atom12 = editor.InsertAtom(res11, "O4", geom::Vec3());
- mol::ChainHandle ch2 = editor.InsertChain("B");
- mol::ResidueHandle res21 = editor.AppendResidue(ch2, "BMA");
- mol::ResidueHandle res22 = editor.AppendResidue(ch2, "MAN");
- // create AtomHandles for testing
- mol::AtomHandle atom21 = editor.InsertAtom(res22, "C1", geom::Vec3());
- mol::AtomHandle atom22 = editor.InsertAtom(res21, "O3", geom::Vec3());
- // create invalid AtomHandle pairs for testing
- mol::AtomHandle atom_invalid;
- info.AddEntityBranchLink(ch1.GetName(), atom11, atom12, 1);
- info.AddEntityBranchLink(ch2.GetName(), atom21, atom22, 1);
- /* Sometimes branched PDB entries link two atoms which are available in the
- compound's definition but not resolved (missing) in the coordinates, e.g.
- RCSB entry 7zim. Check that in case of invalid atom, no link is created. */
- info.AddEntityBranchLink(ch2.GetName(), atom11, atom_invalid, 1);
- info.AddEntityBranchLink(ch2.GetName(), atom_invalid, atom12, 1);
- std::vector<MMCifInfoEntityBranchLink> blinks = info.GetEntityBranchLinks();
-
- BOOST_CHECK(blinks.size() == 2);
- BOOST_CHECK(blinks[0].GetAtom1().GetQualifiedName() == "A.NAG2.C1");
- BOOST_CHECK(blinks[0].GetAtom2().GetQualifiedName() == "A.NAG1.O4");
- BOOST_CHECK(blinks[0].GetBondOrder() == 1);
- BOOST_CHECK(blinks[1].GetAtom1().GetQualifiedName() == "B.MAN2.C1");
- BOOST_CHECK(blinks[1].GetAtom2().GetQualifiedName() == "B.BMA1.O3");
- BOOST_CHECK(blinks[1].GetBondOrder() == 1);
-
- // check that branch links get bonds
- info.ConnectBranchLinks();
-
- BOOST_CHECK(atom11.GetBondPartners()[0] == atom12);
- BOOST_CHECK(atom22.GetBondPartners()[0] == atom21);
-
- // check chain(name) retrieval works
- std::vector<String> chain_names = info.GetEntityBranchChainNames();
- BOOST_CHECK(chain_names[0] == "A");
- BOOST_CHECK(chain_names[1] == "B");
-
- // check chain(handle) retrieval works
- mol::ChainHandleList chains = info.GetEntityBranchChains();
- BOOST_CHECK(chains[0].GetName() == "A");
- BOOST_CHECK(chains[1].GetName() == "B");
-
- // check retrieval of links by chain name
- std::vector<MMCifInfoEntityBranchLink> cblinks =
- info.GetEntityBranchByChain("A");
- BOOST_CHECK(cblinks.size() == 1);
- cblinks = info.GetEntityBranchByChain("C");
- BOOST_CHECK(cblinks.size() == 0);
+
+ info.AddEntityBranchLink("A", 42, 43, "O3", "C4", 2);
+ info.AddEntityBranchLink("B", 142, 143, "XXO3", "XXC4", 3);
+ info.AddEntityBranchLink("B", 1142, 1143, "XXXXO3", "XXXXC4", 5);
+
+ BOOST_CHECK(info.GetEntityBranchChainNames().size() == 2);
+ BOOST_CHECK(info.GetEntityBranchByChain("A").size() == 1);
+ BOOST_CHECK(info.GetEntityBranchByChain("B").size() == 2);
+ BOOST_CHECK(info.GetEntityBranchByChain("X").size() == 0); // empty list if it doesn't exist
+
+ BOOST_CHECK(info.GetEntityBranchByChain("A")[0].rnum1 == 42);
+ BOOST_CHECK(info.GetEntityBranchByChain("A")[0].rnum2 == 43);
+ BOOST_CHECK(info.GetEntityBranchByChain("A")[0].aname1 == "O3");
+ BOOST_CHECK(info.GetEntityBranchByChain("A")[0].aname2 == "C4");
+ BOOST_CHECK(info.GetEntityBranchByChain("A")[0].bond_order == 2);
+
+ BOOST_CHECK(info.GetEntityBranchByChain("B")[0].rnum1 == 142);
+ BOOST_CHECK(info.GetEntityBranchByChain("B")[0].rnum2 == 143);
+ BOOST_CHECK(info.GetEntityBranchByChain("B")[0].aname1 == "XXO3");
+ BOOST_CHECK(info.GetEntityBranchByChain("B")[0].aname2 == "XXC4");
+ BOOST_CHECK(info.GetEntityBranchByChain("B")[0].bond_order == 3);
+
+ BOOST_CHECK(info.GetEntityBranchByChain("B")[1].rnum1 == 1142);
+ BOOST_CHECK(info.GetEntityBranchByChain("B")[1].rnum2 == 1143);
+ BOOST_CHECK(info.GetEntityBranchByChain("B")[1].aname1 == "XXXXO3");
+ BOOST_CHECK(info.GetEntityBranchByChain("B")[1].aname2 == "XXXXC4");
+ BOOST_CHECK(info.GetEntityBranchByChain("B")[1].bond_order == 5);
BOOST_TEST_MESSAGE(" done.");
}
diff --git a/modules/io/tests/testfiles/mmcif/154L.cif b/modules/io/tests/testfiles/mmcif/154L.cif
new file mode 100644
index 000000000..c61cb6e4f
--- /dev/null
+++ b/modules/io/tests/testfiles/mmcif/154L.cif
@@ -0,0 +1,3007 @@
+data_154L
+#
+_entry.id 154L
+#
+_audit_conform.dict_name mmcif_pdbx.dic
+_audit_conform.dict_version 5.329
+_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic
+#
+loop_
+_database_2.database_id
+_database_2.database_code
+PDB 154L
+WWPDB D_1000170125
+#
+_pdbx_database_status.status_code REL
+_pdbx_database_status.entry_id 154L
+_pdbx_database_status.recvd_initial_deposition_date 1994-05-05
+_pdbx_database_status.deposit_site ?
+_pdbx_database_status.process_site BNL
+_pdbx_database_status.SG_entry .
+_pdbx_database_status.status_code_sf REL
+_pdbx_database_status.pdb_format_compatible Y
+_pdbx_database_status.status_code_mr ?
+_pdbx_database_status.status_code_cs ?
+_pdbx_database_status.status_code_nmr_data ?
+_pdbx_database_status.methods_development_category ?
+#
+loop_
+_audit_author.name
+_audit_author.pdbx_ordinal
+'Weaver, L.H.' 1
+'Gruetter, M.G.' 2
+'Matthews, B.W.' 3
+#
+loop_
+_citation.id
+_citation.title
+_citation.journal_abbrev
+_citation.journal_volume
+_citation.page_first
+_citation.page_last
+_citation.year
+_citation.journal_id_ASTM
+_citation.country
+_citation.journal_id_ISSN
+_citation.journal_id_CSD
+_citation.book_publisher
+_citation.pdbx_database_id_PubMed
+_citation.pdbx_database_id_DOI
+primary
+;The refined structures of goose lysozyme and its complex with a bound trisaccharide show that the "goose-type" lysozymes lack a catalytic aspartate residue.
+;
+J.Mol.Biol. 245 54 68 1995 JMOBAK UK 0022-2836 0070 ? 7823320 '10.1016/S0022-2836(95)80038-7'
+1 'The Structure of Bacteriophage T4 Lysozyme Refined at 1.7 Angstroms Resolution' J.Mol.Biol. 193 189 ? 1987 JMOBAK UK
+0022-2836 0070 ? ? ?
+#
+loop_
+_citation_author.citation_id
+_citation_author.name
+_citation_author.ordinal
+_citation_author.identifier_ORCID
+primary 'Weaver, L.H.' 1 ?
+primary 'Grutter, M.G.' 2 ?
+primary 'Matthews, B.W.' 3 ?
+1 'Weaver, L.H.' 4 ?
+1 'Matthews, B.W.' 5 ?
+#
+_cell.entry_id 154L
+_cell.length_a 38.300
+_cell.length_b 65.400
+_cell.length_c 44.700
+_cell.angle_alpha 90.00
+_cell.angle_beta 117.00
+_cell.angle_gamma 90.00
+_cell.Z_PDB 2
+_cell.pdbx_unique_axis ?
+#
+_symmetry.entry_id 154L
+_symmetry.space_group_name_H-M 'P 1 21 1'
+_symmetry.pdbx_full_space_group_name_H-M ?
+_symmetry.cell_setting ?
+_symmetry.Int_Tables_number 4
+#
+loop_
+_entity.id
+_entity.type
+_entity.src_method
+_entity.pdbx_description
+_entity.formula_weight
+_entity.pdbx_number_of_molecules
+_entity.pdbx_ec
+_entity.pdbx_mutation
+_entity.pdbx_fragment
+_entity.details
+1 polymer man 'GOOSE LYSOZYME' 20406.139 1 3.2.1.17 ? ? ?
+2 branched man
+;2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
+;
+627.594 1 ? ? ? ?
+3 water nat water 18.015 164 ? ? ? ?
+#
+_entity_name_com.entity_id 2
+_entity_name_com.name triacetyl-beta-chitotriose
+#
+_entity_poly.entity_id 1
+_entity_poly.type 'polypeptide(L)'
+_entity_poly.nstd_linkage no
+_entity_poly.nstd_monomer no
+_entity_poly.pdbx_seq_one_letter_code
+;RTDCYGNVNRIDTTGASCKTAKPEGLSYCGVSASKKIAERDLQAMDRYKTIIKKVGEKLCVEPAVIAGIISRESHAGKVL
+KNGWGDRGNGFGLMQVDKRSHKPQGTWNGEVHITQGTTILINFIKTIQKKFPSWTKDQQLKGGISAYNAGAGNVRSYARM
+DIGTTHDDYANDVVARAQYYKQHGY
+;
+_entity_poly.pdbx_seq_one_letter_code_can
+;RTDCYGNVNRIDTTGASCKTAKPEGLSYCGVSASKKIAERDLQAMDRYKTIIKKVGEKLCVEPAVIAGIISRESHAGKVL
+KNGWGDRGNGFGLMQVDKRSHKPQGTWNGEVHITQGTTILINFIKTIQKKFPSWTKDQQLKGGISAYNAGAGNVRSYARM
+DIGTTHDDYANDVVARAQYYKQHGY
+;
+_entity_poly.pdbx_strand_id A
+_entity_poly.pdbx_target_identifier ?
+#
+loop_
+_entity_poly_seq.entity_id
+_entity_poly_seq.num
+_entity_poly_seq.mon_id
+_entity_poly_seq.hetero
+1 1 ARG n
+1 2 THR n
+1 3 ASP n
+1 4 CYS n
+1 5 TYR n
+1 6 GLY n
+1 7 ASN n
+1 8 VAL n
+1 9 ASN n
+1 10 ARG n
+1 11 ILE n
+1 12 ASP n
+1 13 THR n
+1 14 THR n
+1 15 GLY n
+1 16 ALA n
+1 17 SER n
+1 18 CYS n
+1 19 LYS n
+1 20 THR n
+1 21 ALA n
+1 22 LYS n
+1 23 PRO n
+1 24 GLU n
+1 25 GLY n
+1 26 LEU n
+1 27 SER n
+1 28 TYR n
+1 29 CYS n
+1 30 GLY n
+1 31 VAL n
+1 32 SER n
+1 33 ALA n
+1 34 SER n
+1 35 LYS n
+1 36 LYS n
+1 37 ILE n
+1 38 ALA n
+1 39 GLU n
+1 40 ARG n
+1 41 ASP n
+1 42 LEU n
+1 43 GLN n
+1 44 ALA n
+1 45 MET n
+1 46 ASP n
+1 47 ARG n
+1 48 TYR n
+1 49 LYS n
+1 50 THR n
+1 51 ILE n
+1 52 ILE n
+1 53 LYS n
+1 54 LYS n
+1 55 VAL n
+1 56 GLY n
+1 57 GLU n
+1 58 LYS n
+1 59 LEU n
+1 60 CYS n
+1 61 VAL n
+1 62 GLU n
+1 63 PRO n
+1 64 ALA n
+1 65 VAL n
+1 66 ILE n
+1 67 ALA n
+1 68 GLY n
+1 69 ILE n
+1 70 ILE n
+1 71 SER n
+1 72 ARG n
+1 73 GLU n
+1 74 SER n
+1 75 HIS n
+1 76 ALA n
+1 77 GLY n
+1 78 LYS n
+1 79 VAL n
+1 80 LEU n
+1 81 LYS n
+1 82 ASN n
+1 83 GLY n
+1 84 TRP n
+1 85 GLY n
+1 86 ASP n
+1 87 ARG n
+1 88 GLY n
+1 89 ASN n
+1 90 GLY n
+1 91 PHE n
+1 92 GLY n
+1 93 LEU n
+1 94 MET n
+1 95 GLN n
+1 96 VAL n
+1 97 ASP n
+1 98 LYS n
+1 99 ARG n
+1 100 SER n
+1 101 HIS n
+1 102 LYS n
+1 103 PRO n
+1 104 GLN n
+1 105 GLY n
+1 106 THR n
+1 107 TRP n
+1 108 ASN n
+1 109 GLY n
+1 110 GLU n
+1 111 VAL n
+1 112 HIS n
+1 113 ILE n
+1 114 THR n
+1 115 GLN n
+1 116 GLY n
+1 117 THR n
+1 118 THR n
+1 119 ILE n
+1 120 LEU n
+1 121 ILE n
+1 122 ASN n
+1 123 PHE n
+1 124 ILE n
+1 125 LYS n
+1 126 THR n
+1 127 ILE n
+1 128 GLN n
+1 129 LYS n
+1 130 LYS n
+1 131 PHE n
+1 132 PRO n
+1 133 SER n
+1 134 TRP n
+1 135 THR n
+1 136 LYS n
+1 137 ASP n
+1 138 GLN n
+1 139 GLN n
+1 140 LEU n
+1 141 LYS n
+1 142 GLY n
+1 143 GLY n
+1 144 ILE n
+1 145 SER n
+1 146 ALA n
+1 147 TYR n
+1 148 ASN n
+1 149 ALA n
+1 150 GLY n
+1 151 ALA n
+1 152 GLY n
+1 153 ASN n
+1 154 VAL n
+1 155 ARG n
+1 156 SER n
+1 157 TYR n
+1 158 ALA n
+1 159 ARG n
+1 160 MET n
+1 161 ASP n
+1 162 ILE n
+1 163 GLY n
+1 164 THR n
+1 165 THR n
+1 166 HIS n
+1 167 ASP n
+1 168 ASP n
+1 169 TYR n
+1 170 ALA n
+1 171 ASN n
+1 172 ASP n
+1 173 VAL n
+1 174 VAL n
+1 175 ALA n
+1 176 ARG n
+1 177 ALA n
+1 178 GLN n
+1 179 TYR n
+1 180 TYR n
+1 181 LYS n
+1 182 GLN n
+1 183 HIS n
+1 184 GLY n
+1 185 TYR n
+#
+_struct_ref.id 1
+_struct_ref.db_name UNP
+_struct_ref.db_code LYG_ANSAN
+_struct_ref.entity_id 1
+_struct_ref.pdbx_db_accession P00718
+_struct_ref.pdbx_align_begin 1
+_struct_ref.pdbx_seq_one_letter_code
+;RTDCYGNVNRIDTTGASCKTAKPEGLSYCGVSASKKIAERDLQAMDRYKTIIKKVGEKLCVEPAVIAGIISRESHAGKVL
+KNGWGDRGNGFGLMQVDKRSHKPQGTWNGEVHITQGTTILINFIKTIQKKFPSWTKDQQLKGGISAYNAGAGNVRSYARM
+DIGTTHDDYANDVVARAQYYKQHGY
+;
+_struct_ref.pdbx_db_isoform ?
+#
+_struct_ref_seq.align_id 1
+_struct_ref_seq.ref_id 1
+_struct_ref_seq.pdbx_PDB_id_code 154L
+_struct_ref_seq.pdbx_strand_id A
+_struct_ref_seq.seq_align_beg 1
+_struct_ref_seq.pdbx_seq_align_beg_ins_code ?
+_struct_ref_seq.seq_align_end 185
+_struct_ref_seq.pdbx_seq_align_end_ins_code ?
+_struct_ref_seq.pdbx_db_accession P00718
+_struct_ref_seq.db_align_beg 1
+_struct_ref_seq.pdbx_db_align_beg_ins_code ?
+_struct_ref_seq.db_align_end 185
+_struct_ref_seq.pdbx_db_align_end_ins_code ?
+_struct_ref_seq.pdbx_auth_seq_align_beg 1
+_struct_ref_seq.pdbx_auth_seq_align_end 185
+#
+loop_
+_chem_comp.id
+_chem_comp.type
+_chem_comp.mon_nstd_flag
+_chem_comp.name
+_chem_comp.pdbx_synonyms
+_chem_comp.formula
+_chem_comp.formula_weight
+ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.093
+ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.209
+ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.118
+ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.103
+CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.158
+GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144
+GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129
+GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067
+HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.162
+HOH non-polymer . WATER ? 'H2 O' 18.015
+ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173
+LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173
+LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195
+MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.211
+NAG 'D-saccharide, beta linking' . 2-acetamido-2-deoxy-beta-D-glucopyranose ? 'C8 H15 N O6' 221.208
+PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189
+PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130
+SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093
+THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.119
+TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.225
+TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.189
+VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.146
+#
+_exptl.entry_id 154L
+_exptl.method 'X-RAY DIFFRACTION'
+_exptl.crystals_number ?
+#
+_exptl_crystal.id 1
+_exptl_crystal.density_meas ?
+_exptl_crystal.density_Matthews 2.44
+_exptl_crystal.density_percent_sol 49.67
+_exptl_crystal.description ?
+#
+_diffrn.id 1
+_diffrn.ambient_temp ?
+_diffrn.ambient_temp_details ?
+_diffrn.crystal_id 1
+#
+_diffrn_radiation.diffrn_id 1
+_diffrn_radiation.wavelength_id 1
+_diffrn_radiation.pdbx_monochromatic_or_laue_m_l ?
+_diffrn_radiation.monochromator ?
+_diffrn_radiation.pdbx_diffrn_protocol ?
+_diffrn_radiation.pdbx_scattering_type x-ray
+#
+_diffrn_radiation_wavelength.id 1
+_diffrn_radiation_wavelength.wavelength .
+_diffrn_radiation_wavelength.wt 1.0
+#
+_refine.entry_id 154L
+_refine.ls_number_reflns_obs 21303
+_refine.ls_number_reflns_all ?
+_refine.pdbx_ls_sigma_I ?
+_refine.pdbx_ls_sigma_F 0.0
+_refine.pdbx_data_cutoff_high_absF ?
+_refine.pdbx_data_cutoff_low_absF ?
+_refine.pdbx_data_cutoff_high_rms_absF ?
+_refine.ls_d_res_low 6.
+_refine.ls_d_res_high 1.6
+_refine.ls_percent_reflns_obs ?
+_refine.ls_R_factor_obs 0.159
+_refine.ls_R_factor_all ?
+_refine.ls_R_factor_R_work ?
+_refine.ls_R_factor_R_free ?
+_refine.ls_R_factor_R_free_error ?
+_refine.ls_R_factor_R_free_error_details ?
+_refine.ls_percent_reflns_R_free ?
+_refine.ls_number_reflns_R_free ?
+_refine.ls_number_parameters ?
+_refine.ls_number_restraints ?
+_refine.occupancy_min ?
+_refine.occupancy_max ?
+_refine.B_iso_mean ?
+_refine.aniso_B[1][1] ?
+_refine.aniso_B[2][2] ?
+_refine.aniso_B[3][3] ?
+_refine.aniso_B[1][2] ?
+_refine.aniso_B[1][3] ?
+_refine.aniso_B[2][3] ?
+_refine.solvent_model_details ?
+_refine.solvent_model_param_ksol ?
+_refine.solvent_model_param_bsol ?
+_refine.pdbx_ls_cross_valid_method ?
+_refine.details ?
+_refine.pdbx_starting_model ?
+_refine.pdbx_method_to_determine_struct ?
+_refine.pdbx_isotropic_thermal_model ?
+_refine.pdbx_stereochemistry_target_values ?
+_refine.pdbx_stereochem_target_val_spec_case ?
+_refine.pdbx_R_Free_selection_details ?
+_refine.pdbx_overall_ESU_R ?
+_refine.pdbx_overall_ESU_R_Free ?
+_refine.overall_SU_ML ?
+_refine.overall_SU_B ?
+_refine.pdbx_refine_id 'X-RAY DIFFRACTION'
+_refine.pdbx_diffrn_id 1
+_refine.pdbx_TLS_residual_ADP_flag ?
+_refine.correlation_coeff_Fo_to_Fc ?
+_refine.correlation_coeff_Fo_to_Fc_free ?
+_refine.pdbx_solvent_vdw_probe_radii ?
+_refine.pdbx_solvent_ion_probe_radii ?
+_refine.pdbx_solvent_shrinkage_radii ?
+_refine.pdbx_overall_phase_error ?
+_refine.overall_SU_R_Cruickshank_DPI ?
+_refine.pdbx_overall_SU_R_free_Cruickshank_DPI ?
+_refine.pdbx_overall_SU_R_Blow_DPI ?
+_refine.pdbx_overall_SU_R_free_Blow_DPI ?
+#
+_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION'
+_refine_hist.cycle_id LAST
+_refine_hist.pdbx_number_atoms_protein 1432
+_refine_hist.pdbx_number_atoms_nucleic_acid 0
+_refine_hist.pdbx_number_atoms_ligand 43
+_refine_hist.number_atoms_solvent 164
+_refine_hist.number_atoms_total 1639
+_refine_hist.d_res_high 1.6
+_refine_hist.d_res_low 6.
+#
+loop_
+_refine_ls_restr.type
+_refine_ls_restr.dev_ideal
+_refine_ls_restr.dev_ideal_target
+_refine_ls_restr.weight
+_refine_ls_restr.number
+_refine_ls_restr.pdbx_refine_id
+_refine_ls_restr.pdbx_restraint_function
+t_bond_d 0.017 ? ? ? 'X-RAY DIFFRACTION' ?
+t_angle_deg 2.5 ? ? ? 'X-RAY DIFFRACTION' ?
+t_dihedral_angle_d ? ? ? ? 'X-RAY DIFFRACTION' ?
+t_incorr_chiral_ct ? ? ? ? 'X-RAY DIFFRACTION' ?
+t_pseud_angle ? ? ? ? 'X-RAY DIFFRACTION' ?
+t_trig_c_planes ? ? ? ? 'X-RAY DIFFRACTION' ?
+t_gen_planes ? ? ? ? 'X-RAY DIFFRACTION' ?
+t_it ? ? ? ? 'X-RAY DIFFRACTION' ?
+t_nbd ? ? ? ? 'X-RAY DIFFRACTION' ?
+#
+_struct.entry_id 154L
+_struct.title
+;THE REFINED STRUCTURES OF GOOSE LYSOZYME AND ITS COMPLEX WITH A BOUND TRISACCHARIDE SHOW THAT THE "GOOSE-TYPE LYSOZYMES LACK A CATALYTIC ASPARTATE
+;
+_struct.pdbx_descriptor 'LYSOZYME (E.C.3.2.1.17)'
+_struct.pdbx_model_details ?
+_struct.pdbx_CASP_flag ?
+_struct.pdbx_model_type_details ?
+#
+_struct_keywords.entry_id 154L
+_struct_keywords.pdbx_keywords 'HYDROLASE(O-GLYCOSYL)'
+_struct_keywords.text 'HYDROLASE(O-GLYCOSYL)'
+#
+loop_
+_struct_asym.id
+_struct_asym.pdbx_blank_PDB_chainid_flag
+_struct_asym.pdbx_modified
+_struct_asym.entity_id
+_struct_asym.details
+A N N 1 ?
+B N N 2 ?
+C N N 3 ?
+#
+_struct_biol.id 1
+#
+loop_
+_struct_conf.conf_type_id
+_struct_conf.id
+_struct_conf.pdbx_PDB_helix_id
+_struct_conf.beg_label_comp_id
+_struct_conf.beg_label_asym_id
+_struct_conf.beg_label_seq_id
+_struct_conf.pdbx_beg_PDB_ins_code
+_struct_conf.end_label_comp_id
+_struct_conf.end_label_asym_id
+_struct_conf.end_label_seq_id
+_struct_conf.pdbx_end_PDB_ins_code
+_struct_conf.beg_auth_comp_id
+_struct_conf.beg_auth_asym_id
+_struct_conf.beg_auth_seq_id
+_struct_conf.end_auth_comp_id
+_struct_conf.end_auth_asym_id
+_struct_conf.end_auth_seq_id
+_struct_conf.pdbx_PDB_helix_class
+_struct_conf.details
+_struct_conf.pdbx_PDB_helix_length
+HELX_P HELX_P1 1 ASN A 7 ? ILE A 11 ? ASN A 7 ILE A 11 5 ? 5
+HELX_P HELX_P2 2 SER A 17 ? LYS A 22 ? SER A 17 LYS A 22 1 ? 6
+HELX_P HELX_P3 3 GLY A 30 ? ASP A 41 ? GLY A 30 ASP A 41 1 ? 12
+HELX_P HELX_P4 4 ASP A 41 ? ARG A 47 ? ASP A 41 ARG A 47 1 ? 7
+HELX_P HELX_P5 5 TYR A 48 ? CYS A 60 ? TYR A 48 CYS A 60 1 ? 13
+HELX_P HELX_P6 6 GLU A 62 ? HIS A 75 ? GLU A 62 HIS A 75 1 ? 14
+HELX_P HELX_P7 7 ALA A 76 ? LYS A 78 ? ALA A 76 LYS A 78 5 ? 3
+HELX_P HELX_P8 8 GLY A 109 ? PHE A 131 ? GLY A 109 PHE A 131 1 ? 23
+HELX_P HELX_P9 9 THR A 135 ? GLY A 150 ? THR A 135 GLY A 150 1 ? 16
+HELX_P HELX_P10 10 ALA A 151 ? VAL A 154 ? ALA A 151 VAL A 154 5 ? 4
+HELX_P HELX_P11 11 THR A 164 ? ASP A 167 ? THR A 164 ASP A 167 5 ? 4
+HELX_P HELX_P12 12 ASP A 168 ? HIS A 183 ? ASP A 168 HIS A 183 1 ? 16
+#
+_struct_conf_type.id HELX_P
+_struct_conf_type.criteria ?
+_struct_conf_type.reference ?
+#
+loop_
+_struct_conn.id
+_struct_conn.conn_type_id
+_struct_conn.pdbx_leaving_atom_flag
+_struct_conn.pdbx_PDB_id
+_struct_conn.ptnr1_label_asym_id
+_struct_conn.ptnr1_label_comp_id
+_struct_conn.ptnr1_label_seq_id
+_struct_conn.ptnr1_label_atom_id
+_struct_conn.pdbx_ptnr1_label_alt_id
+_struct_conn.pdbx_ptnr1_PDB_ins_code
+_struct_conn.pdbx_ptnr1_standard_comp_id
+_struct_conn.ptnr1_symmetry
+_struct_conn.ptnr2_label_asym_id
+_struct_conn.ptnr2_label_comp_id
+_struct_conn.ptnr2_label_seq_id
+_struct_conn.ptnr2_label_atom_id
+_struct_conn.pdbx_ptnr2_label_alt_id
+_struct_conn.pdbx_ptnr2_PDB_ins_code
+_struct_conn.ptnr1_auth_asym_id
+_struct_conn.ptnr1_auth_comp_id
+_struct_conn.ptnr1_auth_seq_id
+_struct_conn.ptnr2_auth_asym_id
+_struct_conn.ptnr2_auth_comp_id
+_struct_conn.ptnr2_auth_seq_id
+_struct_conn.ptnr2_symmetry
+_struct_conn.pdbx_ptnr3_label_atom_id
+_struct_conn.pdbx_ptnr3_label_seq_id
+_struct_conn.pdbx_ptnr3_label_comp_id
+_struct_conn.pdbx_ptnr3_label_asym_id
+_struct_conn.pdbx_ptnr3_label_alt_id
+_struct_conn.pdbx_ptnr3_PDB_ins_code
+_struct_conn.details
+_struct_conn.pdbx_dist_value
+_struct_conn.pdbx_value_order
+_struct_conn.pdbx_role
+disulf1 disulf ? ? A CYS 4 SG ? ? ? 1_555 A CYS 60 SG ? ? A CYS 4 A CYS 60 1_555 ? ? ? ? ? ? ? 2.061 ? ?
+disulf2 disulf ? ? A CYS 18 SG ? ? ? 1_555 A CYS 29 SG ? ? A CYS 18 A CYS 29 1_555 ? ? ? ? ? ? ? 2.060 ? ?
+covale1 covale both ? B NAG . O4 ? ? ? 1_555 B NAG . C1 ? ? B NAG 1 B NAG 2 1_555 ? ? ? ? ? ? ? 1.414 ? ?
+covale2 covale both ? B NAG . O4 ? ? ? 1_555 B NAG . C1 ? ? B NAG 2 B NAG 3 1_555 ? ? ? ? ? ? ? 1.397 ? ?
+#
+loop_
+_struct_conn_type.id
+_struct_conn_type.criteria
+_struct_conn_type.reference
+disulf ? ?
+covale ? ?
+#
+_struct_sheet.id A
+_struct_sheet.type ?
+_struct_sheet.number_strands 2
+_struct_sheet.details ?
+#
+_struct_sheet_order.sheet_id A
+_struct_sheet_order.range_id_1 1
+_struct_sheet_order.range_id_2 2
+_struct_sheet_order.offset ?
+_struct_sheet_order.sense anti-parallel
+#
+loop_
+_struct_sheet_range.sheet_id
+_struct_sheet_range.id
+_struct_sheet_range.beg_label_comp_id
+_struct_sheet_range.beg_label_asym_id
+_struct_sheet_range.beg_label_seq_id
+_struct_sheet_range.pdbx_beg_PDB_ins_code
+_struct_sheet_range.end_label_comp_id
+_struct_sheet_range.end_label_asym_id
+_struct_sheet_range.end_label_seq_id
+_struct_sheet_range.pdbx_end_PDB_ins_code
+_struct_sheet_range.beg_auth_comp_id
+_struct_sheet_range.beg_auth_asym_id
+_struct_sheet_range.beg_auth_seq_id
+_struct_sheet_range.end_auth_comp_id
+_struct_sheet_range.end_auth_asym_id
+_struct_sheet_range.end_auth_seq_id
+A 1 GLY A 90 ? PHE A 91 ? GLY A 90 PHE A 91
+A 2 VAL A 96 ? ASP A 97 ? VAL A 96 ASP A 97
+#
+_pdbx_struct_sheet_hbond.sheet_id A
+_pdbx_struct_sheet_hbond.range_id_1 1
+_pdbx_struct_sheet_hbond.range_id_2 2
+_pdbx_struct_sheet_hbond.range_1_label_atom_id N
+_pdbx_struct_sheet_hbond.range_1_label_comp_id PHE
+_pdbx_struct_sheet_hbond.range_1_label_asym_id A
+_pdbx_struct_sheet_hbond.range_1_label_seq_id 91
+_pdbx_struct_sheet_hbond.range_1_PDB_ins_code ?
+_pdbx_struct_sheet_hbond.range_1_auth_atom_id N
+_pdbx_struct_sheet_hbond.range_1_auth_comp_id PHE
+_pdbx_struct_sheet_hbond.range_1_auth_asym_id A
+_pdbx_struct_sheet_hbond.range_1_auth_seq_id 91
+_pdbx_struct_sheet_hbond.range_2_label_atom_id O
+_pdbx_struct_sheet_hbond.range_2_label_comp_id VAL
+_pdbx_struct_sheet_hbond.range_2_label_asym_id A
+_pdbx_struct_sheet_hbond.range_2_label_seq_id 96
+_pdbx_struct_sheet_hbond.range_2_PDB_ins_code ?
+_pdbx_struct_sheet_hbond.range_2_auth_atom_id O
+_pdbx_struct_sheet_hbond.range_2_auth_comp_id VAL
+_pdbx_struct_sheet_hbond.range_2_auth_asym_id A
+_pdbx_struct_sheet_hbond.range_2_auth_seq_id 96
+#
+_database_PDB_matrix.entry_id 154L
+_database_PDB_matrix.origx[1][1] 1.000000
+_database_PDB_matrix.origx[1][2] 0.000000
+_database_PDB_matrix.origx[1][3] 0.000000
+_database_PDB_matrix.origx[2][1] 0.000000
+_database_PDB_matrix.origx[2][2] 1.000000
+_database_PDB_matrix.origx[2][3] 0.000000
+_database_PDB_matrix.origx[3][1] 0.000000
+_database_PDB_matrix.origx[3][2] 0.000000
+_database_PDB_matrix.origx[3][3] 1.000000
+_database_PDB_matrix.origx_vector[1] 0.00000
+_database_PDB_matrix.origx_vector[2] 0.00000
+_database_PDB_matrix.origx_vector[3] 0.00000
+#
+_atom_sites.entry_id 154L
+_atom_sites.fract_transf_matrix[1][1] 0.026110
+_atom_sites.fract_transf_matrix[1][2] 0.000000
+_atom_sites.fract_transf_matrix[1][3] 0.013304
+_atom_sites.fract_transf_matrix[2][1] 0.000000
+_atom_sites.fract_transf_matrix[2][2] 0.015291
+_atom_sites.fract_transf_matrix[2][3] 0.000000
+_atom_sites.fract_transf_matrix[3][1] 0.000000
+_atom_sites.fract_transf_matrix[3][2] 0.000000
+_atom_sites.fract_transf_matrix[3][3] 0.025108
+_atom_sites.fract_transf_vector[1] 0.00000
+_atom_sites.fract_transf_vector[2] 0.00000
+_atom_sites.fract_transf_vector[3] 0.00000
+#
+loop_
+_atom_type.symbol
+C
+N
+O
+S
+#
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.B_iso_or_equiv
+_atom_site.pdbx_formal_charge
+_atom_site.auth_seq_id
+_atom_site.auth_comp_id
+_atom_site.auth_asym_id
+_atom_site.auth_atom_id
+_atom_site.pdbx_PDB_model_num
+ATOM 1 N N . ARG A 1 1 ? 5.498 34.119 50.202 1.00 43.26 ? 1 ARG A N 1
+ATOM 2 C CA . ARG A 1 1 ? 5.514 32.689 49.932 1.00 52.90 ? 1 ARG A CA 1
+ATOM 3 C C . ARG A 1 1 ? 5.531 32.439 48.444 1.00 17.97 ? 1 ARG A C 1
+ATOM 4 O O . ARG A 1 1 ? 6.520 31.946 47.899 1.00 30.41 ? 1 ARG A O 1
+ATOM 5 C CB . ARG A 1 1 ? 4.211 32.249 50.534 1.00 40.09 ? 1 ARG A CB 1
+ATOM 6 C CG . ARG A 1 1 ? 3.704 33.534 51.186 1.00 57.67 ? 1 ARG A CG 1
+ATOM 7 C CD . ARG A 1 1 ? 2.194 33.763 51.157 1.00 68.15 ? 1 ARG A CD 1
+ATOM 8 N NE . ARG A 1 1 ? 1.767 34.231 49.857 1.00 62.94 ? 1 ARG A NE 1
+ATOM 9 C CZ . ARG A 1 1 ? 1.469 33.381 48.900 1.00 33.44 ? 1 ARG A CZ 1
+ATOM 10 N NH1 . ARG A 1 1 ? 1.537 32.065 49.091 1.00 51.73 ? 1 ARG A NH1 1
+ATOM 11 N NH2 . ARG A 1 1 ? 1.066 33.851 47.732 1.00 59.40 ? 1 ARG A NH2 1
+ATOM 12 N N . THR A 1 2 ? 4.442 32.786 47.814 1.00 18.89 ? 2 THR A N 1
+ATOM 13 C CA . THR A 1 2 ? 4.431 32.585 46.395 1.00 19.52 ? 2 THR A CA 1
+ATOM 14 C C . THR A 1 2 ? 3.987 33.820 45.714 1.00 23.09 ? 2 THR A C 1
+ATOM 15 O O . THR A 1 2 ? 3.848 33.831 44.486 1.00 22.35 ? 2 THR A O 1
+ATOM 16 C CB . THR A 1 2 ? 3.592 31.412 45.887 1.00 13.67 ? 2 THR A CB 1
+ATOM 17 O OG1 . THR A 1 2 ? 2.222 31.540 46.162 1.00 26.79 ? 2 THR A OG1 1
+ATOM 18 C CG2 . THR A 1 2 ? 4.132 30.087 46.352 1.00 24.23 ? 2 THR A CG2 1
+ATOM 19 N N . ASP A 1 3 ? 3.754 34.870 46.484 1.00 30.84 ? 3 ASP A N 1
+ATOM 20 C CA . ASP A 1 3 ? 3.231 36.074 45.865 1.00 29.67 ? 3 ASP A CA 1
+ATOM 21 C C . ASP A 1 3 ? 4.162 37.228 45.616 1.00 21.76 ? 3 ASP A C 1
+ATOM 22 O O . ASP A 1 3 ? 3.633 38.311 45.360 1.00 31.83 ? 3 ASP A O 1
+ATOM 23 C CB . ASP A 1 3 ? 2.143 36.646 46.808 1.00 28.21 ? 3 ASP A CB 1
+ATOM 24 C CG . ASP A 1 3 ? 2.762 36.842 48.152 1.00 30.08 ? 3 ASP A CG 1
+ATOM 25 O OD1 . ASP A 1 3 ? 3.969 36.935 48.359 1.00 47.64 ? 3 ASP A OD1 1
+ATOM 26 O OD2 . ASP A 1 3 ? 1.872 36.787 49.100 1.00 61.72 ? 3 ASP A OD2 1
+ATOM 27 N N . CYS A 1 4 ? 5.481 37.041 45.705 1.00 15.59 ? 4 CYS A N 1
+ATOM 28 C CA . CYS A 1 4 ? 6.403 38.128 45.555 1.00 16.73 ? 4 CYS A CA 1
+ATOM 29 C C . CYS A 1 4 ? 6.363 38.873 44.274 1.00 21.59 ? 4 CYS A C 1
+ATOM 30 O O . CYS A 1 4 ? 6.708 40.051 44.202 1.00 24.56 ? 4 CYS A O 1
+ATOM 31 C CB . CYS A 1 4 ? 7.852 37.715 45.744 1.00 17.07 ? 4 CYS A CB 1
+ATOM 32 S SG . CYS A 1 4 ? 8.151 37.000 47.346 1.00 23.86 ? 4 CYS A SG 1
+ATOM 33 N N . TYR A 1 5 ? 5.977 38.183 43.253 1.00 17.51 ? 5 TYR A N 1
+ATOM 34 C CA . TYR A 1 5 ? 5.982 38.838 41.992 1.00 16.42 ? 5 TYR A CA 1
+ATOM 35 C C . TYR A 1 5 ? 4.633 39.102 41.408 1.00 19.68 ? 5 TYR A C 1
+ATOM 36 O O . TYR A 1 5 ? 4.606 39.451 40.245 1.00 24.21 ? 5 TYR A O 1
+ATOM 37 C CB . TYR A 1 5 ? 6.922 38.078 41.002 1.00 21.72 ? 5 TYR A CB 1
+ATOM 38 C CG . TYR A 1 5 ? 8.328 37.927 41.542 1.00 14.31 ? 5 TYR A CG 1
+ATOM 39 C CD1 . TYR A 1 5 ? 9.230 38.977 41.414 1.00 26.05 ? 5 TYR A CD1 1
+ATOM 40 C CD2 . TYR A 1 5 ? 8.732 36.770 42.190 1.00 19.47 ? 5 TYR A CD2 1
+ATOM 41 C CE1 . TYR A 1 5 ? 10.509 38.868 41.918 1.00 25.37 ? 5 TYR A CE1 1
+ATOM 42 C CE2 . TYR A 1 5 ? 9.992 36.641 42.733 1.00 17.06 ? 5 TYR A CE2 1
+ATOM 43 C CZ . TYR A 1 5 ? 10.879 37.701 42.566 1.00 27.25 ? 5 TYR A CZ 1
+ATOM 44 O OH . TYR A 1 5 ? 12.147 37.609 43.068 1.00 29.15 ? 5 TYR A OH 1
+ATOM 45 N N . GLY A 1 6 ? 3.536 38.975 42.151 1.00 18.10 ? 6 GLY A N 1
+ATOM 46 C CA . GLY A 1 6 ? 2.246 39.233 41.544 1.00 17.86 ? 6 GLY A CA 1
+ATOM 47 C C . GLY A 1 6 ? 1.283 38.057 41.612 1.00 16.76 ? 6 GLY A C 1
+ATOM 48 O O . GLY A 1 6 ? 1.665 37.004 42.095 1.00 21.23 ? 6 GLY A O 1
+ATOM 49 N N . ASN A 1 7 ? 0.066 38.246 41.128 1.00 18.34 ? 7 ASN A N 1
+ATOM 50 C CA . ASN A 1 7 ? -1.004 37.265 41.133 1.00 17.57 ? 7 ASN A CA 1
+ATOM 51 C C . ASN A 1 7 ? -1.636 37.114 39.810 1.00 12.07 ? 7 ASN A C 1
+ATOM 52 O O . ASN A 1 7 ? -2.285 37.985 39.266 1.00 17.33 ? 7 ASN A O 1
+ATOM 53 C CB . ASN A 1 7 ? -2.154 37.581 42.128 1.00 23.09 ? 7 ASN A CB 1
+ATOM 54 C CG . ASN A 1 7 ? -3.202 36.462 42.289 1.00 39.57 ? 7 ASN A CG 1
+ATOM 55 O OD1 . ASN A 1 7 ? -3.680 35.754 41.381 1.00 33.84 ? 7 ASN A OD1 1
+ATOM 56 N ND2 . ASN A 1 7 ? -3.575 36.302 43.536 1.00 55.79 ? 7 ASN A ND2 1
+ATOM 57 N N . VAL A 1 8 ? -1.478 35.903 39.305 1.00 13.00 ? 8 VAL A N 1
+ATOM 58 C CA . VAL A 1 8 ? -1.927 35.598 38.013 1.00 12.76 ? 8 VAL A CA 1
+ATOM 59 C C . VAL A 1 8 ? -3.387 35.775 37.800 1.00 19.16 ? 8 VAL A C 1
+ATOM 60 O O . VAL A 1 8 ? -3.853 36.014 36.690 1.00 18.23 ? 8 VAL A O 1
+ATOM 61 C CB . VAL A 1 8 ? -1.318 34.253 37.685 1.00 21.17 ? 8 VAL A CB 1
+ATOM 62 C CG1 . VAL A 1 8 ? -2.091 33.051 38.175 1.00 22.87 ? 8 VAL A CG1 1
+ATOM 63 C CG2 . VAL A 1 8 ? -0.981 34.154 36.251 1.00 21.63 ? 8 VAL A CG2 1
+ATOM 64 N N . ASN A 1 9 ? -4.152 35.653 38.891 1.00 16.30 ? 9 ASN A N 1
+ATOM 65 C CA . ASN A 1 9 ? -5.587 35.800 38.776 1.00 16.23 ? 9 ASN A CA 1
+ATOM 66 C C . ASN A 1 9 ? -6.005 37.242 38.485 1.00 17.26 ? 9 ASN A C 1
+ATOM 67 O O . ASN A 1 9 ? -7.091 37.499 37.955 1.00 27.86 ? 9 ASN A O 1
+ATOM 68 C CB . ASN A 1 9 ? -6.245 35.273 40.070 1.00 19.64 ? 9 ASN A CB 1
+ATOM 69 C CG . ASN A 1 9 ? -6.451 33.758 40.042 1.00 22.37 ? 9 ASN A CG 1
+ATOM 70 O OD1 . ASN A 1 9 ? -6.443 33.082 41.064 1.00 48.73 ? 9 ASN A OD1 1
+ATOM 71 N ND2 . ASN A 1 9 ? -6.647 33.196 38.873 1.00 26.02 ? 9 ASN A ND2 1
+ATOM 72 N N . ARG A 1 10 ? -5.111 38.152 38.846 1.00 17.87 ? 10 ARG A N 1
+ATOM 73 C CA . ARG A 1 10 ? -5.324 39.567 38.648 1.00 13.64 ? 10 ARG A CA 1
+ATOM 74 C C . ARG A 1 10 ? -4.906 40.068 37.304 1.00 26.85 ? 10 ARG A C 1
+ATOM 75 O O . ARG A 1 10 ? -5.137 41.215 36.956 1.00 25.92 ? 10 ARG A O 1
+ATOM 76 C CB . ARG A 1 10 ? -4.787 40.439 39.737 1.00 16.02 ? 10 ARG A CB 1
+ATOM 77 C CG . ARG A 1 10 ? -5.464 40.042 41.039 1.00 31.35 ? 10 ARG A CG 1
+ATOM 78 C CD . ARG A 1 10 ? -5.158 41.033 42.141 1.00 37.43 ? 10 ARG A CD 1
+ATOM 79 N NE . ARG A 1 10 ? -3.726 41.252 42.294 1.00 40.63 ? 10 ARG A NE 1
+ATOM 80 C CZ . ARG A 1 10 ? -3.014 40.723 43.281 1.00 46.40 ? 10 ARG A CZ 1
+ATOM 81 N NH1 . ARG A 1 10 ? -3.639 39.951 44.201 1.00 44.83 ? 10 ARG A NH1 1
+ATOM 82 N NH2 . ARG A 1 10 ? -1.665 40.942 43.339 1.00 38.21 ? 10 ARG A NH2 1
+ATOM 83 N N . ILE A 1 11 ? -4.287 39.226 36.511 1.00 17.82 ? 11 ILE A N 1
+ATOM 84 C CA . ILE A 1 11 ? -3.844 39.641 35.167 1.00 12.40 ? 11 ILE A CA 1
+ATOM 85 C C . ILE A 1 11 ? -4.897 39.518 34.101 1.00 13.40 ? 11 ILE A C 1
+ATOM 86 O O . ILE A 1 11 ? -5.590 38.502 33.906 1.00 14.94 ? 11 ILE A O 1
+ATOM 87 C CB . ILE A 1 11 ? -2.539 38.928 34.750 1.00 14.13 ? 11 ILE A CB 1
+ATOM 88 C CG1 . ILE A 1 11 ? -1.491 39.094 35.821 1.00 13.42 ? 11 ILE A CG1 1
+ATOM 89 C CG2 . ILE A 1 11 ? -2.052 39.349 33.389 1.00 13.19 ? 11 ILE A CG2 1
+ATOM 90 C CD1 . ILE A 1 11 ? -0.165 38.319 35.632 1.00 13.68 ? 11 ILE A CD1 1
+ATOM 91 N N . ASP A 1 12 ? -5.028 40.579 33.342 1.00 11.36 ? 12 ASP A N 1
+ATOM 92 C CA . ASP A 1 12 ? -5.922 40.512 32.259 1.00 11.84 ? 12 ASP A CA 1
+ATOM 93 C C . ASP A 1 12 ? -5.249 39.689 31.168 1.00 15.79 ? 12 ASP A C 1
+ATOM 94 O O . ASP A 1 12 ? -4.056 39.761 30.920 1.00 21.03 ? 12 ASP A O 1
+ATOM 95 C CB . ASP A 1 12 ? -6.210 41.927 31.736 1.00 16.29 ? 12 ASP A CB 1
+ATOM 96 C CG . ASP A 1 12 ? -4.921 42.649 31.409 1.00 41.63 ? 12 ASP A CG 1
+ATOM 97 O OD1 . ASP A 1 12 ? -4.192 43.005 32.424 1.00 38.98 ? 12 ASP A OD1 1
+ATOM 98 O OD2 . ASP A 1 12 ? -4.564 42.859 30.279 1.00 45.60 ? 12 ASP A OD2 1
+ATOM 99 N N . THR A 1 13 ? -6.019 38.887 30.477 1.00 15.28 ? 13 THR A N 1
+ATOM 100 C CA . THR A 1 13 ? -5.553 38.030 29.392 1.00 9.40 ? 13 THR A CA 1
+ATOM 101 C C . THR A 1 13 ? -6.535 37.767 28.285 1.00 18.82 ? 13 THR A C 1
+ATOM 102 O O . THR A 1 13 ? -7.756 37.553 28.474 1.00 16.08 ? 13 THR A O 1
+ATOM 103 C CB . THR A 1 13 ? -5.055 36.696 29.962 1.00 11.14 ? 13 THR A CB 1
+ATOM 104 O OG1 . THR A 1 13 ? -4.854 35.915 28.838 1.00 13.41 ? 13 THR A OG1 1
+ATOM 105 C CG2 . THR A 1 13 ? -6.126 35.952 30.768 1.00 18.82 ? 13 THR A CG2 1
+ATOM 106 N N . THR A 1 14 ? -5.993 37.748 27.089 1.00 13.61 ? 14 THR A N 1
+ATOM 107 C CA . THR A 1 14 ? -6.776 37.450 25.933 1.00 10.53 ? 14 THR A CA 1
+ATOM 108 C C . THR A 1 14 ? -6.576 36.010 25.542 1.00 12.26 ? 14 THR A C 1
+ATOM 109 O O . THR A 1 14 ? -7.077 35.542 24.550 1.00 16.39 ? 14 THR A O 1
+ATOM 110 C CB . THR A 1 14 ? -6.438 38.364 24.744 1.00 16.34 ? 14 THR A CB 1
+ATOM 111 O OG1 . THR A 1 14 ? -5.027 38.404 24.608 1.00 20.98 ? 14 THR A OG1 1
+ATOM 112 C CG2 . THR A 1 14 ? -6.916 39.782 25.029 1.00 19.25 ? 14 THR A CG2 1
+ATOM 113 N N . GLY A 1 15 ? -5.797 35.324 26.279 1.00 10.24 ? 15 GLY A N 1
+ATOM 114 C CA . GLY A 1 15 ? -5.535 33.922 26.014 1.00 11.36 ? 15 GLY A CA 1
+ATOM 115 C C . GLY A 1 15 ? -4.768 33.604 24.740 1.00 17.50 ? 15 GLY A C 1
+ATOM 116 O O . GLY A 1 15 ? -4.103 34.451 24.121 1.00 14.49 ? 15 GLY A O 1
+ATOM 117 N N . ALA A 1 16 ? -4.924 32.350 24.344 1.00 13.05 ? 16 ALA A N 1
+ATOM 118 C CA . ALA A 1 16 ? -4.269 31.842 23.138 1.00 11.31 ? 16 ALA A CA 1
+ATOM 119 C C . ALA A 1 16 ? -4.705 32.481 21.870 1.00 18.48 ? 16 ALA A C 1
+ATOM 120 O O . ALA A 1 16 ? -5.909 32.665 21.660 1.00 19.72 ? 16 ALA A O 1
+ATOM 121 C CB . ALA A 1 16 ? -4.412 30.322 23.004 1.00 10.41 ? 16 ALA A CB 1
+ATOM 122 N N . SER A 1 17 ? -3.749 32.793 20.984 1.00 15.08 ? 17 SER A N 1
+ATOM 123 C CA . SER A 1 17 ? -4.130 33.294 19.705 1.00 14.95 ? 17 SER A CA 1
+ATOM 124 C C . SER A 1 17 ? -4.546 32.081 18.920 1.00 12.18 ? 17 SER A C 1
+ATOM 125 O O . SER A 1 17 ? -4.228 30.936 19.278 1.00 15.08 ? 17 SER A O 1
+ATOM 126 C CB . SER A 1 17 ? -2.963 34.004 18.978 1.00 19.34 ? 17 SER A CB 1
+ATOM 127 O OG . SER A 1 17 ? -2.104 32.987 18.515 1.00 19.78 ? 17 SER A OG 1
+ATOM 128 N N . CYS A 1 18 ? -5.227 32.271 17.796 1.00 18.32 ? 18 CYS A N 1
+ATOM 129 C CA . CYS A 1 18 ? -5.614 31.151 16.952 1.00 15.17 ? 18 CYS A CA 1
+ATOM 130 C C . CYS A 1 18 ? -4.390 30.389 16.476 1.00 13.80 ? 18 CYS A C 1
+ATOM 131 O O . CYS A 1 18 ? -4.464 29.163 16.235 1.00 18.10 ? 18 CYS A O 1
+ATOM 132 C CB . CYS A 1 18 ? -6.551 31.530 15.815 1.00 21.04 ? 18 CYS A CB 1
+ATOM 133 S SG . CYS A 1 18 ? -8.129 32.161 16.490 1.00 25.41 ? 18 CYS A SG 1
+ATOM 134 N N . LYS A 1 19 ? -3.262 31.133 16.400 1.00 20.31 ? 19 LYS A N 1
+ATOM 135 C CA . LYS A 1 19 ? -1.993 30.530 15.991 1.00 19.92 ? 19 LYS A CA 1
+ATOM 136 C C . LYS A 1 19 ? -1.532 29.489 16.964 1.00 19.78 ? 19 LYS A C 1
+ATOM 137 O O . LYS A 1 19 ? -0.816 28.569 16.604 1.00 18.86 ? 19 LYS A O 1
+ATOM 138 C CB . LYS A 1 19 ? -0.883 31.539 15.700 1.00 27.85 ? 19 LYS A CB 1
+ATOM 139 C CG . LYS A 1 19 ? -1.171 32.554 14.616 1.00 43.27 ? 19 LYS A CG 1
+ATOM 140 C CD . LYS A 1 19 ? -0.078 33.632 14.588 1.00 50.83 ? 19 LYS A CD 1
+ATOM 141 C CE . LYS A 1 19 ? -0.507 35.023 14.117 1.00 49.23 ? 19 LYS A CE 1
+ATOM 142 N NZ . LYS A 1 19 ? 0.358 36.174 14.491 1.00 39.78 ? 19 LYS A NZ 1
+ATOM 143 N N . THR A 1 20 ? -1.931 29.615 18.215 1.00 16.70 ? 20 THR A N 1
+ATOM 144 C CA . THR A 1 20 ? -1.544 28.607 19.111 1.00 9.82 ? 20 THR A CA 1
+ATOM 145 C C . THR A 1 20 ? -2.626 27.542 19.172 1.00 14.32 ? 20 THR A C 1
+ATOM 146 O O . THR A 1 20 ? -2.372 26.320 19.243 1.00 16.02 ? 20 THR A O 1
+ATOM 147 C CB . THR A 1 20 ? -1.395 29.244 20.471 1.00 15.87 ? 20 THR A CB 1
+ATOM 148 O OG1 . THR A 1 20 ? -0.279 30.094 20.396 1.00 15.56 ? 20 THR A OG1 1
+ATOM 149 C CG2 . THR A 1 20 ? -1.284 28.236 21.612 1.00 12.40 ? 20 THR A CG2 1
+ATOM 150 N N . ALA A 1 21 ? -3.888 28.004 19.168 1.00 16.97 ? 21 ALA A N 1
+ATOM 151 C CA . ALA A 1 21 ? -4.997 27.063 19.336 1.00 15.37 ? 21 ALA A CA 1
+ATOM 152 C C . ALA A 1 21 ? -5.228 26.032 18.306 1.00 15.80 ? 21 ALA A C 1
+ATOM 153 O O . ALA A 1 21 ? -5.457 24.861 18.580 1.00 19.43 ? 21 ALA A O 1
+ATOM 154 C CB . ALA A 1 21 ? -6.289 27.841 19.505 1.00 20.49 ? 21 ALA A CB 1
+ATOM 155 N N . LYS A 1 22 ? -5.213 26.499 17.100 1.00 18.34 ? 22 LYS A N 1
+ATOM 156 C CA . LYS A 1 22 ? -5.493 25.622 15.994 1.00 21.42 ? 22 LYS A CA 1
+ATOM 157 C C . LYS A 1 22 ? -4.679 24.382 15.827 1.00 22.32 ? 22 LYS A C 1
+ATOM 158 O O . LYS A 1 22 ? -5.283 23.312 15.643 1.00 24.13 ? 22 LYS A O 1
+ATOM 159 C CB . LYS A 1 22 ? -5.583 26.349 14.700 1.00 38.99 ? 22 LYS A CB 1
+ATOM 160 C CG . LYS A 1 22 ? -6.987 26.163 14.208 1.00 53.36 ? 22 LYS A CG 1
+ATOM 161 C CD . LYS A 1 22 ? -7.551 27.490 13.737 1.00 46.23 ? 22 LYS A CD 1
+ATOM 162 C CE . LYS A 1 22 ? -8.698 27.970 14.612 1.00 49.97 ? 22 LYS A CE 1
+ATOM 163 N NZ . LYS A 1 22 ? -9.306 29.201 14.104 1.00 49.60 ? 22 LYS A NZ 1
+ATOM 164 N N . PRO A 1 23 ? -3.349 24.576 15.854 1.00 19.34 ? 23 PRO A N 1
+ATOM 165 C CA . PRO A 1 23 ? -2.384 23.518 15.739 1.00 25.68 ? 23 PRO A CA 1
+ATOM 166 C C . PRO A 1 23 ? -2.608 22.527 16.832 1.00 25.93 ? 23 PRO A C 1
+ATOM 167 O O . PRO A 1 23 ? -2.295 21.347 16.652 1.00 30.25 ? 23 PRO A O 1
+ATOM 168 C CB . PRO A 1 23 ? -1.012 24.119 15.879 1.00 22.58 ? 23 PRO A CB 1
+ATOM 169 C CG . PRO A 1 23 ? -1.209 25.596 15.612 1.00 29.93 ? 23 PRO A CG 1
+ATOM 170 C CD . PRO A 1 23 ? -2.682 25.898 15.867 1.00 21.66 ? 23 PRO A CD 1
+ATOM 171 N N . GLU A 1 24 ? -3.171 23.001 17.958 1.00 25.61 ? 24 GLU A N 1
+ATOM 172 C CA . GLU A 1 24 ? -3.495 22.129 19.080 1.00 22.18 ? 24 GLU A CA 1
+ATOM 173 C C . GLU A 1 24 ? -4.786 21.377 18.863 1.00 21.67 ? 24 GLU A C 1
+ATOM 174 O O . GLU A 1 24 ? -5.241 20.537 19.618 1.00 28.06 ? 24 GLU A O 1
+ATOM 175 C CB . GLU A 1 24 ? -3.520 22.856 20.403 1.00 24.63 ? 24 GLU A CB 1
+ATOM 176 C CG . GLU A 1 24 ? -2.157 23.474 20.710 1.00 22.48 ? 24 GLU A CG 1
+ATOM 177 C CD . GLU A 1 24 ? -1.228 22.422 21.216 1.00 36.40 ? 24 GLU A CD 1
+ATOM 178 O OE1 . GLU A 1 24 ? -1.607 21.279 21.409 1.00 35.54 ? 24 GLU A OE1 1
+ATOM 179 O OE2 . GLU A 1 24 ? 0.021 22.838 21.352 1.00 25.03 ? 24 GLU A OE2 1
+ATOM 180 N N . GLY A 1 25 ? -5.366 21.659 17.745 1.00 18.83 ? 25 GLY A N 1
+ATOM 181 C CA . GLY A 1 25 ? -6.548 20.959 17.355 1.00 21.07 ? 25 GLY A CA 1
+ATOM 182 C C . GLY A 1 25 ? -7.878 21.539 17.757 1.00 51.70 ? 25 GLY A C 1
+ATOM 183 O O . GLY A 1 25 ? -8.875 20.823 17.664 1.00 29.07 ? 25 GLY A O 1
+ATOM 184 N N . LEU A 1 26 ? -7.898 22.795 18.193 1.00 23.84 ? 26 LEU A N 1
+ATOM 185 C CA . LEU A 1 26 ? -9.160 23.382 18.625 1.00 19.45 ? 26 LEU A CA 1
+ATOM 186 C C . LEU A 1 26 ? -9.692 24.241 17.554 1.00 25.19 ? 26 LEU A C 1
+ATOM 187 O O . LEU A 1 26 ? -8.970 24.759 16.697 1.00 30.72 ? 26 LEU A O 1
+ATOM 188 C CB . LEU A 1 26 ? -9.083 24.163 19.943 1.00 18.67 ? 26 LEU A CB 1
+ATOM 189 C CG . LEU A 1 26 ? -8.341 23.408 21.036 1.00 23.65 ? 26 LEU A CG 1
+ATOM 190 C CD1 . LEU A 1 26 ? -8.019 24.321 22.191 1.00 29.25 ? 26 LEU A CD1 1
+ATOM 191 C CD2 . LEU A 1 26 ? -9.200 22.276 21.570 1.00 23.43 ? 26 LEU A CD2 1
+ATOM 192 N N . SER A 1 27 ? -10.991 24.416 17.635 1.00 26.93 ? 27 SER A N 1
+ATOM 193 C CA . SER A 1 27 ? -11.652 25.246 16.668 1.00 32.97 ? 27 SER A CA 1
+ATOM 194 C C . SER A 1 27 ? -11.891 26.666 17.177 1.00 24.55 ? 27 SER A C 1
+ATOM 195 O O . SER A 1 27 ? -12.427 27.522 16.519 1.00 29.81 ? 27 SER A O 1
+ATOM 196 C CB . SER A 1 27 ? -12.980 24.605 16.220 1.00 43.48 ? 27 SER A CB 1
+ATOM 197 O OG . SER A 1 27 ? -13.867 24.287 17.321 1.00 43.15 ? 27 SER A OG 1
+ATOM 198 N N . TYR A 1 28 ? -11.558 26.961 18.373 1.00 17.47 ? 28 TYR A N 1
+ATOM 199 C CA . TYR A 1 28 ? -11.837 28.283 18.875 1.00 11.41 ? 28 TYR A CA 1
+ATOM 200 C C . TYR A 1 28 ? -10.519 28.677 19.528 1.00 17.40 ? 28 TYR A C 1
+ATOM 201 O O . TYR A 1 28 ? -9.632 27.842 19.696 1.00 15.50 ? 28 TYR A O 1
+ATOM 202 C CB . TYR A 1 28 ? -13.038 28.267 19.912 1.00 15.53 ? 28 TYR A CB 1
+ATOM 203 C CG . TYR A 1 28 ? -12.853 27.213 20.962 1.00 14.33 ? 28 TYR A CG 1
+ATOM 204 C CD1 . TYR A 1 28 ? -13.076 25.855 20.723 1.00 13.76 ? 28 TYR A CD1 1
+ATOM 205 C CD2 . TYR A 1 28 ? -12.348 27.526 22.206 1.00 11.77 ? 28 TYR A CD2 1
+ATOM 206 C CE1 . TYR A 1 28 ? -12.799 24.869 21.657 1.00 15.21 ? 28 TYR A CE1 1
+ATOM 207 C CE2 . TYR A 1 28 ? -12.065 26.570 23.178 1.00 13.77 ? 28 TYR A CE2 1
+ATOM 208 C CZ . TYR A 1 28 ? -12.326 25.236 22.895 1.00 13.96 ? 28 TYR A CZ 1
+ATOM 209 O OH . TYR A 1 28 ? -12.072 24.308 23.823 1.00 16.49 ? 28 TYR A OH 1
+ATOM 210 N N . CYS A 1 29 ? -10.413 29.960 19.871 1.00 14.51 ? 29 CYS A N 1
+ATOM 211 C CA . CYS A 1 29 ? -9.221 30.512 20.431 1.00 17.36 ? 29 CYS A CA 1
+ATOM 212 C C . CYS A 1 29 ? -9.516 31.246 21.727 1.00 20.80 ? 29 CYS A C 1
+ATOM 213 O O . CYS A 1 29 ? -10.581 31.137 22.282 1.00 22.59 ? 29 CYS A O 1
+ATOM 214 C CB . CYS A 1 29 ? -8.605 31.408 19.341 1.00 15.47 ? 29 CYS A CB 1
+ATOM 215 S SG . CYS A 1 29 ? -8.809 30.662 17.729 1.00 24.93 ? 29 CYS A SG 1
+ATOM 216 N N . GLY A 1 30 ? -8.584 31.982 22.249 1.00 13.50 ? 30 GLY A N 1
+ATOM 217 C CA . GLY A 1 30 ? -8.793 32.731 23.463 1.00 11.92 ? 30 GLY A CA 1
+ATOM 218 C C . GLY A 1 30 ? -8.595 32.015 24.752 1.00 11.00 ? 30 GLY A C 1
+ATOM 219 O O . GLY A 1 30 ? -8.003 30.953 24.829 1.00 13.70 ? 30 GLY A O 1
+ATOM 220 N N . VAL A 1 31 ? -9.103 32.647 25.808 1.00 13.63 ? 31 VAL A N 1
+ATOM 221 C CA . VAL A 1 31 ? -8.999 32.168 27.147 1.00 9.69 ? 31 VAL A CA 1
+ATOM 222 C C . VAL A 1 31 ? -9.460 30.739 27.343 1.00 11.39 ? 31 VAL A C 1
+ATOM 223 O O . VAL A 1 31 ? -8.808 29.946 28.007 1.00 10.28 ? 31 VAL A O 1
+ATOM 224 C CB . VAL A 1 31 ? -9.657 33.152 28.095 1.00 18.16 ? 31 VAL A CB 1
+ATOM 225 C CG1 . VAL A 1 31 ? -9.503 32.599 29.471 1.00 11.85 ? 31 VAL A CG1 1
+ATOM 226 C CG2 . VAL A 1 31 ? -8.887 34.472 28.070 1.00 18.57 ? 31 VAL A CG2 1
+ATOM 227 N N . SER A 1 32 ? -10.607 30.423 26.770 1.00 11.13 ? 32 SER A N 1
+ATOM 228 C CA . SER A 1 32 ? -11.139 29.095 26.950 1.00 9.85 ? 32 SER A CA 1
+ATOM 229 C C . SER A 1 32 ? -10.284 28.075 26.292 1.00 8.87 ? 32 SER A C 1
+ATOM 230 O O . SER A 1 32 ? -10.170 26.941 26.751 1.00 11.42 ? 32 SER A O 1
+ATOM 231 C CB . SER A 1 32 ? -12.619 28.961 26.606 1.00 13.93 ? 32 SER A CB 1
+ATOM 232 O OG . SER A 1 32 ? -12.856 29.325 25.274 1.00 17.71 ? 32 SER A OG 1
+ATOM 233 N N . ALA A 1 33 ? -9.684 28.453 25.164 1.00 13.56 ? 33 ALA A N 1
+ATOM 234 C CA . ALA A 1 33 ? -8.805 27.514 24.464 1.00 14.32 ? 33 ALA A CA 1
+ATOM 235 C C . ALA A 1 33 ? -7.570 27.200 25.284 1.00 8.68 ? 33 ALA A C 1
+ATOM 236 O O . ALA A 1 33 ? -7.156 26.030 25.458 1.00 10.71 ? 33 ALA A O 1
+ATOM 237 C CB . ALA A 1 33 ? -8.475 28.083 23.101 1.00 14.47 ? 33 ALA A CB 1
+ATOM 238 N N . SER A 1 34 ? -6.993 28.247 25.859 1.00 12.95 ? 34 SER A N 1
+ATOM 239 C CA . SER A 1 34 ? -5.828 28.121 26.714 1.00 8.25 ? 34 SER A CA 1
+ATOM 240 C C . SER A 1 34 ? -6.117 27.164 27.812 1.00 10.21 ? 34 SER A C 1
+ATOM 241 O O . SER A 1 34 ? -5.293 26.303 28.182 1.00 12.52 ? 34 SER A O 1
+ATOM 242 C CB . SER A 1 34 ? -5.371 29.395 27.357 1.00 12.76 ? 34 SER A CB 1
+ATOM 243 O OG . SER A 1 34 ? -4.890 30.323 26.363 1.00 15.26 ? 34 SER A OG 1
+ATOM 244 N N . LYS A 1 35 ? -7.317 27.358 28.409 1.00 12.31 ? 35 LYS A N 1
+ATOM 245 C CA . LYS A 1 35 ? -7.713 26.481 29.487 1.00 11.80 ? 35 LYS A CA 1
+ATOM 246 C C . LYS A 1 35 ? -7.948 25.048 29.075 1.00 5.97 ? 35 LYS A C 1
+ATOM 247 O O . LYS A 1 35 ? -7.553 24.107 29.750 1.00 14.19 ? 35 LYS A O 1
+ATOM 248 C CB . LYS A 1 35 ? -8.867 27.089 30.276 1.00 9.53 ? 35 LYS A CB 1
+ATOM 249 C CG . LYS A 1 35 ? -8.503 28.447 30.813 1.00 10.40 ? 35 LYS A CG 1
+ATOM 250 C CD . LYS A 1 35 ? -9.548 28.894 31.839 1.00 18.03 ? 35 LYS A CD 1
+ATOM 251 C CE . LYS A 1 35 ? -9.316 30.275 32.337 1.00 23.63 ? 35 LYS A CE 1
+ATOM 252 N NZ . LYS A 1 35 ? -9.775 30.347 33.722 1.00 43.00 ? 35 LYS A NZ 1
+ATOM 253 N N . LYS A 1 36 ? -8.530 24.804 27.926 1.00 10.64 ? 36 LYS A N 1
+ATOM 254 C CA . LYS A 1 36 ? -8.691 23.432 27.449 1.00 11.12 ? 36 LYS A CA 1
+ATOM 255 C C . LYS A 1 36 ? -7.312 22.742 27.237 1.00 14.15 ? 36 LYS A C 1
+ATOM 256 O O . LYS A 1 36 ? -7.076 21.601 27.600 1.00 13.44 ? 36 LYS A O 1
+ATOM 257 C CB . LYS A 1 36 ? -9.479 23.531 26.163 1.00 10.82 ? 36 LYS A CB 1
+ATOM 258 C CG . LYS A 1 36 ? -9.716 22.194 25.519 1.00 14.11 ? 36 LYS A CG 1
+ATOM 259 C CD . LYS A 1 36 ? -10.023 21.154 26.546 1.00 26.83 ? 36 LYS A CD 1
+ATOM 260 C CE . LYS A 1 36 ? -10.746 19.949 26.008 1.00 30.97 ? 36 LYS A CE 1
+ATOM 261 N NZ . LYS A 1 36 ? -11.486 19.250 27.095 1.00 36.32 ? 36 LYS A NZ 1
+ATOM 262 N N . ILE A 1 37 ? -6.362 23.465 26.672 1.00 13.35 ? 37 ILE A N 1
+ATOM 263 C CA . ILE A 1 37 ? -5.021 22.941 26.426 1.00 12.11 ? 37 ILE A CA 1
+ATOM 264 C C . ILE A 1 37 ? -4.360 22.618 27.717 1.00 11.32 ? 37 ILE A C 1
+ATOM 265 O O . ILE A 1 37 ? -3.753 21.558 27.920 1.00 12.87 ? 37 ILE A O 1
+ATOM 266 C CB . ILE A 1 37 ? -4.196 23.914 25.551 1.00 9.12 ? 37 ILE A CB 1
+ATOM 267 C CG1 . ILE A 1 37 ? -4.805 24.089 24.193 1.00 7.95 ? 37 ILE A CG1 1
+ATOM 268 C CG2 . ILE A 1 37 ? -2.807 23.327 25.390 1.00 13.86 ? 37 ILE A CG2 1
+ATOM 269 C CD1 . ILE A 1 37 ? -4.336 25.300 23.378 1.00 14.28 ? 37 ILE A CD1 1
+ATOM 270 N N . ALA A 1 38 ? -4.477 23.514 28.662 1.00 10.62 ? 38 ALA A N 1
+ATOM 271 C CA . ALA A 1 38 ? -3.938 23.278 29.955 1.00 9.54 ? 38 ALA A CA 1
+ATOM 272 C C . ALA A 1 38 ? -4.517 22.044 30.585 1.00 9.56 ? 38 ALA A C 1
+ATOM 273 O O . ALA A 1 38 ? -3.819 21.291 31.236 1.00 13.73 ? 38 ALA A O 1
+ATOM 274 C CB . ALA A 1 38 ? -4.174 24.465 30.847 1.00 13.37 ? 38 ALA A CB 1
+ATOM 275 N N . GLU A 1 39 ? -5.812 21.871 30.376 1.00 11.86 ? 39 GLU A N 1
+ATOM 276 C CA . GLU A 1 39 ? -6.513 20.705 30.911 1.00 14.00 ? 39 GLU A CA 1
+ATOM 277 C C . GLU A 1 39 ? -5.972 19.436 30.284 1.00 10.63 ? 39 GLU A C 1
+ATOM 278 O O . GLU A 1 39 ? -5.755 18.473 31.000 1.00 14.83 ? 39 GLU A O 1
+ATOM 279 C CB . GLU A 1 39 ? -8.070 20.818 30.826 1.00 12.67 ? 39 GLU A CB 1
+ATOM 280 C CG . GLU A 1 39 ? -8.823 19.541 31.229 1.00 12.44 ? 39 GLU A CG 1
+ATOM 281 C CD . GLU A 1 39 ? -10.286 19.653 30.912 1.00 20.34 ? 39 GLU A CD 1
+ATOM 282 O OE1 . GLU A 1 39 ? -10.553 19.453 29.661 1.00 29.74 ? 39 GLU A OE1 1
+ATOM 283 O OE2 . GLU A 1 39 ? -11.068 20.018 31.746 1.00 27.18 ? 39 GLU A OE2 1
+ATOM 284 N N . ARG A 1 40 ? -5.704 19.419 28.977 1.00 9.79 ? 40 ARG A N 1
+ATOM 285 C CA . ARG A 1 40 ? -5.158 18.256 28.329 1.00 11.47 ? 40 ARG A CA 1
+ATOM 286 C C . ARG A 1 40 ? -3.799 17.858 28.888 1.00 10.96 ? 40 ARG A C 1
+ATOM 287 O O . ARG A 1 40 ? -3.393 16.690 28.815 1.00 14.94 ? 40 ARG A O 1
+ATOM 288 C CB . ARG A 1 40 ? -4.915 18.695 26.924 1.00 15.07 ? 40 ARG A CB 1
+ATOM 289 C CG . ARG A 1 40 ? -5.768 18.127 25.863 1.00 35.14 ? 40 ARG A CG 1
+ATOM 290 C CD . ARG A 1 40 ? -5.864 19.138 24.758 1.00 35.43 ? 40 ARG A CD 1
+ATOM 291 N NE . ARG A 1 40 ? -6.998 18.932 23.908 1.00 41.94 ? 40 ARG A NE 1
+ATOM 292 C CZ . ARG A 1 40 ? -6.910 19.292 22.637 1.00 39.37 ? 40 ARG A CZ 1
+ATOM 293 N NH1 . ARG A 1 40 ? -5.779 19.820 22.163 1.00 40.27 ? 40 ARG A NH1 1
+ATOM 294 N NH2 . ARG A 1 40 ? -7.951 19.114 21.835 1.00 44.08 ? 40 ARG A NH2 1
+ATOM 295 N N . ASP A 1 41 ? -3.077 18.795 29.464 1.00 11.39 ? 41 ASP A N 1
+ATOM 296 C CA . ASP A 1 41 ? -1.757 18.547 30.015 1.00 11.03 ? 41 ASP A CA 1
+ATOM 297 C C . ASP A 1 41 ? -1.729 18.313 31.478 1.00 9.65 ? 41 ASP A C 1
+ATOM 298 O O . ASP A 1 41 ? -0.663 18.077 32.051 1.00 14.98 ? 41 ASP A O 1
+ATOM 299 C CB . ASP A 1 41 ? -0.755 19.725 29.759 1.00 13.56 ? 41 ASP A CB 1
+ATOM 300 C CG . ASP A 1 41 ? -0.353 20.021 28.347 1.00 11.51 ? 41 ASP A CG 1
+ATOM 301 O OD1 . ASP A 1 41 ? -0.578 19.032 27.593 1.00 11.02 ? 41 ASP A OD1 1
+ATOM 302 O OD2 . ASP A 1 41 ? 0.039 21.107 27.952 1.00 11.81 ? 41 ASP A OD2 1
+ATOM 303 N N . LEU A 1 42 ? -2.890 18.393 32.157 1.00 11.84 ? 42 LEU A N 1
+ATOM 304 C CA . LEU A 1 42 ? -2.946 18.242 33.604 1.00 9.06 ? 42 LEU A CA 1
+ATOM 305 C C . LEU A 1 42 ? -2.407 16.968 34.139 1.00 5.02 ? 42 LEU A C 1
+ATOM 306 O O . LEU A 1 42 ? -1.602 16.967 35.081 1.00 12.19 ? 42 LEU A O 1
+ATOM 307 C CB . LEU A 1 42 ? -4.411 18.535 34.065 1.00 12.93 ? 42 LEU A CB 1
+ATOM 308 C CG . LEU A 1 42 ? -4.680 18.476 35.561 1.00 13.11 ? 42 LEU A CG 1
+ATOM 309 C CD1 . LEU A 1 42 ? -3.849 19.436 36.358 1.00 14.20 ? 42 LEU A CD1 1
+ATOM 310 C CD2 . LEU A 1 42 ? -6.162 18.746 35.858 1.00 19.55 ? 42 LEU A CD2 1
+ATOM 311 N N . GLN A 1 43 ? -2.806 15.849 33.585 1.00 12.99 ? 43 GLN A N 1
+ATOM 312 C CA . GLN A 1 43 ? -2.289 14.548 34.043 1.00 16.43 ? 43 GLN A CA 1
+ATOM 313 C C . GLN A 1 43 ? -0.765 14.415 33.975 1.00 15.21 ? 43 GLN A C 1
+ATOM 314 O O . GLN A 1 43 ? -0.112 13.917 34.894 1.00 16.07 ? 43 GLN A O 1
+ATOM 315 C CB . GLN A 1 43 ? -2.988 13.360 33.362 1.00 17.96 ? 43 GLN A CB 1
+ATOM 316 C CG . GLN A 1 43 ? -4.536 13.508 33.508 1.00 39.16 ? 43 GLN A CG 1
+ATOM 317 C CD . GLN A 1 43 ? -5.041 13.572 34.960 1.00 45.27 ? 43 GLN A CD 1
+ATOM 318 O OE1 . GLN A 1 43 ? -4.688 12.685 35.746 1.00 45.09 ? 43 GLN A OE1 1
+ATOM 319 N NE2 . GLN A 1 43 ? -5.843 14.598 35.347 1.00 42.73 ? 43 GLN A NE2 1
+ATOM 320 N N . ALA A 1 44 ? -0.170 14.909 32.893 1.00 14.43 ? 44 ALA A N 1
+ATOM 321 C CA . ALA A 1 44 ? 1.294 14.841 32.814 1.00 14.29 ? 44 ALA A CA 1
+ATOM 322 C C . ALA A 1 44 ? 1.910 15.844 33.736 1.00 10.97 ? 44 ALA A C 1
+ATOM 323 O O . ALA A 1 44 ? 2.924 15.608 34.361 1.00 14.83 ? 44 ALA A O 1
+ATOM 324 C CB . ALA A 1 44 ? 1.706 15.057 31.377 1.00 13.66 ? 44 ALA A CB 1
+ATOM 325 N N . MET A 1 45 ? 1.296 17.004 33.852 1.00 11.26 ? 45 MET A N 1
+ATOM 326 C CA . MET A 1 45 ? 1.789 18.012 34.744 1.00 10.07 ? 45 MET A CA 1
+ATOM 327 C C . MET A 1 45 ? 1.832 17.498 36.155 1.00 11.88 ? 45 MET A C 1
+ATOM 328 O O . MET A 1 45 ? 2.775 17.722 36.916 1.00 16.11 ? 45 MET A O 1
+ATOM 329 C CB . MET A 1 45 ? 0.885 19.271 34.665 1.00 11.65 ? 45 MET A CB 1
+ATOM 330 C CG . MET A 1 45 ? 1.495 20.541 35.251 1.00 12.74 ? 45 MET A CG 1
+ATOM 331 S SD . MET A 1 45 ? 2.877 21.187 34.244 1.00 12.48 ? 45 MET A SD 1
+ATOM 332 C CE . MET A 1 45 ? 1.934 21.695 32.869 1.00 7.53 ? 45 MET A CE 1
+ATOM 333 N N . ASP A 1 46 ? 0.764 16.769 36.513 1.00 14.50 ? 46 ASP A N 1
+ATOM 334 C CA . ASP A 1 46 ? 0.625 16.229 37.864 1.00 17.06 ? 46 ASP A CA 1
+ATOM 335 C C . ASP A 1 46 ? 1.794 15.382 38.344 1.00 12.98 ? 46 ASP A C 1
+ATOM 336 O O . ASP A 1 46 ? 2.017 15.249 39.573 1.00 15.32 ? 46 ASP A O 1
+ATOM 337 C CB . ASP A 1 46 ? -0.757 15.582 38.133 1.00 14.70 ? 46 ASP A CB 1
+ATOM 338 C CG . ASP A 1 46 ? -1.972 16.470 38.318 1.00 13.45 ? 46 ASP A CG 1
+ATOM 339 O OD1 . ASP A 1 46 ? -1.738 17.731 38.538 1.00 17.53 ? 46 ASP A OD1 1
+ATOM 340 O OD2 . ASP A 1 46 ? -3.111 16.029 38.242 1.00 22.48 ? 46 ASP A OD2 1
+ATOM 341 N N . ARG A 1 47 ? 2.536 14.829 37.362 1.00 15.55 ? 47 ARG A N 1
+ATOM 342 C CA . ARG A 1 47 ? 3.726 14.028 37.671 1.00 20.65 ? 47 ARG A CA 1
+ATOM 343 C C . ARG A 1 47 ? 4.803 14.852 38.298 1.00 21.38 ? 47 ARG A C 1
+ATOM 344 O O . ARG A 1 47 ? 5.637 14.344 39.027 1.00 23.15 ? 47 ARG A O 1
+ATOM 345 C CB . ARG A 1 47 ? 4.410 13.397 36.477 1.00 18.03 ? 47 ARG A CB 1
+ATOM 346 C CG . ARG A 1 47 ? 3.462 12.498 35.729 1.00 38.93 ? 47 ARG A CG 1
+ATOM 347 C CD . ARG A 1 47 ? 4.279 11.529 34.852 1.00 57.25 ? 47 ARG A CD 1
+ATOM 348 N NE . ARG A 1 47 ? 3.831 11.471 33.478 1.00 62.36 ? 47 ARG A NE 1
+ATOM 349 C CZ . ARG A 1 47 ? 4.001 12.468 32.611 1.00 57.68 ? 47 ARG A CZ 1
+ATOM 350 N NH1 . ARG A 1 47 ? 4.630 13.613 32.959 1.00 42.19 ? 47 ARG A NH1 1
+ATOM 351 N NH2 . ARG A 1 47 ? 3.521 12.292 31.380 1.00 54.69 ? 47 ARG A NH2 1
+ATOM 352 N N . TYR A 1 48 ? 4.776 16.160 38.020 1.00 16.28 ? 48 TYR A N 1
+ATOM 353 C CA . TYR A 1 48 ? 5.759 17.079 38.517 1.00 20.83 ? 48 TYR A CA 1
+ATOM 354 C C . TYR A 1 48 ? 5.234 18.083 39.530 1.00 16.30 ? 48 TYR A C 1
+ATOM 355 O O . TYR A 1 48 ? 5.943 18.996 39.938 1.00 16.51 ? 48 TYR A O 1
+ATOM 356 C CB . TYR A 1 48 ? 6.359 17.870 37.311 1.00 20.82 ? 48 TYR A CB 1
+ATOM 357 C CG . TYR A 1 48 ? 6.826 16.910 36.267 1.00 15.18 ? 48 TYR A CG 1
+ATOM 358 C CD1 . TYR A 1 48 ? 7.880 16.052 36.539 1.00 15.99 ? 48 TYR A CD1 1
+ATOM 359 C CD2 . TYR A 1 48 ? 6.199 16.837 35.049 1.00 16.08 ? 48 TYR A CD2 1
+ATOM 360 C CE1 . TYR A 1 48 ? 8.320 15.128 35.595 1.00 18.18 ? 48 TYR A CE1 1
+ATOM 361 C CE2 . TYR A 1 48 ? 6.645 15.934 34.090 1.00 14.47 ? 48 TYR A CE2 1
+ATOM 362 C CZ . TYR A 1 48 ? 7.696 15.075 34.380 1.00 19.29 ? 48 TYR A CZ 1
+ATOM 363 O OH . TYR A 1 48 ? 8.140 14.153 33.485 1.00 24.80 ? 48 TYR A OH 1
+ATOM 364 N N . LYS A 1 49 ? 3.982 17.931 39.925 1.00 16.42 ? 49 LYS A N 1
+ATOM 365 C CA . LYS A 1 49 ? 3.364 18.861 40.831 1.00 15.00 ? 49 LYS A CA 1
+ATOM 366 C C . LYS A 1 49 ? 4.104 19.180 42.050 1.00 13.42 ? 49 LYS A C 1
+ATOM 367 O O . LYS A 1 49 ? 4.267 20.348 42.435 1.00 13.74 ? 49 LYS A O 1
+ATOM 368 C CB . LYS A 1 49 ? 1.908 18.510 41.046 1.00 15.93 ? 49 LYS A CB 1
+ATOM 369 C CG . LYS A 1 49 ? 1.090 19.529 41.813 1.00 16.97 ? 49 LYS A CG 1
+ATOM 370 C CD . LYS A 1 49 ? -0.398 19.160 41.729 1.00 19.48 ? 49 LYS A CD 1
+ATOM 371 C CE . LYS A 1 49 ? -1.286 20.028 42.609 1.00 19.07 ? 49 LYS A CE 1
+ATOM 372 N NZ . LYS A 1 49 ? -2.719 19.704 42.427 1.00 27.63 ? 49 LYS A NZ 1
+ATOM 373 N N . THR A 1 50 ? 4.601 18.171 42.669 1.00 14.57 ? 50 THR A N 1
+ATOM 374 C CA . THR A 1 50 ? 5.311 18.450 43.876 1.00 17.70 ? 50 THR A CA 1
+ATOM 375 C C . THR A 1 50 ? 6.523 19.300 43.693 1.00 11.68 ? 50 THR A C 1
+ATOM 376 O O . THR A 1 50 ? 6.785 20.209 44.464 1.00 16.45 ? 50 THR A O 1
+ATOM 377 C CB . THR A 1 50 ? 5.591 17.214 44.729 1.00 26.35 ? 50 THR A CB 1
+ATOM 378 O OG1 . THR A 1 50 ? 6.316 16.290 43.956 1.00 57.82 ? 50 THR A OG1 1
+ATOM 379 C CG2 . THR A 1 50 ? 4.245 16.591 45.035 1.00 23.90 ? 50 THR A CG2 1
+ATOM 380 N N . ILE A 1 51 ? 7.262 19.003 42.642 1.00 18.53 ? 51 ILE A N 1
+ATOM 381 C CA . ILE A 1 51 ? 8.506 19.740 42.323 1.00 16.48 ? 51 ILE A CA 1
+ATOM 382 C C . ILE A 1 51 ? 8.216 21.169 41.901 1.00 13.07 ? 51 ILE A C 1
+ATOM 383 O O . ILE A 1 51 ? 8.884 22.111 42.361 1.00 15.13 ? 51 ILE A O 1
+ATOM 384 C CB . ILE A 1 51 ? 9.446 18.969 41.383 1.00 20.11 ? 51 ILE A CB 1
+ATOM 385 C CG1 . ILE A 1 51 ? 10.505 19.912 40.888 1.00 26.36 ? 51 ILE A CG1 1
+ATOM 386 C CG2 . ILE A 1 51 ? 8.688 18.514 40.190 1.00 35.78 ? 51 ILE A CG2 1
+ATOM 387 C CD1 . ILE A 1 51 ? 11.264 19.346 39.700 1.00 55.09 ? 51 ILE A CD1 1
+ATOM 388 N N . ILE A 1 52 ? 7.184 21.300 41.070 1.00 11.72 ? 52 ILE A N 1
+ATOM 389 C CA . ILE A 1 52 ? 6.769 22.627 40.624 1.00 12.01 ? 52 ILE A CA 1
+ATOM 390 C C . ILE A 1 52 ? 6.426 23.485 41.813 1.00 15.18 ? 52 ILE A C 1
+ATOM 391 O O . ILE A 1 52 ? 6.789 24.679 41.929 1.00 12.48 ? 52 ILE A O 1
+ATOM 392 C CB . ILE A 1 52 ? 5.600 22.541 39.663 1.00 11.51 ? 52 ILE A CB 1
+ATOM 393 C CG1 . ILE A 1 52 ? 6.068 21.833 38.385 1.00 13.21 ? 52 ILE A CG1 1
+ATOM 394 C CG2 . ILE A 1 52 ? 5.011 23.919 39.390 1.00 12.38 ? 52 ILE A CG2 1
+ATOM 395 C CD1 . ILE A 1 52 ? 4.983 21.493 37.389 1.00 13.05 ? 52 ILE A CD1 1
+ATOM 396 N N . LYS A 1 53 ? 5.658 22.893 42.738 1.00 14.61 ? 53 LYS A N 1
+ATOM 397 C CA . LYS A 1 53 ? 5.267 23.588 43.938 1.00 12.59 ? 53 LYS A CA 1
+ATOM 398 C C . LYS A 1 53 ? 6.424 23.902 44.792 1.00 10.72 ? 53 LYS A C 1
+ATOM 399 O O . LYS A 1 53 ? 6.554 24.993 45.313 1.00 18.21 ? 53 LYS A O 1
+ATOM 400 C CB . LYS A 1 53 ? 4.115 22.905 44.655 1.00 17.86 ? 53 LYS A CB 1
+ATOM 401 C CG . LYS A 1 53 ? 2.853 23.153 43.868 1.00 20.98 ? 53 LYS A CG 1
+ATOM 402 C CD . LYS A 1 53 ? 1.721 22.236 44.297 1.00 20.77 ? 53 LYS A CD 1
+ATOM 403 C CE . LYS A 1 53 ? 1.130 22.738 45.596 1.00 40.81 ? 53 LYS A CE 1
+ATOM 404 N NZ . LYS A 1 53 ? 0.540 24.090 45.430 1.00 44.27 ? 53 LYS A NZ 1
+ATOM 405 N N . LYS A 1 54 ? 7.320 22.955 44.939 1.00 17.38 ? 54 LYS A N 1
+ATOM 406 C CA . LYS A 1 54 ? 8.504 23.235 45.727 1.00 14.14 ? 54 LYS A CA 1
+ATOM 407 C C . LYS A 1 54 ? 9.338 24.420 45.210 1.00 16.17 ? 54 LYS A C 1
+ATOM 408 O O . LYS A 1 54 ? 9.739 25.330 45.939 1.00 16.60 ? 54 LYS A O 1
+ATOM 409 C CB . LYS A 1 54 ? 9.300 21.942 45.783 1.00 17.05 ? 54 LYS A CB 1
+ATOM 410 C CG . LYS A 1 54 ? 10.452 21.949 46.759 1.00 39.37 ? 54 LYS A CG 1
+ATOM 411 C CD . LYS A 1 54 ? 11.355 20.715 46.688 1.00 41.24 ? 54 LYS A CD 1
+ATOM 412 C CE . LYS A 1 54 ? 12.413 20.716 47.756 1.00 55.48 ? 54 LYS A CE 1
+ATOM 413 N NZ . LYS A 1 54 ? 13.712 20.157 47.327 1.00 57.57 ? 54 LYS A NZ 1
+ATOM 414 N N . VAL A 1 55 ? 9.603 24.434 43.919 1.00 17.21 ? 55 VAL A N 1
+ATOM 415 C CA . VAL A 1 55 ? 10.387 25.535 43.342 1.00 13.15 ? 55 VAL A CA 1
+ATOM 416 C C . VAL A 1 55 ? 9.695 26.874 43.477 1.00 14.36 ? 55 VAL A C 1
+ATOM 417 O O . VAL A 1 55 ? 10.341 27.890 43.728 1.00 17.81 ? 55 VAL A O 1
+ATOM 418 C CB . VAL A 1 55 ? 10.736 25.226 41.889 1.00 12.63 ? 55 VAL A CB 1
+ATOM 419 C CG1 . VAL A 1 55 ? 11.508 26.356 41.225 1.00 15.04 ? 55 VAL A CG1 1
+ATOM 420 C CG2 . VAL A 1 55 ? 11.611 23.990 41.842 1.00 15.93 ? 55 VAL A CG2 1
+ATOM 421 N N . GLY A 1 56 ? 8.366 26.903 43.272 1.00 16.78 ? 56 GLY A N 1
+ATOM 422 C CA . GLY A 1 56 ? 7.533 28.116 43.370 1.00 13.00 ? 56 GLY A CA 1
+ATOM 423 C C . GLY A 1 56 ? 7.687 28.719 44.730 1.00 16.47 ? 56 GLY A C 1
+ATOM 424 O O . GLY A 1 56 ? 8.012 29.896 44.915 1.00 17.78 ? 56 GLY A O 1
+ATOM 425 N N . GLU A 1 57 ? 7.490 27.838 45.676 1.00 16.69 ? 57 GLU A N 1
+ATOM 426 C CA . GLU A 1 57 ? 7.609 28.186 47.067 1.00 20.66 ? 57 GLU A CA 1
+ATOM 427 C C . GLU A 1 57 ? 9.025 28.698 47.354 1.00 23.72 ? 57 GLU A C 1
+ATOM 428 O O . GLU A 1 57 ? 9.231 29.732 47.948 1.00 26.10 ? 57 GLU A O 1
+ATOM 429 C CB . GLU A 1 57 ? 7.047 27.056 47.998 1.00 19.82 ? 57 GLU A CB 1
+ATOM 430 C CG . GLU A 1 57 ? 6.691 27.493 49.451 1.00 52.36 ? 57 GLU A CG 1
+ATOM 431 C CD . GLU A 1 57 ? 5.469 28.401 49.633 1.00 46.86 ? 57 GLU A CD 1
+ATOM 432 O OE1 . GLU A 1 57 ? 4.340 27.839 49.188 1.00 45.17 ? 57 GLU A OE1 1
+ATOM 433 O OE2 . GLU A 1 57 ? 5.537 29.543 50.132 1.00 52.70 ? 57 GLU A OE2 1
+ATOM 434 N N . LYS A 1 58 ? 10.036 28.006 46.889 1.00 20.58 ? 58 LYS A N 1
+ATOM 435 C CA . LYS A 1 58 ? 11.398 28.427 47.114 1.00 18.99 ? 58 LYS A CA 1
+ATOM 436 C C . LYS A 1 58 ? 11.742 29.796 46.523 1.00 23.19 ? 58 LYS A C 1
+ATOM 437 O O . LYS A 1 58 ? 12.430 30.641 47.108 1.00 27.18 ? 58 LYS A O 1
+ATOM 438 C CB . LYS A 1 58 ? 12.300 27.347 46.515 1.00 22.39 ? 58 LYS A CB 1
+ATOM 439 C CG . LYS A 1 58 ? 13.776 27.549 46.654 1.00 30.77 ? 58 LYS A CG 1
+ATOM 440 C CD . LYS A 1 58 ? 14.565 26.393 46.038 1.00 51.10 ? 58 LYS A CD 1
+ATOM 441 C CE . LYS A 1 58 ? 14.513 26.248 44.520 1.00 51.37 ? 58 LYS A CE 1
+ATOM 442 N NZ . LYS A 1 58 ? 15.191 25.016 44.033 1.00 31.64 ? 58 LYS A NZ 1
+ATOM 443 N N . LEU A 1 59 ? 11.271 30.056 45.334 1.00 20.90 ? 59 LEU A N 1
+ATOM 444 C CA . LEU A 1 59 ? 11.653 31.282 44.712 1.00 14.33 ? 59 LEU A CA 1
+ATOM 445 C C . LEU A 1 59 ? 10.642 32.371 44.851 1.00 21.26 ? 59 LEU A C 1
+ATOM 446 O O . LEU A 1 59 ? 10.856 33.444 44.324 1.00 24.39 ? 59 LEU A O 1
+ATOM 447 C CB . LEU A 1 59 ? 11.964 31.026 43.233 1.00 17.48 ? 59 LEU A CB 1
+ATOM 448 C CG . LEU A 1 59 ? 13.176 30.121 42.918 1.00 24.89 ? 59 LEU A CG 1
+ATOM 449 C CD1 . LEU A 1 59 ? 13.453 30.058 41.432 1.00 22.45 ? 59 LEU A CD1 1
+ATOM 450 C CD2 . LEU A 1 59 ? 14.444 30.602 43.554 1.00 23.85 ? 59 LEU A CD2 1
+ATOM 451 N N . CYS A 1 60 ? 9.533 32.068 45.502 1.00 19.16 ? 60 CYS A N 1
+ATOM 452 C CA . CYS A 1 60 ? 8.469 33.033 45.707 1.00 21.42 ? 60 CYS A CA 1
+ATOM 453 C C . CYS A 1 60 ? 7.756 33.505 44.465 1.00 17.26 ? 60 CYS A C 1
+ATOM 454 O O . CYS A 1 60 ? 7.479 34.719 44.234 1.00 19.78 ? 60 CYS A O 1
+ATOM 455 C CB . CYS A 1 60 ? 8.933 34.184 46.601 1.00 25.86 ? 60 CYS A CB 1
+ATOM 456 S SG . CYS A 1 60 ? 7.490 35.049 47.297 1.00 22.06 ? 60 CYS A SG 1
+ATOM 457 N N . VAL A 1 61 ? 7.444 32.496 43.684 1.00 13.97 ? 61 VAL A N 1
+ATOM 458 C CA . VAL A 1 61 ? 6.708 32.668 42.455 1.00 18.87 ? 61 VAL A CA 1
+ATOM 459 C C . VAL A 1 61 ? 5.568 31.628 42.380 1.00 15.39 ? 61 VAL A C 1
+ATOM 460 O O . VAL A 1 61 ? 5.703 30.497 42.848 1.00 16.29 ? 61 VAL A O 1
+ATOM 461 C CB . VAL A 1 61 ? 7.659 32.748 41.221 1.00 23.93 ? 61 VAL A CB 1
+ATOM 462 C CG1 . VAL A 1 61 ? 8.238 31.400 40.949 1.00 24.80 ? 61 VAL A CG1 1
+ATOM 463 C CG2 . VAL A 1 61 ? 6.962 33.157 39.960 1.00 28.33 ? 61 VAL A CG2 1
+ATOM 464 N N . GLU A 1 62 ? 4.418 31.982 41.827 1.00 17.43 ? 62 GLU A N 1
+ATOM 465 C CA . GLU A 1 62 ? 3.305 31.046 41.756 1.00 11.87 ? 62 GLU A CA 1
+ATOM 466 C C . GLU A 1 62 ? 3.625 29.830 40.933 1.00 14.44 ? 62 GLU A C 1
+ATOM 467 O O . GLU A 1 62 ? 3.986 29.910 39.757 1.00 14.61 ? 62 GLU A O 1
+ATOM 468 C CB . GLU A 1 62 ? 2.098 31.729 41.129 1.00 17.44 ? 62 GLU A CB 1
+ATOM 469 C CG . GLU A 1 62 ? 1.553 32.908 41.992 1.00 26.99 ? 62 GLU A CG 1
+ATOM 470 C CD . GLU A 1 62 ? 0.275 33.516 41.492 1.00 21.09 ? 62 GLU A CD 1
+ATOM 471 O OE1 . GLU A 1 62 ? 0.374 33.981 40.287 1.00 30.35 ? 62 GLU A OE1 1
+ATOM 472 O OE2 . GLU A 1 62 ? -0.732 33.579 42.155 1.00 28.43 ? 62 GLU A OE2 1
+ATOM 473 N N . PRO A 1 63 ? 3.375 28.684 41.522 1.00 15.35 ? 63 PRO A N 1
+ATOM 474 C CA . PRO A 1 63 ? 3.594 27.423 40.864 1.00 14.60 ? 63 PRO A CA 1
+ATOM 475 C C . PRO A 1 63 ? 2.756 27.314 39.640 1.00 14.57 ? 63 PRO A C 1
+ATOM 476 O O . PRO A 1 63 ? 3.158 26.704 38.648 1.00 13.94 ? 63 PRO A O 1
+ATOM 477 C CB . PRO A 1 63 ? 3.225 26.393 41.918 1.00 10.72 ? 63 PRO A CB 1
+ATOM 478 C CG . PRO A 1 63 ? 3.452 27.020 43.251 1.00 13.24 ? 63 PRO A CG 1
+ATOM 479 C CD . PRO A 1 63 ? 3.151 28.483 42.979 1.00 15.37 ? 63 PRO A CD 1
+ATOM 480 N N . ALA A 1 64 ? 1.591 27.957 39.658 1.00 11.74 ? 64 ALA A N 1
+ATOM 481 C CA . ALA A 1 64 ? 0.741 27.910 38.511 1.00 11.74 ? 64 ALA A CA 1
+ATOM 482 C C . ALA A 1 64 ? 1.401 28.588 37.318 1.00 13.55 ? 64 ALA A C 1
+ATOM 483 O O . ALA A 1 64 ? 1.101 28.189 36.189 1.00 11.58 ? 64 ALA A O 1
+ATOM 484 C CB . ALA A 1 64 ? -0.569 28.595 38.848 1.00 17.76 ? 64 ALA A CB 1
+ATOM 485 N N . VAL A 1 65 ? 2.232 29.617 37.539 1.00 14.23 ? 65 VAL A N 1
+ATOM 486 C CA . VAL A 1 65 ? 2.954 30.322 36.456 1.00 11.78 ? 65 VAL A CA 1
+ATOM 487 C C . VAL A 1 65 ? 3.979 29.339 35.885 1.00 10.31 ? 65 VAL A C 1
+ATOM 488 O O . VAL A 1 65 ? 4.087 29.148 34.691 1.00 12.12 ? 65 VAL A O 1
+ATOM 489 C CB . VAL A 1 65 ? 3.630 31.578 36.974 1.00 13.01 ? 65 VAL A CB 1
+ATOM 490 C CG1 . VAL A 1 65 ? 4.529 32.161 35.891 1.00 18.11 ? 65 VAL A CG1 1
+ATOM 491 C CG2 . VAL A 1 65 ? 2.554 32.604 37.278 1.00 18.04 ? 65 VAL A CG2 1
+ATOM 492 N N . ILE A 1 66 ? 4.685 28.653 36.730 1.00 10.99 ? 66 ILE A N 1
+ATOM 493 C CA . ILE A 1 66 ? 5.657 27.644 36.260 1.00 16.33 ? 66 ILE A CA 1
+ATOM 494 C C . ILE A 1 66 ? 4.946 26.613 35.421 1.00 13.30 ? 66 ILE A C 1
+ATOM 495 O O . ILE A 1 66 ? 5.364 26.237 34.318 1.00 10.61 ? 66 ILE A O 1
+ATOM 496 C CB . ILE A 1 66 ? 6.422 27.011 37.429 1.00 11.43 ? 66 ILE A CB 1
+ATOM 497 C CG1 . ILE A 1 66 ? 7.103 28.039 38.242 1.00 10.19 ? 66 ILE A CG1 1
+ATOM 498 C CG2 . ILE A 1 66 ? 7.396 25.913 37.005 1.00 13.05 ? 66 ILE A CG2 1
+ATOM 499 C CD1 . ILE A 1 66 ? 7.585 27.537 39.573 1.00 14.92 ? 66 ILE A CD1 1
+ATOM 500 N N . ALA A 1 67 ? 3.793 26.118 35.906 1.00 10.50 ? 67 ALA A N 1
+ATOM 501 C CA . ALA A 1 67 ? 3.021 25.114 35.193 1.00 10.57 ? 67 ALA A CA 1
+ATOM 502 C C . ALA A 1 67 ? 2.510 25.638 33.910 1.00 7.43 ? 67 ALA A C 1
+ATOM 503 O O . ALA A 1 67 ? 2.528 24.925 32.915 1.00 9.18 ? 67 ALA A O 1
+ATOM 504 C CB . ALA A 1 67 ? 1.918 24.512 36.036 1.00 13.43 ? 67 ALA A CB 1
+ATOM 505 N N . GLY A 1 68 ? 2.090 26.894 33.859 1.00 6.30 ? 68 GLY A N 1
+ATOM 506 C CA . GLY A 1 68 ? 1.615 27.410 32.628 1.00 5.66 ? 68 GLY A CA 1
+ATOM 507 C C . GLY A 1 68 ? 2.733 27.469 31.589 1.00 6.74 ? 68 GLY A C 1
+ATOM 508 O O . GLY A 1 68 ? 2.477 27.236 30.398 1.00 10.41 ? 68 GLY A O 1
+ATOM 509 N N . ILE A 1 69 ? 3.937 27.837 32.038 1.00 8.38 ? 69 ILE A N 1
+ATOM 510 C CA . ILE A 1 69 ? 5.148 27.911 31.161 1.00 7.39 ? 69 ILE A CA 1
+ATOM 511 C C . ILE A 1 69 ? 5.447 26.500 30.677 1.00 5.28 ? 69 ILE A C 1
+ATOM 512 O O . ILE A 1 69 ? 5.618 26.278 29.472 1.00 10.91 ? 69 ILE A O 1
+ATOM 513 C CB . ILE A 1 69 ? 6.370 28.533 31.827 1.00 11.24 ? 69 ILE A CB 1
+ATOM 514 C CG1 . ILE A 1 69 ? 6.181 30.048 31.895 1.00 9.48 ? 69 ILE A CG1 1
+ATOM 515 C CG2 . ILE A 1 69 ? 7.597 28.356 30.907 1.00 14.01 ? 69 ILE A CG2 1
+ATOM 516 C CD1 . ILE A 1 69 ? 7.090 30.731 32.866 1.00 13.93 ? 69 ILE A CD1 1
+ATOM 517 N N . ILE A 1 70 ? 5.458 25.544 31.563 1.00 8.78 ? 70 ILE A N 1
+ATOM 518 C CA . ILE A 1 70 ? 5.684 24.130 31.177 1.00 6.27 ? 70 ILE A CA 1
+ATOM 519 C C . ILE A 1 70 ? 4.690 23.624 30.177 1.00 11.62 ? 70 ILE A C 1
+ATOM 520 O O . ILE A 1 70 ? 5.042 22.918 29.257 1.00 10.82 ? 70 ILE A O 1
+ATOM 521 C CB . ILE A 1 70 ? 5.805 23.205 32.375 1.00 8.21 ? 70 ILE A CB 1
+ATOM 522 C CG1 . ILE A 1 70 ? 6.978 23.593 33.262 1.00 11.32 ? 70 ILE A CG1 1
+ATOM 523 C CG2 . ILE A 1 70 ? 5.777 21.733 31.932 1.00 9.80 ? 70 ILE A CG2 1
+ATOM 524 C CD1 . ILE A 1 70 ? 7.115 22.807 34.538 1.00 15.42 ? 70 ILE A CD1 1
+ATOM 525 N N . SER A 1 71 ? 3.407 23.945 30.329 1.00 10.69 ? 71 SER A N 1
+ATOM 526 C CA . SER A 1 71 ? 2.432 23.486 29.402 1.00 6.95 ? 71 SER A CA 1
+ATOM 527 C C . SER A 1 71 ? 2.712 24.071 28.032 1.00 9.20 ? 71 SER A C 1
+ATOM 528 O O . SER A 1 71 ? 2.692 23.401 26.990 1.00 8.84 ? 71 SER A O 1
+ATOM 529 C CB . SER A 1 71 ? 0.968 23.737 29.908 1.00 8.74 ? 71 SER A CB 1
+ATOM 530 O OG . SER A 1 71 ? 0.073 23.592 28.822 1.00 8.57 ? 71 SER A OG 1
+ATOM 531 N N . ARG A 1 72 ? 2.957 25.402 27.992 1.00 6.70 ? 72 ARG A N 1
+ATOM 532 C CA . ARG A 1 72 ? 3.209 26.030 26.746 1.00 6.19 ? 72 ARG A CA 1
+ATOM 533 C C . ARG A 1 72 ? 4.509 25.565 26.085 1.00 6.85 ? 72 ARG A C 1
+ATOM 534 O O . ARG A 1 72 ? 4.506 25.383 24.877 1.00 11.52 ? 72 ARG A O 1
+ATOM 535 C CB . ARG A 1 72 ? 3.267 27.535 27.039 1.00 7.06 ? 72 ARG A CB 1
+ATOM 536 C CG . ARG A 1 72 ? 3.745 28.440 25.909 1.00 12.99 ? 72 ARG A CG 1
+ATOM 537 C CD . ARG A 1 72 ? 2.868 28.352 24.708 1.00 15.27 ? 72 ARG A CD 1
+ATOM 538 N NE . ARG A 1 72 ? 3.415 29.210 23.657 1.00 17.09 ? 72 ARG A NE 1
+ATOM 539 C CZ . ARG A 1 72 ? 2.797 30.202 23.059 1.00 16.83 ? 72 ARG A CZ 1
+ATOM 540 N NH1 . ARG A 1 72 ? 1.546 30.557 23.353 1.00 12.21 ? 72 ARG A NH1 1
+ATOM 541 N NH2 . ARG A 1 72 ? 3.450 30.888 22.120 1.00 17.64 ? 72 ARG A NH2 1
+ATOM 542 N N . GLU A 1 73 ? 5.567 25.447 26.867 1.00 8.69 ? 73 GLU A N 1
+ATOM 543 C CA . GLU A 1 73 ? 6.885 25.112 26.309 1.00 10.28 ? 73 GLU A CA 1
+ATOM 544 C C . GLU A 1 73 ? 7.066 23.683 25.835 1.00 13.18 ? 73 GLU A C 1
+ATOM 545 O O . GLU A 1 73 ? 7.704 23.431 24.773 1.00 14.55 ? 73 GLU A O 1
+ATOM 546 C CB . GLU A 1 73 ? 7.965 25.404 27.326 1.00 5.86 ? 73 GLU A CB 1
+ATOM 547 C CG . GLU A 1 73 ? 8.239 26.894 27.488 1.00 8.63 ? 73 GLU A CG 1
+ATOM 548 C CD . GLU A 1 73 ? 8.834 27.567 26.295 1.00 14.17 ? 73 GLU A CD 1
+ATOM 549 O OE1 . GLU A 1 73 ? 9.336 27.022 25.323 1.00 13.50 ? 73 GLU A OE1 1
+ATOM 550 O OE2 . GLU A 1 73 ? 8.676 28.848 26.350 1.00 14.39 ? 73 GLU A OE2 1
+ATOM 551 N N . SER A 1 74 ? 6.566 22.748 26.649 1.00 8.85 ? 74 SER A N 1
+ATOM 552 C CA . SER A 1 74 ? 6.753 21.325 26.305 1.00 11.62 ? 74 SER A CA 1
+ATOM 553 C C . SER A 1 74 ? 5.604 20.372 26.512 1.00 11.11 ? 74 SER A C 1
+ATOM 554 O O . SER A 1 74 ? 5.780 19.130 26.424 1.00 11.64 ? 74 SER A O 1
+ATOM 555 C CB . SER A 1 74 ? 7.858 20.813 27.136 1.00 10.58 ? 74 SER A CB 1
+ATOM 556 O OG . SER A 1 74 ? 7.512 20.869 28.482 1.00 11.37 ? 74 SER A OG 1
+ATOM 557 N N . HIS A 1 75 ? 4.449 20.916 26.886 1.00 12.79 ? 75 HIS A N 1
+ATOM 558 C CA . HIS A 1 75 ? 3.284 20.061 27.176 1.00 14.97 ? 75 HIS A CA 1
+ATOM 559 C C . HIS A 1 75 ? 3.638 19.091 28.236 1.00 14.49 ? 75 HIS A C 1
+ATOM 560 O O . HIS A 1 75 ? 3.361 17.913 28.176 1.00 16.79 ? 75 HIS A O 1
+ATOM 561 C CB . HIS A 1 75 ? 2.639 19.390 25.984 1.00 12.24 ? 75 HIS A CB 1
+ATOM 562 C CG . HIS A 1 75 ? 1.897 20.270 25.054 1.00 12.11 ? 75 HIS A CG 1
+ATOM 563 N ND1 . HIS A 1 75 ? 0.794 21.004 25.425 1.00 11.27 ? 75 HIS A ND1 1
+ATOM 564 C CD2 . HIS A 1 75 ? 2.081 20.466 23.749 1.00 14.79 ? 75 HIS A CD2 1
+ATOM 565 C CE1 . HIS A 1 75 ? 0.357 21.624 24.370 1.00 13.29 ? 75 HIS A CE1 1
+ATOM 566 N NE2 . HIS A 1 75 ? 1.131 21.345 23.332 1.00 14.02 ? 75 HIS A NE2 1
+ATOM 567 N N . ALA A 1 76 ? 4.332 19.594 29.216 1.00 11.41 ? 76 ALA A N 1
+ATOM 568 C CA . ALA A 1 76 ? 4.766 18.808 30.321 1.00 12.81 ? 76 ALA A CA 1
+ATOM 569 C C . ALA A 1 76 ? 5.599 17.593 29.919 1.00 17.78 ? 76 ALA A C 1
+ATOM 570 O O . ALA A 1 76 ? 5.504 16.530 30.499 1.00 17.62 ? 76 ALA A O 1
+ATOM 571 C CB . ALA A 1 76 ? 3.562 18.392 31.180 1.00 16.40 ? 76 ALA A CB 1
+ATOM 572 N N . GLY A 1 77 ? 6.486 17.764 28.952 1.00 16.47 ? 77 GLY A N 1
+ATOM 573 C CA . GLY A 1 77 ? 7.402 16.690 28.523 1.00 15.72 ? 77 GLY A CA 1
+ATOM 574 C C . GLY A 1 77 ? 6.948 15.889 27.357 1.00 20.63 ? 77 GLY A C 1
+ATOM 575 O O . GLY A 1 77 ? 7.704 15.205 26.674 1.00 15.75 ? 77 GLY A O 1
+ATOM 576 N N . LYS A 1 78 ? 5.673 15.973 27.082 1.00 14.11 ? 78 LYS A N 1
+ATOM 577 C CA . LYS A 1 78 ? 5.117 15.176 26.059 1.00 14.23 ? 78 LYS A CA 1
+ATOM 578 C C . LYS A 1 78 ? 5.773 15.295 24.725 1.00 18.08 ? 78 LYS A C 1
+ATOM 579 O O . LYS A 1 78 ? 5.831 14.322 23.993 1.00 20.73 ? 78 LYS A O 1
+ATOM 580 C CB . LYS A 1 78 ? 3.617 15.418 25.936 1.00 19.29 ? 78 LYS A CB 1
+ATOM 581 C CG . LYS A 1 78 ? 2.803 14.462 26.775 1.00 44.28 ? 78 LYS A CG 1
+ATOM 582 C CD . LYS A 1 78 ? 2.180 15.079 27.997 1.00 46.08 ? 78 LYS A CD 1
+ATOM 583 C CE . LYS A 1 78 ? 1.220 16.228 27.715 1.00 43.25 ? 78 LYS A CE 1
+ATOM 584 N NZ . LYS A 1 78 ? -0.138 15.870 27.316 1.00 35.23 ? 78 LYS A NZ 1
+ATOM 585 N N . VAL A 1 79 ? 6.160 16.498 24.356 1.00 13.95 ? 79 VAL A N 1
+ATOM 586 C CA . VAL A 1 79 ? 6.735 16.698 23.056 1.00 13.86 ? 79 VAL A CA 1
+ATOM 587 C C . VAL A 1 79 ? 8.247 16.765 23.015 1.00 13.65 ? 79 VAL A C 1
+ATOM 588 O O . VAL A 1 79 ? 8.761 17.343 22.059 1.00 23.33 ? 79 VAL A O 1
+ATOM 589 C CB . VAL A 1 79 ? 6.199 17.908 22.314 1.00 20.74 ? 79 VAL A CB 1
+ATOM 590 C CG1 . VAL A 1 79 ? 4.725 17.761 22.075 1.00 20.20 ? 79 VAL A CG1 1
+ATOM 591 C CG2 . VAL A 1 79 ? 6.387 19.176 23.102 1.00 22.08 ? 79 VAL A CG2 1
+ATOM 592 N N . LEU A 1 80 ? 8.897 16.230 24.000 1.00 12.65 ? 80 LEU A N 1
+ATOM 593 C CA . LEU A 1 80 ? 10.343 16.244 24.096 1.00 9.96 ? 80 LEU A CA 1
+ATOM 594 C C . LEU A 1 80 ? 10.967 14.913 23.810 1.00 14.87 ? 80 LEU A C 1
+ATOM 595 O O . LEU A 1 80 ? 10.309 13.915 23.997 1.00 14.70 ? 80 LEU A O 1
+ATOM 596 C CB . LEU A 1 80 ? 10.783 16.629 25.486 1.00 10.21 ? 80 LEU A CB 1
+ATOM 597 C CG . LEU A 1 80 ? 10.319 18.029 25.906 1.00 10.77 ? 80 LEU A CG 1
+ATOM 598 C CD1 . LEU A 1 80 ? 10.909 18.378 27.225 1.00 12.09 ? 80 LEU A CD1 1
+ATOM 599 C CD2 . LEU A 1 80 ? 10.505 19.137 24.895 1.00 13.87 ? 80 LEU A CD2 1
+ATOM 600 N N . LYS A 1 81 ? 12.262 14.928 23.408 1.00 13.28 ? 81 LYS A N 1
+ATOM 601 C CA . LYS A 1 81 ? 13.027 13.706 23.133 1.00 11.13 ? 81 LYS A CA 1
+ATOM 602 C C . LYS A 1 81 ? 14.243 13.788 23.997 1.00 10.84 ? 81 LYS A C 1
+ATOM 603 O O . LYS A 1 81 ? 15.151 14.613 23.808 1.00 13.04 ? 81 LYS A O 1
+ATOM 604 C CB . LYS A 1 81 ? 13.391 13.582 21.664 1.00 9.34 ? 81 LYS A CB 1
+ATOM 605 C CG . LYS A 1 81 ? 12.239 13.359 20.724 1.00 13.58 ? 81 LYS A CG 1
+ATOM 606 C CD . LYS A 1 81 ? 11.484 12.041 20.909 1.00 14.19 ? 81 LYS A CD 1
+ATOM 607 C CE . LYS A 1 81 ? 10.593 11.694 19.753 1.00 11.66 ? 81 LYS A CE 1
+ATOM 608 N NZ . LYS A 1 81 ? 11.345 11.044 18.668 1.00 14.39 ? 81 LYS A NZ 1
+ATOM 609 N N . ASN A 1 82 ? 14.221 13.007 25.024 1.00 10.96 ? 82 ASN A N 1
+ATOM 610 C CA . ASN A 1 82 ? 15.285 13.010 25.973 1.00 12.78 ? 82 ASN A CA 1
+ATOM 611 C C . ASN A 1 82 ? 15.523 14.418 26.481 1.00 18.27 ? 82 ASN A C 1
+ATOM 612 O O . ASN A 1 82 ? 16.661 14.851 26.724 1.00 18.66 ? 82 ASN A O 1
+ATOM 613 C CB . ASN A 1 82 ? 16.604 12.400 25.431 1.00 31.40 ? 82 ASN A CB 1
+ATOM 614 C CG . ASN A 1 82 ? 16.639 10.869 25.448 1.00 26.22 ? 82 ASN A CG 1
+ATOM 615 O OD1 . ASN A 1 82 ? 17.456 10.251 24.730 1.00 43.05 ? 82 ASN A OD1 1
+ATOM 616 N ND2 . ASN A 1 82 ? 15.738 10.260 26.236 1.00 41.48 ? 82 ASN A ND2 1
+ATOM 617 N N . GLY A 1 83 ? 14.433 15.139 26.622 1.00 16.29 ? 83 GLY A N 1
+ATOM 618 C CA . GLY A 1 83 ? 14.493 16.498 27.141 1.00 14.22 ? 83 GLY A CA 1
+ATOM 619 C C . GLY A 1 83 ? 14.704 17.616 26.176 1.00 14.99 ? 83 GLY A C 1
+ATOM 620 O O . GLY A 1 83 ? 14.593 18.792 26.541 1.00 16.57 ? 83 GLY A O 1
+ATOM 621 N N . TRP A 1 84 ? 14.963 17.300 24.928 1.00 12.57 ? 84 TRP A N 1
+ATOM 622 C CA . TRP A 1 84 ? 15.188 18.319 23.913 1.00 12.71 ? 84 TRP A CA 1
+ATOM 623 C C . TRP A 1 84 ? 13.989 18.606 23.087 1.00 9.78 ? 84 TRP A C 1
+ATOM 624 O O . TRP A 1 84 ? 13.243 17.721 22.704 1.00 12.50 ? 84 TRP A O 1
+ATOM 625 C CB . TRP A 1 84 ? 16.320 17.860 22.899 1.00 10.50 ? 84 TRP A CB 1
+ATOM 626 C CG . TRP A 1 84 ? 17.648 17.743 23.592 1.00 11.25 ? 84 TRP A CG 1
+ATOM 627 C CD1 . TRP A 1 84 ? 18.213 16.583 24.048 1.00 18.76 ? 84 TRP A CD1 1
+ATOM 628 C CD2 . TRP A 1 84 ? 18.498 18.808 24.025 1.00 12.16 ? 84 TRP A CD2 1
+ATOM 629 N NE1 . TRP A 1 84 ? 19.362 16.867 24.740 1.00 19.14 ? 84 TRP A NE1 1
+ATOM 630 C CE2 . TRP A 1 84 ? 19.544 18.240 24.730 1.00 31.45 ? 84 TRP A CE2 1
+ATOM 631 C CE3 . TRP A 1 84 ? 18.456 20.198 23.874 1.00 13.69 ? 84 TRP A CE3 1
+ATOM 632 C CZ2 . TRP A 1 84 ? 20.560 19.034 25.247 1.00 19.98 ? 84 TRP A CZ2 1
+ATOM 633 C CZ3 . TRP A 1 84 ? 19.445 20.971 24.401 1.00 15.88 ? 84 TRP A CZ3 1
+ATOM 634 C CH2 . TRP A 1 84 ? 20.473 20.386 25.100 1.00 18.02 ? 84 TRP A CH2 1
+ATOM 635 N N . GLY A 1 85 ? 13.836 19.872 22.735 1.00 10.95 ? 85 GLY A N 1
+ATOM 636 C CA . GLY A 1 85 ? 12.779 20.290 21.886 1.00 9.68 ? 85 GLY A CA 1
+ATOM 637 C C . GLY A 1 85 ? 13.105 19.941 20.480 1.00 12.14 ? 85 GLY A C 1
+ATOM 638 O O . GLY A 1 85 ? 14.205 19.468 20.216 1.00 14.27 ? 85 GLY A O 1
+ATOM 639 N N . ASP A 1 86 ? 12.156 20.136 19.617 1.00 10.04 ? 86 ASP A N 1
+ATOM 640 C CA . ASP A 1 86 ? 12.307 19.718 18.252 1.00 16.91 ? 86 ASP A CA 1
+ATOM 641 C C . ASP A 1 86 ? 13.480 20.222 17.424 1.00 14.23 ? 86 ASP A C 1
+ATOM 642 O O . ASP A 1 86 ? 13.848 19.580 16.461 1.00 20.44 ? 86 ASP A O 1
+ATOM 643 C CB . ASP A 1 86 ? 11.067 19.862 17.399 1.00 27.71 ? 86 ASP A CB 1
+ATOM 644 C CG . ASP A 1 86 ? 9.771 19.338 17.936 1.00 38.32 ? 86 ASP A CG 1
+ATOM 645 O OD1 . ASP A 1 86 ? 9.629 18.444 18.763 1.00 46.48 ? 86 ASP A OD1 1
+ATOM 646 O OD2 . ASP A 1 86 ? 8.797 19.932 17.316 1.00 41.85 ? 86 ASP A OD2 1
+ATOM 647 N N . ARG A 1 87 ? 13.994 21.380 17.745 1.00 16.66 ? 87 ARG A N 1
+ATOM 648 C CA . ARG A 1 87 ? 15.124 21.990 17.067 1.00 21.43 ? 87 ARG A CA 1
+ATOM 649 C C . ARG A 1 87 ? 16.422 21.766 17.789 1.00 21.87 ? 87 ARG A C 1
+ATOM 650 O O . ARG A 1 87 ? 17.471 22.236 17.372 1.00 22.03 ? 87 ARG A O 1
+ATOM 651 C CB . ARG A 1 87 ? 14.922 23.480 16.833 1.00 24.15 ? 87 ARG A CB 1
+ATOM 652 C CG . ARG A 1 87 ? 14.311 23.760 15.519 1.00 32.60 ? 87 ARG A CG 1
+ATOM 653 C CD . ARG A 1 87 ? 12.815 23.698 15.600 1.00 42.02 ? 87 ARG A CD 1
+ATOM 654 N NE . ARG A 1 87 ? 12.249 24.743 14.780 1.00 67.89 ? 87 ARG A NE 1
+ATOM 655 C CZ . ARG A 1 87 ? 12.237 24.775 13.442 1.00 73.25 ? 87 ARG A CZ 1
+ATOM 656 N NH1 . ARG A 1 87 ? 12.758 23.802 12.665 1.00 72.54 ? 87 ARG A NH1 1
+ATOM 657 N NH2 . ARG A 1 87 ? 11.669 25.841 12.854 1.00 72.55 ? 87 ARG A NH2 1
+ATOM 658 N N . GLY A 1 88 ? 16.367 21.037 18.886 1.00 14.58 ? 88 GLY A N 1
+ATOM 659 C CA . GLY A 1 88 ? 17.550 20.746 19.607 1.00 13.18 ? 88 GLY A CA 1
+ATOM 660 C C . GLY A 1 88 ? 18.144 21.875 20.375 1.00 15.70 ? 88 GLY A C 1
+ATOM 661 O O . GLY A 1 88 ? 19.239 21.682 20.925 1.00 21.00 ? 88 GLY A O 1
+ATOM 662 N N . ASN A 1 89 ? 17.452 23.010 20.439 1.00 12.90 ? 89 ASN A N 1
+ATOM 663 C CA . ASN A 1 89 ? 17.932 24.118 21.186 1.00 7.58 ? 89 ASN A CA 1
+ATOM 664 C C . ASN A 1 89 ? 17.414 24.214 22.586 1.00 14.27 ? 89 ASN A C 1
+ATOM 665 O O . ASN A 1 89 ? 18.118 24.549 23.509 1.00 13.38 ? 89 ASN A O 1
+ATOM 666 C CB . ASN A 1 89 ? 17.666 25.419 20.491 1.00 10.78 ? 89 ASN A CB 1
+ATOM 667 C CG . ASN A 1 89 ? 18.490 25.417 19.241 1.00 18.94 ? 89 ASN A CG 1
+ATOM 668 O OD1 . ASN A 1 89 ? 19.676 25.094 19.257 1.00 23.93 ? 89 ASN A OD1 1
+ATOM 669 N ND2 . ASN A 1 89 ? 17.828 25.644 18.175 1.00 20.07 ? 89 ASN A ND2 1
+ATOM 670 N N . GLY A 1 90 ? 16.153 23.911 22.814 1.00 12.30 ? 90 GLY A N 1
+ATOM 671 C CA . GLY A 1 90 ? 15.603 24.006 24.184 1.00 9.77 ? 90 GLY A CA 1
+ATOM 672 C C . GLY A 1 90 ? 15.682 22.729 24.945 1.00 9.02 ? 90 GLY A C 1
+ATOM 673 O O . GLY A 1 90 ? 15.443 21.610 24.446 1.00 12.83 ? 90 GLY A O 1
+ATOM 674 N N . PHE A 1 91 ? 16.025 22.858 26.173 1.00 10.91 ? 91 PHE A N 1
+ATOM 675 C CA . PHE A 1 91 ? 16.157 21.714 27.031 1.00 11.95 ? 91 PHE A CA 1
+ATOM 676 C C . PHE A 1 91 ? 15.241 21.740 28.257 1.00 14.52 ? 91 PHE A C 1
+ATOM 677 O O . PHE A 1 91 ? 15.127 22.777 28.939 1.00 12.45 ? 91 PHE A O 1
+ATOM 678 C CB . PHE A 1 91 ? 17.585 21.753 27.600 1.00 12.98 ? 91 PHE A CB 1
+ATOM 679 C CG . PHE A 1 91 ? 17.881 20.600 28.525 1.00 11.72 ? 91 PHE A CG 1
+ATOM 680 C CD1 . PHE A 1 91 ? 18.155 19.333 28.011 1.00 20.79 ? 91 PHE A CD1 1
+ATOM 681 C CD2 . PHE A 1 91 ? 17.936 20.778 29.896 1.00 15.66 ? 91 PHE A CD2 1
+ATOM 682 C CE1 . PHE A 1 91 ? 18.424 18.272 28.860 1.00 14.40 ? 91 PHE A CE1 1
+ATOM 683 C CE2 . PHE A 1 91 ? 18.217 19.746 30.781 1.00 17.63 ? 91 PHE A CE2 1
+ATOM 684 C CZ . PHE A 1 91 ? 18.459 18.488 30.228 1.00 14.95 ? 91 PHE A CZ 1
+ATOM 685 N N . GLY A 1 92 ? 14.603 20.610 28.570 1.00 9.63 ? 92 GLY A N 1
+ATOM 686 C CA . GLY A 1 92 ? 13.778 20.508 29.769 1.00 13.02 ? 92 GLY A CA 1
+ATOM 687 C C . GLY A 1 92 ? 12.328 20.900 29.612 1.00 8.46 ? 92 GLY A C 1
+ATOM 688 O O . GLY A 1 92 ? 11.879 21.443 28.595 1.00 9.68 ? 92 GLY A O 1
+ATOM 689 N N . LEU A 1 93 ? 11.584 20.583 30.686 1.00 10.76 ? 93 LEU A N 1
+ATOM 690 C CA . LEU A 1 93 ? 10.156 20.914 30.742 1.00 9.47 ? 93 LEU A CA 1
+ATOM 691 C C . LEU A 1 93 ? 9.916 22.394 30.434 1.00 6.82 ? 93 LEU A C 1
+ATOM 692 O O . LEU A 1 93 ? 8.922 22.730 29.772 1.00 10.78 ? 93 LEU A O 1
+ATOM 693 C CB . LEU A 1 93 ? 9.719 20.662 32.193 1.00 8.78 ? 93 LEU A CB 1
+ATOM 694 C CG . LEU A 1 93 ? 9.621 19.173 32.595 1.00 10.44 ? 93 LEU A CG 1
+ATOM 695 C CD1 . LEU A 1 93 ? 9.413 19.089 34.091 1.00 10.42 ? 93 LEU A CD1 1
+ATOM 696 C CD2 . LEU A 1 93 ? 8.501 18.493 31.857 1.00 14.25 ? 93 LEU A CD2 1
+ATOM 697 N N . MET A 1 94 ? 10.823 23.265 30.858 1.00 7.31 ? 94 MET A N 1
+ATOM 698 C CA . MET A 1 94 ? 10.748 24.732 30.676 1.00 7.83 ? 94 MET A CA 1
+ATOM 699 C C . MET A 1 94 ? 11.475 25.290 29.458 1.00 11.39 ? 94 MET A C 1
+ATOM 700 O O . MET A 1 94 ? 11.391 26.492 29.147 1.00 13.53 ? 94 MET A O 1
+ATOM 701 C CB . MET A 1 94 ? 11.110 25.519 31.917 1.00 10.25 ? 94 MET A CB 1
+ATOM 702 C CG . MET A 1 94 ? 10.228 25.204 33.136 1.00 10.78 ? 94 MET A CG 1
+ATOM 703 S SD . MET A 1 94 ? 10.734 26.135 34.565 1.00 12.37 ? 94 MET A SD 1
+ATOM 704 C CE . MET A 1 94 ? 9.977 27.710 34.164 1.00 14.31 ? 94 MET A CE 1
+ATOM 705 N N . GLN A 1 95 ? 12.138 24.385 28.759 1.00 9.52 ? 95 GLN A N 1
+ATOM 706 C CA . GLN A 1 95 ? 12.851 24.740 27.540 1.00 7.46 ? 95 GLN A CA 1
+ATOM 707 C C . GLN A 1 95 ? 13.842 25.899 27.633 1.00 10.76 ? 95 GLN A C 1
+ATOM 708 O O . GLN A 1 95 ? 13.707 26.884 26.943 1.00 13.65 ? 95 GLN A O 1
+ATOM 709 C CB . GLN A 1 95 ? 11.876 24.942 26.396 1.00 10.32 ? 95 GLN A CB 1
+ATOM 710 C CG . GLN A 1 95 ? 11.162 23.656 25.996 1.00 8.74 ? 95 GLN A CG 1
+ATOM 711 C CD . GLN A 1 95 ? 12.106 22.713 25.298 1.00 10.53 ? 95 GLN A CD 1
+ATOM 712 O OE1 . GLN A 1 95 ? 12.221 22.889 24.101 1.00 12.07 ? 95 GLN A OE1 1
+ATOM 713 N NE2 . GLN A 1 95 ? 12.667 21.733 25.981 1.00 11.63 ? 95 GLN A NE2 1
+ATOM 714 N N . VAL A 1 96 ? 14.822 25.756 28.475 1.00 11.03 ? 96 VAL A N 1
+ATOM 715 C CA . VAL A 1 96 ? 15.944 26.690 28.575 1.00 9.69 ? 96 VAL A CA 1
+ATOM 716 C C . VAL A 1 96 ? 16.719 26.557 27.251 1.00 12.48 ? 96 VAL A C 1
+ATOM 717 O O . VAL A 1 96 ? 17.050 25.461 26.764 1.00 13.91 ? 96 VAL A O 1
+ATOM 718 C CB . VAL A 1 96 ? 16.795 26.268 29.727 1.00 11.97 ? 96 VAL A CB 1
+ATOM 719 C CG1 . VAL A 1 96 ? 18.110 27.031 29.779 1.00 15.44 ? 96 VAL A CG1 1
+ATOM 720 C CG2 . VAL A 1 96 ? 16.011 26.515 31.017 1.00 16.10 ? 96 VAL A CG2 1
+ATOM 721 N N . ASP A 1 97 ? 16.979 27.681 26.601 1.00 9.49 ? 97 ASP A N 1
+ATOM 722 C CA . ASP A 1 97 ? 17.680 27.682 25.297 1.00 13.02 ? 97 ASP A CA 1
+ATOM 723 C C . ASP A 1 97 ? 19.189 27.622 25.480 1.00 12.94 ? 97 ASP A C 1
+ATOM 724 O O . ASP A 1 97 ? 19.806 28.511 26.071 1.00 11.29 ? 97 ASP A O 1
+ATOM 725 C CB . ASP A 1 97 ? 17.319 28.909 24.500 1.00 13.38 ? 97 ASP A CB 1
+ATOM 726 C CG . ASP A 1 97 ? 17.886 28.878 23.127 1.00 17.62 ? 97 ASP A CG 1
+ATOM 727 O OD1 . ASP A 1 97 ? 18.808 28.191 22.775 1.00 23.31 ? 97 ASP A OD1 1
+ATOM 728 O OD2 . ASP A 1 97 ? 17.152 29.565 22.346 1.00 28.38 ? 97 ASP A OD2 1
+ATOM 729 N N . LYS A 1 98 ? 19.752 26.522 25.007 1.00 13.78 ? 98 LYS A N 1
+ATOM 730 C CA . LYS A 1 98 ? 21.171 26.202 25.101 1.00 15.87 ? 98 LYS A CA 1
+ATOM 731 C C . LYS A 1 98 ? 22.034 27.255 24.481 1.00 18.96 ? 98 LYS A C 1
+ATOM 732 O O . LYS A 1 98 ? 23.187 27.387 24.902 1.00 17.53 ? 98 LYS A O 1
+ATOM 733 C CB . LYS A 1 98 ? 21.542 24.840 24.529 1.00 10.13 ? 98 LYS A CB 1
+ATOM 734 C CG . LYS A 1 98 ? 21.677 24.919 23.057 1.00 12.28 ? 98 LYS A CG 1
+ATOM 735 C CD . LYS A 1 98 ? 21.923 23.512 22.534 1.00 16.08 ? 98 LYS A CD 1
+ATOM 736 C CE . LYS A 1 98 ? 22.050 23.538 21.032 1.00 20.03 ? 98 LYS A CE 1
+ATOM 737 N NZ . LYS A 1 98 ? 22.334 22.171 20.532 1.00 28.67 ? 98 LYS A NZ 1
+ATOM 738 N N . ARG A 1 99 ? 21.471 27.994 23.558 1.00 13.42 ? 99 ARG A N 1
+ATOM 739 C CA . ARG A 1 99 ? 22.226 29.054 22.901 1.00 15.24 ? 99 ARG A CA 1
+ATOM 740 C C . ARG A 1 99 ? 22.443 30.230 23.760 1.00 23.85 ? 99 ARG A C 1
+ATOM 741 O O . ARG A 1 99 ? 23.407 30.962 23.553 1.00 26.39 ? 99 ARG A O 1
+ATOM 742 C CB . ARG A 1 99 ? 21.661 29.529 21.589 1.00 13.57 ? 99 ARG A CB 1
+ATOM 743 C CG . ARG A 1 99 ? 21.473 28.331 20.723 1.00 18.50 ? 99 ARG A CG 1
+ATOM 744 C CD . ARG A 1 99 ? 20.656 28.636 19.514 1.00 22.12 ? 99 ARG A CD 1
+ATOM 745 N NE . ARG A 1 99 ? 19.311 28.940 19.907 1.00 20.75 ? 99 ARG A NE 1
+ATOM 746 C CZ . ARG A 1 99 ? 18.383 29.214 19.064 1.00 23.81 ? 99 ARG A CZ 1
+ATOM 747 N NH1 . ARG A 1 99 ? 18.619 29.192 17.763 1.00 25.21 ? 99 ARG A NH1 1
+ATOM 748 N NH2 . ARG A 1 99 ? 17.179 29.512 19.584 1.00 30.98 ? 99 ARG A NH2 1
+ATOM 749 N N . SER A 1 100 ? 21.560 30.419 24.744 1.00 14.16 ? 100 SER A N 1
+ATOM 750 C CA . SER A 1 100 ? 21.649 31.564 25.643 1.00 14.97 ? 100 SER A CA 1
+ATOM 751 C C . SER A 1 100 ? 22.070 31.222 27.027 1.00 13.98 ? 100 SER A C 1
+ATOM 752 O O . SER A 1 100 ? 22.511 32.089 27.722 1.00 18.02 ? 100 SER A O 1
+ATOM 753 C CB . SER A 1 100 ? 20.310 32.293 25.832 1.00 15.89 ? 100 SER A CB 1
+ATOM 754 O OG . SER A 1 100 ? 19.716 32.641 24.628 1.00 36.76 ? 100 SER A OG 1
+ATOM 755 N N . HIS A 1 101 ? 21.835 29.983 27.480 1.00 14.12 ? 101 HIS A N 1
+ATOM 756 C CA . HIS A 1 101 ? 22.171 29.541 28.794 1.00 11.34 ? 101 HIS A CA 1
+ATOM 757 C C . HIS A 1 101 ? 22.643 28.103 28.748 1.00 12.34 ? 101 HIS A C 1
+ATOM 758 O O . HIS A 1 101 ? 22.040 27.299 28.068 1.00 19.00 ? 101 HIS A O 1
+ATOM 759 C CB . HIS A 1 101 ? 20.878 29.522 29.661 1.00 14.05 ? 101 HIS A CB 1
+ATOM 760 C CG . HIS A 1 101 ? 20.134 30.815 29.663 1.00 20.42 ? 101 HIS A CG 1
+ATOM 761 N ND1 . HIS A 1 101 ? 20.488 31.828 30.514 1.00 23.57 ? 101 HIS A ND1 1
+ATOM 762 C CD2 . HIS A 1 101 ? 19.107 31.231 28.912 1.00 16.84 ? 101 HIS A CD2 1
+ATOM 763 C CE1 . HIS A 1 101 ? 19.678 32.831 30.272 1.00 20.47 ? 101 HIS A CE1 1
+ATOM 764 N NE2 . HIS A 1 101 ? 18.836 32.524 29.311 1.00 19.92 ? 101 HIS A NE2 1
+ATOM 765 N N . LYS A 1 102 ? 23.693 27.751 29.481 1.00 13.27 ? 102 LYS A N 1
+ATOM 766 C CA . LYS A 1 102 ? 24.083 26.374 29.489 1.00 13.39 ? 102 LYS A CA 1
+ATOM 767 C C . LYS A 1 102 ? 23.059 25.699 30.406 1.00 10.42 ? 102 LYS A C 1
+ATOM 768 O O . LYS A 1 102 ? 22.868 26.122 31.544 1.00 15.66 ? 102 LYS A O 1
+ATOM 769 C CB . LYS A 1 102 ? 25.400 26.269 30.177 1.00 16.22 ? 102 LYS A CB 1
+ATOM 770 C CG . LYS A 1 102 ? 26.112 25.046 29.652 1.00 25.44 ? 102 LYS A CG 1
+ATOM 771 C CD . LYS A 1 102 ? 26.549 24.118 30.710 1.00 29.52 ? 102 LYS A CD 1
+ATOM 772 C CE . LYS A 1 102 ? 26.707 22.785 30.036 1.00 29.93 ? 102 LYS A CE 1
+ATOM 773 N NZ . LYS A 1 102 ? 25.584 21.918 30.364 1.00 36.72 ? 102 LYS A NZ 1
+ATOM 774 N N . PRO A 1 103 ? 22.466 24.647 29.936 1.00 15.76 ? 103 PRO A N 1
+ATOM 775 C CA . PRO A 1 103 ? 21.470 23.972 30.713 1.00 15.69 ? 103 PRO A CA 1
+ATOM 776 C C . PRO A 1 103 ? 21.975 23.183 31.846 1.00 18.55 ? 103 PRO A C 1
+ATOM 777 O O . PRO A 1 103 ? 22.940 22.474 31.712 1.00 26.19 ? 103 PRO A O 1
+ATOM 778 C CB . PRO A 1 103 ? 20.701 23.078 29.774 1.00 16.13 ? 103 PRO A CB 1
+ATOM 779 C CG . PRO A 1 103 ? 20.980 23.639 28.409 1.00 18.47 ? 103 PRO A CG 1
+ATOM 780 C CD . PRO A 1 103 ? 22.348 24.288 28.535 1.00 18.07 ? 103 PRO A CD 1
+ATOM 781 N N . GLN A 1 104 ? 21.329 23.295 32.987 1.00 13.21 ? 104 GLN A N 1
+ATOM 782 C CA . GLN A 1 104 ? 21.702 22.532 34.108 1.00 13.29 ? 104 GLN A CA 1
+ATOM 783 C C . GLN A 1 104 ? 20.652 21.462 34.449 1.00 15.98 ? 104 GLN A C 1
+ATOM 784 O O . GLN A 1 104 ? 19.455 21.675 34.187 1.00 18.77 ? 104 GLN A O 1
+ATOM 785 C CB . GLN A 1 104 ? 21.748 23.498 35.287 1.00 21.88 ? 104 GLN A CB 1
+ATOM 786 C CG . GLN A 1 104 ? 22.692 24.690 35.040 1.00 33.97 ? 104 GLN A CG 1
+ATOM 787 C CD . GLN A 1 104 ? 22.648 25.645 36.206 1.00 39.00 ? 104 GLN A CD 1
+ATOM 788 O OE1 . GLN A 1 104 ? 23.076 26.800 36.091 1.00 42.12 ? 104 GLN A OE1 1
+ATOM 789 N NE2 . GLN A 1 104 ? 22.100 25.161 37.319 1.00 46.37 ? 104 GLN A NE2 1
+ATOM 790 N N . GLY A 1 105 ? 21.122 20.349 35.031 1.00 17.47 ? 105 GLY A N 1
+ATOM 791 C CA . GLY A 1 105 ? 20.369 19.186 35.526 1.00 17.93 ? 105 GLY A CA 1
+ATOM 792 C C . GLY A 1 105 ? 19.741 18.303 34.476 1.00 19.86 ? 105 GLY A C 1
+ATOM 793 O O . GLY A 1 105 ? 20.009 18.450 33.286 1.00 23.85 ? 105 GLY A O 1
+ATOM 794 N N . THR A 1 106 ? 18.936 17.350 34.957 1.00 14.38 ? 106 THR A N 1
+ATOM 795 C CA . THR A 1 106 ? 18.159 16.413 34.185 1.00 14.74 ? 106 THR A CA 1
+ATOM 796 C C . THR A 1 106 ? 17.000 17.217 33.674 1.00 15.75 ? 106 THR A C 1
+ATOM 797 O O . THR A 1 106 ? 16.655 18.282 34.214 1.00 19.94 ? 106 THR A O 1
+ATOM 798 C CB . THR A 1 106 ? 17.622 15.255 35.063 1.00 25.80 ? 106 THR A CB 1
+ATOM 799 O OG1 . THR A 1 106 ? 16.983 15.844 36.198 1.00 30.45 ? 106 THR A OG1 1
+ATOM 800 C CG2 . THR A 1 106 ? 18.853 14.477 35.520 1.00 36.82 ? 106 THR A CG2 1
+ATOM 801 N N . TRP A 1 107 ? 16.430 16.720 32.633 1.00 13.52 ? 107 TRP A N 1
+ATOM 802 C CA . TRP A 1 107 ? 15.411 17.471 31.974 1.00 13.53 ? 107 TRP A CA 1
+ATOM 803 C C . TRP A 1 107 ? 14.096 17.693 32.696 1.00 18.89 ? 107 TRP A C 1
+ATOM 804 O O . TRP A 1 107 ? 13.303 18.569 32.323 1.00 15.93 ? 107 TRP A O 1
+ATOM 805 C CB . TRP A 1 107 ? 15.153 16.915 30.569 1.00 15.11 ? 107 TRP A CB 1
+ATOM 806 C CG . TRP A 1 107 ? 14.446 15.607 30.602 1.00 16.54 ? 107 TRP A CG 1
+ATOM 807 C CD1 . TRP A 1 107 ? 15.014 14.423 30.860 1.00 27.83 ? 107 TRP A CD1 1
+ATOM 808 C CD2 . TRP A 1 107 ? 13.038 15.367 30.462 1.00 20.46 ? 107 TRP A CD2 1
+ATOM 809 N NE1 . TRP A 1 107 ? 14.077 13.445 30.844 1.00 20.20 ? 107 TRP A NE1 1
+ATOM 810 C CE2 . TRP A 1 107 ? 12.840 13.983 30.614 1.00 26.80 ? 107 TRP A CE2 1
+ATOM 811 C CE3 . TRP A 1 107 ? 11.917 16.182 30.264 1.00 18.11 ? 107 TRP A CE3 1
+ATOM 812 C CZ2 . TRP A 1 107 ? 11.561 13.400 30.558 1.00 29.14 ? 107 TRP A CZ2 1
+ATOM 813 C CZ3 . TRP A 1 107 ? 10.656 15.603 30.159 1.00 20.84 ? 107 TRP A CZ3 1
+ATOM 814 C CH2 . TRP A 1 107 ? 10.481 14.231 30.339 1.00 20.62 ? 107 TRP A CH2 1
+ATOM 815 N N . ASN A 1 108 ? 13.840 16.881 33.677 1.00 14.60 ? 108 ASN A N 1
+ATOM 816 C CA . ASN A 1 108 ? 12.553 16.952 34.347 1.00 13.18 ? 108 ASN A CA 1
+ATOM 817 C C . ASN A 1 108 ? 12.654 16.982 35.818 1.00 20.14 ? 108 ASN A C 1
+ATOM 818 O O . ASN A 1 108 ? 11.678 16.615 36.489 1.00 21.85 ? 108 ASN A O 1
+ATOM 819 C CB . ASN A 1 108 ? 11.606 15.869 33.881 1.00 12.55 ? 108 ASN A CB 1
+ATOM 820 C CG . ASN A 1 108 ? 12.159 14.511 34.215 1.00 29.17 ? 108 ASN A CG 1
+ATOM 821 O OD1 . ASN A 1 108 ? 13.301 14.369 34.679 1.00 20.40 ? 108 ASN A OD1 1
+ATOM 822 N ND2 . ASN A 1 108 ? 11.331 13.496 33.998 1.00 26.56 ? 108 ASN A ND2 1
+ATOM 823 N N . GLY A 1 109 ? 13.802 17.500 36.274 1.00 15.41 ? 109 GLY A N 1
+ATOM 824 C CA . GLY A 1 109 ? 14.026 17.597 37.696 1.00 12.70 ? 109 GLY A CA 1
+ATOM 825 C C . GLY A 1 109 ? 14.033 19.013 38.239 1.00 17.18 ? 109 GLY A C 1
+ATOM 826 O O . GLY A 1 109 ? 13.876 20.023 37.530 1.00 17.65 ? 109 GLY A O 1
+ATOM 827 N N . GLU A 1 110 ? 14.241 19.074 39.539 1.00 13.57 ? 110 GLU A N 1
+ATOM 828 C CA . GLU A 1 110 ? 14.267 20.319 40.290 1.00 15.32 ? 110 GLU A CA 1
+ATOM 829 C C . GLU A 1 110 ? 15.333 21.319 39.869 1.00 12.74 ? 110 GLU A C 1
+ATOM 830 O O . GLU A 1 110 ? 15.118 22.538 39.879 1.00 14.64 ? 110 GLU A O 1
+ATOM 831 C CB . GLU A 1 110 ? 14.357 20.032 41.790 1.00 14.18 ? 110 GLU A CB 1
+ATOM 832 C CG . GLU A 1 110 ? 14.271 21.340 42.560 1.00 24.16 ? 110 GLU A CG 1
+ATOM 833 C CD . GLU A 1 110 ? 14.356 21.054 44.016 1.00 45.05 ? 110 GLU A CD 1
+ATOM 834 O OE1 . GLU A 1 110 ? 14.444 19.914 44.394 1.00 34.73 ? 110 GLU A OE1 1
+ATOM 835 O OE2 . GLU A 1 110 ? 14.411 22.103 44.794 1.00 32.96 ? 110 GLU A OE2 1
+ATOM 836 N N . VAL A 1 111 ? 16.503 20.821 39.476 1.00 16.06 ? 111 VAL A N 1
+ATOM 837 C CA . VAL A 1 111 ? 17.543 21.728 39.039 1.00 15.97 ? 111 VAL A CA 1
+ATOM 838 C C . VAL A 1 111 ? 17.152 22.467 37.803 1.00 9.36 ? 111 VAL A C 1
+ATOM 839 O O . VAL A 1 111 ? 17.298 23.696 37.670 1.00 14.76 ? 111 VAL A O 1
+ATOM 840 C CB . VAL A 1 111 ? 18.908 21.052 38.954 1.00 21.87 ? 111 VAL A CB 1
+ATOM 841 C CG1 . VAL A 1 111 ? 19.935 21.998 38.286 1.00 18.98 ? 111 VAL A CG1 1
+ATOM 842 C CG2 . VAL A 1 111 ? 19.352 20.760 40.371 1.00 18.07 ? 111 VAL A CG2 1
+ATOM 843 N N . HIS A 1 112 ? 16.588 21.767 36.890 1.00 11.68 ? 112 HIS A N 1
+ATOM 844 C CA . HIS A 1 112 ? 16.143 22.370 35.669 1.00 13.15 ? 112 HIS A CA 1
+ATOM 845 C C . HIS A 1 112 ? 15.030 23.356 35.922 1.00 12.75 ? 112 HIS A C 1
+ATOM 846 O O . HIS A 1 112 ? 15.059 24.482 35.453 1.00 10.80 ? 112 HIS A O 1
+ATOM 847 C CB . HIS A 1 112 ? 15.628 21.303 34.733 1.00 9.48 ? 112 HIS A CB 1
+ATOM 848 C CG . HIS A 1 112 ? 14.807 21.939 33.707 1.00 9.64 ? 112 HIS A CG 1
+ATOM 849 N ND1 . HIS A 1 112 ? 15.335 22.718 32.726 1.00 8.60 ? 112 HIS A ND1 1
+ATOM 850 C CD2 . HIS A 1 112 ? 13.458 21.941 33.572 1.00 8.95 ? 112 HIS A CD2 1
+ATOM 851 C CE1 . HIS A 1 112 ? 14.324 23.100 31.971 1.00 12.54 ? 112 HIS A CE1 1
+ATOM 852 N NE2 . HIS A 1 112 ? 13.183 22.676 32.484 1.00 11.73 ? 112 HIS A NE2 1
+ATOM 853 N N . ILE A 1 113 ? 14.026 22.943 36.678 1.00 13.63 ? 113 ILE A N 1
+ATOM 854 C CA . ILE A 1 113 ? 12.922 23.849 36.995 1.00 11.64 ? 113 ILE A CA 1
+ATOM 855 C C . ILE A 1 113 ? 13.419 25.073 37.681 1.00 12.74 ? 113 ILE A C 1
+ATOM 856 O O . ILE A 1 113 ? 12.921 26.178 37.405 1.00 13.87 ? 113 ILE A O 1
+ATOM 857 C CB . ILE A 1 113 ? 11.751 23.154 37.718 1.00 11.36 ? 113 ILE A CB 1
+ATOM 858 C CG1 . ILE A 1 113 ? 11.238 22.081 36.828 1.00 14.34 ? 113 ILE A CG1 1
+ATOM 859 C CG2 . ILE A 1 113 ? 10.598 24.144 37.976 1.00 13.20 ? 113 ILE A CG2 1
+ATOM 860 C CD1 . ILE A 1 113 ? 10.303 21.071 37.486 1.00 24.34 ? 113 ILE A CD1 1
+ATOM 861 N N . THR A 1 114 ? 14.396 24.926 38.577 1.00 9.59 ? 114 THR A N 1
+ATOM 862 C CA . THR A 1 114 ? 14.979 26.066 39.250 1.00 12.27 ? 114 THR A CA 1
+ATOM 863 C C . THR A 1 114 ? 15.637 27.046 38.287 1.00 8.70 ? 114 THR A C 1
+ATOM 864 O O . THR A 1 114 ? 15.469 28.281 38.339 1.00 12.54 ? 114 THR A O 1
+ATOM 865 C CB . THR A 1 114 ? 15.969 25.577 40.294 1.00 16.79 ? 114 THR A CB 1
+ATOM 866 O OG1 . THR A 1 114 ? 15.260 24.765 41.214 1.00 18.29 ? 114 THR A OG1 1
+ATOM 867 C CG2 . THR A 1 114 ? 16.635 26.696 41.037 1.00 15.76 ? 114 THR A CG2 1
+ATOM 868 N N . GLN A 1 115 ? 16.418 26.499 37.361 1.00 14.47 ? 115 GLN A N 1
+ATOM 869 C CA . GLN A 1 115 ? 17.100 27.305 36.370 1.00 11.89 ? 115 GLN A CA 1
+ATOM 870 C C . GLN A 1 115 ? 16.116 28.049 35.546 1.00 10.04 ? 115 GLN A C 1
+ATOM 871 O O . GLN A 1 115 ? 16.255 29.286 35.373 1.00 12.53 ? 115 GLN A O 1
+ATOM 872 C CB . GLN A 1 115 ? 18.025 26.456 35.474 1.00 13.92 ? 115 GLN A CB 1
+ATOM 873 C CG . GLN A 1 115 ? 18.762 27.408 34.521 1.00 13.13 ? 115 GLN A CG 1
+ATOM 874 C CD . GLN A 1 115 ? 19.741 26.765 33.560 1.00 20.03 ? 115 GLN A CD 1
+ATOM 875 O OE1 . GLN A 1 115 ? 20.708 27.396 33.086 1.00 21.15 ? 115 GLN A OE1 1
+ATOM 876 N NE2 . GLN A 1 115 ? 19.444 25.538 33.233 1.00 12.41 ? 115 GLN A NE2 1
+ATOM 877 N N . GLY A 1 116 ? 15.103 27.358 35.030 1.00 11.50 ? 116 GLY A N 1
+ATOM 878 C CA . GLY A 1 116 ? 14.100 28.039 34.237 1.00 8.68 ? 116 GLY A CA 1
+ATOM 879 C C . GLY A 1 116 ? 13.343 29.144 34.982 1.00 11.05 ? 116 GLY A C 1
+ATOM 880 O O . GLY A 1 116 ? 13.121 30.246 34.478 1.00 10.90 ? 116 GLY A O 1
+ATOM 881 N N . THR A 1 117 ? 13.001 28.867 36.246 1.00 11.99 ? 117 THR A N 1
+ATOM 882 C CA . THR A 1 117 ? 12.277 29.821 37.089 1.00 12.94 ? 117 THR A CA 1
+ATOM 883 C C . THR A 1 117 ? 13.179 30.990 37.396 1.00 15.06 ? 117 THR A C 1
+ATOM 884 O O . THR A 1 117 ? 12.718 32.134 37.458 1.00 13.76 ? 117 THR A O 1
+ATOM 885 C CB . THR A 1 117 ? 11.648 29.112 38.299 1.00 14.92 ? 117 THR A CB 1
+ATOM 886 O OG1 . THR A 1 117 ? 10.813 28.124 37.807 1.00 11.79 ? 117 THR A OG1 1
+ATOM 887 C CG2 . THR A 1 117 ? 10.740 30.049 39.047 1.00 13.01 ? 117 THR A CG2 1
+ATOM 888 N N . THR A 1 118 ? 14.489 30.716 37.511 1.00 13.38 ? 118 THR A N 1
+ATOM 889 C CA . THR A 1 118 ? 15.414 31.780 37.770 1.00 9.58 ? 118 THR A CA 1
+ATOM 890 C C . THR A 1 118 ? 15.511 32.710 36.629 1.00 9.36 ? 118 THR A C 1
+ATOM 891 O O . THR A 1 118 ? 15.561 33.959 36.750 1.00 14.92 ? 118 THR A O 1
+ATOM 892 C CB . THR A 1 118 ? 16.772 31.273 38.289 1.00 13.80 ? 118 THR A CB 1
+ATOM 893 O OG1 . THR A 1 118 ? 16.541 30.629 39.509 1.00 17.82 ? 118 THR A OG1 1
+ATOM 894 C CG2 . THR A 1 118 ? 17.722 32.430 38.529 1.00 17.56 ? 118 THR A CG2 1
+ATOM 895 N N . ILE A 1 119 ? 15.504 32.149 35.448 1.00 11.05 ? 119 ILE A N 1
+ATOM 896 C CA . ILE A 1 119 ? 15.590 32.984 34.294 1.00 12.16 ? 119 ILE A CA 1
+ATOM 897 C C . ILE A 1 119 ? 14.338 33.857 34.254 1.00 15.42 ? 119 ILE A C 1
+ATOM 898 O O . ILE A 1 119 ? 14.390 35.046 33.925 1.00 14.32 ? 119 ILE A O 1
+ATOM 899 C CB . ILE A 1 119 ? 15.885 32.160 33.029 1.00 14.01 ? 119 ILE A CB 1
+ATOM 900 C CG1 . ILE A 1 119 ? 17.304 31.541 33.020 1.00 17.39 ? 119 ILE A CG1 1
+ATOM 901 C CG2 . ILE A 1 119 ? 15.647 32.931 31.747 1.00 17.00 ? 119 ILE A CG2 1
+ATOM 902 C CD1 . ILE A 1 119 ? 17.492 30.338 32.087 1.00 14.82 ? 119 ILE A CD1 1
+ATOM 903 N N . LEU A 1 120 ? 13.192 33.268 34.560 1.00 12.47 ? 120 LEU A N 1
+ATOM 904 C CA . LEU A 1 120 ? 11.961 34.049 34.541 1.00 7.41 ? 120 LEU A CA 1
+ATOM 905 C C . LEU A 1 120 ? 11.994 35.187 35.520 1.00 6.42 ? 120 LEU A C 1
+ATOM 906 O O . LEU A 1 120 ? 11.643 36.355 35.213 1.00 9.78 ? 120 LEU A O 1
+ATOM 907 C CB . LEU A 1 120 ? 10.740 33.164 34.887 1.00 14.98 ? 120 LEU A CB 1
+ATOM 908 C CG . LEU A 1 120 ? 9.421 33.977 35.154 1.00 15.58 ? 120 LEU A CG 1
+ATOM 909 C CD1 . LEU A 1 120 ? 8.833 34.560 33.888 1.00 12.77 ? 120 LEU A CD1 1
+ATOM 910 C CD2 . LEU A 1 120 ? 8.393 33.037 35.811 1.00 21.28 ? 120 LEU A CD2 1
+ATOM 911 N N . ILE A 1 121 ? 12.409 34.909 36.727 1.00 11.23 ? 121 ILE A N 1
+ATOM 912 C CA . ILE A 1 121 ? 12.481 35.970 37.743 1.00 14.14 ? 121 ILE A CA 1
+ATOM 913 C C . ILE A 1 121 ? 13.390 37.105 37.307 1.00 14.85 ? 121 ILE A C 1
+ATOM 914 O O . ILE A 1 121 ? 13.098 38.307 37.432 1.00 14.23 ? 121 ILE A O 1
+ATOM 915 C CB . ILE A 1 121 ? 12.909 35.371 39.056 1.00 15.11 ? 121 ILE A CB 1
+ATOM 916 C CG1 . ILE A 1 121 ? 11.835 34.451 39.602 1.00 17.84 ? 121 ILE A CG1 1
+ATOM 917 C CG2 . ILE A 1 121 ? 13.181 36.482 40.048 1.00 19.78 ? 121 ILE A CG2 1
+ATOM 918 C CD1 . ILE A 1 121 ? 12.411 33.635 40.735 1.00 32.00 ? 121 ILE A CD1 1
+ATOM 919 N N . ASN A 1 122 ? 14.530 36.731 36.710 1.00 16.54 ? 122 ASN A N 1
+ATOM 920 C CA . ASN A 1 122 ? 15.425 37.778 36.240 1.00 16.50 ? 122 ASN A CA 1
+ATOM 921 C C . ASN A 1 122 ? 14.773 38.658 35.228 1.00 11.42 ? 122 ASN A C 1
+ATOM 922 O O . ASN A 1 122 ? 14.985 39.894 35.181 1.00 15.65 ? 122 ASN A O 1
+ATOM 923 C CB . ASN A 1 122 ? 16.765 37.228 35.715 1.00 15.19 ? 122 ASN A CB 1
+ATOM 924 C CG . ASN A 1 122 ? 17.606 36.496 36.761 1.00 32.88 ? 122 ASN A CG 1
+ATOM 925 O OD1 . ASN A 1 122 ? 18.306 35.487 36.495 1.00 46.07 ? 122 ASN A OD1 1
+ATOM 926 N ND2 . ASN A 1 122 ? 17.538 36.978 37.985 1.00 28.52 ? 122 ASN A ND2 1
+ATOM 927 N N . PHE A 1 123 ? 13.945 38.097 34.395 1.00 10.54 ? 123 PHE A N 1
+ATOM 928 C CA . PHE A 1 123 ? 13.208 38.874 33.434 1.00 8.25 ? 123 PHE A CA 1
+ATOM 929 C C . PHE A 1 123 ? 12.161 39.761 34.147 1.00 14.51 ? 123 PHE A C 1
+ATOM 930 O O . PHE A 1 123 ? 11.968 40.953 33.810 1.00 13.76 ? 123 PHE A O 1
+ATOM 931 C CB . PHE A 1 123 ? 12.547 37.990 32.413 1.00 10.12 ? 123 PHE A CB 1
+ATOM 932 C CG . PHE A 1 123 ? 13.474 37.532 31.306 1.00 14.02 ? 123 PHE A CG 1
+ATOM 933 C CD1 . PHE A 1 123 ? 14.188 38.483 30.591 1.00 17.42 ? 123 PHE A CD1 1
+ATOM 934 C CD2 . PHE A 1 123 ? 13.586 36.184 30.963 1.00 15.13 ? 123 PHE A CD2 1
+ATOM 935 C CE1 . PHE A 1 123 ? 15.010 38.096 29.536 1.00 15.71 ? 123 PHE A CE1 1
+ATOM 936 C CE2 . PHE A 1 123 ? 14.394 35.776 29.898 1.00 15.46 ? 123 PHE A CE2 1
+ATOM 937 C CZ . PHE A 1 123 ? 15.120 36.746 29.213 1.00 14.54 ? 123 PHE A CZ 1
+ATOM 938 N N . ILE A 1 124 ? 11.494 39.200 35.163 1.00 18.55 ? 124 ILE A N 1
+ATOM 939 C CA . ILE A 1 124 ? 10.524 39.972 35.969 1.00 14.84 ? 124 ILE A CA 1
+ATOM 940 C C . ILE A 1 124 ? 11.217 41.185 36.546 1.00 14.59 ? 124 ILE A C 1
+ATOM 941 O O . ILE A 1 124 ? 10.748 42.321 36.415 1.00 16.32 ? 124 ILE A O 1
+ATOM 942 C CB . ILE A 1 124 ? 9.771 39.177 37.043 1.00 17.94 ? 124 ILE A CB 1
+ATOM 943 C CG1 . ILE A 1 124 ? 8.936 38.083 36.398 1.00 17.25 ? 124 ILE A CG1 1
+ATOM 944 C CG2 . ILE A 1 124 ? 8.823 40.097 37.839 1.00 18.31 ? 124 ILE A CG2 1
+ATOM 945 C CD1 . ILE A 1 124 ? 8.634 37.017 37.423 1.00 18.45 ? 124 ILE A CD1 1
+ATOM 946 N N . LYS A 1 125 ? 12.359 40.959 37.154 1.00 14.56 ? 125 LYS A N 1
+ATOM 947 C CA . LYS A 1 125 ? 13.075 42.080 37.678 1.00 13.05 ? 125 LYS A CA 1
+ATOM 948 C C . LYS A 1 125 ? 13.496 43.091 36.698 1.00 13.41 ? 125 LYS A C 1
+ATOM 949 O O . LYS A 1 125 ? 13.503 44.280 36.992 1.00 17.93 ? 125 LYS A O 1
+ATOM 950 C CB . LYS A 1 125 ? 14.255 41.594 38.391 1.00 18.74 ? 125 LYS A CB 1
+ATOM 951 C CG . LYS A 1 125 ? 13.785 40.893 39.642 1.00 26.06 ? 125 LYS A CG 1
+ATOM 952 C CD . LYS A 1 125 ? 14.813 39.859 40.022 1.00 33.75 ? 125 LYS A CD 1
+ATOM 953 C CE . LYS A 1 125 ? 14.718 39.440 41.460 1.00 42.60 ? 125 LYS A CE 1
+ATOM 954 N NZ . LYS A 1 125 ? 15.368 40.453 42.262 1.00 45.95 ? 125 LYS A NZ 1
+ATOM 955 N N . THR A 1 126 ? 13.895 42.668 35.534 1.00 14.18 ? 126 THR A N 1
+ATOM 956 C CA . THR A 1 126 ? 14.263 43.632 34.537 1.00 14.74 ? 126 THR A CA 1
+ATOM 957 C C . THR A 1 126 ? 13.083 44.496 34.184 1.00 21.48 ? 126 THR A C 1
+ATOM 958 O O . THR A 1 126 ? 13.180 45.706 34.026 1.00 14.48 ? 126 THR A O 1
+ATOM 959 C CB . THR A 1 126 ? 14.736 42.843 33.314 1.00 18.24 ? 126 THR A CB 1
+ATOM 960 O OG1 . THR A 1 126 ? 15.903 42.159 33.700 1.00 18.95 ? 126 THR A OG1 1
+ATOM 961 C CG2 . THR A 1 126 ? 15.033 43.748 32.138 1.00 20.80 ? 126 THR A CG2 1
+ATOM 962 N N . ILE A 1 127 ? 11.955 43.854 34.000 1.00 13.78 ? 127 ILE A N 1
+ATOM 963 C CA . ILE A 1 127 ? 10.740 44.582 33.660 1.00 12.46 ? 127 ILE A CA 1
+ATOM 964 C C . ILE A 1 127 ? 10.312 45.553 34.781 1.00 12.48 ? 127 ILE A C 1
+ATOM 965 O O . ILE A 1 127 ? 9.837 46.683 34.527 1.00 14.90 ? 127 ILE A O 1
+ATOM 966 C CB . ILE A 1 127 ? 9.625 43.587 33.277 1.00 18.12 ? 127 ILE A CB 1
+ATOM 967 C CG1 . ILE A 1 127 ? 9.950 42.798 31.996 1.00 22.77 ? 127 ILE A CG1 1
+ATOM 968 C CG2 . ILE A 1 127 ? 8.247 44.246 33.189 1.00 17.55 ? 127 ILE A CG2 1
+ATOM 969 C CD1 . ILE A 1 127 ? 10.309 43.615 30.755 1.00 21.99 ? 127 ILE A CD1 1
+ATOM 970 N N . GLN A 1 128 ? 10.500 45.132 36.018 1.00 12.41 ? 128 GLN A N 1
+ATOM 971 C CA . GLN A 1 128 ? 10.153 46.000 37.146 1.00 14.64 ? 128 GLN A CA 1
+ATOM 972 C C . GLN A 1 128 ? 10.900 47.320 37.093 1.00 24.27 ? 128 GLN A C 1
+ATOM 973 O O . GLN A 1 128 ? 10.345 48.392 37.354 1.00 18.67 ? 128 GLN A O 1
+ATOM 974 C CB . GLN A 1 128 ? 10.327 45.327 38.502 1.00 14.66 ? 128 GLN A CB 1
+ATOM 975 C CG . GLN A 1 128 ? 9.420 44.094 38.724 1.00 16.55 ? 128 GLN A CG 1
+ATOM 976 C CD . GLN A 1 128 ? 9.551 43.425 40.078 1.00 20.25 ? 128 GLN A CD 1
+ATOM 977 O OE1 . GLN A 1 128 ? 8.700 42.606 40.564 1.00 25.50 ? 128 GLN A OE1 1
+ATOM 978 N NE2 . GLN A 1 128 ? 10.701 43.682 40.657 1.00 19.09 ? 128 GLN A NE2 1
+ATOM 979 N N . LYS A 1 129 ? 12.171 47.232 36.694 1.00 19.51 ? 129 LYS A N 1
+ATOM 980 C CA . LYS A 1 129 ? 13.006 48.404 36.606 1.00 21.63 ? 129 LYS A CA 1
+ATOM 981 C C . LYS A 1 129 ? 12.730 49.242 35.412 1.00 16.08 ? 129 LYS A C 1
+ATOM 982 O O . LYS A 1 129 ? 12.833 50.489 35.415 1.00 19.05 ? 129 LYS A O 1
+ATOM 983 C CB . LYS A 1 129 ? 14.480 48.083 36.720 1.00 19.94 ? 129 LYS A CB 1
+ATOM 984 C CG . LYS A 1 129 ? 14.839 47.364 37.993 1.00 33.50 ? 129 LYS A CG 1
+ATOM 985 C CD . LYS A 1 129 ? 16.259 46.803 37.891 1.00 60.34 ? 129 LYS A CD 1
+ATOM 986 C CE . LYS A 1 129 ? 16.409 45.375 38.413 1.00 72.03 ? 129 LYS A CE 1
+ATOM 987 N NZ . LYS A 1 129 ? 17.035 44.427 37.444 1.00 58.27 ? 129 LYS A NZ 1
+ATOM 988 N N . LYS A 1 130 ? 12.334 48.539 34.383 1.00 14.47 ? 130 LYS A N 1
+ATOM 989 C CA . LYS A 1 130 ? 12.069 49.179 33.159 1.00 14.14 ? 130 LYS A CA 1
+ATOM 990 C C . LYS A 1 130 ? 10.768 49.961 33.190 1.00 32.06 ? 130 LYS A C 1
+ATOM 991 O O . LYS A 1 130 ? 10.676 51.042 32.598 1.00 19.18 ? 130 LYS A O 1
+ATOM 992 C CB . LYS A 1 130 ? 12.156 48.111 32.079 1.00 13.94 ? 130 LYS A CB 1
+ATOM 993 C CG . LYS A 1 130 ? 11.876 48.584 30.688 1.00 16.19 ? 130 LYS A CG 1
+ATOM 994 C CD . LYS A 1 130 ? 12.200 47.539 29.639 1.00 15.46 ? 130 LYS A CD 1
+ATOM 995 C CE . LYS A 1 130 ? 12.162 48.089 28.252 1.00 17.42 ? 130 LYS A CE 1
+ATOM 996 N NZ . LYS A 1 130 ? 12.361 47.043 27.267 1.00 17.97 ? 130 LYS A NZ 1
+ATOM 997 N N . PHE A 1 131 ? 9.750 49.402 33.869 1.00 17.15 ? 131 PHE A N 1
+ATOM 998 C CA . PHE A 1 131 ? 8.436 50.059 33.955 1.00 17.51 ? 131 PHE A CA 1
+ATOM 999 C C . PHE A 1 131 ? 7.975 50.154 35.394 1.00 19.50 ? 131 PHE A C 1
+ATOM 1000 O O . PHE A 1 131 ? 7.128 49.406 35.873 1.00 16.50 ? 131 PHE A O 1
+ATOM 1001 C CB . PHE A 1 131 ? 7.442 49.164 33.257 1.00 13.65 ? 131 PHE A CB 1
+ATOM 1002 C CG . PHE A 1 131 ? 7.700 49.105 31.791 1.00 17.26 ? 131 PHE A CG 1
+ATOM 1003 C CD1 . PHE A 1 131 ? 7.455 50.209 30.994 1.00 15.03 ? 131 PHE A CD1 1
+ATOM 1004 C CD2 . PHE A 1 131 ? 8.182 47.923 31.229 1.00 17.10 ? 131 PHE A CD2 1
+ATOM 1005 C CE1 . PHE A 1 131 ? 7.677 50.161 29.630 1.00 22.71 ? 131 PHE A CE1 1
+ATOM 1006 C CE2 . PHE A 1 131 ? 8.444 47.876 29.868 1.00 15.12 ? 131 PHE A CE2 1
+ATOM 1007 C CZ . PHE A 1 131 ? 8.183 48.982 29.077 1.00 17.04 ? 131 PHE A CZ 1
+ATOM 1008 N N . PRO A 1 132 ? 8.553 51.054 36.122 1.00 17.40 ? 132 PRO A N 1
+ATOM 1009 C CA . PRO A 1 132 ? 8.225 51.136 37.521 1.00 23.50 ? 132 PRO A CA 1
+ATOM 1010 C C . PRO A 1 132 ? 6.878 51.781 37.873 1.00 17.48 ? 132 PRO A C 1
+ATOM 1011 O O . PRO A 1 132 ? 6.467 51.801 39.033 1.00 30.24 ? 132 PRO A O 1
+ATOM 1012 C CB . PRO A 1 132 ? 9.430 51.788 38.162 1.00 35.59 ? 132 PRO A CB 1
+ATOM 1013 C CG . PRO A 1 132 ? 10.215 52.465 37.045 1.00 34.69 ? 132 PRO A CG 1
+ATOM 1014 C CD . PRO A 1 132 ? 9.739 51.903 35.737 1.00 20.55 ? 132 PRO A CD 1
+ATOM 1015 N N . SER A 1 133 ? 6.180 52.303 36.889 1.00 19.51 ? 133 SER A N 1
+ATOM 1016 C CA . SER A 1 133 ? 4.864 52.875 37.130 1.00 22.40 ? 133 SER A CA 1
+ATOM 1017 C C . SER A 1 133 ? 3.769 51.832 36.852 1.00 19.13 ? 133 SER A C 1
+ATOM 1018 O O . SER A 1 133 ? 2.589 52.112 36.891 1.00 22.74 ? 133 SER A O 1
+ATOM 1019 C CB . SER A 1 133 ? 4.695 54.063 36.227 1.00 24.65 ? 133 SER A CB 1
+ATOM 1020 O OG . SER A 1 133 ? 4.234 53.586 34.985 1.00 40.84 ? 133 SER A OG 1
+ATOM 1021 N N . TRP A 1 134 ? 4.147 50.594 36.516 1.00 16.56 ? 134 TRP A N 1
+ATOM 1022 C CA . TRP A 1 134 ? 3.183 49.526 36.320 1.00 16.53 ? 134 TRP A CA 1
+ATOM 1023 C C . TRP A 1 134 ? 2.885 48.880 37.676 1.00 12.68 ? 134 TRP A C 1
+ATOM 1024 O O . TRP A 1 134 ? 3.611 48.939 38.648 1.00 15.86 ? 134 TRP A O 1
+ATOM 1025 C CB . TRP A 1 134 ? 3.741 48.367 35.417 1.00 14.34 ? 134 TRP A CB 1
+ATOM 1026 C CG . TRP A 1 134 ? 3.815 48.705 33.956 1.00 14.29 ? 134 TRP A CG 1
+ATOM 1027 C CD1 . TRP A 1 134 ? 3.614 49.917 33.375 1.00 14.19 ? 134 TRP A CD1 1
+ATOM 1028 C CD2 . TRP A 1 134 ? 4.208 47.807 32.905 1.00 16.34 ? 134 TRP A CD2 1
+ATOM 1029 N NE1 . TRP A 1 134 ? 3.857 49.843 32.012 1.00 18.38 ? 134 TRP A NE1 1
+ATOM 1030 C CE2 . TRP A 1 134 ? 4.221 48.543 31.717 1.00 14.27 ? 134 TRP A CE2 1
+ATOM 1031 C CE3 . TRP A 1 134 ? 4.558 46.441 32.891 1.00 17.79 ? 134 TRP A CE3 1
+ATOM 1032 C CZ2 . TRP A 1 134 ? 4.570 47.935 30.543 1.00 14.11 ? 134 TRP A CZ2 1
+ATOM 1033 C CZ3 . TRP A 1 134 ? 4.887 45.824 31.723 1.00 13.52 ? 134 TRP A CZ3 1
+ATOM 1034 C CH2 . TRP A 1 134 ? 4.861 46.584 30.591 1.00 10.13 ? 134 TRP A CH2 1
+ATOM 1035 N N . THR A 1 135 ? 1.782 48.142 37.744 1.00 14.31 ? 135 THR A N 1
+ATOM 1036 C CA . THR A 1 135 ? 1.410 47.415 38.922 1.00 13.27 ? 135 THR A CA 1
+ATOM 1037 C C . THR A 1 135 ? 2.223 46.120 38.901 1.00 14.57 ? 135 THR A C 1
+ATOM 1038 O O . THR A 1 135 ? 2.803 45.691 37.928 1.00 14.87 ? 135 THR A O 1
+ATOM 1039 C CB . THR A 1 135 ? -0.102 47.083 38.977 1.00 13.30 ? 135 THR A CB 1
+ATOM 1040 O OG1 . THR A 1 135 ? -0.284 46.016 38.106 1.00 16.39 ? 135 THR A OG1 1
+ATOM 1041 C CG2 . THR A 1 135 ? -1.069 48.217 38.638 1.00 13.04 ? 135 THR A CG2 1
+ATOM 1042 N N . LYS A 1 136 ? 2.373 45.494 40.003 1.00 15.05 ? 136 LYS A N 1
+ATOM 1043 C CA . LYS A 1 136 ? 3.143 44.289 40.100 1.00 13.03 ? 136 LYS A CA 1
+ATOM 1044 C C . LYS A 1 136 ? 2.657 43.223 39.192 1.00 17.74 ? 136 LYS A C 1
+ATOM 1045 O O . LYS A 1 136 ? 3.443 42.476 38.652 1.00 12.53 ? 136 LYS A O 1
+ATOM 1046 C CB . LYS A 1 136 ? 3.106 43.798 41.528 1.00 16.00 ? 136 LYS A CB 1
+ATOM 1047 C CG . LYS A 1 136 ? 4.306 42.969 41.864 1.00 34.19 ? 136 LYS A CG 1
+ATOM 1048 C CD . LYS A 1 136 ? 4.926 43.445 43.131 1.00 33.99 ? 136 LYS A CD 1
+ATOM 1049 C CE . LYS A 1 136 ? 4.166 42.752 44.225 1.00 39.86 ? 136 LYS A CE 1
+ATOM 1050 N NZ . LYS A 1 136 ? 4.961 42.624 45.420 1.00 57.75 ? 136 LYS A NZ 1
+ATOM 1051 N N . ASP A 1 137 ? 1.345 43.106 39.045 1.00 15.21 ? 137 ASP A N 1
+ATOM 1052 C CA . ASP A 1 137 ? 0.748 42.079 38.223 1.00 16.58 ? 137 ASP A CA 1
+ATOM 1053 C C . ASP A 1 137 ? 1.039 42.317 36.785 1.00 14.57 ? 137 ASP A C 1
+ATOM 1054 O O . ASP A 1 137 ? 1.232 41.388 36.031 1.00 14.56 ? 137 ASP A O 1
+ATOM 1055 C CB . ASP A 1 137 ? -0.773 41.979 38.475 1.00 22.62 ? 137 ASP A CB 1
+ATOM 1056 C CG . ASP A 1 137 ? -1.137 41.870 39.923 1.00 19.75 ? 137 ASP A CG 1
+ATOM 1057 O OD1 . ASP A 1 137 ? -0.451 40.954 40.571 1.00 16.06 ? 137 ASP A OD1 1
+ATOM 1058 O OD2 . ASP A 1 137 ? -1.986 42.575 40.432 1.00 31.91 ? 137 ASP A OD2 1
+ATOM 1059 N N . GLN A 1 138 ? 1.083 43.575 36.427 1.00 9.90 ? 138 GLN A N 1
+ATOM 1060 C CA . GLN A 1 138 ? 1.406 43.932 35.083 1.00 7.85 ? 138 GLN A CA 1
+ATOM 1061 C C . GLN A 1 138 ? 2.881 43.553 34.760 1.00 10.85 ? 138 GLN A C 1
+ATOM 1062 O O . GLN A 1 138 ? 3.220 43.114 33.627 1.00 13.12 ? 138 GLN A O 1
+ATOM 1063 C CB . GLN A 1 138 ? 1.255 45.464 34.902 1.00 10.92 ? 138 GLN A CB 1
+ATOM 1064 C CG . GLN A 1 138 ? -0.241 45.859 34.722 1.00 13.88 ? 138 GLN A CG 1
+ATOM 1065 C CD . GLN A 1 138 ? -0.426 47.355 34.471 1.00 19.21 ? 138 GLN A CD 1
+ATOM 1066 O OE1 . GLN A 1 138 ? -1.080 47.805 33.537 1.00 40.32 ? 138 GLN A OE1 1
+ATOM 1067 N NE2 . GLN A 1 138 ? 0.248 48.131 35.252 1.00 10.67 ? 138 GLN A NE2 1
+ATOM 1068 N N . GLN A 1 139 ? 3.732 43.775 35.737 1.00 10.97 ? 139 GLN A N 1
+ATOM 1069 C CA . GLN A 1 139 ? 5.166 43.480 35.620 1.00 11.34 ? 139 GLN A CA 1
+ATOM 1070 C C . GLN A 1 139 ? 5.348 42.011 35.458 1.00 15.03 ? 139 GLN A C 1
+ATOM 1071 O O . GLN A 1 139 ? 6.205 41.553 34.701 1.00 13.36 ? 139 GLN A O 1
+ATOM 1072 C CB . GLN A 1 139 ? 6.000 44.019 36.744 1.00 9.59 ? 139 GLN A CB 1
+ATOM 1073 C CG . GLN A 1 139 ? 5.984 45.575 36.754 1.00 11.41 ? 139 GLN A CG 1
+ATOM 1074 C CD . GLN A 1 139 ? 6.363 46.211 38.066 1.00 13.09 ? 139 GLN A CD 1
+ATOM 1075 O OE1 . GLN A 1 139 ? 6.349 45.576 39.123 1.00 16.98 ? 139 GLN A OE1 1
+ATOM 1076 N NE2 . GLN A 1 139 ? 6.680 47.506 38.031 1.00 16.26 ? 139 GLN A NE2 1
+ATOM 1077 N N . LEU A 1 140 ? 4.544 41.241 36.145 1.00 13.32 ? 140 LEU A N 1
+ATOM 1078 C CA . LEU A 1 140 ? 4.617 39.756 36.020 1.00 10.73 ? 140 LEU A CA 1
+ATOM 1079 C C . LEU A 1 140 ? 4.310 39.334 34.605 1.00 11.71 ? 140 LEU A C 1
+ATOM 1080 O O . LEU A 1 140 ? 4.966 38.467 33.997 1.00 12.90 ? 140 LEU A O 1
+ATOM 1081 C CB . LEU A 1 140 ? 3.668 39.083 37.052 1.00 10.99 ? 140 LEU A CB 1
+ATOM 1082 C CG . LEU A 1 140 ? 3.494 37.588 36.920 1.00 14.62 ? 140 LEU A CG 1
+ATOM 1083 C CD1 . LEU A 1 140 ? 4.814 36.901 37.152 1.00 11.35 ? 140 LEU A CD1 1
+ATOM 1084 C CD2 . LEU A 1 140 ? 2.534 37.211 38.069 1.00 15.80 ? 140 LEU A CD2 1
+ATOM 1085 N N . LYS A 1 141 ? 3.259 39.920 34.056 1.00 9.28 ? 141 LYS A N 1
+ATOM 1086 C CA . LYS A 1 141 ? 2.898 39.628 32.731 1.00 10.10 ? 141 LYS A CA 1
+ATOM 1087 C C . LYS A 1 141 ? 4.073 39.924 31.781 1.00 12.14 ? 141 LYS A C 1
+ATOM 1088 O O . LYS A 1 141 ? 4.397 39.088 30.920 1.00 11.64 ? 141 LYS A O 1
+ATOM 1089 C CB . LYS A 1 141 ? 1.614 40.363 32.335 1.00 8.82 ? 141 LYS A CB 1
+ATOM 1090 C CG . LYS A 1 141 ? 0.974 39.794 31.105 1.00 10.82 ? 141 LYS A CG 1
+ATOM 1091 C CD . LYS A 1 141 ? -0.216 40.597 30.569 1.00 10.76 ? 141 LYS A CD 1
+ATOM 1092 C CE . LYS A 1 141 ? -0.929 39.858 29.454 1.00 14.39 ? 141 LYS A CE 1
+ATOM 1093 N NZ . LYS A 1 141 ? -2.101 40.577 28.908 1.00 15.09 ? 141 LYS A NZ 1
+ATOM 1094 N N . GLY A 1 142 ? 4.624 41.130 31.930 1.00 12.38 ? 142 GLY A N 1
+ATOM 1095 C CA . GLY A 1 142 ? 5.742 41.594 31.099 1.00 12.66 ? 142 GLY A CA 1
+ATOM 1096 C C . GLY A 1 142 ? 6.881 40.616 31.217 1.00 11.62 ? 142 GLY A C 1
+ATOM 1097 O O . GLY A 1 142 ? 7.495 40.215 30.210 1.00 12.18 ? 142 GLY A O 1
+ATOM 1098 N N . GLY A 1 143 ? 7.159 40.169 32.418 1.00 9.74 ? 143 GLY A N 1
+ATOM 1099 C CA . GLY A 1 143 ? 8.218 39.202 32.657 1.00 14.48 ? 143 GLY A CA 1
+ATOM 1100 C C . GLY A 1 143 ? 8.051 37.904 31.920 1.00 13.81 ? 143 GLY A C 1
+ATOM 1101 O O . GLY A 1 143 ? 9.021 37.355 31.382 1.00 12.19 ? 143 GLY A O 1
+ATOM 1102 N N . ILE A 1 144 ? 6.846 37.409 31.898 1.00 8.39 ? 144 ILE A N 1
+ATOM 1103 C CA . ILE A 1 144 ? 6.557 36.181 31.246 1.00 6.98 ? 144 ILE A CA 1
+ATOM 1104 C C . ILE A 1 144 ? 6.741 36.370 29.785 1.00 8.01 ? 144 ILE A C 1
+ATOM 1105 O O . ILE A 1 144 ? 7.173 35.506 29.060 1.00 11.88 ? 144 ILE A O 1
+ATOM 1106 C CB . ILE A 1 144 ? 5.128 35.759 31.589 1.00 9.85 ? 144 ILE A CB 1
+ATOM 1107 C CG1 . ILE A 1 144 ? 4.967 35.475 33.057 1.00 9.90 ? 144 ILE A CG1 1
+ATOM 1108 C CG2 . ILE A 1 144 ? 4.574 34.630 30.708 1.00 12.71 ? 144 ILE A CG2 1
+ATOM 1109 C CD1 . ILE A 1 144 ? 3.490 35.333 33.443 1.00 15.15 ? 144 ILE A CD1 1
+ATOM 1110 N N . SER A 1 145 ? 6.407 37.517 29.253 1.00 7.89 ? 145 SER A N 1
+ATOM 1111 C CA . SER A 1 145 ? 6.550 37.780 27.834 1.00 6.17 ? 145 SER A CA 1
+ATOM 1112 C C . SER A 1 145 ? 7.998 37.833 27.414 1.00 10.93 ? 145 SER A C 1
+ATOM 1113 O O . SER A 1 145 ? 8.372 37.327 26.353 1.00 11.62 ? 145 SER A O 1
+ATOM 1114 C CB . SER A 1 145 ? 5.927 39.132 27.559 1.00 10.41 ? 145 SER A CB 1
+ATOM 1115 O OG . SER A 1 145 ? 5.638 39.172 26.195 1.00 12.14 ? 145 SER A OG 1
+ATOM 1116 N N . ALA A 1 146 ? 8.782 38.379 28.289 1.00 8.23 ? 146 ALA A N 1
+ATOM 1117 C CA . ALA A 1 146 ? 10.243 38.482 28.046 1.00 8.33 ? 146 ALA A CA 1
+ATOM 1118 C C . ALA A 1 146 ? 10.930 37.131 28.057 1.00 17.20 ? 146 ALA A C 1
+ATOM 1119 O O . ALA A 1 146 ? 11.990 36.891 27.434 1.00 12.42 ? 146 ALA A O 1
+ATOM 1120 C CB . ALA A 1 146 ? 10.866 39.340 29.088 1.00 13.06 ? 146 ALA A CB 1
+ATOM 1121 N N . TYR A 1 147 ? 10.359 36.217 28.803 1.00 11.41 ? 147 TYR A N 1
+ATOM 1122 C CA . TYR A 1 147 ? 10.897 34.856 28.905 1.00 12.67 ? 147 TYR A CA 1
+ATOM 1123 C C . TYR A 1 147 ? 11.072 34.244 27.517 1.00 16.62 ? 147 TYR A C 1
+ATOM 1124 O O . TYR A 1 147 ? 12.004 33.488 27.210 1.00 17.26 ? 147 TYR A O 1
+ATOM 1125 C CB . TYR A 1 147 ? 9.976 33.931 29.722 1.00 11.81 ? 147 TYR A CB 1
+ATOM 1126 C CG . TYR A 1 147 ? 10.521 32.552 29.965 1.00 7.41 ? 147 TYR A CG 1
+ATOM 1127 C CD1 . TYR A 1 147 ? 11.359 32.328 31.033 1.00 6.77 ? 147 TYR A CD1 1
+ATOM 1128 C CD2 . TYR A 1 147 ? 10.123 31.483 29.164 1.00 9.53 ? 147 TYR A CD2 1
+ATOM 1129 C CE1 . TYR A 1 147 ? 11.837 31.041 31.260 1.00 12.28 ? 147 TYR A CE1 1
+ATOM 1130 C CE2 . TYR A 1 147 ? 10.584 30.200 29.413 1.00 10.85 ? 147 TYR A CE2 1
+ATOM 1131 C CZ . TYR A 1 147 ? 11.455 29.992 30.452 1.00 12.75 ? 147 TYR A CZ 1
+ATOM 1132 O OH . TYR A 1 147 ? 11.925 28.718 30.694 1.00 14.20 ? 147 TYR A OH 1
+ATOM 1133 N N . ASN A 1 148 ? 10.138 34.560 26.671 1.00 9.24 ? 148 ASN A N 1
+ATOM 1134 C CA . ASN A 1 148 ? 10.140 34.077 25.313 1.00 8.45 ? 148 ASN A CA 1
+ATOM 1135 C C . ASN A 1 148 ? 10.945 34.912 24.335 1.00 17.21 ? 148 ASN A C 1
+ATOM 1136 O O . ASN A 1 148 ? 11.688 34.388 23.500 1.00 18.88 ? 148 ASN A O 1
+ATOM 1137 C CB . ASN A 1 148 ? 8.729 34.052 24.740 1.00 9.68 ? 148 ASN A CB 1
+ATOM 1138 C CG . ASN A 1 148 ? 8.634 33.595 23.348 1.00 12.54 ? 148 ASN A CG 1
+ATOM 1139 O OD1 . ASN A 1 148 ? 8.359 34.397 22.493 1.00 13.95 ? 148 ASN A OD1 1
+ATOM 1140 N ND2 . ASN A 1 148 ? 8.787 32.289 23.108 1.00 14.40 ? 148 ASN A ND2 1
+ATOM 1141 N N . ALA A 1 149 ? 10.756 36.243 24.393 1.00 15.46 ? 149 ALA A N 1
+ATOM 1142 C CA . ALA A 1 149 ? 11.388 37.137 23.451 1.00 12.87 ? 149 ALA A CA 1
+ATOM 1143 C C . ALA A 1 149 ? 12.417 38.103 23.921 1.00 11.58 ? 149 ALA A C 1
+ATOM 1144 O O . ALA A 1 149 ? 12.876 38.874 23.091 1.00 16.69 ? 149 ALA A O 1
+ATOM 1145 C CB . ALA A 1 149 ? 10.329 37.968 22.830 1.00 14.34 ? 149 ALA A CB 1
+ATOM 1146 N N . GLY A 1 150 ? 12.796 38.078 25.153 1.00 13.95 ? 150 GLY A N 1
+ATOM 1147 C CA . GLY A 1 150 ? 13.749 38.992 25.718 1.00 16.34 ? 150 GLY A CA 1
+ATOM 1148 C C . GLY A 1 150 ? 13.042 40.303 26.139 1.00 12.21 ? 150 GLY A C 1
+ATOM 1149 O O . GLY A 1 150 ? 11.954 40.656 25.689 1.00 15.17 ? 150 GLY A O 1
+ATOM 1150 N N . ALA A 1 151 ? 13.657 41.014 27.052 1.00 14.83 ? 151 ALA A N 1
+ATOM 1151 C CA . ALA A 1 151 ? 13.149 42.253 27.602 1.00 13.39 ? 151 ALA A CA 1
+ATOM 1152 C C . ALA A 1 151 ? 13.083 43.382 26.659 1.00 14.55 ? 151 ALA A C 1
+ATOM 1153 O O . ALA A 1 151 ? 12.256 44.297 26.808 1.00 15.50 ? 151 ALA A O 1
+ATOM 1154 C CB . ALA A 1 151 ? 13.789 42.642 28.893 1.00 21.31 ? 151 ALA A CB 1
+ATOM 1155 N N . GLY A 1 152 ? 13.920 43.318 25.637 1.00 14.14 ? 152 GLY A N 1
+ATOM 1156 C CA . GLY A 1 152 ? 13.881 44.382 24.703 1.00 14.22 ? 152 GLY A CA 1
+ATOM 1157 C C . GLY A 1 152 ? 12.607 44.429 23.942 1.00 13.94 ? 152 GLY A C 1
+ATOM 1158 O O . GLY A 1 152 ? 12.228 45.471 23.413 1.00 17.52 ? 152 GLY A O 1
+ATOM 1159 N N . ASN A 1 153 ? 11.925 43.293 23.880 1.00 9.75 ? 153 ASN A N 1
+ATOM 1160 C CA . ASN A 1 153 ? 10.671 43.179 23.137 1.00 10.90 ? 153 ASN A CA 1
+ATOM 1161 C C . ASN A 1 153 ? 9.481 43.781 23.913 1.00 9.55 ? 153 ASN A C 1
+ATOM 1162 O O . ASN A 1 153 ? 8.411 43.961 23.334 1.00 13.79 ? 153 ASN A O 1
+ATOM 1163 C CB . ASN A 1 153 ? 10.354 41.678 22.806 1.00 13.70 ? 153 ASN A CB 1
+ATOM 1164 C CG . ASN A 1 153 ? 9.341 41.550 21.703 1.00 15.14 ? 153 ASN A CG 1
+ATOM 1165 O OD1 . ASN A 1 153 ? 9.583 42.050 20.605 1.00 17.12 ? 153 ASN A OD1 1
+ATOM 1166 N ND2 . ASN A 1 153 ? 8.152 40.981 21.943 1.00 13.26 ? 153 ASN A ND2 1
+ATOM 1167 N N . VAL A 1 154 ? 9.657 44.046 25.189 1.00 10.00 ? 154 VAL A N 1
+ATOM 1168 C CA . VAL A 1 154 ? 8.597 44.619 26.001 1.00 7.86 ? 154 VAL A CA 1
+ATOM 1169 C C . VAL A 1 154 ? 8.771 46.119 26.047 1.00 6.65 ? 154 VAL A C 1
+ATOM 1170 O O . VAL A 1 154 ? 9.553 46.680 26.763 1.00 14.03 ? 154 VAL A O 1
+ATOM 1171 C CB . VAL A 1 154 ? 8.567 43.995 27.355 1.00 10.60 ? 154 VAL A CB 1
+ATOM 1172 C CG1 . VAL A 1 154 ? 7.404 44.565 28.216 1.00 12.57 ? 154 VAL A CG1 1
+ATOM 1173 C CG2 . VAL A 1 154 ? 8.551 42.468 27.237 1.00 10.66 ? 154 VAL A CG2 1
+ATOM 1174 N N . ARG A 1 155 ? 8.010 46.785 25.261 1.00 9.47 ? 155 ARG A N 1
+ATOM 1175 C CA . ARG A 1 155 ? 8.116 48.241 25.191 1.00 12.25 ? 155 ARG A CA 1
+ATOM 1176 C C . ARG A 1 155 ? 6.871 48.954 25.684 1.00 16.36 ? 155 ARG A C 1
+ATOM 1177 O O . ARG A 1 155 ? 6.897 50.172 25.811 1.00 15.27 ? 155 ARG A O 1
+ATOM 1178 C CB . ARG A 1 155 ? 8.333 48.665 23.734 1.00 14.95 ? 155 ARG A CB 1
+ATOM 1179 C CG . ARG A 1 155 ? 9.545 48.076 23.004 1.00 21.52 ? 155 ARG A CG 1
+ATOM 1180 C CD . ARG A 1 155 ? 9.577 48.535 21.549 1.00 20.75 ? 155 ARG A CD 1
+ATOM 1181 N NE . ARG A 1 155 ? 10.077 47.451 20.676 1.00 29.74 ? 155 ARG A NE 1
+ATOM 1182 C CZ . ARG A 1 155 ? 9.502 47.150 19.510 1.00 43.48 ? 155 ARG A CZ 1
+ATOM 1183 N NH1 . ARG A 1 155 ? 8.458 47.893 19.144 1.00 45.09 ? 155 ARG A NH1 1
+ATOM 1184 N NH2 . ARG A 1 155 ? 9.928 46.117 18.704 1.00 41.89 ? 155 ARG A NH2 1
+ATOM 1185 N N . SER A 1 156 ? 5.803 48.205 25.950 1.00 15.41 ? 156 SER A N 1
+ATOM 1186 C CA . SER A 1 156 ? 4.504 48.696 26.426 1.00 12.79 ? 156 SER A CA 1
+ATOM 1187 C C . SER A 1 156 ? 3.703 47.567 27.047 1.00 17.04 ? 156 SER A C 1
+ATOM 1188 O O . SER A 1 156 ? 4.006 46.409 26.800 1.00 16.19 ? 156 SER A O 1
+ATOM 1189 C CB . SER A 1 156 ? 3.675 49.219 25.287 1.00 13.94 ? 156 SER A CB 1
+ATOM 1190 O OG . SER A 1 156 ? 3.123 48.155 24.541 1.00 17.75 ? 156 SER A OG 1
+ATOM 1191 N N . TYR A 1 157 ? 2.616 47.894 27.774 1.00 16.77 ? 157 TYR A N 1
+ATOM 1192 C CA . TYR A 1 157 ? 1.752 46.878 28.357 1.00 12.73 ? 157 TYR A CA 1
+ATOM 1193 C C . TYR A 1 157 ? 0.851 46.229 27.350 1.00 7.39 ? 157 TYR A C 1
+ATOM 1194 O O . TYR A 1 157 ? 0.699 45.004 27.239 1.00 14.51 ? 157 TYR A O 1
+ATOM 1195 C CB . TYR A 1 157 ? 0.984 47.486 29.596 1.00 15.06 ? 157 TYR A CB 1
+ATOM 1196 C CG . TYR A 1 157 ? 0.216 46.370 30.294 1.00 11.70 ? 157 TYR A CG 1
+ATOM 1197 C CD1 . TYR A 1 157 ? 0.892 45.489 31.113 1.00 17.46 ? 157 TYR A CD1 1
+ATOM 1198 C CD2 . TYR A 1 157 ? -1.131 46.147 30.068 1.00 20.70 ? 157 TYR A CD2 1
+ATOM 1199 C CE1 . TYR A 1 157 ? 0.271 44.380 31.689 1.00 16.62 ? 157 TYR A CE1 1
+ATOM 1200 C CE2 . TYR A 1 157 ? -1.788 45.075 30.669 1.00 19.58 ? 157 TYR A CE2 1
+ATOM 1201 C CZ . TYR A 1 157 ? -1.094 44.207 31.486 1.00 21.43 ? 157 TYR A CZ 1
+ATOM 1202 O OH . TYR A 1 157 ? -1.741 43.134 32.083 1.00 24.26 ? 157 TYR A OH 1
+ATOM 1203 N N . ALA A 1 158 ? 0.206 47.052 26.558 1.00 13.89 ? 158 ALA A N 1
+ATOM 1204 C CA . ALA A 1 158 ? -0.747 46.598 25.613 1.00 11.54 ? 158 ALA A CA 1
+ATOM 1205 C C . ALA A 1 158 ? -0.251 45.730 24.505 1.00 18.33 ? 158 ALA A C 1
+ATOM 1206 O O . ALA A 1 158 ? -0.979 44.837 24.129 1.00 16.10 ? 158 ALA A O 1
+ATOM 1207 C CB . ALA A 1 158 ? -1.522 47.750 25.047 1.00 17.79 ? 158 ALA A CB 1
+ATOM 1208 N N . ARG A 1 159 ? 0.965 45.989 23.952 1.00 15.58 ? 159 ARG A N 1
+ATOM 1209 C CA . ARG A 1 159 ? 1.458 45.197 22.834 1.00 13.95 ? 159 ARG A CA 1
+ATOM 1210 C C . ARG A 1 159 ? 2.652 44.279 23.093 1.00 14.35 ? 159 ARG A C 1
+ATOM 1211 O O . ARG A 1 159 ? 3.328 43.764 22.176 1.00 13.35 ? 159 ARG A O 1
+ATOM 1212 C CB . ARG A 1 159 ? 1.850 46.209 21.733 1.00 14.65 ? 159 ARG A CB 1
+ATOM 1213 C CG . ARG A 1 159 ? 0.635 46.864 21.092 1.00 15.17 ? 159 ARG A CG 1
+ATOM 1214 C CD . ARG A 1 159 ? 0.971 48.159 20.333 1.00 15.84 ? 159 ARG A CD 1
+ATOM 1215 N NE . ARG A 1 159 ? 1.722 49.113 21.139 1.00 15.16 ? 159 ARG A NE 1
+ATOM 1216 C CZ . ARG A 1 159 ? 1.107 49.943 21.976 1.00 31.69 ? 159 ARG A CZ 1
+ATOM 1217 N NH1 . ARG A 1 159 ? -0.199 49.998 22.085 1.00 31.41 ? 159 ARG A NH1 1
+ATOM 1218 N NH2 . ARG A 1 159 ? 1.782 50.759 22.722 1.00 29.79 ? 159 ARG A NH2 1
+ATOM 1219 N N . MET A 1 160 ? 2.912 44.041 24.356 1.00 9.14 ? 160 MET A N 1
+ATOM 1220 C CA . MET A 1 160 ? 4.066 43.277 24.767 1.00 8.92 ? 160 MET A CA 1
+ATOM 1221 C C . MET A 1 160 ? 4.232 41.984 24.057 1.00 22.32 ? 160 MET A C 1
+ATOM 1222 O O . MET A 1 160 ? 5.371 41.603 23.785 1.00 14.41 ? 160 MET A O 1
+ATOM 1223 C CB . MET A 1 160 ? 4.123 43.060 26.274 1.00 15.86 ? 160 MET A CB 1
+ATOM 1224 C CG . MET A 1 160 ? 3.024 42.114 26.799 1.00 16.50 ? 160 MET A CG 1
+ATOM 1225 S SD . MET A 1 160 ? 3.174 41.658 28.539 1.00 12.47 ? 160 MET A SD 1
+ATOM 1226 C CE . MET A 1 160 ? 3.045 43.247 29.325 1.00 16.46 ? 160 MET A CE 1
+ATOM 1227 N N . ASP A 1 161 ? 3.115 41.303 23.793 1.00 11.42 ? 161 ASP A N 1
+ATOM 1228 C CA . ASP A 1 161 ? 3.210 39.962 23.189 1.00 8.26 ? 161 ASP A CA 1
+ATOM 1229 C C . ASP A 1 161 ? 3.435 39.966 21.734 1.00 10.49 ? 161 ASP A C 1
+ATOM 1230 O O . ASP A 1 161 ? 3.726 38.897 21.207 1.00 11.98 ? 161 ASP A O 1
+ATOM 1231 C CB . ASP A 1 161 ? 2.010 39.023 23.476 1.00 13.75 ? 161 ASP A CB 1
+ATOM 1232 C CG . ASP A 1 161 ? 2.024 38.221 24.741 1.00 12.60 ? 161 ASP A CG 1
+ATOM 1233 O OD1 . ASP A 1 161 ? 3.163 38.115 25.397 1.00 9.73 ? 161 ASP A OD1 1
+ATOM 1234 O OD2 . ASP A 1 161 ? 0.983 37.703 25.149 1.00 13.69 ? 161 ASP A OD2 1
+ATOM 1235 N N . ILE A 1 162 ? 3.349 41.102 21.094 1.00 12.99 ? 162 ILE A N 1
+ATOM 1236 C CA . ILE A 1 162 ? 3.606 41.123 19.646 1.00 9.75 ? 162 ILE A CA 1
+ATOM 1237 C C . ILE A 1 162 ? 5.059 40.919 19.465 1.00 10.91 ? 162 ILE A C 1
+ATOM 1238 O O . ILE A 1 162 ? 5.882 41.563 20.123 1.00 13.91 ? 162 ILE A O 1
+ATOM 1239 C CB . ILE A 1 162 ? 3.129 42.366 18.980 1.00 11.49 ? 162 ILE A CB 1
+ATOM 1240 C CG1 . ILE A 1 162 ? 1.597 42.331 19.053 1.00 19.25 ? 162 ILE A CG1 1
+ATOM 1241 C CG2 . ILE A 1 162 ? 3.474 42.316 17.507 1.00 18.13 ? 162 ILE A CG2 1
+ATOM 1242 C CD1 . ILE A 1 162 ? 1.071 43.743 18.869 1.00 35.65 ? 162 ILE A CD1 1
+ATOM 1243 N N . GLY A 1 163 ? 5.365 39.905 18.685 1.00 13.97 ? 163 GLY A N 1
+ATOM 1244 C CA . GLY A 1 163 ? 6.767 39.595 18.599 1.00 13.09 ? 163 GLY A CA 1
+ATOM 1245 C C . GLY A 1 163 ? 7.197 38.332 19.305 1.00 19.41 ? 163 GLY A C 1
+ATOM 1246 O O . GLY A 1 163 ? 8.300 37.804 19.082 1.00 16.15 ? 163 GLY A O 1
+ATOM 1247 N N . THR A 1 164 ? 6.382 37.869 20.245 1.00 14.42 ? 164 THR A N 1
+ATOM 1248 C CA . THR A 1 164 ? 6.678 36.614 20.853 1.00 7.95 ? 164 THR A CA 1
+ATOM 1249 C C . THR A 1 164 ? 6.164 35.552 19.913 1.00 10.40 ? 164 THR A C 1
+ATOM 1250 O O . THR A 1 164 ? 5.394 35.774 18.967 1.00 11.62 ? 164 THR A O 1
+ATOM 1251 C CB . THR A 1 164 ? 5.921 36.468 22.202 1.00 14.05 ? 164 THR A CB 1
+ATOM 1252 O OG1 . THR A 1 164 ? 4.514 36.534 21.979 1.00 12.74 ? 164 THR A OG1 1
+ATOM 1253 C CG2 . THR A 1 164 ? 6.347 37.560 23.156 1.00 13.35 ? 164 THR A CG2 1
+ATOM 1254 N N . THR A 1 165 ? 6.483 34.290 20.230 1.00 13.95 ? 165 THR A N 1
+ATOM 1255 C CA . THR A 1 165 ? 5.960 33.186 19.445 1.00 13.14 ? 165 THR A CA 1
+ATOM 1256 C C . THR A 1 165 ? 4.443 33.237 19.422 1.00 14.28 ? 165 THR A C 1
+ATOM 1257 O O . THR A 1 165 ? 3.800 33.245 20.447 1.00 12.10 ? 165 THR A O 1
+ATOM 1258 C CB . THR A 1 165 ? 6.433 31.837 20.006 1.00 16.23 ? 165 THR A CB 1
+ATOM 1259 O OG1 . THR A 1 165 ? 7.846 31.892 20.130 1.00 19.57 ? 165 THR A OG1 1
+ATOM 1260 C CG2 . THR A 1 165 ? 6.046 30.705 19.083 1.00 16.08 ? 165 THR A CG2 1
+ATOM 1261 N N . HIS A 1 166 ? 3.880 33.238 18.273 1.00 13.48 ? 166 HIS A N 1
+ATOM 1262 C CA . HIS A 1 166 ? 2.426 33.314 18.066 1.00 14.94 ? 166 HIS A CA 1
+ATOM 1263 C C . HIS A 1 166 ? 1.796 34.593 18.507 1.00 14.77 ? 166 HIS A C 1
+ATOM 1264 O O . HIS A 1 166 ? 0.574 34.695 18.514 1.00 16.50 ? 166 HIS A O 1
+ATOM 1265 C CB . HIS A 1 166 ? 1.618 32.152 18.606 1.00 16.79 ? 166 HIS A CB 1
+ATOM 1266 C CG . HIS A 1 166 ? 2.121 30.830 18.147 1.00 20.05 ? 166 HIS A CG 1
+ATOM 1267 N ND1 . HIS A 1 166 ? 1.902 29.697 18.913 1.00 21.07 ? 166 HIS A ND1 1
+ATOM 1268 C CD2 . HIS A 1 166 ? 2.784 30.498 17.009 1.00 20.99 ? 166 HIS A CD2 1
+ATOM 1269 C CE1 . HIS A 1 166 ? 2.455 28.688 18.243 1.00 25.55 ? 166 HIS A CE1 1
+ATOM 1270 N NE2 . HIS A 1 166 ? 2.970 29.141 17.102 1.00 23.23 ? 166 HIS A NE2 1
+ATOM 1271 N N . ASP A 1 167 ? 2.628 35.542 18.848 1.00 11.83 ? 167 ASP A N 1
+ATOM 1272 C CA . ASP A 1 167 ? 2.171 36.837 19.288 1.00 11.20 ? 167 ASP A CA 1
+ATOM 1273 C C . ASP A 1 167 ? 1.218 36.724 20.467 1.00 18.69 ? 167 ASP A C 1
+ATOM 1274 O O . ASP A 1 167 ? 0.299 37.574 20.598 1.00 15.93 ? 167 ASP A O 1
+ATOM 1275 C CB . ASP A 1 167 ? 1.455 37.631 18.246 1.00 14.26 ? 167 ASP A CB 1
+ATOM 1276 C CG . ASP A 1 167 ? 2.350 38.098 17.110 1.00 19.59 ? 167 ASP A CG 1
+ATOM 1277 O OD1 . ASP A 1 167 ? 3.555 38.417 17.382 1.00 15.92 ? 167 ASP A OD1 1
+ATOM 1278 O OD2 . ASP A 1 167 ? 1.983 38.178 15.994 1.00 28.61 ? 167 ASP A OD2 1
+ATOM 1279 N N . ASP A 1 168 ? 1.440 35.718 21.339 1.00 15.36 ? 168 ASP A N 1
+ATOM 1280 C CA . ASP A 1 168 ? 0.517 35.559 22.462 1.00 11.36 ? 168 ASP A CA 1
+ATOM 1281 C C . ASP A 1 168 ? 1.083 34.966 23.678 1.00 10.56 ? 168 ASP A C 1
+ATOM 1282 O O . ASP A 1 168 ? 0.338 34.462 24.509 1.00 13.14 ? 168 ASP A O 1
+ATOM 1283 C CB . ASP A 1 168 ? -0.615 34.668 21.947 1.00 11.82 ? 168 ASP A CB 1
+ATOM 1284 C CG . ASP A 1 168 ? -0.257 33.238 21.663 1.00 12.60 ? 168 ASP A CG 1
+ATOM 1285 O OD1 . ASP A 1 168 ? 1.006 32.964 21.822 1.00 12.14 ? 168 ASP A OD1 1
+ATOM 1286 O OD2 . ASP A 1 168 ? -1.062 32.395 21.324 1.00 15.27 ? 168 ASP A OD2 1
+ATOM 1287 N N . TYR A 1 169 ? 2.407 34.953 23.755 1.00 7.84 ? 169 TYR A N 1
+ATOM 1288 C CA . TYR A 1 169 ? 3.061 34.284 24.807 1.00 9.92 ? 169 TYR A CA 1
+ATOM 1289 C C . TYR A 1 169 ? 2.494 34.360 26.220 1.00 9.69 ? 169 TYR A C 1
+ATOM 1290 O O . TYR A 1 169 ? 2.020 33.388 26.856 1.00 10.61 ? 169 TYR A O 1
+ATOM 1291 C CB . TYR A 1 169 ? 4.613 34.261 24.654 1.00 10.43 ? 169 TYR A CB 1
+ATOM 1292 C CG . TYR A 1 169 ? 5.350 33.259 25.500 1.00 7.39 ? 169 TYR A CG 1
+ATOM 1293 C CD1 . TYR A 1 169 ? 5.702 33.550 26.771 1.00 8.35 ? 169 TYR A CD1 1
+ATOM 1294 C CD2 . TYR A 1 169 ? 5.649 31.952 25.038 1.00 7.96 ? 169 TYR A CD2 1
+ATOM 1295 C CE1 . TYR A 1 169 ? 6.348 32.620 27.597 1.00 9.49 ? 169 TYR A CE1 1
+ATOM 1296 C CE2 . TYR A 1 169 ? 6.273 31.026 25.805 1.00 5.94 ? 169 TYR A CE2 1
+ATOM 1297 C CZ . TYR A 1 169 ? 6.613 31.368 27.115 1.00 6.87 ? 169 TYR A CZ 1
+ATOM 1298 O OH . TYR A 1 169 ? 7.264 30.502 27.912 1.00 15.33 ? 169 TYR A OH 1
+ATOM 1299 N N . ALA A 1 170 ? 2.610 35.535 26.726 1.00 6.88 ? 170 ALA A N 1
+ATOM 1300 C CA . ALA A 1 170 ? 2.192 35.778 28.063 1.00 7.44 ? 170 ALA A CA 1
+ATOM 1301 C C . ALA A 1 170 ? 0.683 35.689 28.232 1.00 9.00 ? 170 ALA A C 1
+ATOM 1302 O O . ALA A 1 170 ? 0.246 35.184 29.279 1.00 10.02 ? 170 ALA A O 1
+ATOM 1303 C CB . ALA A 1 170 ? 2.671 37.157 28.495 1.00 9.63 ? 170 ALA A CB 1
+ATOM 1304 N N . ASN A 1 171 ? -0.060 36.154 27.271 1.00 12.11 ? 171 ASN A N 1
+ATOM 1305 C CA . ASN A 1 171 ? -1.525 36.069 27.376 1.00 11.14 ? 171 ASN A CA 1
+ATOM 1306 C C . ASN A 1 171 ? -1.910 34.601 27.511 1.00 12.47 ? 171 ASN A C 1
+ATOM 1307 O O . ASN A 1 171 ? -2.704 34.173 28.343 1.00 13.58 ? 171 ASN A O 1
+ATOM 1308 C CB . ASN A 1 171 ? -2.223 36.682 26.176 1.00 9.27 ? 171 ASN A CB 1
+ATOM 1309 C CG . ASN A 1 171 ? -2.410 38.178 26.357 1.00 14.00 ? 171 ASN A CG 1
+ATOM 1310 O OD1 . ASN A 1 171 ? -3.048 38.704 27.285 1.00 14.01 ? 171 ASN A OD1 1
+ATOM 1311 N ND2 . ASN A 1 171 ? -1.718 38.915 25.522 1.00 18.44 ? 171 ASN A ND2 1
+ATOM 1312 N N . ASP A 1 172 ? -1.354 33.760 26.702 1.00 6.81 ? 172 ASP A N 1
+ATOM 1313 C CA . ASP A 1 172 ? -1.622 32.291 26.781 1.00 7.70 ? 172 ASP A CA 1
+ATOM 1314 C C . ASP A 1 172 ? -1.159 31.685 28.063 1.00 12.02 ? 172 ASP A C 1
+ATOM 1315 O O . ASP A 1 172 ? -1.894 30.990 28.781 1.00 10.81 ? 172 ASP A O 1
+ATOM 1316 C CB . ASP A 1 172 ? -1.076 31.576 25.518 1.00 9.90 ? 172 ASP A CB 1
+ATOM 1317 C CG . ASP A 1 172 ? -1.264 30.108 25.397 1.00 13.39 ? 172 ASP A CG 1
+ATOM 1318 O OD1 . ASP A 1 172 ? -2.320 29.632 25.999 1.00 12.22 ? 172 ASP A OD1 1
+ATOM 1319 O OD2 . ASP A 1 172 ? -0.500 29.393 24.788 1.00 11.73 ? 172 ASP A OD2 1
+ATOM 1320 N N . VAL A 1 173 ? 0.078 31.920 28.451 1.00 7.94 ? 173 VAL A N 1
+ATOM 1321 C CA . VAL A 1 173 ? 0.567 31.393 29.657 1.00 6.61 ? 173 VAL A CA 1
+ATOM 1322 C C . VAL A 1 173 ? -0.228 31.789 30.853 1.00 7.36 ? 173 VAL A C 1
+ATOM 1323 O O . VAL A 1 173 ? -0.467 30.982 31.741 1.00 9.41 ? 173 VAL A O 1
+ATOM 1324 C CB . VAL A 1 173 ? 2.044 31.749 29.802 1.00 9.78 ? 173 VAL A CB 1
+ATOM 1325 C CG1 . VAL A 1 173 ? 2.542 31.462 31.169 1.00 8.27 ? 173 VAL A CG1 1
+ATOM 1326 C CG2 . VAL A 1 173 ? 2.885 30.957 28.777 1.00 13.24 ? 173 VAL A CG2 1
+ATOM 1327 N N . VAL A 1 174 ? -0.606 33.045 30.900 1.00 7.65 ? 174 VAL A N 1
+ATOM 1328 C CA . VAL A 1 174 ? -1.385 33.521 32.043 1.00 10.64 ? 174 VAL A CA 1
+ATOM 1329 C C . VAL A 1 174 ? -2.716 32.798 32.133 1.00 6.83 ? 174 VAL A C 1
+ATOM 1330 O O . VAL A 1 174 ? -3.136 32.382 33.230 1.00 11.07 ? 174 VAL A O 1
+ATOM 1331 C CB . VAL A 1 174 ? -1.541 35.049 31.906 1.00 13.43 ? 174 VAL A CB 1
+ATOM 1332 C CG1 . VAL A 1 174 ? -2.643 35.586 32.815 1.00 10.56 ? 174 VAL A CG1 1
+ATOM 1333 C CG2 . VAL A 1 174 ? -0.242 35.726 32.336 1.00 12.18 ? 174 VAL A CG2 1
+ATOM 1334 N N . ALA A 1 175 ? -3.369 32.582 31.024 1.00 7.14 ? 175 ALA A N 1
+ATOM 1335 C CA . ALA A 1 175 ? -4.667 31.888 30.997 1.00 6.25 ? 175 ALA A CA 1
+ATOM 1336 C C . ALA A 1 175 ? -4.513 30.450 31.429 1.00 14.36 ? 175 ALA A C 1
+ATOM 1337 O O . ALA A 1 175 ? -5.332 29.925 32.232 1.00 12.24 ? 175 ALA A O 1
+ATOM 1338 C CB . ALA A 1 175 ? -5.335 31.973 29.662 1.00 9.67 ? 175 ALA A CB 1
+ATOM 1339 N N . ARG A 1 176 ? -3.411 29.812 30.947 1.00 9.31 ? 176 ARG A N 1
+ATOM 1340 C CA . ARG A 1 176 ? -3.112 28.435 31.338 1.00 8.54 ? 176 ARG A CA 1
+ATOM 1341 C C . ARG A 1 176 ? -2.847 28.372 32.804 1.00 11.40 ? 176 ARG A C 1
+ATOM 1342 O O . ARG A 1 176 ? -3.254 27.454 33.535 1.00 11.36 ? 176 ARG A O 1
+ATOM 1343 C CB . ARG A 1 176 ? -1.945 27.771 30.619 1.00 7.93 ? 176 ARG A CB 1
+ATOM 1344 C CG . ARG A 1 176 ? -2.241 27.626 29.158 1.00 9.31 ? 176 ARG A CG 1
+ATOM 1345 C CD . ARG A 1 176 ? -1.124 26.865 28.441 1.00 8.04 ? 176 ARG A CD 1
+ATOM 1346 N NE . ARG A 1 176 ? -1.156 27.132 27.033 1.00 9.26 ? 176 ARG A NE 1
+ATOM 1347 C CZ . ARG A 1 176 ? -0.665 26.314 26.112 1.00 8.61 ? 176 ARG A CZ 1
+ATOM 1348 N NH1 . ARG A 1 176 ? -0.097 25.137 26.389 1.00 9.89 ? 176 ARG A NH1 1
+ATOM 1349 N NH2 . ARG A 1 176 ? -0.723 26.716 24.866 1.00 11.44 ? 176 ARG A NH2 1
+ATOM 1350 N N . ALA A 1 177 ? -2.142 29.368 33.276 1.00 8.13 ? 177 ALA A N 1
+ATOM 1351 C CA . ALA A 1 177 ? -1.830 29.418 34.659 1.00 8.31 ? 177 ALA A CA 1
+ATOM 1352 C C . ALA A 1 177 ? -3.086 29.598 35.511 1.00 12.18 ? 177 ALA A C 1
+ATOM 1353 O O . ALA A 1 177 ? -3.141 29.039 36.589 1.00 11.57 ? 177 ALA A O 1
+ATOM 1354 C CB . ALA A 1 177 ? -0.841 30.509 34.975 1.00 12.15 ? 177 ALA A CB 1
+ATOM 1355 N N . GLN A 1 178 ? -4.049 30.385 35.031 1.00 13.20 ? 178 GLN A N 1
+ATOM 1356 C CA . GLN A 1 178 ? -5.305 30.596 35.782 1.00 15.67 ? 178 GLN A CA 1
+ATOM 1357 C C . GLN A 1 178 ? -6.012 29.273 35.980 1.00 13.44 ? 178 GLN A C 1
+ATOM 1358 O O . GLN A 1 178 ? -6.435 28.940 37.047 1.00 15.07 ? 178 GLN A O 1
+ATOM 1359 C CB . GLN A 1 178 ? -6.138 31.699 35.221 1.00 16.84 ? 178 GLN A CB 1
+ATOM 1360 C CG . GLN A 1 178 ? -5.466 33.092 35.338 1.00 11.51 ? 178 GLN A CG 1
+ATOM 1361 C CD . GLN A 1 178 ? -6.233 34.184 34.635 1.00 14.46 ? 178 GLN A CD 1
+ATOM 1362 O OE1 . GLN A 1 178 ? -7.091 33.916 33.806 1.00 20.27 ? 178 GLN A OE1 1
+ATOM 1363 N NE2 . GLN A 1 178 ? -5.840 35.421 34.856 1.00 17.74 ? 178 GLN A NE2 1
+ATOM 1364 N N . TYR A 1 179 ? -6.021 28.475 34.979 1.00 11.65 ? 179 TYR A N 1
+ATOM 1365 C CA . TYR A 1 179 ? -6.551 27.105 35.089 1.00 10.11 ? 179 TYR A CA 1
+ATOM 1366 C C . TYR A 1 179 ? -5.808 26.289 36.130 1.00 19.75 ? 179 TYR A C 1
+ATOM 1367 O O . TYR A 1 179 ? -6.364 25.695 37.065 1.00 16.44 ? 179 TYR A O 1
+ATOM 1368 C CB . TYR A 1 179 ? -6.462 26.402 33.762 1.00 11.48 ? 179 TYR A CB 1
+ATOM 1369 C CG . TYR A 1 179 ? -6.880 24.953 33.833 1.00 13.29 ? 179 TYR A CG 1
+ATOM 1370 C CD1 . TYR A 1 179 ? -8.199 24.549 33.650 1.00 20.32 ? 179 TYR A CD1 1
+ATOM 1371 C CD2 . TYR A 1 179 ? -5.927 23.983 34.122 1.00 14.04 ? 179 TYR A CD2 1
+ATOM 1372 C CE1 . TYR A 1 179 ? -8.576 23.217 33.750 1.00 12.93 ? 179 TYR A CE1 1
+ATOM 1373 C CE2 . TYR A 1 179 ? -6.275 22.627 34.175 1.00 11.05 ? 179 TYR A CE2 1
+ATOM 1374 C CZ . TYR A 1 179 ? -7.616 22.265 34.024 1.00 18.21 ? 179 TYR A CZ 1
+ATOM 1375 O OH . TYR A 1 179 ? -7.994 20.954 34.140 1.00 22.38 ? 179 TYR A OH 1
+ATOM 1376 N N . TYR A 1 180 ? -4.472 26.254 36.063 1.00 13.39 ? 180 TYR A N 1
+ATOM 1377 C CA . TYR A 1 180 ? -3.742 25.503 37.051 1.00 8.76 ? 180 TYR A CA 1
+ATOM 1378 C C . TYR A 1 180 ? -4.022 25.937 38.440 1.00 10.01 ? 180 TYR A C 1
+ATOM 1379 O O . TYR A 1 180 ? -4.102 25.113 39.336 1.00 12.92 ? 180 TYR A O 1
+ATOM 1380 C CB . TYR A 1 180 ? -2.213 25.336 36.758 1.00 8.79 ? 180 TYR A CB 1
+ATOM 1381 C CG . TYR A 1 180 ? -1.947 24.521 35.512 1.00 11.61 ? 180 TYR A CG 1
+ATOM 1382 C CD1 . TYR A 1 180 ? -2.323 23.189 35.426 1.00 10.10 ? 180 TYR A CD1 1
+ATOM 1383 C CD2 . TYR A 1 180 ? -1.372 25.070 34.366 1.00 11.03 ? 180 TYR A CD2 1
+ATOM 1384 C CE1 . TYR A 1 180 ? -2.161 22.430 34.266 1.00 11.75 ? 180 TYR A CE1 1
+ATOM 1385 C CE2 . TYR A 1 180 ? -1.200 24.347 33.207 1.00 8.35 ? 180 TYR A CE2 1
+ATOM 1386 C CZ . TYR A 1 180 ? -1.616 23.019 33.134 1.00 10.88 ? 180 TYR A CZ 1
+ATOM 1387 O OH . TYR A 1 180 ? -1.512 22.297 31.988 1.00 13.06 ? 180 TYR A OH 1
+ATOM 1388 N N . LYS A 1 181 ? -4.124 27.238 38.627 1.00 13.64 ? 181 LYS A N 1
+ATOM 1389 C CA . LYS A 1 181 ? -4.343 27.815 39.920 1.00 16.44 ? 181 LYS A CA 1
+ATOM 1390 C C . LYS A 1 181 ? -5.598 27.211 40.555 1.00 20.37 ? 181 LYS A C 1
+ATOM 1391 O O . LYS A 1 181 ? -5.649 26.893 41.720 1.00 24.35 ? 181 LYS A O 1
+ATOM 1392 C CB . LYS A 1 181 ? -4.386 29.336 39.814 1.00 15.22 ? 181 LYS A CB 1
+ATOM 1393 C CG . LYS A 1 181 ? -4.239 29.917 41.205 1.00 31.44 ? 181 LYS A CG 1
+ATOM 1394 C CD . LYS A 1 181 ? -3.399 31.167 41.266 1.00 27.55 ? 181 LYS A CD 1
+ATOM 1395 C CE . LYS A 1 181 ? -3.119 31.600 42.670 1.00 29.65 ? 181 LYS A CE 1
+ATOM 1396 N NZ . LYS A 1 181 ? -3.199 33.062 42.727 1.00 44.58 ? 181 LYS A NZ 1
+ATOM 1397 N N . GLN A 1 182 ? -6.577 27.000 39.720 1.00 15.80 ? 182 GLN A N 1
+ATOM 1398 C CA . GLN A 1 182 ? -7.842 26.405 40.088 1.00 19.31 ? 182 GLN A CA 1
+ATOM 1399 C C . GLN A 1 182 ? -7.703 24.930 40.386 1.00 44.38 ? 182 GLN A C 1
+ATOM 1400 O O . GLN A 1 182 ? -8.626 24.316 40.894 1.00 32.90 ? 182 GLN A O 1
+ATOM 1401 C CB . GLN A 1 182 ? -8.571 26.495 38.789 1.00 29.85 ? 182 GLN A CB 1
+ATOM 1402 C CG . GLN A 1 182 ? -10.052 26.848 38.860 1.00 41.93 ? 182 GLN A CG 1
+ATOM 1403 C CD . GLN A 1 182 ? -10.857 25.881 38.004 1.00 59.05 ? 182 GLN A CD 1
+ATOM 1404 O OE1 . GLN A 1 182 ? -11.312 26.213 36.910 1.00 58.99 ? 182 GLN A OE1 1
+ATOM 1405 N NE2 . GLN A 1 182 ? -11.023 24.650 38.487 1.00 69.60 ? 182 GLN A NE2 1
+ATOM 1406 N N . HIS A 1 183 ? -6.570 24.339 40.035 1.00 29.54 ? 183 HIS A N 1
+ATOM 1407 C CA . HIS A 1 183 ? -6.363 22.916 40.255 1.00 12.65 ? 183 HIS A CA 1
+ATOM 1408 C C . HIS A 1 183 ? -5.299 22.614 41.228 1.00 14.37 ? 183 HIS A C 1
+ATOM 1409 O O . HIS A 1 183 ? -4.576 21.618 41.119 1.00 23.51 ? 183 HIS A O 1
+ATOM 1410 C CB . HIS A 1 183 ? -6.075 22.121 38.980 1.00 19.41 ? 183 HIS A CB 1
+ATOM 1411 C CG . HIS A 1 183 ? -7.289 22.127 38.149 1.00 16.90 ? 183 HIS A CG 1
+ATOM 1412 N ND1 . HIS A 1 183 ? -8.030 20.974 37.984 1.00 27.01 ? 183 HIS A ND1 1
+ATOM 1413 C CD2 . HIS A 1 183 ? -7.926 23.140 37.514 1.00 17.20 ? 183 HIS A CD2 1
+ATOM 1414 C CE1 . HIS A 1 183 ? -9.058 21.309 37.228 1.00 31.45 ? 183 HIS A CE1 1
+ATOM 1415 N NE2 . HIS A 1 183 ? -9.032 22.603 36.925 1.00 28.20 ? 183 HIS A NE2 1
+ATOM 1416 N N . GLY A 1 184 ? -5.155 23.537 42.155 1.00 19.53 ? 184 GLY A N 1
+ATOM 1417 C CA . GLY A 1 184 ? -4.231 23.352 43.224 1.00 18.24 ? 184 GLY A CA 1
+ATOM 1418 C C . GLY A 1 184 ? -2.781 23.654 43.014 1.00 28.45 ? 184 GLY A C 1
+ATOM 1419 O O . GLY A 1 184 ? -1.951 23.299 43.828 1.00 23.56 ? 184 GLY A O 1
+ATOM 1420 N N . TYR A 1 185 ? -2.474 24.329 41.937 1.00 16.22 ? 185 TYR A N 1
+ATOM 1421 C CA . TYR A 1 185 ? -1.087 24.659 41.782 1.00 11.28 ? 185 TYR A CA 1
+ATOM 1422 C C . TYR A 1 185 ? -0.858 26.007 42.416 1.00 16.07 ? 185 TYR A C 1
+ATOM 1423 O O . TYR A 1 185 ? -0.019 26.152 43.278 1.00 27.84 ? 185 TYR A O 1
+ATOM 1424 C CB . TYR A 1 185 ? -0.744 24.742 40.308 1.00 12.61 ? 185 TYR A CB 1
+ATOM 1425 C CG . TYR A 1 185 ? -0.554 23.380 39.720 1.00 13.04 ? 185 TYR A CG 1
+ATOM 1426 C CD1 . TYR A 1 185 ? -1.658 22.626 39.391 1.00 15.20 ? 185 TYR A CD1 1
+ATOM 1427 C CD2 . TYR A 1 185 ? 0.740 22.915 39.472 1.00 12.25 ? 185 TYR A CD2 1
+ATOM 1428 C CE1 . TYR A 1 185 ? -1.474 21.358 38.872 1.00 15.42 ? 185 TYR A CE1 1
+ATOM 1429 C CE2 . TYR A 1 185 ? 0.938 21.661 38.896 1.00 10.99 ? 185 TYR A CE2 1
+ATOM 1430 C CZ . TYR A 1 185 ? -0.178 20.899 38.619 1.00 17.12 ? 185 TYR A CZ 1
+ATOM 1431 O OH . TYR A 1 185 ? 0.023 19.660 38.134 1.00 20.12 ? 185 TYR A OH 1
+ATOM 1432 O OXT . TYR A 1 185 ? -1.493 26.965 42.046 1.00 21.77 ? 185 TYR A OXT 1
+HETATM 1433 C C1 . NAG B 2 . ? 11.645 29.482 21.787 1.00 39.16 ? 1 NAG B C1 1
+HETATM 1434 C C2 . NAG B 2 . ? 12.604 30.538 21.191 1.00 40.38 ? 1 NAG B C2 1
+HETATM 1435 C C3 . NAG B 2 . ? 13.727 31.071 22.125 1.00 41.69 ? 1 NAG B C3 1
+HETATM 1436 C C4 . NAG B 2 . ? 13.207 31.192 23.579 1.00 37.57 ? 1 NAG B C4 1
+HETATM 1437 C C5 . NAG B 2 . ? 12.395 29.935 23.991 1.00 30.37 ? 1 NAG B C5 1
+HETATM 1438 C C6 . NAG B 2 . ? 11.796 29.958 25.399 1.00 35.35 ? 1 NAG B C6 1
+HETATM 1439 C C7 . NAG B 2 . ? 12.158 30.681 18.760 1.00 51.16 ? 1 NAG B C7 1
+HETATM 1440 C C8 . NAG B 2 . ? 12.825 30.820 17.415 1.00 49.48 ? 1 NAG B C8 1
+HETATM 1441 N N2 . NAG B 2 . ? 12.945 30.248 19.776 1.00 43.13 ? 1 NAG B N2 1
+HETATM 1442 O O1 . NAG B 2 . ? 10.446 29.534 21.097 1.00 48.32 ? 1 NAG B O1 1
+HETATM 1443 O O3 . NAG B 2 . ? 14.138 32.384 21.673 1.00 43.50 ? 1 NAG B O3 1
+HETATM 1444 O O4 . NAG B 2 . ? 14.311 31.395 24.500 1.00 32.17 ? 1 NAG B O4 1
+HETATM 1445 O O5 . NAG B 2 . ? 11.283 29.788 23.121 1.00 42.84 ? 1 NAG B O5 1
+HETATM 1446 O O6 . NAG B 2 . ? 10.585 30.733 25.556 1.00 28.05 ? 1 NAG B O6 1
+HETATM 1447 O O7 . NAG B 2 . ? 11.359 31.656 18.790 1.00 50.12 ? 1 NAG B O7 1
+HETATM 1448 C C1 . NAG B 2 . ? 14.536 32.710 24.969 1.00 31.23 ? 2 NAG B C1 1
+HETATM 1449 C C2 . NAG B 2 . ? 15.336 32.729 26.273 1.00 33.06 ? 2 NAG B C2 1
+HETATM 1450 C C3 . NAG B 2 . ? 15.886 34.133 26.643 1.00 32.78 ? 2 NAG B C3 1
+HETATM 1451 C C4 . NAG B 2 . ? 16.421 34.912 25.444 1.00 34.65 ? 2 NAG B C4 1
+HETATM 1452 C C5 . NAG B 2 . ? 15.378 34.881 24.345 1.00 34.01 ? 2 NAG B C5 1
+HETATM 1453 C C6 . NAG B 2 . ? 15.793 35.639 23.080 1.00 36.23 ? 2 NAG B C6 1
+HETATM 1454 C C7 . NAG B 2 . ? 15.014 30.888 27.824 1.00 29.40 ? 2 NAG B C7 1
+HETATM 1455 C C8 . NAG B 2 . ? 14.120 30.302 28.872 1.00 22.14 ? 2 NAG B C8 1
+HETATM 1456 N N2 . NAG B 2 . ? 14.594 32.078 27.391 1.00 25.37 ? 2 NAG B N2 1
+HETATM 1457 O O3 . NAG B 2 . ? 16.923 33.956 27.609 1.00 26.57 ? 2 NAG B O3 1
+HETATM 1458 O O4 . NAG B 2 . ? 16.645 36.305 25.749 1.00 29.75 ? 2 NAG B O4 1
+HETATM 1459 O O5 . NAG B 2 . ? 15.183 33.500 23.971 1.00 38.34 ? 2 NAG B O5 1
+HETATM 1460 O O6 . NAG B 2 . ? 17.015 34.816 22.887 1.00 37.86 ? 2 NAG B O6 1
+HETATM 1461 O O7 . NAG B 2 . ? 16.137 30.418 27.486 1.00 20.75 ? 2 NAG B O7 1
+HETATM 1462 C C1 . NAG B 2 . ? 17.942 36.544 26.211 1.00 30.81 ? 3 NAG B C1 1
+HETATM 1463 C C2 . NAG B 2 . ? 18.356 37.961 25.789 1.00 38.89 ? 3 NAG B C2 1
+HETATM 1464 C C3 . NAG B 2 . ? 19.650 38.361 26.472 1.00 40.88 ? 3 NAG B C3 1
+HETATM 1465 C C4 . NAG B 2 . ? 19.499 38.292 27.972 1.00 37.22 ? 3 NAG B C4 1
+HETATM 1466 C C5 . NAG B 2 . ? 19.036 36.866 28.372 1.00 41.93 ? 3 NAG B C5 1
+HETATM 1467 C C6 . NAG B 2 . ? 18.564 36.694 29.832 1.00 30.67 ? 3 NAG B C6 1
+HETATM 1468 C C7 . NAG B 2 . ? 17.830 38.805 23.598 1.00 42.46 ? 3 NAG B C7 1
+HETATM 1469 C C8 . NAG B 2 . ? 17.875 38.554 22.118 1.00 38.84 ? 3 NAG B C8 1
+HETATM 1470 N N2 . NAG B 2 . ? 18.578 38.008 24.358 1.00 40.76 ? 3 NAG B N2 1
+HETATM 1471 O O3 . NAG B 2 . ? 20.015 39.662 26.014 1.00 47.92 ? 3 NAG B O3 1
+HETATM 1472 O O4 . NAG B 2 . ? 20.818 38.487 28.480 1.00 47.74 ? 3 NAG B O4 1
+HETATM 1473 O O5 . NAG B 2 . ? 17.899 36.440 27.619 1.00 37.63 ? 3 NAG B O5 1
+HETATM 1474 O O6 . NAG B 2 . ? 18.148 35.339 30.105 1.00 29.18 ? 3 NAG B O6 1
+HETATM 1475 O O7 . NAG B 2 . ? 17.076 39.676 24.064 1.00 39.80 ? 3 NAG B O7 1
+HETATM 1476 O O . HOH C 3 . ? 6.187 26.551 22.873 1.00 55.57 ? 201 HOH A O 1
+HETATM 1477 O O . HOH C 3 . ? 12.053 24.883 22.535 1.00 41.17 ? 203 HOH A O 1
+HETATM 1478 O O . HOH C 3 . ? 5.658 27.737 15.369 1.00 53.63 ? 210 HOH A O 1
+HETATM 1479 O O . HOH C 3 . ? 9.399 25.664 23.053 1.00 35.25 ? 211 HOH A O 1
+HETATM 1480 O O . HOH C 3 . ? 0.584 25.610 19.318 1.00 46.19 ? 212 HOH A O 1
+HETATM 1481 O O . HOH C 3 . ? 1.433 24.604 23.848 1.00 31.34 ? 213 HOH A O 1
+HETATM 1482 O O . HOH C 3 . ? 8.692 29.413 23.416 1.00 36.06 ? 214 HOH A O 1
+HETATM 1483 O O . HOH C 3 . ? 14.190 23.389 20.297 2.00 18.07 ? 216 HOH A O 1
+HETATM 1484 O O . HOH C 3 . ? 22.051 31.955 18.727 1.00 42.91 ? 221 HOH A O 1
+HETATM 1485 O O . HOH C 3 . ? 25.459 30.332 30.538 1.00 15.14 ? 222 HOH A O 1
+HETATM 1486 O O . HOH C 3 . ? 23.606 29.217 17.672 1.00 59.96 ? 223 HOH A O 1
+HETATM 1487 O O . HOH C 3 . ? 20.740 28.061 16.074 1.00 50.62 ? 224 HOH A O 1
+HETATM 1488 O O . HOH C 3 . ? 2.544 26.304 46.435 1.00 58.25 ? 226 HOH A O 1
+HETATM 1489 O O . HOH C 3 . ? -12.623 35.963 27.879 1.00 52.73 ? 227 HOH A O 1
+HETATM 1490 O O . HOH C 3 . ? 14.253 16.350 41.214 1.00 30.99 ? 228 HOH A O 1
+HETATM 1491 O O . HOH C 3 . ? -9.076 36.474 22.968 1.00 46.02 ? 229 HOH A O 1
+HETATM 1492 O O . HOH C 3 . ? 24.722 32.436 21.596 1.00 44.47 ? 231 HOH A O 1
+HETATM 1493 O O . HOH C 3 . ? 24.159 35.197 18.983 1.00 55.15 ? 234 HOH A O 1
+HETATM 1494 O O . HOH C 3 . ? -10.942 34.918 25.338 1.00 22.64 ? 236 HOH A O 1
+HETATM 1495 O O . HOH C 3 . ? 4.169 51.631 40.795 1.00 25.49 ? 245 HOH A O 1
+HETATM 1496 O O . HOH C 3 . ? 3.093 49.324 41.582 1.00 23.58 ? 246 HOH A O 1
+HETATM 1497 O O . HOH C 3 . ? 6.757 46.301 41.406 1.00 40.45 ? 248 HOH A O 1
+HETATM 1498 O O . HOH C 3 . ? 12.322 36.127 46.870 1.00 54.38 ? 249 HOH A O 1
+HETATM 1499 O O . HOH C 3 . ? -1.765 38.166 22.401 1.00 39.08 ? 252 HOH A O 1
+HETATM 1500 O O . HOH C 3 . ? -2.171 19.791 25.586 1.00 35.88 ? 254 HOH A O 1
+HETATM 1501 O O . HOH C 3 . ? 6.554 15.604 41.208 1.00 40.02 ? 256 HOH A O 1
+HETATM 1502 O O . HOH C 3 . ? -6.938 43.944 39.806 1.00 53.87 ? 258 HOH A O 1
+HETATM 1503 O O . HOH C 3 . ? -6.679 36.076 43.502 1.00 59.71 ? 260 HOH A O 1
+HETATM 1504 O O . HOH C 3 . ? -5.637 33.812 44.384 1.00 52.37 ? 261 HOH A O 1
+HETATM 1505 O O . HOH C 3 . ? -2.265 33.173 45.920 1.00 57.93 ? 262 HOH A O 1
+HETATM 1506 O O . HOH C 3 . ? -3.999 26.814 43.815 1.00 43.26 ? 263 HOH A O 1
+HETATM 1507 O O . HOH C 3 . ? 12.937 52.353 31.420 1.00 43.64 ? 265 HOH A O 1
+HETATM 1508 O O . HOH C 3 . ? 19.375 17.032 38.147 1.00 34.31 ? 267 HOH A O 1
+HETATM 1509 O O . HOH C 3 . ? 8.944 31.791 49.744 1.00 43.16 ? 269 HOH A O 1
+HETATM 1510 O O . HOH C 3 . ? 15.316 46.170 27.869 1.00 31.04 ? 270 HOH A O 1
+HETATM 1511 O O . HOH C 3 . ? 19.995 33.352 35.188 1.00 43.94 ? 271 HOH A O 1
+HETATM 1512 O O . HOH C 3 . ? 19.117 34.968 33.591 1.00 22.34 ? 272 HOH A O 1
+HETATM 1513 O O . HOH C 3 . ? 19.776 28.181 38.291 1.00 41.73 ? 273 HOH A O 1
+HETATM 1514 O O . HOH C 3 . ? -12.538 32.031 25.239 1.00 27.51 ? 275 HOH A O 1
+HETATM 1515 O O . HOH C 3 . ? 18.057 23.207 32.632 1.00 17.47 ? 276 HOH A O 1
+HETATM 1516 O O . HOH C 3 . ? 24.444 28.687 37.766 1.00 48.51 ? 277 HOH A O 1
+HETATM 1517 O O . HOH C 3 . ? 17.383 17.609 39.896 1.00 25.92 ? 278 HOH A O 1
+HETATM 1518 O O . HOH C 3 . ? 13.678 51.986 37.553 1.00 31.23 ? 279 HOH A O 1
+HETATM 1519 O O . HOH C 3 . ? 11.326 14.401 37.862 1.00 31.96 ? 280 HOH A O 1
+HETATM 1520 O O . HOH C 3 . ? 14.547 41.240 22.907 1.00 31.54 ? 281 HOH A O 1
+HETATM 1521 O O . HOH C 3 . ? 8.955 42.569 17.921 1.00 36.45 ? 282 HOH A O 1
+HETATM 1522 O O . HOH C 3 . ? -12.980 21.552 23.264 1.00 21.06 ? 283 HOH A O 1
+HETATM 1523 O O . HOH C 3 . ? -14.286 20.768 28.104 1.00 30.58 ? 284 HOH A O 1
+HETATM 1524 O O . HOH C 3 . ? -16.573 19.314 28.763 1.00 31.66 ? 285 HOH A O 1
+HETATM 1525 O O . HOH C 3 . ? -14.114 18.647 25.509 1.00 57.78 ? 286 HOH A O 1
+HETATM 1526 O O . HOH C 3 . ? -9.296 32.595 37.426 1.00 56.97 ? 290 HOH A O 1
+HETATM 1527 O O . HOH C 3 . ? -10.283 37.828 27.457 1.00 56.44 ? 291 HOH A O 1
+HETATM 1528 O O . HOH C 3 . ? 1.312 10.930 33.338 1.00 58.26 ? 292 HOH A O 1
+HETATM 1529 O O . HOH C 3 . ? 19.786 12.559 23.308 1.00 56.54 ? 295 HOH A O 1
+HETATM 1530 O O . HOH C 3 . ? 18.141 40.944 42.508 1.00 55.37 ? 298 HOH A O 1
+HETATM 1531 O O . HOH C 3 . ? 6.906 53.090 33.947 1.00 23.06 ? 299 HOH A O 1
+HETATM 1532 O O . HOH C 3 . ? 7.764 40.303 24.669 1.00 17.64 ? 300 HOH A O 1
+HETATM 1533 O O . HOH C 3 . ? 0.165 50.183 26.958 1.00 22.78 ? 301 HOH A O 1
+HETATM 1534 O O . HOH C 3 . ? 11.500 16.980 20.661 1.00 16.00 ? 302 HOH A O 1
+HETATM 1535 O O . HOH C 3 . ? 11.932 13.884 27.174 1.00 20.17 ? 303 HOH A O 1
+HETATM 1536 O O . HOH C 3 . ? -12.457 31.919 19.004 1.00 32.34 ? 305 HOH A O 1
+HETATM 1537 O O . HOH C 3 . ? -1.247 43.081 27.952 1.00 21.89 ? 308 HOH A O 1
+HETATM 1538 O O . HOH C 3 . ? -4.165 40.936 24.051 1.00 44.25 ? 309 HOH A O 1
+HETATM 1539 O O . HOH C 3 . ? -3.013 43.238 35.528 1.00 48.19 ? 311 HOH A O 1
+HETATM 1540 O O . HOH C 3 . ? -6.052 35.182 17.120 1.00 27.30 ? 312 HOH A O 1
+HETATM 1541 O O . HOH C 3 . ? -12.804 22.203 19.045 1.00 27.29 ? 314 HOH A O 1
+HETATM 1542 O O . HOH C 3 . ? -1.630 15.002 30.299 1.00 17.12 ? 315 HOH A O 1
+HETATM 1543 O O . HOH C 3 . ? 2.767 50.845 28.742 1.00 28.06 ? 316 HOH A O 1
+HETATM 1544 O O . HOH C 3 . ? -13.304 25.425 26.087 1.00 22.39 ? 317 HOH A O 1
+HETATM 1545 O O . HOH C 3 . ? -4.917 15.581 31.443 1.00 30.04 ? 318 HOH A O 1
+HETATM 1546 O O . HOH C 3 . ? 4.370 35.782 42.582 1.00 21.64 ? 319 HOH A O 1
+HETATM 1547 O O . HOH C 3 . ? -9.196 16.747 24.681 1.00 47.45 ? 320 HOH A O 1
+HETATM 1548 O O . HOH C 3 . ? 0.343 27.989 45.397 1.00 34.54 ? 321 HOH A O 1
+HETATM 1549 O O . HOH C 3 . ? 9.472 20.142 20.991 1.00 29.48 ? 322 HOH A O 1
+HETATM 1550 O O . HOH C 3 . ? 9.330 12.917 26.928 1.00 43.37 ? 323 HOH A O 1
+HETATM 1551 O O . HOH C 3 . ? 13.392 16.222 18.681 1.00 16.33 ? 324 HOH A O 1
+HETATM 1552 O O . HOH C 3 . ? 9.613 22.507 22.575 1.00 30.96 ? 325 HOH A O 1
+HETATM 1553 O O . HOH C 3 . ? 16.730 36.260 32.357 1.00 24.80 ? 326 HOH A O 1
+HETATM 1554 O O . HOH C 3 . ? 18.404 14.719 31.279 1.00 19.48 ? 328 HOH A O 1
+HETATM 1555 O O . HOH C 3 . ? 11.714 48.771 40.019 1.00 47.04 ? 329 HOH A O 1
+HETATM 1556 O O . HOH C 3 . ? 19.282 25.455 38.865 1.00 25.75 ? 330 HOH A O 1
+HETATM 1557 O O . HOH C 3 . ? 16.273 46.826 34.107 1.00 58.99 ? 331 HOH A O 1
+HETATM 1558 O O . HOH C 3 . ? 11.020 51.580 29.337 1.00 51.37 ? 332 HOH A O 1
+HETATM 1559 O O . HOH C 3 . ? -0.583 50.754 35.712 1.00 26.20 ? 333 HOH A O 1
+HETATM 1560 O O . HOH C 3 . ? -4.994 41.336 28.096 1.00 40.84 ? 334 HOH A O 1
+HETATM 1561 O O . HOH C 3 . ? 0.135 41.917 23.895 1.00 24.02 ? 335 HOH A O 1
+HETATM 1562 O O . HOH C 3 . ? 6.116 41.743 39.515 1.00 23.40 ? 336 HOH A O 1
+HETATM 1563 O O . HOH C 3 . ? 10.604 34.449 20.635 1.00 37.77 ? 338 HOH A O 1
+HETATM 1564 O O . HOH C 3 . ? 6.129 29.073 22.321 1.00 16.33 ? 339 HOH A O 1
+HETATM 1565 O O . HOH C 3 . ? -1.177 40.539 21.882 1.00 44.10 ? 344 HOH A O 1
+HETATM 1566 O O . HOH C 3 . ? 5.419 32.851 15.495 1.00 30.80 ? 345 HOH A O 1
+HETATM 1567 O O . HOH C 3 . ? -4.152 36.630 22.922 1.00 20.75 ? 347 HOH A O 1
+HETATM 1568 O O . HOH C 3 . ? -4.148 34.087 15.312 1.00 40.97 ? 348 HOH A O 1
+HETATM 1569 O O . HOH C 3 . ? -1.520 35.696 16.810 1.00 33.07 ? 349 HOH A O 1
+HETATM 1570 O O . HOH C 3 . ? -8.394 16.328 28.403 1.00 42.47 ? 350 HOH A O 1
+HETATM 1571 O O . HOH C 3 . ? 12.774 35.380 44.229 1.00 33.30 ? 351 HOH A O 1
+HETATM 1572 O O . HOH C 3 . ? -0.050 29.212 42.002 1.00 20.11 ? 352 HOH A O 1
+HETATM 1573 O O . HOH C 3 . ? 0.268 30.250 44.548 1.00 33.28 ? 353 HOH A O 1
+HETATM 1574 O O . HOH C 3 . ? 6.366 14.022 31.040 1.00 29.72 ? 354 HOH A O 1
+HETATM 1575 O O . HOH C 3 . ? 5.442 46.385 23.251 2.00 12.28 ? 355 HOH A O 1
+HETATM 1576 O O . HOH C 3 . ? 16.789 18.847 36.855 1.00 18.47 ? 359 HOH A O 1
+HETATM 1577 O O . HOH C 3 . ? 8.600 41.688 43.268 1.00 32.41 ? 360 HOH A O 1
+HETATM 1578 O O . HOH C 3 . ? -0.914 12.297 29.738 1.00 52.40 ? 361 HOH A O 1
+HETATM 1579 O O . HOH C 3 . ? 10.159 24.877 48.578 1.00 32.99 ? 362 HOH A O 1
+HETATM 1580 O O . HOH C 3 . ? 13.425 17.141 43.807 1.00 47.69 ? 364 HOH A O 1
+HETATM 1581 O O . HOH C 3 . ? 8.484 14.092 39.796 1.00 50.23 ? 365 HOH A O 1
+HETATM 1582 O O . HOH C 3 . ? 0.777 17.276 23.702 1.00 42.81 ? 369 HOH A O 1
+HETATM 1583 O O . HOH C 3 . ? 12.114 11.044 25.446 1.00 30.66 ? 370 HOH A O 1
+HETATM 1584 O O . HOH C 3 . ? -0.420 40.187 16.265 1.00 50.08 ? 371 HOH A O 1
+HETATM 1585 O O . HOH C 3 . ? 21.818 19.523 31.648 1.00 26.97 ? 372 HOH A O 1
+HETATM 1586 O O . HOH C 3 . ? 21.175 30.084 33.914 1.00 35.10 ? 374 HOH A O 1
+HETATM 1587 O O . HOH C 3 . ? 17.564 28.807 43.910 1.00 57.40 ? 375 HOH A O 1
+HETATM 1588 O O . HOH C 3 . ? 9.155 51.462 26.077 1.00 40.79 ? 377 HOH A O 1
+HETATM 1589 O O . HOH C 3 . ? -7.921 37.937 33.878 1.00 43.79 ? 378 HOH A O 1
+HETATM 1590 O O . HOH C 3 . ? 0.398 20.590 15.107 1.00 62.05 ? 379 HOH A O 1
+HETATM 1591 O O . HOH C 3 . ? 14.756 38.348 44.061 1.00 56.07 ? 380 HOH A O 1
+HETATM 1592 O O . HOH C 3 . ? 11.614 12.253 40.291 1.00 63.06 ? 383 HOH A O 1
+HETATM 1593 O O . HOH C 3 . ? 0.456 51.952 24.869 1.00 37.73 ? 384 HOH A O 1
+HETATM 1594 O O . HOH C 3 . ? -11.643 26.006 34.243 1.00 32.42 ? 386 HOH A O 1
+HETATM 1595 O O . HOH C 3 . ? -8.434 42.342 41.658 1.00 55.70 ? 388 HOH A O 1
+HETATM 1596 O O . HOH C 3 . ? -6.844 35.487 21.219 1.00 48.35 ? 389 HOH A O 1
+HETATM 1597 O O . HOH C 3 . ? -8.644 18.377 19.373 1.00 51.37 ? 391 HOH A O 1
+HETATM 1598 O O . HOH C 3 . ? -14.093 22.564 25.998 1.00 34.20 ? 392 HOH A O 1
+HETATM 1599 O O . HOH C 3 . ? -7.686 30.820 38.761 1.00 31.68 ? 393 HOH A O 1
+HETATM 1600 O O . HOH C 3 . ? 18.695 32.314 22.345 1.00 47.92 ? 394 HOH A O 1
+HETATM 1601 O O . HOH C 3 . ? 25.864 22.543 33.388 1.00 36.81 ? 395 HOH A O 1
+HETATM 1602 O O . HOH C 3 . ? 24.405 27.248 33.431 1.00 31.12 ? 396 HOH A O 1
+HETATM 1603 O O . HOH C 3 . ? -7.408 25.152 44.092 1.00 48.45 ? 399 HOH A O 1
+HETATM 1604 O O . HOH C 3 . ? 5.708 20.432 46.923 1.00 37.27 ? 400 HOH A O 1
+HETATM 1605 O O . HOH C 3 . ? 5.201 52.733 26.422 1.00 36.72 ? 401 HOH A O 1
+HETATM 1606 O O . HOH C 3 . ? 12.716 47.992 24.823 1.00 27.61 ? 402 HOH A O 1
+HETATM 1607 O O . HOH C 3 . ? 0.553 28.265 14.225 1.00 42.68 ? 403 HOH A O 1
+HETATM 1608 O O . HOH C 3 . ? 22.300 25.895 17.972 1.00 41.99 ? 405 HOH A O 1
+HETATM 1609 O O . HOH C 3 . ? 3.818 34.647 40.428 1.00 25.84 ? 406 HOH A O 1
+HETATM 1610 O O . HOH C 3 . ? 18.242 23.480 42.447 1.00 43.97 ? 410 HOH A O 1
+HETATM 1611 O O . HOH C 3 . ? -10.065 28.093 35.556 1.00 42.42 ? 411 HOH A O 1
+HETATM 1612 O O . HOH C 3 . ? -0.633 22.825 11.910 1.00 54.73 ? 412 HOH A O 1
+HETATM 1613 O O . HOH C 3 . ? 17.261 38.861 32.897 1.00 44.51 ? 413 HOH A O 1
+HETATM 1614 O O . HOH C 3 . ? 1.318 53.369 34.961 1.00 41.54 ? 414 HOH A O 1
+HETATM 1615 O O . HOH C 3 . ? 5.901 36.405 16.415 1.00 41.53 ? 415 HOH A O 1
+HETATM 1616 O O . HOH C 3 . ? 10.729 9.649 24.060 1.00 39.40 ? 416 HOH A O 1
+HETATM 1617 O O . HOH C 3 . ? 10.938 35.013 49.179 1.00 54.86 ? 420 HOH A O 1
+HETATM 1618 O O . HOH C 3 . ? 17.702 30.838 42.153 1.00 46.98 ? 421 HOH A O 1
+HETATM 1619 O O . HOH C 3 . ? 24.108 20.163 35.488 1.00 39.95 ? 422 HOH A O 1
+HETATM 1620 O O . HOH C 3 . ? -9.008 38.642 31.453 1.00 41.72 ? 423 HOH A O 1
+HETATM 1621 O O . HOH C 3 . ? -3.564 51.026 35.612 1.00 48.32 ? 424 HOH A O 1
+HETATM 1622 O O . HOH C 3 . ? -1.815 37.938 18.830 1.00 41.84 ? 431 HOH A O 1
+HETATM 1623 O O . HOH C 3 . ? 12.207 48.997 21.059 1.00 36.26 ? 432 HOH A O 1
+HETATM 1624 O O . HOH C 3 . ? 12.271 46.705 20.121 1.00 46.09 ? 433 HOH A O 1
+HETATM 1625 O O . HOH C 3 . ? 7.775 49.140 40.358 1.00 39.11 ? 434 HOH A O 1
+HETATM 1626 O O . HOH C 3 . ? -11.646 23.514 35.814 1.00 39.96 ? 440 HOH A O 1
+HETATM 1627 O O . HOH C 3 . ? -9.437 35.252 32.709 1.00 40.72 ? 441 HOH A O 1
+HETATM 1628 O O . HOH C 3 . ? 11.067 23.149 19.721 1.00 42.72 ? 442 HOH A O 1
+HETATM 1629 O O . HOH C 3 . ? 7.382 12.263 28.956 1.00 42.79 ? 443 HOH A O 1
+HETATM 1630 O O . HOH C 3 . ? -3.409 20.097 23.043 1.00 39.36 ? 444 HOH A O 1
+HETATM 1631 O O . HOH C 3 . ? 21.194 23.003 17.102 1.00 46.54 ? 445 HOH A O 1
+HETATM 1632 O O . HOH C 3 . ? -2.921 45.302 37.575 1.00 37.47 ? 446 HOH A O 1
+HETATM 1633 O O . HOH C 3 . ? -3.982 47.964 36.471 1.00 40.65 ? 447 HOH A O 1
+HETATM 1634 O O . HOH C 3 . ? -3.215 45.047 40.793 1.00 42.32 ? 448 HOH A O 1
+HETATM 1635 O O . HOH C 3 . ? 12.980 40.507 43.412 1.00 43.06 ? 450 HOH A O 1
+HETATM 1636 O O . HOH C 3 . ? 17.170 40.984 36.032 1.00 42.68 ? 451 HOH A O 1
+HETATM 1637 O O . HOH C 3 . ? 12.896 51.368 39.976 1.00 43.38 ? 452 HOH A O 1
+HETATM 1638 O O . HOH C 3 . ? -3.565 44.535 27.990 1.00 45.90 ? 453 HOH A O 1
+HETATM 1639 O O . HOH C 3 . ? -8.045 27.456 17.208 1.00 44.95 ? 454 HOH A O 1
+#
+loop_
+_pdbx_poly_seq_scheme.asym_id
+_pdbx_poly_seq_scheme.entity_id
+_pdbx_poly_seq_scheme.seq_id
+_pdbx_poly_seq_scheme.mon_id
+_pdbx_poly_seq_scheme.ndb_seq_num
+_pdbx_poly_seq_scheme.pdb_seq_num
+_pdbx_poly_seq_scheme.auth_seq_num
+_pdbx_poly_seq_scheme.pdb_mon_id
+_pdbx_poly_seq_scheme.auth_mon_id
+_pdbx_poly_seq_scheme.pdb_strand_id
+_pdbx_poly_seq_scheme.pdb_ins_code
+_pdbx_poly_seq_scheme.hetero
+A 1 1 ARG 1 1 1 ARG ARG A . n
+A 1 2 THR 2 2 2 THR THR A . n
+A 1 3 ASP 3 3 3 ASP ASP A . n
+A 1 4 CYS 4 4 4 CYS CYS A . n
+A 1 5 TYR 5 5 5 TYR TYR A . n
+A 1 6 GLY 6 6 6 GLY GLY A . n
+A 1 7 ASN 7 7 7 ASN ASN A . n
+A 1 8 VAL 8 8 8 VAL VAL A . n
+A 1 9 ASN 9 9 9 ASN ASN A . n
+A 1 10 ARG 10 10 10 ARG ARG A . n
+A 1 11 ILE 11 11 11 ILE ILE A . n
+A 1 12 ASP 12 12 12 ASP ASP A . n
+A 1 13 THR 13 13 13 THR THR A . n
+A 1 14 THR 14 14 14 THR THR A . n
+A 1 15 GLY 15 15 15 GLY GLY A . n
+A 1 16 ALA 16 16 16 ALA ALA A . n
+A 1 17 SER 17 17 17 SER SER A . n
+A 1 18 CYS 18 18 18 CYS CYS A . n
+A 1 19 LYS 19 19 19 LYS LYS A . n
+A 1 20 THR 20 20 20 THR THR A . n
+A 1 21 ALA 21 21 21 ALA ALA A . n
+A 1 22 LYS 22 22 22 LYS LYS A . n
+A 1 23 PRO 23 23 23 PRO PRO A . n
+A 1 24 GLU 24 24 24 GLU GLU A . n
+A 1 25 GLY 25 25 25 GLY GLY A . n
+A 1 26 LEU 26 26 26 LEU LEU A . n
+A 1 27 SER 27 27 27 SER SER A . n
+A 1 28 TYR 28 28 28 TYR TYR A . n
+A 1 29 CYS 29 29 29 CYS CYS A . n
+A 1 30 GLY 30 30 30 GLY GLY A . n
+A 1 31 VAL 31 31 31 VAL VAL A . n
+A 1 32 SER 32 32 32 SER SER A . n
+A 1 33 ALA 33 33 33 ALA ALA A . n
+A 1 34 SER 34 34 34 SER SER A . n
+A 1 35 LYS 35 35 35 LYS LYS A . n
+A 1 36 LYS 36 36 36 LYS LYS A . n
+A 1 37 ILE 37 37 37 ILE ILE A . n
+A 1 38 ALA 38 38 38 ALA ALA A . n
+A 1 39 GLU 39 39 39 GLU GLU A . n
+A 1 40 ARG 40 40 40 ARG ARG A . n
+A 1 41 ASP 41 41 41 ASP ASP A . n
+A 1 42 LEU 42 42 42 LEU LEU A . n
+A 1 43 GLN 43 43 43 GLN GLN A . n
+A 1 44 ALA 44 44 44 ALA ALA A . n
+A 1 45 MET 45 45 45 MET MET A . n
+A 1 46 ASP 46 46 46 ASP ASP A . n
+A 1 47 ARG 47 47 47 ARG ARG A . n
+A 1 48 TYR 48 48 48 TYR TYR A . n
+A 1 49 LYS 49 49 49 LYS LYS A . n
+A 1 50 THR 50 50 50 THR THR A . n
+A 1 51 ILE 51 51 51 ILE ILE A . n
+A 1 52 ILE 52 52 52 ILE ILE A . n
+A 1 53 LYS 53 53 53 LYS LYS A . n
+A 1 54 LYS 54 54 54 LYS LYS A . n
+A 1 55 VAL 55 55 55 VAL VAL A . n
+A 1 56 GLY 56 56 56 GLY GLY A . n
+A 1 57 GLU 57 57 57 GLU GLU A . n
+A 1 58 LYS 58 58 58 LYS LYS A . n
+A 1 59 LEU 59 59 59 LEU LEU A . n
+A 1 60 CYS 60 60 60 CYS CYS A . n
+A 1 61 VAL 61 61 61 VAL VAL A . n
+A 1 62 GLU 62 62 62 GLU GLU A . n
+A 1 63 PRO 63 63 63 PRO PRO A . n
+A 1 64 ALA 64 64 64 ALA ALA A . n
+A 1 65 VAL 65 65 65 VAL VAL A . n
+A 1 66 ILE 66 66 66 ILE ILE A . n
+A 1 67 ALA 67 67 67 ALA ALA A . n
+A 1 68 GLY 68 68 68 GLY GLY A . n
+A 1 69 ILE 69 69 69 ILE ILE A . n
+A 1 70 ILE 70 70 70 ILE ILE A . n
+A 1 71 SER 71 71 71 SER SER A . n
+A 1 72 ARG 72 72 72 ARG ARG A . n
+A 1 73 GLU 73 73 73 GLU GLU A . n
+A 1 74 SER 74 74 74 SER SER A . n
+A 1 75 HIS 75 75 75 HIS HIS A . n
+A 1 76 ALA 76 76 76 ALA ALA A . n
+A 1 77 GLY 77 77 77 GLY GLY A . n
+A 1 78 LYS 78 78 78 LYS LYS A . n
+A 1 79 VAL 79 79 79 VAL VAL A . n
+A 1 80 LEU 80 80 80 LEU LEU A . n
+A 1 81 LYS 81 81 81 LYS LYS A . n
+A 1 82 ASN 82 82 82 ASN ASN A . n
+A 1 83 GLY 83 83 83 GLY GLY A . n
+A 1 84 TRP 84 84 84 TRP TRP A . n
+A 1 85 GLY 85 85 85 GLY GLY A . n
+A 1 86 ASP 86 86 86 ASP ASP A . n
+A 1 87 ARG 87 87 87 ARG ARG A . n
+A 1 88 GLY 88 88 88 GLY GLY A . n
+A 1 89 ASN 89 89 89 ASN ASN A . n
+A 1 90 GLY 90 90 90 GLY GLY A . n
+A 1 91 PHE 91 91 91 PHE PHE A . n
+A 1 92 GLY 92 92 92 GLY GLY A . n
+A 1 93 LEU 93 93 93 LEU LEU A . n
+A 1 94 MET 94 94 94 MET MET A . n
+A 1 95 GLN 95 95 95 GLN GLN A . n
+A 1 96 VAL 96 96 96 VAL VAL A . n
+A 1 97 ASP 97 97 97 ASP ASP A . n
+A 1 98 LYS 98 98 98 LYS LYS A . n
+A 1 99 ARG 99 99 99 ARG ARG A . n
+A 1 100 SER 100 100 100 SER SER A . n
+A 1 101 HIS 101 101 101 HIS HIS A . n
+A 1 102 LYS 102 102 102 LYS LYS A . n
+A 1 103 PRO 103 103 103 PRO PRO A . n
+A 1 104 GLN 104 104 104 GLN GLN A . n
+A 1 105 GLY 105 105 105 GLY GLY A . n
+A 1 106 THR 106 106 106 THR THR A . n
+A 1 107 TRP 107 107 107 TRP TRP A . n
+A 1 108 ASN 108 108 108 ASN ASN A . n
+A 1 109 GLY 109 109 109 GLY GLY A . n
+A 1 110 GLU 110 110 110 GLU GLU A . n
+A 1 111 VAL 111 111 111 VAL VAL A . n
+A 1 112 HIS 112 112 112 HIS HIS A . n
+A 1 113 ILE 113 113 113 ILE ILE A . n
+A 1 114 THR 114 114 114 THR THR A . n
+A 1 115 GLN 115 115 115 GLN GLN A . n
+A 1 116 GLY 116 116 116 GLY GLY A . n
+A 1 117 THR 117 117 117 THR THR A . n
+A 1 118 THR 118 118 118 THR THR A . n
+A 1 119 ILE 119 119 119 ILE ILE A . n
+A 1 120 LEU 120 120 120 LEU LEU A . n
+A 1 121 ILE 121 121 121 ILE ILE A . n
+A 1 122 ASN 122 122 122 ASN ASN A . n
+A 1 123 PHE 123 123 123 PHE PHE A . n
+A 1 124 ILE 124 124 124 ILE ILE A . n
+A 1 125 LYS 125 125 125 LYS LYS A . n
+A 1 126 THR 126 126 126 THR THR A . n
+A 1 127 ILE 127 127 127 ILE ILE A . n
+A 1 128 GLN 128 128 128 GLN GLN A . n
+A 1 129 LYS 129 129 129 LYS LYS A . n
+A 1 130 LYS 130 130 130 LYS LYS A . n
+A 1 131 PHE 131 131 131 PHE PHE A . n
+A 1 132 PRO 132 132 132 PRO PRO A . n
+A 1 133 SER 133 133 133 SER SER A . n
+A 1 134 TRP 134 134 134 TRP TRP A . n
+A 1 135 THR 135 135 135 THR THR A . n
+A 1 136 LYS 136 136 136 LYS LYS A . n
+A 1 137 ASP 137 137 137 ASP ASP A . n
+A 1 138 GLN 138 138 138 GLN GLN A . n
+A 1 139 GLN 139 139 139 GLN GLN A . n
+A 1 140 LEU 140 140 140 LEU LEU A . n
+A 1 141 LYS 141 141 141 LYS LYS A . n
+A 1 142 GLY 142 142 142 GLY GLY A . n
+A 1 143 GLY 143 143 143 GLY GLY A . n
+A 1 144 ILE 144 144 144 ILE ILE A . n
+A 1 145 SER 145 145 145 SER SER A . n
+A 1 146 ALA 146 146 146 ALA ALA A . n
+A 1 147 TYR 147 147 147 TYR TYR A . n
+A 1 148 ASN 148 148 148 ASN ASN A . n
+A 1 149 ALA 149 149 149 ALA ALA A . n
+A 1 150 GLY 150 150 150 GLY GLY A . n
+A 1 151 ALA 151 151 151 ALA ALA A . n
+A 1 152 GLY 152 152 152 GLY GLY A . n
+A 1 153 ASN 153 153 153 ASN ASN A . n
+A 1 154 VAL 154 154 154 VAL VAL A . n
+A 1 155 ARG 155 155 155 ARG ARG A . n
+A 1 156 SER 156 156 156 SER SER A . n
+A 1 157 TYR 157 157 157 TYR TYR A . n
+A 1 158 ALA 158 158 158 ALA ALA A . n
+A 1 159 ARG 159 159 159 ARG ARG A . n
+A 1 160 MET 160 160 160 MET MET A . n
+A 1 161 ASP 161 161 161 ASP ASP A . n
+A 1 162 ILE 162 162 162 ILE ILE A . n
+A 1 163 GLY 163 163 163 GLY GLY A . n
+A 1 164 THR 164 164 164 THR THR A . n
+A 1 165 THR 165 165 165 THR THR A . n
+A 1 166 HIS 166 166 166 HIS HIS A . n
+A 1 167 ASP 167 167 167 ASP ASP A . n
+A 1 168 ASP 168 168 168 ASP ASP A . n
+A 1 169 TYR 169 169 169 TYR TYR A . n
+A 1 170 ALA 170 170 170 ALA ALA A . n
+A 1 171 ASN 171 171 171 ASN ASN A . n
+A 1 172 ASP 172 172 172 ASP ASP A . n
+A 1 173 VAL 173 173 173 VAL VAL A . n
+A 1 174 VAL 174 174 174 VAL VAL A . n
+A 1 175 ALA 175 175 175 ALA ALA A . n
+A 1 176 ARG 176 176 176 ARG ARG A . n
+A 1 177 ALA 177 177 177 ALA ALA A . n
+A 1 178 GLN 178 178 178 GLN GLN A . n
+A 1 179 TYR 179 179 179 TYR TYR A . n
+A 1 180 TYR 180 180 180 TYR TYR A . n
+A 1 181 LYS 181 181 181 LYS LYS A . n
+A 1 182 GLN 182 182 182 GLN GLN A . n
+A 1 183 HIS 183 183 183 HIS HIS A . n
+A 1 184 GLY 184 184 184 GLY GLY A . n
+A 1 185 TYR 185 185 185 TYR TYR A . n
+#
+loop_
+_pdbx_nonpoly_scheme.asym_id
+_pdbx_nonpoly_scheme.entity_id
+_pdbx_nonpoly_scheme.mon_id
+_pdbx_nonpoly_scheme.ndb_seq_num
+_pdbx_nonpoly_scheme.pdb_seq_num
+_pdbx_nonpoly_scheme.auth_seq_num
+_pdbx_nonpoly_scheme.pdb_mon_id
+_pdbx_nonpoly_scheme.auth_mon_id
+_pdbx_nonpoly_scheme.pdb_strand_id
+_pdbx_nonpoly_scheme.pdb_ins_code
+C 3 HOH 1 201 201 HOH HOH A .
+C 3 HOH 2 203 203 HOH HOH A .
+C 3 HOH 3 210 210 HOH HOH A .
+C 3 HOH 4 211 211 HOH HOH A .
+C 3 HOH 5 212 212 HOH HOH A .
+C 3 HOH 6 213 213 HOH HOH A .
+C 3 HOH 7 214 214 HOH HOH A .
+C 3 HOH 8 216 216 HOH HOH A .
+C 3 HOH 9 221 221 HOH HOH A .
+C 3 HOH 10 222 222 HOH HOH A .
+C 3 HOH 11 223 223 HOH HOH A .
+C 3 HOH 12 224 224 HOH HOH A .
+C 3 HOH 13 226 226 HOH HOH A .
+C 3 HOH 14 227 227 HOH HOH A .
+C 3 HOH 15 228 228 HOH HOH A .
+C 3 HOH 16 229 229 HOH HOH A .
+C 3 HOH 17 231 231 HOH HOH A .
+C 3 HOH 18 234 234 HOH HOH A .
+C 3 HOH 19 236 236 HOH HOH A .
+C 3 HOH 20 245 245 HOH HOH A .
+C 3 HOH 21 246 246 HOH HOH A .
+C 3 HOH 22 248 248 HOH HOH A .
+C 3 HOH 23 249 249 HOH HOH A .
+C 3 HOH 24 252 252 HOH HOH A .
+C 3 HOH 25 254 254 HOH HOH A .
+C 3 HOH 26 256 256 HOH HOH A .
+C 3 HOH 27 258 258 HOH HOH A .
+C 3 HOH 28 260 260 HOH HOH A .
+C 3 HOH 29 261 261 HOH HOH A .
+C 3 HOH 30 262 262 HOH HOH A .
+C 3 HOH 31 263 263 HOH HOH A .
+C 3 HOH 32 265 265 HOH HOH A .
+C 3 HOH 33 267 267 HOH HOH A .
+C 3 HOH 34 269 269 HOH HOH A .
+C 3 HOH 35 270 270 HOH HOH A .
+C 3 HOH 36 271 271 HOH HOH A .
+C 3 HOH 37 272 272 HOH HOH A .
+C 3 HOH 38 273 273 HOH HOH A .
+C 3 HOH 39 275 275 HOH HOH A .
+C 3 HOH 40 276 276 HOH HOH A .
+C 3 HOH 41 277 277 HOH HOH A .
+C 3 HOH 42 278 278 HOH HOH A .
+C 3 HOH 43 279 279 HOH HOH A .
+C 3 HOH 44 280 280 HOH HOH A .
+C 3 HOH 45 281 281 HOH HOH A .
+C 3 HOH 46 282 282 HOH HOH A .
+C 3 HOH 47 283 283 HOH HOH A .
+C 3 HOH 48 284 284 HOH HOH A .
+C 3 HOH 49 285 285 HOH HOH A .
+C 3 HOH 50 286 286 HOH HOH A .
+C 3 HOH 51 290 290 HOH HOH A .
+C 3 HOH 52 291 291 HOH HOH A .
+C 3 HOH 53 292 292 HOH HOH A .
+C 3 HOH 54 295 295 HOH HOH A .
+C 3 HOH 55 298 298 HOH HOH A .
+C 3 HOH 56 299 299 HOH HOH A .
+C 3 HOH 57 300 300 HOH HOH A .
+C 3 HOH 58 301 301 HOH HOH A .
+C 3 HOH 59 302 302 HOH HOH A .
+C 3 HOH 60 303 303 HOH HOH A .
+C 3 HOH 61 305 305 HOH HOH A .
+C 3 HOH 62 308 308 HOH HOH A .
+C 3 HOH 63 309 309 HOH HOH A .
+C 3 HOH 64 311 311 HOH HOH A .
+C 3 HOH 65 312 312 HOH HOH A .
+C 3 HOH 66 314 314 HOH HOH A .
+C 3 HOH 67 315 315 HOH HOH A .
+C 3 HOH 68 316 316 HOH HOH A .
+C 3 HOH 69 317 317 HOH HOH A .
+C 3 HOH 70 318 318 HOH HOH A .
+C 3 HOH 71 319 319 HOH HOH A .
+C 3 HOH 72 320 320 HOH HOH A .
+C 3 HOH 73 321 321 HOH HOH A .
+C 3 HOH 74 322 322 HOH HOH A .
+C 3 HOH 75 323 323 HOH HOH A .
+C 3 HOH 76 324 324 HOH HOH A .
+C 3 HOH 77 325 325 HOH HOH A .
+C 3 HOH 78 326 326 HOH HOH A .
+C 3 HOH 79 328 328 HOH HOH A .
+C 3 HOH 80 329 329 HOH HOH A .
+C 3 HOH 81 330 330 HOH HOH A .
+C 3 HOH 82 331 331 HOH HOH A .
+C 3 HOH 83 332 332 HOH HOH A .
+C 3 HOH 84 333 333 HOH HOH A .
+C 3 HOH 85 334 334 HOH HOH A .
+C 3 HOH 86 335 335 HOH HOH A .
+C 3 HOH 87 336 336 HOH HOH A .
+C 3 HOH 88 338 338 HOH HOH A .
+C 3 HOH 89 339 339 HOH HOH A .
+C 3 HOH 90 344 344 HOH HOH A .
+C 3 HOH 91 345 345 HOH HOH A .
+C 3 HOH 92 347 347 HOH HOH A .
+C 3 HOH 93 348 348 HOH HOH A .
+C 3 HOH 94 349 349 HOH HOH A .
+C 3 HOH 95 350 350 HOH HOH A .
+C 3 HOH 96 351 351 HOH HOH A .
+C 3 HOH 97 352 352 HOH HOH A .
+C 3 HOH 98 353 353 HOH HOH A .
+C 3 HOH 99 354 354 HOH HOH A .
+C 3 HOH 100 355 355 HOH HOH A .
+C 3 HOH 101 359 359 HOH HOH A .
+C 3 HOH 102 360 360 HOH HOH A .
+C 3 HOH 103 361 361 HOH HOH A .
+C 3 HOH 104 362 362 HOH HOH A .
+C 3 HOH 105 364 364 HOH HOH A .
+C 3 HOH 106 365 365 HOH HOH A .
+C 3 HOH 107 369 369 HOH HOH A .
+C 3 HOH 108 370 370 HOH HOH A .
+C 3 HOH 109 371 371 HOH HOH A .
+C 3 HOH 110 372 372 HOH HOH A .
+C 3 HOH 111 374 374 HOH HOH A .
+C 3 HOH 112 375 375 HOH HOH A .
+C 3 HOH 113 377 377 HOH HOH A .
+C 3 HOH 114 378 378 HOH HOH A .
+C 3 HOH 115 379 379 HOH HOH A .
+C 3 HOH 116 380 380 HOH HOH A .
+C 3 HOH 117 383 383 HOH HOH A .
+C 3 HOH 118 384 384 HOH HOH A .
+C 3 HOH 119 386 386 HOH HOH A .
+C 3 HOH 120 388 388 HOH HOH A .
+C 3 HOH 121 389 389 HOH HOH A .
+C 3 HOH 122 391 391 HOH HOH A .
+C 3 HOH 123 392 392 HOH HOH A .
+C 3 HOH 124 393 393 HOH HOH A .
+C 3 HOH 125 394 394 HOH HOH A .
+C 3 HOH 126 395 395 HOH HOH A .
+C 3 HOH 127 396 396 HOH HOH A .
+C 3 HOH 128 399 399 HOH HOH A .
+C 3 HOH 129 400 400 HOH HOH A .
+C 3 HOH 130 401 401 HOH HOH A .
+C 3 HOH 131 402 402 HOH HOH A .
+C 3 HOH 132 403 403 HOH HOH A .
+C 3 HOH 133 405 405 HOH HOH A .
+C 3 HOH 134 406 406 HOH HOH A .
+C 3 HOH 135 410 410 HOH HOH A .
+C 3 HOH 136 411 411 HOH HOH A .
+C 3 HOH 137 412 412 HOH HOH A .
+C 3 HOH 138 413 413 HOH HOH A .
+C 3 HOH 139 414 414 HOH HOH A .
+C 3 HOH 140 415 415 HOH HOH A .
+C 3 HOH 141 416 416 HOH HOH A .
+C 3 HOH 142 420 420 HOH HOH A .
+C 3 HOH 143 421 421 HOH HOH A .
+C 3 HOH 144 422 422 HOH HOH A .
+C 3 HOH 145 423 423 HOH HOH A .
+C 3 HOH 146 424 424 HOH HOH A .
+C 3 HOH 147 431 431 HOH HOH A .
+C 3 HOH 148 432 432 HOH HOH A .
+C 3 HOH 149 433 433 HOH HOH A .
+C 3 HOH 150 434 434 HOH HOH A .
+C 3 HOH 151 440 440 HOH HOH A .
+C 3 HOH 152 441 441 HOH HOH A .
+C 3 HOH 153 442 442 HOH HOH A .
+C 3 HOH 154 443 443 HOH HOH A .
+C 3 HOH 155 444 444 HOH HOH A .
+C 3 HOH 156 445 445 HOH HOH A .
+C 3 HOH 157 446 446 HOH HOH A .
+C 3 HOH 158 447 447 HOH HOH A .
+C 3 HOH 159 448 448 HOH HOH A .
+C 3 HOH 160 450 450 HOH HOH A .
+C 3 HOH 161 451 451 HOH HOH A .
+C 3 HOH 162 452 452 HOH HOH A .
+C 3 HOH 163 453 453 HOH HOH A .
+C 3 HOH 164 454 454 HOH HOH A .
+#
+_pdbx_molecule_features.prd_id PRD_900017
+_pdbx_molecule_features.name triacetyl-beta-chitotriose
+_pdbx_molecule_features.type Oligosaccharide
+_pdbx_molecule_features.class Inhibitor
+_pdbx_molecule_features.details oligosaccharide
+#
+_pdbx_molecule.instance_id 1
+_pdbx_molecule.prd_id PRD_900017
+_pdbx_molecule.asym_id B
+#
+_pdbx_struct_assembly.id 1
+_pdbx_struct_assembly.details author_defined_assembly
+_pdbx_struct_assembly.method_details ?
+_pdbx_struct_assembly.oligomeric_details monomeric
+_pdbx_struct_assembly.oligomeric_count 1
+#
+_pdbx_struct_assembly_gen.assembly_id 1
+_pdbx_struct_assembly_gen.oper_expression 1
+_pdbx_struct_assembly_gen.asym_id_list A,B,C
+#
+_pdbx_struct_oper_list.id 1
+_pdbx_struct_oper_list.type 'identity operation'
+_pdbx_struct_oper_list.name 1_555
+_pdbx_struct_oper_list.symmetry_operation x,y,z
+_pdbx_struct_oper_list.matrix[1][1] 1.0000000000
+_pdbx_struct_oper_list.matrix[1][2] 0.0000000000
+_pdbx_struct_oper_list.matrix[1][3] 0.0000000000
+_pdbx_struct_oper_list.vector[1] 0.0000000000
+_pdbx_struct_oper_list.matrix[2][1] 0.0000000000
+_pdbx_struct_oper_list.matrix[2][2] 1.0000000000
+_pdbx_struct_oper_list.matrix[2][3] 0.0000000000
+_pdbx_struct_oper_list.vector[2] 0.0000000000
+_pdbx_struct_oper_list.matrix[3][1] 0.0000000000
+_pdbx_struct_oper_list.matrix[3][2] 0.0000000000
+_pdbx_struct_oper_list.matrix[3][3] 1.0000000000
+_pdbx_struct_oper_list.vector[3] 0.0000000000
+#
+loop_
+_pdbx_audit_revision_history.ordinal
+_pdbx_audit_revision_history.data_content_type
+_pdbx_audit_revision_history.major_revision
+_pdbx_audit_revision_history.minor_revision
+_pdbx_audit_revision_history.revision_date
+1 'Structure model' 1 0 1995-01-26
+2 'Structure model' 1 1 2008-03-24
+3 'Structure model' 1 2 2011-07-13
+4 'Structure model' 2 0 2020-07-29
+#
+loop_
+_pdbx_audit_revision_details.ordinal
+_pdbx_audit_revision_details.revision_ordinal
+_pdbx_audit_revision_details.data_content_type
+_pdbx_audit_revision_details.provider
+_pdbx_audit_revision_details.type
+_pdbx_audit_revision_details.description
+_pdbx_audit_revision_details.details
+1 1 'Structure model' repository 'Initial release' ? ?
+2 4 'Structure model' repository Remediation 'Carbohydrate remediation' ?
+#
+loop_
+_pdbx_audit_revision_group.ordinal
+_pdbx_audit_revision_group.revision_ordinal
+_pdbx_audit_revision_group.data_content_type
+_pdbx_audit_revision_group.group
+1 2 'Structure model' 'Version format compliance'
+2 3 'Structure model' 'Non-polymer description'
+3 3 'Structure model' 'Version format compliance'
+4 4 'Structure model' 'Atomic model'
+5 4 'Structure model' 'Data collection'
+6 4 'Structure model' 'Derived calculations'
+7 4 'Structure model' Other
+8 4 'Structure model' 'Structure summary'
+#
+loop_
+_pdbx_audit_revision_category.ordinal
+_pdbx_audit_revision_category.revision_ordinal
+_pdbx_audit_revision_category.data_content_type
+_pdbx_audit_revision_category.category
+1 4 'Structure model' atom_site
+2 4 'Structure model' chem_comp
+3 4 'Structure model' entity
+4 4 'Structure model' entity_name_com
+5 4 'Structure model' pdbx_branch_scheme
+6 4 'Structure model' pdbx_chem_comp_identifier
+7 4 'Structure model' pdbx_database_status
+8 4 'Structure model' pdbx_entity_branch
+9 4 'Structure model' pdbx_entity_branch_descriptor
+10 4 'Structure model' pdbx_entity_branch_link
+11 4 'Structure model' pdbx_entity_branch_list
+12 4 'Structure model' pdbx_entity_nonpoly
+13 4 'Structure model' pdbx_molecule_features
+14 4 'Structure model' pdbx_nonpoly_scheme
+15 4 'Structure model' pdbx_struct_assembly_gen
+16 4 'Structure model' struct_asym
+17 4 'Structure model' struct_conn
+18 4 'Structure model' struct_site
+19 4 'Structure model' struct_site_gen
+#
+loop_
+_pdbx_audit_revision_item.ordinal
+_pdbx_audit_revision_item.revision_ordinal
+_pdbx_audit_revision_item.data_content_type
+_pdbx_audit_revision_item.item
+1 4 'Structure model' '_atom_site.B_iso_or_equiv'
+2 4 'Structure model' '_atom_site.Cartn_x'
+3 4 'Structure model' '_atom_site.Cartn_y'
+4 4 'Structure model' '_atom_site.Cartn_z'
+5 4 'Structure model' '_atom_site.auth_asym_id'
+6 4 'Structure model' '_atom_site.auth_atom_id'
+7 4 'Structure model' '_atom_site.auth_seq_id'
+8 4 'Structure model' '_atom_site.label_asym_id'
+9 4 'Structure model' '_atom_site.label_atom_id'
+10 4 'Structure model' '_atom_site.type_symbol'
+11 4 'Structure model' '_chem_comp.name'
+12 4 'Structure model' '_chem_comp.type'
+13 4 'Structure model' '_entity.formula_weight'
+14 4 'Structure model' '_entity.pdbx_description'
+15 4 'Structure model' '_entity.pdbx_number_of_molecules'
+16 4 'Structure model' '_entity.type'
+17 4 'Structure model' '_pdbx_database_status.process_site'
+18 4 'Structure model' '_pdbx_struct_assembly_gen.asym_id_list'
+19 4 'Structure model' '_struct_conn.pdbx_dist_value'
+20 4 'Structure model' '_struct_conn.pdbx_leaving_atom_flag'
+21 4 'Structure model' '_struct_conn.ptnr1_auth_asym_id'
+22 4 'Structure model' '_struct_conn.ptnr1_auth_seq_id'
+23 4 'Structure model' '_struct_conn.ptnr1_label_asym_id'
+24 4 'Structure model' '_struct_conn.ptnr1_label_atom_id'
+25 4 'Structure model' '_struct_conn.ptnr2_auth_asym_id'
+26 4 'Structure model' '_struct_conn.ptnr2_auth_seq_id'
+27 4 'Structure model' '_struct_conn.ptnr2_label_asym_id'
+28 4 'Structure model' '_struct_conn.ptnr2_label_atom_id'
+#
+_software.name TNT
+_software.classification refinement
+_software.version .
+_software.citation_id ?
+_software.pdbx_ordinal 1
+#
+loop_
+_pdbx_validate_rmsd_bond.id
+_pdbx_validate_rmsd_bond.PDB_model_num
+_pdbx_validate_rmsd_bond.auth_atom_id_1
+_pdbx_validate_rmsd_bond.auth_asym_id_1
+_pdbx_validate_rmsd_bond.auth_comp_id_1
+_pdbx_validate_rmsd_bond.auth_seq_id_1
+_pdbx_validate_rmsd_bond.PDB_ins_code_1
+_pdbx_validate_rmsd_bond.label_alt_id_1
+_pdbx_validate_rmsd_bond.auth_atom_id_2
+_pdbx_validate_rmsd_bond.auth_asym_id_2
+_pdbx_validate_rmsd_bond.auth_comp_id_2
+_pdbx_validate_rmsd_bond.auth_seq_id_2
+_pdbx_validate_rmsd_bond.PDB_ins_code_2
+_pdbx_validate_rmsd_bond.label_alt_id_2
+_pdbx_validate_rmsd_bond.bond_value
+_pdbx_validate_rmsd_bond.bond_target_value
+_pdbx_validate_rmsd_bond.bond_deviation
+_pdbx_validate_rmsd_bond.bond_standard_deviation
+_pdbx_validate_rmsd_bond.linker_flag
+1 1 CD A GLU 24 ? ? OE2 A GLU 24 ? ? 1.323 1.252 0.071 0.011 N
+2 1 CD A GLU 57 ? ? OE1 A GLU 57 ? ? 1.337 1.252 0.085 0.011 N
+#
+loop_
+_pdbx_validate_rmsd_angle.id
+_pdbx_validate_rmsd_angle.PDB_model_num
+_pdbx_validate_rmsd_angle.auth_atom_id_1
+_pdbx_validate_rmsd_angle.auth_asym_id_1
+_pdbx_validate_rmsd_angle.auth_comp_id_1
+_pdbx_validate_rmsd_angle.auth_seq_id_1
+_pdbx_validate_rmsd_angle.PDB_ins_code_1
+_pdbx_validate_rmsd_angle.label_alt_id_1
+_pdbx_validate_rmsd_angle.auth_atom_id_2
+_pdbx_validate_rmsd_angle.auth_asym_id_2
+_pdbx_validate_rmsd_angle.auth_comp_id_2
+_pdbx_validate_rmsd_angle.auth_seq_id_2
+_pdbx_validate_rmsd_angle.PDB_ins_code_2
+_pdbx_validate_rmsd_angle.label_alt_id_2
+_pdbx_validate_rmsd_angle.auth_atom_id_3
+_pdbx_validate_rmsd_angle.auth_asym_id_3
+_pdbx_validate_rmsd_angle.auth_comp_id_3
+_pdbx_validate_rmsd_angle.auth_seq_id_3
+_pdbx_validate_rmsd_angle.PDB_ins_code_3
+_pdbx_validate_rmsd_angle.label_alt_id_3
+_pdbx_validate_rmsd_angle.angle_value
+_pdbx_validate_rmsd_angle.angle_target_value
+_pdbx_validate_rmsd_angle.angle_deviation
+_pdbx_validate_rmsd_angle.angle_standard_deviation
+_pdbx_validate_rmsd_angle.linker_flag
+1 1 CB A ASP 3 ? ? CG A ASP 3 ? ? OD1 A ASP 3 ? ? 124.70 118.30 6.40 0.90 N
+2 1 CB A ASP 3 ? ? CG A ASP 3 ? ? OD2 A ASP 3 ? ? 111.51 118.30 -6.79 0.90 N
+3 1 CB A ASP 41 ? ? CG A ASP 41 ? ? OD1 A ASP 41 ? ? 111.10 118.30 -7.20 0.90 N
+4 1 CB A ASP 41 ? ? CG A ASP 41 ? ? OD2 A ASP 41 ? ? 124.56 118.30 6.26 0.90 N
+5 1 NE A ARG 47 ? ? CZ A ARG 47 ? ? NH2 A ARG 47 ? ? 117.15 120.30 -3.15 0.50 N
+6 1 CB A ASP 86 ? ? CG A ASP 86 ? ? OD1 A ASP 86 ? ? 126.67 118.30 8.37 0.90 N
+7 1 CB A ASP 86 ? ? CG A ASP 86 ? ? OD2 A ASP 86 ? ? 108.54 118.30 -9.76 0.90 N
+8 1 NE A ARG 87 ? ? CZ A ARG 87 ? ? NH1 A ARG 87 ? ? 123.69 120.30 3.39 0.50 N
+9 1 CB A ASP 97 ? ? CG A ASP 97 ? ? OD1 A ASP 97 ? ? 125.10 118.30 6.80 0.90 N
+10 1 CB A ASP 97 ? ? CG A ASP 97 ? ? OD2 A ASP 97 ? ? 109.61 118.30 -8.69 0.90 N
+11 1 NE A ARG 99 ? ? CZ A ARG 99 ? ? NH2 A ARG 99 ? ? 116.15 120.30 -4.15 0.50 N
+12 1 NE A ARG 155 ? ? CZ A ARG 155 ? ? NH1 A ARG 155 ? ? 116.86 120.30 -3.44 0.50 N
+13 1 CB A ASP 168 ? ? CG A ASP 168 ? ? OD2 A ASP 168 ? ? 123.79 118.30 5.49 0.90 N
+14 1 NE A ARG 176 ? ? CZ A ARG 176 ? ? NH1 A ARG 176 ? ? 123.84 120.30 3.54 0.50 N
+15 1 NE A ARG 176 ? ? CZ A ARG 176 ? ? NH2 A ARG 176 ? ? 117.05 120.30 -3.25 0.50 N
+#
+loop_
+_pdbx_validate_torsion.id
+_pdbx_validate_torsion.PDB_model_num
+_pdbx_validate_torsion.auth_comp_id
+_pdbx_validate_torsion.auth_asym_id
+_pdbx_validate_torsion.auth_seq_id
+_pdbx_validate_torsion.PDB_ins_code
+_pdbx_validate_torsion.label_alt_id
+_pdbx_validate_torsion.phi
+_pdbx_validate_torsion.psi
+1 1 CYS A 29 ? ? -127.28 -169.17
+2 1 ASP A 168 ? ? -151.11 16.46
+#
+loop_
+_pdbx_branch_scheme.asym_id
+_pdbx_branch_scheme.entity_id
+_pdbx_branch_scheme.mon_id
+_pdbx_branch_scheme.num
+_pdbx_branch_scheme.pdb_asym_id
+_pdbx_branch_scheme.pdb_mon_id
+_pdbx_branch_scheme.pdb_seq_num
+_pdbx_branch_scheme.auth_asym_id
+_pdbx_branch_scheme.auth_mon_id
+_pdbx_branch_scheme.auth_seq_num
+_pdbx_branch_scheme.hetero
+B 2 NAG 1 B NAG 1 ? NAG 3 n
+B 2 NAG 2 B NAG 2 ? NAG 2 n
+B 2 NAG 3 B NAG 3 ? NAG 1 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
+NAG 'CONDENSED IUPAC CARBOHYDRATE SYMBOL' GMML 1.0 DGlcpNAcb
+NAG 'COMMON NAME' GMML 1.0 N-acetyl-b-D-glucopyranosamine
+NAG 'IUPAC CARBOHYDRATE SYMBOL' PDB-CARE 1.0 b-D-GlcpNAc
+NAG 'SNFG CARBOHYDRATE SYMBOL' GMML 1.0 GlcNAc
+#
+_pdbx_entity_branch.entity_id 2
+_pdbx_entity_branch.type oligosaccharide
+#
+loop_
+_pdbx_entity_branch_descriptor.ordinal
+_pdbx_entity_branch_descriptor.entity_id
+_pdbx_entity_branch_descriptor.descriptor
+_pdbx_entity_branch_descriptor.type
+_pdbx_entity_branch_descriptor.program
+_pdbx_entity_branch_descriptor.program_version
+1 2 DGlcpNAcb1-4DGlcpNAcb1-4DGlcpNAcb1-ROH 'Glycam Condensed Sequence' GMML 1.0
+2 2 'WURCS=2.0/1,3,2/[a2122h-1b_1-5_2*NCC/3=O]/1-1-1/a4-b1_b4-c1' WURCS PDB2Glycan 1.1.0
+3 2 '[][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}}' LINUCS PDB-CARE ?
+#
+loop_
+_pdbx_entity_branch_link.link_id
+_pdbx_entity_branch_link.entity_id
+_pdbx_entity_branch_link.entity_branch_list_num_1
+_pdbx_entity_branch_link.comp_id_1
+_pdbx_entity_branch_link.atom_id_1
+_pdbx_entity_branch_link.leaving_atom_id_1
+_pdbx_entity_branch_link.entity_branch_list_num_2
+_pdbx_entity_branch_link.comp_id_2
+_pdbx_entity_branch_link.atom_id_2
+_pdbx_entity_branch_link.leaving_atom_id_2
+_pdbx_entity_branch_link.value_order
+_pdbx_entity_branch_link.details
+1 2 2 NAG C1 O1 1 NAG O4 HO4 sing ?
+2 2 3 NAG C1 O1 2 NAG O4 HO4 sing ?
+#
+loop_
+_pdbx_entity_branch_list.entity_id
+_pdbx_entity_branch_list.comp_id
+_pdbx_entity_branch_list.num
+_pdbx_entity_branch_list.hetero
+2 NAG 1 n
+2 NAG 2 n
+2 NAG 3 n
+#
+_pdbx_entity_nonpoly.entity_id 3
+_pdbx_entity_nonpoly.name water
+_pdbx_entity_nonpoly.comp_id HOH
+#
--
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