From 4673673fe46508eae666903ef1e320ca57e74c16 Mon Sep 17 00:00:00 2001 From: "Maarten L. Hekkelman" Date: Wed, 25 Aug 2021 16:27:09 +0200 Subject: [PATCH] Added test case --- CMakeLists.txt | 39 +- src/dssp.cpp | 423 ++++++++ src/dssp.hpp | 39 + src/mkdssp.cpp | 385 +------- src/mkdssp.hpp | 26 + test/1cbs-dssp.cif | 2365 ++++++++++++++++++++++++++++++++++++++++++++ test/1cbs.cif.gz | Bin 0 -> 37179 bytes test/1cbs.dssp | 165 ++++ test/unit-test.cpp | 127 +++ 9 files changed, 3182 insertions(+), 387 deletions(-) create mode 100644 src/dssp.cpp create mode 100644 src/dssp.hpp create mode 100644 src/mkdssp.hpp create mode 100644 test/1cbs-dssp.cif create mode 100644 test/1cbs.cif.gz create mode 100644 test/1cbs.dssp create mode 100644 test/unit-test.cpp diff --git a/CMakeLists.txt b/CMakeLists.txt index 856ca2d..efd5adf 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -45,8 +45,8 @@ if(MSVC) # On Windows, do not install in the system location if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND NOT ($ENV{LOCALAPPDATA} STREQUAL "")) - message(WARNING "The executable will be installed in $ENV{LOCALAPPDATA}/${PROJECT_NAME}") - set(CMAKE_INSTALL_PREFIX "$ENV{LOCALAPPDATA}/${PROJECT_NAME}" CACHE PATH "..." FORCE) + message(WARNING "The executable will be installed in $ENV{LOCALAPPDATA}") + set(CMAKE_INSTALL_PREFIX "$ENV{LOCALAPPDATA}" CACHE PATH "..." FORCE) endif() # Find out the processor type for the target @@ -92,7 +92,7 @@ string(TIMESTAMP BUILD_DATE_TIME "%Y-%m-%d" UTC) configure_file("${CMAKE_SOURCE_DIR}/src/revision.hpp.in" "${CMAKE_BINARY_DIR}/revision.hpp" @ONLY) # Optionally use mrc to create resources -find_program(MRC mrc HINTS "$ENV{LOCALAPPDATA}/mrc" "${CMAKE_INSTALL_PREFIX}/../mrc" "/usr/local/bin") +find_program(MRC mrc HINTS "$ENV{LOCALAPPDATA}/bin" "$ENV{LOCALAPPDATA}/mrc" "${CMAKE_INSTALL_PREFIX}/../mrc" "/usr/local/bin") if(MRC) option(USE_RSRC "Use mrc to create resources" ON) @@ -119,7 +119,7 @@ message(STATUS "Boost libraries in: ${Boost_LIBRARY_DIRS}") find_package(ZLIB) find_package(BZip2) -find_package(cifpp 1.0 REQUIRED) +find_package(cifpp 1.0 REQUIRED HINTS $ENV{LOCALAPPDATA}/cifpp) if(CIFPP_FOUND) add_compile_definitions("DATA_DIR=\"${CIFPP_SHARE_DIR}\"") @@ -150,6 +150,8 @@ include_directories( ) add_executable(mkdssp + ${PROJECT_SOURCE_DIR}/src/dssp.cpp + ${PROJECT_SOURCE_DIR}/src/dssp.hpp ${PROJECT_SOURCE_DIR}/src/mkdssp.cpp ${DSSP_RESOURCE}) @@ -159,5 +161,32 @@ install(TARGETS ${PROJECT_NAME} # manual -install(FILES doc/mkdssp.1 DESTINATION ${CMAKE_INSTALL_DATADIR}/man/man1) +install(FILES doc/mkdssp.1 + DESTINATION ${CMAKE_INSTALL_DATADIR}/man/man1) +# test + +add_executable(unit-test ${PROJECT_SOURCE_DIR}/test/unit-test.cpp ${PROJECT_SOURCE_DIR}/src/dssp.cpp ${DSSP_RESOURCE}) + +target_include_directories(unit-test PRIVATE + ${CMAKE_CURRENT_SOURCE_DIR}/include +) + +target_link_libraries(unit-test Threads::Threads ${Boost_LIBRARIES} cifpp::cifpp) + +if(${ZLIB_FOUND}) + target_link_libraries(unit-test ZLIB::ZLIB) +endif() + +if(${BZip2_FOUND}) + target_link_libraries(unit-test BZip2::BZip2) +endif() + +if(MSVC) + # Specify unwind semantics so that MSVC knowns how to handle exceptions + target_compile_options(unit-test PRIVATE /EHsc) +endif() + +add_test(NAME unit-test + COMMAND $ + WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}/test) \ No newline at end of file diff --git a/src/dssp.cpp b/src/dssp.cpp new file mode 100644 index 0000000..2b8e790 --- /dev/null +++ b/src/dssp.cpp @@ -0,0 +1,423 @@ +/*- + * SPDX-License-Identifier: BSD-2-Clause + * + * Copyright (c) 2020 NKI/AVL, Netherlands Cancer Institute + * + * Redistribution and use in source and binary forms, with or without + * modification, are permitted provided that the following conditions are met: + * + * 1. Redistributions of source code must retain the above copyright notice, this + * list of conditions and the following disclaimer + * 2. Redistributions in binary form must reproduce the above copyright notice, + * this list of conditions and the following disclaimer in the documentation + * and/or other materials provided with the distribution. + * + * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND + * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED + * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE + * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR + * ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES + * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; + * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND + * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT + * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS + * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. + */ + +#if __has_include("config.hpp") +#include "config.hpp" +#endif + +#include +#include +#include +#include + +#include +#include + +#include +#include + +#include "dssp.hpp" + +// -------------------------------------------------------------------- + +namespace { + std::string gVersionNr, gVersionDate; +} + +void load_version_info() +{ + const std::regex + rxVersionNr(R"(build-(\d+)-g[0-9a-f]{7}(-dirty)?)"), + rxVersionDate(R"(Date: +(\d{4}-\d{2}-\d{2}).*)"), + rxVersionNr2(R"(mkdssp-version: (\d+(?:\.\d+)+))"); + +#include "revision.hpp" + + struct membuf : public std::streambuf + { + membuf(char* data, size_t length) { this->setg(data, data, data + length); } + } buffer(const_cast(kRevision), sizeof(kRevision)); + + std::istream is(&buffer); + + std::string line; + + while (getline(is, line)) + { + std::smatch m; + + if (std::regex_match(line, m, rxVersionNr)) + { + gVersionNr = m[1]; + if (m[2].matched) + gVersionNr += '*'; + continue; + } + + if (std::regex_match(line, m, rxVersionDate)) + { + gVersionDate = m[1]; + continue; + } + + // always the first, replace with more specific if followed by the other info + if (std::regex_match(line, m, rxVersionNr2)) + { + gVersionNr = m[1]; + continue; + } + } +} + +std::string get_version_nr() +{ + return gVersionNr/* + '/' + cif::get_version_nr()*/; +} + +std::string get_version_date() +{ + return gVersionDate; +} + +std::string get_version_string() +{ + return gVersionNr + " " + gVersionDate; +} + +// -------------------------------------------------------------------- + +std::string ResidueToDSSPLine(const mmcif::DSSP::ResidueInfo& info) +{ +/* + This is the header line for the residue lines in a DSSP file: + + # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA + */ + boost::format kDSSPResidueLine( + "%5.5d%5.5d%1.1s%1.1s %c %c%c%c%c%c%c%c%c%c%4.4d%4.4d%c%4.4d %11s%11s%11s%11s %6.3f%6.1f%6.1f%6.1f%6.1f %6.1f %6.1f %6.1f"); + + auto& residue = info.residue(); + + if (residue.asymID().length() > 1) + throw std::runtime_error("This file contains data that won't fit in the original DSSP format"); + + char code = 'X'; + if (mmcif::kAAMap.find(residue.compoundID()) != mmcif::kAAMap.end()) + code = mmcif::kAAMap.at(residue.compoundID()); + + if (code == 'C') // a cysteine + { + auto ssbridgenr = info.ssBridgeNr(); + if (ssbridgenr) + code = 'a' + ((ssbridgenr - 1) % 26); + } + + char ss; + switch (info.ss()) + { + case mmcif::ssAlphahelix: ss = 'H'; break; + case mmcif::ssBetabridge: ss = 'B'; break; + case mmcif::ssStrand: ss = 'E'; break; + case mmcif::ssHelix_3: ss = 'G'; break; + case mmcif::ssHelix_5: ss = 'I'; break; + case mmcif::ssHelix_PPII: ss = 'P'; break; + case mmcif::ssTurn: ss = 'T'; break; + case mmcif::ssBend: ss = 'S'; break; + case mmcif::ssLoop: ss = ' '; break; + } + + char helix[4] = { ' ', ' ', ' ', ' ' }; + for (mmcif::HelixType helixType: { mmcif::HelixType::rh_3_10, mmcif::HelixType::rh_alpha, mmcif::HelixType::rh_pi, mmcif::HelixType::rh_pp }) + { + switch (info.helix(helixType)) + { + case mmcif::Helix::None: helix[static_cast(helixType)] = ' '; break; + case mmcif::Helix::Start: helix[static_cast(helixType)] = '>'; break; + case mmcif::Helix::End: helix[static_cast(helixType)] = '<'; break; + case mmcif::Helix::StartAndEnd: helix[static_cast(helixType)] = 'X'; break; + case mmcif::Helix::Middle: helix[static_cast(helixType)] = (helixType == mmcif::HelixType::rh_pp ? 'P' : static_cast('3' + static_cast(helixType))); break; + } + } + + char bend = ' '; + if (info.bend()) + bend = 'S'; + + double alpha = residue.alpha(); + char chirality = alpha == 360 ? ' ' : (alpha < 0 ? '-' : '+'); + + uint32_t bp[2] = {}; + char bridgelabel[2] = { ' ', ' ' }; + for (uint32_t i: { 0, 1 }) + { + const auto& [p, ladder, parallel] = info.bridgePartner(i); + if (not p) + continue; + + bp[i] = p.nr() % 10000; // won't fit otherwise... + bridgelabel[i] = (parallel ? 'a' : 'A') + ladder % 26; + } + + char sheet = ' '; + if (info.sheet() != 0) + sheet = 'A' + (info.sheet() - 1) % 26; + + std::string NHO[2], ONH[2]; + for (int i: { 0, 1 }) + { + const auto& [donor, donorE] = info.donor(i); + const auto& [acceptor, acceptorE] = info.acceptor(i); + + NHO[i] = ONH[i] = "0, 0.0"; + + if (acceptor) + { + auto d = acceptor.nr() - info.nr(); + NHO[i] = (boost::format("%d,%3.1f") % d % acceptorE).str(); + } + + if (donor) + { + auto d = donor.nr() - info.nr(); + ONH[i] = (boost::format("%d,%3.1f") % d % donorE).str(); + } + } + + auto ca = residue.atomByID("CA"); + auto const& [cax, cay, caz] = ca.location(); + + return (kDSSPResidueLine % info.nr() % ca.authSeqID() % ca.pdbxAuthInsCode() % ca.authAsymID() % code % + ss % helix[3] % helix[0] % helix[1] % helix[2] % bend % chirality % bridgelabel[0] % bridgelabel[1] % + bp[0] % bp[1] % sheet % floor(info.accessibility() + 0.5) % + NHO[0] % ONH[0] % NHO[1] % ONH[1] % + residue.tco() % residue.kappa() % alpha % residue.phi() % residue.psi() % + cax % cay % caz).str(); +} + +void writeDSSP(const mmcif::Structure& structure, const mmcif::DSSP& dssp, std::ostream& os) +{ + const std::string kFirstLine("==== Secondary Structure Definition by the program DSSP, NKI version 4.0 ==== "); + boost::format kHeaderLine("%1% %|127t|%2%"); + + using namespace boost::gregorian; + + auto stats = dssp.GetStatistics(); + + date today = day_clock::local_day(); + + auto& cf = structure.getFile().file(); + + os << kHeaderLine % (kFirstLine + "DATE=" + to_iso_extended_string(today)) % '.' << std::endl + << kHeaderLine % "REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637" % '.' << std::endl + << GetPDBHEADERLine(cf, 127) << '.' << std::endl + << GetPDBCOMPNDLine(cf, 127) << '.' << std::endl + << GetPDBSOURCELine(cf, 127) << '.' << std::endl + << GetPDBAUTHORLine(cf, 127) << '.' << std::endl; + + os << boost::format("%5.5d%3.3d%3.3d%3.3d%3.3d TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) %|127t|%c") % + stats.nrOfResidues % stats.nrOfChains % stats.nrOfSSBridges % stats.nrOfIntraChainSSBridges % (stats.nrOfSSBridges - stats.nrOfIntraChainSSBridges) % '.' << std::endl; + os << kHeaderLine % (boost::format("%8.1f ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2)") % stats.accessibleSurface) % '.' << std::endl; + + // hydrogenbond summary + + os << kHeaderLine % ( + boost::format("%5.5d%5.1f TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES") + % stats.nrOfHBonds % (stats.nrOfHBonds * 100.0 / stats.nrOfResidues)) % '.' << std::endl; + + os << kHeaderLine % ( + boost::format("%5.5d%5.1f TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES") + % stats.nrOfHBondsInParallelBridges % (stats.nrOfHBondsInParallelBridges * 100.0 / stats.nrOfResidues)) % '.' << std::endl; + + os << kHeaderLine % ( + boost::format("%5.5d%5.1f TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES") + % stats.nrOfHBondsInAntiparallelBridges % (stats.nrOfHBondsInAntiparallelBridges * 100.0 / stats.nrOfResidues)) % '.' << std::endl; + + boost::format kHBondsLine("%5.5d%5.1f TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I%c%1.1d), SAME NUMBER PER 100 RESIDUES"); + for (int k = 0; k < 11; ++k) + os << kHeaderLine % (kHBondsLine % stats.nrOfHBondsPerDistance[k] % (stats.nrOfHBondsPerDistance[k] * 100.0 / stats.nrOfResidues) % (k - 5 < 0 ? '-' : '+') % abs(k - 5)) % '.' << std::endl; + + // histograms... + os << " 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** ." << std::endl; + + for (auto hi: stats.residuesPerAlphaHelixHistogram) + os << boost::format("%3.3d") % hi; + os << " RESIDUES PER ALPHA HELIX ." << std::endl; + + for (auto hi: stats.parallelBridgesPerLadderHistogram) + os << boost::format("%3.3d") % hi; + os << " PARALLEL BRIDGES PER LADDER ." << std::endl; + + for (auto hi: stats.antiparallelBridgesPerLadderHistogram) + os << boost::format("%3.3d") % hi; + os << " ANTIPARALLEL BRIDGES PER LADDER ." << std::endl; + + for (auto hi: stats.laddersPerSheetHistogram) + os << boost::format("%3.3d") % hi; + os << " LADDERS PER SHEET ." << std::endl; + + // per residue information + + os << " # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA" << std::endl; + boost::format kDSSPResidueLine( + "%5.5d !%c 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0"); + + int last = 0; + for (auto ri: dssp) + { + // insert a break line whenever we detect missing residues + // can be the transition to a different chain, or missing residues in the current chain + + if (ri.nr() != last + 1) + os << (kDSSPResidueLine % (last + 1) % (ri.chainBreak() == mmcif::ChainBreak::NewChain ? '*' : ' ')) << std::endl; + + os << ResidueToDSSPLine(ri) << std::endl; + last = ri.nr(); + } +} + +void annotateDSSP(mmcif::Structure& structure, const mmcif::DSSP& dssp, bool writeOther, std::ostream& os) +{ + auto& db = structure.getFile().data(); + + if (dssp.empty()) + { + if (cif::VERBOSE) + std::cout << "No secondary structure information found" << std::endl; + } + else + { + // replace all struct_conf and struct_conf_type records + auto& structConfType = db["struct_conf_type"]; + structConfType.clear(); + + auto& structConf = db["struct_conf"]; + structConf.clear(); + + std::map foundTypes; + + auto st = dssp.begin(), lt = st; + auto lastSS = st->ss(); + + for (auto t = dssp.begin(); ; lt = t, ++t) + { + bool stop = t == dssp.end(); + + bool flush = (stop or t->ss() != lastSS); + + if (flush and (writeOther or lastSS != mmcif::SecondaryStructureType::ssLoop)) + { + auto& rb = st->residue(); + auto& re = lt->residue(); + + std::string id; + switch (lastSS) + { + case mmcif::SecondaryStructureType::ssHelix_3: + id = "HELX_RH_3T_P"; + break; + + case mmcif::SecondaryStructureType::ssAlphahelix: + id = "HELX_RH_AL_P"; + break; + + case mmcif::SecondaryStructureType::ssHelix_5: + id = "HELX_RH_PI_P"; + break; + + case mmcif::SecondaryStructureType::ssHelix_PPII: + id = "HELX_LH_PP_P"; + break; + + case mmcif::SecondaryStructureType::ssTurn: + id = "TURN_TY1_P"; + break; + + case mmcif::SecondaryStructureType::ssBend: + id = "BEND"; + break; + + case mmcif::SecondaryStructureType::ssBetabridge: + case mmcif::SecondaryStructureType::ssStrand: + id = "STRN"; + break; + + case mmcif::SecondaryStructureType::ssLoop: + id = "OTHER"; + break; + } + + if (foundTypes.count(id) == 0) + { + structConfType.emplace({ + { "id", id }, + { "criteria", "DSSP" } + }); + foundTypes[id] = 1; + } + + structConf.emplace({ + { "conf_type_id", id }, + { "id", id + std::to_string(foundTypes[id]++) }, + // { "pdbx_PDB_helix_id", vS(12, 14) }, + { "beg_label_comp_id", rb.compoundID() }, + { "beg_label_asym_id", rb.asymID() }, + { "beg_label_seq_id", rb.seqID() }, + { "pdbx_beg_PDB_ins_code", rb.authInsCode() }, + { "end_label_comp_id", re.compoundID() }, + { "end_label_asym_id", re.asymID() }, + { "end_label_seq_id", re.seqID() }, + { "pdbx_end_PDB_ins_code", re.authInsCode() }, + + { "beg_auth_comp_id", rb.compoundID() }, + { "beg_auth_asym_id", rb.authAsymID() }, + { "beg_auth_seq_id", rb.authSeqID() }, + { "end_auth_comp_id", re.compoundID() }, + { "end_auth_asym_id", re.authAsymID() }, + { "end_auth_seq_id", re.authSeqID() } + + // { "pdbx_PDB_helix_class", vS(39, 40) }, + // { "details", vS(41, 70) }, + // { "pdbx_PDB_helix_length", vI(72, 76) } + }); + + st = t; + } + + if (lastSS != t->ss()) + { + st = t; + lastSS = t->ss(); + } + + if (stop) + break; + } + } + + db.add_software("dssp", "other", get_version_nr(), get_version_date()); + + db.write(os); +} diff --git a/src/dssp.hpp b/src/dssp.hpp new file mode 100644 index 0000000..590d38b --- /dev/null +++ b/src/dssp.hpp @@ -0,0 +1,39 @@ +/*- + * SPDX-License-Identifier: BSD-2-Clause + * + * Copyright (c) 2020 NKI/AVL, Netherlands Cancer Institute + * + * Redistribution and use in source and binary forms, with or without + * modification, are permitted provided that the following conditions are met: + * + * 1. Redistributions of source code must retain the above copyright notice, this + * list of conditions and the following disclaimer + * 2. Redistributions in binary form must reproduce the above copyright notice, + * this list of conditions and the following disclaimer in the documentation + * and/or other materials provided with the distribution. + * + * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND + * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED + * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE + * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR + * ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES + * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; + * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND + * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT + * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS + * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. + */ + +#pragma once + +#include +#include + +void load_version_info(); +std::string get_version_nr(); +std::string get_version_date(); +std::string get_version_string(); + +void writeDSSP(const mmcif::Structure& structure, const mmcif::DSSP& dssp, std::ostream& os); +void annotateDSSP(mmcif::Structure& structure, const mmcif::DSSP& dssp, bool writeOther, std::ostream& os); + diff --git a/src/mkdssp.cpp b/src/mkdssp.cpp index 6faa3bb..a09a923 100644 --- a/src/mkdssp.cpp +++ b/src/mkdssp.cpp @@ -46,6 +46,8 @@ #include #include +#include "dssp.hpp" + namespace fs = std::filesystem; namespace io = boost::iostreams; namespace po = boost::program_options; @@ -69,386 +71,6 @@ void print_what (const std::exception& e) // -------------------------------------------------------------------- -namespace { - std::string gVersionNr, gVersionDate, VERSION_STRING; -} - -void load_version_info() -{ - const std::regex - rxVersionNr(R"(build-(\d+)-g[0-9a-f]{7}(-dirty)?)"), - rxVersionDate(R"(Date: +(\d{4}-\d{2}-\d{2}).*)"), - rxVersionNr2(R"(mkdssp-version: (\d+(?:\.\d+)+))"); - -#include "revision.hpp" - - struct membuf : public std::streambuf - { - membuf(char* data, size_t length) { this->setg(data, data, data + length); } - } buffer(const_cast(kRevision), sizeof(kRevision)); - - std::istream is(&buffer); - - std::string line; - - while (getline(is, line)) - { - std::smatch m; - - if (std::regex_match(line, m, rxVersionNr)) - { - gVersionNr = m[1]; - if (m[2].matched) - gVersionNr += '*'; - continue; - } - - if (std::regex_match(line, m, rxVersionDate)) - { - gVersionDate = m[1]; - continue; - } - - // always the first, replace with more specific if followed by the other info - if (std::regex_match(line, m, rxVersionNr2)) - { - gVersionNr = m[1]; - continue; - } - } - - if (not VERSION_STRING.empty()) - VERSION_STRING += "\n"; - VERSION_STRING += gVersionNr + " " + gVersionDate; -} - -std::string get_version_nr() -{ - return gVersionNr/* + '/' + cif::get_version_nr()*/; -} - -std::string get_version_date() -{ - return gVersionDate; -} - -// -------------------------------------------------------------------- - -std::string ResidueToDSSPLine(const mmcif::DSSP::ResidueInfo& info) -{ -/* - This is the header line for the residue lines in a DSSP file: - - # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA - */ - boost::format kDSSPResidueLine( - "%5.5d%5.5d%1.1s%1.1s %c %c%c%c%c%c%c%c%c%c%4.4d%4.4d%c%4.4d %11s%11s%11s%11s %6.3f%6.1f%6.1f%6.1f%6.1f %6.1f %6.1f %6.1f"); - - auto& residue = info.residue(); - - if (residue.asymID().length() > 1) - throw std::runtime_error("This file contains data that won't fit in the original DSSP format"); - - char code = 'X'; - if (mmcif::kAAMap.find(residue.compoundID()) != mmcif::kAAMap.end()) - code = mmcif::kAAMap.at(residue.compoundID()); - - if (code == 'C') // a cysteine - { - auto ssbridgenr = info.ssBridgeNr(); - if (ssbridgenr) - code = 'a' + ((ssbridgenr - 1) % 26); - } - - char ss; - switch (info.ss()) - { - case mmcif::ssAlphahelix: ss = 'H'; break; - case mmcif::ssBetabridge: ss = 'B'; break; - case mmcif::ssStrand: ss = 'E'; break; - case mmcif::ssHelix_3: ss = 'G'; break; - case mmcif::ssHelix_5: ss = 'I'; break; - case mmcif::ssHelix_PPII: ss = 'P'; break; - case mmcif::ssTurn: ss = 'T'; break; - case mmcif::ssBend: ss = 'S'; break; - case mmcif::ssLoop: ss = ' '; break; - } - - char helix[4] = { ' ', ' ', ' ', ' ' }; - for (mmcif::HelixType helixType: { mmcif::HelixType::rh_3_10, mmcif::HelixType::rh_alpha, mmcif::HelixType::rh_pi, mmcif::HelixType::rh_pp }) - { - switch (info.helix(helixType)) - { - case mmcif::Helix::None: helix[static_cast(helixType)] = ' '; break; - case mmcif::Helix::Start: helix[static_cast(helixType)] = '>'; break; - case mmcif::Helix::End: helix[static_cast(helixType)] = '<'; break; - case mmcif::Helix::StartAndEnd: helix[static_cast(helixType)] = 'X'; break; - case mmcif::Helix::Middle: helix[static_cast(helixType)] = (helixType == mmcif::HelixType::rh_pp ? 'P' : static_cast('3' + static_cast(helixType))); break; - } - } - - char bend = ' '; - if (info.bend()) - bend = 'S'; - - double alpha = residue.alpha(); - char chirality = alpha == 360 ? ' ' : (alpha < 0 ? '-' : '+'); - - uint32_t bp[2] = {}; - char bridgelabel[2] = { ' ', ' ' }; - for (uint32_t i: { 0, 1 }) - { - const auto& [p, ladder, parallel] = info.bridgePartner(i); - if (not p) - continue; - - bp[i] = p.nr() % 10000; // won't fit otherwise... - bridgelabel[i] = (parallel ? 'a' : 'A') + ladder % 26; - } - - char sheet = ' '; - if (info.sheet() != 0) - sheet = 'A' + (info.sheet() - 1) % 26; - - std::string NHO[2], ONH[2]; - for (int i: { 0, 1 }) - { - const auto& [donor, donorE] = info.donor(i); - const auto& [acceptor, acceptorE] = info.acceptor(i); - - NHO[i] = ONH[i] = "0, 0.0"; - - if (acceptor) - { - auto d = acceptor.nr() - info.nr(); - NHO[i] = (boost::format("%d,%3.1f") % d % acceptorE).str(); - } - - if (donor) - { - auto d = donor.nr() - info.nr(); - ONH[i] = (boost::format("%d,%3.1f") % d % donorE).str(); - } - } - - auto ca = residue.atomByID("CA"); - auto const& [cax, cay, caz] = ca.location(); - - return (kDSSPResidueLine % info.nr() % ca.authSeqID() % ca.pdbxAuthInsCode() % ca.authAsymID() % code % - ss % helix[3] % helix[0] % helix[1] % helix[2] % bend % chirality % bridgelabel[0] % bridgelabel[1] % - bp[0] % bp[1] % sheet % floor(info.accessibility() + 0.5) % - NHO[0] % ONH[0] % NHO[1] % ONH[1] % - residue.tco() % residue.kappa() % alpha % residue.phi() % residue.psi() % - cax % cay % caz).str(); -} - -void writeDSSP(const mmcif::Structure& structure, const mmcif::DSSP& dssp, std::ostream& os) -{ - const std::string kFirstLine("==== Secondary Structure Definition by the program DSSP, NKI version 3.0 ==== "); - boost::format kHeaderLine("%1% %|127t|%2%"); - - using namespace boost::gregorian; - - auto stats = dssp.GetStatistics(); - - date today = day_clock::local_day(); - - auto& cf = structure.getFile().file(); - - os << kHeaderLine % (kFirstLine + "DATE=" + to_iso_extended_string(today)) % '.' << std::endl - << kHeaderLine % "REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637" % '.' << std::endl - << GetPDBHEADERLine(cf, 127) << '.' << std::endl - << GetPDBCOMPNDLine(cf, 127) << '.' << std::endl - << GetPDBSOURCELine(cf, 127) << '.' << std::endl - << GetPDBAUTHORLine(cf, 127) << '.' << std::endl; - - os << boost::format("%5.5d%3.3d%3.3d%3.3d%3.3d TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) %|127t|%c") % - stats.nrOfResidues % stats.nrOfChains % stats.nrOfSSBridges % stats.nrOfIntraChainSSBridges % (stats.nrOfSSBridges - stats.nrOfIntraChainSSBridges) % '.' << std::endl; - os << kHeaderLine % (boost::format("%8.1f ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2)") % stats.accessibleSurface) % '.' << std::endl; - - // hydrogenbond summary - - os << kHeaderLine % ( - boost::format("%5.5d%5.1f TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES") - % stats.nrOfHBonds % (stats.nrOfHBonds * 100.0 / stats.nrOfResidues)) % '.' << std::endl; - - os << kHeaderLine % ( - boost::format("%5.5d%5.1f TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES") - % stats.nrOfHBondsInParallelBridges % (stats.nrOfHBondsInParallelBridges * 100.0 / stats.nrOfResidues)) % '.' << std::endl; - - os << kHeaderLine % ( - boost::format("%5.5d%5.1f TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES") - % stats.nrOfHBondsInAntiparallelBridges % (stats.nrOfHBondsInAntiparallelBridges * 100.0 / stats.nrOfResidues)) % '.' << std::endl; - - boost::format kHBondsLine("%5.5d%5.1f TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I%c%1.1d), SAME NUMBER PER 100 RESIDUES"); - for (int k = 0; k < 11; ++k) - os << kHeaderLine % (kHBondsLine % stats.nrOfHBondsPerDistance[k] % (stats.nrOfHBondsPerDistance[k] * 100.0 / stats.nrOfResidues) % (k - 5 < 0 ? '-' : '+') % abs(k - 5)) % '.' << std::endl; - - // histograms... - os << " 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** ." << std::endl; - - for (auto hi: stats.residuesPerAlphaHelixHistogram) - os << boost::format("%3.3d") % hi; - os << " RESIDUES PER ALPHA HELIX ." << std::endl; - - for (auto hi: stats.parallelBridgesPerLadderHistogram) - os << boost::format("%3.3d") % hi; - os << " PARALLEL BRIDGES PER LADDER ." << std::endl; - - for (auto hi: stats.antiparallelBridgesPerLadderHistogram) - os << boost::format("%3.3d") % hi; - os << " ANTIPARALLEL BRIDGES PER LADDER ." << std::endl; - - for (auto hi: stats.laddersPerSheetHistogram) - os << boost::format("%3.3d") % hi; - os << " LADDERS PER SHEET ." << std::endl; - - // per residue information - - os << " # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA" << std::endl; - boost::format kDSSPResidueLine( - "%5.5d !%c 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0"); - - int last = 0; - for (auto ri: dssp) - { - // insert a break line whenever we detect missing residues - // can be the transition to a different chain, or missing residues in the current chain - - if (ri.nr() != last + 1) - os << (kDSSPResidueLine % (last + 1) % (ri.chainBreak() == mmcif::ChainBreak::NewChain ? '*' : ' ')) << std::endl; - - os << ResidueToDSSPLine(ri) << std::endl; - last = ri.nr(); - } -} - -void annotateDSSP(mmcif::Structure& structure, const mmcif::DSSP& dssp, bool writeOther, std::ostream& os) -{ - auto& db = structure.getFile().data(); - - if (dssp.empty()) - { - if (cif::VERBOSE) - std::cout << "No secondary structure information found" << std::endl; - } - else - { - // replace all struct_conf and struct_conf_type records - auto& structConfType = db["struct_conf_type"]; - structConfType.clear(); - - auto& structConf = db["struct_conf"]; - structConf.clear(); - - std::map foundTypes; - - auto st = dssp.begin(), lt = st; - auto lastSS = st->ss(); - - for (auto t = dssp.begin(); ; lt = t, ++t) - { - bool stop = t == dssp.end(); - - bool flush = (stop or t->ss() != lastSS); - - if (flush and (writeOther or lastSS != mmcif::SecondaryStructureType::ssLoop)) - { - auto& rb = st->residue(); - auto& re = lt->residue(); - - std::string id; - switch (lastSS) - { - case mmcif::SecondaryStructureType::ssHelix_3: - id = "HELX_RH_3T_P"; - break; - - case mmcif::SecondaryStructureType::ssAlphahelix: - id = "HELX_RH_AL_P"; - break; - - case mmcif::SecondaryStructureType::ssHelix_5: - id = "HELX_RH_PI_P"; - break; - - case mmcif::SecondaryStructureType::ssHelix_PPII: - id = "HELX_LH_PP_P"; - break; - - case mmcif::SecondaryStructureType::ssTurn: - id = "TURN_TY1_P"; - break; - - case mmcif::SecondaryStructureType::ssBend: - id = "BEND"; - break; - - case mmcif::SecondaryStructureType::ssBetabridge: - case mmcif::SecondaryStructureType::ssStrand: - id = "STRN"; - break; - - case mmcif::SecondaryStructureType::ssLoop: - id = "OTHER"; - break; - } - - if (foundTypes.count(id) == 0) - { - structConfType.emplace({ - { "id", id }, - { "criteria", "DSSP" } - }); - foundTypes[id] = 1; - } - - structConf.emplace({ - { "conf_type_id", id }, - { "id", id + std::to_string(foundTypes[id]++) }, - // { "pdbx_PDB_helix_id", vS(12, 14) }, - { "beg_label_comp_id", rb.compoundID() }, - { "beg_label_asym_id", rb.asymID() }, - { "beg_label_seq_id", rb.seqID() }, - { "pdbx_beg_PDB_ins_code", rb.authInsCode() }, - { "end_label_comp_id", re.compoundID() }, - { "end_label_asym_id", re.asymID() }, - { "end_label_seq_id", re.seqID() }, - { "pdbx_end_PDB_ins_code", re.authInsCode() }, - - { "beg_auth_comp_id", rb.compoundID() }, - { "beg_auth_asym_id", rb.authAsymID() }, - { "beg_auth_seq_id", rb.authSeqID() }, - { "end_auth_comp_id", re.compoundID() }, - { "end_auth_asym_id", re.authAsymID() }, - { "end_auth_seq_id", re.authSeqID() } - - // { "pdbx_PDB_helix_class", vS(39, 40) }, - // { "details", vS(41, 70) }, - // { "pdbx_PDB_helix_length", vI(72, 76) } - }); - - st = t; - } - - if (lastSS != t->ss()) - { - st = t; - lastSS = t->ss(); - } - - if (stop) - break; - } - } - - db.add_software("dssp", "other", get_version_nr(), get_version_date()); - - db.write(os); -} - -// -------------------------------------------------------------------- - int d_main(int argc, const char* argv[]) { using namespace std::literals; @@ -494,7 +116,7 @@ int d_main(int argc, const char* argv[]) if (vm.count("version")) { - std::cout << argv[0] << " version " << VERSION_STRING << std::endl; + std::cout << argv[0] << " version " << get_version_string() << std::endl; exit(0); } @@ -623,7 +245,6 @@ int main(int argc, const char* argv[]) #if defined(DATA_DIR) cif::addDataDirectory(DATA_DIR); #endif - load_version_info(); result = d_main(argc, argv); diff --git a/src/mkdssp.hpp b/src/mkdssp.hpp new file mode 100644 index 0000000..ed3ee96 --- /dev/null +++ b/src/mkdssp.hpp @@ -0,0 +1,26 @@ +/*- + * SPDX-License-Identifier: BSD-2-Clause + * + * Copyright (c) 2020 NKI/AVL, Netherlands Cancer Institute + * + * Redistribution and use in source and binary forms, with or without + * modification, are permitted provided that the following conditions are met: + * + * 1. Redistributions of source code must retain the above copyright notice, this + * list of conditions and the following disclaimer + * 2. Redistributions in binary form must reproduce the above copyright notice, + * this list of conditions and the following disclaimer in the documentation + * and/or other materials provided with the distribution. + * + * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND + * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED + * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE + * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR + * ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES + * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; + * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND + * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT + * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS + * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. + */ + diff --git a/test/1cbs-dssp.cif b/test/1cbs-dssp.cif new file mode 100644 index 0000000..d623f86 --- /dev/null +++ b/test/1cbs-dssp.cif @@ -0,0 +1,2365 @@ +data_1CBS +# +_entry.id 1CBS +# +loop_ +_database_2.database_id +_database_2.database_code +PDB 1CBS +WWPDB D_1000172215 +# +_pdbx_database_status.status_code REL +_pdbx_database_status.entry_id 1CBS +_pdbx_database_status.recvd_initial_deposition_date 1994-09-28 +_pdbx_database_status.deposit_site ? +_pdbx_database_status.process_site ? +_pdbx_database_status.status_code_sf REL +_pdbx_database_status.status_code_mr ? +_pdbx_database_status.SG_entry ? +_pdbx_database_status.pdb_format_compatible Y +_pdbx_database_status.status_code_cs ? +# +loop_ +_audit_author.name +_audit_author.pdbx_ordinal +'Kleywegt, G.J.' 1 +'Bergfors, T.' 2 +'Jones, T.A.' 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 +;Crystal structures of cellular retinoic acid binding proteins I and II in complex with all-trans-retinoic acid and a synthetic retinoid. +; +Structure 2 1241 1258 1994 STRUE6 UK 0969-2126 2005 ? 7704533 10.1016/S0969-2126(94)00125-1 +1 'Lipid-Binding Proteins: A Family of Fatty Acid and Retinoid Transport Proteins' +'Adv.Protein Chem.' 45 89 ? 1994 APCHA2 US 0065-3233 0433 ? ? ? +2 'Crystallisation and Preliminary X-Ray Analysis of Recombinant Bovine Cellular Retinoic Acid-Binding Protein' +'Acta Crystallogr.,Sect.D' 50 370 ? 1994 ABCRE6 DK 0907-4449 0766 ? ? ? +3 +;Crystallographic Studies on a Family of Lipophilic Transport Proteins. Refinement of P2 Myelin Protein and the Structure Determination and Refinement of Cellular Retinol-Binding Protein in Complex with All-Trans-Retinol +; +J.Mol.Biol. 230 1225 ? 1993 JMOBAK UK 0022-2836 0070 ? ? ? +4 'The Three-Dimensional Structure of P2 Myelin Protein' +'Embo J.' 7 1597 ? 1988 EMJODG UK 0261-4189 0897 ? ? ? +# +loop_ +_citation_author.citation_id +_citation_author.name +_citation_author.ordinal +primary 'Kleywegt, G.J.' 1 +primary 'Bergfors, T.' 2 +primary 'Senn, H.' 3 +primary 'Le Motte, P.' 4 +primary 'Gsell, B.' 5 +primary 'Shudo, K.' 6 +primary 'Jones, T.A.' 7 +1 'Banaszak, L.' 8 +1 'Winter, N.' 9 +1 'Xu, Z.' 10 +1 'Bernlohr, D.A.' 11 +1 'Cowan, S.W.' 12 +1 'Jones, T.A.' 13 +2 'Bergfors, T.' 14 +2 'Kleywegt, G.J.' 15 +2 'Jones, T.A.' 16 +3 'Cowan, S.W.' 17 +3 'Newcomer, M.E.' 18 +3 'Jones, T.A.' 19 +4 'Jones, T.A.' 20 +4 'Bergfors, T.' 21 +4 'Sedzik, J.' 22 +4 'Unge, T.' 23 +# +_cell.entry_id 1CBS +_cell.length_a 45.650 +_cell.length_b 47.560 +_cell.length_c 77.610 +_cell.angle_alpha 90.00 +_cell.angle_beta 90.00 +_cell.angle_gamma 90.00 +_cell.Z_PDB 4 +_cell.pdbx_unique_axis ? +# +_symmetry.entry_id 1CBS +_symmetry.space_group_name_H-M 'P 21 21 21' +_symmetry.pdbx_full_space_group_name_H-M ? +_symmetry.cell_setting ? +_symmetry.Int_Tables_number 19 +# +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 'CELLULAR RETINOIC ACID BINDING PROTEIN TYPE II' 15581.802 1 ? ? ? ? +2 non-polymer syn 'RETINOIC ACID' 300.435 1 ? ? ? ? +3 water nat water 18.015 100 ? ? ? ? +# +_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 +;PNFSGNWKIIRSENFEELLKVLGVNVMLRKIAVAAASKPAVEIKQEGDTFYIKTSTTVRTTEINFKVGEEFEEQTVDGRP +CKSLVKWESENKMVCEQKLLKGEGPKTSWTRELTNDGELILTMTADDVVCTRVYVRE +; +_entity_poly.pdbx_seq_one_letter_code_can +;PNFSGNWKIIRSENFEELLKVLGVNVMLRKIAVAAASKPAVEIKQEGDTFYIKTSTTVRTTEINFKVGEEFEEQTVDGRP +CKSLVKWESENKMVCEQKLLKGEGPKTSWTRELTNDGELILTMTADDVVCTRVYVRE +; +_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 PRO n +1 2 ASN n +1 3 PHE n +1 4 SER n +1 5 GLY n +1 6 ASN n +1 7 TRP n +1 8 LYS n +1 9 ILE n +1 10 ILE n +1 11 ARG n +1 12 SER n +1 13 GLU n +1 14 ASN n +1 15 PHE n +1 16 GLU n +1 17 GLU n +1 18 LEU n +1 19 LEU n +1 20 LYS n +1 21 VAL n +1 22 LEU n +1 23 GLY n +1 24 VAL n +1 25 ASN n +1 26 VAL n +1 27 MET n +1 28 LEU n +1 29 ARG n +1 30 LYS n +1 31 ILE n +1 32 ALA n +1 33 VAL n +1 34 ALA n +1 35 ALA n +1 36 ALA n +1 37 SER n +1 38 LYS n +1 39 PRO n +1 40 ALA n +1 41 VAL n +1 42 GLU n +1 43 ILE n +1 44 LYS n +1 45 GLN n +1 46 GLU n +1 47 GLY n +1 48 ASP n +1 49 THR n +1 50 PHE n +1 51 TYR n +1 52 ILE n +1 53 LYS n +1 54 THR n +1 55 SER n +1 56 THR n +1 57 THR n +1 58 VAL n +1 59 ARG n +1 60 THR n +1 61 THR n +1 62 GLU n +1 63 ILE n +1 64 ASN n +1 65 PHE n +1 66 LYS n +1 67 VAL n +1 68 GLY n +1 69 GLU n +1 70 GLU n +1 71 PHE n +1 72 GLU n +1 73 GLU n +1 74 GLN n +1 75 THR n +1 76 VAL n +1 77 ASP n +1 78 GLY n +1 79 ARG n +1 80 PRO n +1 81 CYS n +1 82 LYS n +1 83 SER n +1 84 LEU n +1 85 VAL n +1 86 LYS n +1 87 TRP n +1 88 GLU n +1 89 SER n +1 90 GLU n +1 91 ASN n +1 92 LYS n +1 93 MET n +1 94 VAL n +1 95 CYS n +1 96 GLU n +1 97 GLN n +1 98 LYS n +1 99 LEU n +1 100 LEU n +1 101 LYS n +1 102 GLY n +1 103 GLU n +1 104 GLY n +1 105 PRO n +1 106 LYS n +1 107 THR n +1 108 SER n +1 109 TRP n +1 110 THR n +1 111 ARG n +1 112 GLU n +1 113 LEU n +1 114 THR n +1 115 ASN n +1 116 ASP n +1 117 GLY n +1 118 GLU n +1 119 LEU n +1 120 ILE n +1 121 LEU n +1 122 THR n +1 123 MET n +1 124 THR n +1 125 ALA n +1 126 ASP n +1 127 ASP n +1 128 VAL n +1 129 VAL n +1 130 CYS n +1 131 THR n +1 132 ARG n +1 133 VAL n +1 134 TYR n +1 135 VAL n +1 136 ARG n +1 137 GLU n +# +_entity_src_gen.entity_id 1 +_entity_src_gen.pdbx_src_id 1 +_entity_src_gen.pdbx_alt_source_flag sample +_entity_src_gen.pdbx_seq_type ? +_entity_src_gen.pdbx_beg_seq_num ? +_entity_src_gen.pdbx_end_seq_num ? +_entity_src_gen.gene_src_common_name human +_entity_src_gen.gene_src_genus Homo +_entity_src_gen.pdbx_gene_src_gene 'HUMAN CRABP-II' +_entity_src_gen.gene_src_species ? +_entity_src_gen.gene_src_strain ? +_entity_src_gen.gene_src_tissue ? +_entity_src_gen.gene_src_tissue_fraction ? +_entity_src_gen.gene_src_details ? +_entity_src_gen.pdbx_gene_src_fragment ? +_entity_src_gen.pdbx_gene_src_scientific_name 'Homo sapiens' +_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 9606 +_entity_src_gen.pdbx_gene_src_variant ? +_entity_src_gen.pdbx_gene_src_cell_line BL21 +_entity_src_gen.pdbx_gene_src_atcc ? +_entity_src_gen.pdbx_gene_src_organ ? +_entity_src_gen.pdbx_gene_src_organelle ? +_entity_src_gen.pdbx_gene_src_cell ? +_entity_src_gen.pdbx_gene_src_cellular_location ? +_entity_src_gen.host_org_common_name ? +_entity_src_gen.pdbx_host_org_scientific_name 'Escherichia coli BL21(DE3)' +_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 469008 +_entity_src_gen.host_org_genus Escherichia +_entity_src_gen.pdbx_host_org_gene ? +_entity_src_gen.pdbx_host_org_organ ? +_entity_src_gen.host_org_species 'Escherichia coli' +_entity_src_gen.pdbx_host_org_tissue ? +_entity_src_gen.pdbx_host_org_tissue_fraction ? +_entity_src_gen.pdbx_host_org_strain 'BL21 (DE3)' +_entity_src_gen.pdbx_host_org_variant ? +_entity_src_gen.pdbx_host_org_cell_line ? +_entity_src_gen.pdbx_host_org_atcc ? +_entity_src_gen.pdbx_host_org_culture_collection ? +_entity_src_gen.pdbx_host_org_cell ? +_entity_src_gen.pdbx_host_org_organelle ? +_entity_src_gen.pdbx_host_org_cellular_location ? +_entity_src_gen.pdbx_host_org_vector_type ? +_entity_src_gen.pdbx_host_org_vector ? +_entity_src_gen.host_org_details ? +_entity_src_gen.expression_system_id ? +_entity_src_gen.plasmid_name PET-3A +_entity_src_gen.plasmid_details ? +_entity_src_gen.pdbx_description ? +# +_struct_ref.id 1 +_struct_ref.db_name UNP +_struct_ref.db_code RABP2_HUMAN +_struct_ref.entity_id 1 +_struct_ref.pdbx_db_accession P29373 +_struct_ref.pdbx_align_begin 1 +_struct_ref.pdbx_seq_one_letter_code +;PNFSGNWKIIRSENFEELLKVLGVNVMLRKIAVAAASKPAVEIKQEGDTFYIKTSTTVRTTEINFKVGEEFEEQTVDGRP +CKSLVKWESENKMVCEQKLLKGEGPKTSWTRELTNDGELILTMTADDVVCTRVYVRE +; +_struct_ref.pdbx_db_isoform ? +# +_struct_ref_seq.align_id 1 +_struct_ref_seq.ref_id 1 +_struct_ref_seq.pdbx_PDB_id_code 1CBS +_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 137 +_struct_ref_seq.pdbx_seq_align_end_ins_code ? +_struct_ref_seq.pdbx_db_accession P29373 +_struct_ref_seq.db_align_beg 1 +_struct_ref_seq.pdbx_db_align_beg_ins_code ? +_struct_ref_seq.db_align_end 137 +_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 137 +# +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 +HOH non-polymer . WATER ? 'H2 O' 18.015 +ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173 +LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173 +LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195 +MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.211 +PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189 +PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130 +REA non-polymer . 'RETINOIC ACID' ? 'C20 H28 O2' 300.435 +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 1CBS +_exptl.method 'X-RAY DIFFRACTION' +_exptl.crystals_number ? +# +_exptl_crystal.id 1 +_exptl_crystal.density_meas ? +_exptl_crystal.density_Matthews 2.70 +_exptl_crystal.density_percent_sol 54.49 +_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 +# +_reflns.entry_id 1CBS +_reflns.observed_criterion_sigma_I 3. +_reflns.observed_criterion_sigma_F ? +_reflns.d_resolution_low ? +_reflns.d_resolution_high ? +_reflns.number_obs 14678 +_reflns.number_all ? +_reflns.percent_possible_obs 90.3 +_reflns.pdbx_Rmerge_I_obs ? +_reflns.pdbx_Rsym_value ? +_reflns.pdbx_netI_over_sigmaI ? +_reflns.B_iso_Wilson_estimate ? +_reflns.pdbx_redundancy ? +_reflns.pdbx_diffrn_id 1 +_reflns.pdbx_ordinal 1 +# +_refine.entry_id 1CBS +_refine.ls_number_reflns_obs 14312 +_refine.ls_number_reflns_all ? +_refine.pdbx_ls_sigma_I ? +_refine.pdbx_ls_sigma_F 2. +_refine.pdbx_data_cutoff_high_absF ? +_refine.pdbx_data_cutoff_low_absF ? +_refine.pdbx_data_cutoff_high_rms_absF ? +_refine.ls_d_res_low 8.0 +_refine.ls_d_res_high 1.8 +_refine.ls_percent_reflns_obs 90.3 +_refine.ls_R_factor_obs 0.2000000 +_refine.ls_R_factor_all ? +_refine.ls_R_factor_R_work 0.2000000 +_refine.ls_R_factor_R_free 0.2370000 +_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 16.6 +_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_analyze.entry_id 1CBS +_refine_analyze.Luzzati_coordinate_error_obs 0.2 +_refine_analyze.Luzzati_sigma_a_obs ? +_refine_analyze.Luzzati_d_res_low_obs ? +_refine_analyze.Luzzati_coordinate_error_free ? +_refine_analyze.Luzzati_sigma_a_free ? +_refine_analyze.Luzzati_d_res_low_free ? +_refine_analyze.number_disordered_residues ? +_refine_analyze.occupancy_sum_hydrogen ? +_refine_analyze.occupancy_sum_non_hydrogen ? +_refine_analyze.pdbx_refine_id 'X-RAY DIFFRACTION' +# +_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine_hist.cycle_id LAST +_refine_hist.pdbx_number_atoms_protein 1091 +_refine_hist.pdbx_number_atoms_nucleic_acid 0 +_refine_hist.pdbx_number_atoms_ligand 22 +_refine_hist.number_atoms_solvent 100 +_refine_hist.number_atoms_total 1213 +_refine_hist.d_res_high 1.8 +_refine_hist.d_res_low 8.0 +# +loop_ +_refine_ls_restr.type +_refine_ls_restr.dev_ideal +_refine_ls_restr.dev_ideal_target +_refine_ls_restr.weight +_refine_ls_restr.number +_refine_ls_restr.pdbx_refine_id +_refine_ls_restr.pdbx_restraint_function +x_bond_d 0.010 ? ? ? 'X-RAY DIFFRACTION' ? +x_bond_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? +x_bond_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +x_angle_d ? ? ? ? 'X-RAY DIFFRACTION' ? +x_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? +x_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +x_angle_deg 1.51 ? ? ? 'X-RAY DIFFRACTION' ? +x_angle_deg_na ? ? ? ? 'X-RAY DIFFRACTION' ? +x_angle_deg_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +x_dihedral_angle_d 27.4 ? ? ? 'X-RAY DIFFRACTION' ? +x_dihedral_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? +x_dihedral_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +x_improper_angle_d 1.32 ? ? ? 'X-RAY DIFFRACTION' ? +x_improper_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? +x_improper_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +x_mcbond_it ? ? ? ? 'X-RAY DIFFRACTION' ? +x_mcangle_it ? ? ? ? 'X-RAY DIFFRACTION' ? +x_scbond_it ? ? ? ? 'X-RAY DIFFRACTION' ? +x_scangle_it ? ? ? ? 'X-RAY DIFFRACTION' ? +# +_struct.entry_id 1CBS +_struct.title +;CRYSTAL STRUCTURE OF CELLULAR RETINOIC-ACID-BINDING PROTEINS I AND II IN COMPLEX WITH ALL-TRANS-RETINOIC ACID AND A SYNTHETIC RETINOID +; +_struct.pdbx_descriptor +'CELLULAR RETINOIC-ACID-BINDING PROTEIN TYPE II COMPLEXED WITH ALL-TRANS-RETINOIC ACID (THE PRESUMED PHYSIOLOGICAL LIGAND)' +_struct.pdbx_model_details ? +_struct.pdbx_CASP_flag ? +_struct.pdbx_model_type_details ? +# +_struct_keywords.entry_id 1CBS +_struct_keywords.pdbx_keywords 'RETINOIC-ACID TRANSPORT' +_struct_keywords.text 'RETINOIC-ACID TRANSPORT' +# +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 +OTHER OTHER1 ? PRO A 1 ? SER A 4 ? PRO A 1 SER A 4 ? ? ? +STRN STRN1 ? GLY A 5 ? GLU A 13 ? GLY A 5 GLU A 13 ? ? ? +BEND BEND1 ? ASN A 14 ? ASN A 14 ? ASN A 14 ASN A 14 ? ? ? +HELX_RH_AL_P HELX_RH_AL_P1 ? PHE A 15 ? VAL A 21 ? PHE A 15 VAL A 21 ? ? ? +TURN_TY1_P TURN_TY1_P1 ? LEU A 22 ? GLY A 23 ? LEU A 22 GLY A 23 ? ? ? +OTHER OTHER2 ? VAL A 24 ? ASN A 25 ? VAL A 24 ASN A 25 ? ? ? +HELX_RH_AL_P HELX_RH_AL_P2 ? VAL A 26 ? ALA A 36 ? VAL A 26 ALA A 36 ? ? ? +TURN_TY1_P TURN_TY1_P2 ? SER A 37 ? SER A 37 ? SER A 37 SER A 37 ? ? ? +BEND BEND2 ? LYS A 38 ? LYS A 38 ? LYS A 38 LYS A 38 ? ? ? +OTHER OTHER3 ? PRO A 39 ? PRO A 39 ? PRO A 39 PRO A 39 ? ? ? +STRN STRN2 ? ALA A 40 ? GLU A 46 ? ALA A 40 GLU A 46 ? ? ? +TURN_TY1_P TURN_TY1_P3 ? GLY A 47 ? ASP A 48 ? GLY A 47 ASP A 48 ? ? ? +STRN STRN3 ? THR A 49 ? SER A 55 ? THR A 49 SER A 55 ? ? ? +OTHER OTHER4 ? THR A 56 ? THR A 56 ? THR A 56 THR A 56 ? ? ? +BEND BEND3 ? THR A 57 ? VAL A 58 ? THR A 57 VAL A 58 ? ? ? +OTHER OTHER5 ? ARG A 59 ? ARG A 59 ? ARG A 59 ARG A 59 ? ? ? +STRN STRN4 ? THR A 60 ? LYS A 66 ? THR A 60 LYS A 66 ? ? ? +TURN_TY1_P TURN_TY1_P4 ? VAL A 67 ? GLY A 68 ? VAL A 67 GLY A 68 ? ? ? +BEND BEND4 ? GLU A 69 ? GLU A 69 ? GLU A 69 GLU A 69 ? ? ? +OTHER OTHER6 ? GLU A 70 ? GLU A 70 ? GLU A 70 GLU A 70 ? ? ? +STRN STRN5 ? PHE A 71 ? GLN A 74 ? PHE A 71 GLN A 74 ? ? ? +OTHER OTHER7 ? THR A 75 ? THR A 75 ? THR A 75 THR A 75 ? ? ? +TURN_TY1_P TURN_TY1_P5 ? VAL A 76 ? ASP A 77 ? VAL A 76 ASP A 77 ? ? ? +BEND BEND5 ? GLY A 78 ? GLY A 78 ? GLY A 78 GLY A 78 ? ? ? +OTHER OTHER8 ? ARG A 79 ? ARG A 79 ? ARG A 79 ARG A 79 ? ? ? +STRN STRN6 ? PRO A 80 ? SER A 89 ? PRO A 80 SER A 89 ? ? ? +TURN_TY1_P TURN_TY1_P6 ? GLU A 90 ? ASN A 91 ? GLU A 90 ASN A 91 ? ? ? +STRN STRN7 ? LYS A 92 ? LEU A 99 ? LYS A 92 LEU A 99 ? ? ? +BEND BEND6 ? LEU A 100 ? GLY A 102 ? LEU A 100 GLY A 102 ? ? ? +OTHER OTHER9 ? GLU A 103 ? LYS A 106 ? GLU A 103 LYS A 106 ? ? ? +STRN STRN8 ? THR A 107 ? LEU A 113 ? THR A 107 LEU A 113 ? ? ? +OTHER OTHER10 ? THR A 114 ? THR A 114 ? THR A 114 THR A 114 ? ? ? +TURN_TY1_P TURN_TY1_P7 ? ASN A 115 ? ASP A 116 ? ASN A 115 ASP A 116 ? ? ? +BEND BEND7 ? GLY A 117 ? GLY A 117 ? GLY A 117 GLY A 117 ? ? ? +OTHER OTHER11 ? GLU A 118 ? GLU A 118 ? GLU A 118 GLU A 118 ? ? ? +STRN STRN9 ? LEU A 119 ? ALA A 125 ? LEU A 119 ALA A 125 ? ? ? +TURN_TY1_P TURN_TY1_P8 ? ASP A 126 ? ASP A 127 ? ASP A 126 ASP A 127 ? ? ? +STRN STRN10 ? VAL A 128 ? ARG A 136 ? VAL A 128 ARG A 136 ? ? ? +OTHER OTHER12 ? GLU A 137 ? GLU A 137 ? GLU A 137 GLU A 137 ? ? ? +# +loop_ +_struct_conf_type.id +_struct_conf_type.criteria +_struct_conf_type.reference +OTHER DSSP ? +STRN DSSP ? +BEND DSSP ? +HELX_RH_AL_P DSSP ? +TURN_TY1_P DSSP ? +# +_struct_sheet.id A +_struct_sheet.type ? +_struct_sheet.number_strands 10 +_struct_sheet.details ? +# +loop_ +_struct_sheet_order.sheet_id +_struct_sheet_order.range_id_1 +_struct_sheet_order.range_id_2 +_struct_sheet_order.offset +_struct_sheet_order.sense +A 1 2 ? anti-parallel +A 2 3 ? anti-parallel +A 3 4 ? anti-parallel +A 4 5 ? anti-parallel +A 5 6 ? anti-parallel +A 6 7 ? anti-parallel +A 7 8 ? anti-parallel +A 8 9 ? anti-parallel +A 9 10 ? 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 THR A 60 ? LYS A 66 ? THR A 60 LYS A 66 +A 2 THR A 49 ? SER A 55 ? THR A 49 SER A 55 +A 3 ALA A 40 ? GLU A 46 ? ALA A 40 GLU A 46 +A 4 GLY A 5 ? GLU A 13 ? GLY A 5 GLU A 13 +A 5 VAL A 128 ? ARG A 136 ? VAL A 128 ARG A 136 +A 6 LEU A 119 ? ALA A 125 ? LEU A 119 ALA A 125 +A 7 THR A 107 ? LEU A 113 ? THR A 107 LEU A 113 +A 8 LYS A 92 ? LEU A 99 ? LYS A 92 LEU A 99 +A 9 PRO A 80 ? SER A 89 ? PRO A 80 SER A 89 +A 10 PHE A 71 ? GLN A 74 ? PHE A 71 GLN A 74 +# +loop_ +_pdbx_struct_sheet_hbond.sheet_id +_pdbx_struct_sheet_hbond.range_id_1 +_pdbx_struct_sheet_hbond.range_id_2 +_pdbx_struct_sheet_hbond.range_1_label_atom_id +_pdbx_struct_sheet_hbond.range_1_label_comp_id +_pdbx_struct_sheet_hbond.range_1_label_asym_id +_pdbx_struct_sheet_hbond.range_1_label_seq_id +_pdbx_struct_sheet_hbond.range_1_PDB_ins_code +_pdbx_struct_sheet_hbond.range_1_auth_atom_id +_pdbx_struct_sheet_hbond.range_1_auth_comp_id +_pdbx_struct_sheet_hbond.range_1_auth_asym_id +_pdbx_struct_sheet_hbond.range_1_auth_seq_id +_pdbx_struct_sheet_hbond.range_2_label_atom_id +_pdbx_struct_sheet_hbond.range_2_label_comp_id +_pdbx_struct_sheet_hbond.range_2_label_asym_id +_pdbx_struct_sheet_hbond.range_2_label_seq_id +_pdbx_struct_sheet_hbond.range_2_PDB_ins_code +_pdbx_struct_sheet_hbond.range_2_auth_atom_id +_pdbx_struct_sheet_hbond.range_2_auth_comp_id +_pdbx_struct_sheet_hbond.range_2_auth_asym_id +_pdbx_struct_sheet_hbond.range_2_auth_seq_id +A 1 2 O PHE A 65 ? O PHE A 65 N PHE A 50 ? N PHE A 50 +A 2 3 N SER A 55 ? N SER A 55 O ALA A 40 ? O ALA A 40 +A 3 4 N ILE A 43 ? N ILE A 43 O GLY A 5 ? O GLY A 5 +A 4 5 N GLU A 13 ? N GLU A 13 O THR A 131 ? O THR A 131 +A 5 6 N TYR A 134 ? N TYR A 134 O LEU A 119 ? O LEU A 119 +A 6 7 N THR A 124 ? N THR A 124 O SER A 108 ? O SER A 108 +A 7 8 O ARG A 111 ? O ARG A 111 N MET A 93 ? N MET A 93 +A 8 9 O LYS A 98 ? O LYS A 98 N LYS A 82 ? N LYS A 82 +A 9 10 N SER A 83 ? N SER A 83 O PHE A 71 ? O PHE A 71 +# +_struct_site.id AC1 +_struct_site.pdbx_evidence_code Software +_struct_site.pdbx_auth_asym_id ? +_struct_site.pdbx_auth_comp_id ? +_struct_site.pdbx_auth_seq_id ? +_struct_site.pdbx_auth_ins_code ? +_struct_site.pdbx_num_residues 10 +_struct_site.details 'BINDING SITE FOR RESIDUE REA A 200' +# +loop_ +_struct_site_gen.id +_struct_site_gen.site_id +_struct_site_gen.pdbx_num_res +_struct_site_gen.label_comp_id +_struct_site_gen.label_asym_id +_struct_site_gen.label_seq_id +_struct_site_gen.pdbx_auth_ins_code +_struct_site_gen.auth_comp_id +_struct_site_gen.auth_asym_id +_struct_site_gen.auth_seq_id +_struct_site_gen.label_atom_id +_struct_site_gen.label_alt_id +_struct_site_gen.symmetry +_struct_site_gen.details +1 AC1 10 GLU A 13 ? GLU A 13 . ? 3_655 ? +2 AC1 10 ALA A 32 ? ALA A 32 . ? 1_555 ? +3 AC1 10 THR A 54 ? THR A 54 . ? 1_555 ? +4 AC1 10 VAL A 58 ? VAL A 58 . ? 1_555 ? +5 AC1 10 VAL A 76 ? VAL A 76 . ? 1_555 ? +6 AC1 10 LEU A 121 ? LEU A 121 . ? 1_555 ? +7 AC1 10 ARG A 132 ? ARG A 132 . ? 1_555 ? +8 AC1 10 TYR A 134 ? TYR A 134 . ? 1_555 ? +9 AC1 10 HOH C . ? HOH A 309 . ? 1_555 ? +10 AC1 10 HOH C . ? HOH A 343 . ? 1_555 ? +# +_database_PDB_matrix.entry_id 1CBS +_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 1CBS +_atom_sites.fract_transf_matrix[1][1] 0.021906 +_atom_sites.fract_transf_matrix[1][2] 0.000000 +_atom_sites.fract_transf_matrix[1][3] 0.000000 +_atom_sites.fract_transf_matrix[2][1] 0.000000 +_atom_sites.fract_transf_matrix[2][2] 0.021026 +_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] 0.012885 +_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 . PRO A 1 1 ? 16.979 13.301 44.555 1.00 30.05 ? 1 PRO A N 1 +ATOM 2 C CA . PRO A 1 1 ? 18.150 13.525 43.680 1.00 28.82 ? 1 PRO A CA 1 +ATOM 3 C C . PRO A 1 1 ? 18.656 14.966 43.784 1.00 26.59 ? 1 PRO A C 1 +ATOM 4 O O . PRO A 1 1 ? 17.890 15.889 44.078 1.00 26.84 ? 1 PRO A O 1 +ATOM 5 C CB . PRO A 1 1 ? 17.678 13.270 42.255 1.00 29.24 ? 1 PRO A CB 1 +ATOM 6 C CG . PRO A 1 1 ? 16.248 13.734 42.347 1.00 29.29 ? 1 PRO A CG 1 +ATOM 7 C CD . PRO A 1 1 ? 15.762 13.216 43.724 1.00 30.71 ? 1 PRO A CD 1 +ATOM 8 N N . ASN A 1 2 ? 19.957 15.139 43.558 1.00 24.04 ? 2 ASN A N 1 +ATOM 9 C CA . ASN A 1 2 ? 20.576 16.457 43.578 1.00 20.79 ? 2 ASN A CA 1 +ATOM 10 C C . ASN A 1 2 ? 21.301 16.714 42.262 1.00 16.75 ? 2 ASN A C 1 +ATOM 11 O O . ASN A 1 2 ? 22.402 16.215 42.028 1.00 15.23 ? 2 ASN A O 1 +ATOM 12 C CB . ASN A 1 2 ? 21.559 16.620 44.724 1.00 22.81 ? 2 ASN A CB 1 +ATOM 13 C CG . ASN A 1 2 ? 22.240 17.968 44.685 1.00 24.29 ? 2 ASN A CG 1 +ATOM 14 O OD1 . ASN A 1 2 ? 21.612 18.984 44.358 1.00 21.87 ? 2 ASN A OD1 1 +ATOM 15 N ND2 . ASN A 1 2 ? 23.537 17.983 44.966 1.00 27.94 ? 2 ASN A ND2 1 +ATOM 16 N N . PHE A 1 3 ? 20.637 17.477 41.402 1.00 14.69 ? 3 PHE A N 1 +ATOM 17 C CA . PHE A 1 3 ? 21.144 17.838 40.087 1.00 12.62 ? 3 PHE A CA 1 +ATOM 18 C C . PHE A 1 3 ? 22.152 18.987 40.140 1.00 12.43 ? 3 PHE A C 1 +ATOM 19 O O . PHE A 1 3 ? 22.796 19.289 39.136 1.00 12.12 ? 3 PHE A O 1 +ATOM 20 C CB . PHE A 1 3 ? 19.970 18.262 39.188 1.00 10.74 ? 3 PHE A CB 1 +ATOM 21 C CG . PHE A 1 3 ? 19.073 17.128 38.750 1.00 11.85 ? 3 PHE A CG 1 +ATOM 22 C CD1 . PHE A 1 3 ? 18.066 16.646 39.581 1.00 10.90 ? 3 PHE A CD1 1 +ATOM 23 C CD2 . PHE A 1 3 ? 19.189 16.588 37.475 1.00 13.26 ? 3 PHE A CD2 1 +ATOM 24 C CE1 . PHE A 1 3 ? 17.200 15.662 39.149 1.00 9.12 ? 3 PHE A CE1 1 +ATOM 25 C CE2 . PHE A 1 3 ? 18.312 15.594 37.041 1.00 11.76 ? 3 PHE A CE2 1 +ATOM 26 C CZ . PHE A 1 3 ? 17.324 15.137 37.878 1.00 10.30 ? 3 PHE A CZ 1 +ATOM 27 N N . SER A 1 4 ? 22.282 19.630 41.299 1.00 11.24 ? 4 SER A N 1 +ATOM 28 C CA . SER A 1 4 ? 23.170 20.780 41.464 1.00 11.30 ? 4 SER A CA 1 +ATOM 29 C C . SER A 1 4 ? 24.627 20.568 41.091 1.00 10.39 ? 4 SER A C 1 +ATOM 30 O O . SER A 1 4 ? 25.201 19.532 41.384 1.00 10.24 ? 4 SER A O 1 +ATOM 31 C CB . SER A 1 4 ? 23.112 21.301 42.906 1.00 13.53 ? 4 SER A CB 1 +ATOM 32 O OG . SER A 1 4 ? 21.821 21.787 43.240 1.00 16.76 ? 4 SER A OG 1 +ATOM 33 N N . GLY A 1 5 ? 25.224 21.572 40.460 1.00 9.87 ? 5 GLY A N 1 +ATOM 34 C CA . GLY A 1 5 ? 26.628 21.486 40.103 1.00 10.86 ? 5 GLY A CA 1 +ATOM 35 C C . GLY A 1 5 ? 26.985 22.158 38.794 1.00 11.21 ? 5 GLY A C 1 +ATOM 36 O O . GLY A 1 5 ? 26.123 22.761 38.142 1.00 9.91 ? 5 GLY A O 1 +ATOM 37 N N . ASN A 1 6 ? 28.277 22.142 38.475 1.00 10.41 ? 6 ASN A N 1 +ATOM 38 C CA . ASN A 1 6 ? 28.796 22.676 37.211 1.00 11.06 ? 6 ASN A CA 1 +ATOM 39 C C . ASN A 1 6 ? 29.117 21.435 36.378 1.00 10.33 ? 6 ASN A C 1 +ATOM 40 O O . ASN A 1 6 ? 29.947 20.603 36.754 1.00 11.28 ? 6 ASN A O 1 +ATOM 41 C CB . ASN A 1 6 ? 30.023 23.548 37.445 1.00 12.95 ? 6 ASN A CB 1 +ATOM 42 C CG . ASN A 1 6 ? 29.675 24.816 38.200 1.00 18.08 ? 6 ASN A CG 1 +ATOM 43 O OD1 . ASN A 1 6 ? 29.022 25.708 37.665 1.00 19.52 ? 6 ASN A OD1 1 +ATOM 44 N ND2 . ASN A 1 6 ? 30.047 24.872 39.467 1.00 21.23 ? 6 ASN A ND2 1 +ATOM 45 N N . TRP A 1 7 ? 28.399 21.289 35.272 1.00 8.66 ? 7 TRP A N 1 +ATOM 46 C CA . TRP A 1 7 ? 28.518 20.119 34.424 1.00 8.74 ? 7 TRP A CA 1 +ATOM 47 C C . TRP A 1 7 ? 29.246 20.352 33.092 1.00 9.63 ? 7 TRP A C 1 +ATOM 48 O O . TRP A 1 7 ? 29.064 21.389 32.440 1.00 9.45 ? 7 TRP A O 1 +ATOM 49 C CB . TRP A 1 7 ? 27.115 19.563 34.152 1.00 8.00 ? 7 TRP A CB 1 +ATOM 50 C CG . TRP A 1 7 ? 26.325 19.198 35.391 1.00 8.01 ? 7 TRP A CG 1 +ATOM 51 C CD1 . TRP A 1 7 ? 25.556 20.031 36.159 1.00 8.29 ? 7 TRP A CD1 1 +ATOM 52 C CD2 . TRP A 1 7 ? 26.174 17.885 35.947 1.00 7.60 ? 7 TRP A CD2 1 +ATOM 53 N NE1 . TRP A 1 7 ? 24.922 19.308 37.156 1.00 9.20 ? 7 TRP A NE1 1 +ATOM 54 C CE2 . TRP A 1 7 ? 25.286 17.987 37.046 1.00 8.73 ? 7 TRP A CE2 1 +ATOM 55 C CE3 . TRP A 1 7 ? 26.694 16.625 35.618 1.00 6.99 ? 7 TRP A CE3 1 +ATOM 56 C CZ2 . TRP A 1 7 ? 24.909 16.876 37.815 1.00 7.67 ? 7 TRP A CZ2 1 +ATOM 57 C CZ3 . TRP A 1 7 ? 26.320 15.527 36.380 1.00 7.58 ? 7 TRP A CZ3 1 +ATOM 58 C CH2 . TRP A 1 7 ? 25.433 15.663 37.468 1.00 5.92 ? 7 TRP A CH2 1 +ATOM 59 N N . LYS A 1 8 ? 30.052 19.368 32.702 1.00 9.39 ? 8 LYS A N 1 +ATOM 60 C CA . LYS A 1 8 ? 30.802 19.424 31.450 1.00 11.56 ? 8 LYS A CA 1 +ATOM 61 C C . LYS A 1 8 ? 30.342 18.243 30.611 1.00 10.56 ? 8 LYS A C 1 +ATOM 62 O O . LYS A 1 8 ? 30.091 17.158 31.138 1.00 10.14 ? 8 LYS A O 1 +ATOM 63 C CB . LYS A 1 8 ? 32.308 19.360 31.710 1.00 15.20 ? 8 LYS A CB 1 +ATOM 64 C CG . LYS A 1 8 ? 32.785 18.080 32.313 1.00 18.52 ? 8 LYS A CG 1 +ATOM 65 C CD . LYS A 1 8 ? 34.263 18.182 32.618 1.00 26.26 ? 8 LYS A CD 1 +ATOM 66 C CE . LYS A 1 8 ? 35.091 18.499 31.378 1.00 29.22 ? 8 LYS A CE 1 +ATOM 67 N NZ . LYS A 1 8 ? 35.067 17.393 30.369 1.00 32.48 ? 8 LYS A NZ 1 +ATOM 68 N N . ILE A 1 9 ? 30.222 18.447 29.308 1.00 8.21 ? 9 ILE A N 1 +ATOM 69 C CA . ILE A 1 9 ? 29.739 17.384 28.441 1.00 8.08 ? 9 ILE A CA 1 +ATOM 70 C C . ILE A 1 9 ? 30.798 16.325 28.117 1.00 7.86 ? 9 ILE A C 1 +ATOM 71 O O . ILE A 1 9 ? 31.990 16.635 28.028 1.00 8.38 ? 9 ILE A O 1 +ATOM 72 C CB . ILE A 1 9 ? 29.148 17.997 27.144 1.00 10.70 ? 9 ILE A CB 1 +ATOM 73 C CG1 . ILE A 1 9 ? 28.285 16.981 26.401 1.00 10.95 ? 9 ILE A CG1 1 +ATOM 74 C CG2 . ILE A 1 9 ? 30.261 18.500 26.243 1.00 10.70 ? 9 ILE A CG2 1 +ATOM 75 C CD1 . ILE A 1 9 ? 27.586 17.597 25.207 1.00 13.23 ? 9 ILE A CD1 1 +ATOM 76 N N . ILE A 1 10 ? 30.373 15.067 27.995 1.00 7.08 ? 10 ILE A N 1 +ATOM 77 C CA . ILE A 1 10 ? 31.288 13.988 27.656 1.00 7.45 ? 10 ILE A CA 1 +ATOM 78 C C . ILE A 1 10 ? 30.812 13.201 26.441 1.00 8.49 ? 10 ILE A C 1 +ATOM 79 O O . ILE A 1 10 ? 31.561 12.397 25.892 1.00 9.49 ? 10 ILE A O 1 +ATOM 80 C CB . ILE A 1 10 ? 31.586 13.023 28.847 1.00 10.28 ? 10 ILE A CB 1 +ATOM 81 C CG1 . ILE A 1 10 ? 30.304 12.393 29.382 1.00 10.51 ? 10 ILE A CG1 1 +ATOM 82 C CG2 . ILE A 1 10 ? 32.349 13.756 29.963 1.00 10.10 ? 10 ILE A CG2 1 +ATOM 83 C CD1 . ILE A 1 10 ? 30.578 11.242 30.325 1.00 12.18 ? 10 ILE A CD1 1 +ATOM 84 N N . ARG A 1 11 ? 29.566 13.419 26.030 1.00 7.59 ? 11 ARG A N 1 +ATOM 85 C CA . ARG A 1 11 ? 29.015 12.742 24.851 1.00 8.70 ? 11 ARG A CA 1 +ATOM 86 C C . ARG A 1 11 ? 27.821 13.500 24.290 1.00 9.41 ? 11 ARG A C 1 +ATOM 87 O O . ARG A 1 11 ? 26.990 14.004 25.043 1.00 9.84 ? 11 ARG A O 1 +ATOM 88 C CB . ARG A 1 11 ? 28.563 11.316 25.184 1.00 8.07 ? 11 ARG A CB 1 +ATOM 89 C CG . ARG A 1 11 ? 27.912 10.616 23.998 1.00 12.26 ? 11 ARG A CG 1 +ATOM 90 C CD . ARG A 1 11 ? 27.234 9.340 24.394 1.00 13.46 ? 11 ARG A CD 1 +ATOM 91 N NE . ARG A 1 11 ? 28.157 8.304 24.847 1.00 15.44 ? 11 ARG A NE 1 +ATOM 92 C CZ . ARG A 1 11 ? 28.815 7.470 24.037 1.00 19.59 ? 11 ARG A CZ 1 +ATOM 93 N NH1 . ARG A 1 11 ? 28.677 7.559 22.714 1.00 19.40 ? 11 ARG A NH1 1 +ATOM 94 N NH2 . ARG A 1 11 ? 29.521 6.467 24.547 1.00 17.50 ? 11 ARG A NH2 1 +ATOM 95 N N . SER A 1 12 ? 27.748 13.594 22.965 1.00 8.84 ? 12 SER A N 1 +ATOM 96 C CA . SER A 1 12 ? 26.621 14.245 22.310 1.00 8.61 ? 12 SER A CA 1 +ATOM 97 C C . SER A 1 12 ? 26.278 13.431 21.063 1.00 9.48 ? 12 SER A C 1 +ATOM 98 O O . SER A 1 12 ? 27.159 13.147 20.250 1.00 9.84 ? 12 SER A O 1 +ATOM 99 C CB . SER A 1 12 ? 26.966 15.676 21.925 1.00 9.02 ? 12 SER A CB 1 +ATOM 100 O OG . SER A 1 12 ? 25.863 16.285 21.273 1.00 11.97 ? 12 SER A OG 1 +ATOM 101 N N . GLU A 1 13 ? 25.016 13.038 20.924 1.00 7.59 ? 13 GLU A N 1 +ATOM 102 C CA . GLU A 1 13 ? 24.586 12.258 19.768 1.00 9.67 ? 13 GLU A CA 1 +ATOM 103 C C . GLU A 1 13 ? 23.368 12.887 19.118 1.00 9.06 ? 13 GLU A C 1 +ATOM 104 O O . GLU A 1 13 ? 22.457 13.343 19.815 1.00 7.34 ? 13 GLU A O 1 +ATOM 105 C CB . GLU A 1 13 ? 24.185 10.833 20.184 1.00 9.72 ? 13 GLU A CB 1 +ATOM 106 C CG . GLU A 1 13 ? 25.257 10.018 20.895 1.00 15.17 ? 13 GLU A CG 1 +ATOM 107 C CD . GLU A 1 13 ? 26.262 9.340 19.954 1.00 18.75 ? 13 GLU A CD 1 +ATOM 108 O OE1 . GLU A 1 13 ? 26.031 9.310 18.726 1.00 18.53 ? 13 GLU A OE1 1 +ATOM 109 O OE2 . GLU A 1 13 ? 27.286 8.822 20.457 1.00 19.23 ? 13 GLU A OE2 1 +ATOM 110 N N . ASN A 1 14 ? 23.363 12.919 17.786 1.00 8.79 ? 14 ASN A N 1 +ATOM 111 C CA . ASN A 1 14 ? 22.202 13.408 17.025 1.00 8.29 ? 14 ASN A CA 1 +ATOM 112 C C . ASN A 1 14 ? 21.813 14.896 17.153 1.00 7.35 ? 14 ASN A C 1 +ATOM 113 O O . ASN A 1 14 ? 20.681 15.245 16.860 1.00 7.00 ? 14 ASN A O 1 +ATOM 114 C CB . ASN A 1 14 ? 20.989 12.522 17.383 1.00 7.23 ? 14 ASN A CB 1 +ATOM 115 C CG . ASN A 1 14 ? 20.358 11.833 16.172 1.00 9.38 ? 14 ASN A CG 1 +ATOM 116 O OD1 . ASN A 1 14 ? 20.996 11.670 15.128 1.00 10.37 ? 14 ASN A OD1 1 +ATOM 117 N ND2 . ASN A 1 14 ? 19.106 11.436 16.310 1.00 6.35 ? 14 ASN A ND2 1 +ATOM 118 N N . PHE A 1 15 ? 22.734 15.777 17.536 1.00 7.26 ? 15 PHE A N 1 +ATOM 119 C CA . PHE A 1 15 ? 22.385 17.198 17.681 1.00 9.06 ? 15 PHE A CA 1 +ATOM 120 C C . PHE A 1 15 ? 22.041 17.878 16.358 1.00 9.15 ? 15 PHE A C 1 +ATOM 121 O O . PHE A 1 15 ? 21.041 18.578 16.265 1.00 8.64 ? 15 PHE A O 1 +ATOM 122 C CB . PHE A 1 15 ? 23.497 17.990 18.379 1.00 10.05 ? 15 PHE A CB 1 +ATOM 123 C CG . PHE A 1 15 ? 23.102 19.397 18.746 1.00 10.57 ? 15 PHE A CG 1 +ATOM 124 C CD1 . PHE A 1 15 ? 22.032 19.633 19.605 1.00 13.39 ? 15 PHE A CD1 1 +ATOM 125 C CD2 . PHE A 1 15 ? 23.813 20.485 18.254 1.00 11.47 ? 15 PHE A CD2 1 +ATOM 126 C CE1 . PHE A 1 15 ? 21.678 20.929 19.968 1.00 13.52 ? 15 PHE A CE1 1 +ATOM 127 C CE2 . PHE A 1 15 ? 23.467 21.784 18.609 1.00 11.60 ? 15 PHE A CE2 1 +ATOM 128 C CZ . PHE A 1 15 ? 22.399 22.006 19.469 1.00 13.52 ? 15 PHE A CZ 1 +ATOM 129 N N . GLU A 1 16 ? 22.878 17.699 15.342 1.00 11.17 ? 16 GLU A N 1 +ATOM 130 C CA . GLU A 1 16 ? 22.583 18.313 14.053 1.00 12.58 ? 16 GLU A CA 1 +ATOM 131 C C . GLU A 1 16 ? 21.271 17.797 13.468 1.00 11.71 ? 16 GLU A C 1 +ATOM 132 O O . GLU A 1 16 ? 20.503 18.567 12.888 1.00 12.66 ? 16 GLU A O 1 +ATOM 133 C CB . GLU A 1 16 ? 23.711 18.081 13.060 1.00 15.91 ? 16 GLU A CB 1 +ATOM 134 C CG . GLU A 1 16 ? 23.274 18.337 11.626 1.00 21.31 ? 16 GLU A CG 1 +ATOM 135 C CD . GLU A 1 16 ? 24.376 18.878 10.757 1.00 25.39 ? 16 GLU A CD 1 +ATOM 136 O OE1 . GLU A 1 16 ? 25.526 18.984 11.240 1.00 27.92 ? 16 GLU A OE1 1 +ATOM 137 O OE2 . GLU A 1 16 ? 24.084 19.213 9.588 1.00 28.60 ? 16 GLU A OE2 1 +ATOM 138 N N . GLU A 1 17 ? 21.018 16.497 13.619 1.00 11.67 ? 17 GLU A N 1 +ATOM 139 C CA . GLU A 1 17 ? 19.785 15.878 13.116 1.00 13.65 ? 17 GLU A CA 1 +ATOM 140 C C . GLU A 1 17 ? 18.529 16.490 13.767 1.00 13.48 ? 17 GLU A C 1 +ATOM 141 O O . GLU A 1 17 ? 17.490 16.662 13.115 1.00 11.68 ? 17 GLU A O 1 +ATOM 142 C CB . GLU A 1 17 ? 19.811 14.361 13.325 1.00 17.06 ? 17 GLU A CB 1 +ATOM 143 C CG . GLU A 1 17 ? 20.806 13.602 12.430 1.00 23.45 ? 17 GLU A CG 1 +ATOM 144 C CD . GLU A 1 17 ? 22.279 13.624 12.909 1.00 27.80 ? 17 GLU A CD 1 +ATOM 145 O OE1 . GLU A 1 17 ? 22.637 14.338 13.881 1.00 26.52 ? 17 GLU A OE1 1 +ATOM 146 O OE2 . GLU A 1 17 ? 23.097 12.897 12.291 1.00 31.80 ? 17 GLU A OE2 1 +ATOM 147 N N . LEU A 1 18 ? 18.640 16.834 15.048 1.00 10.82 ? 18 LEU A N 1 +ATOM 148 C CA . LEU A 1 18 ? 17.547 17.468 15.777 1.00 9.45 ? 18 LEU A CA 1 +ATOM 149 C C . LEU A 1 18 ? 17.302 18.849 15.155 1.00 9.27 ? 18 LEU A C 1 +ATOM 150 O O . LEU A 1 18 ? 16.153 19.246 14.927 1.00 9.04 ? 18 LEU A O 1 +ATOM 151 C CB . LEU A 1 18 ? 17.931 17.644 17.253 1.00 9.77 ? 18 LEU A CB 1 +ATOM 152 C CG . LEU A 1 18 ? 16.921 18.358 18.163 1.00 11.36 ? 18 LEU A CG 1 +ATOM 153 C CD1 . LEU A 1 18 ? 15.817 17.402 18.554 1.00 13.85 ? 18 LEU A CD1 1 +ATOM 154 C CD2 . LEU A 1 18 ? 17.616 18.876 19.409 1.00 12.69 ? 18 LEU A CD2 1 +ATOM 155 N N . LEU A 1 19 ? 18.387 19.568 14.864 1.00 10.75 ? 19 LEU A N 1 +ATOM 156 C CA . LEU A 1 19 ? 18.275 20.906 14.276 1.00 11.15 ? 19 LEU A CA 1 +ATOM 157 C C . LEU A 1 19 ? 17.671 20.873 12.874 1.00 12.52 ? 19 LEU A C 1 +ATOM 158 O O . LEU A 1 19 ? 16.932 21.777 12.485 1.00 10.05 ? 19 LEU A O 1 +ATOM 159 C CB . LEU A 1 19 ? 19.631 21.616 14.263 1.00 12.01 ? 19 LEU A CB 1 +ATOM 160 C CG . LEU A 1 19 ? 20.282 21.963 15.614 1.00 10.42 ? 19 LEU A CG 1 +ATOM 161 C CD1 . LEU A 1 19 ? 21.560 22.763 15.369 1.00 13.01 ? 19 LEU A CD1 1 +ATOM 162 C CD2 . LEU A 1 19 ? 19.312 22.742 16.513 1.00 11.45 ? 19 LEU A CD2 1 +ATOM 163 N N . LYS A 1 20 ? 17.944 19.795 12.150 1.00 14.41 ? 20 LYS A N 1 +ATOM 164 C CA . LYS A 1 20 ? 17.427 19.628 10.800 1.00 16.54 ? 20 LYS A CA 1 +ATOM 165 C C . LYS A 1 20 ? 15.902 19.512 10.832 1.00 16.17 ? 20 LYS A C 1 +ATOM 166 O O . LYS A 1 20 ? 15.201 20.164 10.053 1.00 15.90 ? 20 LYS A O 1 +ATOM 167 C CB . LYS A 1 20 ? 18.048 18.390 10.157 1.00 20.07 ? 20 LYS A CB 1 +ATOM 168 C CG . LYS A 1 20 ? 18.592 18.643 8.765 1.00 26.61 ? 20 LYS A CG 1 +ATOM 169 C CD . LYS A 1 20 ? 18.960 17.349 8.027 1.00 30.95 ? 20 LYS A CD 1 +ATOM 170 C CE . LYS A 1 20 ? 20.226 16.690 8.579 1.00 35.68 ? 20 LYS A CE 1 +ATOM 171 N NZ . LYS A 1 20 ? 21.485 17.466 8.342 1.00 39.27 ? 20 LYS A NZ 1 +ATOM 172 N N . VAL A 1 21 ? 15.395 18.700 11.759 1.00 15.31 ? 21 VAL A N 1 +ATOM 173 C CA . VAL A 1 21 ? 13.958 18.508 11.927 1.00 14.41 ? 21 VAL A CA 1 +ATOM 174 C C . VAL A 1 21 ? 13.275 19.831 12.316 1.00 15.02 ? 21 VAL A C 1 +ATOM 175 O O . VAL A 1 21 ? 12.150 20.119 11.878 1.00 13.59 ? 21 VAL A O 1 +ATOM 176 C CB . VAL A 1 21 ? 13.674 17.422 12.998 1.00 14.93 ? 21 VAL A CB 1 +ATOM 177 C CG1 . VAL A 1 21 ? 12.194 17.383 13.364 1.00 17.29 ? 21 VAL A CG1 1 +ATOM 178 C CG2 . VAL A 1 21 ? 14.115 16.082 12.482 1.00 15.09 ? 21 VAL A CG2 1 +ATOM 179 N N . LEU A 1 22 ? 13.966 20.643 13.119 1.00 14.52 ? 22 LEU A N 1 +ATOM 180 C CA . LEU A 1 22 ? 13.432 21.938 13.569 1.00 14.42 ? 22 LEU A CA 1 +ATOM 181 C C . LEU A 1 22 ? 13.478 22.984 12.467 1.00 15.49 ? 22 LEU A C 1 +ATOM 182 O O . LEU A 1 22 ? 13.038 24.115 12.666 1.00 16.81 ? 22 LEU A O 1 +ATOM 183 C CB . LEU A 1 22 ? 14.180 22.440 14.818 1.00 13.61 ? 22 LEU A CB 1 +ATOM 184 C CG . LEU A 1 22 ? 13.986 21.565 16.069 1.00 13.97 ? 22 LEU A CG 1 +ATOM 185 C CD1 . LEU A 1 22 ? 14.852 22.047 17.225 1.00 13.25 ? 22 LEU A CD1 1 +ATOM 186 C CD2 . LEU A 1 22 ? 12.525 21.580 16.467 1.00 14.62 ? 22 LEU A CD2 1 +ATOM 187 N N . GLY A 1 23 ? 14.062 22.618 11.328 1.00 16.41 ? 23 GLY A N 1 +ATOM 188 C CA . GLY A 1 23 ? 14.123 23.516 10.183 1.00 17.05 ? 23 GLY A CA 1 +ATOM 189 C C . GLY A 1 23 ? 15.241 24.539 10.125 1.00 18.00 ? 23 GLY A C 1 +ATOM 190 O O . GLY A 1 23 ? 15.112 25.545 9.425 1.00 19.45 ? 23 GLY A O 1 +ATOM 191 N N . VAL A 1 24 ? 16.320 24.315 10.869 1.00 14.78 ? 24 VAL A N 1 +ATOM 192 C CA . VAL A 1 24 ? 17.440 25.241 10.860 1.00 13.71 ? 24 VAL A CA 1 +ATOM 193 C C . VAL A 1 24 ? 18.289 24.983 9.607 1.00 15.09 ? 24 VAL A C 1 +ATOM 194 O O . VAL A 1 24 ? 18.679 23.840 9.334 1.00 14.12 ? 24 VAL A O 1 +ATOM 195 C CB . VAL A 1 24 ? 18.297 25.081 12.139 1.00 12.19 ? 24 VAL A CB 1 +ATOM 196 C CG1 . VAL A 1 24 ? 19.465 26.054 12.109 1.00 8.69 ? 24 VAL A CG1 1 +ATOM 197 C CG2 . VAL A 1 24 ? 17.416 25.294 13.388 1.00 11.37 ? 24 VAL A CG2 1 +ATOM 198 N N . ASN A 1 25 ? 18.595 26.047 8.866 1.00 15.37 ? 25 ASN A N 1 +ATOM 199 C CA . ASN A 1 25 ? 19.360 25.914 7.635 1.00 17.74 ? 25 ASN A CA 1 +ATOM 200 C C . ASN A 1 25 ? 20.808 25.466 7.819 1.00 18.29 ? 25 ASN A C 1 +ATOM 201 O O . ASN A 1 25 ? 21.377 25.592 8.903 1.00 18.05 ? 25 ASN A O 1 +ATOM 202 C CB . ASN A 1 25 ? 19.230 27.172 6.742 1.00 19.41 ? 25 ASN A CB 1 +ATOM 203 C CG . ASN A 1 25 ? 20.090 28.351 7.200 1.00 22.35 ? 25 ASN A CG 1 +ATOM 204 O OD1 . ASN A 1 25 ? 21.207 28.189 7.698 1.00 22.64 ? 25 ASN A OD1 1 +ATOM 205 N ND2 . ASN A 1 25 ? 19.602 29.558 6.933 1.00 24.15 ? 25 ASN A ND2 1 +ATOM 206 N N . VAL A 1 26 ? 21.398 24.971 6.733 1.00 18.67 ? 26 VAL A N 1 +ATOM 207 C CA . VAL A 1 26 ? 22.755 24.444 6.742 1.00 19.24 ? 26 VAL A CA 1 +ATOM 208 C C . VAL A 1 26 ? 23.825 25.280 7.421 1.00 18.39 ? 26 VAL A C 1 +ATOM 209 O O . VAL A 1 26 ? 24.558 24.764 8.261 1.00 18.50 ? 26 VAL A O 1 +ATOM 210 C CB . VAL A 1 26 ? 23.223 24.088 5.320 1.00 20.77 ? 26 VAL A CB 1 +ATOM 211 C CG1 . VAL A 1 26 ? 24.624 23.523 5.378 1.00 22.39 ? 26 VAL A CG1 1 +ATOM 212 C CG2 . VAL A 1 26 ? 22.276 23.084 4.698 1.00 21.28 ? 26 VAL A CG2 1 +ATOM 213 N N . MET A 1 27 ? 23.932 26.556 7.052 1.00 19.00 ? 27 MET A N 1 +ATOM 214 C CA . MET A 1 27 ? 24.948 27.433 7.628 1.00 19.54 ? 27 MET A CA 1 +ATOM 215 C C . MET A 1 27 ? 24.734 27.741 9.099 1.00 19.04 ? 27 MET A C 1 +ATOM 216 O O . MET A 1 27 ? 25.702 27.820 9.849 1.00 18.28 ? 27 MET A O 1 +ATOM 217 C CB . MET A 1 27 ? 25.104 28.736 6.830 1.00 23.31 ? 27 MET A CB 1 +ATOM 218 C CG . MET A 1 27 ? 25.955 28.602 5.552 1.00 29.99 ? 27 MET A CG 1 +ATOM 219 S SD . MET A 1 27 ? 24.975 28.527 4.010 1.00 37.48 ? 27 MET A SD 1 +ATOM 220 C CE . MET A 1 27 ? 26.198 29.150 2.776 1.00 35.24 ? 27 MET A CE 1 +ATOM 221 N N . LEU A 1 28 ? 23.480 27.932 9.507 1.00 16.74 ? 28 LEU A N 1 +ATOM 222 C CA . LEU A 1 28 ? 23.190 28.209 10.912 1.00 16.39 ? 28 LEU A CA 1 +ATOM 223 C C . LEU A 1 28 ? 23.477 26.954 11.722 1.00 16.86 ? 28 LEU A C 1 +ATOM 224 O O . LEU A 1 28 ? 23.954 27.038 12.852 1.00 15.09 ? 28 LEU A O 1 +ATOM 225 C CB . LEU A 1 28 ? 21.739 28.679 11.111 1.00 15.94 ? 28 LEU A CB 1 +ATOM 226 C CG . LEU A 1 28 ? 21.490 30.154 10.741 1.00 16.72 ? 28 LEU A CG 1 +ATOM 227 C CD1 . LEU A 1 28 ? 20.008 30.496 10.780 1.00 14.38 ? 28 LEU A CD1 1 +ATOM 228 C CD2 . LEU A 1 28 ? 22.302 31.074 11.665 1.00 12.81 ? 28 LEU A CD2 1 +ATOM 229 N N . ARG A 1 29 ? 23.228 25.791 11.121 1.00 16.05 ? 29 ARG A N 1 +ATOM 230 C CA . ARG A 1 29 ? 23.498 24.524 11.798 1.00 18.43 ? 29 ARG A CA 1 +ATOM 231 C C . ARG A 1 29 ? 24.980 24.377 12.076 1.00 19.22 ? 29 ARG A C 1 +ATOM 232 O O . ARG A 1 29 ? 25.383 23.987 13.171 1.00 17.97 ? 29 ARG A O 1 +ATOM 233 C CB . ARG A 1 29 ? 23.030 23.334 10.969 1.00 18.63 ? 29 ARG A CB 1 +ATOM 234 C CG . ARG A 1 29 ? 21.596 22.983 11.189 1.00 21.26 ? 29 ARG A CG 1 +ATOM 235 C CD . ARG A 1 29 ? 21.339 21.572 10.739 1.00 24.71 ? 29 ARG A CD 1 +ATOM 236 N NE . ARG A 1 29 ? 20.571 21.564 9.513 1.00 29.88 ? 29 ARG A NE 1 +ATOM 237 C CZ . ARG A 1 29 ? 21.019 21.147 8.340 1.00 29.19 ? 29 ARG A CZ 1 +ATOM 238 N NH1 . ARG A 1 29 ? 22.248 20.682 8.205 1.00 30.52 ? 29 ARG A NH1 1 +ATOM 239 N NH2 . ARG A 1 29 ? 20.232 21.233 7.295 1.00 31.61 ? 29 ARG A NH2 1 +ATOM 240 N N . LYS A 1 30 ? 25.790 24.709 11.078 1.00 19.76 ? 30 LYS A N 1 +ATOM 241 C CA . LYS A 1 30 ? 27.235 24.619 11.198 1.00 21.96 ? 30 LYS A CA 1 +ATOM 242 C C . LYS A 1 30 ? 27.706 25.418 12.417 1.00 20.91 ? 30 LYS A C 1 +ATOM 243 O O . LYS A 1 30 ? 28.470 24.916 13.239 1.00 22.15 ? 30 LYS A O 1 +ATOM 244 C CB . LYS A 1 30 ? 27.894 25.143 9.915 1.00 25.07 ? 30 LYS A CB 1 +ATOM 245 C CG . LYS A 1 30 ? 29.404 25.031 9.905 1.00 30.48 ? 30 LYS A CG 1 +ATOM 246 C CD . LYS A 1 30 ? 30.013 25.631 8.639 1.00 35.43 ? 30 LYS A CD 1 +ATOM 247 C CE . LYS A 1 30 ? 31.533 25.759 8.778 1.00 37.96 ? 30 LYS A CE 1 +ATOM 248 N NZ . LYS A 1 30 ? 32.180 26.388 7.584 1.00 41.61 ? 30 LYS A NZ 1 +ATOM 249 N N . ILE A 1 31 ? 27.208 26.643 12.544 1.00 18.38 ? 31 ILE A N 1 +ATOM 250 C CA . ILE A 1 31 ? 27.557 27.527 13.652 1.00 16.41 ? 31 ILE A CA 1 +ATOM 251 C C . ILE A 1 31 ? 27.105 26.932 14.989 1.00 15.39 ? 31 ILE A C 1 +ATOM 252 O O . ILE A 1 31 ? 27.888 26.855 15.930 1.00 14.90 ? 31 ILE A O 1 +ATOM 253 C CB . ILE A 1 31 ? 26.881 28.920 13.471 1.00 16.63 ? 31 ILE A CB 1 +ATOM 254 C CG1 . ILE A 1 31 ? 27.419 29.606 12.208 1.00 18.74 ? 31 ILE A CG1 1 +ATOM 255 C CG2 . ILE A 1 31 ? 27.071 29.791 14.713 1.00 15.71 ? 31 ILE A CG2 1 +ATOM 256 C CD1 . ILE A 1 31 ? 26.735 30.946 11.858 1.00 17.27 ? 31 ILE A CD1 1 +ATOM 257 N N . ALA A 1 32 ? 25.853 26.487 15.048 1.00 13.39 ? 32 ALA A N 1 +ATOM 258 C CA . ALA A 1 32 ? 25.271 25.930 16.267 1.00 12.76 ? 32 ALA A CA 1 +ATOM 259 C C . ALA A 1 32 ? 25.994 24.685 16.775 1.00 12.11 ? 32 ALA A C 1 +ATOM 260 O O . ALA A 1 32 ? 26.325 24.598 17.946 1.00 10.54 ? 32 ALA A O 1 +ATOM 261 C CB . ALA A 1 32 ? 23.790 25.638 16.040 1.00 12.45 ? 32 ALA A CB 1 +ATOM 262 N N . VAL A 1 33 ? 26.252 23.731 15.886 1.00 11.95 ? 33 VAL A N 1 +ATOM 263 C CA . VAL A 1 33 ? 26.932 22.490 16.256 1.00 13.80 ? 33 VAL A CA 1 +ATOM 264 C C . VAL A 1 33 ? 28.328 22.701 16.855 1.00 14.00 ? 33 VAL A C 1 +ATOM 265 O O . VAL A 1 33 ? 28.693 22.048 17.832 1.00 14.07 ? 33 VAL A O 1 +ATOM 266 C CB . VAL A 1 33 ? 27.016 21.504 15.044 1.00 13.56 ? 33 VAL A CB 1 +ATOM 267 C CG1 . VAL A 1 33 ? 27.909 20.318 15.375 1.00 16.07 ? 33 VAL A CG1 1 +ATOM 268 C CG2 . VAL A 1 33 ? 25.621 21.006 14.684 1.00 14.96 ? 33 VAL A CG2 1 +ATOM 269 N N . ALA A 1 34 ? 29.101 23.620 16.281 1.00 14.73 ? 34 ALA A N 1 +ATOM 270 C CA . ALA A 1 34 ? 30.443 23.898 16.780 1.00 14.95 ? 34 ALA A CA 1 +ATOM 271 C C . ALA A 1 34 ? 30.381 24.505 18.178 1.00 15.59 ? 34 ALA A C 1 +ATOM 272 O O . ALA A 1 34 ? 31.120 24.085 19.065 1.00 16.65 ? 34 ALA A O 1 +ATOM 273 C CB . ALA A 1 34 ? 31.191 24.844 15.833 1.00 16.10 ? 34 ALA A CB 1 +ATOM 274 N N . ALA A 1 35 ? 29.495 25.480 18.375 1.00 13.20 ? 35 ALA A N 1 +ATOM 275 C CA . ALA A 1 35 ? 29.371 26.134 19.671 1.00 13.04 ? 35 ALA A CA 1 +ATOM 276 C C . ALA A 1 35 ? 28.807 25.200 20.749 1.00 12.91 ? 35 ALA A C 1 +ATOM 277 O O . ALA A 1 35 ? 29.245 25.239 21.895 1.00 12.32 ? 35 ALA A O 1 +ATOM 278 C CB . ALA A 1 35 ? 28.517 27.387 19.552 1.00 12.14 ? 35 ALA A CB 1 +ATOM 279 N N . ALA A 1 36 ? 27.878 24.332 20.362 1.00 11.40 ? 36 ALA A N 1 +ATOM 280 C CA . ALA A 1 36 ? 27.253 23.416 21.312 1.00 12.63 ? 36 ALA A CA 1 +ATOM 281 C C . ALA A 1 36 ? 28.128 22.256 21.770 1.00 13.40 ? 36 ALA A C 1 +ATOM 282 O O . ALA A 1 36 ? 27.743 21.512 22.668 1.00 13.47 ? 36 ALA A O 1 +ATOM 283 C CB . ALA A 1 36 ? 25.952 22.883 20.744 1.00 11.79 ? 36 ALA A CB 1 +ATOM 284 N N . SER A 1 37 ? 29.286 22.080 21.148 1.00 13.86 ? 37 SER A N 1 +ATOM 285 C CA . SER A 1 37 ? 30.169 20.983 21.520 1.00 15.95 ? 37 SER A CA 1 +ATOM 286 C C . SER A 1 37 ? 30.938 21.245 22.818 1.00 16.46 ? 37 SER A C 1 +ATOM 287 O O . SER A 1 37 ? 31.488 20.320 23.406 1.00 18.23 ? 37 SER A O 1 +ATOM 288 C CB . SER A 1 37 ? 31.145 20.689 20.388 1.00 16.93 ? 37 SER A CB 1 +ATOM 289 O OG . SER A 1 37 ? 32.100 21.729 20.293 1.00 21.65 ? 37 SER A OG 1 +ATOM 290 N N . LYS A 1 38 ? 30.957 22.496 23.272 1.00 16.91 ? 38 LYS A N 1 +ATOM 291 C CA . LYS A 1 38 ? 31.657 22.869 24.502 1.00 18.36 ? 38 LYS A CA 1 +ATOM 292 C C . LYS A 1 38 ? 30.817 23.809 25.382 1.00 15.90 ? 38 LYS A C 1 +ATOM 293 O O . LYS A 1 38 ? 31.175 24.975 25.591 1.00 16.72 ? 38 LYS A O 1 +ATOM 294 C CB . LYS A 1 38 ? 33.004 23.539 24.156 1.00 23.99 ? 38 LYS A CB 1 +ATOM 295 C CG . LYS A 1 38 ? 32.907 24.607 23.046 1.00 30.97 ? 38 LYS A CG 1 +ATOM 296 C CD . LYS A 1 38 ? 34.250 25.320 22.792 1.00 36.44 ? 38 LYS A CD 1 +ATOM 297 C CE . LYS A 1 38 ? 34.266 26.098 21.456 1.00 38.70 ? 38 LYS A CE 1 +ATOM 298 N NZ . LYS A 1 38 ? 33.193 27.131 21.321 1.00 39.37 ? 38 LYS A NZ 1 +ATOM 299 N N . PRO A 1 39 ? 29.669 23.321 25.906 1.00 13.53 ? 39 PRO A N 1 +ATOM 300 C CA . PRO A 1 39 ? 28.851 24.201 26.747 1.00 11.87 ? 39 PRO A CA 1 +ATOM 301 C C . PRO A 1 39 ? 29.292 24.248 28.211 1.00 12.05 ? 39 PRO A C 1 +ATOM 302 O O . PRO A 1 39 ? 30.027 23.380 28.676 1.00 12.12 ? 39 PRO A O 1 +ATOM 303 C CB . PRO A 1 39 ? 27.469 23.560 26.649 1.00 9.34 ? 39 PRO A CB 1 +ATOM 304 C CG . PRO A 1 39 ? 27.779 22.131 26.593 1.00 10.32 ? 39 PRO A CG 1 +ATOM 305 C CD . PRO A 1 39 ? 29.009 22.020 25.703 1.00 10.86 ? 39 PRO A CD 1 +ATOM 306 N N . ALA A 1 40 ? 28.921 25.316 28.898 1.00 11.52 ? 40 ALA A N 1 +ATOM 307 C CA . ALA A 1 40 ? 29.192 25.423 30.329 1.00 11.84 ? 40 ALA A CA 1 +ATOM 308 C C . ALA A 1 40 ? 27.773 25.329 30.894 1.00 10.23 ? 40 ALA A C 1 +ATOM 309 O O . ALA A 1 40 ? 26.894 26.080 30.478 1.00 10.42 ? 40 ALA A O 1 +ATOM 310 C CB . ALA A 1 40 ? 29.830 26.767 30.673 1.00 11.40 ? 40 ALA A CB 1 +ATOM 311 N N . VAL A 1 41 ? 27.518 24.345 31.750 1.00 10.73 ? 41 VAL A N 1 +ATOM 312 C CA . VAL A 1 41 ? 26.185 24.169 32.333 1.00 9.92 ? 41 VAL A CA 1 +ATOM 313 C C . VAL A 1 41 ? 26.226 24.295 33.854 1.00 11.64 ? 41 VAL A C 1 +ATOM 314 O O . VAL A 1 41 ? 27.026 23.627 34.514 1.00 11.40 ? 41 VAL A O 1 +ATOM 315 C CB . VAL A 1 41 ? 25.594 22.772 31.987 1.00 10.67 ? 41 VAL A CB 1 +ATOM 316 C CG1 . VAL A 1 41 ? 24.204 22.596 32.612 1.00 11.34 ? 41 VAL A CG1 1 +ATOM 317 C CG2 . VAL A 1 41 ? 25.507 22.583 30.475 1.00 11.31 ? 41 VAL A CG2 1 +ATOM 318 N N . GLU A 1 42 ? 25.364 25.147 34.399 1.00 10.94 ? 42 GLU A N 1 +ATOM 319 C CA . GLU A 1 42 ? 25.271 25.327 35.845 1.00 12.40 ? 42 GLU A CA 1 +ATOM 320 C C . GLU A 1 42 ? 23.837 25.095 36.316 1.00 11.42 ? 42 GLU A C 1 +ATOM 321 O O . GLU A 1 42 ? 22.898 25.720 35.825 1.00 10.46 ? 42 GLU A O 1 +ATOM 322 C CB . GLU A 1 42 ? 25.711 26.721 36.270 1.00 16.26 ? 42 GLU A CB 1 +ATOM 323 C CG . GLU A 1 42 ? 25.495 26.947 37.768 1.00 23.78 ? 42 GLU A CG 1 +ATOM 324 C CD . GLU A 1 42 ? 25.944 28.311 38.242 1.00 27.94 ? 42 GLU A CD 1 +ATOM 325 O OE1 . GLU A 1 42 ? 25.308 29.329 37.872 1.00 29.92 ? 42 GLU A OE1 1 +ATOM 326 O OE2 . GLU A 1 42 ? 26.935 28.351 39.002 1.00 32.64 ? 42 GLU A OE2 1 +ATOM 327 N N . ILE A 1 43 ? 23.673 24.176 37.261 1.00 10.55 ? 43 ILE A N 1 +ATOM 328 C CA . ILE A 1 43 ? 22.362 23.864 37.794 1.00 10.69 ? 43 ILE A CA 1 +ATOM 329 C C . ILE A 1 43 ? 22.360 24.120 39.300 1.00 11.07 ? 43 ILE A C 1 +ATOM 330 O O . ILE A 1 43 ? 23.307 23.764 39.992 1.00 10.83 ? 43 ILE A O 1 +ATOM 331 C CB . ILE A 1 43 ? 21.996 22.374 37.552 1.00 10.47 ? 43 ILE A CB 1 +ATOM 332 C CG1 . ILE A 1 43 ? 21.974 22.072 36.056 1.00 10.46 ? 43 ILE A CG1 1 +ATOM 333 C CG2 . ILE A 1 43 ? 20.636 22.031 38.186 1.00 10.34 ? 43 ILE A CG2 1 +ATOM 334 C CD1 . ILE A 1 43 ? 21.607 20.639 35.726 1.00 9.00 ? 43 ILE A CD1 1 +ATOM 335 N N . LYS A 1 44 ? 21.315 24.784 39.778 1.00 12.26 ? 44 LYS A N 1 +ATOM 336 C CA . LYS A 1 44 ? 21.127 25.051 41.201 1.00 13.96 ? 44 LYS A CA 1 +ATOM 337 C C . LYS A 1 44 ? 19.729 24.528 41.516 1.00 14.16 ? 44 LYS A C 1 +ATOM 338 O O . LYS A 1 44 ? 18.749 24.920 40.873 1.00 14.12 ? 44 LYS A O 1 +ATOM 339 C CB . LYS A 1 44 ? 21.220 26.545 41.503 1.00 16.58 ? 44 LYS A CB 1 +ATOM 340 C CG . LYS A 1 44 ? 22.580 27.150 41.170 1.00 22.90 ? 44 LYS A CG 1 +ATOM 341 C CD . LYS A 1 44 ? 22.571 28.654 41.385 1.00 29.01 ? 44 LYS A CD 1 +ATOM 342 C CE . LYS A 1 44 ? 23.890 29.293 40.982 1.00 31.56 ? 44 LYS A CE 1 +ATOM 343 N NZ . LYS A 1 44 ? 23.818 30.781 41.111 1.00 34.70 ? 44 LYS A NZ 1 +ATOM 344 N N . GLN A 1 45 ? 19.649 23.594 42.460 1.00 15.66 ? 45 GLN A N 1 +ATOM 345 C CA . GLN A 1 45 ? 18.377 22.993 42.852 1.00 16.03 ? 45 GLN A CA 1 +ATOM 346 C C . GLN A 1 45 ? 18.098 23.182 44.342 1.00 17.60 ? 45 GLN A C 1 +ATOM 347 O O . GLN A 1 45 ? 18.989 23.024 45.164 1.00 17.17 ? 45 GLN A O 1 +ATOM 348 C CB . GLN A 1 45 ? 18.397 21.498 42.544 1.00 15.51 ? 45 GLN A CB 1 +ATOM 349 C CG . GLN A 1 45 ? 17.168 20.744 43.015 1.00 13.62 ? 45 GLN A CG 1 +ATOM 350 C CD . GLN A 1 45 ? 17.312 19.256 42.838 1.00 15.68 ? 45 GLN A CD 1 +ATOM 351 O OE1 . GLN A 1 45 ? 18.348 18.769 42.397 1.00 18.84 ? 45 GLN A OE1 1 +ATOM 352 N NE2 . GLN A 1 45 ? 16.276 18.521 43.177 1.00 16.73 ? 45 GLN A NE2 1 +ATOM 353 N N . GLU A 1 46 ? 16.868 23.551 44.670 1.00 18.48 ? 46 GLU A N 1 +ATOM 354 C CA . GLU A 1 46 ? 16.441 23.718 46.062 1.00 21.26 ? 46 GLU A CA 1 +ATOM 355 C C . GLU A 1 46 ? 15.108 23.004 46.105 1.00 19.06 ? 46 GLU A C 1 +ATOM 356 O O . GLU A 1 46 ? 14.080 23.589 45.784 1.00 20.08 ? 46 GLU A O 1 +ATOM 357 C CB . GLU A 1 46 ? 16.239 25.194 46.408 1.00 26.45 ? 46 GLU A CB 1 +ATOM 358 C CG . GLU A 1 46 ? 17.284 25.787 47.361 1.00 37.46 ? 46 GLU A CG 1 +ATOM 359 C CD . GLU A 1 46 ? 17.093 25.374 48.832 1.00 42.24 ? 46 GLU A CD 1 +ATOM 360 O OE1 . GLU A 1 46 ? 16.192 25.944 49.501 1.00 44.05 ? 46 GLU A OE1 1 +ATOM 361 O OE2 . GLU A 1 46 ? 17.867 24.507 49.320 1.00 44.14 ? 46 GLU A OE2 1 +ATOM 362 N N . GLY A 1 47 ? 15.131 21.720 46.429 1.00 18.35 ? 47 GLY A N 1 +ATOM 363 C CA . GLY A 1 47 ? 13.893 20.970 46.463 1.00 18.96 ? 47 GLY A CA 1 +ATOM 364 C C . GLY A 1 47 ? 13.382 20.755 45.053 1.00 18.27 ? 47 GLY A C 1 +ATOM 365 O O . GLY A 1 47 ? 14.067 20.157 44.238 1.00 18.05 ? 47 GLY A O 1 +ATOM 366 N N . ASP A 1 48 ? 12.194 21.262 44.755 1.00 16.66 ? 48 ASP A N 1 +ATOM 367 C CA . ASP A 1 48 ? 11.617 21.107 43.420 1.00 16.86 ? 48 ASP A CA 1 +ATOM 368 C C . ASP A 1 48 ? 11.771 22.378 42.566 1.00 15.92 ? 48 ASP A C 1 +ATOM 369 O O . ASP A 1 48 ? 11.139 22.511 41.504 1.00 14.50 ? 48 ASP A O 1 +ATOM 370 C CB . ASP A 1 48 ? 10.136 20.694 43.513 1.00 19.00 ? 48 ASP A CB 1 +ATOM 371 C CG . ASP A 1 48 ? 9.943 19.221 43.897 1.00 21.49 ? 48 ASP A CG 1 +ATOM 372 O OD1 . ASP A 1 48 ? 10.901 18.406 43.840 1.00 23.51 ? 48 ASP A OD1 1 +ATOM 373 O OD2 . ASP A 1 48 ? 8.802 18.868 44.243 1.00 25.04 ? 48 ASP A OD2 1 +ATOM 374 N N . THR A 1 49 ? 12.610 23.299 43.042 1.00 13.75 ? 49 THR A N 1 +ATOM 375 C CA . THR A 1 49 ? 12.870 24.551 42.348 1.00 13.82 ? 49 THR A CA 1 +ATOM 376 C C . THR A 1 49 ? 14.231 24.460 41.678 1.00 13.22 ? 49 THR A C 1 +ATOM 377 O O . THR A 1 49 ? 15.235 24.152 42.322 1.00 12.56 ? 49 THR A O 1 +ATOM 378 C CB . THR A 1 49 ? 12.847 25.741 43.316 1.00 16.10 ? 49 THR A CB 1 +ATOM 379 O OG1 . THR A 1 49 ? 11.556 25.815 43.941 1.00 17.94 ? 49 THR A OG1 1 +ATOM 380 C CG2 . THR A 1 49 ? 13.100 27.037 42.571 1.00 16.15 ? 49 THR A CG2 1 +ATOM 381 N N . PHE A 1 50 ? 14.266 24.794 40.392 1.00 12.20 ? 50 PHE A N 1 +ATOM 382 C CA . PHE A 1 50 ? 15.485 24.704 39.602 1.00 10.82 ? 50 PHE A CA 1 +ATOM 383 C C . PHE A 1 50 ? 15.842 25.979 38.855 1.00 10.40 ? 50 PHE A C 1 +ATOM 384 O O . PHE A 1 50 ? 14.968 26.758 38.460 1.00 9.90 ? 50 PHE A O 1 +ATOM 385 C CB . PHE A 1 50 ? 15.338 23.591 38.547 1.00 10.78 ? 50 PHE A CB 1 +ATOM 386 C CG . PHE A 1 50 ? 15.316 22.192 39.107 1.00 13.13 ? 50 PHE A CG 1 +ATOM 387 C CD1 . PHE A 1 50 ? 14.146 21.653 39.634 1.00 11.97 ? 50 PHE A CD1 1 +ATOM 388 C CD2 . PHE A 1 50 ? 16.464 21.401 39.079 1.00 14.34 ? 50 PHE A CD2 1 +ATOM 389 C CE1 . PHE A 1 50 ? 14.113 20.367 40.120 1.00 12.69 ? 50 PHE A CE1 1 +ATOM 390 C CE2 . PHE A 1 50 ? 16.439 20.098 39.569 1.00 14.64 ? 50 PHE A CE2 1 +ATOM 391 C CZ . PHE A 1 50 ? 15.258 19.582 40.092 1.00 13.15 ? 50 PHE A CZ 1 +ATOM 392 N N . TYR A 1 51 ? 17.147 26.165 38.678 1.00 10.37 ? 51 TYR A N 1 +ATOM 393 C CA . TYR A 1 51 ? 17.709 27.258 37.910 1.00 10.95 ? 51 TYR A CA 1 +ATOM 394 C C . TYR A 1 51 ? 18.714 26.513 37.039 1.00 9.84 ? 51 TYR A C 1 +ATOM 395 O O . TYR A 1 51 ? 19.540 25.761 37.547 1.00 9.78 ? 51 TYR A O 1 +ATOM 396 C CB . TYR A 1 51 ? 18.436 28.284 38.790 1.00 12.57 ? 51 TYR A CB 1 +ATOM 397 C CG . TYR A 1 51 ? 19.396 29.178 38.014 1.00 12.91 ? 51 TYR A CG 1 +ATOM 398 C CD1 . TYR A 1 51 ? 18.939 30.302 37.327 1.00 15.83 ? 51 TYR A CD1 1 +ATOM 399 C CD2 . TYR A 1 51 ? 20.762 28.896 37.974 1.00 14.05 ? 51 TYR A CD2 1 +ATOM 400 C CE1 . TYR A 1 51 ? 19.822 31.126 36.621 1.00 16.52 ? 51 TYR A CE1 1 +ATOM 401 C CE2 . TYR A 1 51 ? 21.655 29.705 37.275 1.00 14.62 ? 51 TYR A CE2 1 +ATOM 402 C CZ . TYR A 1 51 ? 21.179 30.818 36.604 1.00 16.59 ? 51 TYR A CZ 1 +ATOM 403 O OH . TYR A 1 51 ? 22.060 31.633 35.932 1.00 17.52 ? 51 TYR A OH 1 +ATOM 404 N N . ILE A 1 52 ? 18.610 26.676 35.726 1.00 10.57 ? 52 ILE A N 1 +ATOM 405 C CA . ILE A 1 52 ? 19.520 26.004 34.801 1.00 9.09 ? 52 ILE A CA 1 +ATOM 406 C C . ILE A 1 52 ? 20.066 27.020 33.801 1.00 8.55 ? 52 ILE A C 1 +ATOM 407 O O . ILE A 1 52 ? 19.296 27.652 33.086 1.00 10.49 ? 52 ILE A O 1 +ATOM 408 C CB . ILE A 1 52 ? 18.807 24.859 34.026 1.00 8.96 ? 52 ILE A CB 1 +ATOM 409 C CG1 . ILE A 1 52 ? 18.242 23.814 35.013 1.00 9.15 ? 52 ILE A CG1 1 +ATOM 410 C CG2 . ILE A 1 52 ? 19.792 24.189 33.070 1.00 10.39 ? 52 ILE A CG2 1 +ATOM 411 C CD1 . ILE A 1 52 ? 17.585 22.616 34.366 1.00 8.10 ? 52 ILE A CD1 1 +ATOM 412 N N . LYS A 1 53 ? 21.388 27.197 33.791 1.00 8.61 ? 53 LYS A N 1 +ATOM 413 C CA . LYS A 1 53 ? 22.049 28.115 32.868 1.00 9.66 ? 53 LYS A CA 1 +ATOM 414 C C . LYS A 1 53 ? 22.939 27.319 31.924 1.00 8.71 ? 53 LYS A C 1 +ATOM 415 O O . LYS A 1 53 ? 23.815 26.583 32.362 1.00 7.58 ? 53 LYS A O 1 +ATOM 416 C CB . LYS A 1 53 ? 22.909 29.120 33.611 1.00 10.60 ? 53 LYS A CB 1 +ATOM 417 C CG . LYS A 1 53 ? 23.580 30.135 32.688 1.00 14.21 ? 53 LYS A CG 1 +ATOM 418 C CD . LYS A 1 53 ? 24.496 31.006 33.505 1.00 20.27 ? 53 LYS A CD 1 +ATOM 419 C CE . LYS A 1 53 ? 24.831 32.319 32.828 1.00 26.91 ? 53 LYS A CE 1 +ATOM 420 N NZ . LYS A 1 53 ? 25.878 33.009 33.659 1.00 29.12 ? 53 LYS A NZ 1 +ATOM 421 N N . THR A 1 54 ? 22.686 27.445 30.625 1.00 8.49 ? 54 THR A N 1 +ATOM 422 C CA . THR A 1 54 ? 23.478 26.747 29.628 1.00 7.98 ? 54 THR A CA 1 +ATOM 423 C C . THR A 1 54 ? 24.118 27.820 28.764 1.00 8.23 ? 54 THR A C 1 +ATOM 424 O O . THR A 1 54 ? 23.433 28.584 28.087 1.00 8.40 ? 54 THR A O 1 +ATOM 425 C CB . THR A 1 54 ? 22.621 25.817 28.789 1.00 8.33 ? 54 THR A CB 1 +ATOM 426 O OG1 . THR A 1 54 ? 21.896 24.946 29.660 1.00 9.95 ? 54 THR A OG1 1 +ATOM 427 C CG2 . THR A 1 54 ? 23.505 24.976 27.873 1.00 4.95 ? 54 THR A CG2 1 +ATOM 428 N N . SER A 1 55 ? 25.444 27.840 28.758 1.00 8.75 ? 55 SER A N 1 +ATOM 429 C CA . SER A 1 55 ? 26.171 28.865 28.047 1.00 10.50 ? 55 SER A CA 1 +ATOM 430 C C . SER A 1 55 ? 27.116 28.382 26.950 1.00 9.24 ? 55 SER A C 1 +ATOM 431 O O . SER A 1 55 ? 27.802 27.370 27.101 1.00 8.98 ? 55 SER A O 1 +ATOM 432 C CB . SER A 1 55 ? 26.934 29.694 29.082 1.00 13.09 ? 55 SER A CB 1 +ATOM 433 O OG . SER A 1 55 ? 27.781 30.646 28.473 1.00 23.11 ? 55 SER A OG 1 +ATOM 434 N N . THR A 1 56 ? 27.091 29.094 25.825 1.00 8.86 ? 56 THR A N 1 +ATOM 435 C CA . THR A 1 56 ? 27.978 28.831 24.684 1.00 8.05 ? 56 THR A CA 1 +ATOM 436 C C . THR A 1 56 ? 28.393 30.215 24.138 1.00 8.09 ? 56 THR A C 1 +ATOM 437 O O . THR A 1 56 ? 27.834 31.237 24.525 1.00 7.17 ? 56 THR A O 1 +ATOM 438 C CB . THR A 1 56 ? 27.296 28.024 23.534 1.00 6.70 ? 56 THR A CB 1 +ATOM 439 O OG1 . THR A 1 56 ? 26.294 28.829 22.909 1.00 9.76 ? 56 THR A OG1 1 +ATOM 440 C CG2 . THR A 1 56 ? 26.653 26.751 24.049 1.00 7.76 ? 56 THR A CG2 1 +ATOM 441 N N . THR A 1 57 ? 29.381 30.242 23.249 1.00 9.17 ? 57 THR A N 1 +ATOM 442 C CA . THR A 1 57 ? 29.871 31.485 22.644 1.00 8.49 ? 57 THR A CA 1 +ATOM 443 C C . THR A 1 57 ? 28.820 32.222 21.802 1.00 7.50 ? 57 THR A C 1 +ATOM 444 O O . THR A 1 57 ? 28.952 33.412 21.565 1.00 9.40 ? 57 THR A O 1 +ATOM 445 C CB . THR A 1 57 ? 31.091 31.205 21.716 1.00 9.12 ? 57 THR A CB 1 +ATOM 446 O OG1 . THR A 1 57 ? 30.758 30.171 20.786 1.00 9.41 ? 57 THR A OG1 1 +ATOM 447 C CG2 . THR A 1 57 ? 32.297 30.775 22.516 1.00 11.48 ? 57 THR A CG2 1 +ATOM 448 N N . VAL A 1 58 ? 27.786 31.510 21.356 1.00 8.04 ? 58 VAL A N 1 +ATOM 449 C CA . VAL A 1 58 ? 26.733 32.090 20.500 1.00 9.09 ? 58 VAL A CA 1 +ATOM 450 C C . VAL A 1 58 ? 25.328 32.224 21.102 1.00 8.67 ? 58 VAL A C 1 +ATOM 451 O O . VAL A 1 58 ? 24.466 32.892 20.531 1.00 6.97 ? 58 VAL A O 1 +ATOM 452 C CB . VAL A 1 58 ? 26.602 31.287 19.155 1.00 9.96 ? 58 VAL A CB 1 +ATOM 453 C CG1 . VAL A 1 58 ? 27.976 31.161 18.454 1.00 11.08 ? 58 VAL A CG1 1 +ATOM 454 C CG2 . VAL A 1 58 ? 26.010 29.890 19.404 1.00 9.41 ? 58 VAL A CG2 1 +ATOM 455 N N . ARG A 1 59 ? 25.100 31.620 22.266 1.00 8.88 ? 59 ARG A N 1 +ATOM 456 C CA . ARG A 1 59 ? 23.783 31.655 22.882 1.00 9.95 ? 59 ARG A CA 1 +ATOM 457 C C . ARG A 1 59 ? 23.843 31.140 24.303 1.00 10.14 ? 59 ARG A C 1 +ATOM 458 O O . ARG A 1 59 ? 24.440 30.108 24.556 1.00 10.10 ? 59 ARG A O 1 +ATOM 459 C CB . ARG A 1 59 ? 22.837 30.751 22.074 1.00 13.11 ? 59 ARG A CB 1 +ATOM 460 C CG . ARG A 1 59 ? 21.417 30.569 22.623 1.00 16.80 ? 59 ARG A CG 1 +ATOM 461 C CD . ARG A 1 59 ? 20.521 29.961 21.535 1.00 18.74 ? 59 ARG A CD 1 +ATOM 462 N NE . ARG A 1 59 ? 19.250 29.440 22.032 1.00 20.63 ? 59 ARG A NE 1 +ATOM 463 C CZ . ARG A 1 59 ? 18.147 30.165 22.193 1.00 22.94 ? 59 ARG A CZ 1 +ATOM 464 N NH1 . ARG A 1 59 ? 18.138 31.462 21.894 1.00 22.55 ? 59 ARG A NH1 1 +ATOM 465 N NH2 . ARG A 1 59 ? 17.051 29.594 22.686 1.00 23.68 ? 59 ARG A NH2 1 +ATOM 466 N N . THR A 1 60 ? 23.183 31.849 25.211 1.00 11.23 ? 60 THR A N 1 +ATOM 467 C CA . THR A 1 60 ? 23.120 31.458 26.611 1.00 11.84 ? 60 THR A CA 1 +ATOM 468 C C . THR A 1 60 ? 21.650 31.500 27.005 1.00 11.73 ? 60 THR A C 1 +ATOM 469 O O . THR A 1 60 ? 20.934 32.423 26.620 1.00 13.69 ? 60 THR A O 1 +ATOM 470 C CB . THR A 1 60 ? 23.916 32.451 27.519 1.00 10.13 ? 60 THR A CB 1 +ATOM 471 O OG1 . THR A 1 60 ? 25.320 32.302 27.276 1.00 10.55 ? 60 THR A OG1 1 +ATOM 472 C CG2 . THR A 1 60 ? 23.632 32.181 29.003 1.00 11.01 ? 60 THR A CG2 1 +ATOM 473 N N . THR A 1 61 ? 21.183 30.470 27.706 1.00 11.78 ? 61 THR A N 1 +ATOM 474 C CA . THR A 1 61 ? 19.797 30.413 28.175 1.00 11.54 ? 61 THR A CA 1 +ATOM 475 C C . THR A 1 61 ? 19.831 30.214 29.686 1.00 10.88 ? 61 THR A C 1 +ATOM 476 O O . THR A 1 61 ? 20.734 29.570 30.205 1.00 9.63 ? 61 THR A O 1 +ATOM 477 C CB . THR A 1 61 ? 18.965 29.229 27.539 1.00 12.65 ? 61 THR A CB 1 +ATOM 478 O OG1 . THR A 1 61 ? 19.563 27.976 27.874 1.00 14.13 ? 61 THR A OG1 1 +ATOM 479 C CG2 . THR A 1 61 ? 18.889 29.336 26.012 1.00 14.15 ? 61 THR A CG2 1 +ATOM 480 N N . GLU A 1 62 ? 18.878 30.828 30.382 1.00 12.14 ? 62 GLU A N 1 +ATOM 481 C CA . GLU A 1 62 ? 18.749 30.698 31.833 1.00 12.88 ? 62 GLU A CA 1 +ATOM 482 C C . GLU A 1 62 ? 17.283 30.444 32.100 1.00 12.21 ? 62 GLU A C 1 +ATOM 483 O O . GLU A 1 62 ? 16.450 31.270 31.745 1.00 13.95 ? 62 GLU A O 1 +ATOM 484 C CB . GLU A 1 62 ? 19.151 31.990 32.538 1.00 16.15 ? 62 GLU A CB 1 +ATOM 485 C CG . GLU A 1 62 ? 20.585 32.344 32.326 1.00 23.65 ? 62 GLU A CG 1 +ATOM 486 C CD . GLU A 1 62 ? 20.961 33.649 32.979 1.00 29.90 ? 62 GLU A CD 1 +ATOM 487 O OE1 . GLU A 1 62 ? 20.969 33.703 34.229 1.00 31.84 ? 62 GLU A OE1 1 +ATOM 488 O OE2 . GLU A 1 62 ? 21.258 34.616 32.236 1.00 33.89 ? 62 GLU A OE2 1 +ATOM 489 N N . ILE A 1 63 ? 16.943 29.292 32.657 1.00 10.43 ? 63 ILE A N 1 +ATOM 490 C CA . ILE A 1 63 ? 15.548 29.021 32.946 1.00 11.02 ? 63 ILE A CA 1 +ATOM 491 C C . ILE A 1 63 ? 15.352 28.816 34.446 1.00 11.60 ? 63 ILE A C 1 +ATOM 492 O O . ILE A 1 63 ? 16.286 28.434 35.144 1.00 9.20 ? 63 ILE A O 1 +ATOM 493 C CB . ILE A 1 63 ? 14.976 27.816 32.125 1.00 11.28 ? 63 ILE A CB 1 +ATOM 494 C CG1 . ILE A 1 63 ? 15.717 26.519 32.431 1.00 10.60 ? 63 ILE A CG1 1 +ATOM 495 C CG2 . ILE A 1 63 ? 15.020 28.129 30.638 1.00 11.62 ? 63 ILE A CG2 1 +ATOM 496 C CD1 . ILE A 1 63 ? 15.126 25.293 31.720 1.00 13.40 ? 63 ILE A CD1 1 +ATOM 497 N N . ASN A 1 64 ? 14.184 29.219 34.933 1.00 12.13 ? 64 ASN A N 1 +ATOM 498 C CA . ASN A 1 64 ? 13.824 29.083 36.343 1.00 14.79 ? 64 ASN A CA 1 +ATOM 499 C C . ASN A 1 64 ? 12.451 28.441 36.375 1.00 13.29 ? 64 ASN A C 1 +ATOM 500 O O . ASN A 1 64 ? 11.490 28.976 35.802 1.00 13.29 ? 64 ASN A O 1 +ATOM 501 C CB . ASN A 1 64 ? 13.732 30.450 37.054 1.00 16.87 ? 64 ASN A CB 1 +ATOM 502 C CG . ASN A 1 64 ? 15.079 31.089 37.279 1.00 20.91 ? 64 ASN A CG 1 +ATOM 503 O OD1 . ASN A 1 64 ? 15.775 30.764 38.238 1.00 22.91 ? 64 ASN A OD1 1 +ATOM 504 N ND2 . ASN A 1 64 ? 15.459 32.007 36.393 1.00 22.20 ? 64 ASN A ND2 1 +ATOM 505 N N . PHE A 1 65 ? 12.347 27.301 37.044 1.00 12.90 ? 65 PHE A N 1 +ATOM 506 C CA . PHE A 1 65 ? 11.058 26.641 37.132 1.00 12.63 ? 65 PHE A CA 1 +ATOM 507 C C . PHE A 1 65 ? 10.858 25.841 38.410 1.00 13.07 ? 65 PHE A C 1 +ATOM 508 O O . PHE A 1 65 ? 11.811 25.531 39.121 1.00 12.50 ? 65 PHE A O 1 +ATOM 509 C CB . PHE A 1 65 ? 10.829 25.731 35.922 1.00 11.31 ? 65 PHE A CB 1 +ATOM 510 C CG . PHE A 1 65 ? 11.794 24.586 35.825 1.00 12.32 ? 65 PHE A CG 1 +ATOM 511 C CD1 . PHE A 1 65 ? 11.549 23.386 36.494 1.00 10.31 ? 65 PHE A CD1 1 +ATOM 512 C CD2 . PHE A 1 65 ? 12.947 24.706 35.070 1.00 11.23 ? 65 PHE A CD2 1 +ATOM 513 C CE1 . PHE A 1 65 ? 12.441 22.329 36.413 1.00 11.00 ? 65 PHE A CE1 1 +ATOM 514 C CE2 . PHE A 1 65 ? 13.847 23.645 34.984 1.00 11.69 ? 65 PHE A CE2 1 +ATOM 515 C CZ . PHE A 1 65 ? 13.593 22.461 35.655 1.00 12.20 ? 65 PHE A CZ 1 +ATOM 516 N N . LYS A 1 66 ? 9.599 25.560 38.713 1.00 13.15 ? 66 LYS A N 1 +ATOM 517 C CA . LYS A 1 66 ? 9.251 24.735 39.849 1.00 13.41 ? 66 LYS A CA 1 +ATOM 518 C C . LYS A 1 66 ? 8.555 23.552 39.178 1.00 12.17 ? 66 LYS A C 1 +ATOM 519 O O . LYS A 1 66 ? 7.763 23.747 38.251 1.00 12.93 ? 66 LYS A O 1 +ATOM 520 C CB . LYS A 1 66 ? 8.313 25.498 40.800 1.00 16.68 ? 66 LYS A CB 1 +ATOM 521 C CG . LYS A 1 66 ? 7.722 24.639 41.907 1.00 24.60 ? 66 LYS A CG 1 +ATOM 522 C CD . LYS A 1 66 ? 7.391 25.453 43.165 1.00 28.53 ? 66 LYS A CD 1 +ATOM 523 C CE . LYS A 1 66 ? 6.664 24.585 44.213 1.00 32.17 ? 66 LYS A CE 1 +ATOM 524 N NZ . LYS A 1 66 ? 7.393 23.332 44.604 1.00 32.54 ? 66 LYS A NZ 1 +ATOM 525 N N . VAL A 1 67 ? 8.918 22.329 39.562 1.00 11.82 ? 67 VAL A N 1 +ATOM 526 C CA . VAL A 1 67 ? 8.295 21.141 38.975 1.00 10.93 ? 67 VAL A CA 1 +ATOM 527 C C . VAL A 1 67 ? 6.783 21.174 39.226 1.00 11.97 ? 67 VAL A C 1 +ATOM 528 O O . VAL A 1 67 ? 6.343 21.480 40.342 1.00 13.54 ? 67 VAL A O 1 +ATOM 529 C CB . VAL A 1 67 ? 8.908 19.827 39.541 1.00 10.09 ? 67 VAL A CB 1 +ATOM 530 C CG1 . VAL A 1 67 ? 8.271 18.617 38.883 1.00 10.96 ? 67 VAL A CG1 1 +ATOM 531 C CG2 . VAL A 1 67 ? 10.410 19.808 39.320 1.00 10.21 ? 67 VAL A CG2 1 +ATOM 532 N N . GLY A 1 68 ? 6.006 20.965 38.160 1.00 9.80 ? 68 GLY A N 1 +ATOM 533 C CA . GLY A 1 68 ? 4.557 20.962 38.265 1.00 9.33 ? 68 GLY A CA 1 +ATOM 534 C C . GLY A 1 68 ? 3.887 22.298 38.031 1.00 10.60 ? 68 GLY A C 1 +ATOM 535 O O . GLY A 1 68 ? 2.653 22.389 38.039 1.00 11.93 ? 68 GLY A O 1 +ATOM 536 N N . GLU A 1 69 ? 4.688 23.337 37.809 1.00 11.12 ? 69 GLU A N 1 +ATOM 537 C CA . GLU A 1 69 ? 4.165 24.682 37.553 1.00 12.64 ? 69 GLU A CA 1 +ATOM 538 C C . GLU A 1 69 ? 4.604 25.185 36.184 1.00 13.09 ? 69 GLU A C 1 +ATOM 539 O O . GLU A 1 69 ? 5.774 25.107 35.820 1.00 12.17 ? 69 GLU A O 1 +ATOM 540 C CB . GLU A 1 69 ? 4.578 25.642 38.668 1.00 12.20 ? 69 GLU A CB 1 +ATOM 541 C CG . GLU A 1 69 ? 3.857 25.282 39.964 1.00 17.44 ? 69 GLU A CG 1 +ATOM 542 C CD . GLU A 1 69 ? 4.116 26.211 41.138 1.00 21.02 ? 69 GLU A CD 1 +ATOM 543 O OE1 . GLU A 1 69 ? 4.496 27.384 40.945 1.00 21.43 ? 69 GLU A OE1 1 +ATOM 544 O OE2 . GLU A 1 69 ? 3.902 25.753 42.282 1.00 23.44 ? 69 GLU A OE2 1 +ATOM 545 N N . GLU A 1 70 ? 3.633 25.622 35.397 1.00 14.53 ? 70 GLU A N 1 +ATOM 546 C CA . GLU A 1 70 ? 3.912 26.102 34.059 1.00 15.80 ? 70 GLU A CA 1 +ATOM 547 C C . GLU A 1 70 ? 4.816 27.329 34.007 1.00 13.72 ? 70 GLU A C 1 +ATOM 548 O O . GLU A 1 70 ? 4.761 28.208 34.863 1.00 13.66 ? 70 GLU A O 1 +ATOM 549 C CB . GLU A 1 70 ? 2.606 26.359 33.320 1.00 19.99 ? 70 GLU A CB 1 +ATOM 550 C CG . GLU A 1 70 ? 2.814 26.634 31.851 1.00 28.23 ? 70 GLU A CG 1 +ATOM 551 C CD . GLU A 1 70 ? 1.518 26.678 31.097 1.00 32.73 ? 70 GLU A CD 1 +ATOM 552 O OE1 . GLU A 1 70 ? 0.975 25.589 30.789 1.00 35.76 ? 70 GLU A OE1 1 +ATOM 553 O OE2 . GLU A 1 70 ? 1.045 27.802 30.823 1.00 35.75 ? 70 GLU A OE2 1 +ATOM 554 N N . PHE A 1 71 ? 5.713 27.340 33.028 1.00 12.80 ? 71 PHE A N 1 +ATOM 555 C CA . PHE A 1 71 ? 6.638 28.448 32.837 1.00 12.36 ? 71 PHE A CA 1 +ATOM 556 C C . PHE A 1 71 ? 6.856 28.678 31.350 1.00 12.97 ? 71 PHE A C 1 +ATOM 557 O O . PHE A 1 71 ? 6.382 27.917 30.516 1.00 12.54 ? 71 PHE A O 1 +ATOM 558 C CB . PHE A 1 71 ? 7.975 28.243 33.589 1.00 10.02 ? 71 PHE A CB 1 +ATOM 559 C CG . PHE A 1 71 ? 8.851 27.148 33.033 1.00 10.48 ? 71 PHE A CG 1 +ATOM 560 C CD1 . PHE A 1 71 ? 8.549 25.815 33.256 1.00 9.95 ? 71 PHE A CD1 1 +ATOM 561 C CD2 . PHE A 1 71 ? 10.006 27.459 32.331 1.00 9.29 ? 71 PHE A CD2 1 +ATOM 562 C CE1 . PHE A 1 71 ? 9.380 24.811 32.793 1.00 9.74 ? 71 PHE A CE1 1 +ATOM 563 C CE2 . PHE A 1 71 ? 10.832 26.464 31.868 1.00 9.51 ? 71 PHE A CE2 1 +ATOM 564 C CZ . PHE A 1 71 ? 10.518 25.136 32.102 1.00 8.47 ? 71 PHE A CZ 1 +ATOM 565 N N . GLU A 1 72 ? 7.581 29.733 31.028 1.00 15.04 ? 72 GLU A N 1 +ATOM 566 C CA . GLU A 1 72 ? 7.826 30.063 29.644 1.00 17.19 ? 72 GLU A CA 1 +ATOM 567 C C . GLU A 1 72 ? 9.323 30.036 29.357 1.00 15.53 ? 72 GLU A C 1 +ATOM 568 O O . GLU A 1 72 ? 10.130 30.511 30.158 1.00 16.16 ? 72 GLU A O 1 +ATOM 569 C CB . GLU A 1 72 ? 7.248 31.448 29.379 1.00 22.03 ? 72 GLU A CB 1 +ATOM 570 C CG . GLU A 1 72 ? 6.700 31.658 28.002 1.00 30.80 ? 72 GLU A CG 1 +ATOM 571 C CD . GLU A 1 72 ? 6.157 33.060 27.827 1.00 34.75 ? 72 GLU A CD 1 +ATOM 572 O OE1 . GLU A 1 72 ? 5.014 33.309 28.276 1.00 35.88 ? 72 GLU A OE1 1 +ATOM 573 O OE2 . GLU A 1 72 ? 6.885 33.912 27.255 1.00 38.91 ? 72 GLU A OE2 1 +ATOM 574 N N . GLU A 1 73 ? 9.691 29.378 28.263 1.00 13.46 ? 73 GLU A N 1 +ATOM 575 C CA . GLU A 1 73 ? 11.088 29.302 27.836 1.00 13.89 ? 73 GLU A CA 1 +ATOM 576 C C . GLU A 1 73 ? 11.083 29.318 26.301 1.00 13.70 ? 73 GLU A C 1 +ATOM 577 O O . GLU A 1 73 ? 10.159 29.859 25.690 1.00 13.63 ? 73 GLU A O 1 +ATOM 578 C CB . GLU A 1 73 ? 11.780 28.032 28.379 1.00 12.63 ? 73 GLU A CB 1 +ATOM 579 C CG . GLU A 1 73 ? 11.145 26.706 27.986 1.00 10.55 ? 73 GLU A CG 1 +ATOM 580 C CD . GLU A 1 73 ? 11.997 25.499 28.366 1.00 8.94 ? 73 GLU A CD 1 +ATOM 581 O OE1 . GLU A 1 73 ? 13.191 25.650 28.642 1.00 12.29 ? 73 GLU A OE1 1 +ATOM 582 O OE2 . GLU A 1 73 ? 11.485 24.374 28.363 1.00 10.37 ? 73 GLU A OE2 1 +ATOM 583 N N . GLN A 1 74 ? 12.115 28.751 25.685 1.00 13.09 ? 74 GLN A N 1 +ATOM 584 C CA . GLN A 1 74 ? 12.187 28.691 24.239 1.00 13.16 ? 74 GLN A CA 1 +ATOM 585 C C . GLN A 1 74 ? 12.618 27.315 23.806 1.00 12.86 ? 74 GLN A C 1 +ATOM 586 O O . GLN A 1 74 ? 13.290 26.596 24.552 1.00 13.17 ? 74 GLN A O 1 +ATOM 587 C CB . GLN A 1 74 ? 13.218 29.685 23.706 1.00 15.91 ? 74 GLN A CB 1 +ATOM 588 C CG . GLN A 1 74 ? 12.803 31.133 23.779 1.00 19.68 ? 74 GLN A CG 1 +ATOM 589 C CD . GLN A 1 74 ? 13.827 32.066 23.159 1.00 21.00 ? 74 GLN A CD 1 +ATOM 590 O OE1 . GLN A 1 74 ? 15.010 31.730 23.024 1.00 22.37 ? 74 GLN A OE1 1 +ATOM 591 N NE2 . GLN A 1 74 ? 13.373 33.247 22.774 1.00 24.07 ? 74 GLN A NE2 1 +ATOM 592 N N . THR A 1 75 ? 12.229 26.935 22.600 1.00 10.98 ? 75 THR A N 1 +ATOM 593 C CA . THR A 1 75 ? 12.664 25.656 22.056 1.00 11.83 ? 75 THR A CA 1 +ATOM 594 C C . THR A 1 75 ? 14.162 25.828 21.729 1.00 11.24 ? 75 THR A C 1 +ATOM 595 O O . THR A 1 75 ? 14.681 26.951 21.764 1.00 9.95 ? 75 THR A O 1 +ATOM 596 C CB . THR A 1 75 ? 11.895 25.325 20.757 1.00 11.93 ? 75 THR A CB 1 +ATOM 597 O OG1 . THR A 1 75 ? 12.123 26.366 19.795 1.00 13.31 ? 75 THR A OG1 1 +ATOM 598 C CG2 . THR A 1 75 ? 10.396 25.202 21.042 1.00 13.29 ? 75 THR A CG2 1 +ATOM 599 N N . VAL A 1 76 ? 14.841 24.731 21.377 1.00 13.77 ? 76 VAL A N 1 +ATOM 600 C CA . VAL A 1 76 ? 16.278 24.762 21.049 1.00 14.39 ? 76 VAL A CA 1 +ATOM 601 C C . VAL A 1 76 ? 16.612 25.734 19.914 1.00 12.97 ? 76 VAL A C 1 +ATOM 602 O O . VAL A 1 76 ? 17.639 26.407 19.956 1.00 13.75 ? 76 VAL A O 1 +ATOM 603 C CB . VAL A 1 76 ? 16.827 23.351 20.680 1.00 15.44 ? 76 VAL A CB 1 +ATOM 604 C CG1 . VAL A 1 76 ? 18.332 23.314 20.844 1.00 17.74 ? 76 VAL A CG1 1 +ATOM 605 C CG2 . VAL A 1 76 ? 16.218 22.293 21.548 1.00 19.99 ? 76 VAL A CG2 1 +ATOM 606 N N . ASP A 1 77 ? 15.730 25.824 18.921 1.00 13.67 ? 77 ASP A N 1 +ATOM 607 C CA . ASP A 1 77 ? 15.933 26.727 17.789 1.00 14.47 ? 77 ASP A CA 1 +ATOM 608 C C . ASP A 1 77 ? 15.486 28.172 18.061 1.00 15.23 ? 77 ASP A C 1 +ATOM 609 O O . ASP A 1 77 ? 15.461 29.002 17.153 1.00 14.90 ? 77 ASP A O 1 +ATOM 610 C CB . ASP A 1 77 ? 15.301 26.158 16.503 1.00 15.63 ? 77 ASP A CB 1 +ATOM 611 C CG . ASP A 1 77 ? 13.790 26.007 16.585 1.00 15.92 ? 77 ASP A CG 1 +ATOM 612 O OD1 . ASP A 1 77 ? 13.260 25.470 17.586 1.00 14.64 ? 77 ASP A OD1 1 +ATOM 613 O OD2 . ASP A 1 77 ? 13.123 26.409 15.613 1.00 17.79 ? 77 ASP A OD2 1 +ATOM 614 N N . GLY A 1 78 ? 15.095 28.445 19.312 1.00 15.17 ? 78 GLY A N 1 +ATOM 615 C CA . GLY A 1 78 ? 14.709 29.790 19.726 1.00 15.90 ? 78 GLY A CA 1 +ATOM 616 C C . GLY A 1 78 ? 13.268 30.281 19.701 1.00 16.89 ? 78 GLY A C 1 +ATOM 617 O O . GLY A 1 78 ? 13.038 31.489 19.790 1.00 19.37 ? 78 GLY A O 1 +ATOM 618 N N . ARG A 1 79 ? 12.292 29.389 19.620 1.00 16.76 ? 79 ARG A N 1 +ATOM 619 C CA . ARG A 1 79 ? 10.896 29.822 19.587 1.00 18.08 ? 79 ARG A CA 1 +ATOM 620 C C . ARG A 1 79 ? 10.229 29.768 20.961 1.00 16.55 ? 79 ARG A C 1 +ATOM 621 O O . ARG A 1 79 ? 10.379 28.787 21.680 1.00 16.57 ? 79 ARG A O 1 +ATOM 622 C CB . ARG A 1 79 ? 10.112 28.961 18.604 1.00 20.74 ? 79 ARG A CB 1 +ATOM 623 C CG . ARG A 1 79 ? 10.667 28.997 17.194 1.00 25.89 ? 79 ARG A CG 1 +ATOM 624 C CD . ARG A 1 79 ? 9.986 27.976 16.310 1.00 29.77 ? 79 ARG A CD 1 +ATOM 625 N NE . ARG A 1 79 ? 10.144 26.626 16.842 1.00 34.52 ? 79 ARG A NE 1 +ATOM 626 C CZ . ARG A 1 79 ? 10.128 25.516 16.109 1.00 35.90 ? 79 ARG A CZ 1 +ATOM 627 N NH1 . ARG A 1 79 ? 9.971 25.580 14.789 1.00 37.70 ? 79 ARG A NH1 1 +ATOM 628 N NH2 . ARG A 1 79 ? 10.266 24.337 16.702 1.00 35.58 ? 79 ARG A NH2 1 +ATOM 629 N N . PRO A 1 80 ? 9.501 30.830 21.352 1.00 15.98 ? 80 PRO A N 1 +ATOM 630 C CA . PRO A 1 80 ? 8.819 30.867 22.651 1.00 15.47 ? 80 PRO A CA 1 +ATOM 631 C C . PRO A 1 80 ? 7.825 29.725 22.833 1.00 14.23 ? 80 PRO A C 1 +ATOM 632 O O . PRO A 1 80 ? 7.058 29.393 21.926 1.00 14.56 ? 80 PRO A O 1 +ATOM 633 C CB . PRO A 1 80 ? 8.100 32.220 22.628 1.00 15.48 ? 80 PRO A CB 1 +ATOM 634 C CG . PRO A 1 80 ? 9.010 33.057 21.846 1.00 18.18 ? 80 PRO A CG 1 +ATOM 635 C CD . PRO A 1 80 ? 9.418 32.145 20.696 1.00 17.08 ? 80 PRO A CD 1 +ATOM 636 N N . CYS A 1 81 ? 7.817 29.148 24.028 1.00 13.52 ? 81 CYS A N 1 +ATOM 637 C CA . CYS A 1 81 ? 6.914 28.055 24.331 1.00 12.41 ? 81 CYS A CA 1 +ATOM 638 C C . CYS A 1 81 ? 6.548 28.054 25.811 1.00 12.52 ? 81 CYS A C 1 +ATOM 639 O O . CYS A 1 81 ? 7.202 28.718 26.624 1.00 11.74 ? 81 CYS A O 1 +ATOM 640 C CB . CYS A 1 81 ? 7.563 26.705 23.950 1.00 11.59 ? 81 CYS A CB 1 +ATOM 641 S SG . CYS A 1 81 ? 9.063 26.255 24.894 1.00 12.86 ? 81 CYS A SG 1 +ATOM 642 N N . LYS A 1 82 ? 5.448 27.379 26.121 1.00 13.86 ? 82 LYS A N 1 +ATOM 643 C CA . LYS A 1 82 ? 4.988 27.197 27.492 1.00 14.38 ? 82 LYS A CA 1 +ATOM 644 C C . LYS A 1 82 ? 5.436 25.779 27.839 1.00 13.51 ? 82 LYS A C 1 +ATOM 645 O O . LYS A 1 82 ? 5.227 24.842 27.063 1.00 12.69 ? 82 LYS A O 1 +ATOM 646 C CB . LYS A 1 82 ? 3.473 27.299 27.589 1.00 18.36 ? 82 LYS A CB 1 +ATOM 647 C CG . LYS A 1 82 ? 2.940 28.716 27.584 1.00 26.02 ? 82 LYS A CG 1 +ATOM 648 C CD . LYS A 1 82 ? 3.353 29.506 28.826 1.00 31.13 ? 82 LYS A CD 1 +ATOM 649 C CE . LYS A 1 82 ? 2.686 30.894 28.832 1.00 35.39 ? 82 LYS A CE 1 +ATOM 650 N NZ . LYS A 1 82 ? 2.868 31.652 30.120 1.00 37.63 ? 82 LYS A NZ 1 +ATOM 651 N N . SER A 1 83 ? 6.110 25.638 28.974 1.00 11.15 ? 83 SER A N 1 +ATOM 652 C CA . SER A 1 83 ? 6.624 24.352 29.397 1.00 10.10 ? 83 SER A CA 1 +ATOM 653 C C . SER A 1 83 ? 6.083 23.931 30.752 1.00 11.16 ? 83 SER A C 1 +ATOM 654 O O . SER A 1 83 ? 5.721 24.769 31.575 1.00 10.21 ? 83 SER A O 1 +ATOM 655 C CB . SER A 1 83 ? 8.149 24.418 29.446 1.00 10.30 ? 83 SER A CB 1 +ATOM 656 O OG . SER A 1 83 ? 8.686 24.518 28.132 1.00 11.50 ? 83 SER A OG 1 +ATOM 657 N N . LEU A 1 84 ? 6.028 22.620 30.954 1.00 11.17 ? 84 LEU A N 1 +ATOM 658 C CA . LEU A 1 84 ? 5.557 22.016 32.192 1.00 11.84 ? 84 LEU A CA 1 +ATOM 659 C C . LEU A 1 84 ? 6.427 20.793 32.470 1.00 10.42 ? 84 LEU A C 1 +ATOM 660 O O . LEU A 1 84 ? 6.444 19.846 31.684 1.00 11.20 ? 84 LEU A O 1 +ATOM 661 C CB . LEU A 1 84 ? 4.091 21.576 32.067 1.00 13.44 ? 84 LEU A CB 1 +ATOM 662 C CG . LEU A 1 84 ? 3.552 20.784 33.270 1.00 15.74 ? 84 LEU A CG 1 +ATOM 663 C CD1 . LEU A 1 84 ? 3.515 21.683 34.484 1.00 16.96 ? 84 LEU A CD1 1 +ATOM 664 C CD2 . LEU A 1 84 ? 2.178 20.231 32.982 1.00 18.76 ? 84 LEU A CD2 1 +ATOM 665 N N . VAL A 1 85 ? 7.146 20.828 33.589 1.00 9.60 ? 85 VAL A N 1 +ATOM 666 C CA . VAL A 1 85 ? 8.028 19.738 34.006 1.00 9.50 ? 85 VAL A CA 1 +ATOM 667 C C . VAL A 1 85 ? 7.344 18.878 35.082 1.00 9.74 ? 85 VAL A C 1 +ATOM 668 O O . VAL A 1 85 ? 6.680 19.404 35.985 1.00 9.28 ? 85 VAL A O 1 +ATOM 669 C CB . VAL A 1 85 ? 9.384 20.291 34.598 1.00 8.89 ? 85 VAL A CB 1 +ATOM 670 C CG1 . VAL A 1 85 ? 10.327 19.140 34.970 1.00 8.20 ? 85 VAL A CG1 1 +ATOM 671 C CG2 . VAL A 1 85 ? 10.062 21.227 33.612 1.00 8.48 ? 85 VAL A CG2 1 +ATOM 672 N N . LYS A 1 86 ? 7.504 17.563 34.971 1.00 9.96 ? 86 LYS A N 1 +ATOM 673 C CA . LYS A 1 86 ? 6.946 16.621 35.945 1.00 11.92 ? 86 LYS A CA 1 +ATOM 674 C C . LYS A 1 86 ? 8.003 15.558 36.247 1.00 11.88 ? 86 LYS A C 1 +ATOM 675 O O . LYS A 1 86 ? 8.917 15.340 35.453 1.00 11.00 ? 86 LYS A O 1 +ATOM 676 C CB . LYS A 1 86 ? 5.700 15.911 35.385 1.00 12.40 ? 86 LYS A CB 1 +ATOM 677 C CG . LYS A 1 86 ? 4.538 16.819 35.058 1.00 16.01 ? 86 LYS A CG 1 +ATOM 678 C CD . LYS A 1 86 ? 3.333 16.017 34.559 1.00 21.36 ? 86 LYS A CD 1 +ATOM 679 C CE . LYS A 1 86 ? 2.140 16.939 34.345 1.00 23.23 ? 86 LYS A CE 1 +ATOM 680 N NZ . LYS A 1 86 ? 0.919 16.212 33.929 1.00 28.41 ? 86 LYS A NZ 1 +ATOM 681 N N . TRP A 1 87 ? 7.868 14.889 37.386 1.00 10.75 ? 87 TRP A N 1 +ATOM 682 C CA . TRP A 1 87 ? 8.775 13.811 37.738 1.00 9.53 ? 87 TRP A CA 1 +ATOM 683 C C . TRP A 1 87 ? 8.238 12.559 37.052 1.00 9.89 ? 87 TRP A C 1 +ATOM 684 O O . TRP A 1 87 ? 7.144 12.107 37.370 1.00 11.80 ? 87 TRP A O 1 +ATOM 685 C CB . TRP A 1 87 ? 8.791 13.569 39.268 1.00 8.76 ? 87 TRP A CB 1 +ATOM 686 C CG . TRP A 1 87 ? 9.494 14.641 40.062 1.00 8.86 ? 87 TRP A CG 1 +ATOM 687 C CD1 . TRP A 1 87 ? 8.923 15.525 40.939 1.00 8.80 ? 87 TRP A CD1 1 +ATOM 688 C CD2 . TRP A 1 87 ? 10.889 14.990 39.992 1.00 9.42 ? 87 TRP A CD2 1 +ATOM 689 N NE1 . TRP A 1 87 ? 9.872 16.410 41.400 1.00 8.01 ? 87 TRP A NE1 1 +ATOM 690 C CE2 . TRP A 1 87 ? 11.086 16.103 40.835 1.00 10.85 ? 87 TRP A CE2 1 +ATOM 691 C CE3 . TRP A 1 87 ? 11.985 14.475 39.283 1.00 9.60 ? 87 TRP A CE3 1 +ATOM 692 C CZ2 . TRP A 1 87 ? 12.340 16.716 40.994 1.00 11.45 ? 87 TRP A CZ2 1 +ATOM 693 C CZ3 . TRP A 1 87 ? 13.230 15.084 39.438 1.00 10.72 ? 87 TRP A CZ3 1 +ATOM 694 C CH2 . TRP A 1 87 ? 13.395 16.192 40.289 1.00 11.78 ? 87 TRP A CH2 1 +ATOM 695 N N . GLU A 1 88 ? 8.954 12.040 36.064 1.00 9.93 ? 88 GLU A N 1 +ATOM 696 C CA . GLU A 1 88 ? 8.526 10.807 35.416 1.00 11.30 ? 88 GLU A CA 1 +ATOM 697 C C . GLU A 1 88 ? 8.826 9.726 36.448 1.00 11.75 ? 88 GLU A C 1 +ATOM 698 O O . GLU A 1 88 ? 8.068 8.784 36.623 1.00 12.78 ? 88 GLU A O 1 +ATOM 699 C CB . GLU A 1 88 ? 9.337 10.541 34.156 1.00 13.50 ? 88 GLU A CB 1 +ATOM 700 C CG . GLU A 1 88 ? 8.917 9.261 33.454 1.00 18.67 ? 88 GLU A CG 1 +ATOM 701 C CD . GLU A 1 88 ? 9.756 8.958 32.226 1.00 23.49 ? 88 GLU A CD 1 +ATOM 702 O OE1 . GLU A 1 88 ? 9.581 9.650 31.205 1.00 26.53 ? 88 GLU A OE1 1 +ATOM 703 O OE2 . GLU A 1 88 ? 10.587 8.025 32.276 1.00 26.54 ? 88 GLU A OE2 1 +ATOM 704 N N . SER A 1 89 ? 9.972 9.870 37.103 1.00 11.49 ? 89 SER A N 1 +ATOM 705 C CA . SER A 1 89 ? 10.402 8.954 38.158 1.00 11.10 ? 89 SER A CA 1 +ATOM 706 C C . SER A 1 89 ? 11.206 9.776 39.163 1.00 11.14 ? 89 SER A C 1 +ATOM 707 O O . SER A 1 89 ? 11.397 10.983 38.979 1.00 9.92 ? 89 SER A O 1 +ATOM 708 C CB . SER A 1 89 ? 11.221 7.778 37.604 1.00 12.43 ? 89 SER A CB 1 +ATOM 709 O OG . SER A 1 89 ? 12.396 8.215 36.947 1.00 14.39 ? 89 SER A OG 1 +ATOM 710 N N . GLU A 1 90 ? 11.674 9.130 40.227 1.00 10.17 ? 90 GLU A N 1 +ATOM 711 C CA . GLU A 1 90 ? 12.433 9.826 41.254 1.00 10.83 ? 90 GLU A CA 1 +ATOM 712 C C . GLU A 1 90 ? 13.657 10.629 40.772 1.00 9.86 ? 90 GLU A C 1 +ATOM 713 O O . GLU A 1 90 ? 13.932 11.715 41.289 1.00 10.30 ? 90 GLU A O 1 +ATOM 714 C CB . GLU A 1 90 ? 12.858 8.846 42.348 1.00 11.92 ? 90 GLU A CB 1 +ATOM 715 C CG . GLU A 1 90 ? 13.536 9.572 43.487 1.00 16.53 ? 90 GLU A CG 1 +ATOM 716 C CD . GLU A 1 90 ? 13.912 8.671 44.644 1.00 19.80 ? 90 GLU A CD 1 +ATOM 717 O OE1 . GLU A 1 90 ? 14.122 7.464 44.426 1.00 21.18 ? 90 GLU A OE1 1 +ATOM 718 O OE2 . GLU A 1 90 ? 14.012 9.187 45.774 1.00 22.91 ? 90 GLU A OE2 1 +ATOM 719 N N . ASN A 1 91 ? 14.376 10.102 39.783 1.00 8.79 ? 91 ASN A N 1 +ATOM 720 C CA . ASN A 1 91 ? 15.578 10.767 39.274 1.00 10.50 ? 91 ASN A CA 1 +ATOM 721 C C . ASN A 1 91 ? 15.455 11.289 37.855 1.00 9.69 ? 91 ASN A C 1 +ATOM 722 O O . ASN A 1 91 ? 16.467 11.627 37.246 1.00 7.10 ? 91 ASN A O 1 +ATOM 723 C CB . ASN A 1 91 ? 16.760 9.798 39.305 1.00 14.33 ? 91 ASN A CB 1 +ATOM 724 C CG . ASN A 1 91 ? 17.064 9.307 40.693 1.00 17.71 ? 91 ASN A CG 1 +ATOM 725 O OD1 . ASN A 1 91 ? 17.445 10.087 41.560 1.00 20.87 ? 91 ASN A OD1 1 +ATOM 726 N ND2 . ASN A 1 91 ? 16.855 8.016 40.928 1.00 19.39 ? 91 ASN A ND2 1 +ATOM 727 N N . LYS A 1 92 ? 14.230 11.387 37.352 1.00 8.60 ? 92 LYS A N 1 +ATOM 728 C CA . LYS A 1 92 ? 14.016 11.835 35.981 1.00 8.88 ? 92 LYS A CA 1 +ATOM 729 C C . LYS A 1 92 ? 12.861 12.812 35.807 1.00 8.61 ? 92 LYS A C 1 +ATOM 730 O O . LYS A 1 92 ? 11.721 12.511 36.168 1.00 8.95 ? 92 LYS A O 1 +ATOM 731 C CB . LYS A 1 92 ? 13.781 10.626 35.078 1.00 9.10 ? 92 LYS A CB 1 +ATOM 732 C CG . LYS A 1 92 ? 13.566 10.996 33.618 1.00 11.95 ? 92 LYS A CG 1 +ATOM 733 C CD . LYS A 1 92 ? 13.467 9.762 32.759 1.00 14.04 ? 92 LYS A CD 1 +ATOM 734 C CE . LYS A 1 92 ? 13.333 10.124 31.299 1.00 16.33 ? 92 LYS A CE 1 +ATOM 735 N NZ . LYS A 1 92 ? 13.129 8.884 30.506 1.00 17.37 ? 92 LYS A NZ 1 +ATOM 736 N N . MET A 1 93 ? 13.172 13.988 35.268 1.00 7.58 ? 93 MET A N 1 +ATOM 737 C CA . MET A 1 93 ? 12.159 14.985 34.995 1.00 8.21 ? 93 MET A CA 1 +ATOM 738 C C . MET A 1 93 ? 11.915 15.038 33.496 1.00 9.18 ? 93 MET A C 1 +ATOM 739 O O . MET A 1 93 ? 12.833 14.838 32.690 1.00 7.74 ? 93 MET A O 1 +ATOM 740 C CB . MET A 1 93 ? 12.565 16.359 35.523 1.00 9.68 ? 93 MET A CB 1 +ATOM 741 C CG . MET A 1 93 ? 13.826 16.925 34.937 1.00 13.16 ? 93 MET A CG 1 +ATOM 742 S SD . MET A 1 93 ? 14.238 18.543 35.628 1.00 17.49 ? 93 MET A SD 1 +ATOM 743 C CE . MET A 1 93 ? 15.009 18.106 37.076 1.00 18.53 ? 93 MET A CE 1 +ATOM 744 N N . VAL A 1 94 ? 10.658 15.239 33.128 1.00 9.48 ? 94 VAL A N 1 +ATOM 745 C CA . VAL A 1 94 ? 10.266 15.334 31.726 1.00 9.55 ? 94 VAL A CA 1 +ATOM 746 C C . VAL A 1 94 ? 9.516 16.639 31.528 1.00 10.10 ? 94 VAL A C 1 +ATOM 747 O O . VAL A 1 94 ? 8.683 17.024 32.364 1.00 9.47 ? 94 VAL A O 1 +ATOM 748 C CB . VAL A 1 94 ? 9.371 14.164 31.315 1.00 11.05 ? 94 VAL A CB 1 +ATOM 749 C CG1 . VAL A 1 94 ? 8.878 14.354 29.878 1.00 12.88 ? 94 VAL A CG1 1 +ATOM 750 C CG2 . VAL A 1 94 ? 10.147 12.866 31.420 1.00 14.00 ? 94 VAL A CG2 1 +ATOM 751 N N . CYS A 1 95 ? 9.802 17.312 30.413 1.00 9.49 ? 95 CYS A N 1 +ATOM 752 C CA . CYS A 1 95 ? 9.169 18.582 30.094 1.00 8.82 ? 95 CYS A CA 1 +ATOM 753 C C . CYS A 1 95 ? 8.431 18.559 28.758 1.00 11.70 ? 95 CYS A C 1 +ATOM 754 O O . CYS A 1 95 ? 9.014 18.215 27.723 1.00 12.29 ? 95 CYS A O 1 +ATOM 755 C CB . CYS A 1 95 ? 10.229 19.679 30.059 1.00 8.79 ? 95 CYS A CB 1 +ATOM 756 S SG . CYS A 1 95 ? 9.620 21.322 29.690 1.00 10.97 ? 95 CYS A SG 1 +ATOM 757 N N . GLU A 1 96 ? 7.149 18.902 28.791 1.00 10.87 ? 96 GLU A N 1 +ATOM 758 C CA . GLU A 1 96 ? 6.342 18.962 27.587 1.00 14.78 ? 96 GLU A CA 1 +ATOM 759 C C . GLU A 1 96 ? 6.267 20.439 27.182 1.00 13.83 ? 96 GLU A C 1 +ATOM 760 O O . GLU A 1 96 ? 6.044 21.311 28.030 1.00 12.79 ? 96 GLU A O 1 +ATOM 761 C CB . GLU A 1 96 ? 4.957 18.397 27.885 1.00 20.21 ? 96 GLU A CB 1 +ATOM 762 C CG . GLU A 1 96 ? 3.981 18.432 26.726 1.00 32.46 ? 96 GLU A CG 1 +ATOM 763 C CD . GLU A 1 96 ? 2.646 17.765 27.065 1.00 38.97 ? 96 GLU A CD 1 +ATOM 764 O OE1 . GLU A 1 96 ? 2.053 18.108 28.128 1.00 42.61 ? 96 GLU A OE1 1 +ATOM 765 O OE2 . GLU A 1 96 ? 2.201 16.892 26.271 1.00 42.17 ? 96 GLU A OE2 1 +ATOM 766 N N . GLN A 1 97 ? 6.513 20.725 25.903 1.00 13.39 ? 97 GLN A N 1 +ATOM 767 C CA . GLN A 1 97 ? 6.489 22.100 25.402 1.00 13.55 ? 97 GLN A CA 1 +ATOM 768 C C . GLN A 1 97 ? 5.357 22.334 24.400 1.00 15.88 ? 97 GLN A C 1 +ATOM 769 O O . GLN A 1 97 ? 5.013 21.455 23.591 1.00 16.25 ? 97 GLN A O 1 +ATOM 770 C CB . GLN A 1 97 ? 7.823 22.465 24.747 1.00 12.20 ? 97 GLN A CB 1 +ATOM 771 C CG . GLN A 1 97 ? 9.033 22.324 25.650 1.00 12.55 ? 97 GLN A CG 1 +ATOM 772 C CD . GLN A 1 97 ? 10.321 22.613 24.927 1.00 14.20 ? 97 GLN A CD 1 +ATOM 773 O OE1 . GLN A 1 97 ? 10.478 22.288 23.749 1.00 12.94 ? 97 GLN A OE1 1 +ATOM 774 N NE2 . GLN A 1 97 ? 11.260 23.235 25.627 1.00 14.75 ? 97 GLN A NE2 1 +ATOM 775 N N . LYS A 1 98 ? 4.801 23.541 24.450 1.00 17.30 ? 98 LYS A N 1 +ATOM 776 C CA . LYS A 1 98 ? 3.696 23.952 23.582 1.00 19.78 ? 98 LYS A CA 1 +ATOM 777 C C . LYS A 1 98 ? 3.990 25.340 23.019 1.00 18.56 ? 98 LYS A C 1 +ATOM 778 O O . LYS A 1 98 ? 4.162 26.293 23.771 1.00 17.70 ? 98 LYS A O 1 +ATOM 779 C CB . LYS A 1 98 ? 2.389 23.953 24.389 1.00 23.30 ? 98 LYS A CB 1 +ATOM 780 C CG . LYS A 1 98 ? 1.294 24.857 23.867 1.00 30.94 ? 98 LYS A CG 1 +ATOM 781 C CD . LYS A 1 98 ? 0.210 25.047 24.934 1.00 37.10 ? 98 LYS A CD 1 +ATOM 782 C CE . LYS A 1 98 ? -0.849 26.072 24.520 1.00 39.73 ? 98 LYS A CE 1 +ATOM 783 N NZ . LYS A 1 98 ? -0.326 27.476 24.541 1.00 42.46 ? 98 LYS A NZ 1 +ATOM 784 N N . LEU A 1 99 ? 4.073 25.445 21.696 1.00 19.35 ? 99 LEU A N 1 +ATOM 785 C CA . LEU A 1 99 ? 4.357 26.721 21.041 1.00 21.32 ? 99 LEU A CA 1 +ATOM 786 C C . LEU A 1 99 ? 3.307 27.770 21.351 1.00 22.86 ? 99 LEU A C 1 +ATOM 787 O O . LEU A 1 99 ? 2.108 27.496 21.261 1.00 23.41 ? 99 LEU A O 1 +ATOM 788 C CB . LEU A 1 99 ? 4.466 26.542 19.526 1.00 22.09 ? 99 LEU A CB 1 +ATOM 789 C CG . LEU A 1 99 ? 5.692 25.792 18.997 1.00 22.72 ? 99 LEU A CG 1 +ATOM 790 C CD1 . LEU A 1 99 ? 5.585 25.639 17.490 1.00 23.04 ? 99 LEU A CD1 1 +ATOM 791 C CD2 . LEU A 1 99 ? 6.951 26.548 19.372 1.00 23.61 ? 99 LEU A CD2 1 +ATOM 792 N N . LEU A 1 100 ? 3.767 28.962 21.722 1.00 24.11 ? 100 LEU A N 1 +ATOM 793 C CA . LEU A 1 100 ? 2.879 30.070 22.051 1.00 27.59 ? 100 LEU A CA 1 +ATOM 794 C C . LEU A 1 100 ? 2.130 30.545 20.815 1.00 30.94 ? 100 LEU A C 1 +ATOM 795 O O . LEU A 1 100 ? 0.951 30.908 20.877 1.00 31.34 ? 100 LEU A O 1 +ATOM 796 C CB . LEU A 1 100 ? 3.680 31.227 22.640 1.00 25.50 ? 100 LEU A CB 1 +ATOM 797 C CG . LEU A 1 100 ? 4.254 30.947 24.020 1.00 24.80 ? 100 LEU A CG 1 +ATOM 798 C CD1 . LEU A 1 100 ? 4.960 32.171 24.542 1.00 26.59 ? 100 LEU A CD1 1 +ATOM 799 C CD2 . LEU A 1 100 ? 3.141 30.554 24.935 1.00 24.80 ? 100 LEU A CD2 1 +ATOM 800 N N . LYS A 1 101 ? 2.835 30.531 19.689 1.00 34.60 ? 101 LYS A N 1 +ATOM 801 C CA . LYS A 1 101 ? 2.282 30.961 18.413 1.00 37.81 ? 101 LYS A CA 1 +ATOM 802 C C . LYS A 1 101 ? 2.847 30.088 17.292 1.00 37.39 ? 101 LYS A C 1 +ATOM 803 O O . LYS A 1 101 ? 4.019 29.687 17.319 1.00 37.22 ? 101 LYS A O 1 +ATOM 804 C CB . LYS A 1 101 ? 2.653 32.429 18.147 1.00 40.57 ? 101 LYS A CB 1 +ATOM 805 C CG . LYS A 1 101 ? 2.182 33.426 19.212 1.00 45.13 ? 101 LYS A CG 1 +ATOM 806 C CD . LYS A 1 101 ? 2.955 34.741 19.125 1.00 48.57 ? 101 LYS A CD 1 +ATOM 807 C CE . LYS A 1 101 ? 4.479 34.527 19.248 1.00 51.31 ? 101 LYS A CE 1 +ATOM 808 N NZ . LYS A 1 101 ? 4.917 33.952 20.559 1.00 51.14 ? 101 LYS A NZ 1 +ATOM 809 N N . GLY A 1 102 ? 1.997 29.786 16.318 1.00 37.21 ? 102 GLY A N 1 +ATOM 810 C CA . GLY A 1 102 ? 2.423 28.993 15.184 1.00 36.82 ? 102 GLY A CA 1 +ATOM 811 C C . GLY A 1 102 ? 2.333 27.494 15.344 1.00 36.36 ? 102 GLY A C 1 +ATOM 812 O O . GLY A 1 102 ? 1.690 26.977 16.265 1.00 35.74 ? 102 GLY A O 1 +ATOM 813 N N . GLU A 1 103 ? 2.954 26.803 14.395 1.00 35.74 ? 103 GLU A N 1 +ATOM 814 C CA . GLU A 1 103 ? 2.988 25.348 14.377 1.00 35.50 ? 103 GLU A CA 1 +ATOM 815 C C . GLU A 1 103 ? 4.418 24.880 14.140 1.00 31.92 ? 103 GLU A C 1 +ATOM 816 O O . GLU A 1 103 ? 5.281 25.654 13.723 1.00 31.61 ? 103 GLU A O 1 +ATOM 817 C CB . GLU A 1 103 ? 2.077 24.784 13.274 1.00 39.37 ? 103 GLU A CB 1 +ATOM 818 C CG . GLU A 1 103 ? 0.652 24.422 13.712 1.00 45.52 ? 103 GLU A CG 1 +ATOM 819 C CD . GLU A 1 103 ? -0.383 25.503 13.395 1.00 50.23 ? 103 GLU A CD 1 +ATOM 820 O OE1 . GLU A 1 103 ? -0.130 26.346 12.499 1.00 53.12 ? 103 GLU A OE1 1 +ATOM 821 O OE2 . GLU A 1 103 ? -1.464 25.500 14.036 1.00 52.16 ? 103 GLU A OE2 1 +ATOM 822 N N . GLY A 1 104 ? 4.653 23.604 14.414 1.00 28.97 ? 104 GLY A N 1 +ATOM 823 C CA . GLY A 1 104 ? 5.967 23.024 14.231 1.00 25.41 ? 104 GLY A CA 1 +ATOM 824 C C . GLY A 1 104 ? 6.012 21.648 14.863 1.00 22.09 ? 104 GLY A C 1 +ATOM 825 O O . GLY A 1 104 ? 4.987 21.160 15.347 1.00 21.89 ? 104 GLY A O 1 +ATOM 826 N N . PRO A 1 105 ? 7.176 20.976 14.832 1.00 19.50 ? 105 PRO A N 1 +ATOM 827 C CA . PRO A 1 105 ? 7.338 19.640 15.418 1.00 17.92 ? 105 PRO A CA 1 +ATOM 828 C C . PRO A 1 105 ? 7.020 19.664 16.914 1.00 15.61 ? 105 PRO A C 1 +ATOM 829 O O . PRO A 1 105 ? 7.170 20.696 17.567 1.00 14.42 ? 105 PRO A O 1 +ATOM 830 C CB . PRO A 1 105 ? 8.828 19.348 15.202 1.00 18.86 ? 105 PRO A CB 1 +ATOM 831 C CG . PRO A 1 105 ? 9.188 20.164 14.005 1.00 18.76 ? 105 PRO A CG 1 +ATOM 832 C CD . PRO A 1 105 ? 8.423 21.440 14.199 1.00 18.40 ? 105 PRO A CD 1 +ATOM 833 N N . LYS A 1 106 ? 6.552 18.541 17.444 1.00 16.02 ? 106 LYS A N 1 +ATOM 834 C CA . LYS A 1 106 ? 6.255 18.453 18.868 1.00 16.93 ? 106 LYS A CA 1 +ATOM 835 C C . LYS A 1 106 ? 7.609 18.305 19.554 1.00 15.49 ? 106 LYS A C 1 +ATOM 836 O O . LYS A 1 106 ? 8.397 17.437 19.183 1.00 14.76 ? 106 LYS A O 1 +ATOM 837 C CB . LYS A 1 106 ? 5.387 17.229 19.174 1.00 20.98 ? 106 LYS A CB 1 +ATOM 838 C CG . LYS A 1 106 ? 5.015 17.097 20.662 1.00 27.98 ? 106 LYS A CG 1 +ATOM 839 C CD . LYS A 1 106 ? 4.463 18.433 21.229 1.00 33.23 ? 106 LYS A CD 1 +ATOM 840 C CE . LYS A 1 106 ? 4.250 18.417 22.764 1.00 35.21 ? 106 LYS A CE 1 +ATOM 841 N NZ . LYS A 1 106 ? 5.519 18.251 23.566 1.00 33.75 ? 106 LYS A NZ 1 +ATOM 842 N N . THR A 1 107 ? 7.907 19.167 20.515 1.00 13.91 ? 107 THR A N 1 +ATOM 843 C CA . THR A 1 107 ? 9.203 19.086 21.190 1.00 12.14 ? 107 THR A CA 1 +ATOM 844 C C . THR A 1 107 ? 9.083 18.819 22.681 1.00 11.66 ? 107 THR A C 1 +ATOM 845 O O . THR A 1 107 ? 8.061 19.120 23.295 1.00 10.59 ? 107 THR A O 1 +ATOM 846 C CB . THR A 1 107 ? 10.012 20.382 21.016 1.00 12.37 ? 107 THR A CB 1 +ATOM 847 O OG1 . THR A 1 107 ? 9.263 21.480 21.547 1.00 12.36 ? 107 THR A OG1 1 +ATOM 848 C CG2 . THR A 1 107 ? 10.327 20.643 19.544 1.00 12.62 ? 107 THR A CG2 1 +ATOM 849 N N . SER A 1 108 ? 10.140 18.249 23.250 1.00 10.16 ? 108 SER A N 1 +ATOM 850 C CA . SER A 1 108 ? 10.192 17.975 24.681 1.00 9.98 ? 108 SER A CA 1 +ATOM 851 C C . SER A 1 108 ? 11.649 17.774 25.081 1.00 9.90 ? 108 SER A C 1 +ATOM 852 O O . SER A 1 108 ? 12.549 17.774 24.227 1.00 8.48 ? 108 SER A O 1 +ATOM 853 C CB . SER A 1 108 ? 9.370 16.729 25.024 1.00 9.84 ? 108 SER A CB 1 +ATOM 854 O OG . SER A 1 108 ? 9.844 15.601 24.313 1.00 13.87 ? 108 SER A OG 1 +ATOM 855 N N . TRP A 1 109 ? 11.890 17.708 26.386 1.00 7.96 ? 109 TRP A N 1 +ATOM 856 C CA . TRP A 1 109 ? 13.233 17.446 26.894 1.00 7.85 ? 109 TRP A CA 1 +ATOM 857 C C . TRP A 1 109 ? 13.109 16.693 28.209 1.00 7.56 ? 109 TRP A C 1 +ATOM 858 O O . TRP A 1 109 ? 12.053 16.728 28.837 1.00 8.14 ? 109 TRP A O 1 +ATOM 859 C CB . TRP A 1 109 ? 14.094 18.722 27.051 1.00 8.25 ? 109 TRP A CB 1 +ATOM 860 C CG . TRP A 1 109 ? 13.627 19.829 28.007 1.00 8.07 ? 109 TRP A CG 1 +ATOM 861 C CD1 . TRP A 1 109 ? 13.120 21.046 27.648 1.00 9.28 ? 109 TRP A CD1 1 +ATOM 862 C CD2 . TRP A 1 109 ? 13.745 19.865 29.450 1.00 9.31 ? 109 TRP A CD2 1 +ATOM 863 N NE1 . TRP A 1 109 ? 12.929 21.836 28.760 1.00 9.69 ? 109 TRP A NE1 1 +ATOM 864 C CE2 . TRP A 1 109 ? 13.306 21.136 29.878 1.00 9.04 ? 109 TRP A CE2 1 +ATOM 865 C CE3 . TRP A 1 109 ? 14.186 18.939 30.416 1.00 9.92 ? 109 TRP A CE3 1 +ATOM 866 C CZ2 . TRP A 1 109 ? 13.286 21.515 31.228 1.00 9.72 ? 109 TRP A CZ2 1 +ATOM 867 C CZ3 . TRP A 1 109 ? 14.163 19.316 31.758 1.00 10.25 ? 109 TRP A CZ3 1 +ATOM 868 C CH2 . TRP A 1 109 ? 13.717 20.593 32.149 1.00 10.11 ? 109 TRP A CH2 1 +ATOM 869 N N . THR A 1 110 ? 14.136 15.924 28.549 1.00 7.39 ? 110 THR A N 1 +ATOM 870 C CA . THR A 1 110 ? 14.168 15.176 29.808 1.00 6.23 ? 110 THR A CA 1 +ATOM 871 C C . THR A 1 110 ? 15.577 15.334 30.395 1.00 7.40 ? 110 THR A C 1 +ATOM 872 O O . THR A 1 110 ? 16.558 15.563 29.652 1.00 6.43 ? 110 THR A O 1 +ATOM 873 C CB . THR A 1 110 ? 13.887 13.633 29.626 1.00 7.17 ? 110 THR A CB 1 +ATOM 874 O OG1 . THR A 1 110 ? 15.000 13.002 28.973 1.00 7.49 ? 110 THR A OG1 1 +ATOM 875 C CG2 . THR A 1 110 ? 12.616 13.377 28.803 1.00 6.64 ? 110 THR A CG2 1 +ATOM 876 N N . ARG A 1 111 ? 15.669 15.293 31.727 1.00 6.72 ? 111 ARG A N 1 +ATOM 877 C CA . ARG A 1 111 ? 16.966 15.356 32.425 1.00 6.27 ? 111 ARG A CA 1 +ATOM 878 C C . ARG A 1 111 ? 16.924 14.287 33.483 1.00 7.89 ? 111 ARG A C 1 +ATOM 879 O O . ARG A 1 111 ? 15.928 14.156 34.193 1.00 8.35 ? 111 ARG A O 1 +ATOM 880 C CB . ARG A 1 111 ? 17.240 16.722 33.068 1.00 6.20 ? 111 ARG A CB 1 +ATOM 881 C CG . ARG A 1 111 ? 17.703 17.765 32.060 1.00 7.38 ? 111 ARG A CG 1 +ATOM 882 C CD . ARG A 1 111 ? 18.100 19.072 32.727 1.00 8.70 ? 111 ARG A CD 1 +ATOM 883 N NE . ARG A 1 111 ? 18.783 19.965 31.784 1.00 9.83 ? 111 ARG A NE 1 +ATOM 884 C CZ . ARG A 1 111 ? 18.158 20.804 30.963 1.00 10.23 ? 111 ARG A CZ 1 +ATOM 885 N NH1 . ARG A 1 111 ? 16.840 20.869 30.966 1.00 10.89 ? 111 ARG A NH1 1 +ATOM 886 N NH2 . ARG A 1 111 ? 18.847 21.590 30.144 1.00 11.56 ? 111 ARG A NH2 1 +ATOM 887 N N . GLU A 1 112 ? 17.957 13.464 33.534 1.00 7.64 ? 112 GLU A N 1 +ATOM 888 C CA . GLU A 1 112 ? 17.977 12.402 34.527 1.00 10.31 ? 112 GLU A CA 1 +ATOM 889 C C . GLU A 1 112 ? 19.356 12.142 35.113 1.00 9.93 ? 112 GLU A C 1 +ATOM 890 O O . GLU A 1 112 ? 20.367 12.273 34.425 1.00 7.92 ? 112 GLU A O 1 +ATOM 891 C CB . GLU A 1 112 ? 17.401 11.118 33.940 1.00 14.05 ? 112 GLU A CB 1 +ATOM 892 C CG . GLU A 1 112 ? 18.213 10.489 32.836 1.00 20.37 ? 112 GLU A CG 1 +ATOM 893 C CD . GLU A 1 112 ? 17.484 9.325 32.177 1.00 25.09 ? 112 GLU A CD 1 +ATOM 894 O OE1 . GLU A 1 112 ? 17.223 8.308 32.883 1.00 22.36 ? 112 GLU A OE1 1 +ATOM 895 O OE2 . GLU A 1 112 ? 17.175 9.443 30.955 1.00 25.10 ? 112 GLU A OE2 1 +ATOM 896 N N . LEU A 1 113 ? 19.387 11.816 36.401 1.00 8.96 ? 113 LEU A N 1 +ATOM 897 C CA . LEU A 1 113 ? 20.634 11.503 37.091 1.00 12.04 ? 113 LEU A CA 1 +ATOM 898 C C . LEU A 1 113 ? 20.789 9.991 37.081 1.00 12.06 ? 113 LEU A C 1 +ATOM 899 O O . LEU A 1 113 ? 19.906 9.270 37.559 1.00 12.08 ? 113 LEU A O 1 +ATOM 900 C CB . LEU A 1 113 ? 20.575 11.983 38.532 1.00 14.38 ? 113 LEU A CB 1 +ATOM 901 C CG . LEU A 1 113 ? 20.768 13.465 38.799 1.00 17.46 ? 113 LEU A CG 1 +ATOM 902 C CD1 . LEU A 1 113 ? 20.709 13.656 40.298 1.00 19.61 ? 113 LEU A CD1 1 +ATOM 903 C CD2 . LEU A 1 113 ? 22.128 13.945 38.266 1.00 18.46 ? 113 LEU A CD2 1 +ATOM 904 N N . THR A 1 114 ? 21.895 9.502 36.535 1.00 11.06 ? 114 THR A N 1 +ATOM 905 C CA . THR A 1 114 ? 22.110 8.062 36.452 1.00 11.74 ? 114 THR A CA 1 +ATOM 906 C C . THR A 1 114 ? 22.816 7.522 37.686 1.00 11.41 ? 114 THR A C 1 +ATOM 907 O O . THR A 1 114 ? 23.327 8.282 38.501 1.00 11.47 ? 114 THR A O 1 +ATOM 908 C CB . THR A 1 114 ? 22.894 7.700 35.188 1.00 12.89 ? 114 THR A CB 1 +ATOM 909 O OG1 . THR A 1 114 ? 24.109 8.451 35.164 1.00 15.50 ? 114 THR A OG1 1 +ATOM 910 C CG2 . THR A 1 114 ? 22.075 8.037 33.951 1.00 14.75 ? 114 THR A CG2 1 +ATOM 911 N N . ASN A 1 115 ? 22.834 6.202 37.808 1.00 13.23 ? 115 ASN A N 1 +ATOM 912 C CA . ASN A 1 115 ? 23.441 5.538 38.951 1.00 16.19 ? 115 ASN A CA 1 +ATOM 913 C C . ASN A 1 115 ? 24.930 5.761 39.139 1.00 14.24 ? 115 ASN A C 1 +ATOM 914 O O . ASN A 1 115 ? 25.432 5.626 40.256 1.00 14.74 ? 115 ASN A O 1 +ATOM 915 C CB . ASN A 1 115 ? 23.123 4.047 38.918 1.00 21.89 ? 115 ASN A CB 1 +ATOM 916 C CG . ASN A 1 115 ? 21.703 3.754 39.357 1.00 29.77 ? 115 ASN A CG 1 +ATOM 917 O OD1 . ASN A 1 115 ? 20.955 3.046 38.669 1.00 34.83 ? 115 ASN A OD1 1 +ATOM 918 N ND2 . ASN A 1 115 ? 21.313 4.310 40.516 1.00 32.90 ? 115 ASN A ND2 1 +ATOM 919 N N . ASP A 1 116 ? 25.626 6.095 38.055 1.00 12.05 ? 116 ASP A N 1 +ATOM 920 C CA . ASP A 1 116 ? 27.061 6.364 38.094 1.00 11.99 ? 116 ASP A CA 1 +ATOM 921 C C . ASP A 1 116 ? 27.424 7.821 38.397 1.00 11.45 ? 116 ASP A C 1 +ATOM 922 O O . ASP A 1 116 ? 28.592 8.184 38.393 1.00 12.23 ? 116 ASP A O 1 +ATOM 923 C CB . ASP A 1 116 ? 27.764 5.875 36.806 1.00 13.89 ? 116 ASP A CB 1 +ATOM 924 C CG . ASP A 1 116 ? 27.177 6.474 35.512 1.00 16.58 ? 116 ASP A CG 1 +ATOM 925 O OD1 . ASP A 1 116 ? 26.263 7.303 35.569 1.00 19.66 ? 116 ASP A OD1 1 +ATOM 926 O OD2 . ASP A 1 116 ? 27.651 6.113 34.422 1.00 20.14 ? 116 ASP A OD2 1 +ATOM 927 N N . GLY A 1 117 ? 26.420 8.647 38.675 1.00 10.58 ? 117 GLY A N 1 +ATOM 928 C CA . GLY A 1 117 ? 26.669 10.042 38.997 1.00 9.83 ? 117 GLY A CA 1 +ATOM 929 C C . GLY A 1 117 ? 26.652 11.019 37.831 1.00 9.97 ? 117 GLY A C 1 +ATOM 930 O O . GLY A 1 117 ? 26.945 12.192 38.019 1.00 10.45 ? 117 GLY A O 1 +ATOM 931 N N . GLU A 1 118 ? 26.289 10.550 36.638 1.00 9.43 ? 118 GLU A N 1 +ATOM 932 C CA . GLU A 1 118 ? 26.242 11.413 35.458 1.00 7.79 ? 118 GLU A CA 1 +ATOM 933 C C . GLU A 1 118 ? 24.834 11.955 35.213 1.00 7.60 ? 118 GLU A C 1 +ATOM 934 O O . GLU A 1 118 ? 23.872 11.565 35.885 1.00 8.05 ? 118 GLU A O 1 +ATOM 935 C CB . GLU A 1 118 ? 26.776 10.653 34.241 1.00 8.86 ? 118 GLU A CB 1 +ATOM 936 C CG . GLU A 1 118 ? 28.227 10.234 34.427 1.00 9.64 ? 118 GLU A CG 1 +ATOM 937 C CD . GLU A 1 118 ? 28.770 9.370 33.310 1.00 13.39 ? 118 GLU A CD 1 +ATOM 938 O OE1 . GLU A 1 118 ? 28.036 9.043 32.355 1.00 11.90 ? 118 GLU A OE1 1 +ATOM 939 O OE2 . GLU A 1 118 ? 29.956 8.998 33.405 1.00 16.59 ? 118 GLU A OE2 1 +ATOM 940 N N . LEU A 1 119 ? 24.732 12.884 34.269 1.00 7.57 ? 119 LEU A N 1 +ATOM 941 C CA . LEU A 1 119 ? 23.467 13.513 33.917 1.00 6.94 ? 119 LEU A CA 1 +ATOM 942 C C . LEU A 1 119 ? 23.189 13.277 32.431 1.00 8.29 ? 119 LEU A C 1 +ATOM 943 O O . LEU A 1 119 ? 24.070 13.506 31.593 1.00 8.23 ? 119 LEU A O 1 +ATOM 944 C CB . LEU A 1 119 ? 23.556 15.023 34.184 1.00 7.83 ? 119 LEU A CB 1 +ATOM 945 C CG . LEU A 1 119 ? 22.417 15.972 33.810 1.00 9.54 ? 119 LEU A CG 1 +ATOM 946 C CD1 . LEU A 1 119 ? 21.213 15.661 34.618 1.00 11.05 ? 119 LEU A CD1 1 +ATOM 947 C CD2 . LEU A 1 119 ? 22.822 17.421 34.066 1.00 12.54 ? 119 LEU A CD2 1 +ATOM 948 N N . ILE A 1 120 ? 22.010 12.743 32.119 1.00 6.17 ? 120 ILE A N 1 +ATOM 949 C CA . ILE A 1 120 ? 21.638 12.529 30.730 1.00 6.22 ? 120 ILE A CA 1 +ATOM 950 C C . ILE A 1 120 ? 20.527 13.511 30.354 1.00 7.47 ? 120 ILE A C 1 +ATOM 951 O O . ILE A 1 120 ? 19.493 13.580 31.036 1.00 6.54 ? 120 ILE A O 1 +ATOM 952 C CB . ILE A 1 120 ? 21.103 11.118 30.485 1.00 7.19 ? 120 ILE A CB 1 +ATOM 953 C CG1 . ILE A 1 120 ? 22.171 10.070 30.801 1.00 8.26 ? 120 ILE A CG1 1 +ATOM 954 C CG2 . ILE A 1 120 ? 20.556 11.003 29.047 1.00 6.54 ? 120 ILE A CG2 1 +ATOM 955 C CD1 . ILE A 1 120 ? 21.668 8.658 30.600 1.00 9.35 ? 120 ILE A CD1 1 +ATOM 956 N N . LEU A 1 121 ? 20.771 14.301 29.306 1.00 6.41 ? 121 LEU A N 1 +ATOM 957 C CA . LEU A 1 121 ? 19.783 15.236 28.779 1.00 6.25 ? 121 LEU A CA 1 +ATOM 958 C C . LEU A 1 121 ? 19.299 14.693 27.426 1.00 7.41 ? 121 LEU A C 1 +ATOM 959 O O . LEU A 1 121 ? 20.115 14.242 26.619 1.00 6.01 ? 121 LEU A O 1 +ATOM 960 C CB . LEU A 1 121 ? 20.400 16.624 28.526 1.00 7.37 ? 121 LEU A CB 1 +ATOM 961 C CG . LEU A 1 121 ? 19.607 17.580 27.597 1.00 7.96 ? 121 LEU A CG 1 +ATOM 962 C CD1 . LEU A 1 121 ? 18.340 18.117 28.290 1.00 7.91 ? 121 LEU A CD1 1 +ATOM 963 C CD2 . LEU A 1 121 ? 20.501 18.739 27.151 1.00 7.96 ? 121 LEU A CD2 1 +ATOM 964 N N . THR A 1 122 ? 17.988 14.607 27.222 1.00 6.71 ? 122 THR A N 1 +ATOM 965 C CA . THR A 1 122 ? 17.514 14.205 25.898 1.00 7.80 ? 122 THR A CA 1 +ATOM 966 C C . THR A 1 122 ? 16.633 15.334 25.402 1.00 8.58 ? 122 THR A C 1 +ATOM 967 O O . THR A 1 122 ? 15.988 16.034 26.194 1.00 7.21 ? 122 THR A O 1 +ATOM 968 C CB . THR A 1 122 ? 16.754 12.843 25.832 1.00 7.51 ? 122 THR A CB 1 +ATOM 969 O OG1 . THR A 1 122 ? 15.422 12.992 26.313 1.00 9.27 ? 122 THR A OG1 1 +ATOM 970 C CG2 . THR A 1 122 ? 17.484 11.759 26.622 1.00 7.86 ? 122 THR A CG2 1 +ATOM 971 N N . MET A 1 123 ? 16.732 15.613 24.110 1.00 7.87 ? 123 MET A N 1 +ATOM 972 C CA . MET A 1 123 ? 15.904 16.643 23.494 1.00 9.22 ? 123 MET A CA 1 +ATOM 973 C C . MET A 1 123 ? 15.194 15.950 22.337 1.00 8.66 ? 123 MET A C 1 +ATOM 974 O O . MET A 1 123 ? 15.828 15.189 21.601 1.00 8.09 ? 123 MET A O 1 +ATOM 975 C CB . MET A 1 123 ? 16.760 17.818 23.019 1.00 9.37 ? 123 MET A CB 1 +ATOM 976 C CG . MET A 1 123 ? 17.359 18.612 24.171 1.00 11.81 ? 123 MET A CG 1 +ATOM 977 S SD . MET A 1 123 ? 18.325 20.048 23.658 1.00 16.59 ? 123 MET A SD 1 +ATOM 978 C CE . MET A 1 123 ? 19.871 19.278 23.173 1.00 14.10 ? 123 MET A CE 1 +ATOM 979 N N . THR A 1 124 ? 13.895 16.195 22.186 1.00 7.20 ? 124 THR A N 1 +ATOM 980 C CA . THR A 1 124 ? 13.133 15.534 21.134 1.00 9.54 ? 124 THR A CA 1 +ATOM 981 C C . THR A 1 124 ? 12.407 16.513 20.222 1.00 10.12 ? 124 THR A C 1 +ATOM 982 O O . THR A 1 124 ? 11.941 17.563 20.665 1.00 9.54 ? 124 THR A O 1 +ATOM 983 C CB . THR A 1 124 ? 12.073 14.552 21.756 1.00 10.74 ? 124 THR A CB 1 +ATOM 984 O OG1 . THR A 1 124 ? 12.740 13.544 22.535 1.00 11.99 ? 124 THR A OG1 1 +ATOM 985 C CG2 . THR A 1 124 ? 11.247 13.865 20.679 1.00 11.66 ? 124 THR A CG2 1 +ATOM 986 N N . ALA A 1 125 ? 12.346 16.167 18.935 1.00 11.06 ? 125 ALA A N 1 +ATOM 987 C CA . ALA A 1 125 ? 11.634 16.962 17.923 1.00 11.63 ? 125 ALA A CA 1 +ATOM 988 C C . ALA A 1 125 ? 10.981 15.878 17.078 1.00 13.46 ? 125 ALA A C 1 +ATOM 989 O O . ALA A 1 125 ? 11.669 15.144 16.352 1.00 13.11 ? 125 ALA A O 1 +ATOM 990 C CB . ALA A 1 125 ? 12.603 17.786 17.091 1.00 13.16 ? 125 ALA A CB 1 +ATOM 991 N N . ASP A 1 126 ? 9.664 15.754 17.216 1.00 14.63 ? 126 ASP A N 1 +ATOM 992 C CA . ASP A 1 126 ? 8.901 14.721 16.536 1.00 17.86 ? 126 ASP A CA 1 +ATOM 993 C C . ASP A 1 126 ? 9.512 13.364 16.905 1.00 18.66 ? 126 ASP A C 1 +ATOM 994 O O . ASP A 1 126 ? 9.519 13.006 18.080 1.00 19.38 ? 126 ASP A O 1 +ATOM 995 C CB . ASP A 1 126 ? 8.835 14.982 15.023 1.00 18.40 ? 126 ASP A CB 1 +ATOM 996 C CG . ASP A 1 126 ? 7.786 16.032 14.660 1.00 22.34 ? 126 ASP A CG 1 +ATOM 997 O OD1 . ASP A 1 126 ? 6.800 16.198 15.422 1.00 23.23 ? 126 ASP A OD1 1 +ATOM 998 O OD2 . ASP A 1 126 ? 7.940 16.702 13.621 1.00 24.32 ? 126 ASP A OD2 1 +ATOM 999 N N . ASP A 1 127 ? 10.064 12.629 15.945 1.00 20.19 ? 127 ASP A N 1 +ATOM 1000 C CA . ASP A 1 127 ? 10.656 11.333 16.271 1.00 21.56 ? 127 ASP A CA 1 +ATOM 1001 C C . ASP A 1 127 ? 12.175 11.279 16.416 1.00 18.85 ? 127 ASP A C 1 +ATOM 1002 O O . ASP A 1 127 ? 12.732 10.219 16.657 1.00 20.67 ? 127 ASP A O 1 +ATOM 1003 C CB . ASP A 1 127 ? 10.178 10.263 15.303 1.00 26.47 ? 127 ASP A CB 1 +ATOM 1004 C CG . ASP A 1 127 ? 9.043 9.450 15.880 1.00 33.21 ? 127 ASP A CG 1 +ATOM 1005 O OD1 . ASP A 1 127 ? 7.892 9.959 15.934 1.00 36.08 ? 127 ASP A OD1 1 +ATOM 1006 O OD2 . ASP A 1 127 ? 9.318 8.308 16.318 1.00 38.35 ? 127 ASP A OD2 1 +ATOM 1007 N N . VAL A 1 128 ? 12.836 12.418 16.281 1.00 15.22 ? 128 VAL A N 1 +ATOM 1008 C CA . VAL A 1 128 ? 14.286 12.486 16.407 1.00 12.83 ? 128 VAL A CA 1 +ATOM 1009 C C . VAL A 1 128 ? 14.681 12.843 17.835 1.00 11.58 ? 128 VAL A C 1 +ATOM 1010 O O . VAL A 1 128 ? 14.176 13.811 18.408 1.00 9.74 ? 128 VAL A O 1 +ATOM 1011 C CB . VAL A 1 128 ? 14.864 13.503 15.423 1.00 12.79 ? 128 VAL A CB 1 +ATOM 1012 C CG1 . VAL A 1 128 ? 16.338 13.757 15.706 1.00 12.93 ? 128 VAL A CG1 1 +ATOM 1013 C CG2 . VAL A 1 128 ? 14.677 12.968 14.005 1.00 14.30 ? 128 VAL A CG2 1 +ATOM 1014 N N . VAL A 1 129 ? 15.586 12.051 18.397 1.00 9.29 ? 129 VAL A N 1 +ATOM 1015 C CA . VAL A 1 129 ? 16.054 12.257 19.761 1.00 7.95 ? 129 VAL A CA 1 +ATOM 1016 C C . VAL A 1 129 ? 17.558 12.546 19.842 1.00 7.49 ? 129 VAL A C 1 +ATOM 1017 O O . VAL A 1 129 ? 18.374 11.816 19.276 1.00 8.73 ? 129 VAL A O 1 +ATOM 1018 C CB . VAL A 1 129 ? 15.764 11.007 20.617 1.00 9.43 ? 129 VAL A CB 1 +ATOM 1019 C CG1 . VAL A 1 129 ? 16.153 11.253 22.076 1.00 9.09 ? 129 VAL A CG1 1 +ATOM 1020 C CG2 . VAL A 1 129 ? 14.293 10.610 20.495 1.00 9.45 ? 129 VAL A CG2 1 +ATOM 1021 N N . CYS A 1 130 ? 17.912 13.630 20.534 1.00 7.54 ? 130 CYS A N 1 +ATOM 1022 C CA . CYS A 1 130 ? 19.305 14.010 20.756 1.00 6.47 ? 130 CYS A CA 1 +ATOM 1023 C C . CYS A 1 130 ? 19.670 13.627 22.200 1.00 6.61 ? 130 CYS A C 1 +ATOM 1024 O O . CYS A 1 130 ? 18.955 13.992 23.135 1.00 7.53 ? 130 CYS A O 1 +ATOM 1025 C CB . CYS A 1 130 ? 19.485 15.517 20.544 1.00 6.05 ? 130 CYS A CB 1 +ATOM 1026 S SG . CYS A 1 130 ? 21.063 16.183 21.077 1.00 8.82 ? 130 CYS A SG 1 +ATOM 1027 N N . THR A 1 131 ? 20.786 12.925 22.372 1.00 6.58 ? 131 THR A N 1 +ATOM 1028 C CA . THR A 1 131 ? 21.241 12.462 23.693 1.00 5.93 ? 131 THR A CA 1 +ATOM 1029 C C . THR A 1 131 ? 22.569 13.102 24.054 1.00 6.18 ? 131 THR A C 1 +ATOM 1030 O O . THR A 1 131 ? 23.528 13.003 23.294 1.00 5.77 ? 131 THR A O 1 +ATOM 1031 C CB . THR A 1 131 ? 21.419 10.914 23.699 1.00 6.63 ? 131 THR A CB 1 +ATOM 1032 O OG1 . THR A 1 131 ? 20.199 10.299 23.289 1.00 7.60 ? 131 THR A OG1 1 +ATOM 1033 C CG2 . THR A 1 131 ? 21.763 10.399 25.091 1.00 7.76 ? 131 THR A CG2 1 +ATOM 1034 N N . ARG A 1 132 ? 22.624 13.780 25.202 1.00 6.29 ? 132 ARG A N 1 +ATOM 1035 C CA . ARG A 1 132 ? 23.853 14.429 25.660 1.00 7.67 ? 132 ARG A CA 1 +ATOM 1036 C C . ARG A 1 132 ? 24.108 13.960 27.093 1.00 7.19 ? 132 ARG A C 1 +ATOM 1037 O O . ARG A 1 132 ? 23.184 13.895 27.902 1.00 8.65 ? 132 ARG A O 1 +ATOM 1038 C CB . ARG A 1 132 ? 23.719 15.957 25.621 1.00 9.67 ? 132 ARG A CB 1 +ATOM 1039 C CG . ARG A 1 132 ? 22.945 16.470 24.429 1.00 15.02 ? 132 ARG A CG 1 +ATOM 1040 C CD . ARG A 1 132 ? 23.781 17.260 23.476 1.00 16.80 ? 132 ARG A CD 1 +ATOM 1041 N NE . ARG A 1 132 ? 24.140 18.580 23.984 1.00 12.48 ? 132 ARG A NE 1 +ATOM 1042 C CZ . ARG A 1 132 ? 25.030 19.377 23.395 1.00 12.93 ? 132 ARG A CZ 1 +ATOM 1043 N NH1 . ARG A 1 132 ? 25.641 19.005 22.279 1.00 13.84 ? 132 ARG A NH1 1 +ATOM 1044 N NH2 . ARG A 1 132 ? 25.398 20.506 23.973 1.00 11.57 ? 132 ARG A NH2 1 +ATOM 1045 N N . VAL A 1 133 ? 25.359 13.633 27.397 1.00 5.99 ? 133 VAL A N 1 +ATOM 1046 C CA . VAL A 1 133 ? 25.739 13.124 28.719 1.00 5.92 ? 133 VAL A CA 1 +ATOM 1047 C C . VAL A 1 133 ? 26.773 14.055 29.345 1.00 5.85 ? 133 VAL A C 1 +ATOM 1048 O O . VAL A 1 133 ? 27.713 14.492 28.681 1.00 5.50 ? 133 VAL A O 1 +ATOM 1049 C CB . VAL A 1 133 ? 26.333 11.698 28.608 1.00 6.37 ? 133 VAL A CB 1 +ATOM 1050 C CG1 . VAL A 1 133 ? 26.609 11.120 29.988 1.00 7.95 ? 133 VAL A CG1 1 +ATOM 1051 C CG2 . VAL A 1 133 ? 25.385 10.782 27.832 1.00 6.46 ? 133 VAL A CG2 1 +ATOM 1052 N N . TYR A 1 134 ? 26.619 14.337 30.635 1.00 5.35 ? 134 TYR A N 1 +ATOM 1053 C CA . TYR A 1 134 ? 27.538 15.228 31.322 1.00 4.57 ? 134 TYR A CA 1 +ATOM 1054 C C . TYR A 1 134 ? 28.014 14.611 32.617 1.00 5.30 ? 134 TYR A C 1 +ATOM 1055 O O . TYR A 1 134 ? 27.371 13.712 33.165 1.00 3.92 ? 134 TYR A O 1 +ATOM 1056 C CB . TYR A 1 134 ? 26.846 16.550 31.686 1.00 6.84 ? 134 TYR A CB 1 +ATOM 1057 C CG . TYR A 1 134 ? 26.118 17.251 30.574 1.00 8.89 ? 134 TYR A CG 1 +ATOM 1058 C CD1 . TYR A 1 134 ? 24.901 16.762 30.122 1.00 10.29 ? 134 TYR A CD1 1 +ATOM 1059 C CD2 . TYR A 1 134 ? 26.628 18.406 29.992 1.00 10.49 ? 134 TYR A CD2 1 +ATOM 1060 C CE1 . TYR A 1 134 ? 24.212 17.386 29.133 1.00 13.03 ? 134 TYR A CE1 1 +ATOM 1061 C CE2 . TYR A 1 134 ? 25.930 19.051 28.982 1.00 12.15 ? 134 TYR A CE2 1 +ATOM 1062 C CZ . TYR A 1 134 ? 24.723 18.517 28.567 1.00 12.80 ? 134 TYR A CZ 1 +ATOM 1063 O OH . TYR A 1 134 ? 23.991 19.082 27.567 1.00 18.07 ? 134 TYR A OH 1 +ATOM 1064 N N . VAL A 1 135 ? 29.113 15.158 33.119 1.00 6.63 ? 135 VAL A N 1 +ATOM 1065 C CA . VAL A 1 135 ? 29.697 14.762 34.394 1.00 8.42 ? 135 VAL A CA 1 +ATOM 1066 C C . VAL A 1 135 ? 30.100 16.086 35.064 1.00 9.05 ? 135 VAL A C 1 +ATOM 1067 O O . VAL A 1 135 ? 30.340 17.086 34.385 1.00 9.02 ? 135 VAL A O 1 +ATOM 1068 C CB . VAL A 1 135 ? 30.925 13.815 34.204 1.00 8.05 ? 135 VAL A CB 1 +ATOM 1069 C CG1 . VAL A 1 135 ? 32.109 14.556 33.596 1.00 9.27 ? 135 VAL A CG1 1 +ATOM 1070 C CG2 . VAL A 1 135 ? 31.304 13.151 35.533 1.00 10.37 ? 135 VAL A CG2 1 +ATOM 1071 N N . ARG A 1 136 ? 30.117 16.133 36.390 1.00 9.57 ? 136 ARG A N 1 +ATOM 1072 C CA . ARG A 1 136 ? 30.498 17.375 37.040 1.00 10.86 ? 136 ARG A CA 1 +ATOM 1073 C C . ARG A 1 136 ? 31.964 17.676 36.776 1.00 11.68 ? 136 ARG A C 1 +ATOM 1074 O O . ARG A 1 136 ? 32.782 16.765 36.686 1.00 11.35 ? 136 ARG A O 1 +ATOM 1075 C CB . ARG A 1 136 ? 30.221 17.319 38.536 1.00 11.99 ? 136 ARG A CB 1 +ATOM 1076 C CG . ARG A 1 136 ? 28.746 17.454 38.885 1.00 13.89 ? 136 ARG A CG 1 +ATOM 1077 C CD . ARG A 1 136 ? 28.576 17.533 40.382 1.00 15.85 ? 136 ARG A CD 1 +ATOM 1078 N NE . ARG A 1 136 ? 27.185 17.407 40.754 1.00 17.08 ? 136 ARG A NE 1 +ATOM 1079 C CZ . ARG A 1 136 ? 26.561 16.245 40.926 1.00 21.69 ? 136 ARG A CZ 1 +ATOM 1080 N NH1 . ARG A 1 136 ? 27.217 15.102 40.754 1.00 23.26 ? 136 ARG A NH1 1 +ATOM 1081 N NH2 . ARG A 1 136 ? 25.278 16.227 41.283 1.00 22.60 ? 136 ARG A NH2 1 +ATOM 1082 N N . GLU A 1 137 ? 32.282 18.963 36.663 1.00 15.12 ? 137 GLU A N 1 +ATOM 1083 C CA . GLU A 1 137 ? 33.641 19.430 36.400 1.00 18.00 ? 137 GLU A CA 1 +ATOM 1084 C C . GLU A 1 137 ? 34.615 19.038 37.493 1.00 18.96 ? 137 GLU A C 1 +ATOM 1085 O O . GLU A 1 137 ? 34.221 19.175 38.659 1.00 17.37 ? 137 GLU A O 1 +ATOM 1086 C CB . GLU A 1 137 ? 33.661 20.943 36.293 1.00 19.89 ? 137 GLU A CB 1 +ATOM 1087 C CG . GLU A 1 137 ? 33.092 21.492 35.035 1.00 28.03 ? 137 GLU A CG 1 +ATOM 1088 C CD . GLU A 1 137 ? 33.469 22.953 34.865 1.00 33.22 ? 137 GLU A CD 1 +ATOM 1089 O OE1 . GLU A 1 137 ? 34.630 23.217 34.473 1.00 37.31 ? 137 GLU A OE1 1 +ATOM 1090 O OE2 . GLU A 1 137 ? 32.636 23.836 35.164 1.00 36.38 ? 137 GLU A OE2 1 +ATOM 1091 O OXT . GLU A 1 137 ? 35.776 18.680 37.173 1.00 22.23 ? 137 GLU A OXT 1 +HETATM 1092 C C1 . REA B 2 . ? 21.972 29.831 16.739 1.00 15.25 ? 200 REA A C1 1 +HETATM 1093 C C2 . REA B 2 . ? 20.921 30.524 15.841 1.00 15.61 ? 200 REA A C2 1 +HETATM 1094 C C3 . REA B 2 . ? 20.245 29.635 14.848 1.00 16.19 ? 200 REA A C3 1 +HETATM 1095 C C4 . REA B 2 . ? 19.555 28.479 15.488 1.00 14.59 ? 200 REA A C4 1 +HETATM 1096 C C5 . REA B 2 . ? 20.389 27.812 16.587 1.00 14.10 ? 200 REA A C5 1 +HETATM 1097 C C6 . REA B 2 . ? 21.425 28.446 17.218 1.00 14.42 ? 200 REA A C6 1 +HETATM 1098 C C7 . REA B 2 . ? 22.242 27.851 18.297 1.00 13.89 ? 200 REA A C7 1 +HETATM 1099 C C8 . REA B 2 . ? 21.868 26.977 19.240 1.00 11.86 ? 200 REA A C8 1 +HETATM 1100 C C9 . REA B 2 . ? 22.705 26.434 20.286 1.00 10.87 ? 200 REA A C9 1 +HETATM 1101 C C10 . REA B 2 . ? 22.159 25.536 21.131 1.00 9.19 ? 200 REA A C10 1 +HETATM 1102 C C11 . REA B 2 . ? 22.875 24.924 22.234 1.00 10.35 ? 200 REA A C11 1 +HETATM 1103 C C12 . REA B 2 . ? 22.237 24.026 22.990 1.00 10.53 ? 200 REA A C12 1 +HETATM 1104 C C13 . REA B 2 . ? 22.856 23.377 24.125 1.00 10.91 ? 200 REA A C13 1 +HETATM 1105 C C14 . REA B 2 . ? 22.135 22.473 24.834 1.00 11.88 ? 200 REA A C14 1 +HETATM 1106 C C15 . REA B 2 . ? 22.563 21.710 26.016 1.00 14.86 ? 200 REA A C15 1 +HETATM 1107 C C16 . REA B 2 . ? 22.238 30.737 17.948 1.00 15.47 ? 200 REA A C16 1 +HETATM 1108 C C17 . REA B 2 . ? 23.292 29.620 15.948 1.00 13.42 ? 200 REA A C17 1 +HETATM 1109 C C18 . REA B 2 . ? 19.791 26.449 16.947 1.00 12.61 ? 200 REA A C18 1 +HETATM 1110 C C19 . REA B 2 . ? 24.181 26.841 20.385 1.00 10.08 ? 200 REA A C19 1 +HETATM 1111 C C20 . REA B 2 . ? 24.303 23.747 24.489 1.00 10.10 ? 200 REA A C20 1 +HETATM 1112 O O1 . REA B 2 . ? 23.640 21.075 25.978 1.00 13.29 ? 200 REA A O1 1 +HETATM 1113 O O2 . REA B 2 . ? 21.840 21.712 27.037 1.00 10.99 ? 200 REA A O2 1 +HETATM 1114 O O . HOH C 3 . ? 21.817 19.604 31.169 1.00 17.43 ? 300 HOH A O 1 +HETATM 1115 O O . HOH C 3 . ? 7.617 26.892 37.107 1.00 12.66 ? 301 HOH A O 1 +HETATM 1116 O O . HOH C 3 . ? 22.885 27.835 25.056 1.00 18.86 ? 302 HOH A O 1 +HETATM 1117 O O . HOH C 3 . ? 30.685 27.402 22.818 1.00 14.12 ? 303 HOH A O 1 +HETATM 1118 O O . HOH C 3 . ? 29.930 20.839 40.398 1.00 16.48 ? 304 HOH A O 1 +HETATM 1119 O O . HOH C 3 . ? 31.492 21.096 28.452 1.00 16.65 ? 305 HOH A O 1 +HETATM 1120 O O . HOH C 3 . ? 19.459 26.601 30.320 1.00 9.81 ? 306 HOH A O 1 +HETATM 1121 O O . HOH C 3 . ? 19.116 26.759 22.930 1.00 22.33 ? 307 HOH A O 1 +HETATM 1122 O O . HOH C 3 . ? 16.356 22.299 28.453 1.00 35.46 ? 308 HOH A O 1 +HETATM 1123 O O . HOH C 3 . ? 21.823 21.939 29.734 1.00 13.95 ? 309 HOH A O 1 +HETATM 1124 O O . HOH C 3 . ? 13.206 22.267 22.102 1.00 20.07 ? 310 HOH A O 1 +HETATM 1125 O O . HOH C 3 . ? 30.300 22.803 12.740 1.00 24.70 ? 311 HOH A O 1 +HETATM 1126 O O . HOH C 3 . ? 7.344 23.059 35.600 1.00 8.82 ? 312 HOH A O 1 +HETATM 1127 O O . HOH C 3 . ? 6.876 22.668 20.375 1.00 29.74 ? 313 HOH A O 1 +HETATM 1128 O O . HOH C 3 . ? 17.917 24.800 29.159 1.00 23.69 ? 314 HOH A O 1 +HETATM 1129 O O . HOH C 3 . ? 37.101 16.714 38.714 1.00 19.84 ? 315 HOH A O 1 +HETATM 1130 O O . HOH C 3 . ? 28.721 7.425 30.043 1.00 14.94 ? 316 HOH A O 1 +HETATM 1131 O O . HOH C 3 . ? 13.212 14.450 25.193 1.00 18.03 ? 317 HOH A O 1 +HETATM 1132 O O . HOH C 3 . ? 6.094 9.777 39.151 1.00 13.98 ? 318 HOH A O 1 +HETATM 1133 O O . HOH C 3 . ? 19.296 10.379 13.144 1.00 27.20 ? 319 HOH A O 1 +HETATM 1134 O O . HOH C 3 . ? 25.337 10.931 16.577 1.00 18.41 ? 320 HOH A O 1 +HETATM 1135 O O . HOH C 3 . ? 25.244 34.269 18.193 1.00 9.65 ? 321 HOH A O 1 +HETATM 1136 O O . HOH C 3 . ? 23.567 10.727 14.429 1.00 11.13 ? 322 HOH A O 1 +HETATM 1137 O O . HOH C 3 . ? 17.151 12.178 30.238 1.00 11.53 ? 323 HOH A O 1 +HETATM 1138 O O . HOH C 3 . ? 27.768 11.967 42.077 1.00 23.33 ? 324 HOH A O 1 +HETATM 1139 O O . HOH C 3 . ? 30.270 12.554 21.386 1.00 25.05 ? 325 HOH A O 1 +HETATM 1140 O O . HOH C 3 . ? 25.662 15.488 18.515 1.00 10.80 ? 326 HOH A O 1 +HETATM 1141 O O . HOH C 3 . ? 4.514 21.426 18.685 1.00 45.94 ? 327 HOH A O 1 +HETATM 1142 O O . HOH C 3 . ? 8.081 23.201 17.690 1.00 30.16 ? 328 HOH A O 1 +HETATM 1143 O O . HOH C 3 . ? 13.242 29.389 14.924 1.00 39.93 ? 329 HOH A O 1 +HETATM 1144 O O . HOH C 3 . ? 10.514 18.772 10.176 1.00 33.65 ? 330 HOH A O 1 +HETATM 1145 O O . HOH C 3 . ? 10.555 13.666 26.313 1.00 32.55 ? 331 HOH A O 1 +HETATM 1146 O O . HOH C 3 . ? 5.189 16.418 31.375 1.00 35.78 ? 332 HOH A O 1 +HETATM 1147 O O . HOH C 3 . ? 0.738 25.633 36.349 1.00 29.00 ? 333 HOH A O 1 +HETATM 1148 O O . HOH C 3 . ? 2.976 28.966 37.321 1.00 40.14 ? 334 HOH A O 1 +HETATM 1149 O O . HOH C 3 . ? 6.424 28.750 38.849 1.00 32.17 ? 335 HOH A O 1 +HETATM 1150 O O . HOH C 3 . ? 12.503 30.488 31.704 1.00 41.11 ? 336 HOH A O 1 +HETATM 1151 O O . HOH C 3 . ? 14.979 30.157 27.559 1.00 23.78 ? 337 HOH A O 1 +HETATM 1152 O O . HOH C 3 . ? 17.312 32.981 28.812 1.00 20.84 ? 338 HOH A O 1 +HETATM 1153 O O . HOH C 3 . ? 29.473 25.946 34.693 1.00 29.05 ? 339 HOH A O 1 +HETATM 1154 O O . HOH C 3 . ? 30.328 23.817 33.494 1.00 24.17 ? 340 HOH A O 1 +HETATM 1155 O O . HOH C 3 . ? 31.158 28.144 26.433 1.00 42.66 ? 341 HOH A O 1 +HETATM 1156 O O . HOH C 3 . ? 30.276 28.397 16.400 1.00 21.90 ? 342 HOH A O 1 +HETATM 1157 O O . HOH C 3 . ? 19.533 23.600 26.857 1.00 21.12 ? 343 HOH A O 1 +HETATM 1158 O O . HOH C 3 . ? 17.892 24.675 24.549 1.00 48.11 ? 344 HOH A O 1 +HETATM 1159 O O . HOH C 3 . ? 14.211 24.152 25.435 1.00 21.09 ? 345 HOH A O 1 +HETATM 1160 O O . HOH C 3 . ? 15.223 27.626 27.056 1.00 27.16 ? 346 HOH A O 1 +HETATM 1161 O O . HOH C 3 . ? 3.502 22.911 43.083 1.00 30.15 ? 347 HOH A O 1 +HETATM 1162 O O . HOH C 3 . ? 20.610 7.668 40.212 1.00 49.06 ? 348 HOH A O 1 +HETATM 1163 O O . HOH C 3 . ? 24.813 2.899 36.403 1.00 48.98 ? 349 HOH A O 1 +HETATM 1164 O O . HOH C 3 . ? 29.900 5.163 26.918 1.00 23.60 ? 350 HOH A O 1 +HETATM 1165 O O . HOH C 3 . ? 14.333 5.466 42.757 1.00 22.90 ? 351 HOH A O 1 +HETATM 1166 O O . HOH C 3 . ? 8.914 5.771 35.515 1.00 35.92 ? 352 HOH A O 1 +HETATM 1167 O O . HOH C 3 . ? 14.519 28.906 40.193 1.00 28.73 ? 353 HOH A O 1 +HETATM 1168 O O . HOH C 3 . ? 17.573 20.203 47.080 1.00 37.63 ? 354 HOH A O 1 +HETATM 1169 O O . HOH C 3 . ? 13.324 32.251 34.152 1.00 47.79 ? 355 HOH A O 1 +HETATM 1170 O O . HOH C 3 . ? 12.491 24.840 7.594 1.00 39.45 ? 356 HOH A O 1 +HETATM 1171 O O . HOH C 3 . ? 25.066 15.777 15.214 1.00 27.39 ? 357 HOH A O 1 +HETATM 1172 O O . HOH C 3 . ? 27.138 17.638 17.834 1.00 45.12 ? 358 HOH A O 1 +HETATM 1173 O O . HOH C 3 . ? 27.611 19.792 19.503 1.00 24.45 ? 359 HOH A O 1 +HETATM 1174 O O . HOH C 3 . ? 11.358 8.880 19.119 1.00 24.31 ? 360 HOH A O 1 +HETATM 1175 O O . HOH C 3 . ? 16.252 27.169 24.557 1.00 25.40 ? 361 HOH A O 1 +HETATM 1176 O O . HOH C 3 . ? 22.049 27.870 4.565 1.00 25.37 ? 362 HOH A O 1 +HETATM 1177 O O . HOH C 3 . ? 11.533 6.689 34.501 1.00 29.92 ? 363 HOH A O 1 +HETATM 1178 O O . HOH C 3 . ? 13.269 4.551 36.338 1.00 45.75 ? 364 HOH A O 1 +HETATM 1179 O O . HOH C 3 . ? 23.149 9.493 41.173 1.00 30.10 ? 365 HOH A O 1 +HETATM 1180 O O . HOH C 3 . ? 21.090 12.171 43.973 1.00 27.97 ? 366 HOH A O 1 +HETATM 1181 O O . HOH C 3 . ? 11.884 13.399 42.560 1.00 23.28 ? 367 HOH A O 1 +HETATM 1182 O O . HOH C 3 . ? 29.542 17.520 20.025 1.00 38.32 ? 368 HOH A O 1 +HETATM 1183 O O . HOH C 3 . ? 31.058 17.427 22.538 1.00 37.85 ? 369 HOH A O 1 +HETATM 1184 O O . HOH C 3 . ? 31.928 9.444 23.294 1.00 46.07 ? 370 HOH A O 1 +HETATM 1185 O O . HOH C 3 . ? 25.699 10.933 9.557 1.00 44.12 ? 371 HOH A O 1 +HETATM 1186 O O . HOH C 3 . ? 26.533 13.428 16.334 1.00 45.21 ? 372 HOH A O 1 +HETATM 1187 O O . HOH C 3 . ? 27.078 16.850 13.245 1.00 39.52 ? 373 HOH A O 1 +HETATM 1188 O O . HOH C 3 . ? 20.596 32.070 6.807 1.00 36.38 ? 374 HOH A O 1 +HETATM 1189 O O . HOH C 3 . ? 17.126 28.421 9.515 1.00 23.81 ? 375 HOH A O 1 +HETATM 1190 O O . HOH C 3 . ? 16.626 32.383 11.231 1.00 20.11 ? 376 HOH A O 1 +HETATM 1191 O O . HOH C 3 . ? 6.046 30.510 19.639 1.00 29.02 ? 377 HOH A O 1 +HETATM 1192 O O . HOH C 3 . ? 9.543 16.072 11.145 1.00 50.91 ? 378 HOH A O 1 +HETATM 1193 O O . HOH C 3 . ? 8.174 14.289 20.240 1.00 54.21 ? 379 HOH A O 1 +HETATM 1194 O O . HOH C 3 . ? 11.561 10.834 22.873 1.00 43.23 ? 380 HOH A O 1 +HETATM 1195 O O . HOH C 3 . ? 5.486 15.385 24.922 1.00 50.19 ? 381 HOH A O 1 +HETATM 1196 O O . HOH C 3 . ? 6.038 21.424 43.276 1.00 46.64 ? 382 HOH A O 1 +HETATM 1197 O O . HOH C 3 . ? 34.144 19.165 27.284 1.00 41.41 ? 383 HOH A O 1 +HETATM 1198 O O . HOH C 3 . ? 16.916 27.142 42.621 1.00 29.32 ? 384 HOH A O 1 +HETATM 1199 O O . HOH C 3 . ? 25.509 24.918 41.520 1.00 32.12 ? 385 HOH A O 1 +HETATM 1200 O O . HOH C 3 . ? 31.446 7.504 31.389 1.00 28.93 ? 386 HOH A O 1 +HETATM 1201 O O . HOH C 3 . ? 18.212 20.893 5.892 1.00 29.90 ? 387 HOH A O 1 +HETATM 1202 O O . HOH C 3 . ? 15.148 27.608 7.685 1.00 30.91 ? 388 HOH A O 1 +HETATM 1203 O O . HOH C 3 . ? 2.656 23.148 20.117 1.00 35.98 ? 389 HOH A O 1 +HETATM 1204 O O . HOH C 3 . ? 3.100 22.690 28.640 1.00 31.31 ? 390 HOH A O 1 +HETATM 1205 O O . HOH C 3 . ? 13.699 19.720 21.819 1.00 26.56 ? 391 HOH A O 1 +HETATM 1206 O O . HOH C 3 . ? 26.833 28.283 32.272 1.00 31.48 ? 392 HOH A O 1 +HETATM 1207 O O . HOH C 3 . ? 20.458 26.214 25.811 1.00 24.39 ? 393 HOH A O 1 +HETATM 1208 O O . HOH C 3 . ? 32.304 27.731 18.152 1.00 41.66 ? 394 HOH A O 1 +HETATM 1209 O O . HOH C 3 . ? 24.283 13.868 42.687 1.00 35.59 ? 395 HOH A O 1 +HETATM 1210 O O . HOH C 3 . ? 11.833 12.657 45.160 1.00 38.30 ? 396 HOH A O 1 +HETATM 1211 O O . HOH C 3 . ? 1.988 27.992 43.589 1.00 33.97 ? 397 HOH A O 1 +HETATM 1212 O O . HOH C 3 . ? 32.913 22.982 40.176 1.00 39.26 ? 398 HOH A O 1 +HETATM 1213 O O . HOH C 3 . ? 32.435 20.043 40.169 1.00 33.87 ? 399 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 PRO 1 1 1 PRO PRO A . n +A 1 2 ASN 2 2 2 ASN ASN A . n +A 1 3 PHE 3 3 3 PHE PHE A . n +A 1 4 SER 4 4 4 SER SER A . n +A 1 5 GLY 5 5 5 GLY GLY A . n +A 1 6 ASN 6 6 6 ASN ASN A . n +A 1 7 TRP 7 7 7 TRP TRP A . n +A 1 8 LYS 8 8 8 LYS LYS A . n +A 1 9 ILE 9 9 9 ILE ILE A . n +A 1 10 ILE 10 10 10 ILE ILE A . n +A 1 11 ARG 11 11 11 ARG ARG A . n +A 1 12 SER 12 12 12 SER SER A . n +A 1 13 GLU 13 13 13 GLU GLU A . n +A 1 14 ASN 14 14 14 ASN ASN A . n +A 1 15 PHE 15 15 15 PHE PHE A . n +A 1 16 GLU 16 16 16 GLU GLU A . n +A 1 17 GLU 17 17 17 GLU GLU A . n +A 1 18 LEU 18 18 18 LEU LEU A . n +A 1 19 LEU 19 19 19 LEU LEU A . n +A 1 20 LYS 20 20 20 LYS LYS A . n +A 1 21 VAL 21 21 21 VAL VAL A . n +A 1 22 LEU 22 22 22 LEU LEU A . n +A 1 23 GLY 23 23 23 GLY GLY A . n +A 1 24 VAL 24 24 24 VAL VAL A . n +A 1 25 ASN 25 25 25 ASN ASN A . n +A 1 26 VAL 26 26 26 VAL VAL A . n +A 1 27 MET 27 27 27 MET MET A . n +A 1 28 LEU 28 28 28 LEU LEU A . n +A 1 29 ARG 29 29 29 ARG ARG A . n +A 1 30 LYS 30 30 30 LYS LYS A . n +A 1 31 ILE 31 31 31 ILE ILE A . n +A 1 32 ALA 32 32 32 ALA ALA A . n +A 1 33 VAL 33 33 33 VAL VAL A . n +A 1 34 ALA 34 34 34 ALA ALA A . n +A 1 35 ALA 35 35 35 ALA ALA A . n +A 1 36 ALA 36 36 36 ALA ALA A . n +A 1 37 SER 37 37 37 SER SER A . n +A 1 38 LYS 38 38 38 LYS LYS A . n +A 1 39 PRO 39 39 39 PRO PRO A . n +A 1 40 ALA 40 40 40 ALA ALA A . n +A 1 41 VAL 41 41 41 VAL VAL A . n +A 1 42 GLU 42 42 42 GLU GLU A . n +A 1 43 ILE 43 43 43 ILE ILE A . n +A 1 44 LYS 44 44 44 LYS LYS A . n +A 1 45 GLN 45 45 45 GLN GLN A . n +A 1 46 GLU 46 46 46 GLU GLU A . n +A 1 47 GLY 47 47 47 GLY GLY A . n +A 1 48 ASP 48 48 48 ASP ASP A . n +A 1 49 THR 49 49 49 THR THR A . n +A 1 50 PHE 50 50 50 PHE PHE A . n +A 1 51 TYR 51 51 51 TYR TYR 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 THR 54 54 54 THR THR A . n +A 1 55 SER 55 55 55 SER SER A . n +A 1 56 THR 56 56 56 THR THR A . n +A 1 57 THR 57 57 57 THR THR A . n +A 1 58 VAL 58 58 58 VAL VAL A . n +A 1 59 ARG 59 59 59 ARG ARG A . n +A 1 60 THR 60 60 60 THR THR A . n +A 1 61 THR 61 61 61 THR THR A . n +A 1 62 GLU 62 62 62 GLU GLU A . n +A 1 63 ILE 63 63 63 ILE ILE A . n +A 1 64 ASN 64 64 64 ASN ASN A . n +A 1 65 PHE 65 65 65 PHE PHE A . n +A 1 66 LYS 66 66 66 LYS LYS A . n +A 1 67 VAL 67 67 67 VAL VAL A . n +A 1 68 GLY 68 68 68 GLY GLY A . n +A 1 69 GLU 69 69 69 GLU GLU A . n +A 1 70 GLU 70 70 70 GLU GLU A . n +A 1 71 PHE 71 71 71 PHE PHE A . n +A 1 72 GLU 72 72 72 GLU GLU A . n +A 1 73 GLU 73 73 73 GLU GLU A . n +A 1 74 GLN 74 74 74 GLN GLN A . n +A 1 75 THR 75 75 75 THR THR A . n +A 1 76 VAL 76 76 76 VAL VAL A . n +A 1 77 ASP 77 77 77 ASP ASP A . n +A 1 78 GLY 78 78 78 GLY GLY A . n +A 1 79 ARG 79 79 79 ARG ARG A . n +A 1 80 PRO 80 80 80 PRO PRO A . n +A 1 81 CYS 81 81 81 CYS CYS A . n +A 1 82 LYS 82 82 82 LYS LYS A . n +A 1 83 SER 83 83 83 SER SER A . n +A 1 84 LEU 84 84 84 LEU LEU A . n +A 1 85 VAL 85 85 85 VAL VAL A . n +A 1 86 LYS 86 86 86 LYS LYS A . n +A 1 87 TRP 87 87 87 TRP TRP A . n +A 1 88 GLU 88 88 88 GLU GLU A . n +A 1 89 SER 89 89 89 SER SER A . n +A 1 90 GLU 90 90 90 GLU GLU A . n +A 1 91 ASN 91 91 91 ASN ASN A . n +A 1 92 LYS 92 92 92 LYS LYS A . n +A 1 93 MET 93 93 93 MET MET A . n +A 1 94 VAL 94 94 94 VAL VAL A . n +A 1 95 CYS 95 95 95 CYS CYS A . n +A 1 96 GLU 96 96 96 GLU GLU A . n +A 1 97 GLN 97 97 97 GLN GLN A . n +A 1 98 LYS 98 98 98 LYS LYS A . n +A 1 99 LEU 99 99 99 LEU LEU A . n +A 1 100 LEU 100 100 100 LEU LEU A . n +A 1 101 LYS 101 101 101 LYS LYS A . n +A 1 102 GLY 102 102 102 GLY GLY A . n +A 1 103 GLU 103 103 103 GLU GLU A . n +A 1 104 GLY 104 104 104 GLY GLY A . n +A 1 105 PRO 105 105 105 PRO PRO A . n +A 1 106 LYS 106 106 106 LYS LYS A . n +A 1 107 THR 107 107 107 THR THR A . n +A 1 108 SER 108 108 108 SER SER A . n +A 1 109 TRP 109 109 109 TRP TRP A . n +A 1 110 THR 110 110 110 THR THR A . n +A 1 111 ARG 111 111 111 ARG ARG A . n +A 1 112 GLU 112 112 112 GLU GLU A . n +A 1 113 LEU 113 113 113 LEU LEU A . n +A 1 114 THR 114 114 114 THR THR A . n +A 1 115 ASN 115 115 115 ASN ASN A . n +A 1 116 ASP 116 116 116 ASP ASP A . n +A 1 117 GLY 117 117 117 GLY GLY A . n +A 1 118 GLU 118 118 118 GLU GLU A . n +A 1 119 LEU 119 119 119 LEU LEU A . n +A 1 120 ILE 120 120 120 ILE ILE A . n +A 1 121 LEU 121 121 121 LEU LEU A . n +A 1 122 THR 122 122 122 THR THR A . n +A 1 123 MET 123 123 123 MET MET A . n +A 1 124 THR 124 124 124 THR THR A . n +A 1 125 ALA 125 125 125 ALA ALA A . n +A 1 126 ASP 126 126 126 ASP ASP A . n +A 1 127 ASP 127 127 127 ASP ASP A . n +A 1 128 VAL 128 128 128 VAL VAL A . n +A 1 129 VAL 129 129 129 VAL VAL A . n +A 1 130 CYS 130 130 130 CYS CYS A . n +A 1 131 THR 131 131 131 THR THR A . n +A 1 132 ARG 132 132 132 ARG ARG A . n +A 1 133 VAL 133 133 133 VAL VAL A . n +A 1 134 TYR 134 134 134 TYR TYR A . n +A 1 135 VAL 135 135 135 VAL VAL A . n +A 1 136 ARG 136 136 136 ARG ARG A . n +A 1 137 GLU 137 137 137 GLU GLU A . n +# +loop_ +_pdbx_nonpoly_scheme.asym_id +_pdbx_nonpoly_scheme.entity_id +_pdbx_nonpoly_scheme.mon_id +_pdbx_nonpoly_scheme.ndb_seq_num +_pdbx_nonpoly_scheme.pdb_seq_num +_pdbx_nonpoly_scheme.auth_seq_num +_pdbx_nonpoly_scheme.pdb_mon_id +_pdbx_nonpoly_scheme.auth_mon_id +_pdbx_nonpoly_scheme.pdb_strand_id +_pdbx_nonpoly_scheme.pdb_ins_code +B 2 REA 1 200 200 REA REA A . +C 3 HOH 1 300 300 HOH HOH A . +C 3 HOH 2 301 301 HOH HOH A . +C 3 HOH 3 302 302 HOH HOH A . +C 3 HOH 4 303 303 HOH HOH A . +C 3 HOH 5 304 304 HOH HOH A . +C 3 HOH 6 305 305 HOH HOH A . +C 3 HOH 7 306 306 HOH HOH A . +C 3 HOH 8 307 307 HOH HOH A . +C 3 HOH 9 308 308 HOH HOH A . +C 3 HOH 10 309 309 HOH HOH A . +C 3 HOH 11 310 310 HOH HOH A . +C 3 HOH 12 311 311 HOH HOH A . +C 3 HOH 13 312 312 HOH HOH A . +C 3 HOH 14 313 313 HOH HOH A . +C 3 HOH 15 314 314 HOH HOH A . +C 3 HOH 16 315 315 HOH HOH A . +C 3 HOH 17 316 316 HOH HOH A . +C 3 HOH 18 317 317 HOH HOH A . +C 3 HOH 19 318 318 HOH HOH A . +C 3 HOH 20 319 319 HOH HOH A . +C 3 HOH 21 320 320 HOH HOH A . +C 3 HOH 22 321 321 HOH HOH A . +C 3 HOH 23 322 322 HOH HOH A . +C 3 HOH 24 323 323 HOH HOH A . +C 3 HOH 25 324 324 HOH HOH A . +C 3 HOH 26 325 325 HOH HOH A . +C 3 HOH 27 326 326 HOH HOH A . +C 3 HOH 28 327 327 HOH HOH A . +C 3 HOH 29 328 328 HOH HOH A . +C 3 HOH 30 329 329 HOH HOH A . +C 3 HOH 31 330 330 HOH HOH A . +C 3 HOH 32 331 331 HOH HOH A . +C 3 HOH 33 332 332 HOH HOH A . +C 3 HOH 34 333 333 HOH HOH A . +C 3 HOH 35 334 334 HOH HOH A . +C 3 HOH 36 335 335 HOH HOH A . +C 3 HOH 37 336 336 HOH HOH A . +C 3 HOH 38 337 337 HOH HOH A . +C 3 HOH 39 338 338 HOH HOH A . +C 3 HOH 40 339 339 HOH HOH A . +C 3 HOH 41 340 340 HOH HOH A . +C 3 HOH 42 341 341 HOH HOH A . +C 3 HOH 43 342 342 HOH HOH A . +C 3 HOH 44 343 343 HOH HOH A . +C 3 HOH 45 344 344 HOH HOH A . +C 3 HOH 46 345 345 HOH HOH A . +C 3 HOH 47 346 346 HOH HOH A . +C 3 HOH 48 347 347 HOH HOH A . +C 3 HOH 49 348 348 HOH HOH A . +C 3 HOH 50 349 349 HOH HOH A . +C 3 HOH 51 350 350 HOH HOH A . +C 3 HOH 52 351 351 HOH HOH A . +C 3 HOH 53 352 352 HOH HOH A . +C 3 HOH 54 353 353 HOH HOH A . +C 3 HOH 55 354 354 HOH HOH A . +C 3 HOH 56 355 355 HOH HOH A . +C 3 HOH 57 356 356 HOH HOH A . +C 3 HOH 58 357 357 HOH HOH A . +C 3 HOH 59 358 358 HOH HOH A . +C 3 HOH 60 359 359 HOH HOH A . +C 3 HOH 61 360 360 HOH HOH A . +C 3 HOH 62 361 361 HOH HOH A . +C 3 HOH 63 362 362 HOH HOH A . +C 3 HOH 64 363 363 HOH HOH A . +C 3 HOH 65 364 364 HOH HOH A . +C 3 HOH 66 365 365 HOH HOH A . +C 3 HOH 67 366 366 HOH HOH A . +C 3 HOH 68 367 367 HOH HOH A . +C 3 HOH 69 368 368 HOH HOH A . +C 3 HOH 70 369 369 HOH HOH A . +C 3 HOH 71 370 370 HOH HOH A . +C 3 HOH 72 371 371 HOH HOH A . +C 3 HOH 73 372 372 HOH HOH A . +C 3 HOH 74 373 373 HOH HOH A . +C 3 HOH 75 374 374 HOH HOH A . +C 3 HOH 76 375 375 HOH HOH A . +C 3 HOH 77 376 376 HOH HOH A . +C 3 HOH 78 377 377 HOH HOH A . +C 3 HOH 79 378 378 HOH HOH A . +C 3 HOH 80 379 379 HOH HOH A . +C 3 HOH 81 380 380 HOH HOH A . +C 3 HOH 82 381 381 HOH HOH A . +C 3 HOH 83 382 382 HOH HOH A . +C 3 HOH 84 383 383 HOH HOH A . +C 3 HOH 85 384 384 HOH HOH A . +C 3 HOH 86 385 385 HOH HOH A . +C 3 HOH 87 386 386 HOH HOH A . +C 3 HOH 88 387 387 HOH HOH A . +C 3 HOH 89 388 388 HOH HOH A . +C 3 HOH 90 389 389 HOH HOH A . +C 3 HOH 91 390 390 HOH HOH A . +C 3 HOH 92 391 391 HOH HOH A . +C 3 HOH 93 392 392 HOH HOH A . +C 3 HOH 94 393 393 HOH HOH A . +C 3 HOH 95 394 394 HOH HOH A . +C 3 HOH 96 395 395 HOH HOH A . +C 3 HOH 97 396 396 HOH HOH A . +C 3 HOH 98 397 397 HOH HOH A . +C 3 HOH 99 398 398 HOH HOH A . +C 3 HOH 100 399 399 HOH HOH A . +# +_pdbx_struct_assembly.id 1 +_pdbx_struct_assembly.details author_defined_assembly +_pdbx_struct_assembly.method_details ? +_pdbx_struct_assembly.oligomeric_details monomeric +_pdbx_struct_assembly.oligomeric_count 1 +# +_pdbx_struct_assembly_gen.assembly_id 1 +_pdbx_struct_assembly_gen.oper_expression 1 +_pdbx_struct_assembly_gen.asym_id_list A,B,C +# +_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 +# +_pdbx_audit_revision_details.ordinal 1 +_pdbx_audit_revision_details.revision_ordinal 1 +_pdbx_audit_revision_details.data_content_type 'Structure model' +_pdbx_audit_revision_details.provider repository +_pdbx_audit_revision_details.type 'Initial release' +_pdbx_audit_revision_details.description ? +# +loop_ +_pdbx_audit_revision_group.ordinal +_pdbx_audit_revision_group.revision_ordinal +_pdbx_audit_revision_group.data_content_type +_pdbx_audit_revision_group.group +1 2 'Structure model' 'Version format compliance' +2 3 'Structure model' 'Version format compliance' +# +loop_ +_software.name +_software.classification +_software.version +_software.citation_id +_software.pdbx_ordinal +_software.date +X-PLOR 'model building' . ? 1 ? +X-PLOR refinement . ? 2 ? +X-PLOR phasing . ? 3 ? +dssp other ? ? 4 ? +# +loop_ +_pdbx_validate_torsion.id +_pdbx_validate_torsion.PDB_model_num +_pdbx_validate_torsion.auth_comp_id +_pdbx_validate_torsion.auth_asym_id +_pdbx_validate_torsion.auth_seq_id +_pdbx_validate_torsion.PDB_ins_code +_pdbx_validate_torsion.label_alt_id +_pdbx_validate_torsion.phi +_pdbx_validate_torsion.psi +1 1 GLU A 73 ? ? -144.94 -154.28 +2 1 ASP A 126 ? ? 55.69 -115.96 +# +loop_ +_pdbx_entity_nonpoly.entity_id +_pdbx_entity_nonpoly.name +_pdbx_entity_nonpoly.comp_id +2 'RETINOIC ACID' REA +3 water HOH +# diff --git a/test/1cbs.cif.gz b/test/1cbs.cif.gz new file mode 100644 index 0000000000000000000000000000000000000000..fdf71d1a6d4fb9a58ab9b427c5dd89ab47b062ec GIT binary patch literal 37179 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KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . +HEADER RETINOIC-ACID TRANSPORT 28-SEP-94 1CBS . +COMPND MOL_ID: 1; MOLECULE: CELLULAR RETINOIC ACID BINDING PROTEIN TYPE II; CHAIN: A; ENGINEERED: YES . +SOURCE MOL_ID: 1; ORGANISM_COMMON: human; GENE: HUMAN CRABP-II; CELL_LINE: BL21; ORGANISM_SCIENTIFIC: Homo sapiens; ORGA... . +AUTHOR G.J.Kleywegt; T.Bergfors; T.A.Jones . + 137 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . + 7905.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . + 94 68.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . + 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . + 65 47.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . + 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . + 3 2.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . + 4 2.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . + 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . + 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . + 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . + 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . + 7 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . + 9 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . + 14 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . + 1 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . + 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . + 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . + 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . + 0 0 1 1 1 1 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . + 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . + # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA + 1 1 A P 0 0 64 0, 0.0 2,-0.5 0, 0.0 91,-0.0 0.000 360.0 360.0 360.0 151.2 18.1 13.5 43.7 + 2 2 A N + 0 0 89 1,-0.1 89,-0.0 2,-0.1 44,-0.0 -0.903 360.0 172.5-124.5 100.5 20.6 16.5 43.6 + 3 3 A F + 0 0 1 -2,-0.5 40,-0.2 110,-0.0 -1,-0.1 0.524 40.0 127.0 -80.0 -9.9 21.1 17.8 40.1 + 4 4 A S + 0 0 28 41,-0.1 2,-0.3 38,-0.1 40,-0.2 -0.158 37.2 69.9 -55.6 140.2 23.2 20.8 41.5 + 5 5 A G E S-A 43 0A 19 38,-2.5 38,-2.6 2,-0.1 2,-0.6 -0.868 82.5 -67.6 145.0 177.2 26.6 21.5 40.1 + 6 6 A N E -A 42 0A 78 -2,-0.3 131,-2.8 36,-0.2 2,-0.4 -0.958 54.1-159.8-104.9 115.8 28.8 22.7 37.2 + 7 7 A W E -AB 41 136A 1 34,-2.8 34,-1.4 -2,-0.6 2,-0.4 -0.824 13.0-164.1-107.0 141.0 28.5 20.1 34.4 + 8 8 A K E - B 0 135A 92 127,-3.0 127,-2.3 -2,-0.4 2,-0.1 -0.933 28.2-112.8-119.6 141.9 30.8 19.4 31.5 + 9 9 A I E + B 0 134A 26 30,-0.4 125,-0.3 -2,-0.4 3,-0.1 -0.449 32.7 170.7 -78.1 144.9 29.7 17.4 28.4 + 10 10 A I E + 0 0A 86 123,-3.1 2,-0.3 1,-0.4 124,-0.2 0.456 69.4 21.2-126.0 -12.2 31.3 14.0 27.7 + 11 11 A R E - B 0 133A 141 122,-1.3 122,-2.5 2,-0.0 -1,-0.4 -0.954 53.6-178.8-159.0 138.7 29.0 12.7 24.9 + 12 12 A S E - B 0 132A 48 -2,-0.3 2,-0.4 120,-0.2 120,-0.2 -0.982 9.1-177.7-140.7 127.1 26.6 14.2 22.3 + 13 13 A E E - B 0 131A 95 118,-2.5 118,-1.5 -2,-0.4 -2,-0.0 -0.986 62.7 -1.8-128.8 138.0 24.6 12.3 19.8 + 14 14 A N S > S+ 0 0 64 -2,-0.4 4,-1.6 116,-0.2 5,-0.1 0.655 75.6 137.6 65.5 22.9 22.2 13.4 17.0 + 15 15 A F H > S+ 0 0 23 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.940 73.9 44.8 -66.9 -48.6 22.4 17.2 17.7 + 16 16 A E H > S+ 0 0 67 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.902 111.2 55.1 -61.6 -39.6 22.6 18.3 14.1 + 17 17 A E H > S+ 0 0 91 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.857 106.0 52.0 -60.9 -36.1 19.8 15.9 13.1 + 18 18 A L H X S+ 0 0 1 -4,-1.6 4,-1.7 1,-0.2 -1,-0.2 0.921 109.6 49.8 -65.5 -43.2 17.5 17.5 15.8 + 19 19 A L H <>S+ 0 0 5 -4,-1.9 5,-2.4 1,-0.2 -2,-0.2 0.852 106.3 56.4 -65.4 -32.2 18.3 20.9 14.3 + 20 20 A K H ><5S+ 0 0 103 -4,-2.0 3,-1.5 1,-0.2 -1,-0.2 0.929 106.5 48.6 -65.1 -45.5 17.4 19.6 10.8 + 21 21 A V H 3<5S+ 0 0 53 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.860 107.3 56.5 -62.3 -36.0 14.0 18.5 11.9 + 22 22 A L T 3<5S- 0 0 10 -4,-1.7 -1,-0.3 -5,-0.1 -2,-0.2 0.481 120.3-112.1 -75.2 -4.6 13.4 21.9 13.6 + 23 23 A G T < 5 + 0 0 63 -3,-1.5 2,-0.4 1,-0.2 -3,-0.2 0.696 58.8 158.5 84.0 20.3 14.1 23.5 10.2 + 24 24 A V < - 0 0 28 -5,-2.4 -1,-0.2 1,-0.1 -2,-0.1 -0.661 41.2-117.3 -79.6 130.0 17.4 25.2 10.9 + 25 25 A N > - 0 0 92 -2,-0.4 4,-2.5 1,-0.1 3,-0.2 -0.143 25.5-100.1 -67.0 161.3 19.4 25.9 7.6 + 26 26 A V H > S+ 0 0 97 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.835 117.9 43.9 -47.2 -52.0 22.8 24.4 6.7 + 27 27 A M H > S+ 0 0 148 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.862 114.2 48.8 -67.6 -38.7 24.9 27.4 7.6 + 28 28 A L H > S+ 0 0 97 -3,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.872 110.3 54.0 -68.8 -34.0 23.2 28.2 10.9 + 29 29 A R H X S+ 0 0 26 -4,-2.5 4,-3.0 2,-0.2 5,-0.3 0.924 104.0 54.4 -63.4 -44.3 23.5 24.5 11.8 + 30 30 A K H X S+ 0 0 164 -4,-1.9 4,-1.6 1,-0.2 -1,-0.2 0.928 111.7 44.7 -54.8 -47.3 27.2 24.6 11.2 + 31 31 A I H X S+ 0 0 93 -4,-1.7 4,-1.9 1,-0.2 -2,-0.2 0.935 114.7 48.3 -62.9 -48.6 27.6 27.5 13.7 + 32 32 A A H X S+ 0 0 28 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.914 109.1 51.5 -61.0 -48.3 25.3 25.9 16.3 + 33 33 A V H X S+ 0 0 49 -4,-3.0 4,-0.5 1,-0.2 -1,-0.2 0.880 110.3 48.7 -59.1 -41.5 26.9 22.5 16.3 + 34 34 A A H >< S+ 0 0 61 -4,-1.6 3,-0.8 -5,-0.3 4,-0.2 0.933 115.2 43.9 -65.9 -45.8 30.4 23.9 16.8 + 35 35 A A H >< S+ 0 0 4 -4,-1.9 3,-1.2 1,-0.2 22,-0.2 0.878 110.0 56.3 -68.1 -36.3 29.4 26.1 19.7 + 36 36 A A H 3< S+ 0 0 10 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.552 88.7 76.5 -73.9 -8.6 27.3 23.4 21.3 + 37 37 A S T << S+ 0 0 74 -3,-0.8 -1,-0.2 -4,-0.5 -2,-0.1 0.667 103.3 35.9 -76.7 -14.7 30.2 21.0 21.5 + 38 38 A K S < S+ 0 0 129 -3,-1.2 -1,-0.2 -4,-0.2 19,-0.1 -0.500 80.2 163.6-135.8 65.0 31.7 22.9 24.5 + 39 39 A P - 0 0 13 0, 0.0 2,-0.5 0, 0.0 -30,-0.4 -0.429 32.9-139.6 -84.3 157.8 28.9 24.2 26.7 + 40 40 A A E - C 0 55A 56 15,-2.1 15,-3.0 -2,-0.1 2,-0.5 -0.988 25.8-169.0-111.4 121.5 29.2 25.4 30.3 + 41 41 A V E -AC 7 54A 7 -34,-1.4 -34,-2.8 -2,-0.5 2,-0.5 -0.976 9.8-176.7-119.1 128.1 26.2 24.2 32.3 + 42 42 A E E -AC 6 53A 56 11,-2.5 11,-2.6 -2,-0.5 2,-0.4 -0.984 2.8-175.2-124.9 124.3 25.3 25.3 35.8 + 43 43 A I E -AC 5 52A 3 -38,-2.6 -38,-2.5 -2,-0.5 2,-0.4 -0.963 6.0-174.1-121.0 134.3 22.4 23.9 37.8 + 44 44 A K E - C 0 51A 114 7,-2.2 7,-1.8 -2,-0.4 2,-0.4 -0.998 10.8-174.0-126.7 121.9 21.1 25.1 41.2 + 45 45 A Q E + C 0 50A 29 -2,-0.4 2,-0.4 5,-0.2 5,-0.2 -0.969 17.1 177.2-122.2 135.7 18.4 23.0 42.9 + 46 46 A E E > S- C 0 49A 166 3,-2.5 3,-1.7 -2,-0.4 2,-0.5 -0.849 71.6 -60.6-134.0 90.9 16.4 23.7 46.1 + 47 47 A G T 3 S- 0 0 51 -2,-0.4 -1,-0.0 1,-0.3 19,-0.0 -0.529 121.1 -13.7 71.2-119.2 13.9 21.0 46.5 + 48 48 A D T 3 S+ 0 0 67 -2,-0.5 19,-2.4 -3,-0.1 2,-0.5 0.233 116.9 99.1-101.2 12.8 11.6 21.1 43.4 + 49 49 A T E < -CD 46 66A 69 -3,-1.7 -3,-2.5 17,-0.2 2,-0.3 -0.888 54.3-172.5-104.0 129.6 12.9 24.6 42.3 + 50 50 A F E -CD 45 65A 2 15,-3.0 15,-2.1 -2,-0.5 2,-0.4 -0.901 22.3-170.5-127.8 149.5 15.5 24.7 39.6 + 51 51 A Y E -CD 44 64A 41 -7,-1.8 -7,-2.2 -2,-0.3 2,-0.4 -0.995 16.4-175.9-132.3 124.9 17.7 27.3 37.9 + 52 52 A I E -CD 43 63A 2 11,-2.3 11,-2.5 -2,-0.4 2,-0.5 -0.980 5.8-174.6-131.1 119.3 19.5 26.0 34.8 + 53 53 A K E -CD 42 62A 71 -11,-2.6 -11,-2.5 -2,-0.4 2,-0.5 -0.967 0.6-175.0-115.1 121.8 22.0 28.1 32.9 + 54 54 A T E -CD 41 61A 32 7,-2.5 7,-2.3 -2,-0.5 2,-0.4 -0.969 11.8-170.1-118.9 119.0 23.5 26.7 29.6 + 55 55 A S E +CD 40 60A 40 -15,-3.0 -15,-2.1 -2,-0.5 2,-0.3 -0.888 16.2 157.5-120.5 137.5 26.2 28.9 28.0 + 56 56 A T - 0 0 29 3,-0.9 3,-0.3 -2,-0.4 -20,-0.1 -0.899 55.0 -98.1-140.6 168.5 28.0 28.8 24.7 + 57 57 A T S S+ 0 0 113 -2,-0.3 3,-0.1 -22,-0.2 -21,-0.0 0.701 122.9 34.9 -62.8 -20.9 29.9 31.5 22.6 + 58 58 A V S S+ 0 0 85 1,-0.3 2,-0.3 -26,-0.1 -1,-0.2 0.543 126.6 14.3-112.4 -10.4 26.7 32.1 20.5 + 59 59 A R - 0 0 97 -3,-0.3 -3,-0.9 -24,-0.1 2,-0.4 -0.899 52.0-169.3-169.0 135.3 23.8 31.7 22.9 + 60 60 A T E -D 55 0A 67 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.986 9.4-169.0-129.9 134.7 23.1 31.5 26.6 + 61 61 A T E -D 54 0A 51 -7,-2.3 -7,-2.5 -2,-0.4 2,-0.4 -0.957 4.9-170.6-124.3 144.3 19.8 30.4 28.2 + 62 62 A E E -D 53 0A 112 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.978 10.4-175.8-133.9 117.2 18.7 30.7 31.8 + 63 63 A I E -D 52 0A 20 -11,-2.5 -11,-2.3 -2,-0.4 2,-0.4 -0.892 10.3-166.6-118.8 147.4 15.5 29.0 32.9 + 64 64 A N E +D 51 0A 109 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.987 23.9 152.5-130.4 122.4 13.8 29.1 36.3 + 65 65 A F E -D 50 0A 10 -15,-2.1 -15,-3.0 -2,-0.4 2,-0.4 -0.977 38.3-140.1-149.7 160.9 11.1 26.6 37.1 + 66 66 A K E > -D 49 0A 82 3,-0.4 3,-2.0 -2,-0.3 19,-0.3 -0.972 44.0-104.7-117.8 132.7 9.3 24.7 39.8 + 67 67 A V T 3 S+ 0 0 16 -19,-2.4 19,-0.2 -2,-0.4 3,-0.1 -0.410 107.2 20.4 -59.2 130.3 8.3 21.1 39.0 + 68 68 A G T 3 S+ 0 0 48 17,-2.7 2,-0.5 1,-0.2 -1,-0.3 0.378 103.5 101.8 91.4 -2.6 4.6 21.0 38.3 + 69 69 A E S < S- 0 0 111 -3,-2.0 -3,-0.4 16,-0.1 16,-0.4 -0.957 74.5-116.4-119.7 127.6 4.2 24.7 37.6 + 70 70 A E + 0 0 126 -2,-0.5 2,-0.3 14,-0.1 14,-0.2 -0.295 39.9 168.6 -62.3 140.7 3.9 26.1 34.1 + 71 71 A F E -E 83 0A 25 12,-2.4 12,-3.2 -6,-0.1 2,-0.4 -0.902 30.8-112.1-143.5 174.1 6.6 28.4 32.8 + 72 72 A E E +E 82 0A 112 -2,-0.3 10,-0.2 10,-0.2 2,-0.2 -0.936 45.1 135.3-119.4 132.7 7.8 30.1 29.6 + 73 73 A E E -E 81 0A 25 8,-2.1 8,-2.4 -2,-0.4 2,-0.3 -0.644 46.1 -93.1-144.9-154.3 11.1 29.3 27.8 + 74 74 A Q E -E 80 0A 83 6,-0.3 25,-0.0 -2,-0.2 2,-0.0 -0.963 28.5-111.5-135.1 153.8 12.2 28.7 24.2 + 75 75 A T > - 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Redistributions of source code must retain the above copyright notice, this + * list of conditions and the following disclaimer + * 2. Redistributions in binary form must reproduce the above copyright notice, + * this list of conditions and the following disclaimer in the documentation + * and/or other materials provided with the distribution. + * + * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND + * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED + * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE + * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR + * ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES + * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; + * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND + * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT + * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS + * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. + */ + +#define BOOST_TEST_MODULE DSSP_Test +#include +#include + +#include + +#include +#include +#include +#include + +#include "dssp.hpp" + +namespace ba = boost::algorithm; + +// -------------------------------------------------------------------- + +BOOST_AUTO_TEST_CASE(ut_dssp) +{ + using namespace std::literals; + + mmcif::File f("1cbs.cif.gz"); + mmcif::Structure structure(f, 1, mmcif::StructureOpenOptions::SkipHydrogen); + + mmcif::DSSP dssp(structure, 3, true); + + std::stringstream test; + + writeDSSP(structure, dssp, test); + + std::ifstream reference("1cbs.dssp"); + + BOOST_ASSERT(reference.is_open()); + + std::string line_t, line_r; + BOOST_ASSERT (std::getline(test, line_t) and std::getline(reference, line_r)); + BOOST_ASSERT(line_t.compare(0, 104, "==== Secondary Structure Definition by the program DSSP, NKI version 4.0 ==== ") == 0); + + for (int line_nr = 1; ; ++line_nr) + { + bool done_t = not std::getline(test, line_t); + bool done_r = not std::getline(reference, line_r); + + BOOST_CHECK_EQUAL(done_r, done_t); + if (done_r) + break; + + if (line_t != line_r) + std::cerr << line_nr << std::endl + << line_t << std::endl + << line_r << std::endl; + + BOOST_CHECK(line_t == line_r); + } + + BOOST_CHECK(test.eof()); + BOOST_CHECK(reference.eof()); +} + + +BOOST_AUTO_TEST_CASE(ut_mmcif) +{ + using namespace std::literals; + + mmcif::File f("1cbs.cif.gz"); + mmcif::Structure structure(f, 1, mmcif::StructureOpenOptions::SkipHydrogen); + + mmcif::DSSP dssp(structure, 3, true); + + std::stringstream test; + + annotateDSSP(structure, dssp, true, test); + + std::ifstream reference("1cbs-dssp.cif"); + + BOOST_ASSERT(reference.is_open()); + + std::string line_t, line_r; + BOOST_ASSERT (std::getline(test, line_t) and std::getline(reference, line_r)); + BOOST_ASSERT(line_t.compare(0, 104, "==== Secondary Structure Definition by the program DSSP, NKI version 4.0 ==== ") == 0); + + for (int line_nr = 1; ; ++line_nr) + { + bool done_t = not std::getline(test, line_t); + bool done_r = not std::getline(reference, line_r); + + BOOST_CHECK_EQUAL(done_r, done_t); + if (done_r) + break; + + if (line_t != line_r) + std::cerr << line_nr << std::endl + << line_t << std::endl + << line_r << std::endl; + + BOOST_CHECK(line_t == line_r); + } + + BOOST_CHECK(test.eof()); + BOOST_CHECK(reference.eof()); +}